============================================================================= 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 -5.100 -2.307 -1.241 -99.200 -91.000 PHE 9 1.000 5.145 -0.289 -3.017 -99.200 -91.000 PHE 13 1.000 -0.211 8.071 -4.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b0yA17 ARG 1 HA -0.01 -0.01 0.23 -0.75 4.34 3.80 2b0yA17 ARG 1 HB2 -0.03 0.10 0.06 -0.04 1.90 2.00 2b0yA17 ARG 1 HB3 -0.03 -0.17 -0.06 -0.04 1.80 1.50 2b0yA17 ARG 1 HG2 -0.02 0.04 0.04 -0.04 1.67 1.69 2b0yA17 ARG 1 HG3 -0.01 -0.17 0.13 -0.04 1.67 1.58 2b0yA17 ARG 1 HD2 -0.01 0.05 0.05 -0.04 3.22 3.26 2b0yA17 ARG 1 HD3 -0.01 0.05 0.04 -0.04 3.22 3.25 2b0yA17 SER 2 H 0.00 0.14 0.16 -0.55 8.46 8.22 2b0yA17 SER 2 HA 0.01 0.25 0.76 -0.75 4.49 4.75 2b0yA17 SER 2 HB2 0.01 0.00 0.15 -0.04 3.95 4.07 2b0yA17 SER 2 HB3 0.02 0.02 0.01 -0.04 3.93 3.94 2b0yA17 LYS 3 H 0.01 0.10 0.02 -0.55 8.42 7.99 2b0yA17 LYS 3 HA 0.05 0.13 0.45 -0.75 4.32 4.19 2b0yA17 LYS 3 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 2b0yA17 LYS 3 HB3 0.03 0.06 0.02 -0.04 1.79 1.85 2b0yA17 LYS 3 HG2 0.04 0.04 0.06 -0.04 1.46 1.56 2b0yA17 LYS 3 HG3 0.03 -0.04 0.03 -0.04 1.46 1.44 2b0yA17 LYS 3 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 2b0yA17 LYS 3 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 2b0yA17 LYS 3 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 2b0yA17 LYS 3 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 2b0yA17 ASP 4 H -0.01 0.18 -0.66 -0.55 8.40 7.36 2b0yA17 ASP 4 HA -0.12 0.09 0.38 -0.75 4.63 4.23 2b0yA17 ASP 4 HB2 -0.04 0.14 -0.00 -0.04 2.71 2.77 2b0yA17 ASP 4 HB3 -0.01 0.06 -0.11 -0.04 2.70 2.59 2b0yA17 LEU 5 H 0.04 0.45 -0.47 -0.55 8.37 7.84 2b0yA17 LEU 5 HA 0.03 0.07 0.42 -0.75 4.35 4.12 2b0yA17 LEU 5 HB2 0.03 0.04 0.19 -0.04 1.64 1.86 2b0yA17 LEU 5 HB3 0.07 0.04 0.07 -0.04 1.64 1.78 2b0yA17 LEU 5 HG 0.00 -0.04 0.07 -0.04 1.64 1.63 2b0yA17 LEU 5 HD13 -0.01 0.00 0.05 -0.04 0.93 0.93 2b0yA17 LEU 5 HD23 0.03 -0.00 0.02 -0.04 0.89 0.89 2b0yA17 ARG 6 H 0.14 0.34 -0.39 -0.55 8.46 7.99 2b0yA17 ARG 6 HA 0.36 0.09 0.49 -0.75 4.34 4.53 2b0yA17 ARG 6 HB2 0.15 0.05 0.14 -0.04 1.90 2.20 2b0yA17 ARG 6 HB3 0.17 0.03 -0.03 -0.04 1.80 1.93 2b0yA17 ARG 6 HG2 0.07 -0.00 0.06 -0.04 1.67 1.75 2b0yA17 ARG 6 HG3 0.19 -0.01 0.06 -0.04 1.67 1.87 2b0yA17 ARG 6 HD2 0.08 -0.01 0.02 -0.04 3.22 3.26 2b0yA17 ARG 6 HD3 0.06 0.01 0.03 -0.04 3.22 3.28 2b0yA17 HIS 7 H 0.26 0.31 -0.46 -0.55 8.41 7.98 2b0yA17 HIS 7 HA 0.08 0.08 0.52 -0.75 4.63 4.55 2b0yA17 HIS 7 HB2 0.03 0.20 0.21 -0.04 3.26 3.67 2b0yA17 HIS 7 HB3 0.03 -0.01 0.04 -0.04 3.20 3.21 2b0yA17 HIS 7 HD2 0.01 0.01 0.02 -0.04 6.97 6.96 2b0yA17 HIS 7 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.67 2b0yA17 ALA 8 H 0.12 0.32 -0.39 -0.55 8.40 7.90 2b0yA17 ALA 8 HA 0.04 0.07 0.45 -0.75 4.34 4.14 2b0yA17 ALA 8 HB3 -0.05 0.10 0.10 -0.04 1.41 1.51 2b0yA17 PHE 9 H 0.20 0.28 -0.42 -0.55 8.34 7.85 2b0yA17 PHE 9 HA 0.04 0.06 0.40 -0.75 4.62 4.37 2b0yA17 PHE 9 HB2 0.04 0.32 0.15 -0.04 3.15 3.62 2b0yA17 PHE 9 HB3 0.06 -0.01 -0.03 -0.04 3.06 3.03 2b0yA17 PHE 9 HD2 0.02 -0.01 0.08 -0.04 7.28 7.33 2b0yA17 PHE 9 HE2 0.01 -0.01 -0.00 -0.04 7.38 7.34 2b0yA17 PHE 9 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.27 2b0yA17 ARG 10 H 0.14 0.33 -0.56 -0.55 8.46 7.83 2b0yA17 ARG 10 HA 0.26 0.06 0.46 -0.75 4.34 4.37 2b0yA17 ARG 10 HB2 0.01 0.35 0.16 -0.04 1.90 2.38 2b0yA17 ARG 10 HB3 -0.02 -0.04 0.06 -0.04 1.80 1.76 2b0yA17 ARG 10 HG2 -0.06 -0.02 0.05 -0.04 1.67 1.59 2b0yA17 ARG 10 HG3 -0.04 0.04 0.07 -0.04 1.67 1.70 2b0yA17 ARG 10 HD2 -0.33 0.01 0.07 -0.04 3.22 2.93 2b0yA17 ARG 10 HD3 -0.18 -0.02 0.03 -0.04 3.22 3.02 2b0yA17 SER 11 H 0.09 0.41 -0.39 -0.55 8.46 8.02 2b0yA17 SER 11 HA 0.06 0.08 0.52 -0.75 4.49 4.40 2b0yA17 SER 11 HB2 0.04 -0.01 0.15 -0.04 3.95 4.09 2b0yA17 SER 11 HB3 0.02 0.10 0.05 -0.04 3.93 4.05 2b0yA17 MET 12 H 0.13 0.32 -0.53 -0.55 8.47 7.85 2b0yA17 MET 12 HA 0.04 0.10 0.62 -0.75 4.52 4.53 2b0yA17 MET 12 HB2 0.11 0.11 0.14 -0.04 2.15 2.47 2b0yA17 MET 12 HB3 0.07 0.00 -0.01 -0.04 2.03 2.05 2b0yA17 MET 12 HG2 0.03 -0.01 0.01 -0.04 2.63 2.62 2b0yA17 MET 12 HG3 0.01 -0.01 0.03 -0.04 2.56 2.55 2b0yA17 MET 12 HE3 -0.00 -0.03 -0.25 -0.04 2.10 1.77 2b0yA17 PHE 13 H 0.26 0.28 -0.38 -0.55 8.34 7.95 2b0yA17 PHE 13 HA 0.02 0.06 0.43 -0.75 4.62 4.38 2b0yA17 PHE 13 HB2 0.02 0.23 0.24 -0.04 3.15 3.59 2b0yA17 PHE 13 HB3 0.01 0.01 0.02 -0.04 3.06 3.06 2b0yA17 PHE 13 HD2 0.01 0.01 -0.00 -0.04 7.28 7.26 2b0yA17 PHE 13 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 2b0yA17 PHE 13 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.24 2b0yA17 PRO 14 HA 0.10 0.10 0.50 -0.51 4.44 4.63 2b0yA17 PRO 14 HB2 0.05 0.03 -0.02 -0.04 2.28 2.30 2b0yA17 PRO 14 HB3 0.06 0.00 0.08 -0.04 2.02 2.12 2b0yA17 PRO 14 HG2 0.06 0.12 0.06 -0.04 2.03 2.23 2b0yA17 PRO 14 HG3 0.06 0.02 0.08 -0.04 2.03 2.15 2b0yA17 PRO 14 HD2 0.13 0.07 -0.59 -0.04 3.68 3.25 2b0yA17 PRO 14 HD3 0.21 0.32 0.20 -0.04 3.65 4.34 2b0yA17 SER 15 H 0.06 0.18 -0.53 -0.55 8.46 7.63 2b0yA17 SER 15 HA 0.02 0.11 0.60 -0.75 4.49 4.47 2b0yA17 SER 15 HB2 0.03 0.17 0.14 -0.04 3.95 4.24 2b0yA17 SER 15 HB3 0.02 0.03 0.02 -0.04 3.93 3.96 2b0yA17 SER 16 H 0.02 0.33 -0.36 -0.55 8.46 7.90 2b0yA17 SER 16 HA -0.02 0.01 0.41 -0.75 4.49 4.14 2b0yA17 SER 16 HB2 -0.08 0.16 0.26 -0.04 3.95 4.24 2b0yA17 SER 16 HB3 -0.09 -0.08 0.02 -0.04 3.93 3.74 2b0yA17 GLU 17 H 0.02 0.13 -0.83 -0.55 8.60 7.37 2b0yA17 GLU 17 HA 0.00 0.11 0.37 -0.75 4.29 4.02 2b0yA17 GLU 17 HB2 0.03 0.15 0.02 -0.04 2.09 2.25 2b0yA17 GLU 17 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 2b0yA17 GLU 17 HG2 0.02 -0.05 0.01 -0.04 2.34 2.28 2b0yA17 GLU 17 HG3 0.02 0.01 -0.06 -0.04 2.34 2.26