============================================================================= 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 -5.236 -2.211 -0.448 -99.200 -91.000 PHE 9 1.000 5.211 -0.294 -2.244 -99.200 -91.000 PHE 13 1.000 -0.016 8.133 -3.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b0yA15 ARG 1 HA 0.02 0.06 0.21 -0.75 4.34 3.88 2b0yA15 ARG 1 HB2 0.02 -0.10 0.18 -0.04 1.90 1.95 2b0yA15 ARG 1 HB3 0.02 0.06 0.07 -0.04 1.80 1.90 2b0yA15 ARG 1 HG2 0.01 0.04 0.04 -0.04 1.67 1.72 2b0yA15 ARG 1 HG3 0.02 0.03 0.06 -0.04 1.67 1.74 2b0yA15 ARG 1 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 2b0yA15 ARG 1 HD3 0.01 -0.05 0.06 -0.04 3.22 3.20 2b0yA15 SER 2 H 0.02 0.16 0.16 -0.55 8.46 8.25 2b0yA15 SER 2 HA 0.03 0.23 0.80 -0.75 4.49 4.80 2b0yA15 SER 2 HB2 0.01 0.01 0.13 -0.04 3.95 4.07 2b0yA15 SER 2 HB3 0.01 0.03 0.01 -0.04 3.93 3.94 2b0yA15 LYS 3 H 0.03 0.18 0.00 -0.55 8.42 8.08 2b0yA15 LYS 3 HA -0.00 0.11 0.47 -0.75 4.32 4.15 2b0yA15 LYS 3 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 2b0yA15 LYS 3 HB3 0.01 0.01 0.11 -0.04 1.79 1.87 2b0yA15 LYS 3 HG2 0.06 -0.03 -0.10 -0.04 1.46 1.35 2b0yA15 LYS 3 HG3 0.05 0.03 -0.10 -0.04 1.46 1.40 2b0yA15 LYS 3 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 2b0yA15 LYS 3 HD3 0.02 -0.08 0.07 -0.04 1.68 1.65 2b0yA15 LYS 3 HE2 0.04 0.18 -0.00 -0.04 2.99 3.17 2b0yA15 LYS 3 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 2b0yA15 ASP 4 H 0.06 0.23 -0.55 -0.55 8.40 7.59 2b0yA15 ASP 4 HA 0.25 0.10 0.39 -0.75 4.63 4.61 2b0yA15 ASP 4 HB2 0.07 0.19 -0.00 -0.04 2.71 2.92 2b0yA15 ASP 4 HB3 0.08 0.02 -0.10 -0.04 2.70 2.66 2b0yA15 LEU 5 H 0.06 0.36 -0.54 -0.55 8.37 7.71 2b0yA15 LEU 5 HA 0.08 0.07 0.41 -0.75 4.35 4.16 2b0yA15 LEU 5 HB2 0.05 0.09 0.20 -0.04 1.64 1.95 2b0yA15 LEU 5 HB3 0.07 0.02 0.03 -0.04 1.64 1.72 2b0yA15 LEU 5 HG 0.06 -0.03 0.11 -0.04 1.64 1.74 2b0yA15 LEU 5 HD13 0.04 -0.00 0.04 -0.04 0.93 0.97 2b0yA15 LEU 5 HD23 0.07 0.00 0.01 -0.04 0.89 0.93 2b0yA15 ARG 6 H 0.04 0.33 -0.41 -0.55 8.46 7.87 2b0yA15 ARG 6 HA 0.13 0.09 0.49 -0.75 4.34 4.30 2b0yA15 ARG 6 HB2 -0.09 0.24 0.15 -0.04 1.90 2.16 2b0yA15 ARG 6 HB3 -0.13 -0.01 0.02 -0.04 1.80 1.64 2b0yA15 ARG 6 HG2 -0.16 0.00 0.04 -0.04 1.67 1.52 2b0yA15 ARG 6 HG3 -0.07 -0.02 0.00 -0.04 1.67 1.54 2b0yA15 ARG 6 HD2 -0.04 0.01 0.07 -0.04 3.22 3.21 2b0yA15 ARG 6 HD3 -0.08 0.00 0.04 -0.04 3.22 3.15 2b0yA15 HIS 7 H 0.12 0.31 -0.47 -0.55 8.41 7.82 2b0yA15 HIS 7 HA 0.09 0.08 0.52 -0.75 4.63 4.56 2b0yA15 HIS 7 HB2 0.05 0.19 0.21 -0.04 3.26 3.67 2b0yA15 HIS 7 HB3 0.05 -0.01 0.03 -0.04 3.20 3.22 2b0yA15 HIS 7 HD2 0.05 -0.02 0.05 -0.04 6.97 7.01 2b0yA15 HIS 7 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 2b0yA15 ALA 8 H 0.17 0.32 -0.40 -0.55 8.40 7.94 2b0yA15 ALA 8 HA 0.08 0.07 0.45 -0.75 4.34 4.18 2b0yA15 ALA 8 HB3 0.04 0.06 0.10 -0.04 1.41 1.57 2b0yA15 PHE 9 H 0.32 0.28 -0.42 -0.55 8.34 7.96 2b0yA15 PHE 9 HA -0.00 0.06 0.40 -0.75 4.62 4.32 2b0yA15 PHE 9 HB2 -0.00 0.32 0.15 -0.04 3.15 3.57 2b0yA15 PHE 9 HB3 -0.03 -0.01 -0.03 -0.04 3.06 2.94 2b0yA15 PHE 9 HD2 -0.04 0.04 0.06 -0.04 7.28 7.30 2b0yA15 PHE 9 HE2 -0.03 -0.00 -0.01 -0.04 7.38 7.30 2b0yA15 PHE 9 HZ -0.02 -0.01 -0.00 -0.04 7.32 7.24 2b0yA15 ARG 10 H 0.21 0.33 -0.56 -0.55 8.46 7.89 2b0yA15 ARG 10 HA 0.32 0.06 0.46 -0.75 4.34 4.44 2b0yA15 ARG 10 HB2 0.20 0.35 0.16 -0.04 1.90 2.56 2b0yA15 ARG 10 HB3 0.19 -0.04 0.06 -0.04 1.80 1.97 2b0yA15 ARG 10 HG2 0.26 -0.03 0.03 -0.04 1.67 1.90 2b0yA15 ARG 10 HG3 0.20 0.04 0.09 -0.04 1.67 1.97 2b0yA15 ARG 10 HD2 0.21 -0.02 0.02 -0.04 3.22 3.39 2b0yA15 ARG 10 HD3 0.21 0.01 0.04 -0.04 3.22 3.44 2b0yA15 SER 11 H 0.10 0.41 -0.39 -0.55 8.46 8.03 2b0yA15 SER 11 HA 0.08 0.08 0.52 -0.75 4.49 4.41 2b0yA15 SER 11 HB2 0.04 -0.03 0.12 -0.04 3.95 4.05 2b0yA15 SER 11 HB3 0.01 0.21 0.12 -0.04 3.93 4.23 2b0yA15 MET 12 H 0.05 0.32 -0.53 -0.55 8.47 7.77 2b0yA15 MET 12 HA -0.00 0.10 0.62 -0.75 4.52 4.48 2b0yA15 MET 12 HB2 -0.09 0.11 0.14 -0.04 2.15 2.28 2b0yA15 MET 12 HB3 -0.07 -0.00 -0.02 -0.04 2.03 1.90 2b0yA15 MET 12 HG2 -0.12 -0.01 0.01 -0.04 2.63 2.47 2b0yA15 MET 12 HG3 -0.06 -0.01 0.03 -0.04 2.56 2.47 2b0yA15 MET 12 HE3 -0.06 0.01 -0.17 -0.04 2.10 1.84 2b0yA15 PHE 13 H 0.20 0.29 -0.39 -0.55 8.34 7.89 2b0yA15 PHE 13 HA 0.03 0.06 0.42 -0.75 4.62 4.38 2b0yA15 PHE 13 HB2 0.04 0.23 0.23 -0.04 3.15 3.61 2b0yA15 PHE 13 HB3 0.03 0.01 0.02 -0.04 3.06 3.08 2b0yA15 PHE 13 HD2 0.04 -0.01 0.05 -0.04 7.28 7.32 2b0yA15 PHE 13 HE2 0.03 -0.02 -0.01 -0.04 7.38 7.34 2b0yA15 PHE 13 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27 2b0yA15 PRO 14 HA 0.09 0.12 0.51 -0.51 4.44 4.64 2b0yA15 PRO 14 HB2 0.04 0.04 -0.02 -0.04 2.28 2.30 2b0yA15 PRO 14 HB3 0.04 0.00 0.08 -0.04 2.02 2.10 2b0yA15 PRO 14 HG2 0.06 0.12 0.06 -0.04 2.03 2.22 2b0yA15 PRO 14 HG3 0.06 0.02 0.08 -0.04 2.03 2.15 2b0yA15 PRO 14 HD2 0.12 0.07 -0.59 -0.04 3.68 3.24 2b0yA15 PRO 14 HD3 0.22 0.32 0.20 -0.04 3.65 4.35 2b0yA15 SER 15 H 0.07 0.17 -0.53 -0.55 8.46 7.62 2b0yA15 SER 15 HA 0.02 0.13 0.60 -0.75 4.49 4.49 2b0yA15 SER 15 HB2 0.02 0.09 0.11 -0.04 3.95 4.12 2b0yA15 SER 15 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 2b0yA15 SER 16 H 0.05 0.32 -0.35 -0.55 8.46 7.94 2b0yA15 SER 16 HA 0.01 0.06 0.59 -0.75 4.49 4.40 2b0yA15 SER 16 HB2 -0.02 -0.07 0.11 -0.04 3.95 3.93 2b0yA15 SER 16 HB3 0.02 0.11 0.20 -0.04 3.93 4.21 2b0yA15 GLU 17 H 0.06 0.13 -0.68 -0.55 8.60 7.57 2b0yA15 GLU 17 HA 0.05 0.16 0.58 -0.75 4.29 4.33 2b0yA15 GLU 17 HB2 0.10 0.14 0.04 -0.04 2.09 2.33 2b0yA15 GLU 17 HB3 0.05 0.05 0.07 -0.04 1.99 2.12 2b0yA15 GLU 17 HG2 0.04 -0.00 0.05 -0.04 2.34 2.39 2b0yA15 GLU 17 HG3 0.06 -0.03 0.00 -0.04 2.34 2.34