============================================================================= 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 -1.477 0.893 -8.064 -99.200 -91.000 HIS 18 0.900 -4.052 8.238 5.035 -99.200 -91.000 TYR 27 0.840 -2.306 -3.496 -5.181 -99.200 -91.000 TRP 30 1.040 -3.361 7.662 -0.319 -99.200 -91.000 TRP6 30 1.020 -1.312 8.338 0.721 -99.200 -91.000 PHE 34 1.000 -8.553 6.744 -4.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2vA4 GLU 1 HA 0.03 -0.07 0.12 -0.75 4.29 3.62 2a2vA4 GLU 1 HB2 0.04 0.05 -0.02 -0.04 2.09 2.11 2a2vA4 GLU 1 HB3 0.04 -0.14 0.09 -0.04 1.99 1.93 2a2vA4 GLU 1 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 2a2vA4 GLU 1 HG3 0.03 -0.01 0.02 -0.04 2.34 2.33 2a2vA4 CYS 2 H 0.05 -0.01 0.02 -0.55 8.50 8.02 2a2vA4 CYS 2 HA 0.04 0.08 0.25 -0.75 4.58 4.20 2a2vA4 CYS 2 HB2 0.05 -0.01 -0.25 -0.04 2.97 2.72 2a2vA4 CYS 2 HB3 0.05 -0.00 0.04 -0.04 2.97 3.02 2a2vA4 ARG 3 H 0.05 0.08 0.09 -0.55 8.46 8.13 2a2vA4 ARG 3 HA 0.07 0.13 0.49 -0.75 4.34 4.27 2a2vA4 ARG 3 HB2 0.04 0.27 0.32 -0.04 1.90 2.49 2a2vA4 ARG 3 HB3 0.06 -0.24 0.20 -0.04 1.80 1.78 2a2vA4 ARG 3 HG2 0.05 0.17 -0.09 -0.04 1.67 1.75 2a2vA4 ARG 3 HG3 0.08 -0.07 -0.04 -0.04 1.67 1.60 2a2vA4 ARG 3 HD2 0.06 0.18 -0.03 -0.04 3.22 3.39 2a2vA4 ARG 3 HD3 0.06 -0.07 0.09 -0.04 3.22 3.27 2a2vA4 LYS 4 H 0.10 0.18 0.13 -0.55 8.42 8.28 2a2vA4 LYS 4 HA 0.22 0.06 0.56 -0.75 4.32 4.41 2a2vA4 LYS 4 HB2 0.09 0.08 0.08 -0.04 1.87 2.08 2a2vA4 LYS 4 HB3 0.09 -0.08 0.14 -0.04 1.79 1.89 2a2vA4 LYS 4 HG2 0.05 -0.02 0.01 -0.04 1.46 1.46 2a2vA4 LYS 4 HG3 0.12 -0.03 -0.11 -0.04 1.46 1.41 2a2vA4 LYS 4 HD2 0.08 0.29 -0.04 -0.04 1.69 1.98 2a2vA4 LYS 4 HD3 0.06 0.01 0.02 -0.04 1.68 1.72 2a2vA4 LYS 4 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.91 2a2vA4 LYS 4 HE3 0.05 -0.04 -0.05 -0.04 2.99 2.92 2a2vA4 MET 5 H 0.17 0.10 0.09 -0.55 8.47 8.29 2a2vA4 MET 5 HA 0.24 -0.01 0.38 -0.75 4.52 4.38 2a2vA4 MET 5 HB2 0.18 -0.02 0.16 -0.04 2.15 2.42 2a2vA4 MET 5 HB3 0.33 0.09 0.03 -0.04 2.03 2.43 2a2vA4 MET 5 HG2 0.36 0.04 0.14 -0.04 2.63 3.13 2a2vA4 MET 5 HG3 0.41 -0.15 0.12 -0.04 2.56 2.90 2a2vA4 MET 5 HE3 0.52 -0.03 0.08 -0.04 2.10 2.63 2a2vA4 PHE 6 H 0.00 0.28 0.24 -0.55 8.34 8.31 2a2vA4 PHE 6 HA 0.19 -0.04 0.36 -0.75 4.62 4.38 2a2vA4 PHE 6 HB2 0.06 0.18 -0.30 -0.04 3.15 3.04 2a2vA4 PHE 6 HB3 0.02 0.02 0.20 -0.04 3.06 3.27 2a2vA4 PHE 6 HD2 -0.01 -0.04 -0.09 -0.04 7.28 7.10 2a2vA4 PHE 6 HE2 -0.06 -0.00 0.01 -0.04 7.38 7.28 2a2vA4 PHE 6 HZ 0.05 0.01 0.00 -0.04 7.32 7.34 2a2vA4 GLY 7 H 0.14 0.00 -0.10 -0.55 8.43 7.93 2a2vA4 GLY 7 HA2 0.11 0.21 0.80 -0.51 4.01 4.62 2a2vA4 GLY 7 HA3 0.10 -0.01 0.24 -0.51 4.01 3.82 2a2vA4 GLY 8 H 0.12 -0.28 0.06 -0.55 8.43 7.79 2a2vA4 GLY 8 HA2 0.10 0.22 0.62 -0.51 4.01 4.44 2a2vA4 GLY 8 HA3 0.07 0.22 0.77 -0.51 4.01 4.56 2a2vA4 CYS 9 H 0.04 0.35 -0.09 -0.55 8.50 8.25 2a2vA4 CYS 9 HA 0.01 0.24 0.65 -0.75 4.58 4.73 2a2vA4 CYS 9 HB2 -0.02 -0.04 -0.05 -0.04 2.97 2.82 2a2vA4 CYS 9 HB3 -0.00 0.07 -0.36 -0.04 2.97 2.64 2a2vA4 SER 10 H -0.01 0.04 0.10 -0.55 8.46 8.04 2a2vA4 SER 10 HA -0.01 0.26 0.82 -0.75 4.49 4.81 2a2vA4 SER 10 HB2 -0.01 0.02 -0.02 -0.04 3.95 3.90 2a2vA4 SER 10 HB3 0.00 0.09 -0.13 -0.04 3.93 3.85 2a2vA4 VAL 11 H -0.02 0.04 0.12 -0.55 8.24 7.83 2a2vA4 VAL 11 HA -0.03 0.29 0.82 -0.75 4.13 4.45 2a2vA4 VAL 11 HB -0.02 0.00 -0.06 -0.04 2.12 2.00 2a2vA4 VAL 11 HG13 -0.03 -0.02 0.07 -0.04 0.97 0.95 2a2vA4 VAL 11 HG23 -0.02 0.06 -0.18 -0.04 0.95 0.77 2a2vA4 ASP 12 H -0.04 0.22 0.12 -0.55 8.40 8.15 2a2vA4 ASP 12 HA -0.07 -0.03 0.44 -0.75 4.63 4.22 2a2vA4 ASP 12 HB2 -0.06 0.05 0.15 -0.04 2.71 2.81 2a2vA4 ASP 12 HB3 -0.05 -0.01 0.12 -0.04 2.70 2.72 2a2vA4 SER 13 H -0.04 0.03 -0.31 -0.55 8.46 7.60 2a2vA4 SER 13 HA -0.04 0.19 0.60 -0.75 4.49 4.49 2a2vA4 SER 13 HB2 -0.02 -0.04 0.09 -0.04 3.95 3.93 2a2vA4 SER 13 HB3 -0.02 0.06 0.19 -0.04 3.93 4.11 2a2vA4 ASP 14 H -0.03 0.35 -0.61 -0.55 8.40 7.56 2a2vA4 ASP 14 HA -0.01 0.22 0.85 -0.75 4.63 4.95 2a2vA4 ASP 14 HB2 -0.02 0.14 0.04 -0.04 2.71 2.83 2a2vA4 ASP 14 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.73 2a2vA4 CYS 15 H -0.02 0.20 0.05 -0.55 8.50 8.18 2a2vA4 CYS 15 HA 0.03 0.04 0.88 -0.75 4.58 4.78 2a2vA4 CYS 15 HB2 -0.03 0.21 0.05 -0.04 2.97 3.15 2a2vA4 CYS 15 HB3 0.03 -0.05 0.13 -0.04 2.97 3.04 2a2vA4 CYS 16 H 0.07 0.34 0.17 -0.55 8.50 8.52 2a2vA4 CYS 16 HA 0.04 0.10 0.43 -0.75 4.58 4.39 2a2vA4 CYS 16 HB2 0.18 0.19 0.08 -0.04 2.97 3.38 2a2vA4 CYS 16 HB3 0.08 -0.04 -0.08 -0.04 2.97 2.88 2a2vA4 ALA 17 H 0.00 0.14 0.09 -0.55 8.40 8.09 2a2vA4 ALA 17 HA -0.11 0.15 0.45 -0.75 4.34 4.08 2a2vA4 ALA 17 HB3 -0.04 0.01 0.18 -0.04 1.41 1.52 2a2vA4 HIS 18 H -0.20 0.56 -0.03 -0.55 8.41 8.19 2a2vA4 HIS 18 HA -0.41 0.10 0.31 -0.75 4.63 3.87 2a2vA4 HIS 18 HB2 -0.83 -0.06 -0.77 -0.04 3.26 1.55 2a2vA4 HIS 18 HB3 -1.90 -0.14 -0.21 -0.04 3.20 0.91 2a2vA4 HIS 18 HD2 -0.67 -0.12 -0.24 -0.04 6.97 5.89 2a2vA4 HIS 18 HE1 -0.07 0.00 0.03 -0.04 7.75 7.67 2a2vA4 LEU 19 H -0.21 0.16 -0.02 -0.55 8.37 7.75 2a2vA4 LEU 19 HA -0.15 0.12 0.36 -0.75 4.35 3.93 2a2vA4 LEU 19 HB2 -0.02 -0.00 0.09 -0.04 1.64 1.66 2a2vA4 LEU 19 HB3 -0.01 -0.04 -0.23 -0.04 1.64 1.32 2a2vA4 LEU 19 HG 0.16 -0.06 -0.29 -0.04 1.64 1.41 2a2vA4 LEU 19 HD13 0.33 0.00 -0.05 -0.04 0.93 1.17 2a2vA4 LEU 19 HD23 0.23 0.01 -0.49 -0.04 0.89 0.59 2a2vA4 GLY 20 H -0.13 0.40 0.17 -0.55 8.43 8.32 2a2vA4 GLY 20 HA2 -0.12 0.16 0.85 -0.51 4.01 4.40 2a2vA4 GLY 20 HA3 -0.14 0.09 0.31 -0.51 4.01 3.77 2a2vA4 CYS 21 H -0.11 0.14 0.03 -0.55 8.50 8.01 2a2vA4 CYS 21 HA -0.19 0.00 0.13 -0.75 4.58 3.77 2a2vA4 CYS 21 HB2 -0.08 0.08 -0.27 -0.04 2.97 2.66 2a2vA4 CYS 21 HB3 -0.08 0.00 -0.44 -0.04 2.97 2.41 2a2vA4 LYS 22 H -0.27 0.15 -0.00 -0.55 8.42 7.74 2a2vA4 LYS 22 HA -0.15 0.16 0.64 -0.75 4.32 4.22 2a2vA4 LYS 22 HB2 -0.29 -0.20 0.05 -0.04 1.87 1.39 2a2vA4 LYS 22 HB3 -0.11 -0.15 -0.02 -0.04 1.79 1.46 2a2vA4 LYS 22 HG2 -0.44 0.08 -0.16 -0.04 1.46 0.90 2a2vA4 LYS 22 HG3 -1.37 0.05 0.03 -0.04 1.46 0.12 2a2vA4 LYS 22 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.56 2a2vA4 LYS 22 HD3 -0.11 0.01 0.00 -0.04 1.68 1.54 2a2vA4 LYS 22 HE2 -0.31 -0.00 -0.05 -0.04 2.99 2.58 2a2vA4 LYS 22 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.95 2a2vA4 PRO 23 HA -0.03 0.16 0.40 -0.51 4.44 4.46 2a2vA4 PRO 23 HB2 -0.02 0.05 0.01 -0.04 2.28 2.28 2a2vA4 PRO 23 HB3 -0.03 0.03 0.08 -0.04 2.02 2.06 2a2vA4 PRO 23 HG2 -0.02 -0.07 0.15 -0.04 2.03 2.05 2a2vA4 PRO 23 HG3 -0.03 0.07 0.09 -0.04 2.03 2.11 2a2vA4 PRO 23 HD2 -0.06 0.03 0.23 -0.04 3.68 3.83 2a2vA4 PRO 23 HD3 -0.07 0.28 0.21 -0.04 3.65 4.02 2a2vA4 THR 24 H -0.01 0.05 0.02 -0.55 8.28 7.79 2a2vA4 THR 24 HA 0.01 0.08 0.44 -0.75 4.39 4.17 2a2vA4 THR 24 HB 0.03 0.02 0.00 -0.04 4.32 4.34 2a2vA4 THR 24 HG23 0.01 -0.00 0.04 -0.04 1.22 1.23 2a2vA4 LEU 25 H 0.02 -0.13 -0.35 -0.55 8.37 7.37 2a2vA4 LEU 25 HA 0.09 0.18 0.61 -0.75 4.35 4.47 2a2vA4 LEU 25 HB2 0.16 -0.04 0.05 -0.04 1.64 1.76 2a2vA4 LEU 25 HB3 0.38 -0.15 0.15 -0.04 1.64 1.99 2a2vA4 LEU 25 HG 0.11 0.02 -0.24 -0.04 1.64 1.49 2a2vA4 LEU 25 HD13 0.19 -0.00 -0.02 -0.04 0.93 1.05 2a2vA4 LEU 25 HD23 0.12 0.01 -0.01 -0.04 0.89 0.97 2a2vA4 LYS 26 H 0.27 0.05 0.04 -0.55 8.42 8.23 2a2vA4 LYS 26 HA 0.03 0.32 0.67 -0.75 4.32 4.59 2a2vA4 LYS 26 HB2 0.08 -0.08 -0.05 -0.04 1.87 1.78 2a2vA4 LYS 26 HB3 0.07 -0.04 0.27 -0.04 1.79 2.04 2a2vA4 LYS 26 HG2 0.03 0.25 0.19 -0.04 1.46 1.89 2a2vA4 LYS 26 HG3 0.04 -0.02 -0.12 -0.04 1.46 1.31 2a2vA4 LYS 26 HD2 0.03 -0.08 0.05 -0.04 1.69 1.65 2a2vA4 LYS 26 HD3 0.03 0.11 0.13 -0.04 1.68 1.91 2a2vA4 LYS 26 HE2 0.01 -0.06 0.03 -0.04 2.99 2.94 2a2vA4 LYS 26 HE3 0.01 0.08 0.06 -0.04 2.99 3.10 2a2vA4 TYR 27 H -0.08 0.22 0.11 -0.55 8.29 7.99 2a2vA4 TYR 27 HA -0.03 -0.03 0.77 -0.75 4.56 4.52 2a2vA4 TYR 27 HB2 -0.11 -0.07 0.10 -0.04 3.06 2.95 2a2vA4 TYR 27 HB3 -0.03 0.10 -0.27 -0.04 2.98 2.74 2a2vA4 TYR 27 HD2 -0.33 -0.10 -0.05 -0.04 7.15 6.63 2a2vA4 TYR 27 HE2 -0.26 -0.00 -0.05 -0.04 6.85 6.50 2a2vA4 CYS 28 H 0.00 0.00 0.07 -0.55 8.50 8.03 2a2vA4 CYS 28 HA -0.23 0.30 0.27 -0.75 4.58 4.17 2a2vA4 CYS 28 HB2 0.01 -0.00 -0.05 -0.04 2.97 2.88 2a2vA4 CYS 28 HB3 -0.01 -0.05 -0.31 -0.04 2.97 2.57 2a2vA4 ALA 29 H -0.19 0.56 0.18 -0.55 8.40 8.41 2a2vA4 ALA 29 HA -0.02 0.10 0.91 -0.75 4.34 4.57 2a2vA4 ALA 29 HB3 -0.13 0.03 0.05 -0.04 1.41 1.33 2a2vA4 TRP 30 H 0.30 0.13 0.08 -0.55 7.97 7.93 2a2vA4 TRP 30 HA -0.01 0.08 0.33 -0.75 4.62 4.27 2a2vA4 TRP 30 HB2 0.07 -0.02 0.06 -0.04 3.23 3.30 2a2vA4 TRP 30 HB3 0.13 0.02 0.16 -0.04 3.23 3.50 2a2vA4 TRP 30 HD1 -0.11 -0.12 -0.31 -0.04 7.22 6.64 2a2vA4 TRP 30 HE1 -0.17 -0.10 0.02 -0.04 10.20 9.91 2a2vA4 TRP 30 HE3 0.04 -0.03 -0.11 -0.04 7.59 7.45 2a2vA4 TRP 30 HZ2 -0.27 0.04 -0.05 -0.04 7.44 7.12 2a2vA4 TRP 30 HZ3 0.02 0.02 -0.09 -0.04 7.13 7.05 2a2vA4 TRP 30 HH2 -0.04 0.04 -0.07 -0.04 7.19 7.08 2a2vA4 ASP 31 H -0.40 0.42 0.14 -0.55 8.40 8.02 2a2vA4 ASP 31 HA -0.51 0.05 0.80 -0.75 4.63 4.21 2a2vA4 ASP 31 HB2 -0.18 0.09 -0.06 -0.04 2.71 2.52 2a2vA4 ASP 31 HB3 -0.18 0.04 0.25 -0.04 2.70 2.77 2a2vA4 GLY 32 H 0.01 0.00 -0.08 -0.55 8.43 7.82 2a2vA4 GLY 32 HA2 0.18 0.30 0.93 -0.51 4.01 4.91 2a2vA4 GLY 32 HA3 -0.18 0.01 0.30 -0.51 4.01 3.63 2a2vA4 THR 33 H 0.31 -0.01 0.11 -0.55 8.28 8.14 2a2vA4 THR 33 HA 0.14 0.17 0.53 -0.75 4.39 4.48 2a2vA4 THR 33 HB 0.39 -0.06 0.08 -0.04 4.32 4.69 2a2vA4 THR 33 HG23 0.14 0.02 -0.01 -0.04 1.22 1.33 2a2vA4 PHE 34 H 0.04 -0.10 -0.15 -0.55 8.34 7.58 2a2vA4 PHE 34 HA 0.07 0.28 0.60 -0.75 4.62 4.81 2a2vA4 PHE 34 HB2 0.07 0.05 0.02 -0.04 3.15 3.24 2a2vA4 PHE 34 HB3 0.07 0.01 -0.22 -0.04 3.06 2.88 2a2vA4 PHE 34 HD2 0.11 -0.04 0.00 -0.04 7.28 7.31 2a2vA4 PHE 34 HE2 0.14 -0.03 0.02 -0.04 7.38 7.46 2a2vA4 PHE 34 HZ 0.20 -0.03 0.06 -0.04 7.32 7.51