============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 13 1.000 -7.995 3.059 -7.115 -99.200 -91.000 HIS 27 0.900 15.385 -2.108 -5.094 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b9pA1 CYS 1 HA -0.00 -0.07 0.19 -0.75 4.58 3.94 1b9pA1 CYS 1 HB2 -0.00 -0.01 0.02 -0.04 2.97 2.93 1b9pA1 CYS 1 HB3 -0.00 0.05 -0.00 -0.04 2.97 2.97 1b9pA1 ALA 2 H -0.00 0.06 0.10 -0.55 8.40 8.01 1b9pA1 ALA 2 HA -0.00 0.08 0.46 -0.75 4.34 4.12 1b9pA1 ALA 2 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.45 1b9pA1 VAL 3 H -0.00 0.13 0.09 -0.55 8.24 7.92 1b9pA1 VAL 3 HA -0.00 0.27 0.87 -0.75 4.13 4.52 1b9pA1 VAL 3 HB -0.00 -0.02 0.16 -0.04 2.12 2.21 1b9pA1 VAL 3 HG13 -0.00 0.07 -0.09 -0.04 0.97 0.91 1b9pA1 VAL 3 HG23 -0.00 -0.01 0.09 -0.04 0.95 0.99 1b9pA1 GLU 4 H -0.00 0.31 -0.22 -0.55 8.60 8.14 1b9pA1 GLU 4 HA 0.00 0.09 0.27 -0.75 4.29 3.90 1b9pA1 GLU 4 HB2 0.00 0.07 0.02 -0.04 2.09 2.14 1b9pA1 GLU 4 HB3 0.00 0.04 0.18 -0.04 1.99 2.17 1b9pA1 GLU 4 HG2 -0.00 -0.02 -0.09 -0.04 2.34 2.19 1b9pA1 GLU 4 HG3 0.00 0.02 -0.11 -0.04 2.34 2.22 1b9pA1 LEU 5 H 0.00 -0.05 -0.59 -0.55 8.37 7.18 1b9pA1 LEU 5 HA 0.00 -0.00 0.22 -0.75 4.35 3.82 1b9pA1 LEU 5 HB2 0.00 -0.04 -0.55 -0.04 1.64 1.01 1b9pA1 LEU 5 HB3 0.00 0.06 0.17 -0.04 1.64 1.83 1b9pA1 LEU 5 HG 0.00 0.03 -0.01 -0.04 1.64 1.62 1b9pA1 LEU 5 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 1b9pA1 LEU 5 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1b9pA1 ARG 6 H 0.00 0.17 -0.49 -0.55 8.46 7.59 1b9pA1 ARG 6 HA 0.01 0.11 0.58 -0.75 4.34 4.28 1b9pA1 ARG 6 HB2 0.00 0.16 -0.32 -0.04 1.90 1.71 1b9pA1 ARG 6 HB3 0.00 -0.15 0.07 -0.04 1.80 1.69 1b9pA1 ARG 6 HG2 0.01 -0.06 -0.09 -0.04 1.67 1.49 1b9pA1 ARG 6 HG3 0.01 0.02 0.06 -0.04 1.67 1.71 1b9pA1 ARG 6 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 1b9pA1 ARG 6 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 1b9pA1 SER 7 H 0.00 0.14 0.09 -0.55 8.46 8.15 1b9pA1 SER 7 HA 0.00 0.06 0.37 -0.75 4.49 4.17 1b9pA1 SER 7 HB2 0.00 0.02 -0.09 -0.04 3.95 3.85 1b9pA1 SER 7 HB3 0.00 -0.14 0.20 -0.04 3.93 3.96 1b9pA1 PRO 8 HA 0.02 0.03 0.45 -0.51 4.44 4.44 1b9pA1 PRO 8 HB2 0.02 0.05 0.22 -0.04 2.28 2.54 1b9pA1 PRO 8 HB3 0.02 0.06 0.07 -0.04 2.02 2.12 1b9pA1 PRO 8 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 1b9pA1 PRO 8 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 1b9pA1 PRO 8 HD2 0.01 0.11 0.09 -0.04 3.68 3.84 1b9pA1 PRO 8 HD3 0.01 0.09 0.02 -0.04 3.65 3.73 1b9pA1 GLY 9 H 0.02 0.58 -0.07 -0.55 8.43 8.41 1b9pA1 GLY 9 HA2 0.01 0.25 0.75 -0.51 4.01 4.51 1b9pA1 GLY 9 HA3 -0.01 0.03 0.32 -0.51 4.01 3.85 1b9pA1 ILE 10 H -0.00 0.20 0.20 -0.55 8.25 8.09 1b9pA1 ILE 10 HA 0.02 0.15 0.53 -0.75 4.18 4.12 1b9pA1 ILE 10 HB 0.01 0.02 0.18 -0.04 1.89 2.06 1b9pA1 ILE 10 HG12 -0.15 0.04 0.05 -0.04 1.49 1.39 1b9pA1 ILE 10 HG13 -0.08 -0.05 0.05 -0.04 1.21 1.08 1b9pA1 ILE 10 HG23 0.06 0.01 -0.00 -0.04 0.93 0.96 1b9pA1 ILE 10 HD13 -0.04 0.02 0.04 -0.04 0.88 0.86 1b9pA1 SER 11 H 0.04 0.14 0.01 -0.55 8.46 8.11 1b9pA1 SER 11 HA 0.05 0.08 0.42 -0.75 4.49 4.29 1b9pA1 SER 11 HB2 0.03 0.02 0.20 -0.04 3.95 4.16 1b9pA1 SER 11 HB3 0.03 0.06 -0.00 -0.04 3.93 3.97 1b9pA1 ARG 12 H 0.06 0.05 -0.37 -0.55 8.46 7.64 1b9pA1 ARG 12 HA 0.04 0.05 0.34 -0.75 4.34 4.01 1b9pA1 ARG 12 HB2 0.04 -0.11 0.00 -0.04 1.90 1.79 1b9pA1 ARG 12 HB3 0.07 0.14 -0.09 -0.04 1.80 1.87 1b9pA1 ARG 12 HG2 0.02 -0.03 0.09 -0.04 1.67 1.71 1b9pA1 ARG 12 HG3 0.02 -0.02 0.05 -0.04 1.67 1.69 1b9pA1 ARG 12 HD2 0.04 0.02 0.01 -0.04 3.22 3.25 1b9pA1 ARG 12 HD3 0.02 -0.02 0.04 -0.04 3.22 3.22 1b9pA1 PHE 13 H 0.20 0.10 -0.89 -0.55 8.34 7.20 1b9pA1 PHE 13 HA 0.00 0.12 0.67 -0.75 4.62 4.65 1b9pA1 PHE 13 HB2 0.00 0.09 0.06 -0.04 3.15 3.26 1b9pA1 PHE 13 HB3 0.00 0.01 0.27 -0.04 3.06 3.30 1b9pA1 PHE 13 HD2 0.00 0.02 -0.03 -0.04 7.28 7.23 1b9pA1 PHE 13 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 1b9pA1 PHE 13 HZ 0.00 0.00 -0.02 -0.04 7.32 7.27 1b9pA1 ARG 14 H 0.23 0.81 0.21 -0.55 8.46 9.15 1b9pA1 ARG 14 HA -0.04 0.03 0.51 -0.75 4.34 4.09 1b9pA1 ARG 14 HB2 0.07 -0.03 0.09 -0.04 1.90 1.99 1b9pA1 ARG 14 HB3 0.19 0.03 0.16 -0.04 1.80 2.14 1b9pA1 ARG 14 HG2 0.08 0.14 0.33 -0.04 1.67 2.17 1b9pA1 ARG 14 HG3 0.04 -0.02 -0.13 -0.04 1.67 1.52 1b9pA1 ARG 14 HD2 0.07 -0.01 -0.04 -0.04 3.22 3.19 1b9pA1 ARG 14 HD3 0.06 -0.11 -0.21 -0.04 3.22 2.92 1b9pA1 ARG 15 H 0.02 0.56 -0.06 -0.55 8.46 8.43 1b9pA1 ARG 15 HA -0.01 0.02 0.39 -0.75 4.34 3.99 1b9pA1 ARG 15 HB2 0.01 0.06 0.08 -0.04 1.90 2.01 1b9pA1 ARG 15 HB3 -0.00 -0.01 -0.02 -0.04 1.80 1.72 1b9pA1 ARG 15 HG2 0.01 -0.06 0.05 -0.04 1.67 1.63 1b9pA1 ARG 15 HG3 0.02 0.20 0.05 -0.04 1.67 1.91 1b9pA1 ARG 15 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 1b9pA1 ARG 15 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1b9pA1 LYS 16 H -0.06 0.24 -0.41 -0.55 8.42 7.64 1b9pA1 LYS 16 HA -0.05 0.04 0.43 -0.75 4.32 3.99 1b9pA1 LYS 16 HB2 -0.06 0.09 0.10 -0.04 1.87 1.95 1b9pA1 LYS 16 HB3 -0.14 0.10 0.06 -0.04 1.79 1.77 1b9pA1 LYS 16 HG2 -0.05 -0.06 0.07 -0.04 1.46 1.38 1b9pA1 LYS 16 HG3 -0.04 0.01 0.04 -0.04 1.46 1.43 1b9pA1 LYS 16 HD2 -0.11 0.05 -0.00 -0.04 1.69 1.59 1b9pA1 LYS 16 HD3 -0.08 -0.03 -0.08 -0.04 1.68 1.44 1b9pA1 LYS 16 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1b9pA1 LYS 16 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.92 1b9pA1 ILE 17 H -0.15 0.29 -0.20 -0.55 8.25 7.64 1b9pA1 ILE 17 HA -0.11 0.02 0.40 -0.75 4.18 3.74 1b9pA1 ILE 17 HB -0.11 0.13 0.24 -0.04 1.89 2.10 1b9pA1 ILE 17 HG12 -0.24 -0.03 0.05 -0.04 1.49 1.23 1b9pA1 ILE 17 HG13 -0.41 0.11 0.13 -0.04 1.21 1.00 1b9pA1 ILE 17 HG23 -0.06 -0.01 -0.04 -0.04 0.93 0.77 1b9pA1 ILE 17 HD13 -0.45 -0.01 -0.06 -0.04 0.88 0.33 1b9pA1 ALA 18 H -0.05 0.56 -0.18 -0.55 8.40 8.18 1b9pA1 ALA 18 HA -0.02 0.00 0.41 -0.75 4.34 3.98 1b9pA1 ALA 18 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1b9pA1 LYS 19 H -0.03 0.45 -0.19 -0.55 8.42 8.09 1b9pA1 LYS 19 HA -0.02 -0.03 0.39 -0.75 4.32 3.91 1b9pA1 LYS 19 HB2 -0.02 0.07 0.18 -0.04 1.87 2.06 1b9pA1 LYS 19 HB3 -0.03 0.21 0.22 -0.04 1.79 2.15 1b9pA1 LYS 19 HG2 -0.02 -0.01 -0.13 -0.04 1.46 1.26 1b9pA1 LYS 19 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.41 1b9pA1 LYS 19 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1b9pA1 LYS 19 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 1b9pA1 LYS 19 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1b9pA1 LYS 19 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1b9pA1 ARG 20 H -0.04 0.48 -0.20 -0.55 8.46 8.15 1b9pA1 ARG 20 HA -0.02 -0.01 0.41 -0.75 4.34 3.97 1b9pA1 ARG 20 HB2 -0.04 0.04 0.13 -0.04 1.90 1.99 1b9pA1 ARG 20 HB3 -0.03 0.14 0.14 -0.04 1.80 2.01 1b9pA1 ARG 20 HG2 -0.02 -0.02 -0.08 -0.04 1.67 1.51 1b9pA1 ARG 20 HG3 -0.02 -0.03 0.05 -0.04 1.67 1.63 1b9pA1 ARG 20 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.14 1b9pA1 ARG 20 HD3 -0.03 0.02 0.00 -0.04 3.22 3.17 1b9pA1 SER 21 H -0.02 0.42 -0.14 -0.55 8.46 8.18 1b9pA1 SER 21 HA -0.00 0.02 0.44 -0.75 4.49 4.19 1b9pA1 SER 21 HB2 -0.01 0.09 0.16 -0.04 3.95 4.15 1b9pA1 SER 21 HB3 -0.01 0.05 0.09 -0.04 3.93 4.02 1b9pA1 ILE 22 H -0.01 0.59 -0.11 -0.55 8.25 8.17 1b9pA1 ILE 22 HA 0.00 0.02 0.48 -0.75 4.18 3.92 1b9pA1 ILE 22 HB -0.01 0.10 0.19 -0.04 1.89 2.13 1b9pA1 ILE 22 HG12 -0.00 -0.05 0.01 -0.04 1.49 1.42 1b9pA1 ILE 22 HG13 -0.00 0.04 0.05 -0.04 1.21 1.25 1b9pA1 ILE 22 HG23 -0.00 -0.02 -0.03 -0.04 0.93 0.83 1b9pA1 ILE 22 HD13 -0.01 -0.03 -0.15 -0.04 0.88 0.66 1b9pA1 LYS 23 H -0.01 0.54 0.00 -0.55 8.42 8.40 1b9pA1 LYS 23 HA -0.01 -0.01 0.39 -0.75 4.32 3.94 1b9pA1 LYS 23 HB2 -0.02 0.21 0.21 -0.04 1.87 2.24 1b9pA1 LYS 23 HB3 -0.02 0.03 0.02 -0.04 1.79 1.78 1b9pA1 LYS 23 HG2 -0.04 -0.05 0.09 -0.04 1.46 1.43 1b9pA1 LYS 23 HG3 -0.03 0.01 0.06 -0.04 1.46 1.46 1b9pA1 LYS 23 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.59 1b9pA1 LYS 23 HD3 -0.04 0.02 0.00 -0.04 1.68 1.62 1b9pA1 LYS 23 HE2 -0.08 0.01 -0.12 -0.04 2.99 2.76 1b9pA1 LYS 23 HE3 -0.14 -0.02 -0.00 -0.04 2.99 2.79 1b9pA1 THR 24 H 0.01 0.40 -0.27 -0.55 8.28 7.87 1b9pA1 THR 24 HA 0.08 0.02 0.40 -0.75 4.39 4.14 1b9pA1 THR 24 HB 0.02 0.13 0.11 -0.04 4.32 4.54 1b9pA1 THR 24 HG23 0.03 -0.02 -0.04 -0.04 1.22 1.15 1b9pA1 LEU 25 H 0.02 0.38 -0.27 -0.55 8.37 7.96 1b9pA1 LEU 25 HA 0.02 0.03 0.45 -0.75 4.35 4.09 1b9pA1 LEU 25 HB2 0.01 0.22 0.31 -0.04 1.64 2.14 1b9pA1 LEU 25 HB3 0.01 -0.04 0.05 -0.04 1.64 1.62 1b9pA1 LEU 25 HG 0.01 -0.04 0.08 -0.04 1.64 1.65 1b9pA1 LEU 25 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1b9pA1 LEU 25 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 1b9pA1 GLU 26 H 0.03 0.59 -0.02 -0.55 8.60 8.66 1b9pA1 GLU 26 HA 0.03 -0.02 0.49 -0.75 4.29 4.03 1b9pA1 GLU 26 HB2 0.02 0.13 0.18 -0.04 2.09 2.38 1b9pA1 GLU 26 HB3 0.02 -0.04 0.06 -0.04 1.99 2.00 1b9pA1 GLU 26 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 1b9pA1 GLU 26 HG3 0.01 0.08 0.09 -0.04 2.34 2.48 1b9pA1 HIS 27 H 0.12 0.54 -0.13 -0.55 8.41 8.40 1b9pA1 HIS 27 HA -0.00 -0.01 0.37 -0.75 4.63 4.23 1b9pA1 HIS 27 HB2 -0.00 0.13 0.16 -0.04 3.26 3.51 1b9pA1 HIS 27 HB3 -0.00 0.10 0.05 -0.04 3.20 3.30 1b9pA1 HIS 27 HD2 -0.00 -0.02 0.10 -0.04 6.97 7.00 1b9pA1 HIS 27 HE1 -0.00 -0.02 0.00 -0.04 7.75 7.68 1b9pA1 LYS 28 H 0.05 0.25 -0.63 -0.55 8.42 7.53 1b9pA1 LYS 28 HA -0.07 0.13 0.75 -0.75 4.32 4.37 1b9pA1 LYS 28 HB2 -0.04 -0.06 0.07 -0.04 1.87 1.80 1b9pA1 LYS 28 HB3 -0.01 0.16 0.08 -0.04 1.79 1.98 1b9pA1 LYS 28 HG2 0.00 0.07 0.10 -0.04 1.46 1.58 1b9pA1 LYS 28 HG3 -0.01 0.01 -0.38 -0.04 1.46 1.05 1b9pA1 LYS 28 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.57 1b9pA1 LYS 28 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.59 1b9pA1 LYS 28 HE2 0.00 0.07 -0.02 -0.04 2.99 3.00 1b9pA1 LYS 28 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1b9pA1 ARG 29 H 0.02 0.33 0.03 -0.55 8.46 8.28 1b9pA1 ARG 29 HA 0.00 0.09 0.59 -0.75 4.34 4.27 1b9pA1 ARG 29 HB2 0.01 0.00 0.27 -0.04 1.90 2.15 1b9pA1 ARG 29 HB3 0.01 -0.03 0.03 -0.04 1.80 1.77 1b9pA1 ARG 29 HG2 0.00 -0.02 0.02 -0.04 1.67 1.63 1b9pA1 ARG 29 HG3 0.01 0.02 0.01 -0.04 1.67 1.67 1b9pA1 ARG 29 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.12 1b9pA1 ARG 29 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 1b9pA1 GLU 30 H 0.02 0.31 0.20 -0.55 8.60 8.59 1b9pA1 GLU 30 HA 0.01 0.04 0.40 -0.75 4.29 3.98 1b9pA1 GLU 30 HB2 0.03 0.13 0.19 -0.04 2.09 2.40 1b9pA1 GLU 30 HB3 0.03 0.01 -0.06 -0.04 1.99 1.93 1b9pA1 GLU 30 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 1b9pA1 GLU 30 HG3 0.02 -0.05 0.05 -0.04 2.34 2.32 1b9pA1 ASN 31 H 0.03 0.16 -0.32 -0.55 8.53 7.86 1b9pA1 ASN 31 HA 0.02 -0.01 0.34 -0.75 4.76 4.36 1b9pA1 ASN 31 HB2 0.06 -0.03 0.10 -0.04 2.88 2.97 1b9pA1 ASN 31 HB3 -0.06 0.10 -0.02 -0.04 2.79 2.77 1b9pA1 ASN 31 HD21 -0.04 0.01 -0.00 -0.04 7.03 6.96 1b9pA1 ASN 31 HD22 -0.02 -0.08 0.04 -0.04 7.74 7.64 1b9pA1 ALA 32 H -0.00 0.19 -0.83 -0.55 8.40 7.21 1b9pA1 ALA 32 HA -0.02 -0.02 0.48 -0.75 4.34 4.03 1b9pA1 ALA 32 HB3 -0.01 0.05 0.11 -0.04 1.41 1.51 1b9pA1 LYS 33 H -0.01 0.06 0.14 -0.55 8.42 8.06 1b9pA1 LYS 33 HA -0.00 0.09 0.41 -0.75 4.32 4.06 1b9pA1 LYS 33 HB2 -0.01 -0.04 0.19 -0.04 1.87 1.97 1b9pA1 LYS 33 HB3 -0.00 -0.00 -0.02 -0.04 1.79 1.73 1b9pA1 LYS 33 HG2 -0.00 0.02 0.06 -0.04 1.46 1.50 1b9pA1 LYS 33 HG3 -0.01 0.02 0.06 -0.04 1.46 1.50 1b9pA1 LYS 33 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 1b9pA1 LYS 33 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 1b9pA1 LYS 33 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 1b9pA1 LYS 33 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 1b9pA1 GLU 34 H -0.00 0.08 -0.12 -0.55 8.60 8.01 1b9pA1 GLU 34 HA -0.00 0.25 0.64 -0.75 4.29 4.43 1b9pA1 GLU 34 HB2 -0.00 -0.04 0.04 -0.04 2.09 2.04 1b9pA1 GLU 34 HB3 -0.00 0.01 0.04 -0.04 1.99 1.99 1b9pA1 GLU 34 HG2 -0.00 -0.02 -0.04 -0.04 2.34 2.23 1b9pA1 GLU 34 HG3 -0.00 0.14 -0.12 -0.04 2.34 2.31