============================================================================= 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 -1.247 2.990 -7.432 -99.200 -91.000 HIS 18 0.900 -4.974 8.514 4.765 -99.200 -91.000 TYR 27 0.840 -2.529 -3.355 -4.553 -99.200 -91.000 TRP 30 1.040 -3.344 7.963 0.096 -99.200 -91.000 TRP6 30 1.020 -1.104 8.669 0.570 -99.200 -91.000 PHE 34 1.000 -8.092 5.455 -4.531 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2vA16 GLU 1 HA 0.01 -0.08 0.14 -0.75 4.29 3.60 2a2vA16 GLU 1 HB2 0.02 -0.01 0.01 -0.04 2.09 2.07 2a2vA16 GLU 1 HB3 0.02 0.08 -0.02 -0.04 1.99 2.03 2a2vA16 GLU 1 HG2 0.01 -0.03 0.05 -0.04 2.34 2.34 2a2vA16 GLU 1 HG3 0.01 0.00 0.02 -0.04 2.34 2.34 2a2vA16 CYS 2 H 0.01 -0.00 0.04 -0.55 8.50 8.00 2a2vA16 CYS 2 HA 0.00 0.09 0.31 -0.75 4.58 4.23 2a2vA16 CYS 2 HB2 -0.01 -0.04 -0.29 -0.04 2.97 2.59 2a2vA16 CYS 2 HB3 -0.00 -0.00 -0.01 -0.04 2.97 2.92 2a2vA16 ARG 3 H -0.00 0.11 0.17 -0.55 8.46 8.18 2a2vA16 ARG 3 HA 0.03 0.13 0.49 -0.75 4.34 4.23 2a2vA16 ARG 3 HB2 0.00 0.27 0.43 -0.04 1.90 2.56 2a2vA16 ARG 3 HB3 0.02 -0.10 0.02 -0.04 1.80 1.70 2a2vA16 ARG 3 HG2 0.03 0.10 0.07 -0.04 1.67 1.82 2a2vA16 ARG 3 HG3 0.03 -0.06 0.10 -0.04 1.67 1.71 2a2vA16 ARG 3 HD2 0.02 0.03 0.01 -0.04 3.22 3.23 2a2vA16 ARG 3 HD3 0.01 0.20 0.19 -0.04 3.22 3.58 2a2vA16 LYS 4 H 0.05 0.14 0.12 -0.55 8.42 8.18 2a2vA16 LYS 4 HA 0.12 0.15 0.73 -0.75 4.32 4.57 2a2vA16 LYS 4 HB2 0.06 0.05 0.06 -0.04 1.87 2.00 2a2vA16 LYS 4 HB3 0.07 0.11 0.04 -0.04 1.79 1.97 2a2vA16 LYS 4 HG2 0.08 -0.05 0.07 -0.04 1.46 1.52 2a2vA16 LYS 4 HG3 0.13 0.03 0.02 -0.04 1.46 1.59 2a2vA16 LYS 4 HD2 0.06 0.07 -0.06 -0.04 1.69 1.72 2a2vA16 LYS 4 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 2a2vA16 LYS 4 HE2 0.09 -0.02 -0.03 -0.04 2.99 2.98 2a2vA16 LYS 4 HE3 0.05 0.02 -0.03 -0.04 2.99 2.99 2a2vA16 MET 5 H 0.06 0.12 0.09 -0.55 8.47 8.20 2a2vA16 MET 5 HA -0.20 -0.00 0.38 -0.75 4.52 3.95 2a2vA16 MET 5 HB2 -0.11 0.02 0.16 -0.04 2.15 2.17 2a2vA16 MET 5 HB3 -1.05 0.06 0.00 -0.04 2.03 1.01 2a2vA16 MET 5 HG2 -0.16 -0.06 0.09 -0.04 2.63 2.46 2a2vA16 MET 5 HG3 0.26 -0.01 0.01 -0.04 2.56 2.78 2a2vA16 MET 5 HE3 -0.05 0.01 0.03 -0.04 2.10 2.05 2a2vA16 PHE 6 H -0.29 0.25 0.22 -0.55 8.34 7.97 2a2vA16 PHE 6 HA 0.22 -0.01 0.32 -0.75 4.62 4.39 2a2vA16 PHE 6 HB2 0.08 0.19 0.09 -0.04 3.15 3.48 2a2vA16 PHE 6 HB3 0.06 -0.00 0.15 -0.04 3.06 3.23 2a2vA16 PHE 6 HD2 0.14 0.07 -0.06 -0.04 7.28 7.38 2a2vA16 PHE 6 HE2 0.17 0.01 -0.00 -0.04 7.38 7.52 2a2vA16 PHE 6 HZ 0.20 0.00 0.01 -0.04 7.32 7.49 2a2vA16 GLY 7 H 0.13 0.02 -0.15 -0.55 8.43 7.88 2a2vA16 GLY 7 HA2 0.11 0.20 0.75 -0.51 4.01 4.57 2a2vA16 GLY 7 HA3 0.08 -0.04 0.27 -0.51 4.01 3.81 2a2vA16 GLY 8 H 0.10 -0.08 0.06 -0.55 8.43 7.96 2a2vA16 GLY 8 HA2 0.13 0.07 0.54 -0.51 4.01 4.24 2a2vA16 GLY 8 HA3 0.08 0.23 0.83 -0.51 4.01 4.65 2a2vA16 CYS 9 H 0.07 0.56 0.08 -0.55 8.50 8.66 2a2vA16 CYS 9 HA 0.02 0.20 0.67 -0.75 4.58 4.72 2a2vA16 CYS 9 HB2 -0.02 -0.04 -0.02 -0.04 2.97 2.85 2a2vA16 CYS 9 HB3 -0.00 0.10 -0.29 -0.04 2.97 2.74 2a2vA16 SER 10 H -0.01 0.05 0.09 -0.55 8.46 8.04 2a2vA16 SER 10 HA 0.01 0.26 0.83 -0.75 4.49 4.84 2a2vA16 SER 10 HB2 0.00 -0.08 0.08 -0.04 3.95 3.91 2a2vA16 SER 10 HB3 0.00 0.02 -0.02 -0.04 3.93 3.90 2a2vA16 VAL 11 H -0.01 0.03 0.11 -0.55 8.24 7.81 2a2vA16 VAL 11 HA -0.02 0.26 0.76 -0.75 4.13 4.37 2a2vA16 VAL 11 HB -0.02 -0.03 0.06 -0.04 2.12 2.09 2a2vA16 VAL 11 HG13 -0.01 0.04 -0.08 -0.04 0.97 0.88 2a2vA16 VAL 11 HG23 -0.02 -0.03 -0.15 -0.04 0.95 0.71 2a2vA16 ASP 12 H -0.04 0.21 0.10 -0.55 8.40 8.13 2a2vA16 ASP 12 HA -0.07 -0.10 0.40 -0.75 4.63 4.10 2a2vA16 ASP 12 HB2 -0.05 -0.02 0.14 -0.04 2.71 2.74 2a2vA16 ASP 12 HB3 -0.07 0.04 0.04 -0.04 2.70 2.67 2a2vA16 SER 13 H -0.04 0.04 -0.35 -0.55 8.46 7.55 2a2vA16 SER 13 HA -0.06 0.17 0.62 -0.75 4.49 4.46 2a2vA16 SER 13 HB2 -0.03 -0.04 0.12 -0.04 3.95 3.96 2a2vA16 SER 13 HB3 -0.04 0.05 0.18 -0.04 3.93 4.09 2a2vA16 ASP 14 H -0.05 0.38 -0.32 -0.55 8.40 7.86 2a2vA16 ASP 14 HA -0.02 0.20 0.83 -0.75 4.63 4.88 2a2vA16 ASP 14 HB2 -0.03 0.11 -0.11 -0.04 2.71 2.64 2a2vA16 ASP 14 HB3 -0.02 -0.05 0.02 -0.04 2.70 2.61 2a2vA16 CYS 15 H -0.06 0.18 0.13 -0.55 8.50 8.20 2a2vA16 CYS 15 HA -0.03 -0.06 0.88 -0.75 4.58 4.62 2a2vA16 CYS 15 HB2 -0.09 0.17 -0.06 -0.04 2.97 2.94 2a2vA16 CYS 15 HB3 -0.07 -0.01 0.01 -0.04 2.97 2.87 2a2vA16 CYS 16 H -0.04 0.36 0.12 -0.55 8.50 8.38 2a2vA16 CYS 16 HA -0.05 0.07 0.49 -0.75 4.58 4.33 2a2vA16 CYS 16 HB2 0.01 0.23 0.11 -0.04 2.97 3.28 2a2vA16 CYS 16 HB3 -0.05 0.06 0.08 -0.04 2.97 3.02 2a2vA16 ALA 17 H -0.10 0.08 0.14 -0.55 8.40 7.97 2a2vA16 ALA 17 HA -0.19 0.08 0.43 -0.75 4.34 3.90 2a2vA16 ALA 17 HB3 -0.08 0.02 0.09 -0.04 1.41 1.40 2a2vA16 HIS 18 H -0.37 0.16 0.13 -0.55 8.41 7.79 2a2vA16 HIS 18 HA -0.45 0.07 0.28 -0.75 4.63 3.77 2a2vA16 HIS 18 HB2 -1.11 0.15 -0.66 -0.04 3.26 1.60 2a2vA16 HIS 18 HB3 -2.12 -0.13 0.09 -0.04 3.20 1.01 2a2vA16 HIS 18 HD2 -0.12 -0.02 -0.11 -0.04 6.97 6.68 2a2vA16 HIS 18 HE1 -0.02 0.12 0.07 -0.04 7.75 7.88 2a2vA16 LEU 19 H -0.37 0.28 -0.59 -0.55 8.37 7.14 2a2vA16 LEU 19 HA -0.29 0.08 0.59 -0.75 4.35 3.97 2a2vA16 LEU 19 HB2 -0.23 0.36 -0.14 -0.04 1.64 1.59 2a2vA16 LEU 19 HB3 -0.14 -0.10 -0.22 -0.04 1.64 1.14 2a2vA16 LEU 19 HG -0.31 -0.00 -0.42 -0.04 1.64 0.86 2a2vA16 LEU 19 HD13 -0.33 0.04 -0.26 -0.04 0.93 0.35 2a2vA16 LEU 19 HD23 0.03 -0.04 -0.40 -0.04 0.89 0.44 2a2vA16 GLY 20 H -0.20 0.33 0.03 -0.55 8.43 8.05 2a2vA16 GLY 20 HA2 -0.14 0.21 0.91 -0.51 4.01 4.47 2a2vA16 GLY 20 HA3 -0.15 0.06 0.27 -0.51 4.01 3.68 2a2vA16 CYS 21 H -0.11 0.15 0.06 -0.55 8.50 8.05 2a2vA16 CYS 21 HA -0.17 -0.01 0.02 -0.75 4.58 3.66 2a2vA16 CYS 21 HB2 -0.07 0.08 -0.26 -0.04 2.97 2.67 2a2vA16 CYS 21 HB3 -0.07 -0.00 -0.56 -0.04 2.97 2.30 2a2vA16 LYS 22 H -0.24 0.18 0.01 -0.55 8.42 7.82 2a2vA16 LYS 22 HA -0.12 0.10 0.45 -0.75 4.32 4.00 2a2vA16 LYS 22 HB2 -0.52 0.19 0.13 -0.04 1.87 1.62 2a2vA16 LYS 22 HB3 0.04 -0.15 -0.19 -0.04 1.79 1.45 2a2vA16 LYS 22 HG2 0.27 -0.04 0.01 -0.04 1.46 1.66 2a2vA16 LYS 22 HG3 0.05 -0.12 -0.02 -0.04 1.46 1.34 2a2vA16 LYS 22 HD2 -0.09 0.10 0.02 -0.04 1.69 1.68 2a2vA16 LYS 22 HD3 0.07 0.01 -0.01 -0.04 1.68 1.71 2a2vA16 LYS 22 HE2 0.06 -0.09 0.05 -0.04 2.99 2.97 2a2vA16 LYS 22 HE3 0.05 0.05 0.01 -0.04 2.99 3.06 2a2vA16 PRO 23 HA -0.01 0.15 0.39 -0.51 4.44 4.46 2a2vA16 PRO 23 HB2 0.00 0.04 0.01 -0.04 2.28 2.29 2a2vA16 PRO 23 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 2a2vA16 PRO 23 HG2 0.01 -0.08 0.15 -0.04 2.03 2.07 2a2vA16 PRO 23 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 2a2vA16 PRO 23 HD2 -0.01 0.01 0.21 -0.04 3.68 3.85 2a2vA16 PRO 23 HD3 -0.04 0.25 0.21 -0.04 3.65 4.03 2a2vA16 THR 24 H 0.03 0.03 0.02 -0.55 8.28 7.81 2a2vA16 THR 24 HA 0.03 0.11 0.51 -0.75 4.39 4.28 2a2vA16 THR 24 HB 0.06 -0.04 0.04 -0.04 4.32 4.34 2a2vA16 THR 24 HG23 0.03 0.01 0.02 -0.04 1.22 1.23 2a2vA16 LEU 25 H 0.09 -0.12 -0.21 -0.55 8.37 7.58 2a2vA16 LEU 25 HA 0.09 0.17 0.52 -0.75 4.35 4.38 2a2vA16 LEU 25 HB2 0.23 -0.04 0.07 -0.04 1.64 1.85 2a2vA16 LEU 25 HB3 0.43 -0.12 0.11 -0.04 1.64 2.03 2a2vA16 LEU 25 HG 0.09 0.10 0.05 -0.04 1.64 1.84 2a2vA16 LEU 25 HD13 0.07 0.01 -0.04 -0.04 0.93 0.93 2a2vA16 LEU 25 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 2a2vA16 LYS 26 H 0.24 0.05 0.02 -0.55 8.42 8.18 2a2vA16 LYS 26 HA 0.06 0.30 0.62 -0.75 4.32 4.55 2a2vA16 LYS 26 HB2 0.06 0.16 0.29 -0.04 1.87 2.34 2a2vA16 LYS 26 HB3 0.06 0.13 -0.12 -0.04 1.79 1.82 2a2vA16 LYS 26 HG2 0.12 -0.09 0.01 -0.04 1.46 1.46 2a2vA16 LYS 26 HG3 0.07 0.01 0.05 -0.04 1.46 1.55 2a2vA16 LYS 26 HD2 0.06 0.15 -0.23 -0.04 1.69 1.63 2a2vA16 LYS 26 HD3 0.07 -0.08 -0.05 -0.04 1.68 1.58 2a2vA16 LYS 26 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 2a2vA16 LYS 26 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 2a2vA16 TYR 27 H 0.12 0.18 0.07 -0.55 8.29 8.11 2a2vA16 TYR 27 HA 0.04 -0.00 0.81 -0.75 4.56 4.66 2a2vA16 TYR 27 HB2 0.11 0.01 0.00 -0.04 3.06 3.14 2a2vA16 TYR 27 HB3 0.07 0.04 -0.26 -0.04 2.98 2.78 2a2vA16 TYR 27 HD2 0.13 -0.08 -0.04 -0.04 7.15 7.12 2a2vA16 TYR 27 HE2 0.17 -0.01 -0.05 -0.04 6.85 6.91 2a2vA16 CYS 28 H 0.04 0.02 0.06 -0.55 8.50 8.08 2a2vA16 CYS 28 HA -0.23 0.31 0.26 -0.75 4.58 4.16 2a2vA16 CYS 28 HB2 -0.03 -0.02 -0.03 -0.04 2.97 2.84 2a2vA16 CYS 28 HB3 -0.10 -0.01 -0.32 -0.04 2.97 2.50 2a2vA16 ALA 29 H -0.21 0.48 0.12 -0.55 8.40 8.24 2a2vA16 ALA 29 HA 0.00 0.07 0.89 -0.75 4.34 4.54 2a2vA16 ALA 29 HB3 -0.09 0.03 -0.01 -0.04 1.41 1.30 2a2vA16 TRP 30 H 0.08 0.08 0.08 -0.55 7.97 7.67 2a2vA16 TRP 30 HA -0.11 0.39 0.50 -0.75 4.62 4.65 2a2vA16 TRP 30 HB2 -0.15 -0.03 0.14 -0.04 3.23 3.15 2a2vA16 TRP 30 HB3 -0.17 -0.07 0.19 -0.04 3.23 3.14 2a2vA16 TRP 30 HD1 -0.17 -0.37 -0.20 -0.04 7.22 6.43 2a2vA16 TRP 30 HE1 -0.40 -0.01 -0.05 -0.04 10.20 9.70 2a2vA16 TRP 30 HE3 -0.09 -0.09 -0.06 -0.04 7.59 7.31 2a2vA16 TRP 30 HZ2 -0.15 -0.02 -0.05 -0.04 7.44 7.18 2a2vA16 TRP 30 HZ3 -0.03 -0.02 -0.03 -0.04 7.13 7.00 2a2vA16 TRP 30 HH2 -0.03 -0.02 -0.03 -0.04 7.19 7.07 2a2vA16 ASP 31 H -0.30 0.65 0.33 -0.55 8.40 8.54 2a2vA16 ASP 31 HA -0.20 0.06 0.70 -0.75 4.63 4.44 2a2vA16 ASP 31 HB2 -0.16 0.07 0.13 -0.04 2.71 2.71 2a2vA16 ASP 31 HB3 -0.12 -0.04 0.24 -0.04 2.70 2.74 2a2vA16 GLY 32 H 0.18 0.14 -0.32 -0.55 8.43 7.88 2a2vA16 GLY 32 HA2 0.21 0.23 0.79 -0.51 4.01 4.73 2a2vA16 GLY 32 HA3 0.23 -0.03 0.31 -0.51 4.01 4.01 2a2vA16 THR 33 H 0.16 0.06 0.11 -0.55 8.28 8.07 2a2vA16 THR 33 HA 0.11 0.17 0.54 -0.75 4.39 4.46 2a2vA16 THR 33 HB 0.30 -0.05 0.10 -0.04 4.32 4.63 2a2vA16 THR 33 HG23 0.12 0.02 -0.04 -0.04 1.22 1.28 2a2vA16 PHE 34 H 0.08 -0.07 -0.12 -0.55 8.34 7.68 2a2vA16 PHE 34 HA 0.07 0.27 0.60 -0.75 4.62 4.81 2a2vA16 PHE 34 HB2 0.07 0.04 0.02 -0.04 3.15 3.24 2a2vA16 PHE 34 HB3 0.06 0.00 -0.22 -0.04 3.06 2.86 2a2vA16 PHE 34 HD2 0.09 -0.05 0.02 -0.04 7.28 7.29 2a2vA16 PHE 34 HE2 0.13 -0.03 0.03 -0.04 7.38 7.47 2a2vA16 PHE 34 HZ 0.21 -0.05 0.05 -0.04 7.32 7.48