============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 6 1.000 -1.138 1.444 -7.747 -99.200 -91.000 HIS 18 0.900 -3.759 9.607 4.655 -99.200 -91.000 TYR 27 0.840 -1.333 -3.665 -5.534 -99.200 -91.000 TRP 30 1.040 -3.257 8.071 -0.846 -99.200 -91.000 TRP6 30 1.020 -1.338 8.847 0.361 -99.200 -91.000 PHE 34 1.000 -11.778 4.519 -1.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2vA12 GLU 1 HA 0.02 -0.07 0.13 -0.75 4.29 3.61 2a2vA12 GLU 1 HB2 0.02 0.01 -0.01 -0.04 2.09 2.07 2a2vA12 GLU 1 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 2a2vA12 GLU 1 HG2 0.01 0.00 0.04 -0.04 2.34 2.35 2a2vA12 GLU 1 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 2a2vA12 CYS 2 H 0.02 -0.00 0.04 -0.55 8.50 8.01 2a2vA12 CYS 2 HA 0.03 0.11 0.34 -0.75 4.58 4.31 2a2vA12 CYS 2 HB2 0.04 0.02 -0.30 -0.04 2.97 2.68 2a2vA12 CYS 2 HB3 0.03 -0.00 0.00 -0.04 2.97 2.95 2a2vA12 ARG 3 H 0.04 0.26 0.25 -0.55 8.46 8.46 2a2vA12 ARG 3 HA 0.05 0.14 0.49 -0.75 4.34 4.27 2a2vA12 ARG 3 HB2 0.04 0.23 0.18 -0.04 1.90 2.32 2a2vA12 ARG 3 HB3 0.07 -0.13 -0.05 -0.04 1.80 1.65 2a2vA12 ARG 3 HG2 0.07 -0.25 0.00 -0.04 1.67 1.44 2a2vA12 ARG 3 HG3 0.05 0.06 0.05 -0.04 1.67 1.80 2a2vA12 ARG 3 HD2 0.03 0.09 0.04 -0.04 3.22 3.34 2a2vA12 ARG 3 HD3 0.04 0.01 0.02 -0.04 3.22 3.24 2a2vA12 LYS 4 H 0.06 0.17 0.11 -0.55 8.42 8.20 2a2vA12 LYS 4 HA 0.13 0.15 0.73 -0.75 4.32 4.58 2a2vA12 LYS 4 HB2 0.05 0.06 0.05 -0.04 1.87 1.98 2a2vA12 LYS 4 HB3 0.03 0.02 0.09 -0.04 1.79 1.88 2a2vA12 LYS 4 HG2 0.11 0.01 -0.01 -0.04 1.46 1.53 2a2vA12 LYS 4 HG3 0.05 0.08 -0.11 -0.04 1.46 1.44 2a2vA12 LYS 4 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 2a2vA12 LYS 4 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 2a2vA12 LYS 4 HE2 0.04 0.02 -0.01 -0.04 2.99 2.99 2a2vA12 LYS 4 HE3 -0.13 0.01 0.00 -0.04 2.99 2.83 2a2vA12 MET 5 H 0.05 0.13 0.07 -0.55 8.47 8.16 2a2vA12 MET 5 HA -0.10 -0.05 0.27 -0.75 4.52 3.88 2a2vA12 MET 5 HB2 -0.10 -0.00 0.16 -0.04 2.15 2.17 2a2vA12 MET 5 HB3 -0.23 0.08 -0.02 -0.04 2.03 1.82 2a2vA12 MET 5 HG2 0.01 -0.14 0.11 -0.04 2.63 2.58 2a2vA12 MET 5 HG3 -0.15 0.05 0.08 -0.04 2.56 2.50 2a2vA12 MET 5 HE3 -0.03 0.03 0.06 -0.04 2.10 2.12 2a2vA12 PHE 6 H -0.28 0.52 0.28 -0.55 8.34 8.30 2a2vA12 PHE 6 HA -0.03 -0.05 0.32 -0.75 4.62 4.11 2a2vA12 PHE 6 HB2 -0.04 0.21 -0.10 -0.04 3.15 3.19 2a2vA12 PHE 6 HB3 -0.13 0.01 0.19 -0.04 3.06 3.09 2a2vA12 PHE 6 HD2 -0.38 0.02 -0.04 -0.04 7.28 6.85 2a2vA12 PHE 6 HE2 -0.10 -0.00 0.00 -0.04 7.38 7.24 2a2vA12 PHE 6 HZ -0.01 0.00 0.02 -0.04 7.32 7.29 2a2vA12 GLY 7 H 0.17 -0.06 -0.06 -0.55 8.43 7.93 2a2vA12 GLY 7 HA2 0.11 0.18 0.57 -0.51 4.01 4.36 2a2vA12 GLY 7 HA3 0.10 -0.09 0.35 -0.51 4.01 3.86 2a2vA12 GLY 8 H 0.12 -0.06 -0.01 -0.55 8.43 7.94 2a2vA12 GLY 8 HA2 0.14 0.36 0.57 -0.51 4.01 4.57 2a2vA12 GLY 8 HA3 0.09 0.16 0.64 -0.51 4.01 4.39 2a2vA12 CYS 9 H 0.06 0.31 -0.20 -0.55 8.50 8.13 2a2vA12 CYS 9 HA 0.03 0.15 0.50 -0.75 4.58 4.50 2a2vA12 CYS 9 HB2 0.01 -0.04 -0.02 -0.04 2.97 2.89 2a2vA12 CYS 9 HB3 0.03 0.20 -0.29 -0.04 2.97 2.87 2a2vA12 SER 10 H 0.00 0.04 0.10 -0.55 8.46 8.05 2a2vA12 SER 10 HA -0.02 0.30 0.80 -0.75 4.49 4.81 2a2vA12 SER 10 HB2 -0.01 0.07 0.02 -0.04 3.95 3.99 2a2vA12 SER 10 HB3 0.00 0.02 -0.09 -0.04 3.93 3.82 2a2vA12 VAL 11 H -0.00 0.00 0.10 -0.55 8.24 7.79 2a2vA12 VAL 11 HA -0.01 0.14 0.54 -0.75 4.13 4.04 2a2vA12 VAL 11 HB -0.01 -0.01 0.02 -0.04 2.12 2.08 2a2vA12 VAL 11 HG13 -0.01 0.03 0.00 -0.04 0.97 0.96 2a2vA12 VAL 11 HG23 -0.00 -0.02 -0.13 -0.04 0.95 0.76 2a2vA12 ASP 12 H -0.02 0.20 0.15 -0.55 8.40 8.18 2a2vA12 ASP 12 HA -0.03 -0.10 0.41 -0.75 4.63 4.16 2a2vA12 ASP 12 HB2 -0.03 -0.03 0.16 -0.04 2.71 2.78 2a2vA12 ASP 12 HB3 -0.04 0.04 0.05 -0.04 2.70 2.71 2a2vA12 SER 13 H -0.02 0.04 -0.35 -0.55 8.46 7.59 2a2vA12 SER 13 HA -0.02 0.19 0.60 -0.75 4.49 4.51 2a2vA12 SER 13 HB2 -0.01 0.06 0.16 -0.04 3.95 4.11 2a2vA12 SER 13 HB3 -0.02 -0.02 0.05 -0.04 3.93 3.90 2a2vA12 ASP 14 H -0.01 0.29 -0.50 -0.55 8.40 7.64 2a2vA12 ASP 14 HA 0.01 0.19 0.82 -0.75 4.63 4.89 2a2vA12 ASP 14 HB2 0.00 0.11 -0.05 -0.04 2.71 2.72 2a2vA12 ASP 14 HB3 0.01 -0.06 -0.11 -0.04 2.70 2.50 2a2vA12 CYS 15 H 0.00 0.10 0.03 -0.55 8.50 8.09 2a2vA12 CYS 15 HA 0.04 -0.01 0.86 -0.75 4.58 4.71 2a2vA12 CYS 15 HB2 0.01 0.21 -0.14 -0.04 2.97 3.00 2a2vA12 CYS 15 HB3 0.05 0.07 -0.09 -0.04 2.97 2.97 2a2vA12 CYS 16 H 0.06 0.52 0.11 -0.55 8.50 8.65 2a2vA12 CYS 16 HA 0.03 0.08 0.48 -0.75 4.58 4.41 2a2vA12 CYS 16 HB2 0.09 0.20 0.00 -0.04 2.97 3.23 2a2vA12 CYS 16 HB3 0.13 0.06 0.04 -0.04 2.97 3.16 2a2vA12 ALA 17 H 0.04 0.07 0.11 -0.55 8.40 8.07 2a2vA12 ALA 17 HA -0.03 0.06 0.40 -0.75 4.34 4.01 2a2vA12 ALA 17 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 2a2vA12 HIS 18 H -0.13 0.14 0.14 -0.55 8.41 8.02 2a2vA12 HIS 18 HA -0.59 0.05 0.27 -0.75 4.63 3.61 2a2vA12 HIS 18 HB2 -1.54 0.26 -0.37 -0.04 3.26 1.57 2a2vA12 HIS 18 HB3 -2.61 -0.12 0.14 -0.04 3.20 0.57 2a2vA12 HIS 18 HD2 -0.23 -0.09 -0.05 -0.04 6.97 6.55 2a2vA12 HIS 18 HE1 -0.07 0.03 0.01 -0.04 7.75 7.67 2a2vA12 LEU 19 H -0.21 0.24 -0.28 -0.55 8.37 7.57 2a2vA12 LEU 19 HA -0.12 0.11 0.56 -0.75 4.35 4.14 2a2vA12 LEU 19 HB2 -0.01 0.36 -0.25 -0.04 1.64 1.70 2a2vA12 LEU 19 HB3 0.03 -0.13 -0.27 -0.04 1.64 1.23 2a2vA12 LEU 19 HG 0.20 0.19 -0.45 -0.04 1.64 1.53 2a2vA12 LEU 19 HD13 0.36 0.03 -0.19 -0.04 0.93 1.09 2a2vA12 LEU 19 HD23 0.17 -0.05 -0.49 -0.04 0.89 0.48 2a2vA12 GLY 20 H -0.05 0.30 0.10 -0.55 8.43 8.23 2a2vA12 GLY 20 HA2 -0.05 0.28 0.97 -0.51 4.01 4.70 2a2vA12 GLY 20 HA3 -0.06 0.06 0.28 -0.51 4.01 3.78 2a2vA12 CYS 21 H -0.03 0.19 0.09 -0.55 8.50 8.20 2a2vA12 CYS 21 HA -0.02 0.01 0.11 -0.75 4.58 3.92 2a2vA12 CYS 21 HB2 -0.03 -0.05 -0.54 -0.04 2.97 2.31 2a2vA12 CYS 21 HB3 -0.04 0.16 -0.61 -0.04 2.97 2.44 2a2vA12 LYS 22 H -0.20 0.49 0.22 -0.55 8.42 8.38 2a2vA12 LYS 22 HA -0.10 0.11 0.51 -0.75 4.32 4.07 2a2vA12 LYS 22 HB2 -0.79 -0.03 0.22 -0.04 1.87 1.23 2a2vA12 LYS 22 HB3 -0.38 -0.23 -0.05 -0.04 1.79 1.09 2a2vA12 LYS 22 HG2 -0.06 0.09 -0.01 -0.04 1.46 1.44 2a2vA12 LYS 22 HG3 -0.12 -0.02 0.00 -0.04 1.46 1.28 2a2vA12 LYS 22 HD2 -0.05 -0.12 0.03 -0.04 1.69 1.51 2a2vA12 LYS 22 HD3 -0.03 0.08 0.06 -0.04 1.68 1.74 2a2vA12 LYS 22 HE2 0.16 -0.01 -0.00 -0.04 2.99 3.10 2a2vA12 LYS 22 HE3 0.07 -0.01 0.01 -0.04 2.99 3.03 2a2vA12 PRO 23 HA -0.05 0.17 0.38 -0.51 4.44 4.43 2a2vA12 PRO 23 HB2 -0.03 0.03 -0.01 -0.04 2.28 2.24 2a2vA12 PRO 23 HB3 -0.03 0.03 0.09 -0.04 2.02 2.07 2a2vA12 PRO 23 HG2 -0.03 -0.03 0.11 -0.04 2.03 2.04 2a2vA12 PRO 23 HG3 -0.02 0.05 0.09 -0.04 2.03 2.10 2a2vA12 PRO 23 HD2 -0.05 -0.00 0.23 -0.04 3.68 3.82 2a2vA12 PRO 23 HD3 -0.05 0.31 0.26 -0.04 3.65 4.13 2a2vA12 THR 24 H -0.05 0.03 -0.08 -0.55 8.28 7.63 2a2vA12 THR 24 HA -0.02 0.06 0.40 -0.75 4.39 4.08 2a2vA12 THR 24 HB -0.02 -0.12 0.08 -0.04 4.32 4.22 2a2vA12 THR 24 HG23 0.02 0.01 -0.04 -0.04 1.22 1.16 2a2vA12 LEU 25 H -0.14 -0.10 -0.27 -0.55 8.37 7.32 2a2vA12 LEU 25 HA 0.00 0.20 0.70 -0.75 4.35 4.50 2a2vA12 LEU 25 HB2 -0.25 -0.06 0.10 -0.04 1.64 1.40 2a2vA12 LEU 25 HB3 0.13 -0.11 0.15 -0.04 1.64 1.77 2a2vA12 LEU 25 HG 0.27 0.00 -0.01 -0.04 1.64 1.86 2a2vA12 LEU 25 HD13 0.07 0.05 -0.05 -0.04 0.93 0.96 2a2vA12 LEU 25 HD23 0.07 -0.01 -0.18 -0.04 0.89 0.74 2a2vA12 LYS 26 H -0.17 0.01 0.03 -0.55 8.42 7.73 2a2vA12 LYS 26 HA -0.09 0.34 0.55 -0.75 4.32 4.37 2a2vA12 LYS 26 HB2 0.03 -0.08 -0.39 -0.04 1.87 1.39 2a2vA12 LYS 26 HB3 0.06 -0.08 0.19 -0.04 1.79 1.91 2a2vA12 LYS 26 HG2 -0.02 0.20 0.23 -0.04 1.46 1.83 2a2vA12 LYS 26 HG3 0.01 -0.03 -0.03 -0.04 1.46 1.36 2a2vA12 LYS 26 HD2 0.03 -0.11 -0.05 -0.04 1.69 1.52 2a2vA12 LYS 26 HD3 0.01 -0.03 -0.29 -0.04 1.68 1.33 2a2vA12 LYS 26 HE2 0.01 0.03 -0.04 -0.04 2.99 2.96 2a2vA12 LYS 26 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 2a2vA12 TYR 27 H -0.52 0.21 0.20 -0.55 8.29 7.63 2a2vA12 TYR 27 HA 0.07 0.00 0.61 -0.75 4.56 4.49 2a2vA12 TYR 27 HB2 0.19 -0.10 -0.08 -0.04 3.06 3.03 2a2vA12 TYR 27 HB3 0.12 0.23 -0.31 -0.04 2.98 2.97 2a2vA12 TYR 27 HD2 0.13 0.14 -0.34 -0.04 7.15 7.03 2a2vA12 TYR 27 HE2 0.15 0.03 -0.04 -0.04 6.85 6.96 2a2vA12 CYS 28 H 0.22 -0.04 0.09 -0.55 8.50 8.23 2a2vA12 CYS 28 HA 0.06 0.17 0.13 -0.75 4.58 4.18 2a2vA12 CYS 28 HB2 0.09 0.20 -0.10 -0.04 2.97 3.12 2a2vA12 CYS 28 HB3 0.07 0.01 -0.29 -0.04 2.97 2.71 2a2vA12 ALA 29 H 0.04 0.41 0.16 -0.55 8.40 8.46 2a2vA12 ALA 29 HA -0.02 0.09 0.94 -0.75 4.34 4.60 2a2vA12 ALA 29 HB3 0.11 0.02 0.06 -0.04 1.41 1.56 2a2vA12 TRP 30 H 0.07 0.09 0.11 -0.55 7.97 7.69 2a2vA12 TRP 30 HA -0.06 0.45 0.65 -0.75 4.62 4.90 2a2vA12 TRP 30 HB2 -0.11 -0.06 0.14 -0.04 3.23 3.16 2a2vA12 TRP 30 HB3 -0.11 -0.03 0.18 -0.04 3.23 3.23 2a2vA12 TRP 30 HD1 -0.06 -0.13 -0.22 -0.04 7.22 6.77 2a2vA12 TRP 30 HE1 0.03 0.02 -0.00 -0.04 10.20 10.20 2a2vA12 TRP 30 HE3 -0.03 -0.12 -0.07 -0.04 7.59 7.33 2a2vA12 TRP 30 HZ2 -0.14 -0.01 -0.02 -0.04 7.44 7.24 2a2vA12 TRP 30 HZ3 -0.02 -0.01 -0.06 -0.04 7.13 7.00 2a2vA12 TRP 30 HH2 -0.15 -0.03 -0.06 -0.04 7.19 6.91 2a2vA12 ASP 31 H -0.65 0.40 0.13 -0.55 8.40 7.74 2a2vA12 ASP 31 HA -0.38 0.13 0.88 -0.75 4.63 4.50 2a2vA12 ASP 31 HB2 -0.25 0.08 -0.02 -0.04 2.71 2.47 2a2vA12 ASP 31 HB3 -0.37 -0.00 0.23 -0.04 2.70 2.51 2a2vA12 GLY 32 H 0.03 0.20 -0.16 -0.55 8.43 7.95 2a2vA12 GLY 32 HA2 -0.15 0.23 0.83 -0.51 4.01 4.42 2a2vA12 GLY 32 HA3 0.30 0.01 0.34 -0.51 4.01 4.15 2a2vA12 THR 33 H -0.34 0.03 -0.30 -0.55 8.28 7.13 2a2vA12 THR 33 HA 0.06 0.21 0.85 -0.75 4.39 4.75 2a2vA12 THR 33 HB -0.01 -0.05 0.05 -0.04 4.32 4.26 2a2vA12 THR 33 HG23 0.22 0.01 -0.09 -0.04 1.22 1.32 2a2vA12 PHE 34 H -0.87 0.01 -0.02 -0.55 8.34 6.91 2a2vA12 PHE 34 HA 0.01 0.27 0.65 -0.75 4.62 4.80 2a2vA12 PHE 34 HB2 0.01 0.04 0.04 -0.04 3.15 3.20 2a2vA12 PHE 34 HB3 0.02 0.06 -0.16 -0.04 3.06 2.94 2a2vA12 PHE 34 HD2 0.02 0.02 -0.04 -0.04 7.28 7.25 2a2vA12 PHE 34 HE2 0.04 0.03 0.01 -0.04 7.38 7.41 2a2vA12 PHE 34 HZ 0.05 0.04 0.01 -0.04 7.32 7.37