============================================================================= 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 -5.081 -2.023 -0.301 -99.200 -91.000 PHE 9 1.000 5.319 -0.798 -2.457 -99.200 -91.000 PHE 13 1.000 0.202 7.612 -3.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b0yA20 ARG 1 HA -0.02 0.04 0.19 -0.75 4.34 3.80 2b0yA20 ARG 1 HB2 -0.04 -0.02 0.03 -0.04 1.90 1.83 2b0yA20 ARG 1 HB3 -0.03 -0.22 0.13 -0.04 1.80 1.64 2b0yA20 ARG 1 HG2 -0.02 0.03 0.07 -0.04 1.67 1.70 2b0yA20 ARG 1 HG3 -0.02 0.07 0.06 -0.04 1.67 1.73 2b0yA20 ARG 1 HD2 -0.05 -0.06 0.01 -0.04 3.22 3.07 2b0yA20 ARG 1 HD3 -0.04 0.05 0.02 -0.04 3.22 3.21 2b0yA20 SER 2 H -0.02 0.15 0.16 -0.55 8.46 8.20 2b0yA20 SER 2 HA -0.01 0.24 0.74 -0.75 4.49 4.71 2b0yA20 SER 2 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.03 2b0yA20 SER 2 HB3 -0.02 0.03 0.02 -0.04 3.93 3.92 2b0yA20 LYS 3 H -0.03 0.09 0.02 -0.55 8.42 7.95 2b0yA20 LYS 3 HA -0.03 0.19 0.63 -0.75 4.32 4.35 2b0yA20 LYS 3 HB2 -0.03 0.06 0.11 -0.04 1.87 1.96 2b0yA20 LYS 3 HB3 -0.03 0.02 0.08 -0.04 1.79 1.82 2b0yA20 LYS 3 HG2 -0.07 0.02 -0.19 -0.04 1.46 1.18 2b0yA20 LYS 3 HG3 -0.07 0.06 -0.07 -0.04 1.46 1.35 2b0yA20 LYS 3 HD2 -0.03 -0.11 0.09 -0.04 1.69 1.60 2b0yA20 LYS 3 HD3 -0.05 0.05 0.02 -0.04 1.68 1.66 2b0yA20 LYS 3 HE2 -0.04 0.04 0.00 -0.04 2.99 2.95 2b0yA20 LYS 3 HE3 -0.03 0.02 0.01 -0.04 2.99 2.94 2b0yA20 ASP 4 H -0.03 0.13 -0.48 -0.55 8.40 7.47 2b0yA20 ASP 4 HA -0.08 0.11 0.42 -0.75 4.63 4.32 2b0yA20 ASP 4 HB2 -0.03 0.07 0.02 -0.04 2.71 2.72 2b0yA20 ASP 4 HB3 -0.00 0.08 -0.11 -0.04 2.70 2.63 2b0yA20 LEU 5 H 0.00 0.21 -0.58 -0.55 8.37 7.46 2b0yA20 LEU 5 HA 0.05 0.09 0.40 -0.75 4.35 4.14 2b0yA20 LEU 5 HB2 0.01 0.07 0.12 -0.04 1.64 1.80 2b0yA20 LEU 5 HB3 -0.01 0.05 -0.00 -0.04 1.64 1.63 2b0yA20 LEU 5 HG 0.05 -0.02 0.08 -0.04 1.64 1.72 2b0yA20 LEU 5 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 2b0yA20 LEU 5 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.89 2b0yA20 ARG 6 H -0.00 0.28 -0.48 -0.55 8.46 7.71 2b0yA20 ARG 6 HA -0.18 0.10 0.48 -0.75 4.34 3.99 2b0yA20 ARG 6 HB2 -0.07 -0.00 0.11 -0.04 1.90 1.89 2b0yA20 ARG 6 HB3 0.02 0.10 0.01 -0.04 1.80 1.89 2b0yA20 ARG 6 HG2 -0.29 -0.02 0.13 -0.04 1.67 1.44 2b0yA20 ARG 6 HG3 -0.15 0.01 0.04 -0.04 1.67 1.52 2b0yA20 ARG 6 HD2 -0.05 0.01 -0.00 -0.04 3.22 3.13 2b0yA20 ARG 6 HD3 0.00 0.02 -0.11 -0.04 3.22 3.10 2b0yA20 HIS 7 H 0.15 0.30 -0.49 -0.55 8.41 7.83 2b0yA20 HIS 7 HA 0.01 0.08 0.52 -0.75 4.63 4.48 2b0yA20 HIS 7 HB2 0.00 0.05 0.20 -0.04 3.26 3.47 2b0yA20 HIS 7 HB3 0.01 0.01 0.01 -0.04 3.20 3.19 2b0yA20 HIS 7 HD2 -0.01 0.01 0.01 -0.04 6.97 6.94 2b0yA20 HIS 7 HE1 -0.03 0.00 -0.02 -0.04 7.75 7.66 2b0yA20 ALA 8 H 0.15 0.32 -0.41 -0.55 8.40 7.92 2b0yA20 ALA 8 HA 0.10 0.07 0.45 -0.75 4.34 4.19 2b0yA20 ALA 8 HB3 0.13 0.04 0.08 -0.04 1.41 1.62 2b0yA20 PHE 9 H 0.35 0.27 -0.43 -0.55 8.34 7.98 2b0yA20 PHE 9 HA 0.04 0.07 0.40 -0.75 4.62 4.36 2b0yA20 PHE 9 HB2 0.01 0.31 0.15 -0.04 3.15 3.58 2b0yA20 PHE 9 HB3 0.03 -0.01 -0.03 -0.04 3.06 3.00 2b0yA20 PHE 9 HD2 0.04 -0.00 0.00 -0.04 7.28 7.27 2b0yA20 PHE 9 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.35 2b0yA20 PHE 9 HZ 0.02 -0.01 -0.00 -0.04 7.32 7.29 2b0yA20 ARG 10 H 0.06 0.32 -0.55 -0.55 8.46 7.74 2b0yA20 ARG 10 HA -0.08 0.07 0.49 -0.75 4.34 4.07 2b0yA20 ARG 10 HB2 -0.17 0.33 0.17 -0.04 1.90 2.19 2b0yA20 ARG 10 HB3 -0.17 -0.03 0.04 -0.04 1.80 1.59 2b0yA20 ARG 10 HG2 -0.22 -0.02 0.01 -0.04 1.67 1.39 2b0yA20 ARG 10 HG3 -0.36 0.00 0.07 -0.04 1.67 1.34 2b0yA20 ARG 10 HD2 -0.35 -0.01 0.06 -0.04 3.22 2.88 2b0yA20 ARG 10 HD3 -0.36 -0.01 0.02 -0.04 3.22 2.83 2b0yA20 SER 11 H 0.04 0.38 -0.36 -0.55 8.46 7.98 2b0yA20 SER 11 HA 0.03 0.08 0.52 -0.75 4.49 4.37 2b0yA20 SER 11 HB2 0.02 0.01 -0.00 -0.04 3.95 3.93 2b0yA20 SER 11 HB3 0.03 -0.04 0.12 -0.04 3.93 3.99 2b0yA20 MET 12 H 0.05 0.28 -0.54 -0.55 8.47 7.72 2b0yA20 MET 12 HA -0.00 0.10 0.61 -0.75 4.52 4.48 2b0yA20 MET 12 HB2 -0.08 0.11 0.13 -0.04 2.15 2.27 2b0yA20 MET 12 HB3 -0.06 -0.00 -0.01 -0.04 2.03 1.91 2b0yA20 MET 12 HG2 -0.07 0.00 -0.05 -0.04 2.63 2.47 2b0yA20 MET 12 HG3 -0.19 -0.01 0.00 -0.04 2.56 2.32 2b0yA20 MET 12 HE3 -0.09 -0.00 -0.02 -0.04 2.10 1.95 2b0yA20 PHE 13 H 0.23 0.28 -0.40 -0.55 8.34 7.89 2b0yA20 PHE 13 HA -0.02 0.06 0.43 -0.75 4.62 4.34 2b0yA20 PHE 13 HB2 -0.01 0.23 0.24 -0.04 3.15 3.56 2b0yA20 PHE 13 HB3 -0.01 0.01 0.02 -0.04 3.06 3.04 2b0yA20 PHE 13 HD2 -0.00 0.03 -0.01 -0.04 7.28 7.26 2b0yA20 PHE 13 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 2b0yA20 PHE 13 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.26 2b0yA20 PRO 14 HA 0.04 0.11 0.50 -0.51 4.44 4.57 2b0yA20 PRO 14 HB2 0.03 0.04 -0.02 -0.04 2.28 2.29 2b0yA20 PRO 14 HB3 0.05 0.00 0.08 -0.04 2.02 2.12 2b0yA20 PRO 14 HG2 0.04 0.12 0.06 -0.04 2.03 2.21 2b0yA20 PRO 14 HG3 0.06 0.02 0.08 -0.04 2.03 2.14 2b0yA20 PRO 14 HD2 0.09 0.07 -0.59 -0.04 3.68 3.21 2b0yA20 PRO 14 HD3 0.19 0.32 0.20 -0.04 3.65 4.31 2b0yA20 SER 15 H 0.03 0.17 -0.53 -0.55 8.46 7.58 2b0yA20 SER 15 HA -0.01 0.12 0.59 -0.75 4.49 4.44 2b0yA20 SER 15 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 2b0yA20 SER 15 HB3 -0.01 0.01 0.12 -0.04 3.93 4.01 2b0yA20 SER 16 H -0.03 0.33 -0.36 -0.55 8.46 7.85 2b0yA20 SER 16 HA -0.06 0.01 0.44 -0.75 4.49 4.13 2b0yA20 SER 16 HB2 -0.13 0.15 0.25 -0.04 3.95 4.18 2b0yA20 SER 16 HB3 -0.13 -0.09 0.02 -0.04 3.93 3.69 2b0yA20 GLU 17 H -0.05 0.16 -0.72 -0.55 8.60 7.45 2b0yA20 GLU 17 HA -0.05 0.16 0.56 -0.75 4.29 4.21 2b0yA20 GLU 17 HB2 -0.03 0.10 0.04 -0.04 2.09 2.16 2b0yA20 GLU 17 HB3 -0.03 -0.05 0.04 -0.04 1.99 1.91 2b0yA20 GLU 17 HG2 -0.07 -0.04 -0.03 -0.04 2.34 2.17 2b0yA20 GLU 17 HG3 -0.11 0.02 -0.16 -0.04 2.34 2.05