============================================================================= 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 -1.660 -4.440 -2.671 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jn5A4 MET 1 HA 0.03 0.01 0.13 -0.75 4.52 3.94 2jn5A4 MET 1 HB2 -0.02 -0.06 -0.07 -0.04 2.15 1.96 2jn5A4 MET 1 HB3 -0.10 -0.09 0.05 -0.04 2.03 1.85 2jn5A4 MET 1 HG2 0.14 0.02 0.02 -0.04 2.63 2.77 2jn5A4 MET 1 HG3 0.05 0.01 -0.01 -0.04 2.56 2.58 2jn5A4 MET 1 HE3 0.03 0.01 -0.00 -0.04 2.10 2.10 2jn5A4 ASP 2 H -0.15 0.15 -0.03 -0.55 8.40 7.82 2jn5A4 ASP 2 HA -0.03 0.13 0.71 -0.75 4.63 4.69 2jn5A4 ASP 2 HB2 -0.04 -0.08 0.11 -0.04 2.71 2.67 2jn5A4 ASP 2 HB3 -0.01 -0.23 0.09 -0.04 2.70 2.51 2jn5A4 VAL 3 H -0.81 -0.11 0.13 -0.55 8.24 6.90 2jn5A4 VAL 3 HA -0.17 0.14 0.57 -0.75 4.13 3.92 2jn5A4 VAL 3 HB -0.22 -0.00 -0.05 -0.04 2.12 1.81 2jn5A4 VAL 3 HG13 -0.56 -0.00 -0.13 -0.04 0.97 0.24 2jn5A4 VAL 3 HG23 -0.13 0.03 -0.00 -0.04 0.95 0.80 2jn5A4 PHE 4 H -1.10 -0.24 0.14 -0.55 8.34 6.58 2jn5A4 PHE 4 HA 0.00 0.14 0.42 -0.75 4.62 4.43 2jn5A4 PHE 4 HB2 0.00 -0.03 0.11 -0.04 3.15 3.19 2jn5A4 PHE 4 HB3 0.00 0.07 0.07 -0.04 3.06 3.16 2jn5A4 PHE 4 HD2 0.00 -0.01 0.05 -0.04 7.28 7.28 2jn5A4 PHE 4 HE2 0.00 0.23 -0.07 -0.04 7.38 7.49 2jn5A4 PHE 4 HZ 0.00 0.15 -0.06 -0.04 7.32 7.37 2jn5A4 MET 5 H 0.32 -0.00 0.02 -0.55 8.47 8.26 2jn5A4 MET 5 HA 0.08 0.10 0.43 -0.75 4.52 4.38 2jn5A4 MET 5 HB2 0.12 -0.06 -0.02 -0.04 2.15 2.14 2jn5A4 MET 5 HB3 0.06 0.00 -0.11 -0.04 2.03 1.94 2jn5A4 MET 5 HG2 0.11 -0.04 0.04 -0.04 2.63 2.69 2jn5A4 MET 5 HG3 0.06 0.08 0.01 -0.04 2.56 2.67 2jn5A4 MET 5 HE3 0.03 -0.01 0.03 -0.04 2.10 2.11 2jn5A4 LYS 6 H 0.04 0.16 0.15 -0.55 8.42 8.21 2jn5A4 LYS 6 HA 0.01 0.16 0.38 -0.75 4.32 4.12 2jn5A4 LYS 6 HB2 0.02 0.03 0.13 -0.04 1.87 2.01 2jn5A4 LYS 6 HB3 0.02 -0.01 0.05 -0.04 1.79 1.80 2jn5A4 LYS 6 HG2 0.01 -0.00 0.03 -0.04 1.46 1.45 2jn5A4 LYS 6 HG3 0.01 -0.00 0.05 -0.04 1.46 1.48 2jn5A4 LYS 6 HD2 0.00 -0.01 0.05 -0.04 1.69 1.70 2jn5A4 LYS 6 HD3 0.00 0.03 0.11 -0.04 1.68 1.78 2jn5A4 LYS 6 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2jn5A4 LYS 6 HE3 0.01 0.02 0.03 -0.04 2.99 3.02 2jn5A4 GLY 7 H 0.03 -0.01 -0.59 -0.55 8.43 7.31 2jn5A4 GLY 7 HA2 0.01 0.11 0.54 -0.51 4.01 4.16 2jn5A4 GLY 7 HA3 0.01 0.07 0.23 -0.51 4.01 3.81 2jn5A4 LEU 8 H 0.02 0.00 -0.02 -0.55 8.37 7.82 2jn5A4 LEU 8 HA 0.02 0.19 0.59 -0.75 4.35 4.40 2jn5A4 LEU 8 HB2 0.05 0.08 0.07 -0.04 1.64 1.79 2jn5A4 LEU 8 HB3 0.05 0.02 -0.27 -0.04 1.64 1.40 2jn5A4 LEU 8 HG 0.05 0.07 -0.17 -0.04 1.64 1.55 2jn5A4 LEU 8 HD13 0.17 -0.02 0.03 -0.04 0.93 1.07 2jn5A4 LEU 8 HD23 0.03 -0.11 -0.13 -0.04 0.89 0.64 2jn5A4 SER 9 H 0.01 -0.12 0.09 -0.55 8.46 7.90 2jn5A4 SER 9 HA 0.01 0.17 0.49 -0.75 4.49 4.40 2jn5A4 SER 9 HB2 0.01 -0.14 -0.09 -0.04 3.95 3.69 2jn5A4 SER 9 HB3 0.01 0.05 -0.07 -0.04 3.93 3.88 2jn5A4 LYS 10 H -0.01 -0.06 0.06 -0.55 8.42 7.85 2jn5A4 LYS 10 HA -0.04 0.08 0.38 -0.75 4.32 3.98 2jn5A4 LYS 10 HB2 -0.01 0.20 0.13 -0.04 1.87 2.14 2jn5A4 LYS 10 HB3 -0.02 0.03 0.07 -0.04 1.79 1.82 2jn5A4 LYS 10 HG2 -0.00 -0.19 -0.31 -0.04 1.46 0.91 2jn5A4 LYS 10 HG3 -0.01 0.12 -0.07 -0.04 1.46 1.47 2jn5A4 LYS 10 HD2 -0.02 -0.23 -0.06 -0.04 1.69 1.34 2jn5A4 LYS 10 HD3 -0.00 0.12 -0.31 -0.04 1.68 1.45 2jn5A4 LYS 10 HE2 -0.04 -0.04 0.04 -0.04 2.99 2.90 2jn5A4 LYS 10 HE3 -0.03 0.14 -0.08 -0.04 2.99 2.98 2jn5A4 ALA 11 H -0.05 0.23 0.20 -0.55 8.40 8.23 2jn5A4 ALA 11 HA -0.02 0.28 0.85 -0.75 4.34 4.70 2jn5A4 ALA 11 HB3 -0.02 -0.01 -0.00 -0.04 1.41 1.33 2jn5A4 LYS 12 H -0.07 0.08 0.11 -0.55 8.42 7.99 2jn5A4 LYS 12 HA -0.04 0.10 0.21 -0.75 4.32 3.83 2jn5A4 LYS 12 HB2 -0.09 0.03 0.12 -0.04 1.87 1.89 2jn5A4 LYS 12 HB3 -0.06 0.05 0.06 -0.04 1.79 1.80 2jn5A4 LYS 12 HG2 -0.12 0.01 -0.02 -0.04 1.46 1.29 2jn5A4 LYS 12 HG3 -0.07 0.05 -0.00 -0.04 1.46 1.39 2jn5A4 LYS 12 HD2 -0.13 0.25 -0.02 -0.04 1.69 1.75 2jn5A4 LYS 12 HD3 -0.19 -0.10 -0.16 -0.04 1.68 1.19 2jn5A4 LYS 12 HE2 -0.06 0.09 -0.06 -0.04 2.99 2.93 2jn5A4 LYS 12 HE3 -0.05 -0.03 -0.20 -0.04 2.99 2.66