============================================================================= 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 -0.566 1.299 -8.370 -99.200 -91.000 HIS 18 0.900 -3.519 8.967 5.165 -99.200 -91.000 TYR 27 0.840 -1.598 -2.865 -4.939 -99.200 -91.000 TRP 30 1.040 -3.323 7.708 -1.357 -99.200 -91.000 TRP6 30 1.020 -1.515 8.396 0.055 -99.200 -91.000 PHE 34 1.000 -11.840 5.592 -0.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2vA3 GLU 1 HA 0.02 -0.02 0.15 -0.75 4.29 3.68 2a2vA3 GLU 1 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 2a2vA3 GLU 1 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 2a2vA3 GLU 1 HG2 0.01 -0.02 0.00 -0.04 2.34 2.29 2a2vA3 GLU 1 HG3 0.01 0.00 -0.07 -0.04 2.34 2.25 2a2vA3 CYS 2 H 0.03 0.06 0.04 -0.55 8.50 8.08 2a2vA3 CYS 2 HA 0.02 0.14 0.44 -0.75 4.58 4.43 2a2vA3 CYS 2 HB2 0.03 -0.03 -0.15 -0.04 2.97 2.78 2a2vA3 CYS 2 HB3 0.02 0.04 -0.00 -0.04 2.97 2.99 2a2vA3 ARG 3 H 0.03 0.10 -0.01 -0.55 8.46 8.03 2a2vA3 ARG 3 HA 0.05 0.17 0.70 -0.75 4.34 4.51 2a2vA3 ARG 3 HB2 0.03 0.15 0.18 -0.04 1.90 2.22 2a2vA3 ARG 3 HB3 0.04 -0.17 0.22 -0.04 1.80 1.84 2a2vA3 ARG 3 HG2 0.05 0.03 -0.18 -0.04 1.67 1.53 2a2vA3 ARG 3 HG3 0.07 -0.09 -0.02 -0.04 1.67 1.59 2a2vA3 ARG 3 HD2 0.04 -0.03 -0.08 -0.04 3.22 3.11 2a2vA3 ARG 3 HD3 0.04 0.22 -0.02 -0.04 3.22 3.42 2a2vA3 LYS 4 H 0.06 0.22 0.09 -0.55 8.42 8.23 2a2vA3 LYS 4 HA 0.15 0.09 0.58 -0.75 4.32 4.39 2a2vA3 LYS 4 HB2 0.04 0.09 0.06 -0.04 1.87 2.02 2a2vA3 LYS 4 HB3 0.00 -0.08 0.13 -0.04 1.79 1.80 2a2vA3 LYS 4 HG2 0.09 -0.02 -0.06 -0.04 1.46 1.42 2a2vA3 LYS 4 HG3 0.05 0.05 -0.18 -0.04 1.46 1.34 2a2vA3 LYS 4 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 2a2vA3 LYS 4 HD3 -0.05 0.01 0.00 -0.04 1.68 1.61 2a2vA3 LYS 4 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 2a2vA3 LYS 4 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.90 2a2vA3 MET 5 H 0.03 0.09 0.07 -0.55 8.47 8.12 2a2vA3 MET 5 HA -0.06 0.16 0.38 -0.75 4.52 4.25 2a2vA3 MET 5 HB2 -0.09 -0.02 0.16 -0.04 2.15 2.16 2a2vA3 MET 5 HB3 -0.17 0.06 0.02 -0.04 2.03 1.91 2a2vA3 MET 5 HG2 -0.99 0.04 0.13 -0.04 2.63 1.77 2a2vA3 MET 5 HG3 -0.05 -0.24 0.17 -0.04 2.56 2.40 2a2vA3 MET 5 HE3 -0.01 -0.01 0.07 -0.04 2.10 2.11 2a2vA3 PHE 6 H -0.06 0.27 0.24 -0.55 8.34 8.24 2a2vA3 PHE 6 HA 0.14 -0.05 0.34 -0.75 4.62 4.30 2a2vA3 PHE 6 HB2 0.04 0.23 -0.06 -0.04 3.15 3.32 2a2vA3 PHE 6 HB3 -0.00 0.01 0.17 -0.04 3.06 3.20 2a2vA3 PHE 6 HD2 -0.14 0.03 -0.04 -0.04 7.28 7.08 2a2vA3 PHE 6 HE2 -0.14 0.00 -0.01 -0.04 7.38 7.20 2a2vA3 PHE 6 HZ 0.03 0.01 0.01 -0.04 7.32 7.32 2a2vA3 GLY 7 H 0.20 -0.13 -0.02 -0.55 8.43 7.94 2a2vA3 GLY 7 HA2 0.11 0.22 0.86 -0.51 4.01 4.69 2a2vA3 GLY 7 HA3 0.10 -0.01 0.24 -0.51 4.01 3.84 2a2vA3 GLY 8 H 0.16 -0.34 0.13 -0.55 8.43 7.83 2a2vA3 GLY 8 HA2 0.14 0.26 0.63 -0.51 4.01 4.53 2a2vA3 GLY 8 HA3 0.09 0.24 0.90 -0.51 4.01 4.73 2a2vA3 CYS 9 H 0.07 0.33 -0.10 -0.55 8.50 8.25 2a2vA3 CYS 9 HA 0.03 0.26 0.76 -0.75 4.58 4.88 2a2vA3 CYS 9 HB2 -0.01 -0.03 -0.06 -0.04 2.97 2.84 2a2vA3 CYS 9 HB3 0.01 0.06 -0.31 -0.04 2.97 2.68 2a2vA3 SER 10 H 0.00 0.07 0.07 -0.55 8.46 8.06 2a2vA3 SER 10 HA 0.01 0.24 0.81 -0.75 4.49 4.80 2a2vA3 SER 10 HB2 0.01 -0.04 0.04 -0.04 3.95 3.92 2a2vA3 SER 10 HB3 0.01 -0.00 -0.02 -0.04 3.93 3.87 2a2vA3 VAL 11 H -0.00 0.05 0.11 -0.55 8.24 7.85 2a2vA3 VAL 11 HA -0.01 0.24 0.72 -0.75 4.13 4.32 2a2vA3 VAL 11 HB -0.01 0.01 -0.09 -0.04 2.12 1.99 2a2vA3 VAL 11 HG13 -0.01 -0.02 0.06 -0.04 0.97 0.96 2a2vA3 VAL 11 HG23 -0.00 0.04 -0.06 -0.04 0.95 0.88 2a2vA3 ASP 12 H -0.02 0.19 0.12 -0.55 8.40 8.15 2a2vA3 ASP 12 HA -0.05 -0.02 0.44 -0.75 4.63 4.25 2a2vA3 ASP 12 HB2 -0.03 0.03 0.19 -0.04 2.71 2.85 2a2vA3 ASP 12 HB3 -0.04 0.04 0.03 -0.04 2.70 2.69 2a2vA3 SER 13 H -0.03 0.05 -0.23 -0.55 8.46 7.70 2a2vA3 SER 13 HA -0.04 0.17 0.61 -0.75 4.49 4.48 2a2vA3 SER 13 HB2 -0.03 -0.04 0.08 -0.04 3.95 3.92 2a2vA3 SER 13 HB3 -0.02 0.01 0.16 -0.04 3.93 4.03 2a2vA3 ASP 14 H -0.03 0.39 -0.51 -0.55 8.40 7.70 2a2vA3 ASP 14 HA -0.01 0.22 0.81 -0.75 4.63 4.90 2a2vA3 ASP 14 HB2 -0.01 0.27 0.02 -0.04 2.71 2.94 2a2vA3 ASP 14 HB3 -0.00 -0.03 0.22 -0.04 2.70 2.86 2a2vA3 CYS 15 H -0.02 0.18 0.01 -0.55 8.50 8.13 2a2vA3 CYS 15 HA 0.02 0.07 0.87 -0.75 4.58 4.78 2a2vA3 CYS 15 HB2 -0.03 0.29 -0.01 -0.04 2.97 3.18 2a2vA3 CYS 15 HB3 0.02 0.04 0.07 -0.04 2.97 3.05 2a2vA3 CYS 16 H 0.06 0.67 0.21 -0.55 8.50 8.89 2a2vA3 CYS 16 HA 0.02 0.07 0.46 -0.75 4.58 4.39 2a2vA3 CYS 16 HB2 0.12 0.12 -0.17 -0.04 2.97 3.00 2a2vA3 CYS 16 HB3 0.23 0.09 -0.03 -0.04 2.97 3.22 2a2vA3 ALA 17 H 0.02 0.08 0.11 -0.55 8.40 8.06 2a2vA3 ALA 17 HA -0.29 0.06 0.42 -0.75 4.34 3.78 2a2vA3 ALA 17 HB3 -0.30 0.02 0.09 -0.04 1.41 1.18 2a2vA3 HIS 18 H -0.61 0.15 0.14 -0.55 8.41 7.55 2a2vA3 HIS 18 HA -0.44 0.03 0.25 -0.75 4.63 3.72 2a2vA3 HIS 18 HB2 -1.87 0.27 0.05 -0.04 3.26 1.67 2a2vA3 HIS 18 HB3 -1.18 -0.17 0.13 -0.04 3.20 1.95 2a2vA3 HIS 18 HD2 -0.14 0.05 -0.19 -0.04 6.97 6.65 2a2vA3 HIS 18 HE1 -0.13 0.03 0.00 -0.04 7.75 7.61 2a2vA3 LEU 19 H -0.22 0.25 -0.41 -0.55 8.37 7.45 2a2vA3 LEU 19 HA -0.10 0.29 0.67 -0.75 4.35 4.46 2a2vA3 LEU 19 HB2 0.00 0.31 -0.20 -0.04 1.64 1.71 2a2vA3 LEU 19 HB3 0.01 -0.11 -0.21 -0.04 1.64 1.30 2a2vA3 LEU 19 HG 0.27 0.08 -0.53 -0.04 1.64 1.43 2a2vA3 LEU 19 HD13 0.41 0.06 -0.11 -0.04 0.93 1.25 2a2vA3 LEU 19 HD23 0.20 -0.05 -0.60 -0.04 0.89 0.39 2a2vA3 GLY 20 H -0.11 0.49 0.16 -0.55 8.43 8.42 2a2vA3 GLY 20 HA2 -0.09 0.24 0.90 -0.51 4.01 4.56 2a2vA3 GLY 20 HA3 -0.10 0.03 0.28 -0.51 4.01 3.71 2a2vA3 CYS 21 H -0.08 0.23 0.15 -0.55 8.50 8.25 2a2vA3 CYS 21 HA -0.14 0.00 0.16 -0.75 4.58 3.84 2a2vA3 CYS 21 HB2 -0.05 0.13 -0.11 -0.04 2.97 2.90 2a2vA3 CYS 21 HB3 -0.05 -0.08 -0.40 -0.04 2.97 2.41 2a2vA3 LYS 22 H -0.30 0.47 0.21 -0.55 8.42 8.24 2a2vA3 LYS 22 HA -0.10 0.11 0.46 -0.75 4.32 4.04 2a2vA3 LYS 22 HB2 -0.36 -0.11 0.21 -0.04 1.87 1.57 2a2vA3 LYS 22 HB3 0.02 -0.19 -0.02 -0.04 1.79 1.56 2a2vA3 LYS 22 HG2 -0.25 0.09 -0.00 -0.04 1.46 1.26 2a2vA3 LYS 22 HG3 -0.93 0.01 0.00 -0.04 1.46 0.50 2a2vA3 LYS 22 HD2 0.12 0.02 -0.00 -0.04 1.69 1.79 2a2vA3 LYS 22 HD3 0.20 -0.07 0.00 -0.04 1.68 1.77 2a2vA3 LYS 22 HE2 0.06 -0.01 0.02 -0.04 2.99 3.01 2a2vA3 LYS 22 HE3 -0.01 0.04 0.07 -0.04 2.99 3.05 2a2vA3 PRO 23 HA 0.00 0.17 0.33 -0.51 4.44 4.43 2a2vA3 PRO 23 HB2 0.01 0.04 -0.02 -0.04 2.28 2.26 2a2vA3 PRO 23 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 2a2vA3 PRO 23 HG2 0.01 -0.04 0.10 -0.04 2.03 2.06 2a2vA3 PRO 23 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2a2vA3 PRO 23 HD2 -0.02 -0.00 0.23 -0.04 3.68 3.85 2a2vA3 PRO 23 HD3 -0.03 0.33 0.25 -0.04 3.65 4.15 2a2vA3 THR 24 H 0.03 0.03 -0.09 -0.55 8.28 7.70 2a2vA3 THR 24 HA 0.04 0.07 0.40 -0.75 4.39 4.14 2a2vA3 THR 24 HB 0.06 0.03 -0.01 -0.04 4.32 4.36 2a2vA3 THR 24 HG23 0.04 -0.00 0.03 -0.04 1.22 1.24 2a2vA3 LEU 25 H 0.11 -0.11 -0.38 -0.55 8.37 7.43 2a2vA3 LEU 25 HA 0.10 0.22 0.73 -0.75 4.35 4.64 2a2vA3 LEU 25 HB2 0.36 -0.06 0.09 -0.04 1.64 1.98 2a2vA3 LEU 25 HB3 0.26 -0.13 0.15 -0.04 1.64 1.88 2a2vA3 LEU 25 HG 0.11 -0.01 -0.31 -0.04 1.64 1.39 2a2vA3 LEU 25 HD13 0.16 -0.01 -0.03 -0.04 0.93 1.01 2a2vA3 LEU 25 HD23 0.06 0.03 -0.02 -0.04 0.89 0.91 2a2vA3 LYS 26 H 0.32 -0.00 0.04 -0.55 8.42 8.22 2a2vA3 LYS 26 HA 0.07 0.26 0.46 -0.75 4.32 4.36 2a2vA3 LYS 26 HB2 0.09 -0.10 -0.30 -0.04 1.87 1.53 2a2vA3 LYS 26 HB3 0.09 -0.05 0.24 -0.04 1.79 2.03 2a2vA3 LYS 26 HG2 0.05 0.13 0.25 -0.04 1.46 1.84 2a2vA3 LYS 26 HG3 0.05 -0.01 -0.03 -0.04 1.46 1.43 2a2vA3 LYS 26 HD2 0.05 0.04 0.15 -0.04 1.69 1.90 2a2vA3 LYS 26 HD3 0.03 -0.03 0.13 -0.04 1.68 1.77 2a2vA3 LYS 26 HE2 0.04 -0.04 0.01 -0.04 2.99 2.95 2a2vA3 LYS 26 HE3 0.03 -0.04 0.02 -0.04 2.99 2.96 2a2vA3 TYR 27 H 0.08 0.22 0.18 -0.55 8.29 8.21 2a2vA3 TYR 27 HA 0.06 0.01 0.85 -0.75 4.56 4.72 2a2vA3 TYR 27 HB2 0.14 -0.09 0.11 -0.04 3.06 3.18 2a2vA3 TYR 27 HB3 0.11 0.09 -0.24 -0.04 2.98 2.90 2a2vA3 TYR 27 HD2 0.03 -0.18 0.03 -0.04 7.15 6.98 2a2vA3 TYR 27 HE2 -0.04 -0.00 -0.01 -0.04 6.85 6.75 2a2vA3 CYS 28 H 0.09 -0.05 0.10 -0.55 8.50 8.09 2a2vA3 CYS 28 HA -0.17 0.13 0.16 -0.75 4.58 3.95 2a2vA3 CYS 28 HB2 0.04 0.16 -0.19 -0.04 2.97 2.94 2a2vA3 CYS 28 HB3 0.00 0.04 -0.28 -0.04 2.97 2.69 2a2vA3 ALA 29 H -0.21 0.57 0.12 -0.55 8.40 8.34 2a2vA3 ALA 29 HA -0.06 0.08 0.84 -0.75 4.34 4.44 2a2vA3 ALA 29 HB3 -0.17 0.01 0.09 -0.04 1.41 1.30 2a2vA3 TRP 30 H 0.16 0.12 0.14 -0.55 7.97 7.84 2a2vA3 TRP 30 HA -0.01 0.37 0.65 -0.75 4.62 4.87 2a2vA3 TRP 30 HB2 -0.05 -0.05 0.11 -0.04 3.23 3.19 2a2vA3 TRP 30 HB3 -0.03 -0.01 0.21 -0.04 3.23 3.36 2a2vA3 TRP 30 HD1 0.04 -0.02 -0.17 -0.04 7.22 7.03 2a2vA3 TRP 30 HE1 -0.02 0.05 -0.13 -0.04 10.20 10.05 2a2vA3 TRP 30 HE3 0.01 -0.09 -0.12 -0.04 7.59 7.35 2a2vA3 TRP 30 HZ2 -0.03 0.02 -0.03 -0.04 7.44 7.37 2a2vA3 TRP 30 HZ3 0.05 -0.03 -0.06 -0.04 7.13 7.04 2a2vA3 TRP 30 HH2 0.12 -0.03 -0.04 -0.04 7.19 7.20 2a2vA3 ASP 31 H -0.49 0.65 0.29 -0.55 8.40 8.30 2a2vA3 ASP 31 HA 0.09 0.13 0.77 -0.75 4.63 4.87 2a2vA3 ASP 31 HB2 -0.26 -0.05 0.21 -0.04 2.71 2.57 2a2vA3 ASP 31 HB3 0.07 0.06 -0.11 -0.04 2.70 2.68 2a2vA3 GLY 32 H -0.78 0.21 -0.05 -0.55 8.43 7.26 2a2vA3 GLY 32 HA2 -0.44 0.21 0.89 -0.51 4.01 4.16 2a2vA3 GLY 32 HA3 -0.76 0.04 0.39 -0.51 4.01 3.17 2a2vA3 THR 33 H -0.19 0.04 -0.31 -0.55 8.28 7.27 2a2vA3 THR 33 HA 0.05 0.25 0.83 -0.75 4.39 4.76 2a2vA3 THR 33 HB 0.35 0.03 -0.08 -0.04 4.32 4.57 2a2vA3 THR 33 HG23 0.16 0.01 0.05 -0.04 1.22 1.40 2a2vA3 PHE 34 H -0.45 -0.02 -0.10 -0.55 8.34 7.22 2a2vA3 PHE 34 HA -0.01 0.22 0.49 -0.75 4.62 4.57 2a2vA3 PHE 34 HB2 0.00 0.03 0.03 -0.04 3.15 3.18 2a2vA3 PHE 34 HB3 0.01 0.08 -0.30 -0.04 3.06 2.81 2a2vA3 PHE 34 HD2 0.01 -0.03 -0.08 -0.04 7.28 7.15 2a2vA3 PHE 34 HE2 0.01 0.03 0.03 -0.04 7.38 7.41 2a2vA3 PHE 34 HZ -0.00 0.02 0.03 -0.04 7.32 7.32