============================================================================= 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 -0.732 1.130 -8.500 -99.200 -91.000 HIS 18 0.900 -3.247 9.005 5.410 -99.200 -91.000 TYR 27 0.840 -1.967 -2.922 -4.550 -99.200 -91.000 TRP 30 1.040 -3.725 7.456 -0.461 -99.200 -91.000 TRP6 30 1.020 -1.659 8.240 0.464 -99.200 -91.000 PHE 34 1.000 -9.232 6.536 -4.200 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2vA6 GLU 1 HA 0.01 -0.13 0.19 -0.75 4.29 3.60 2a2vA6 GLU 1 HB2 0.01 -0.03 0.05 -0.04 2.09 2.08 2a2vA6 GLU 1 HB3 0.02 0.09 -0.08 -0.04 1.99 1.98 2a2vA6 GLU 1 HG2 0.02 -0.00 0.00 -0.04 2.34 2.32 2a2vA6 GLU 1 HG3 0.02 -0.06 0.04 -0.04 2.34 2.30 2a2vA6 CYS 2 H 0.01 -0.01 0.02 -0.55 8.50 7.97 2a2vA6 CYS 2 HA 0.01 0.15 0.32 -0.75 4.58 4.30 2a2vA6 CYS 2 HB2 -0.00 -0.04 -0.57 -0.04 2.97 2.31 2a2vA6 CYS 2 HB3 -0.00 0.03 -0.10 -0.04 2.97 2.86 2a2vA6 ARG 3 H 0.01 0.16 0.09 -0.55 8.46 8.17 2a2vA6 ARG 3 HA 0.04 0.16 0.71 -0.75 4.34 4.49 2a2vA6 ARG 3 HB2 0.02 0.32 0.34 -0.04 1.90 2.53 2a2vA6 ARG 3 HB3 0.03 -0.13 -0.01 -0.04 1.80 1.66 2a2vA6 ARG 3 HG2 0.05 0.00 -0.09 -0.04 1.67 1.59 2a2vA6 ARG 3 HG3 0.04 -0.00 0.03 -0.04 1.67 1.70 2a2vA6 ARG 3 HD2 0.02 0.07 0.09 -0.04 3.22 3.36 2a2vA6 ARG 3 HD3 0.03 0.00 0.02 -0.04 3.22 3.23 2a2vA6 LYS 4 H 0.06 0.20 0.10 -0.55 8.42 8.23 2a2vA6 LYS 4 HA 0.13 0.08 0.62 -0.75 4.32 4.40 2a2vA6 LYS 4 HB2 0.06 0.10 0.06 -0.04 1.87 2.06 2a2vA6 LYS 4 HB3 0.07 -0.12 0.16 -0.04 1.79 1.85 2a2vA6 LYS 4 HG2 0.12 -0.03 -0.19 -0.04 1.46 1.31 2a2vA6 LYS 4 HG3 0.06 0.10 -0.07 -0.04 1.46 1.52 2a2vA6 LYS 4 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 2a2vA6 LYS 4 HD3 0.05 -0.03 0.00 -0.04 1.68 1.66 2a2vA6 LYS 4 HE2 0.05 0.05 -0.04 -0.04 2.99 3.00 2a2vA6 LYS 4 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 2a2vA6 MET 5 H 0.06 0.08 0.09 -0.55 8.47 8.16 2a2vA6 MET 5 HA -0.11 0.24 0.44 -0.75 4.52 4.34 2a2vA6 MET 5 HB2 -0.11 -0.00 0.15 -0.04 2.15 2.14 2a2vA6 MET 5 HB3 -0.74 0.04 0.03 -0.04 2.03 1.33 2a2vA6 MET 5 HG2 -0.10 -0.10 0.17 -0.04 2.63 2.56 2a2vA6 MET 5 HG3 0.13 -0.02 0.09 -0.04 2.56 2.73 2a2vA6 MET 5 HE3 -0.35 0.00 0.06 -0.04 2.10 1.76 2a2vA6 PHE 6 H -0.01 0.22 0.21 -0.55 8.34 8.21 2a2vA6 PHE 6 HA 0.16 -0.03 0.32 -0.75 4.62 4.31 2a2vA6 PHE 6 HB2 0.07 0.23 -0.03 -0.04 3.15 3.37 2a2vA6 PHE 6 HB3 0.03 0.01 0.16 -0.04 3.06 3.21 2a2vA6 PHE 6 HD2 -0.04 0.03 -0.04 -0.04 7.28 7.19 2a2vA6 PHE 6 HE2 -0.03 0.00 -0.01 -0.04 7.38 7.30 2a2vA6 PHE 6 HZ 0.07 0.01 0.00 -0.04 7.32 7.36 2a2vA6 GLY 7 H 0.20 -0.09 -0.06 -0.55 8.43 7.93 2a2vA6 GLY 7 HA2 0.12 0.20 0.82 -0.51 4.01 4.63 2a2vA6 GLY 7 HA3 0.10 -0.01 0.24 -0.51 4.01 3.83 2a2vA6 GLY 8 H 0.17 -0.33 0.09 -0.55 8.43 7.82 2a2vA6 GLY 8 HA2 0.14 0.23 0.56 -0.51 4.01 4.43 2a2vA6 GLY 8 HA3 0.09 0.22 0.81 -0.51 4.01 4.61 2a2vA6 CYS 9 H 0.08 0.71 -0.04 -0.55 8.50 8.70 2a2vA6 CYS 9 HA 0.02 0.16 0.55 -0.75 4.58 4.56 2a2vA6 CYS 9 HB2 0.00 0.17 -0.41 -0.04 2.97 2.70 2a2vA6 CYS 9 HB3 -0.02 -0.18 -0.48 -0.04 2.97 2.25 2a2vA6 SER 10 H 0.00 0.10 0.03 -0.55 8.46 8.04 2a2vA6 SER 10 HA 0.01 0.23 0.79 -0.75 4.49 4.77 2a2vA6 SER 10 HB2 0.01 0.04 -0.05 -0.04 3.95 3.92 2a2vA6 SER 10 HB3 0.00 -0.09 0.12 -0.04 3.93 3.93 2a2vA6 VAL 11 H -0.01 0.08 0.08 -0.55 8.24 7.84 2a2vA6 VAL 11 HA -0.02 0.21 0.76 -0.75 4.13 4.32 2a2vA6 VAL 11 HB -0.02 -0.02 0.04 -0.04 2.12 2.08 2a2vA6 VAL 11 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 2a2vA6 VAL 11 HG23 -0.02 -0.00 -0.07 -0.04 0.95 0.82 2a2vA6 ASP 12 H -0.04 0.23 0.13 -0.55 8.40 8.17 2a2vA6 ASP 12 HA -0.07 -0.20 0.37 -0.75 4.63 3.97 2a2vA6 ASP 12 HB2 -0.05 0.01 0.16 -0.04 2.71 2.79 2a2vA6 ASP 12 HB3 -0.07 0.06 0.01 -0.04 2.70 2.66 2a2vA6 SER 13 H -0.04 -0.01 -0.65 -0.55 8.46 7.22 2a2vA6 SER 13 HA -0.06 0.15 0.61 -0.75 4.49 4.44 2a2vA6 SER 13 HB2 -0.04 -0.05 0.05 -0.04 3.95 3.87 2a2vA6 SER 13 HB3 -0.03 0.01 0.15 -0.04 3.93 4.01 2a2vA6 ASP 14 H -0.05 0.33 -0.34 -0.55 8.40 7.79 2a2vA6 ASP 14 HA -0.02 0.16 0.67 -0.75 4.63 4.68 2a2vA6 ASP 14 HB2 -0.02 0.16 -0.17 -0.04 2.71 2.64 2a2vA6 ASP 14 HB3 -0.01 -0.04 0.10 -0.04 2.70 2.71 2a2vA6 CYS 15 H -0.05 0.18 0.17 -0.55 8.50 8.25 2a2vA6 CYS 15 HA -0.01 -0.01 0.95 -0.75 4.58 4.76 2a2vA6 CYS 15 HB2 -0.08 0.17 -0.02 -0.04 2.97 2.99 2a2vA6 CYS 15 HB3 -0.03 0.08 0.06 -0.04 2.97 3.04 2a2vA6 CYS 16 H 0.02 0.65 0.14 -0.55 8.50 8.75 2a2vA6 CYS 16 HA -0.02 0.04 0.39 -0.75 4.58 4.23 2a2vA6 CYS 16 HB2 0.17 0.03 -0.04 -0.04 2.97 3.09 2a2vA6 CYS 16 HB3 0.11 -0.08 0.09 -0.04 2.97 3.04 2a2vA6 ALA 17 H -0.08 0.07 0.11 -0.55 8.40 7.95 2a2vA6 ALA 17 HA -0.36 0.06 0.41 -0.75 4.34 3.69 2a2vA6 ALA 17 HB3 -0.47 0.01 0.07 -0.04 1.41 0.98 2a2vA6 HIS 18 H -0.61 0.14 0.14 -0.55 8.41 7.53 2a2vA6 HIS 18 HA -0.55 0.03 0.26 -0.75 4.63 3.61 2a2vA6 HIS 18 HB2 -2.62 0.26 0.05 -0.04 3.26 0.90 2a2vA6 HIS 18 HB3 -1.28 -0.11 0.14 -0.04 3.20 1.90 2a2vA6 HIS 18 HD2 0.15 0.04 -0.15 -0.04 6.97 6.96 2a2vA6 HIS 18 HE1 -0.08 0.04 -0.01 -0.04 7.75 7.65 2a2vA6 LEU 19 H -0.37 0.22 -0.30 -0.55 8.37 7.37 2a2vA6 LEU 19 HA -0.28 0.13 0.58 -0.75 4.35 4.03 2a2vA6 LEU 19 HB2 -0.17 0.40 -0.20 -0.04 1.64 1.63 2a2vA6 LEU 19 HB3 -0.10 -0.11 -0.23 -0.04 1.64 1.16 2a2vA6 LEU 19 HG -0.07 0.12 -0.52 -0.04 1.64 1.12 2a2vA6 LEU 19 HD13 0.23 0.00 -0.10 -0.04 0.93 1.02 2a2vA6 LEU 19 HD23 0.10 -0.05 -0.52 -0.04 0.89 0.38 2a2vA6 GLY 20 H -0.22 0.53 0.11 -0.55 8.43 8.31 2a2vA6 GLY 20 HA2 -0.14 0.17 0.86 -0.51 4.01 4.39 2a2vA6 GLY 20 HA3 -0.16 0.06 0.28 -0.51 4.01 3.68 2a2vA6 CYS 21 H -0.11 0.14 0.04 -0.55 8.50 8.02 2a2vA6 CYS 21 HA -0.17 0.08 0.05 -0.75 4.58 3.79 2a2vA6 CYS 21 HB2 -0.07 -0.11 -0.43 -0.04 2.97 2.32 2a2vA6 CYS 21 HB3 -0.05 0.12 -0.70 -0.04 2.97 2.29 2a2vA6 LYS 22 H -0.34 0.64 0.37 -0.55 8.42 8.54 2a2vA6 LYS 22 HA -0.07 0.11 0.45 -0.75 4.32 4.06 2a2vA6 LYS 22 HB2 -0.15 -0.09 0.24 -0.04 1.87 1.83 2a2vA6 LYS 22 HB3 0.10 -0.18 0.10 -0.04 1.79 1.77 2a2vA6 LYS 22 HG2 -0.29 0.16 0.11 -0.04 1.46 1.40 2a2vA6 LYS 22 HG3 -0.38 -0.02 0.06 -0.04 1.46 1.08 2a2vA6 LYS 22 HD2 0.06 0.01 0.03 -0.04 1.69 1.75 2a2vA6 LYS 22 HD3 0.04 -0.08 0.08 -0.04 1.68 1.68 2a2vA6 LYS 22 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 2a2vA6 LYS 22 HE3 -0.08 0.04 -0.05 -0.04 2.99 2.86 2a2vA6 PRO 23 HA 0.01 0.21 0.47 -0.51 4.44 4.62 2a2vA6 PRO 23 HB2 0.01 0.04 0.02 -0.04 2.28 2.31 2a2vA6 PRO 23 HB3 -0.00 0.06 0.12 -0.04 2.02 2.17 2a2vA6 PRO 23 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 2a2vA6 PRO 23 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 2a2vA6 PRO 23 HD2 0.00 0.01 0.25 -0.04 3.68 3.90 2a2vA6 PRO 23 HD3 -0.03 0.25 0.26 -0.04 3.65 4.09 2a2vA6 THR 24 H 0.06 0.02 -0.15 -0.55 8.28 7.66 2a2vA6 THR 24 HA 0.05 0.16 0.53 -0.75 4.39 4.37 2a2vA6 THR 24 HB 0.10 -0.14 0.14 -0.04 4.32 4.38 2a2vA6 THR 24 HG23 0.05 0.02 -0.07 -0.04 1.22 1.18 2a2vA6 LEU 25 H 0.19 -0.02 -0.03 -0.55 8.37 7.96 2a2vA6 LEU 25 HA 0.08 0.18 0.56 -0.75 4.35 4.41 2a2vA6 LEU 25 HB2 0.31 -0.10 0.07 -0.04 1.64 1.89 2a2vA6 LEU 25 HB3 0.10 0.01 -0.09 -0.04 1.64 1.62 2a2vA6 LEU 25 HG 0.03 0.05 -0.07 -0.04 1.64 1.61 2a2vA6 LEU 25 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2a2vA6 LEU 25 HD23 -0.10 0.01 -0.01 -0.04 0.89 0.75 2a2vA6 LYS 26 H 0.16 0.01 -0.36 -0.55 8.42 7.67 2a2vA6 LYS 26 HA 0.07 0.28 0.35 -0.75 4.32 4.26 2a2vA6 LYS 26 HB2 0.08 0.04 -0.72 -0.04 1.87 1.22 2a2vA6 LYS 26 HB3 0.08 -0.10 0.30 -0.04 1.79 2.03 2a2vA6 LYS 26 HG2 0.04 -0.07 0.03 -0.04 1.46 1.41 2a2vA6 LYS 26 HG3 0.04 0.06 0.08 -0.04 1.46 1.59 2a2vA6 LYS 26 HD2 0.04 -0.03 -0.08 -0.04 1.69 1.57 2a2vA6 LYS 26 HD3 0.03 -0.07 -0.02 -0.04 1.68 1.58 2a2vA6 LYS 26 HE2 0.03 -0.00 0.02 -0.04 2.99 2.99 2a2vA6 LYS 26 HE3 0.05 -0.09 -0.39 -0.04 2.99 2.52 2a2vA6 TYR 27 H 0.13 0.13 0.08 -0.55 8.29 8.08 2a2vA6 TYR 27 HA 0.04 -0.03 0.75 -0.75 4.56 4.57 2a2vA6 TYR 27 HB2 0.12 -0.13 0.05 -0.04 3.06 3.07 2a2vA6 TYR 27 HB3 0.09 0.23 -0.44 -0.04 2.98 2.82 2a2vA6 TYR 27 HD2 0.06 -0.15 -0.11 -0.04 7.15 6.91 2a2vA6 TYR 27 HE2 -0.00 -0.03 -0.02 -0.04 6.85 6.76 2a2vA6 CYS 28 H 0.05 -0.01 0.03 -0.55 8.50 8.02 2a2vA6 CYS 28 HA -0.22 0.10 0.07 -0.75 4.58 3.78 2a2vA6 CYS 28 HB2 -0.00 0.12 -0.22 -0.04 2.97 2.82 2a2vA6 CYS 28 HB3 -0.06 0.03 -0.27 -0.04 2.97 2.63 2a2vA6 ALA 29 H -0.34 0.59 0.14 -0.55 8.40 8.24 2a2vA6 ALA 29 HA -0.15 0.09 0.86 -0.75 4.34 4.39 2a2vA6 ALA 29 HB3 -0.32 0.05 0.09 -0.04 1.41 1.19 2a2vA6 TRP 30 H 0.10 0.13 0.10 -0.55 7.97 7.76 2a2vA6 TRP 30 HA -0.12 0.42 0.68 -0.75 4.62 4.84 2a2vA6 TRP 30 HB2 -0.09 -0.05 0.14 -0.04 3.23 3.18 2a2vA6 TRP 30 HB3 -0.10 -0.02 0.26 -0.04 3.23 3.33 2a2vA6 TRP 30 HD1 -0.19 -0.10 -0.14 -0.04 7.22 6.75 2a2vA6 TRP 30 HE1 -0.05 -0.08 0.03 -0.04 10.20 10.06 2a2vA6 TRP 30 HE3 -0.03 -0.11 -0.09 -0.04 7.59 7.32 2a2vA6 TRP 30 HZ2 0.11 -0.05 -0.03 -0.04 7.44 7.43 2a2vA6 TRP 30 HZ3 0.01 -0.08 -0.07 -0.04 7.13 6.95 2a2vA6 TRP 30 HH2 0.13 -0.07 -0.05 -0.04 7.19 7.16 2a2vA6 ASP 31 H -0.35 0.29 0.19 -0.55 8.40 7.98 2a2vA6 ASP 31 HA -0.47 0.46 0.82 -0.75 4.63 4.69 2a2vA6 ASP 31 HB2 -0.19 0.01 0.06 -0.04 2.71 2.55 2a2vA6 ASP 31 HB3 -0.17 -0.03 0.16 -0.04 2.70 2.61 2a2vA6 GLY 32 H -0.18 0.11 -0.13 -0.55 8.43 7.69 2a2vA6 GLY 32 HA2 -0.19 0.15 0.64 -0.51 4.01 4.09 2a2vA6 GLY 32 HA3 -0.20 -0.01 0.33 -0.51 4.01 3.61 2a2vA6 THR 33 H 0.11 0.03 0.08 -0.55 8.28 7.94 2a2vA6 THR 33 HA 0.05 0.15 0.59 -0.75 4.39 4.43 2a2vA6 THR 33 HB 0.18 0.03 -0.02 -0.04 4.32 4.48 2a2vA6 THR 33 HG23 0.09 -0.00 -0.02 -0.04 1.22 1.25 2a2vA6 PHE 34 H -0.01 0.03 -0.13 -0.55 8.34 7.68 2a2vA6 PHE 34 HA 0.03 0.28 0.61 -0.75 4.62 4.80 2a2vA6 PHE 34 HB2 0.04 0.04 0.02 -0.04 3.15 3.22 2a2vA6 PHE 34 HB3 0.04 0.01 -0.20 -0.04 3.06 2.87 2a2vA6 PHE 34 HD2 0.07 -0.04 0.02 -0.04 7.28 7.29 2a2vA6 PHE 34 HE2 0.08 -0.02 0.04 -0.04 7.38 7.44 2a2vA6 PHE 34 HZ 0.07 -0.01 0.06 -0.04 7.32 7.40