============================================================================= 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 -1.023 1.384 -7.910 -99.200 -91.000 HIS 18 0.900 -3.708 8.710 5.850 -99.200 -91.000 TYR 27 0.840 -1.939 -3.287 -4.921 -99.200 -91.000 TRP 30 1.040 -3.339 8.039 -0.780 -99.200 -91.000 TRP6 30 1.020 -1.890 8.812 0.965 -99.200 -91.000 PHE 34 1.000 -10.305 5.455 -3.211 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2vA5 GLU 1 HA 0.01 -0.07 0.11 -0.75 4.29 3.59 2a2vA5 GLU 1 HB2 0.01 0.03 -0.01 -0.04 2.09 2.08 2a2vA5 GLU 1 HB3 0.01 -0.13 0.08 -0.04 1.99 1.92 2a2vA5 GLU 1 HG2 0.01 0.00 0.04 -0.04 2.34 2.35 2a2vA5 GLU 1 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 2a2vA5 CYS 2 H 0.02 -0.01 0.01 -0.55 8.50 7.97 2a2vA5 CYS 2 HA 0.02 0.07 0.24 -0.75 4.58 4.15 2a2vA5 CYS 2 HB2 0.03 0.04 -0.61 -0.04 2.97 2.38 2a2vA5 CYS 2 HB3 0.02 0.00 -0.03 -0.04 2.97 2.91 2a2vA5 ARG 3 H 0.03 0.16 0.03 -0.55 8.46 8.12 2a2vA5 ARG 3 HA 0.04 0.14 0.57 -0.75 4.34 4.33 2a2vA5 ARG 3 HB2 0.03 0.28 0.30 -0.04 1.90 2.47 2a2vA5 ARG 3 HB3 0.04 -0.19 0.07 -0.04 1.80 1.68 2a2vA5 ARG 3 HG2 0.06 -0.12 -0.23 -0.04 1.67 1.33 2a2vA5 ARG 3 HG3 0.05 -0.07 0.08 -0.04 1.67 1.69 2a2vA5 ARG 3 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.18 2a2vA5 ARG 3 HD3 0.03 0.14 0.06 -0.04 3.22 3.42 2a2vA5 LYS 4 H 0.05 0.20 0.10 -0.55 8.42 8.22 2a2vA5 LYS 4 HA 0.10 0.10 0.68 -0.75 4.32 4.44 2a2vA5 LYS 4 HB2 0.02 0.10 0.04 -0.04 1.87 1.99 2a2vA5 LYS 4 HB3 0.00 0.08 0.08 -0.04 1.79 1.92 2a2vA5 LYS 4 HG2 -0.02 -0.09 0.08 -0.04 1.46 1.39 2a2vA5 LYS 4 HG3 0.01 0.04 -0.07 -0.04 1.46 1.40 2a2vA5 LYS 4 HD2 -0.08 0.06 0.02 -0.04 1.69 1.65 2a2vA5 LYS 4 HD3 -0.24 -0.03 0.02 -0.04 1.68 1.39 2a2vA5 LYS 4 HE2 -0.13 -0.01 -0.01 -0.04 2.99 2.81 2a2vA5 LYS 4 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.84 2a2vA5 MET 5 H 0.00 0.11 0.08 -0.55 8.47 8.12 2a2vA5 MET 5 HA -0.17 0.02 0.34 -0.75 4.52 3.96 2a2vA5 MET 5 HB2 -0.03 0.02 0.15 -0.04 2.15 2.25 2a2vA5 MET 5 HB3 -0.31 0.07 0.02 -0.04 2.03 1.77 2a2vA5 MET 5 HG2 0.03 -0.23 0.15 -0.04 2.63 2.55 2a2vA5 MET 5 HG3 0.00 -0.00 0.12 -0.04 2.56 2.64 2a2vA5 MET 5 HE3 -0.08 0.01 0.04 -0.04 2.10 2.02 2a2vA5 PHE 6 H -0.27 0.37 0.27 -0.55 8.34 8.15 2a2vA5 PHE 6 HA 0.18 -0.06 0.35 -0.75 4.62 4.34 2a2vA5 PHE 6 HB2 0.04 0.22 -0.01 -0.04 3.15 3.36 2a2vA5 PHE 6 HB3 -0.01 0.00 0.16 -0.04 3.06 3.17 2a2vA5 PHE 6 HD2 -0.13 0.04 -0.08 -0.04 7.28 7.07 2a2vA5 PHE 6 HE2 -0.03 0.00 -0.01 -0.04 7.38 7.31 2a2vA5 PHE 6 HZ 0.08 0.01 0.01 -0.04 7.32 7.37 2a2vA5 GLY 7 H 0.14 0.09 -0.10 -0.55 8.43 8.02 2a2vA5 GLY 7 HA2 0.10 0.16 0.64 -0.51 4.01 4.40 2a2vA5 GLY 7 HA3 0.08 -0.06 0.28 -0.51 4.01 3.80 2a2vA5 GLY 8 H 0.14 -0.31 0.05 -0.55 8.43 7.77 2a2vA5 GLY 8 HA2 0.14 0.20 0.57 -0.51 4.01 4.41 2a2vA5 GLY 8 HA3 0.08 0.23 0.88 -0.51 4.01 4.69 2a2vA5 CYS 9 H 0.08 0.61 0.00 -0.55 8.50 8.65 2a2vA5 CYS 9 HA 0.03 0.17 0.56 -0.75 4.58 4.59 2a2vA5 CYS 9 HB2 0.00 -0.06 -0.03 -0.04 2.97 2.83 2a2vA5 CYS 9 HB3 0.02 0.23 -0.32 -0.04 2.97 2.86 2a2vA5 SER 10 H 0.00 0.04 0.09 -0.55 8.46 8.04 2a2vA5 SER 10 HA 0.01 0.27 0.81 -0.75 4.49 4.83 2a2vA5 SER 10 HB2 0.01 0.01 -0.17 -0.04 3.95 3.76 2a2vA5 SER 10 HB3 0.00 -0.06 0.04 -0.04 3.93 3.87 2a2vA5 VAL 11 H -0.01 0.02 0.10 -0.55 8.24 7.80 2a2vA5 VAL 11 HA -0.02 0.28 0.81 -0.75 4.13 4.44 2a2vA5 VAL 11 HB -0.01 -0.06 0.07 -0.04 2.12 2.07 2a2vA5 VAL 11 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 2a2vA5 VAL 11 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 2a2vA5 ASP 12 H -0.03 0.21 0.11 -0.55 8.40 8.15 2a2vA5 ASP 12 HA -0.04 -0.09 0.40 -0.75 4.63 4.14 2a2vA5 ASP 12 HB2 -0.03 -0.01 0.16 -0.04 2.71 2.78 2a2vA5 ASP 12 HB3 -0.04 0.05 0.01 -0.04 2.70 2.68 2a2vA5 SER 13 H -0.02 0.03 -0.40 -0.55 8.46 7.52 2a2vA5 SER 13 HA -0.02 0.15 0.60 -0.75 4.49 4.47 2a2vA5 SER 13 HB2 -0.01 -0.05 0.11 -0.04 3.95 3.96 2a2vA5 SER 13 HB3 -0.01 0.05 0.19 -0.04 3.93 4.12 2a2vA5 ASP 14 H -0.01 0.40 -0.32 -0.55 8.40 7.92 2a2vA5 ASP 14 HA 0.00 0.16 0.69 -0.75 4.63 4.73 2a2vA5 ASP 14 HB2 -0.00 -0.05 -0.29 -0.04 2.71 2.32 2a2vA5 ASP 14 HB3 -0.00 -0.04 -0.00 -0.04 2.70 2.62 2a2vA5 CYS 15 H -0.00 0.17 0.19 -0.55 8.50 8.31 2a2vA5 CYS 15 HA 0.03 0.06 0.89 -0.75 4.58 4.81 2a2vA5 CYS 15 HB2 0.00 0.27 0.01 -0.04 2.97 3.21 2a2vA5 CYS 15 HB3 0.04 0.01 0.05 -0.04 2.97 3.03 2a2vA5 CYS 16 H 0.08 0.44 0.15 -0.55 8.50 8.61 2a2vA5 CYS 16 HA 0.03 0.09 0.55 -0.75 4.58 4.51 2a2vA5 CYS 16 HB2 0.21 0.03 -0.01 -0.04 2.97 3.17 2a2vA5 CYS 16 HB3 0.12 -0.10 0.12 -0.04 2.97 3.08 2a2vA5 ALA 17 H 0.05 0.09 0.12 -0.55 8.40 8.11 2a2vA5 ALA 17 HA -0.21 0.08 0.44 -0.75 4.34 3.89 2a2vA5 ALA 17 HB3 -0.36 0.02 0.09 -0.04 1.41 1.12 2a2vA5 HIS 18 H -0.41 0.16 0.14 -0.55 8.41 7.75 2a2vA5 HIS 18 HA -0.34 0.06 0.27 -0.75 4.63 3.87 2a2vA5 HIS 18 HB2 -1.70 0.23 0.05 -0.04 3.26 1.80 2a2vA5 HIS 18 HB3 -1.09 -0.10 0.05 -0.04 3.20 2.02 2a2vA5 HIS 18 HD2 -0.11 0.03 -0.16 -0.04 6.97 6.69 2a2vA5 HIS 18 HE1 -0.09 0.04 -0.01 -0.04 7.75 7.64 2a2vA5 LEU 19 H -0.09 0.27 -0.48 -0.55 8.37 7.52 2a2vA5 LEU 19 HA -0.02 0.24 0.61 -0.75 4.35 4.42 2a2vA5 LEU 19 HB2 0.08 0.29 -0.17 -0.04 1.64 1.80 2a2vA5 LEU 19 HB3 0.05 -0.08 -0.18 -0.04 1.64 1.38 2a2vA5 LEU 19 HG 0.42 0.06 -0.45 -0.04 1.64 1.63 2a2vA5 LEU 19 HD13 0.38 0.04 -0.08 -0.04 0.93 1.23 2a2vA5 LEU 19 HD23 0.14 -0.04 -0.54 -0.04 0.89 0.41 2a2vA5 GLY 20 H -0.10 0.40 0.10 -0.55 8.43 8.29 2a2vA5 GLY 20 HA2 -0.08 0.18 0.88 -0.51 4.01 4.48 2a2vA5 GLY 20 HA3 -0.10 0.06 0.26 -0.51 4.01 3.71 2a2vA5 CYS 21 H -0.08 0.14 -0.01 -0.55 8.50 8.01 2a2vA5 CYS 21 HA -0.16 0.02 0.03 -0.75 4.58 3.72 2a2vA5 CYS 21 HB2 -0.05 0.07 -0.32 -0.04 2.97 2.64 2a2vA5 CYS 21 HB3 -0.06 -0.01 -0.53 -0.04 2.97 2.32 2a2vA5 LYS 22 H -0.34 0.36 0.11 -0.55 8.42 7.99 2a2vA5 LYS 22 HA -0.16 0.09 0.41 -0.75 4.32 3.91 2a2vA5 LYS 22 HB2 -0.40 -0.17 0.11 -0.04 1.87 1.37 2a2vA5 LYS 22 HB3 -0.07 -0.22 -0.06 -0.04 1.79 1.40 2a2vA5 LYS 22 HG2 -0.36 0.09 -0.01 -0.04 1.46 1.14 2a2vA5 LYS 22 HG3 -1.19 0.01 0.01 -0.04 1.46 0.24 2a2vA5 LYS 22 HD2 0.16 -0.03 0.01 -0.04 1.69 1.78 2a2vA5 LYS 22 HD3 -0.03 -0.04 0.04 -0.04 1.68 1.60 2a2vA5 LYS 22 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 2a2vA5 LYS 22 HE3 0.06 -0.00 -0.00 -0.04 2.99 3.01 2a2vA5 PRO 23 HA -0.03 0.16 0.37 -0.51 4.44 4.44 2a2vA5 PRO 23 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.25 2a2vA5 PRO 23 HB3 -0.03 0.02 0.09 -0.04 2.02 2.06 2a2vA5 PRO 23 HG2 -0.02 -0.05 0.11 -0.04 2.03 2.03 2a2vA5 PRO 23 HG3 -0.04 0.05 0.08 -0.04 2.03 2.08 2a2vA5 PRO 23 HD2 -0.06 -0.00 0.21 -0.04 3.68 3.79 2a2vA5 PRO 23 HD3 -0.07 0.26 0.20 -0.04 3.65 4.00 2a2vA5 THR 24 H -0.00 0.01 -0.07 -0.55 8.28 7.67 2a2vA5 THR 24 HA 0.02 0.10 0.49 -0.75 4.39 4.25 2a2vA5 THR 24 HB 0.05 -0.10 0.09 -0.04 4.32 4.31 2a2vA5 THR 24 HG23 0.03 0.01 -0.01 -0.04 1.22 1.20 2a2vA5 LEU 25 H 0.07 -0.12 -0.18 -0.55 8.37 7.60 2a2vA5 LEU 25 HA 0.10 0.17 0.54 -0.75 4.35 4.41 2a2vA5 LEU 25 HB2 0.30 -0.05 0.09 -0.04 1.64 1.95 2a2vA5 LEU 25 HB3 0.36 -0.19 0.17 -0.04 1.64 1.94 2a2vA5 LEU 25 HG 0.10 0.10 -0.06 -0.04 1.64 1.74 2a2vA5 LEU 25 HD13 0.13 -0.02 -0.06 -0.04 0.93 0.95 2a2vA5 LEU 25 HD23 0.10 0.00 0.00 -0.04 0.89 0.95 2a2vA5 LYS 26 H 0.30 0.03 0.03 -0.55 8.42 8.22 2a2vA5 LYS 26 HA 0.05 0.31 0.59 -0.75 4.32 4.51 2a2vA5 LYS 26 HB2 0.09 -0.11 -0.15 -0.04 1.87 1.66 2a2vA5 LYS 26 HB3 0.08 -0.08 0.29 -0.04 1.79 2.04 2a2vA5 LYS 26 HG2 0.04 0.04 0.18 -0.04 1.46 1.68 2a2vA5 LYS 26 HG3 0.04 0.25 0.23 -0.04 1.46 1.94 2a2vA5 LYS 26 HD2 0.03 0.12 -0.06 -0.04 1.69 1.74 2a2vA5 LYS 26 HD3 0.05 -0.11 -0.06 -0.04 1.68 1.51 2a2vA5 LYS 26 HE2 0.03 -0.06 -0.00 -0.04 2.99 2.91 2a2vA5 LYS 26 HE3 0.02 -0.01 0.02 -0.04 2.99 2.99 2a2vA5 TYR 27 H -0.04 0.20 0.10 -0.55 8.29 7.99 2a2vA5 TYR 27 HA 0.04 0.00 0.80 -0.75 4.56 4.65 2a2vA5 TYR 27 HB2 0.13 -0.06 0.09 -0.04 3.06 3.18 2a2vA5 TYR 27 HB3 0.10 0.09 -0.24 -0.04 2.98 2.88 2a2vA5 TYR 27 HD2 0.01 -0.10 -0.02 -0.04 7.15 7.01 2a2vA5 TYR 27 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 2a2vA5 CYS 28 H 0.09 -0.04 0.08 -0.55 8.50 8.08 2a2vA5 CYS 28 HA -0.14 0.14 0.07 -0.75 4.58 3.90 2a2vA5 CYS 28 HB2 0.03 0.15 -0.23 -0.04 2.97 2.88 2a2vA5 CYS 28 HB3 0.00 0.00 -0.31 -0.04 2.97 2.62 2a2vA5 ALA 29 H -0.14 0.30 -0.03 -0.55 8.40 7.98 2a2vA5 ALA 29 HA -0.08 0.10 0.89 -0.75 4.34 4.49 2a2vA5 ALA 29 HB3 -0.17 0.05 0.04 -0.04 1.41 1.29 2a2vA5 TRP 30 H 0.15 0.10 0.07 -0.55 7.97 7.75 2a2vA5 TRP 30 HA 0.02 0.35 0.56 -0.75 4.62 4.79 2a2vA5 TRP 30 HB2 -0.01 -0.04 0.09 -0.04 3.23 3.23 2a2vA5 TRP 30 HB3 0.01 -0.01 0.23 -0.04 3.23 3.42 2a2vA5 TRP 30 HD1 0.10 0.02 -0.04 -0.04 7.22 7.26 2a2vA5 TRP 30 HE1 0.03 -0.03 0.03 -0.04 10.20 10.19 2a2vA5 TRP 30 HE3 0.05 -0.04 -0.11 -0.04 7.59 7.44 2a2vA5 TRP 30 HZ2 0.04 0.02 -0.03 -0.04 7.44 7.43 2a2vA5 TRP 30 HZ3 0.08 0.03 -0.03 -0.04 7.13 7.17 2a2vA5 TRP 30 HH2 0.22 -0.01 -0.05 -0.04 7.19 7.31 2a2vA5 ASP 31 H -0.43 0.69 0.35 -0.55 8.40 8.47 2a2vA5 ASP 31 HA 0.13 0.12 0.86 -0.75 4.63 4.98 2a2vA5 ASP 31 HB2 -0.22 0.08 -0.00 -0.04 2.71 2.52 2a2vA5 ASP 31 HB3 -0.22 0.01 0.20 -0.04 2.70 2.65 2a2vA5 GLY 32 H -0.97 0.08 -0.16 -0.55 8.43 6.83 2a2vA5 GLY 32 HA2 -0.44 0.21 0.72 -0.51 4.01 4.00 2a2vA5 GLY 32 HA3 -0.64 0.00 0.29 -0.51 4.01 3.15 2a2vA5 THR 33 H 0.34 -0.01 0.02 -0.55 8.28 8.09 2a2vA5 THR 33 HA 0.09 0.09 0.39 -0.75 4.39 4.20 2a2vA5 THR 33 HB 0.10 -0.02 0.05 -0.04 4.32 4.40 2a2vA5 THR 33 HG23 -0.06 0.01 -0.04 -0.04 1.22 1.09 2a2vA5 PHE 34 H 0.31 -0.09 -0.56 -0.55 8.34 7.45 2a2vA5 PHE 34 HA 0.01 0.06 0.12 -0.75 4.62 4.06 2a2vA5 PHE 34 HB2 -0.06 0.08 -0.12 -0.04 3.15 3.01 2a2vA5 PHE 34 HB3 -0.02 0.03 0.00 -0.04 3.06 3.03 2a2vA5 PHE 34 HD2 0.01 -0.07 0.00 -0.04 7.28 7.18 2a2vA5 PHE 34 HE2 0.07 0.05 0.02 -0.04 7.38 7.48 2a2vA5 PHE 34 HZ 0.07 -0.01 -0.01 -0.04 7.32 7.34