============================================================================= 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 -1.503 2.618 -7.881 -99.200 -91.000 HIS 18 0.900 -3.805 8.696 5.887 -99.200 -91.000 TYR 27 0.840 -2.218 -2.918 -4.383 -99.200 -91.000 TRP 30 1.040 -3.668 7.953 -0.383 -99.200 -91.000 TRP6 30 1.020 -1.629 8.801 0.547 -99.200 -91.000 PHE 34 1.000 -9.735 4.714 -3.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2vA18 GLU 1 HA 0.01 -0.12 0.20 -0.75 4.29 3.63 2a2vA18 GLU 1 HB2 0.01 -0.03 0.06 -0.04 2.09 2.08 2a2vA18 GLU 1 HB3 0.01 0.01 0.05 -0.04 1.99 2.02 2a2vA18 GLU 1 HG2 0.02 0.04 -0.04 -0.04 2.34 2.32 2a2vA18 GLU 1 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 2a2vA18 CYS 2 H 0.02 0.01 0.04 -0.55 8.50 8.01 2a2vA18 CYS 2 HA 0.01 0.19 0.46 -0.75 4.58 4.49 2a2vA18 CYS 2 HB2 0.01 -0.01 -0.30 -0.04 2.97 2.62 2a2vA18 CYS 2 HB3 0.00 0.02 -0.03 -0.04 2.97 2.92 2a2vA18 ARG 3 H 0.02 0.03 0.07 -0.55 8.46 8.03 2a2vA18 ARG 3 HA 0.04 0.16 0.71 -0.75 4.34 4.50 2a2vA18 ARG 3 HB2 0.03 0.30 0.28 -0.04 1.90 2.47 2a2vA18 ARG 3 HB3 0.03 -0.16 0.12 -0.04 1.80 1.75 2a2vA18 ARG 3 HG2 0.05 -0.13 0.05 -0.04 1.67 1.60 2a2vA18 ARG 3 HG3 0.06 -0.10 0.17 -0.04 1.67 1.76 2a2vA18 ARG 3 HD2 0.04 0.01 0.02 -0.04 3.22 3.24 2a2vA18 ARG 3 HD3 0.03 0.13 0.13 -0.04 3.22 3.48 2a2vA18 LYS 4 H 0.07 0.15 0.12 -0.55 8.42 8.21 2a2vA18 LYS 4 HA 0.13 0.14 0.70 -0.75 4.32 4.53 2a2vA18 LYS 4 HB2 0.06 0.03 0.06 -0.04 1.87 1.99 2a2vA18 LYS 4 HB3 0.07 0.15 0.03 -0.04 1.79 2.00 2a2vA18 LYS 4 HG2 0.11 0.01 0.03 -0.04 1.46 1.56 2a2vA18 LYS 4 HG3 0.05 0.04 -0.02 -0.04 1.46 1.49 2a2vA18 LYS 4 HD2 0.03 0.06 0.08 -0.04 1.69 1.82 2a2vA18 LYS 4 HD3 -0.02 -0.03 0.06 -0.04 1.68 1.65 2a2vA18 LYS 4 HE2 0.02 0.03 0.00 -0.04 2.99 2.99 2a2vA18 LYS 4 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 2a2vA18 MET 5 H 0.07 0.10 0.09 -0.55 8.47 8.18 2a2vA18 MET 5 HA -0.07 0.12 0.40 -0.75 4.52 4.21 2a2vA18 MET 5 HB2 -0.07 -0.01 0.16 -0.04 2.15 2.18 2a2vA18 MET 5 HB3 -0.47 0.07 -0.02 -0.04 2.03 1.56 2a2vA18 MET 5 HG2 0.09 -0.03 0.05 -0.04 2.63 2.70 2a2vA18 MET 5 HG3 -0.04 0.03 0.08 -0.04 2.56 2.59 2a2vA18 MET 5 HE3 0.14 0.03 0.08 -0.04 2.10 2.31 2a2vA18 PHE 6 H -0.24 0.26 0.21 -0.55 8.34 8.02 2a2vA18 PHE 6 HA 0.07 -0.01 0.30 -0.75 4.62 4.22 2a2vA18 PHE 6 HB2 0.04 0.21 -0.01 -0.04 3.15 3.34 2a2vA18 PHE 6 HB3 -0.01 0.01 0.17 -0.04 3.06 3.19 2a2vA18 PHE 6 HD2 -0.05 0.05 -0.07 -0.04 7.28 7.17 2a2vA18 PHE 6 HE2 0.01 0.00 -0.01 -0.04 7.38 7.35 2a2vA18 PHE 6 HZ 0.04 -0.00 0.01 -0.04 7.32 7.33 2a2vA18 GLY 7 H 0.19 -0.04 -0.20 -0.55 8.43 7.84 2a2vA18 GLY 7 HA2 0.11 0.22 0.84 -0.51 4.01 4.67 2a2vA18 GLY 7 HA3 0.10 -0.06 0.31 -0.51 4.01 3.86 2a2vA18 GLY 8 H 0.09 0.08 0.10 -0.55 8.43 8.16 2a2vA18 GLY 8 HA2 0.12 0.17 0.55 -0.51 4.01 4.34 2a2vA18 GLY 8 HA3 0.08 0.12 0.51 -0.51 4.01 4.21 2a2vA18 CYS 9 H 0.06 0.85 0.25 -0.55 8.50 9.11 2a2vA18 CYS 9 HA 0.02 0.18 0.67 -0.75 4.58 4.70 2a2vA18 CYS 9 HB2 -0.00 -0.10 -0.03 -0.04 2.97 2.80 2a2vA18 CYS 9 HB3 0.01 0.12 -0.30 -0.04 2.97 2.76 2a2vA18 SER 10 H 0.00 0.07 0.08 -0.55 8.46 8.06 2a2vA18 SER 10 HA 0.01 0.24 0.86 -0.75 4.49 4.84 2a2vA18 SER 10 HB2 0.00 -0.06 0.11 -0.04 3.95 3.96 2a2vA18 SER 10 HB3 0.00 0.00 -0.01 -0.04 3.93 3.89 2a2vA18 VAL 11 H -0.01 0.07 0.11 -0.55 8.24 7.87 2a2vA18 VAL 11 HA -0.01 0.25 0.77 -0.75 4.13 4.38 2a2vA18 VAL 11 HB -0.01 0.02 -0.04 -0.04 2.12 2.04 2a2vA18 VAL 11 HG13 -0.01 -0.02 0.07 -0.04 0.97 0.96 2a2vA18 VAL 11 HG23 -0.01 0.04 -0.09 -0.04 0.95 0.86 2a2vA18 ASP 12 H -0.03 0.21 0.13 -0.55 8.40 8.17 2a2vA18 ASP 12 HA -0.05 -0.16 0.45 -0.75 4.63 4.11 2a2vA18 ASP 12 HB2 -0.03 0.02 0.19 -0.04 2.71 2.85 2a2vA18 ASP 12 HB3 -0.04 0.06 0.00 -0.04 2.70 2.68 2a2vA18 SER 13 H -0.03 0.03 -0.37 -0.55 8.46 7.55 2a2vA18 SER 13 HA -0.03 0.17 0.61 -0.75 4.49 4.48 2a2vA18 SER 13 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.91 2a2vA18 SER 13 HB3 -0.02 0.01 0.15 -0.04 3.93 4.03 2a2vA18 ASP 14 H -0.03 0.36 -0.45 -0.55 8.40 7.73 2a2vA18 ASP 14 HA -0.01 0.22 0.83 -0.75 4.63 4.92 2a2vA18 ASP 14 HB2 -0.01 0.30 0.04 -0.04 2.71 2.99 2a2vA18 ASP 14 HB3 -0.00 -0.00 0.22 -0.04 2.70 2.87 2a2vA18 CYS 15 H -0.03 0.17 0.09 -0.55 8.50 8.19 2a2vA18 CYS 15 HA 0.01 0.01 0.92 -0.75 4.58 4.77 2a2vA18 CYS 15 HB2 -0.04 0.38 0.02 -0.04 2.97 3.29 2a2vA18 CYS 15 HB3 0.00 -0.05 0.02 -0.04 2.97 2.91 2a2vA18 CYS 16 H 0.02 0.37 0.17 -0.55 8.50 8.51 2a2vA18 CYS 16 HA -0.02 0.09 0.54 -0.75 4.58 4.43 2a2vA18 CYS 16 HB2 0.07 0.31 0.11 -0.04 2.97 3.42 2a2vA18 CYS 16 HB3 0.05 0.07 0.05 -0.04 2.97 3.10 2a2vA18 ALA 17 H -0.11 0.09 0.12 -0.55 8.40 7.95 2a2vA18 ALA 17 HA -0.21 0.05 0.42 -0.75 4.34 3.85 2a2vA18 ALA 17 HB3 -0.44 0.02 0.07 -0.04 1.41 1.02 2a2vA18 HIS 18 H -0.14 0.14 0.14 -0.55 8.41 8.01 2a2vA18 HIS 18 HA -0.38 0.05 0.30 -0.75 4.63 3.85 2a2vA18 HIS 18 HB2 -1.38 0.28 -0.12 -0.04 3.26 2.00 2a2vA18 HIS 18 HB3 -1.02 -0.14 0.00 -0.04 3.20 1.99 2a2vA18 HIS 18 HD2 -0.24 -0.01 0.06 -0.04 6.97 6.74 2a2vA18 HIS 18 HE1 -0.08 0.02 -0.02 -0.04 7.75 7.62 2a2vA18 LEU 19 H -0.17 0.24 -0.42 -0.55 8.37 7.48 2a2vA18 LEU 19 HA -0.12 0.33 0.66 -0.75 4.35 4.47 2a2vA18 LEU 19 HB2 -0.07 0.31 -0.21 -0.04 1.64 1.62 2a2vA18 LEU 19 HB3 -0.03 -0.12 -0.20 -0.04 1.64 1.25 2a2vA18 LEU 19 HG -0.04 0.10 -0.58 -0.04 1.64 1.08 2a2vA18 LEU 19 HD13 0.20 -0.00 -0.15 -0.04 0.93 0.94 2a2vA18 LEU 19 HD23 0.14 -0.05 -0.60 -0.04 0.89 0.35 2a2vA18 GLY 20 H -0.12 0.38 0.13 -0.55 8.43 8.27 2a2vA18 GLY 20 HA2 -0.09 0.23 0.85 -0.51 4.01 4.49 2a2vA18 GLY 20 HA3 -0.10 0.03 0.28 -0.51 4.01 3.70 2a2vA18 CYS 21 H -0.08 0.14 0.12 -0.55 8.50 8.13 2a2vA18 CYS 21 HA -0.14 0.06 0.07 -0.75 4.58 3.81 2a2vA18 CYS 21 HB2 -0.05 0.12 -0.24 -0.04 2.97 2.76 2a2vA18 CYS 21 HB3 -0.05 -0.09 -0.49 -0.04 2.97 2.29 2a2vA18 LYS 22 H -0.35 0.67 0.24 -0.55 8.42 8.42 2a2vA18 LYS 22 HA -0.13 0.13 0.47 -0.75 4.32 4.04 2a2vA18 LYS 22 HB2 -0.72 0.05 0.24 -0.04 1.87 1.41 2a2vA18 LYS 22 HB3 -0.01 -0.27 0.06 -0.04 1.79 1.52 2a2vA18 LYS 22 HG2 -0.24 0.07 0.01 -0.04 1.46 1.27 2a2vA18 LYS 22 HG3 -0.79 0.03 0.01 -0.04 1.46 0.68 2a2vA18 LYS 22 HD2 0.28 -0.01 0.02 -0.04 1.69 1.94 2a2vA18 LYS 22 HD3 0.05 -0.08 0.07 -0.04 1.68 1.68 2a2vA18 LYS 22 HE2 0.07 0.01 0.01 -0.04 2.99 3.04 2a2vA18 LYS 22 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 2a2vA18 PRO 23 HA 0.00 0.19 0.42 -0.51 4.44 4.54 2a2vA18 PRO 23 HB2 0.01 0.05 0.03 -0.04 2.28 2.32 2a2vA18 PRO 23 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 2a2vA18 PRO 23 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 2a2vA18 PRO 23 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 2a2vA18 PRO 23 HD2 -0.01 0.02 0.23 -0.04 3.68 3.87 2a2vA18 PRO 23 HD3 -0.04 0.25 0.24 -0.04 3.65 4.06 2a2vA18 THR 24 H 0.05 -0.01 -0.25 -0.55 8.28 7.53 2a2vA18 THR 24 HA 0.05 0.18 0.59 -0.75 4.39 4.46 2a2vA18 THR 24 HB 0.09 0.07 -0.01 -0.04 4.32 4.42 2a2vA18 THR 24 HG23 0.05 0.02 -0.01 -0.04 1.22 1.24 2a2vA18 LEU 25 H 0.21 -0.02 -0.02 -0.55 8.37 7.99 2a2vA18 LEU 25 HA 0.10 0.24 0.70 -0.75 4.35 4.64 2a2vA18 LEU 25 HB2 0.38 -0.10 0.03 -0.04 1.64 1.90 2a2vA18 LEU 25 HB3 0.15 0.06 0.00 -0.04 1.64 1.81 2a2vA18 LEU 25 HG 0.07 0.11 -0.12 -0.04 1.64 1.65 2a2vA18 LEU 25 HD13 0.08 -0.03 -0.07 -0.04 0.93 0.87 2a2vA18 LEU 25 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 2a2vA18 LYS 26 H 0.11 0.04 -0.33 -0.55 8.42 7.68 2a2vA18 LYS 26 HA 0.03 0.23 0.22 -0.75 4.32 4.05 2a2vA18 LYS 26 HB2 0.08 0.22 -0.15 -0.04 1.87 1.98 2a2vA18 LYS 26 HB3 0.05 0.20 0.26 -0.04 1.79 2.26 2a2vA18 LYS 26 HG2 0.04 0.00 -0.22 -0.04 1.46 1.24 2a2vA18 LYS 26 HG3 0.04 -0.01 -0.20 -0.04 1.46 1.26 2a2vA18 LYS 26 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 2a2vA18 LYS 26 HD3 0.02 0.12 0.13 -0.04 1.68 1.91 2a2vA18 LYS 26 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2a2vA18 LYS 26 HE3 0.01 -0.05 0.04 -0.04 2.99 2.95 2a2vA18 TYR 27 H 0.03 0.02 -0.03 -0.55 8.29 7.76 2a2vA18 TYR 27 HA 0.04 0.11 0.75 -0.75 4.56 4.71 2a2vA18 TYR 27 HB2 0.08 -0.02 -0.15 -0.04 3.06 2.93 2a2vA18 TYR 27 HB3 0.07 0.17 -0.38 -0.04 2.98 2.80 2a2vA18 TYR 27 HD2 0.05 -0.04 -0.17 -0.04 7.15 6.94 2a2vA18 TYR 27 HE2 0.05 -0.04 -0.05 -0.04 6.85 6.77 2a2vA18 CYS 28 H 0.11 0.07 -0.00 -0.55 8.50 8.13 2a2vA18 CYS 28 HA -0.15 0.19 0.17 -0.75 4.58 4.04 2a2vA18 CYS 28 HB2 0.05 0.16 -0.10 -0.04 2.97 3.04 2a2vA18 CYS 28 HB3 -0.01 0.02 -0.27 -0.04 2.97 2.67 2a2vA18 ALA 29 H -0.18 0.46 0.15 -0.55 8.40 8.29 2a2vA18 ALA 29 HA 0.06 0.08 0.87 -0.75 4.34 4.60 2a2vA18 ALA 29 HB3 -0.11 0.02 0.05 -0.04 1.41 1.33 2a2vA18 TRP 30 H 0.20 0.10 0.13 -0.55 7.97 7.85 2a2vA18 TRP 30 HA -0.02 0.38 0.55 -0.75 4.62 4.77 2a2vA18 TRP 30 HB2 -0.04 -0.02 0.10 -0.04 3.23 3.23 2a2vA18 TRP 30 HB3 0.04 -0.05 0.20 -0.04 3.23 3.38 2a2vA18 TRP 30 HD1 0.03 -0.23 -0.22 -0.04 7.22 6.76 2a2vA18 TRP 30 HE1 0.05 0.09 -0.19 -0.04 10.20 10.10 2a2vA18 TRP 30 HE3 -0.01 -0.06 -0.08 -0.04 7.59 7.40 2a2vA18 TRP 30 HZ2 0.10 0.02 -0.05 -0.04 7.44 7.48 2a2vA18 TRP 30 HZ3 -0.01 -0.02 -0.05 -0.04 7.13 7.01 2a2vA18 TRP 30 HH2 0.01 -0.02 -0.04 -0.04 7.19 7.10 2a2vA18 ASP 31 H -0.49 0.84 0.34 -0.55 8.40 8.54 2a2vA18 ASP 31 HA -0.35 0.07 0.87 -0.75 4.63 4.46 2a2vA18 ASP 31 HB2 -0.27 0.04 0.15 -0.04 2.71 2.60 2a2vA18 ASP 31 HB3 -0.26 -0.02 0.21 -0.04 2.70 2.59 2a2vA18 GLY 32 H 0.01 0.14 -0.19 -0.55 8.43 7.84 2a2vA18 GLY 32 HA2 -0.23 0.19 0.63 -0.51 4.01 4.10 2a2vA18 GLY 32 HA3 -0.16 0.04 0.30 -0.51 4.01 3.68 2a2vA18 THR 33 H 0.00 -0.06 0.02 -0.55 8.28 7.69 2a2vA18 THR 33 HA 0.16 0.23 0.77 -0.75 4.39 4.79 2a2vA18 THR 33 HB 0.44 -0.10 0.06 -0.04 4.32 4.67 2a2vA18 THR 33 HG23 0.20 0.02 -0.11 -0.04 1.22 1.29 2a2vA18 PHE 34 H -0.06 0.01 0.08 -0.55 8.34 7.82 2a2vA18 PHE 34 HA 0.04 0.29 0.71 -0.75 4.62 4.91 2a2vA18 PHE 34 HB2 0.05 0.05 0.06 -0.04 3.15 3.26 2a2vA18 PHE 34 HB3 0.06 0.02 -0.11 -0.04 3.06 2.99 2a2vA18 PHE 34 HD2 0.09 -0.02 0.04 -0.04 7.28 7.35 2a2vA18 PHE 34 HE2 0.12 0.01 0.05 -0.04 7.38 7.52 2a2vA18 PHE 34 HZ 0.12 -0.01 0.03 -0.04 7.32 7.42