============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 7 0.900 -5.376 -1.586 -0.442 -99.200 -91.000 PHE 9 1.000 5.055 -0.701 -2.817 -99.200 -91.000 PHE 13 1.000 -0.257 7.667 -4.269 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b0yA13 ARG 1 HA -0.00 -0.03 0.26 -0.75 4.34 3.81 2b0yA13 ARG 1 HB2 -0.02 0.08 0.10 -0.04 1.90 2.02 2b0yA13 ARG 1 HB3 -0.02 -0.23 -0.01 -0.04 1.80 1.50 2b0yA13 ARG 1 HG2 -0.01 0.05 0.07 -0.04 1.67 1.74 2b0yA13 ARG 1 HG3 -0.02 0.06 0.04 -0.04 1.67 1.71 2b0yA13 ARG 1 HD2 -0.01 -0.18 0.04 -0.04 3.22 3.03 2b0yA13 ARG 1 HD3 -0.01 0.07 0.03 -0.04 3.22 3.27 2b0yA13 SER 2 H 0.00 0.20 0.11 -0.55 8.46 8.22 2b0yA13 SER 2 HA 0.01 0.20 0.70 -0.75 4.49 4.65 2b0yA13 SER 2 HB2 0.01 0.02 0.14 -0.04 3.95 4.08 2b0yA13 SER 2 HB3 0.02 0.02 0.12 -0.04 3.93 4.05 2b0yA13 LYS 3 H 0.00 0.12 -0.48 -0.55 8.42 7.51 2b0yA13 LYS 3 HA 0.03 0.17 0.61 -0.75 4.32 4.37 2b0yA13 LYS 3 HB2 -0.00 -0.01 0.05 -0.04 1.87 1.87 2b0yA13 LYS 3 HB3 -0.02 0.06 -0.02 -0.04 1.79 1.77 2b0yA13 LYS 3 HG2 -0.00 0.02 -0.00 -0.04 1.46 1.44 2b0yA13 LYS 3 HG3 0.02 -0.01 0.12 -0.04 1.46 1.55 2b0yA13 LYS 3 HD2 0.00 -0.00 0.01 -0.04 1.69 1.65 2b0yA13 LYS 3 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 2b0yA13 LYS 3 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 2b0yA13 LYS 3 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2b0yA13 ASP 4 H -0.00 0.30 -0.23 -0.55 8.40 7.93 2b0yA13 ASP 4 HA -0.03 0.11 0.44 -0.75 4.63 4.40 2b0yA13 ASP 4 HB2 -0.01 0.20 0.12 -0.04 2.71 2.98 2b0yA13 ASP 4 HB3 0.01 0.03 -0.06 -0.04 2.70 2.63 2b0yA13 LEU 5 H 0.04 0.19 -0.56 -0.55 8.37 7.49 2b0yA13 LEU 5 HA 0.03 0.09 0.40 -0.75 4.35 4.12 2b0yA13 LEU 5 HB2 0.03 -0.02 0.10 -0.04 1.64 1.71 2b0yA13 LEU 5 HB3 0.06 0.12 0.03 -0.04 1.64 1.81 2b0yA13 LEU 5 HG 0.00 -0.02 0.09 -0.04 1.64 1.67 2b0yA13 LEU 5 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 2b0yA13 LEU 5 HD23 0.05 0.00 -0.04 -0.04 0.89 0.86 2b0yA13 ARG 6 H 0.10 0.29 -0.46 -0.55 8.46 7.85 2b0yA13 ARG 6 HA 0.33 0.10 0.49 -0.75 4.34 4.51 2b0yA13 ARG 6 HB2 0.10 0.23 0.13 -0.04 1.90 2.33 2b0yA13 ARG 6 HB3 0.11 -0.01 0.02 -0.04 1.80 1.88 2b0yA13 ARG 6 HG2 0.04 0.01 0.04 -0.04 1.67 1.72 2b0yA13 ARG 6 HG3 0.15 -0.01 0.01 -0.04 1.67 1.78 2b0yA13 ARG 6 HD2 0.06 0.02 0.12 -0.04 3.22 3.38 2b0yA13 ARG 6 HD3 0.04 -0.01 0.04 -0.04 3.22 3.25 2b0yA13 HIS 7 H 0.19 0.29 -0.48 -0.55 8.41 7.87 2b0yA13 HIS 7 HA 0.03 0.08 0.52 -0.75 4.63 4.51 2b0yA13 HIS 7 HB2 0.02 0.00 0.20 -0.04 3.26 3.44 2b0yA13 HIS 7 HB3 0.01 0.03 0.01 -0.04 3.20 3.20 2b0yA13 HIS 7 HD2 -0.00 0.01 0.01 -0.04 6.97 6.94 2b0yA13 HIS 7 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.68 2b0yA13 ALA 8 H 0.10 0.31 -0.40 -0.55 8.40 7.86 2b0yA13 ALA 8 HA 0.01 0.07 0.45 -0.75 4.34 4.12 2b0yA13 ALA 8 HB3 -0.06 0.03 0.08 -0.04 1.41 1.43 2b0yA13 PHE 9 H 0.19 0.27 -0.42 -0.55 8.34 7.82 2b0yA13 PHE 9 HA 0.03 0.07 0.40 -0.75 4.62 4.37 2b0yA13 PHE 9 HB2 0.01 0.31 0.15 -0.04 3.15 3.58 2b0yA13 PHE 9 HB3 0.02 -0.01 -0.03 -0.04 3.06 3.00 2b0yA13 PHE 9 HD2 0.04 -0.00 0.07 -0.04 7.28 7.35 2b0yA13 PHE 9 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.35 2b0yA13 PHE 9 HZ 0.02 -0.01 -0.00 -0.04 7.32 7.29 2b0yA13 ARG 10 H 0.03 0.32 -0.55 -0.55 8.46 7.71 2b0yA13 ARG 10 HA -0.08 0.07 0.47 -0.75 4.34 4.04 2b0yA13 ARG 10 HB2 -0.24 0.26 0.19 -0.04 1.90 2.06 2b0yA13 ARG 10 HB3 -0.18 -0.02 -0.00 -0.04 1.80 1.55 2b0yA13 ARG 10 HG2 -0.27 -0.01 0.03 -0.04 1.67 1.38 2b0yA13 ARG 10 HG3 -0.40 -0.01 0.05 -0.04 1.67 1.27 2b0yA13 ARG 10 HD2 -0.32 -0.01 0.12 -0.04 3.22 2.96 2b0yA13 ARG 10 HD3 -0.72 -0.00 0.05 -0.04 3.22 2.50 2b0yA13 SER 11 H 0.02 0.40 -0.39 -0.55 8.46 7.94 2b0yA13 SER 11 HA 0.03 0.08 0.52 -0.75 4.49 4.36 2b0yA13 SER 11 HB2 0.00 -0.04 0.12 -0.04 3.95 3.99 2b0yA13 SER 11 HB3 -0.00 0.26 0.14 -0.04 3.93 4.30 2b0yA13 MET 12 H 0.11 0.32 -0.53 -0.55 8.47 7.82 2b0yA13 MET 12 HA 0.05 0.11 0.62 -0.75 4.52 4.55 2b0yA13 MET 12 HB2 0.12 0.08 0.14 -0.04 2.15 2.45 2b0yA13 MET 12 HB3 0.15 0.01 -0.02 -0.04 2.03 2.13 2b0yA13 MET 12 HG2 0.04 0.00 0.03 -0.04 2.63 2.66 2b0yA13 MET 12 HG3 0.01 -0.00 -0.03 -0.04 2.56 2.49 2b0yA13 MET 12 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 2b0yA13 PHE 13 H 0.27 0.28 -0.39 -0.55 8.34 7.95 2b0yA13 PHE 13 HA 0.02 0.06 0.43 -0.75 4.62 4.38 2b0yA13 PHE 13 HB2 0.01 0.22 0.24 -0.04 3.15 3.57 2b0yA13 PHE 13 HB3 -0.00 0.00 0.02 -0.04 3.06 3.04 2b0yA13 PHE 13 HD2 0.01 0.02 -0.01 -0.04 7.28 7.26 2b0yA13 PHE 13 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.31 2b0yA13 PHE 13 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.24 2b0yA13 PRO 14 HA 0.05 0.09 0.49 -0.51 4.44 4.57 2b0yA13 PRO 14 HB2 0.04 0.03 -0.02 -0.04 2.28 2.29 2b0yA13 PRO 14 HB3 0.06 -0.01 0.08 -0.04 2.02 2.11 2b0yA13 PRO 14 HG2 0.05 0.12 0.06 -0.04 2.03 2.22 2b0yA13 PRO 14 HG3 0.06 0.01 0.07 -0.04 2.03 2.14 2b0yA13 PRO 14 HD2 0.11 0.08 -0.59 -0.04 3.68 3.24 2b0yA13 PRO 14 HD3 0.20 0.31 0.20 -0.04 3.65 4.32 2b0yA13 SER 15 H 0.05 0.16 -0.53 -0.55 8.46 7.60 2b0yA13 SER 15 HA 0.01 0.11 0.61 -0.75 4.49 4.47 2b0yA13 SER 15 HB2 0.03 0.21 0.19 -0.04 3.95 4.34 2b0yA13 SER 15 HB3 0.02 0.01 -0.04 -0.04 3.93 3.88 2b0yA13 SER 16 H 0.01 0.29 -0.36 -0.55 8.46 7.84 2b0yA13 SER 16 HA -0.01 -0.00 0.39 -0.75 4.49 4.11 2b0yA13 SER 16 HB2 -0.03 0.02 0.16 -0.04 3.95 4.06 2b0yA13 SER 16 HB3 -0.11 0.13 0.16 -0.04 3.93 4.07 2b0yA13 GLU 17 H -0.02 0.06 -0.95 -0.55 8.60 7.14 2b0yA13 GLU 17 HA -0.04 0.12 0.41 -0.75 4.29 4.03 2b0yA13 GLU 17 HB2 -0.02 0.08 0.00 -0.04 2.09 2.11 2b0yA13 GLU 17 HB3 -0.01 -0.00 0.04 -0.04 1.99 1.97 2b0yA13 GLU 17 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.24 2b0yA13 GLU 17 HG3 -0.03 -0.02 -0.00 -0.04 2.34 2.24