============================================================================= 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 -0.560 2.081 -8.521 -99.200 -91.000 HIS 18 0.900 -2.886 9.381 5.002 -99.200 -91.000 TYR 27 0.840 -1.633 -2.559 -4.692 -99.200 -91.000 TRP 30 1.040 -3.974 7.424 -0.353 -99.200 -91.000 TRP6 30 1.020 -1.827 8.346 0.174 -99.200 -91.000 PHE 34 1.000 -8.451 7.123 -3.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2vA14 GLU 1 HA 0.02 -0.10 0.19 -0.75 4.29 3.64 2a2vA14 GLU 1 HB2 0.01 -0.03 0.05 -0.04 2.09 2.08 2a2vA14 GLU 1 HB3 0.02 0.00 0.03 -0.04 1.99 2.00 2a2vA14 GLU 1 HG2 0.02 0.04 -0.04 -0.04 2.34 2.32 2a2vA14 GLU 1 HG3 0.02 -0.03 0.01 -0.04 2.34 2.30 2a2vA14 CYS 2 H 0.01 0.02 0.04 -0.55 8.50 8.03 2a2vA14 CYS 2 HA -0.00 0.13 0.41 -0.75 4.58 4.36 2a2vA14 CYS 2 HB2 -0.02 0.02 -0.31 -0.04 2.97 2.62 2a2vA14 CYS 2 HB3 -0.01 0.01 -0.02 -0.04 2.97 2.91 2a2vA14 ARG 3 H -0.00 0.27 0.17 -0.55 8.46 8.35 2a2vA14 ARG 3 HA 0.04 0.10 0.48 -0.75 4.34 4.20 2a2vA14 ARG 3 HB2 0.01 0.29 0.28 -0.04 1.90 2.43 2a2vA14 ARG 3 HB3 0.00 -0.17 0.04 -0.04 1.80 1.63 2a2vA14 ARG 3 HG2 0.04 -0.17 0.05 -0.04 1.67 1.55 2a2vA14 ARG 3 HG3 0.04 0.06 0.09 -0.04 1.67 1.82 2a2vA14 ARG 3 HD2 0.01 0.07 -0.03 -0.04 3.22 3.24 2a2vA14 ARG 3 HD3 0.04 -0.16 -0.10 -0.04 3.22 2.96 2a2vA14 LYS 4 H 0.07 0.19 0.12 -0.55 8.42 8.24 2a2vA14 LYS 4 HA 0.11 0.12 0.78 -0.75 4.32 4.58 2a2vA14 LYS 4 HB2 0.10 0.06 0.02 -0.04 1.87 2.01 2a2vA14 LYS 4 HB3 0.13 -0.00 0.09 -0.04 1.79 1.97 2a2vA14 LYS 4 HG2 0.28 -0.05 0.02 -0.04 1.46 1.66 2a2vA14 LYS 4 HG3 0.15 0.06 -0.19 -0.04 1.46 1.43 2a2vA14 LYS 4 HD2 0.09 0.06 -0.06 -0.04 1.69 1.74 2a2vA14 LYS 4 HD3 0.12 -0.02 -0.02 -0.04 1.68 1.71 2a2vA14 LYS 4 HE2 0.15 -0.04 -0.04 -0.04 2.99 3.02 2a2vA14 LYS 4 HE3 0.09 0.03 -0.12 -0.04 2.99 2.95 2a2vA14 MET 5 H 0.15 0.08 0.07 -0.55 8.47 8.23 2a2vA14 MET 5 HA -0.14 0.29 0.41 -0.75 4.52 4.32 2a2vA14 MET 5 HB2 -0.03 -0.02 0.16 -0.04 2.15 2.22 2a2vA14 MET 5 HB3 -0.53 0.07 -0.02 -0.04 2.03 1.50 2a2vA14 MET 5 HG2 -0.04 -0.11 0.14 -0.04 2.63 2.58 2a2vA14 MET 5 HG3 -0.14 0.03 0.10 -0.04 2.56 2.51 2a2vA14 MET 5 HE3 -0.21 0.00 0.12 -0.04 2.10 1.98 2a2vA14 PHE 6 H -0.04 0.19 0.18 -0.55 8.34 8.12 2a2vA14 PHE 6 HA 0.16 -0.02 0.30 -0.75 4.62 4.31 2a2vA14 PHE 6 HB2 0.06 0.24 0.03 -0.04 3.15 3.45 2a2vA14 PHE 6 HB3 0.02 0.01 0.18 -0.04 3.06 3.22 2a2vA14 PHE 6 HD2 -0.04 0.05 -0.07 -0.04 7.28 7.18 2a2vA14 PHE 6 HE2 -0.03 0.00 -0.01 -0.04 7.38 7.30 2a2vA14 PHE 6 HZ -0.01 0.00 0.00 -0.04 7.32 7.27 2a2vA14 GLY 7 H 0.24 -0.12 -0.11 -0.55 8.43 7.90 2a2vA14 GLY 7 HA2 0.12 0.22 0.78 -0.51 4.01 4.62 2a2vA14 GLY 7 HA3 0.10 -0.08 0.36 -0.51 4.01 3.88 2a2vA14 GLY 8 H 0.08 -0.06 0.02 -0.55 8.43 7.93 2a2vA14 GLY 8 HA2 0.12 0.32 0.59 -0.51 4.01 4.52 2a2vA14 GLY 8 HA3 0.07 0.16 0.69 -0.51 4.01 4.43 2a2vA14 CYS 9 H 0.05 0.45 -0.03 -0.55 8.50 8.42 2a2vA14 CYS 9 HA 0.02 0.16 0.57 -0.75 4.58 4.57 2a2vA14 CYS 9 HB2 -0.01 -0.09 0.02 -0.04 2.97 2.85 2a2vA14 CYS 9 HB3 0.00 0.19 -0.24 -0.04 2.97 2.88 2a2vA14 SER 10 H -0.00 0.05 0.09 -0.55 8.46 8.05 2a2vA14 SER 10 HA 0.00 0.26 0.82 -0.75 4.49 4.82 2a2vA14 SER 10 HB2 -0.00 0.02 -0.02 -0.04 3.95 3.91 2a2vA14 SER 10 HB3 0.01 0.09 -0.09 -0.04 3.93 3.89 2a2vA14 VAL 11 H -0.01 0.05 0.14 -0.55 8.24 7.86 2a2vA14 VAL 11 HA -0.02 0.17 0.61 -0.75 4.13 4.13 2a2vA14 VAL 11 HB -0.02 -0.02 0.07 -0.04 2.12 2.11 2a2vA14 VAL 11 HG13 -0.01 0.03 0.01 -0.04 0.97 0.96 2a2vA14 VAL 11 HG23 -0.02 0.00 -0.02 -0.04 0.95 0.87 2a2vA14 ASP 12 H -0.04 0.23 0.17 -0.55 8.40 8.22 2a2vA14 ASP 12 HA -0.07 -0.21 0.40 -0.75 4.63 4.00 2a2vA14 ASP 12 HB2 -0.05 0.05 0.18 -0.04 2.71 2.85 2a2vA14 ASP 12 HB3 -0.06 0.05 0.01 -0.04 2.70 2.67 2a2vA14 SER 13 H -0.04 -0.01 -0.61 -0.55 8.46 7.25 2a2vA14 SER 13 HA -0.06 0.19 0.56 -0.75 4.49 4.43 2a2vA14 SER 13 HB2 -0.03 -0.08 0.04 -0.04 3.95 3.84 2a2vA14 SER 13 HB3 -0.03 0.05 0.17 -0.04 3.93 4.08 2a2vA14 ASP 14 H -0.05 0.22 -0.62 -0.55 8.40 7.40 2a2vA14 ASP 14 HA -0.02 0.21 0.81 -0.75 4.63 4.87 2a2vA14 ASP 14 HB2 -0.03 0.22 0.04 -0.04 2.71 2.90 2a2vA14 ASP 14 HB3 -0.02 -0.02 0.04 -0.04 2.70 2.67 2a2vA14 CYS 15 H -0.06 0.20 -0.08 -0.55 8.50 8.00 2a2vA14 CYS 15 HA -0.03 0.07 0.90 -0.75 4.58 4.77 2a2vA14 CYS 15 HB2 -0.11 0.25 -0.14 -0.04 2.97 2.92 2a2vA14 CYS 15 HB3 -0.07 0.03 -0.10 -0.04 2.97 2.80 2a2vA14 CYS 16 H -0.05 0.51 0.14 -0.55 8.50 8.56 2a2vA14 CYS 16 HA -0.08 0.08 0.47 -0.75 4.58 4.29 2a2vA14 CYS 16 HB2 0.02 0.13 0.03 -0.04 2.97 3.11 2a2vA14 CYS 16 HB3 -0.05 0.06 0.03 -0.04 2.97 2.98 2a2vA14 ALA 17 H -0.22 0.07 0.13 -0.55 8.40 7.84 2a2vA14 ALA 17 HA -0.39 0.08 0.41 -0.75 4.34 3.69 2a2vA14 ALA 17 HB3 -0.65 0.01 0.10 -0.04 1.41 0.83 2a2vA14 HIS 18 H -0.46 0.16 0.13 -0.55 8.41 7.70 2a2vA14 HIS 18 HA -0.44 0.04 0.26 -0.75 4.63 3.74 2a2vA14 HIS 18 HB2 -2.18 0.23 0.13 -0.04 3.26 1.41 2a2vA14 HIS 18 HB3 -1.04 -0.15 0.13 -0.04 3.20 2.10 2a2vA14 HIS 18 HD2 -0.16 0.05 -0.00 -0.04 6.97 6.81 2a2vA14 HIS 18 HE1 0.07 0.02 -0.06 -0.04 7.75 7.74 2a2vA14 LEU 19 H -0.40 0.31 -0.52 -0.55 8.37 7.22 2a2vA14 LEU 19 HA -0.29 0.14 0.62 -0.75 4.35 4.07 2a2vA14 LEU 19 HB2 -0.25 0.35 -0.17 -0.04 1.64 1.54 2a2vA14 LEU 19 HB3 -0.15 -0.12 -0.28 -0.04 1.64 1.05 2a2vA14 LEU 19 HG -0.33 0.05 -0.45 -0.04 1.64 0.87 2a2vA14 LEU 19 HD13 0.09 0.02 -0.05 -0.04 0.93 0.95 2a2vA14 LEU 19 HD23 0.04 -0.07 -0.56 -0.04 0.89 0.26 2a2vA14 GLY 20 H -0.19 0.47 0.11 -0.55 8.43 8.28 2a2vA14 GLY 20 HA2 -0.13 0.20 0.92 -0.51 4.01 4.50 2a2vA14 GLY 20 HA3 -0.12 0.06 0.24 -0.51 4.01 3.68 2a2vA14 CYS 21 H -0.10 0.13 -0.06 -0.55 8.50 7.91 2a2vA14 CYS 21 HA -0.16 -0.04 -0.14 -0.75 4.58 3.49 2a2vA14 CYS 21 HB2 -0.05 0.02 -0.46 -0.04 2.97 2.44 2a2vA14 CYS 21 HB3 -0.04 0.16 -0.61 -0.04 2.97 2.44 2a2vA14 LYS 22 H -0.28 0.68 0.31 -0.55 8.42 8.58 2a2vA14 LYS 22 HA -0.07 0.13 0.43 -0.75 4.32 4.06 2a2vA14 LYS 22 HB2 -0.35 0.23 0.23 -0.04 1.87 1.93 2a2vA14 LYS 22 HB3 0.19 -0.31 0.17 -0.04 1.79 1.80 2a2vA14 LYS 22 HG2 0.27 -0.05 0.09 -0.04 1.46 1.73 2a2vA14 LYS 22 HG3 0.08 -0.13 0.12 -0.04 1.46 1.48 2a2vA14 LYS 22 HD2 -0.04 0.10 0.08 -0.04 1.69 1.79 2a2vA14 LYS 22 HD3 0.06 0.02 0.05 -0.04 1.68 1.78 2a2vA14 LYS 22 HE2 0.06 -0.05 0.06 -0.04 2.99 3.02 2a2vA14 LYS 22 HE3 0.04 0.06 0.03 -0.04 2.99 3.08 2a2vA14 PRO 23 HA 0.01 0.18 0.44 -0.51 4.44 4.56 2a2vA14 PRO 23 HB2 0.01 0.04 0.04 -0.04 2.28 2.32 2a2vA14 PRO 23 HB3 -0.00 0.06 0.12 -0.04 2.02 2.16 2a2vA14 PRO 23 HG2 0.02 0.01 0.06 -0.04 2.03 2.07 2a2vA14 PRO 23 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 2a2vA14 PRO 23 HD2 0.01 0.00 0.25 -0.04 3.68 3.90 2a2vA14 PRO 23 HD3 -0.02 0.24 0.22 -0.04 3.65 4.05 2a2vA14 THR 24 H 0.06 -0.04 -0.24 -0.55 8.28 7.51 2a2vA14 THR 24 HA 0.04 0.23 0.75 -0.75 4.39 4.66 2a2vA14 THR 24 HB 0.07 -0.15 0.15 -0.04 4.32 4.36 2a2vA14 THR 24 HG23 0.04 0.02 -0.05 -0.04 1.22 1.18 2a2vA14 LEU 25 H 0.15 -0.00 0.04 -0.55 8.37 8.00 2a2vA14 LEU 25 HA 0.06 0.15 0.44 -0.75 4.35 4.25 2a2vA14 LEU 25 HB2 0.26 -0.10 0.11 -0.04 1.64 1.87 2a2vA14 LEU 25 HB3 0.10 0.02 -0.09 -0.04 1.64 1.63 2a2vA14 LEU 25 HG 0.01 0.01 -0.03 -0.04 1.64 1.58 2a2vA14 LEU 25 HD13 -0.16 -0.00 -0.01 -0.04 0.93 0.71 2a2vA14 LEU 25 HD23 -0.08 0.02 0.01 -0.04 0.89 0.80 2a2vA14 LYS 26 H 0.14 -0.02 -0.43 -0.55 8.42 7.55 2a2vA14 LYS 26 HA 0.06 0.29 0.29 -0.75 4.32 4.21 2a2vA14 LYS 26 HB2 0.07 0.23 0.10 -0.04 1.87 2.23 2a2vA14 LYS 26 HB3 0.05 0.02 0.16 -0.04 1.79 1.98 2a2vA14 LYS 26 HG2 0.05 0.04 -0.28 -0.04 1.46 1.22 2a2vA14 LYS 26 HG3 0.05 0.10 -0.45 -0.04 1.46 1.12 2a2vA14 LYS 26 HD2 0.03 -0.04 -0.07 -0.04 1.69 1.57 2a2vA14 LYS 26 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.61 2a2vA14 LYS 26 HE2 0.02 -0.08 -0.02 -0.04 2.99 2.86 2a2vA14 LYS 26 HE3 0.02 0.11 -0.04 -0.04 2.99 3.04 2a2vA14 TYR 27 H 0.17 0.05 0.03 -0.55 8.29 7.99 2a2vA14 TYR 27 HA 0.02 0.02 0.69 -0.75 4.56 4.52 2a2vA14 TYR 27 HB2 0.06 -0.02 -0.19 -0.04 3.06 2.86 2a2vA14 TYR 27 HB3 0.04 0.22 -0.51 -0.04 2.98 2.70 2a2vA14 TYR 27 HD2 0.00 -0.16 -0.08 -0.04 7.15 6.88 2a2vA14 TYR 27 HE2 -0.15 -0.04 0.01 -0.04 6.85 6.63 2a2vA14 CYS 28 H -0.01 0.05 -0.00 -0.55 8.50 7.99 2a2vA14 CYS 28 HA -0.24 0.07 -0.09 -0.75 4.58 3.57 2a2vA14 CYS 28 HB2 -0.04 0.22 -0.34 -0.04 2.97 2.77 2a2vA14 CYS 28 HB3 -0.10 0.02 -0.38 -0.04 2.97 2.47 2a2vA14 ALA 29 H -0.36 0.65 0.21 -0.55 8.40 8.36 2a2vA14 ALA 29 HA -0.34 0.07 0.87 -0.75 4.34 4.19 2a2vA14 ALA 29 HB3 -0.36 0.04 0.09 -0.04 1.41 1.14 2a2vA14 TRP 30 H 0.03 0.11 0.13 -0.55 7.97 7.70 2a2vA14 TRP 30 HA -0.02 0.39 0.63 -0.75 4.62 4.87 2a2vA14 TRP 30 HB2 -0.12 -0.04 0.16 -0.04 3.23 3.18 2a2vA14 TRP 30 HB3 -0.22 -0.02 0.22 -0.04 3.23 3.17 2a2vA14 TRP 30 HD1 0.48 -0.20 -0.15 -0.04 7.22 7.31 2a2vA14 TRP 30 HE1 0.05 -0.06 0.04 -0.04 10.20 10.19 2a2vA14 TRP 30 HE3 -0.01 -0.11 -0.04 -0.04 7.59 7.39 2a2vA14 TRP 30 HZ2 0.09 -0.02 -0.03 -0.04 7.44 7.44 2a2vA14 TRP 30 HZ3 0.05 -0.02 -0.03 -0.04 7.13 7.08 2a2vA14 TRP 30 HH2 0.17 -0.01 -0.03 -0.04 7.19 7.28 2a2vA14 ASP 31 H -0.18 0.52 0.26 -0.55 8.40 8.45 2a2vA14 ASP 31 HA 0.30 0.14 0.81 -0.75 4.63 5.12 2a2vA14 ASP 31 HB2 -0.04 0.00 0.07 -0.04 2.71 2.70 2a2vA14 ASP 31 HB3 0.04 0.04 0.17 -0.04 2.70 2.91 2a2vA14 GLY 32 H 0.45 0.07 -0.08 -0.55 8.43 8.32 2a2vA14 GLY 32 HA2 0.00 0.18 0.70 -0.51 4.01 4.38 2a2vA14 GLY 32 HA3 0.06 -0.01 0.36 -0.51 4.01 3.91 2a2vA14 THR 33 H 0.13 0.03 0.08 -0.55 8.28 7.97 2a2vA14 THR 33 HA -0.09 0.21 0.68 -0.75 4.39 4.45 2a2vA14 THR 33 HB -0.55 -0.02 0.02 -0.04 4.32 3.74 2a2vA14 THR 33 HG23 -0.22 0.01 0.06 -0.04 1.22 1.03 2a2vA14 PHE 34 H 0.20 -0.08 -0.33 -0.55 8.34 7.57 2a2vA14 PHE 34 HA 0.05 0.18 0.42 -0.75 4.62 4.52 2a2vA14 PHE 34 HB2 0.11 0.04 0.11 -0.04 3.15 3.37 2a2vA14 PHE 34 HB3 0.07 0.04 0.06 -0.04 3.06 3.19 2a2vA14 PHE 34 HD2 0.21 -0.07 -0.06 -0.04 7.28 7.32 2a2vA14 PHE 34 HE2 -0.05 -0.01 -0.02 -0.04 7.38 7.27 2a2vA14 PHE 34 HZ -0.11 0.01 -0.01 -0.04 7.32 7.17