============================================================================= 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 -0.752 1.447 -8.200 -99.200 -91.000 HIS 18 0.900 -3.194 9.202 4.932 -99.200 -91.000 TYR 27 0.840 -1.762 -2.635 -4.763 -99.200 -91.000 TRP 30 1.040 -4.002 7.365 -1.060 -99.200 -91.000 TRP6 30 1.020 -2.115 8.420 -0.028 -99.200 -91.000 PHE 34 1.000 -7.075 7.998 -4.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2vA11 GLU 1 HA 0.01 -0.12 0.18 -0.75 4.29 3.61 2a2vA11 GLU 1 HB2 0.02 -0.01 0.03 -0.04 2.09 2.09 2a2vA11 GLU 1 HB3 0.02 0.10 -0.08 -0.04 1.99 1.99 2a2vA11 GLU 1 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 2a2vA11 GLU 1 HG3 0.02 -0.00 0.01 -0.04 2.34 2.33 2a2vA11 CYS 2 H 0.01 -0.01 0.03 -0.55 8.50 7.99 2a2vA11 CYS 2 HA 0.00 0.09 0.27 -0.75 4.58 4.19 2a2vA11 CYS 2 HB2 -0.01 0.01 -0.21 -0.04 2.97 2.72 2a2vA11 CYS 2 HB3 -0.01 0.01 0.02 -0.04 2.97 2.96 2a2vA11 ARG 3 H 0.01 0.08 -0.00 -0.55 8.46 7.99 2a2vA11 ARG 3 HA 0.04 0.15 0.57 -0.75 4.34 4.35 2a2vA11 ARG 3 HB2 0.01 0.18 0.26 -0.04 1.90 2.31 2a2vA11 ARG 3 HB3 0.02 -0.18 0.15 -0.04 1.80 1.75 2a2vA11 ARG 3 HG2 0.05 -0.06 -0.15 -0.04 1.67 1.47 2a2vA11 ARG 3 HG3 0.06 -0.08 0.07 -0.04 1.67 1.68 2a2vA11 ARG 3 HD2 0.03 -0.06 0.01 -0.04 3.22 3.16 2a2vA11 ARG 3 HD3 0.03 0.12 0.08 -0.04 3.22 3.41 2a2vA11 LYS 4 H 0.07 0.20 0.11 -0.55 8.42 8.25 2a2vA11 LYS 4 HA 0.14 0.12 0.68 -0.75 4.32 4.50 2a2vA11 LYS 4 HB2 0.07 0.08 0.05 -0.04 1.87 2.03 2a2vA11 LYS 4 HB3 0.07 0.10 0.05 -0.04 1.79 1.98 2a2vA11 LYS 4 HG2 0.12 -0.10 0.09 -0.04 1.46 1.53 2a2vA11 LYS 4 HG3 0.17 0.01 -0.05 -0.04 1.46 1.55 2a2vA11 LYS 4 HD2 0.06 0.05 -0.03 -0.04 1.69 1.73 2a2vA11 LYS 4 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 2a2vA11 LYS 4 HE2 0.09 -0.03 -0.00 -0.04 2.99 3.01 2a2vA11 LYS 4 HE3 0.09 -0.00 -0.02 -0.04 2.99 3.02 2a2vA11 MET 5 H 0.09 0.09 0.10 -0.55 8.47 8.21 2a2vA11 MET 5 HA -0.09 0.15 0.45 -0.75 4.52 4.27 2a2vA11 MET 5 HB2 -0.07 -0.02 0.20 -0.04 2.15 2.22 2a2vA11 MET 5 HB3 -0.21 0.06 0.03 -0.04 2.03 1.87 2a2vA11 MET 5 HG2 -0.91 0.01 0.13 -0.04 2.63 1.82 2a2vA11 MET 5 HG3 -0.03 -0.11 0.18 -0.04 2.56 2.56 2a2vA11 MET 5 HE3 0.09 0.01 0.06 -0.04 2.10 2.21 2a2vA11 PHE 6 H -0.02 0.22 0.25 -0.55 8.34 8.24 2a2vA11 PHE 6 HA 0.19 -0.07 0.35 -0.75 4.62 4.35 2a2vA11 PHE 6 HB2 0.06 0.25 0.01 -0.04 3.15 3.42 2a2vA11 PHE 6 HB3 0.01 0.00 0.17 -0.04 3.06 3.20 2a2vA11 PHE 6 HD2 -0.13 0.03 -0.04 -0.04 7.28 7.09 2a2vA11 PHE 6 HE2 -0.08 0.00 -0.01 -0.04 7.38 7.25 2a2vA11 PHE 6 HZ 0.07 0.01 0.01 -0.04 7.32 7.36 2a2vA11 GLY 7 H 0.21 -0.09 0.03 -0.55 8.43 8.04 2a2vA11 GLY 7 HA2 0.12 0.21 0.83 -0.51 4.01 4.66 2a2vA11 GLY 7 HA3 0.10 -0.02 0.28 -0.51 4.01 3.86 2a2vA11 GLY 8 H 0.19 -0.35 0.13 -0.55 8.43 7.86 2a2vA11 GLY 8 HA2 0.15 0.28 0.64 -0.51 4.01 4.57 2a2vA11 GLY 8 HA3 0.09 0.20 0.72 -0.51 4.01 4.52 2a2vA11 CYS 9 H 0.08 0.37 -0.13 -0.55 8.50 8.27 2a2vA11 CYS 9 HA 0.02 0.22 0.60 -0.75 4.58 4.66 2a2vA11 CYS 9 HB2 -0.01 -0.05 -0.05 -0.04 2.97 2.83 2a2vA11 CYS 9 HB3 0.01 0.11 -0.43 -0.04 2.97 2.61 2a2vA11 SER 10 H 0.00 0.06 0.07 -0.55 8.46 8.04 2a2vA11 SER 10 HA 0.01 0.26 0.81 -0.75 4.49 4.82 2a2vA11 SER 10 HB2 0.01 0.07 -0.14 -0.04 3.95 3.85 2a2vA11 SER 10 HB3 0.00 -0.07 0.07 -0.04 3.93 3.89 2a2vA11 VAL 11 H -0.01 0.05 0.09 -0.55 8.24 7.82 2a2vA11 VAL 11 HA -0.02 0.27 0.81 -0.75 4.13 4.44 2a2vA11 VAL 11 HB -0.02 -0.06 0.05 -0.04 2.12 2.06 2a2vA11 VAL 11 HG13 -0.01 0.03 -0.13 -0.04 0.97 0.82 2a2vA11 VAL 11 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.73 2a2vA11 ASP 12 H -0.03 0.21 0.10 -0.55 8.40 8.13 2a2vA11 ASP 12 HA -0.06 -0.07 0.41 -0.75 4.63 4.16 2a2vA11 ASP 12 HB2 -0.04 -0.02 0.17 -0.04 2.71 2.79 2a2vA11 ASP 12 HB3 -0.05 0.05 0.01 -0.04 2.70 2.67 2a2vA11 SER 13 H -0.03 0.04 -0.36 -0.55 8.46 7.56 2a2vA11 SER 13 HA -0.05 0.16 0.60 -0.75 4.49 4.45 2a2vA11 SER 13 HB2 -0.03 -0.04 0.12 -0.04 3.95 3.96 2a2vA11 SER 13 HB3 -0.03 0.05 0.19 -0.04 3.93 4.10 2a2vA11 ASP 14 H -0.04 0.42 -0.35 -0.55 8.40 7.88 2a2vA11 ASP 14 HA -0.02 0.18 0.74 -0.75 4.63 4.78 2a2vA11 ASP 14 HB2 -0.02 0.01 -0.19 -0.04 2.71 2.48 2a2vA11 ASP 14 HB3 -0.02 -0.06 0.06 -0.04 2.70 2.65 2a2vA11 CYS 15 H -0.05 0.19 0.12 -0.55 8.50 8.21 2a2vA11 CYS 15 HA -0.01 0.07 0.85 -0.75 4.58 4.73 2a2vA11 CYS 15 HB2 -0.08 0.21 -0.10 -0.04 2.97 2.97 2a2vA11 CYS 15 HB3 -0.04 0.03 -0.01 -0.04 2.97 2.92 2a2vA11 CYS 16 H -0.01 0.66 0.18 -0.55 8.50 8.78 2a2vA11 CYS 16 HA -0.05 0.06 0.50 -0.75 4.58 4.33 2a2vA11 CYS 16 HB2 0.04 0.16 -0.15 -0.04 2.97 2.98 2a2vA11 CYS 16 HB3 0.03 0.09 -0.03 -0.04 2.97 3.02 2a2vA11 ALA 17 H -0.17 0.07 0.11 -0.55 8.40 7.87 2a2vA11 ALA 17 HA -0.34 0.07 0.43 -0.75 4.34 3.75 2a2vA11 ALA 17 HB3 -0.61 0.01 0.09 -0.04 1.41 0.86 2a2vA11 HIS 18 H -0.40 0.15 0.13 -0.55 8.41 7.75 2a2vA11 HIS 18 HA -0.51 0.09 0.20 -0.75 4.63 3.66 2a2vA11 HIS 18 HB2 -2.01 0.21 0.09 -0.04 3.26 1.52 2a2vA11 HIS 18 HB3 -1.29 -0.15 0.11 -0.04 3.20 1.83 2a2vA11 HIS 18 HD2 -0.27 0.07 0.02 -0.04 6.97 6.74 2a2vA11 HIS 18 HE1 -0.02 0.03 -0.05 -0.04 7.75 7.66 2a2vA11 LEU 19 H -0.28 0.23 -0.32 -0.55 8.37 7.45 2a2vA11 LEU 19 HA -0.22 0.20 0.55 -0.75 4.35 4.14 2a2vA11 LEU 19 HB2 -0.14 0.34 -0.24 -0.04 1.64 1.57 2a2vA11 LEU 19 HB3 -0.08 -0.11 -0.27 -0.04 1.64 1.13 2a2vA11 LEU 19 HG -0.08 0.13 -0.48 -0.04 1.64 1.18 2a2vA11 LEU 19 HD13 0.15 -0.03 -0.14 -0.04 0.93 0.87 2a2vA11 LEU 19 HD23 0.10 -0.05 -0.52 -0.04 0.89 0.38 2a2vA11 GLY 20 H -0.17 0.49 0.08 -0.55 8.43 8.29 2a2vA11 GLY 20 HA2 -0.12 0.22 0.95 -0.51 4.01 4.55 2a2vA11 GLY 20 HA3 -0.12 0.04 0.26 -0.51 4.01 3.68 2a2vA11 CYS 21 H -0.09 0.21 0.07 -0.55 8.50 8.14 2a2vA11 CYS 21 HA -0.14 0.02 0.11 -0.75 4.58 3.82 2a2vA11 CYS 21 HB2 -0.06 0.10 -0.21 -0.04 2.97 2.76 2a2vA11 CYS 21 HB3 -0.05 -0.12 -0.56 -0.04 2.97 2.20 2a2vA11 LYS 22 H -0.21 0.44 0.20 -0.55 8.42 8.30 2a2vA11 LYS 22 HA -0.07 0.11 0.48 -0.75 4.32 4.09 2a2vA11 LYS 22 HB2 -0.05 -0.18 0.14 -0.04 1.87 1.74 2a2vA11 LYS 22 HB3 0.05 -0.18 -0.02 -0.04 1.79 1.60 2a2vA11 LYS 22 HG2 -0.43 0.14 0.10 -0.04 1.46 1.23 2a2vA11 LYS 22 HG3 -0.11 -0.05 0.02 -0.04 1.46 1.27 2a2vA11 LYS 22 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 2a2vA11 LYS 22 HD3 -0.02 -0.03 0.05 -0.04 1.68 1.64 2a2vA11 LYS 22 HE2 -0.13 0.10 -0.32 -0.04 2.99 2.60 2a2vA11 LYS 22 HE3 -0.12 -0.02 -0.01 -0.04 2.99 2.79 2a2vA11 PRO 23 HA 0.00 0.18 0.36 -0.51 4.44 4.46 2a2vA11 PRO 23 HB2 0.00 0.04 -0.00 -0.04 2.28 2.28 2a2vA11 PRO 23 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 2a2vA11 PRO 23 HG2 0.00 -0.06 0.14 -0.04 2.03 2.07 2a2vA11 PRO 23 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 2a2vA11 PRO 23 HD2 -0.01 0.00 0.23 -0.04 3.68 3.86 2a2vA11 PRO 23 HD3 -0.03 0.32 0.24 -0.04 3.65 4.14 2a2vA11 THR 24 H 0.02 0.04 -0.02 -0.55 8.28 7.77 2a2vA11 THR 24 HA 0.03 0.08 0.42 -0.75 4.39 4.16 2a2vA11 THR 24 HB 0.05 -0.09 0.08 -0.04 4.32 4.31 2a2vA11 THR 24 HG23 0.04 0.00 -0.02 -0.04 1.22 1.20 2a2vA11 LEU 25 H 0.08 -0.13 -0.35 -0.55 8.37 7.42 2a2vA11 LEU 25 HA 0.09 0.17 0.56 -0.75 4.35 4.42 2a2vA11 LEU 25 HB2 0.26 -0.05 0.06 -0.04 1.64 1.88 2a2vA11 LEU 25 HB3 0.30 -0.15 0.15 -0.04 1.64 1.90 2a2vA11 LEU 25 HG 0.11 -0.02 -0.19 -0.04 1.64 1.49 2a2vA11 LEU 25 HD13 0.24 -0.00 -0.01 -0.04 0.93 1.11 2a2vA11 LEU 25 HD23 0.07 0.02 -0.02 -0.04 0.89 0.92 2a2vA11 LYS 26 H 0.28 0.01 0.03 -0.55 8.42 8.19 2a2vA11 LYS 26 HA 0.08 0.31 0.55 -0.75 4.32 4.51 2a2vA11 LYS 26 HB2 0.09 -0.08 -0.23 -0.04 1.87 1.60 2a2vA11 LYS 26 HB3 0.09 -0.07 0.25 -0.04 1.79 2.02 2a2vA11 LYS 26 HG2 0.05 0.14 0.23 -0.04 1.46 1.83 2a2vA11 LYS 26 HG3 0.05 0.03 -0.03 -0.04 1.46 1.46 2a2vA11 LYS 26 HD2 0.05 -0.09 0.11 -0.04 1.69 1.72 2a2vA11 LYS 26 HD3 0.04 0.05 0.11 -0.04 1.68 1.83 2a2vA11 LYS 26 HE2 0.03 -0.00 0.02 -0.04 2.99 3.00 2a2vA11 LYS 26 HE3 0.04 -0.02 0.00 -0.04 2.99 2.96 2a2vA11 TYR 27 H 0.14 0.24 0.14 -0.55 8.29 8.25 2a2vA11 TYR 27 HA 0.05 0.01 0.69 -0.75 4.56 4.56 2a2vA11 TYR 27 HB2 0.14 -0.11 0.13 -0.04 3.06 3.19 2a2vA11 TYR 27 HB3 0.11 0.10 -0.34 -0.04 2.98 2.81 2a2vA11 TYR 27 HD2 0.08 -0.20 0.02 -0.04 7.15 7.01 2a2vA11 TYR 27 HE2 -0.03 0.00 -0.02 -0.04 6.85 6.76 2a2vA11 CYS 28 H 0.07 -0.02 0.07 -0.55 8.50 8.08 2a2vA11 CYS 28 HA -0.23 0.13 0.19 -0.75 4.58 3.92 2a2vA11 CYS 28 HB2 -0.00 0.13 -0.12 -0.04 2.97 2.93 2a2vA11 CYS 28 HB3 -0.07 0.03 -0.31 -0.04 2.97 2.58 2a2vA11 ALA 29 H -0.35 0.64 0.14 -0.55 8.40 8.28 2a2vA11 ALA 29 HA -0.15 0.05 0.71 -0.75 4.34 4.20 2a2vA11 ALA 29 HB3 -0.22 0.02 0.08 -0.04 1.41 1.26 2a2vA11 TRP 30 H 0.10 0.10 0.17 -0.55 7.97 7.79 2a2vA11 TRP 30 HA -0.15 0.35 0.63 -0.75 4.62 4.69 2a2vA11 TRP 30 HB2 -0.14 -0.05 0.15 -0.04 3.23 3.15 2a2vA11 TRP 30 HB3 -0.20 -0.02 0.23 -0.04 3.23 3.20 2a2vA11 TRP 30 HD1 -1.44 0.15 -0.18 -0.04 7.22 5.71 2a2vA11 TRP 30 HE1 -0.39 -0.25 0.09 -0.04 10.20 9.61 2a2vA11 TRP 30 HE3 -0.05 -0.07 -0.03 -0.04 7.59 7.41 2a2vA11 TRP 30 HZ2 0.02 -0.03 0.02 -0.04 7.44 7.41 2a2vA11 TRP 30 HZ3 0.01 -0.01 -0.03 -0.04 7.13 7.06 2a2vA11 TRP 30 HH2 0.15 -0.01 -0.02 -0.04 7.19 7.27 2a2vA11 ASP 31 H -0.61 0.62 0.19 -0.55 8.40 8.05 2a2vA11 ASP 31 HA -0.25 0.39 0.72 -0.75 4.63 4.73 2a2vA11 ASP 31 HB2 -0.21 -0.02 -0.01 -0.04 2.71 2.42 2a2vA11 ASP 31 HB3 -0.16 -0.03 0.14 -0.04 2.70 2.61 2a2vA11 GLY 32 H -0.90 0.09 -0.05 -0.55 8.43 7.03 2a2vA11 GLY 32 HA2 -0.40 0.19 0.82 -0.51 4.01 4.11 2a2vA11 GLY 32 HA3 -0.67 -0.03 0.36 -0.51 4.01 3.16 2a2vA11 THR 33 H 0.15 0.04 0.12 -0.55 8.28 8.04 2a2vA11 THR 33 HA 0.04 0.17 0.62 -0.75 4.39 4.46 2a2vA11 THR 33 HB 0.44 -0.01 0.04 -0.04 4.32 4.75 2a2vA11 THR 33 HG23 0.14 0.01 0.01 -0.04 1.22 1.34 2a2vA11 PHE 34 H -0.21 0.01 -0.12 -0.55 8.34 7.47 2a2vA11 PHE 34 HA 0.07 0.27 0.53 -0.75 4.62 4.73 2a2vA11 PHE 34 HB2 0.07 0.04 0.02 -0.04 3.15 3.25 2a2vA11 PHE 34 HB3 0.08 0.05 -0.25 -0.04 3.06 2.89 2a2vA11 PHE 34 HD2 0.12 0.01 -0.03 -0.04 7.28 7.34 2a2vA11 PHE 34 HE2 -0.10 0.01 0.03 -0.04 7.38 7.27 2a2vA11 PHE 34 HZ -0.35 -0.01 0.03 -0.04 7.32 6.96