============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 4 1.000 -1.514 -4.622 -2.910 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jn5A10 MET 1 HA -0.05 0.03 0.16 -0.75 4.52 3.91 2jn5A10 MET 1 HB2 -0.28 -0.19 0.06 -0.04 2.15 1.70 2jn5A10 MET 1 HB3 -0.25 0.01 -0.09 -0.04 2.03 1.65 2jn5A10 MET 1 HG2 -0.01 0.05 0.01 -0.04 2.63 2.64 2jn5A10 MET 1 HG3 0.11 0.01 0.03 -0.04 2.56 2.67 2jn5A10 MET 1 HE3 0.06 0.01 0.00 -0.04 2.10 2.13 2jn5A10 ASP 2 H 0.07 0.15 0.07 -0.55 8.40 8.14 2jn5A10 ASP 2 HA 0.14 -0.06 0.37 -0.75 4.63 4.32 2jn5A10 ASP 2 HB2 -0.01 0.23 -0.00 -0.04 2.71 2.89 2jn5A10 ASP 2 HB3 0.03 -0.11 0.07 -0.04 2.70 2.64 2jn5A10 VAL 3 H -0.85 -0.22 0.12 -0.55 8.24 6.74 2jn5A10 VAL 3 HA -0.14 0.11 0.65 -0.75 4.13 4.01 2jn5A10 VAL 3 HB -0.19 0.03 -0.13 -0.04 2.12 1.78 2jn5A10 VAL 3 HG13 -0.52 -0.00 -0.21 -0.04 0.97 0.20 2jn5A10 VAL 3 HG23 -0.13 0.03 -0.04 -0.04 0.95 0.77 2jn5A10 PHE 4 H -1.03 -0.31 0.16 -0.55 8.34 6.61 2jn5A10 PHE 4 HA 0.00 0.13 0.39 -0.75 4.62 4.39 2jn5A10 PHE 4 HB2 0.00 -0.01 0.08 -0.04 3.15 3.18 2jn5A10 PHE 4 HB3 0.00 0.08 0.08 -0.04 3.06 3.18 2jn5A10 PHE 4 HD2 0.00 0.02 0.09 -0.04 7.28 7.35 2jn5A10 PHE 4 HE2 0.00 0.05 0.08 -0.04 7.38 7.47 2jn5A10 PHE 4 HZ 0.00 0.13 0.07 -0.04 7.32 7.47 2jn5A10 MET 5 H 0.30 -0.06 -0.06 -0.55 8.47 8.11 2jn5A10 MET 5 HA 0.08 0.11 0.42 -0.75 4.52 4.38 2jn5A10 MET 5 HB2 0.12 -0.07 -0.05 -0.04 2.15 2.11 2jn5A10 MET 5 HB3 0.06 -0.02 -0.13 -0.04 2.03 1.90 2jn5A10 MET 5 HG2 0.09 -0.05 0.01 -0.04 2.63 2.64 2jn5A10 MET 5 HG3 0.05 0.08 -0.01 -0.04 2.56 2.64 2jn5A10 MET 5 HE3 0.03 -0.01 0.03 -0.04 2.10 2.10 2jn5A10 LYS 6 H 0.04 0.15 0.14 -0.55 8.42 8.19 2jn5A10 LYS 6 HA 0.01 0.19 0.42 -0.75 4.32 4.19 2jn5A10 LYS 6 HB2 0.02 -0.02 0.06 -0.04 1.87 1.89 2jn5A10 LYS 6 HB3 0.01 0.03 0.15 -0.04 1.79 1.93 2jn5A10 LYS 6 HG2 0.02 -0.04 0.11 -0.04 1.46 1.51 2jn5A10 LYS 6 HG3 0.01 -0.00 0.05 -0.04 1.46 1.49 2jn5A10 LYS 6 HD2 0.02 0.10 -0.05 -0.04 1.69 1.71 2jn5A10 LYS 6 HD3 0.02 -0.00 0.02 -0.04 1.68 1.68 2jn5A10 LYS 6 HE2 0.01 -0.00 0.08 -0.04 2.99 3.03 2jn5A10 LYS 6 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 2jn5A10 GLY 7 H 0.03 -0.05 -0.75 -0.55 8.43 7.11 2jn5A10 GLY 7 HA2 0.01 0.09 0.44 -0.51 4.01 4.04 2jn5A10 GLY 7 HA3 0.01 0.07 0.24 -0.51 4.01 3.83 2jn5A10 LEU 8 H 0.02 0.00 -0.01 -0.55 8.37 7.83 2jn5A10 LEU 8 HA 0.02 0.17 0.53 -0.75 4.35 4.32 2jn5A10 LEU 8 HB2 0.05 0.05 0.06 -0.04 1.64 1.76 2jn5A10 LEU 8 HB3 0.05 0.04 -0.29 -0.04 1.64 1.40 2jn5A10 LEU 8 HG 0.05 0.11 -0.24 -0.04 1.64 1.51 2jn5A10 LEU 8 HD13 0.17 -0.06 -0.04 -0.04 0.93 0.96 2jn5A10 LEU 8 HD23 0.03 -0.11 -0.26 -0.04 0.89 0.51 2jn5A10 SER 9 H 0.01 -0.11 0.09 -0.55 8.46 7.90 2jn5A10 SER 9 HA 0.00 0.16 0.55 -0.75 4.49 4.45 2jn5A10 SER 9 HB2 -0.00 0.02 0.07 -0.04 3.95 4.00 2jn5A10 SER 9 HB3 -0.00 0.04 -0.00 -0.04 3.93 3.93 2jn5A10 LYS 10 H -0.02 0.07 0.16 -0.55 8.42 8.08 2jn5A10 LYS 10 HA -0.04 0.03 0.45 -0.75 4.32 4.01 2jn5A10 LYS 10 HB2 -0.01 0.17 0.14 -0.04 1.87 2.13 2jn5A10 LYS 10 HB3 -0.02 0.05 0.12 -0.04 1.79 1.90 2jn5A10 LYS 10 HG2 -0.00 -0.21 -0.30 -0.04 1.46 0.90 2jn5A10 LYS 10 HG3 -0.01 0.11 -0.06 -0.04 1.46 1.46 2jn5A10 LYS 10 HD2 -0.01 -0.16 0.03 -0.04 1.69 1.51 2jn5A10 LYS 10 HD3 -0.00 0.04 -0.32 -0.04 1.68 1.35 2jn5A10 LYS 10 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 2jn5A10 LYS 10 HE3 -0.03 -0.03 0.08 -0.04 2.99 2.98 2jn5A10 ALA 11 H -0.05 0.21 0.13 -0.55 8.40 8.14 2jn5A10 ALA 11 HA -0.02 0.24 0.84 -0.75 4.34 4.65 2jn5A10 ALA 11 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 2jn5A10 LYS 12 H -0.06 -0.00 0.00 -0.55 8.42 7.81 2jn5A10 LYS 12 HA -0.04 0.12 0.22 -0.75 4.32 3.86 2jn5A10 LYS 12 HB2 -0.08 -0.03 0.06 -0.04 1.87 1.79 2jn5A10 LYS 12 HB3 -0.06 0.03 0.03 -0.04 1.79 1.76 2jn5A10 LYS 12 HG2 -0.12 -0.03 -0.05 -0.04 1.46 1.22 2jn5A10 LYS 12 HG3 -0.07 0.03 -0.02 -0.04 1.46 1.36 2jn5A10 LYS 12 HD2 -0.10 -0.08 -0.05 -0.04 1.69 1.42 2jn5A10 LYS 12 HD3 -0.16 -0.09 -0.21 -0.04 1.68 1.19 2jn5A10 LYS 12 HE2 -0.06 -0.02 -0.07 -0.04 2.99 2.80 2jn5A10 LYS 12 HE3 -0.05 -0.01 -0.27 -0.04 2.99 2.63