============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 8 0.900 -1.630 19.501 31.462 -99.200 -91.000 PHE 12 1.000 11.333 21.253 26.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yc5B1 LYS 373 HA -0.00 -0.06 0.22 -0.75 4.32 3.73 1yc5B1 GLY 374 H -0.00 0.15 0.05 -0.55 8.43 8.08 1yc5B1 GLY 374 HA2 -0.01 0.09 0.35 -0.51 4.01 3.92 1yc5B1 GLY 374 HA3 -0.01 0.04 0.40 -0.51 4.01 3.93 1yc5B1 GLN 375 H -0.02 0.73 0.07 -0.55 8.47 8.71 1yc5B1 GLN 375 HA -0.03 0.06 0.45 -0.75 4.36 4.09 1yc5B1 GLN 375 HB2 -0.02 0.03 0.09 -0.04 2.15 2.21 1yc5B1 GLN 375 HB3 -0.02 0.00 0.06 -0.04 2.02 2.01 1yc5B1 GLN 375 HG2 -0.01 0.16 0.03 -0.04 2.40 2.54 1yc5B1 GLN 375 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 1yc5B1 GLN 375 HE21 -0.00 -0.01 -0.08 -0.04 6.97 6.83 1yc5B1 GLN 375 HE22 -0.01 0.06 -0.08 -0.04 7.69 7.62 1yc5B1 SER 376 H -0.04 0.12 -0.22 -0.55 8.46 7.78 1yc5B1 SER 376 HA -0.07 0.08 0.37 -0.75 4.49 4.12 1yc5B1 SER 376 HB2 -0.02 0.04 0.04 -0.04 3.95 3.96 1yc5B1 SER 376 HB3 -0.02 0.02 0.08 -0.04 3.93 3.97 1yc5B1 THR 377 H -0.12 0.43 -0.40 -0.55 8.28 7.64 1yc5B1 THR 377 HA -0.84 0.07 0.33 -0.75 4.39 3.19 1yc5B1 THR 377 HB -0.06 -0.01 0.07 -0.04 4.32 4.29 1yc5B1 THR 377 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 1yc5B1 SER 378 H -0.10 0.42 -0.22 -0.55 8.46 8.01 1yc5B1 SER 378 HA -0.02 0.03 0.48 -0.75 4.49 4.23 1yc5B1 SER 378 HB2 -0.01 0.12 0.09 -0.04 3.95 4.11 1yc5B1 SER 378 HB3 0.06 0.01 0.04 -0.04 3.93 3.99 1yc5B1 ARG 379 H -0.16 0.38 -0.33 -0.55 8.46 7.80 1yc5B1 ARG 379 HA 0.03 0.09 0.39 -0.75 4.34 4.10 1yc5B1 ARG 379 HB2 -0.05 0.15 0.09 -0.04 1.90 2.06 1yc5B1 ARG 379 HB3 0.05 -0.04 0.11 -0.04 1.80 1.88 1yc5B1 ARG 379 HG2 -0.00 -0.01 0.01 -0.04 1.67 1.63 1yc5B1 ARG 379 HG3 -0.05 -0.01 0.06 -0.04 1.67 1.63 1yc5B1 ARG 379 HD2 -0.02 -0.06 0.01 -0.04 3.22 3.11 1yc5B1 ARG 379 HD3 -0.01 -0.00 0.06 -0.04 3.22 3.23 1yc5B1 HIS 380 H -0.13 0.35 -0.54 -0.55 8.41 7.55 1yc5B1 HIS 380 HA 0.02 0.11 0.71 -0.75 4.63 4.71 1yc5B1 HIS 380 HB2 0.01 0.11 0.02 -0.04 3.26 3.36 1yc5B1 HIS 380 HB3 0.01 -0.07 0.10 -0.04 3.20 3.20 1yc5B1 HIS 380 HD2 0.01 0.04 -0.29 -0.04 6.97 6.69 1yc5B1 HIS 380 HE1 0.01 -0.06 -0.07 -0.04 7.75 7.58 1yc5B1 LYS 381 H 0.06 0.38 -0.29 -0.55 8.42 8.02 1yc5B1 LYS 381 HA 0.05 0.13 0.47 -0.75 4.32 4.21 1yc5B1 LYS 381 HB2 0.03 0.13 0.13 -0.04 1.87 2.11 1yc5B1 LYS 381 HB3 0.01 -0.02 0.08 -0.04 1.79 1.82 1yc5B1 LYS 381 HG2 0.04 -0.01 -0.08 -0.04 1.46 1.37 1yc5B1 LYS 381 HG3 0.02 0.10 0.00 -0.04 1.46 1.55 1yc5B1 LYS 381 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1yc5B1 LYS 381 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1yc5B1 LYS 381 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.90 1yc5B1 LYS 381 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1yc5B1 LEU 383 HA -0.17 -0.14 0.24 -0.75 4.35 3.53 1yc5B1 LEU 383 HB2 -0.13 0.04 -0.11 -0.04 1.64 1.40 1yc5B1 LEU 383 HB3 -0.62 -0.03 -0.16 -0.04 1.64 0.79 1yc5B1 LEU 383 HG -0.03 0.03 -0.73 -0.04 1.64 0.88 1yc5B1 LEU 383 HD13 0.10 0.00 -0.06 -0.04 0.93 0.93 1yc5B1 LEU 383 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.70 1yc5B1 MET 384 H -0.26 0.08 0.10 -0.55 8.47 7.84 1yc5B1 MET 384 HA -0.11 0.19 0.94 -0.75 4.52 4.78 1yc5B1 MET 384 HB2 -0.09 -0.01 0.10 -0.04 2.15 2.10 1yc5B1 MET 384 HB3 -0.11 -0.04 0.09 -0.04 2.03 1.93 1yc5B1 MET 384 HG2 -0.03 0.03 0.04 -0.04 2.63 2.64 1yc5B1 MET 384 HG3 -0.03 0.02 0.03 -0.04 2.56 2.54 1yc5B1 MET 384 HE3 -0.01 -0.01 -0.09 -0.04 2.10 1.95 1yc5B1 PHE 385 H 0.05 0.29 0.04 -0.55 8.34 8.17 1yc5B1 PHE 385 HA -0.00 0.23 0.68 -0.75 4.62 4.78 1yc5B1 PHE 385 HB2 -0.00 0.05 0.02 -0.04 3.15 3.18 1yc5B1 PHE 385 HB3 -0.00 -0.02 0.04 -0.04 3.06 3.04 1yc5B1 PHE 385 HD2 -0.00 0.02 -0.05 -0.04 7.28 7.21 1yc5B1 PHE 385 HE2 -0.00 0.02 -0.07 -0.04 7.38 7.28 1yc5B1 PHE 385 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.17