============================================================================= 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 -5.047 -2.914 -3.420 -99.200 -91.000 PHE 9 1.000 5.114 -0.706 -5.007 -99.200 -91.000 PHE 13 1.000 -0.190 7.679 -6.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b0yA14 ARG 1 HA 0.01 -0.09 0.24 -0.75 4.34 3.76 2b0yA14 ARG 1 HB2 0.03 -0.12 0.11 -0.04 1.90 1.88 2b0yA14 ARG 1 HB3 0.02 0.06 0.09 -0.04 1.80 1.93 2b0yA14 ARG 1 HG2 0.02 0.05 0.05 -0.04 1.67 1.75 2b0yA14 ARG 1 HG3 0.02 0.02 0.09 -0.04 1.67 1.75 2b0yA14 ARG 1 HD2 0.02 0.05 0.03 -0.04 3.22 3.28 2b0yA14 ARG 1 HD3 0.03 -0.09 0.05 -0.04 3.22 3.18 2b0yA14 SER 2 H 0.00 0.18 0.16 -0.55 8.46 8.25 2b0yA14 SER 2 HA 0.00 0.24 0.79 -0.75 4.49 4.76 2b0yA14 SER 2 HB2 -0.01 0.00 0.06 -0.04 3.95 3.96 2b0yA14 SER 2 HB3 -0.01 0.03 0.13 -0.04 3.93 4.04 2b0yA14 LYS 3 H -0.01 0.09 -0.01 -0.55 8.42 7.94 2b0yA14 LYS 3 HA -0.07 0.20 0.66 -0.75 4.32 4.36 2b0yA14 LYS 3 HB2 -0.03 0.01 0.09 -0.04 1.87 1.90 2b0yA14 LYS 3 HB3 -0.03 0.04 0.01 -0.04 1.79 1.77 2b0yA14 LYS 3 HG2 -0.13 0.02 0.00 -0.04 1.46 1.31 2b0yA14 LYS 3 HG3 -0.11 0.00 0.12 -0.04 1.46 1.43 2b0yA14 LYS 3 HD2 -0.06 0.03 0.02 -0.04 1.69 1.64 2b0yA14 LYS 3 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.61 2b0yA14 LYS 3 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.89 2b0yA14 LYS 3 HE3 -0.03 0.03 0.00 -0.04 2.99 2.94 2b0yA14 ASP 4 H 0.01 0.13 -0.34 -0.55 8.40 7.65 2b0yA14 ASP 4 HA 0.16 0.10 0.36 -0.75 4.63 4.49 2b0yA14 ASP 4 HB2 0.06 0.03 0.03 -0.04 2.71 2.79 2b0yA14 ASP 4 HB3 0.07 0.08 -0.11 -0.04 2.70 2.70 2b0yA14 LEU 5 H 0.00 0.18 -0.72 -0.55 8.37 7.29 2b0yA14 LEU 5 HA 0.07 0.09 0.38 -0.75 4.35 4.13 2b0yA14 LEU 5 HB2 0.01 0.08 0.07 -0.04 1.64 1.76 2b0yA14 LEU 5 HB3 0.01 0.05 -0.03 -0.04 1.64 1.63 2b0yA14 LEU 5 HG 0.05 -0.01 0.06 -0.04 1.64 1.70 2b0yA14 LEU 5 HD13 0.03 0.02 0.04 -0.04 0.93 0.97 2b0yA14 LEU 5 HD23 0.09 -0.00 0.00 -0.04 0.89 0.94 2b0yA14 ARG 6 H -0.09 0.39 -0.40 -0.55 8.46 7.80 2b0yA14 ARG 6 HA -0.12 0.10 0.49 -0.75 4.34 4.05 2b0yA14 ARG 6 HB2 -0.17 -0.00 0.13 -0.04 1.90 1.81 2b0yA14 ARG 6 HB3 -0.28 0.08 0.02 -0.04 1.80 1.59 2b0yA14 ARG 6 HG2 -0.17 0.01 0.02 -0.04 1.67 1.48 2b0yA14 ARG 6 HG3 -0.28 -0.04 0.14 -0.04 1.67 1.46 2b0yA14 ARG 6 HD2 -0.30 0.00 0.03 -0.04 3.22 2.90 2b0yA14 ARG 6 HD3 -0.17 0.00 0.04 -0.04 3.22 3.05 2b0yA14 HIS 7 H -0.00 0.30 -0.46 -0.55 8.41 7.70 2b0yA14 HIS 7 HA 0.06 0.08 0.52 -0.75 4.63 4.53 2b0yA14 HIS 7 HB2 0.03 0.27 0.19 -0.04 3.26 3.72 2b0yA14 HIS 7 HB3 0.03 -0.02 0.06 -0.04 3.20 3.23 2b0yA14 HIS 7 HD2 0.01 -0.07 -0.01 -0.04 6.97 6.85 2b0yA14 HIS 7 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 2b0yA14 ALA 8 H 0.17 0.32 -0.40 -0.55 8.40 7.93 2b0yA14 ALA 8 HA 0.11 0.07 0.45 -0.75 4.34 4.21 2b0yA14 ALA 8 HB3 0.12 0.04 0.09 -0.04 1.41 1.63 2b0yA14 PHE 9 H 0.40 0.27 -0.42 -0.55 8.34 8.03 2b0yA14 PHE 9 HA 0.05 0.07 0.40 -0.75 4.62 4.38 2b0yA14 PHE 9 HB2 0.05 0.31 0.15 -0.04 3.15 3.62 2b0yA14 PHE 9 HB3 0.08 -0.01 -0.03 -0.04 3.06 3.06 2b0yA14 PHE 9 HD2 0.03 0.02 0.03 -0.04 7.28 7.32 2b0yA14 PHE 9 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.34 2b0yA14 PHE 9 HZ 0.00 -0.01 -0.00 -0.04 7.32 7.27 2b0yA14 ARG 10 H 0.22 0.33 -0.56 -0.55 8.46 7.90 2b0yA14 ARG 10 HA 0.29 0.06 0.46 -0.75 4.34 4.41 2b0yA14 ARG 10 HB2 0.16 0.04 0.16 -0.04 1.90 2.22 2b0yA14 ARG 10 HB3 0.08 0.05 -0.01 -0.04 1.80 1.88 2b0yA14 ARG 10 HG2 -0.06 -0.03 0.13 -0.04 1.67 1.67 2b0yA14 ARG 10 HG3 0.03 -0.01 0.05 -0.04 1.67 1.70 2b0yA14 ARG 10 HD2 -0.01 0.03 0.01 -0.04 3.22 3.20 2b0yA14 ARG 10 HD3 -0.08 -0.02 0.03 -0.04 3.22 3.11 2b0yA14 SER 11 H 0.11 0.41 -0.39 -0.55 8.46 8.04 2b0yA14 SER 11 HA 0.07 0.08 0.51 -0.75 4.49 4.40 2b0yA14 SER 11 HB2 0.06 0.05 0.18 -0.04 3.95 4.20 2b0yA14 SER 11 HB3 0.03 0.02 -0.00 -0.04 3.93 3.93 2b0yA14 MET 12 H 0.08 0.32 -0.53 -0.55 8.47 7.79 2b0yA14 MET 12 HA -0.01 0.11 0.62 -0.75 4.52 4.48 2b0yA14 MET 12 HB2 -0.10 0.13 0.15 -0.04 2.15 2.29 2b0yA14 MET 12 HB3 -0.10 -0.01 -0.01 -0.04 2.03 1.87 2b0yA14 MET 12 HG2 -0.10 -0.00 -0.04 -0.04 2.63 2.44 2b0yA14 MET 12 HG3 -0.23 -0.02 0.01 -0.04 2.56 2.28 2b0yA14 MET 12 HE3 -0.05 0.01 -0.04 -0.04 2.10 1.98 2b0yA14 PHE 13 H 0.25 0.28 -0.38 -0.55 8.34 7.93 2b0yA14 PHE 13 HA 0.01 0.05 0.43 -0.75 4.62 4.36 2b0yA14 PHE 13 HB2 0.03 0.23 0.24 -0.04 3.15 3.60 2b0yA14 PHE 13 HB3 0.02 0.01 0.02 -0.04 3.06 3.07 2b0yA14 PHE 13 HD2 0.04 0.02 -0.01 -0.04 7.28 7.29 2b0yA14 PHE 13 HE2 0.04 -0.02 -0.01 -0.04 7.38 7.35 2b0yA14 PHE 13 HZ 0.03 -0.02 -0.00 -0.04 7.32 7.28 2b0yA14 PRO 14 HA 0.09 0.10 0.50 -0.51 4.44 4.62 2b0yA14 PRO 14 HB2 0.04 0.04 -0.02 -0.04 2.28 2.31 2b0yA14 PRO 14 HB3 0.06 -0.01 0.08 -0.04 2.02 2.11 2b0yA14 PRO 14 HG2 0.05 0.12 0.06 -0.04 2.03 2.22 2b0yA14 PRO 14 HG3 0.06 0.01 0.08 -0.04 2.03 2.14 2b0yA14 PRO 14 HD2 0.11 0.07 -0.59 -0.04 3.68 3.23 2b0yA14 PRO 14 HD3 0.21 0.31 0.20 -0.04 3.65 4.33 2b0yA14 SER 15 H 0.04 0.15 -0.53 -0.55 8.46 7.57 2b0yA14 SER 15 HA 0.01 0.15 0.60 -0.75 4.49 4.49 2b0yA14 SER 15 HB2 0.00 0.03 0.09 -0.04 3.95 4.04 2b0yA14 SER 15 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.98 2b0yA14 SER 16 H -0.01 0.31 -0.36 -0.55 8.46 7.85 2b0yA14 SER 16 HA -0.05 0.01 0.44 -0.75 4.49 4.13 2b0yA14 SER 16 HB2 -0.12 0.17 0.26 -0.04 3.95 4.23 2b0yA14 SER 16 HB3 -0.11 -0.10 0.02 -0.04 3.93 3.70 2b0yA14 GLU 17 H 0.00 0.16 -0.80 -0.55 8.60 7.42 2b0yA14 GLU 17 HA -0.01 0.14 0.48 -0.75 4.29 4.15 2b0yA14 GLU 17 HB2 0.03 0.08 0.03 -0.04 2.09 2.19 2b0yA14 GLU 17 HB3 0.02 -0.02 0.04 -0.04 1.99 1.99 2b0yA14 GLU 17 HG2 0.01 -0.04 0.01 -0.04 2.34 2.29 2b0yA14 GLU 17 HG3 0.01 0.01 -0.07 -0.04 2.34 2.25