============================================================================= 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 -1.685 0.067 -7.596 -99.200 -91.000 HIS 18 0.900 -3.132 9.185 4.280 -99.200 -91.000 TYR 27 0.840 -1.856 -3.271 -5.196 -99.200 -91.000 TRP 30 1.040 -2.801 7.361 -1.068 -99.200 -91.000 TRP6 30 1.020 -0.500 8.028 -1.020 -99.200 -91.000 PHE 34 1.000 -12.561 6.375 1.792 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2vA8 GLU 1 HA -0.00 -0.13 0.20 -0.75 4.29 3.60 2a2vA8 GLU 1 HB2 0.01 -0.05 0.05 -0.04 2.09 2.05 2a2vA8 GLU 1 HB3 0.01 0.04 -0.02 -0.04 1.99 1.98 2a2vA8 GLU 1 HG2 0.01 -0.08 0.05 -0.04 2.34 2.27 2a2vA8 GLU 1 HG3 0.01 -0.05 0.03 -0.04 2.34 2.28 2a2vA8 CYS 2 H -0.01 -0.02 0.05 -0.55 8.50 7.98 2a2vA8 CYS 2 HA -0.03 0.15 0.36 -0.75 4.58 4.31 2a2vA8 CYS 2 HB2 -0.07 -0.09 -0.20 -0.04 2.97 2.58 2a2vA8 CYS 2 HB3 -0.05 0.00 -0.00 -0.04 2.97 2.88 2a2vA8 ARG 3 H -0.04 -0.09 0.15 -0.55 8.46 7.93 2a2vA8 ARG 3 HA 0.02 0.23 0.72 -0.75 4.34 4.56 2a2vA8 ARG 3 HB2 -0.02 0.22 0.30 -0.04 1.90 2.36 2a2vA8 ARG 3 HB3 -0.01 -0.10 0.10 -0.04 1.80 1.75 2a2vA8 ARG 3 HG2 0.04 -0.04 0.07 -0.04 1.67 1.70 2a2vA8 ARG 3 HG3 0.03 -0.05 0.19 -0.04 1.67 1.81 2a2vA8 ARG 3 HD2 -0.00 -0.01 0.08 -0.04 3.22 3.25 2a2vA8 ARG 3 HD3 0.02 0.11 0.07 -0.04 3.22 3.38 2a2vA8 LYS 4 H 0.08 0.20 0.16 -0.55 8.42 8.30 2a2vA8 LYS 4 HA 0.23 0.18 0.82 -0.75 4.32 4.79 2a2vA8 LYS 4 HB2 0.12 0.04 0.04 -0.04 1.87 2.02 2a2vA8 LYS 4 HB3 0.19 0.03 0.08 -0.04 1.79 2.04 2a2vA8 LYS 4 HG2 0.13 0.01 -0.02 -0.04 1.46 1.54 2a2vA8 LYS 4 HG3 0.24 -0.02 0.04 -0.04 1.46 1.68 2a2vA8 LYS 4 HD2 0.10 0.13 -0.40 -0.04 1.69 1.48 2a2vA8 LYS 4 HD3 0.08 -0.06 -0.37 -0.04 1.68 1.28 2a2vA8 LYS 4 HE2 0.06 0.02 -0.06 -0.04 2.99 2.97 2a2vA8 LYS 4 HE3 0.08 -0.04 -0.05 -0.04 2.99 2.94 2a2vA8 MET 5 H 0.43 0.13 0.11 -0.55 8.47 8.59 2a2vA8 MET 5 HA 0.42 0.01 0.41 -0.75 4.52 4.61 2a2vA8 MET 5 HB2 0.46 -0.00 0.17 -0.04 2.15 2.73 2a2vA8 MET 5 HB3 0.28 0.05 0.09 -0.04 2.03 2.42 2a2vA8 MET 5 HG2 0.64 -0.00 0.13 -0.04 2.63 3.35 2a2vA8 MET 5 HG3 0.54 -0.03 0.11 -0.04 2.56 3.14 2a2vA8 MET 5 HE3 -0.12 0.00 0.03 -0.04 2.10 1.97 2a2vA8 PHE 6 H 0.19 0.43 0.30 -0.55 8.34 8.71 2a2vA8 PHE 6 HA 0.27 -0.06 0.36 -0.75 4.62 4.44 2a2vA8 PHE 6 HB2 0.05 0.12 -0.40 -0.04 3.15 2.88 2a2vA8 PHE 6 HB3 -0.04 0.00 0.23 -0.04 3.06 3.22 2a2vA8 PHE 6 HD2 -0.17 -0.05 -0.02 -0.04 7.28 7.00 2a2vA8 PHE 6 HE2 -0.28 -0.00 0.01 -0.04 7.38 7.07 2a2vA8 PHE 6 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 2a2vA8 GLY 7 H 0.16 0.21 -0.20 -0.55 8.43 8.05 2a2vA8 GLY 7 HA2 0.12 0.20 0.79 -0.51 4.01 4.61 2a2vA8 GLY 7 HA3 0.10 -0.09 0.31 -0.51 4.01 3.82 2a2vA8 GLY 8 H 0.14 -0.08 -0.28 -0.55 8.43 7.66 2a2vA8 GLY 8 HA2 0.09 0.32 0.60 -0.51 4.01 4.51 2a2vA8 GLY 8 HA3 0.06 0.13 0.52 -0.51 4.01 4.21 2a2vA8 CYS 9 H 0.02 0.48 -0.01 -0.55 8.50 8.44 2a2vA8 CYS 9 HA -0.02 0.22 0.51 -0.75 4.58 4.53 2a2vA8 CYS 9 HB2 -0.07 0.01 -0.15 -0.04 2.97 2.71 2a2vA8 CYS 9 HB3 -0.06 -0.08 -0.61 -0.04 2.97 2.17 2a2vA8 SER 10 H -0.04 0.06 0.06 -0.55 8.46 7.99 2a2vA8 SER 10 HA -0.02 0.24 0.82 -0.75 4.49 4.77 2a2vA8 SER 10 HB2 -0.02 -0.00 -0.12 -0.04 3.95 3.77 2a2vA8 SER 10 HB3 -0.02 -0.03 0.00 -0.04 3.93 3.84 2a2vA8 VAL 11 H -0.04 0.07 0.10 -0.55 8.24 7.82 2a2vA8 VAL 11 HA -0.04 0.28 0.77 -0.75 4.13 4.39 2a2vA8 VAL 11 HB -0.04 -0.02 -0.12 -0.04 2.12 1.90 2a2vA8 VAL 11 HG13 -0.03 0.01 0.07 -0.04 0.97 0.98 2a2vA8 VAL 11 HG23 -0.03 0.07 -0.25 -0.04 0.95 0.70 2a2vA8 ASP 12 H -0.05 0.20 0.11 -0.55 8.40 8.12 2a2vA8 ASP 12 HA -0.08 -0.05 0.47 -0.75 4.63 4.22 2a2vA8 ASP 12 HB2 -0.05 -0.03 0.17 -0.04 2.71 2.76 2a2vA8 ASP 12 HB3 -0.05 0.06 0.05 -0.04 2.70 2.72 2a2vA8 SER 13 H -0.05 0.05 -0.20 -0.55 8.46 7.72 2a2vA8 SER 13 HA -0.07 0.19 0.61 -0.75 4.49 4.47 2a2vA8 SER 13 HB2 -0.04 -0.04 0.08 -0.04 3.95 3.90 2a2vA8 SER 13 HB3 -0.04 0.00 0.14 -0.04 3.93 3.99 2a2vA8 ASP 14 H -0.07 0.39 -0.47 -0.55 8.40 7.70 2a2vA8 ASP 14 HA -0.04 0.23 0.83 -0.75 4.63 4.89 2a2vA8 ASP 14 HB2 -0.05 0.02 -0.02 -0.04 2.71 2.61 2a2vA8 ASP 14 HB3 -0.05 -0.02 0.04 -0.04 2.70 2.63 2a2vA8 CYS 15 H -0.09 0.17 0.11 -0.55 8.50 8.15 2a2vA8 CYS 15 HA -0.06 0.03 0.90 -0.75 4.58 4.69 2a2vA8 CYS 15 HB2 -0.14 0.18 -0.05 -0.04 2.97 2.92 2a2vA8 CYS 15 HB3 -0.12 -0.05 -0.03 -0.04 2.97 2.72 2a2vA8 CYS 16 H -0.14 0.21 0.08 -0.55 8.50 8.11 2a2vA8 CYS 16 HA -0.14 0.06 0.44 -0.75 4.58 4.18 2a2vA8 CYS 16 HB2 -0.12 0.37 0.19 -0.04 2.97 3.37 2a2vA8 CYS 16 HB3 -0.30 0.07 0.05 -0.04 2.97 2.75 2a2vA8 ALA 17 H -0.29 0.07 0.13 -0.55 8.40 7.77 2a2vA8 ALA 17 HA -0.40 0.07 0.41 -0.75 4.34 3.66 2a2vA8 ALA 17 HB3 -0.70 0.01 0.09 -0.04 1.41 0.77 2a2vA8 HIS 18 H -0.40 0.15 0.13 -0.55 8.41 7.74 2a2vA8 HIS 18 HA -0.24 0.12 0.21 -0.75 4.63 3.97 2a2vA8 HIS 18 HB2 -1.15 0.20 0.10 -0.04 3.26 2.37 2a2vA8 HIS 18 HB3 -0.26 -0.12 -0.04 -0.04 3.20 2.74 2a2vA8 HIS 18 HD2 -0.07 0.08 0.01 -0.04 6.97 6.95 2a2vA8 HIS 18 HE1 0.07 0.02 -0.05 -0.04 7.75 7.73 2a2vA8 LEU 19 H -0.35 0.24 -0.39 -0.55 8.37 7.33 2a2vA8 LEU 19 HA -0.27 0.12 0.53 -0.75 4.35 3.99 2a2vA8 LEU 19 HB2 -0.35 0.39 -0.22 -0.04 1.64 1.42 2a2vA8 LEU 19 HB3 -0.20 -0.10 -0.25 -0.04 1.64 1.04 2a2vA8 LEU 19 HG -0.86 0.08 -0.54 -0.04 1.64 0.27 2a2vA8 LEU 19 HD13 -0.62 -0.01 -0.27 -0.04 0.93 -0.01 2a2vA8 LEU 19 HD23 0.06 -0.03 -0.46 -0.04 0.89 0.42 2a2vA8 GLY 20 H -0.13 0.43 -0.01 -0.55 8.43 8.17 2a2vA8 GLY 20 HA2 -0.12 0.19 0.91 -0.51 4.01 4.48 2a2vA8 GLY 20 HA3 -0.10 0.06 0.29 -0.51 4.01 3.75 2a2vA8 CYS 21 H -0.12 0.17 0.04 -0.55 8.50 8.04 2a2vA8 CYS 21 HA -0.22 0.00 0.06 -0.75 4.58 3.67 2a2vA8 CYS 21 HB2 -0.10 0.07 -0.18 -0.04 2.97 2.71 2a2vA8 CYS 21 HB3 -0.10 -0.08 -0.47 -0.04 2.97 2.28 2a2vA8 LYS 22 H -0.32 0.15 -0.01 -0.55 8.42 7.68 2a2vA8 LYS 22 HA -0.18 0.16 0.62 -0.75 4.32 4.17 2a2vA8 LYS 22 HB2 -0.32 -0.21 0.00 -0.04 1.87 1.30 2a2vA8 LYS 22 HB3 -0.16 -0.15 -0.02 -0.04 1.79 1.43 2a2vA8 LYS 22 HG2 -0.64 0.10 -0.07 -0.04 1.46 0.82 2a2vA8 LYS 22 HG3 -1.64 -0.04 0.01 -0.04 1.46 -0.26 2a2vA8 LYS 22 HD2 -0.12 -0.02 -0.02 -0.04 1.69 1.49 2a2vA8 LYS 22 HD3 -0.13 -0.04 0.02 -0.04 1.68 1.48 2a2vA8 LYS 22 HE2 -0.11 0.02 -0.03 -0.04 2.99 2.82 2a2vA8 LYS 22 HE3 -0.29 0.05 -0.05 -0.04 2.99 2.66 2a2vA8 PRO 23 HA -0.04 0.16 0.39 -0.51 4.44 4.44 2a2vA8 PRO 23 HB2 -0.02 0.05 0.00 -0.04 2.28 2.27 2a2vA8 PRO 23 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 2a2vA8 PRO 23 HG2 -0.03 -0.06 0.14 -0.04 2.03 2.04 2a2vA8 PRO 23 HG3 -0.03 0.07 0.09 -0.04 2.03 2.11 2a2vA8 PRO 23 HD2 -0.07 0.03 0.23 -0.04 3.68 3.82 2a2vA8 PRO 23 HD3 -0.07 0.28 0.21 -0.04 3.65 4.02 2a2vA8 THR 24 H -0.02 0.05 0.02 -0.55 8.28 7.78 2a2vA8 THR 24 HA 0.00 0.11 0.48 -0.75 4.39 4.22 2a2vA8 THR 24 HB 0.00 -0.02 0.10 -0.04 4.32 4.37 2a2vA8 THR 24 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.12 2a2vA8 LEU 25 H -0.01 -0.13 -0.41 -0.55 8.37 7.27 2a2vA8 LEU 25 HA 0.07 0.21 0.67 -0.75 4.35 4.54 2a2vA8 LEU 25 HB2 0.07 -0.06 0.02 -0.04 1.64 1.64 2a2vA8 LEU 25 HB3 0.24 -0.16 0.12 -0.04 1.64 1.80 2a2vA8 LEU 25 HG 0.11 0.08 -0.10 -0.04 1.64 1.69 2a2vA8 LEU 25 HD13 0.26 -0.00 -0.03 -0.04 0.93 1.12 2a2vA8 LEU 25 HD23 0.17 0.01 0.02 -0.04 0.89 1.05 2a2vA8 LYS 26 H 0.17 0.07 0.03 -0.55 8.42 8.14 2a2vA8 LYS 26 HA -0.01 0.33 0.69 -0.75 4.32 4.57 2a2vA8 LYS 26 HB2 0.06 -0.07 0.00 -0.04 1.87 1.83 2a2vA8 LYS 26 HB3 0.05 -0.04 0.27 -0.04 1.79 2.02 2a2vA8 LYS 26 HG2 0.02 -0.03 0.06 -0.04 1.46 1.46 2a2vA8 LYS 26 HG3 0.01 0.30 0.08 -0.04 1.46 1.81 2a2vA8 LYS 26 HD2 0.02 0.12 -0.14 -0.04 1.69 1.64 2a2vA8 LYS 26 HD3 0.04 -0.14 -0.28 -0.04 1.68 1.26 2a2vA8 LYS 26 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.90 2a2vA8 LYS 26 HE3 0.02 -0.02 0.00 -0.04 2.99 2.96 2a2vA8 TYR 27 H -0.17 0.21 0.04 -0.55 8.29 7.82 2a2vA8 TYR 27 HA -0.06 0.03 0.59 -0.75 4.56 4.36 2a2vA8 TYR 27 HB2 -0.10 -0.08 0.04 -0.04 3.06 2.88 2a2vA8 TYR 27 HB3 -0.03 0.05 -0.31 -0.04 2.98 2.64 2a2vA8 TYR 27 HD2 -0.43 -0.03 -0.14 -0.04 7.15 6.51 2a2vA8 TYR 27 HE2 -0.62 -0.00 -0.10 -0.04 6.85 6.08 2a2vA8 CYS 28 H -0.01 0.12 -0.08 -0.55 8.50 7.98 2a2vA8 CYS 28 HA -0.29 0.27 0.23 -0.75 4.58 4.04 2a2vA8 CYS 28 HB2 -0.04 0.04 -0.05 -0.04 2.97 2.88 2a2vA8 CYS 28 HB3 -0.11 -0.03 -0.36 -0.04 2.97 2.43 2a2vA8 ALA 29 H -0.26 0.77 0.18 -0.55 8.40 8.55 2a2vA8 ALA 29 HA 0.00 0.05 0.82 -0.75 4.34 4.46 2a2vA8 ALA 29 HB3 -0.09 0.03 0.07 -0.04 1.41 1.38 2a2vA8 TRP 30 H 0.35 0.07 0.14 -0.55 7.97 7.99 2a2vA8 TRP 30 HA 0.03 0.40 0.57 -0.75 4.62 4.87 2a2vA8 TRP 30 HB2 0.09 -0.08 0.16 -0.04 3.23 3.36 2a2vA8 TRP 30 HB3 0.07 -0.02 0.13 -0.04 3.23 3.37 2a2vA8 TRP 30 HD1 -0.03 -0.23 -0.14 -0.04 7.22 6.78 2a2vA8 TRP 30 HE1 -0.02 -0.07 0.02 -0.04 10.20 10.09 2a2vA8 TRP 30 HE3 0.07 -0.10 -0.02 -0.04 7.59 7.50 2a2vA8 TRP 30 HZ2 0.16 -0.03 -0.03 -0.04 7.44 7.50 2a2vA8 TRP 30 HZ3 0.05 -0.07 0.03 -0.04 7.13 7.09 2a2vA8 TRP 30 HH2 0.05 -0.00 -0.01 -0.04 7.19 7.20 2a2vA8 ASP 31 H -0.07 0.68 0.27 -0.55 8.40 8.73 2a2vA8 ASP 31 HA 0.03 0.13 0.70 -0.75 4.63 4.73 2a2vA8 ASP 31 HB2 0.03 0.09 -0.13 -0.04 2.71 2.66 2a2vA8 ASP 31 HB3 0.03 -0.04 0.20 -0.04 2.70 2.85 2a2vA8 GLY 32 H 0.28 0.07 0.02 -0.55 8.43 8.24 2a2vA8 GLY 32 HA2 -0.20 0.12 0.74 -0.51 4.01 4.17 2a2vA8 GLY 32 HA3 -0.12 -0.04 0.36 -0.51 4.01 3.70 2a2vA8 THR 33 H -0.13 -0.02 0.09 -0.55 8.28 7.68 2a2vA8 THR 33 HA -0.14 0.15 0.54 -0.75 4.39 4.19 2a2vA8 THR 33 HB -0.05 -0.00 0.11 -0.04 4.32 4.34 2a2vA8 THR 33 HG23 -0.06 0.02 -0.01 -0.04 1.22 1.12 2a2vA8 PHE 34 H 0.06 0.20 0.04 -0.55 8.34 8.08 2a2vA8 PHE 34 HA 0.03 0.23 0.54 -0.75 4.62 4.67 2a2vA8 PHE 34 HB2 0.02 -0.02 -0.02 -0.04 3.15 3.08 2a2vA8 PHE 34 HB3 0.02 0.01 0.03 -0.04 3.06 3.07 2a2vA8 PHE 34 HD2 0.02 -0.06 -0.07 -0.04 7.28 7.14 2a2vA8 PHE 34 HE2 0.03 -0.03 -0.04 -0.04 7.38 7.30 2a2vA8 PHE 34 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.25