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 3p3n_1_B DATA FIRST_RESID 1936 DATA SEQUENCE RLLEASADAN 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 1936 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1936 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1936 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1936 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 1937 L N 1.246 122.469 121.223 -0.000 0.000 2.446 1937 L HA 0.409 4.749 4.340 -0.000 0.000 0.219 1937 L C 1.420 178.290 176.870 -0.000 0.000 1.116 1937 L CA 1.124 55.964 54.840 -0.000 0.000 0.844 1937 L CB -0.180 41.879 42.059 -0.000 0.000 0.970 1937 L HN 0.297 8.527 8.230 -0.000 0.000 0.457 1938 L N -0.158 121.065 121.223 -0.000 0.000 2.492 1938 L HA 0.043 4.383 4.340 -0.000 0.000 0.223 1938 L C 1.205 178.075 176.870 -0.000 0.000 1.132 1938 L CA 0.137 54.977 54.840 -0.000 0.000 0.850 1938 L CB -0.690 41.369 42.059 -0.000 0.000 0.966 1938 L HN 0.282 8.512 8.230 -0.000 0.000 0.454 1939 E N 1.039 121.239 120.200 -0.000 0.000 2.384 1939 E HA 0.509 4.859 4.350 -0.000 0.000 0.266 1939 E C 0.094 176.694 176.600 -0.000 0.000 1.012 1939 E CA 0.331 56.731 56.400 -0.000 0.000 0.901 1939 E CB 0.545 30.245 29.700 -0.000 0.000 0.967 1939 E HN 0.344 8.704 8.360 -0.000 0.000 0.435 1940 A N 2.040 124.860 122.820 -0.000 0.000 2.269 1940 A HA 0.792 5.112 4.320 -0.000 0.000 0.327 1940 A C 0.735 178.319 177.584 -0.000 0.000 1.112 1940 A CA 0.237 52.274 52.037 -0.000 0.000 0.865 1940 A CB 1.626 20.626 19.000 -0.000 0.000 1.227 1940 A HN 0.855 9.005 8.150 -0.000 0.000 0.498 1941 S N -1.120 114.580 115.700 -0.000 0.000 2.589 1941 S HA 0.749 5.219 4.470 -0.000 0.000 0.272 1941 S C -0.218 174.382 174.600 -0.000 0.000 1.096 1941 S CA 0.172 58.372 58.200 -0.000 0.000 0.985 1941 S CB 1.145 64.345 63.200 -0.000 0.000 1.278 1941 S HN 2.084 10.393 8.310 -0.000 0.000 0.528 1942 A N 1.953 124.773 122.820 -0.000 0.000 3.307 1942 A HA 0.470 4.790 4.320 -0.000 0.000 0.289 1942 A C -1.530 176.054 177.584 -0.000 0.000 1.138 1942 A CA -0.582 51.455 52.037 -0.000 0.000 0.860 1942 A CB 0.105 19.105 19.000 -0.000 0.000 1.318 1942 A HN 0.586 8.736 8.150 -0.000 0.000 0.551 1943 D N 1.086 121.486 120.400 -0.000 0.000 2.185 1943 D HA 0.767 5.407 4.640 -0.000 0.000 0.247 1943 D C 0.035 176.335 176.300 -0.000 0.000 1.027 1943 D CA 0.277 54.277 54.000 -0.000 0.000 0.861 1943 D CB 2.240 43.040 40.800 -0.000 0.000 1.202 1943 D HN 0.654 9.024 8.370 -0.000 0.000 0.453 1944 A N 1.974 124.794 122.820 -0.000 0.000 2.566 1944 A HA 0.543 4.863 4.320 -0.000 0.000 0.292 1944 A C -0.173 177.411 177.584 -0.000 0.000 1.112 1944 A CA -0.765 51.272 52.037 -0.000 0.000 0.707 1944 A CB 1.166 20.166 19.000 -0.000 0.000 1.302 1944 A HN 0.425 8.575 8.150 -0.000 0.000 0.409 1945 N N 0.000 118.700 118.700 -0.000 0.000 1.763 1945 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1945 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 1945 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 1945 N HN 0.000 8.380 8.380 -0.000 0.000 0.667