============================================================================= 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 -0.902 1.496 -7.442 -99.200 -91.000 HIS 18 0.900 -3.932 8.799 4.773 -99.200 -91.000 TYR 27 0.840 -1.848 -3.653 -5.092 -99.200 -91.000 TRP 30 1.040 -3.793 7.390 -1.620 -99.200 -91.000 TRP6 30 1.020 -2.217 8.304 -0.066 -99.200 -91.000 PHE 34 1.000 -11.925 6.532 -0.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2vA9 GLU 1 HA 0.01 -0.08 0.18 -0.75 4.29 3.65 2a2vA9 GLU 1 HB2 0.01 -0.03 0.05 -0.04 2.09 2.07 2a2vA9 GLU 1 HB3 0.01 -0.01 0.11 -0.04 1.99 2.06 2a2vA9 GLU 1 HG2 0.01 0.05 -0.09 -0.04 2.34 2.28 2a2vA9 GLU 1 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 2a2vA9 CYS 2 H 0.01 0.04 0.05 -0.55 8.50 8.05 2a2vA9 CYS 2 HA 0.01 0.16 0.51 -0.75 4.58 4.51 2a2vA9 CYS 2 HB2 0.02 -0.05 -0.30 -0.04 2.97 2.59 2a2vA9 CYS 2 HB3 0.01 0.02 -0.06 -0.04 2.97 2.90 2a2vA9 ARG 3 H 0.02 0.20 0.21 -0.55 8.46 8.34 2a2vA9 ARG 3 HA 0.03 0.12 0.50 -0.75 4.34 4.24 2a2vA9 ARG 3 HB2 0.03 0.19 0.29 -0.04 1.90 2.37 2a2vA9 ARG 3 HB3 0.05 -0.08 0.06 -0.04 1.80 1.79 2a2vA9 ARG 3 HG2 0.03 0.03 0.00 -0.04 1.67 1.69 2a2vA9 ARG 3 HG3 0.04 0.09 0.01 -0.04 1.67 1.77 2a2vA9 ARG 3 HD2 0.05 0.17 -0.01 -0.04 3.22 3.38 2a2vA9 ARG 3 HD3 0.05 -0.16 0.11 -0.04 3.22 3.19 2a2vA9 LYS 4 H 0.04 0.16 0.10 -0.55 8.42 8.16 2a2vA9 LYS 4 HA 0.05 0.16 0.75 -0.75 4.32 4.54 2a2vA9 LYS 4 HB2 0.01 0.04 0.06 -0.04 1.87 1.94 2a2vA9 LYS 4 HB3 -0.03 0.01 0.10 -0.04 1.79 1.84 2a2vA9 LYS 4 HG2 -0.07 -0.03 0.04 -0.04 1.46 1.36 2a2vA9 LYS 4 HG3 0.01 0.05 -0.03 -0.04 1.46 1.44 2a2vA9 LYS 4 HD2 0.01 0.09 -0.11 -0.04 1.69 1.63 2a2vA9 LYS 4 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.63 2a2vA9 LYS 4 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.86 2a2vA9 LYS 4 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2a2vA9 MET 5 H -0.09 0.12 0.09 -0.55 8.47 8.04 2a2vA9 MET 5 HA -0.20 -0.03 0.37 -0.75 4.52 3.90 2a2vA9 MET 5 HB2 -0.27 -0.01 0.18 -0.04 2.15 2.01 2a2vA9 MET 5 HB3 -0.33 0.07 0.04 -0.04 2.03 1.77 2a2vA9 MET 5 HG2 -1.54 0.05 0.06 -0.04 2.63 1.16 2a2vA9 MET 5 HG3 -0.32 -0.14 0.16 -0.04 2.56 2.22 2a2vA9 MET 5 HE3 0.06 0.01 0.01 -0.04 2.10 2.15 2a2vA9 PHE 6 H -0.25 0.42 0.30 -0.55 8.34 8.26 2a2vA9 PHE 6 HA 0.27 -0.09 0.35 -0.75 4.62 4.40 2a2vA9 PHE 6 HB2 0.02 0.22 0.08 -0.04 3.15 3.44 2a2vA9 PHE 6 HB3 -0.03 -0.01 0.14 -0.04 3.06 3.11 2a2vA9 PHE 6 HD2 -0.01 0.04 -0.08 -0.04 7.28 7.20 2a2vA9 PHE 6 HE2 0.08 0.01 -0.01 -0.04 7.38 7.42 2a2vA9 PHE 6 HZ 0.07 0.01 0.01 -0.04 7.32 7.38 2a2vA9 GLY 7 H 0.15 -0.01 -0.01 -0.55 8.43 8.01 2a2vA9 GLY 7 HA2 0.10 0.14 0.54 -0.51 4.01 4.28 2a2vA9 GLY 7 HA3 0.08 -0.03 0.29 -0.51 4.01 3.84 2a2vA9 GLY 8 H 0.14 -0.31 0.00 -0.55 8.43 7.72 2a2vA9 GLY 8 HA2 0.15 0.33 0.55 -0.51 4.01 4.52 2a2vA9 GLY 8 HA3 0.09 0.25 0.89 -0.51 4.01 4.73 2a2vA9 CYS 9 H 0.07 0.23 -0.23 -0.55 8.50 8.02 2a2vA9 CYS 9 HA 0.03 0.16 0.42 -0.75 4.58 4.43 2a2vA9 CYS 9 HB2 0.01 -0.08 0.00 -0.04 2.97 2.86 2a2vA9 CYS 9 HB3 0.03 0.27 -0.25 -0.04 2.97 2.98 2a2vA9 SER 10 H 0.01 0.07 0.06 -0.55 8.46 8.05 2a2vA9 SER 10 HA -0.00 0.28 0.78 -0.75 4.49 4.79 2a2vA9 SER 10 HB2 0.01 0.02 -0.14 -0.04 3.95 3.80 2a2vA9 SER 10 HB3 0.00 -0.08 0.07 -0.04 3.93 3.89 2a2vA9 VAL 11 H -0.00 0.04 0.10 -0.55 8.24 7.82 2a2vA9 VAL 11 HA -0.02 0.15 0.56 -0.75 4.13 4.06 2a2vA9 VAL 11 HB -0.01 -0.02 0.04 -0.04 2.12 2.09 2a2vA9 VAL 11 HG13 -0.01 0.03 -0.00 -0.04 0.97 0.95 2a2vA9 VAL 11 HG23 -0.01 -0.02 -0.12 -0.04 0.95 0.77 2a2vA9 ASP 12 H -0.03 0.21 0.14 -0.55 8.40 8.17 2a2vA9 ASP 12 HA -0.04 -0.19 0.40 -0.75 4.63 4.05 2a2vA9 ASP 12 HB2 -0.04 0.06 0.17 -0.04 2.71 2.86 2a2vA9 ASP 12 HB3 -0.04 0.02 0.05 -0.04 2.70 2.70 2a2vA9 SER 13 H -0.02 0.01 -0.49 -0.55 8.46 7.41 2a2vA9 SER 13 HA -0.03 0.17 0.58 -0.75 4.49 4.46 2a2vA9 SER 13 HB2 -0.02 -0.05 0.06 -0.04 3.95 3.89 2a2vA9 SER 13 HB3 -0.02 -0.00 0.14 -0.04 3.93 4.01 2a2vA9 ASP 14 H -0.02 0.36 -0.33 -0.55 8.40 7.87 2a2vA9 ASP 14 HA -0.00 0.20 0.82 -0.75 4.63 4.90 2a2vA9 ASP 14 HB2 -0.00 0.22 -0.14 -0.04 2.71 2.74 2a2vA9 ASP 14 HB3 0.01 -0.07 -0.12 -0.04 2.70 2.48 2a2vA9 CYS 15 H -0.01 0.18 0.14 -0.55 8.50 8.26 2a2vA9 CYS 15 HA 0.02 -0.10 0.87 -0.75 4.58 4.62 2a2vA9 CYS 15 HB2 0.01 0.16 -0.08 -0.04 2.97 3.02 2a2vA9 CYS 15 HB3 0.05 0.05 -0.04 -0.04 2.97 2.98 2a2vA9 CYS 16 H 0.06 0.42 0.11 -0.55 8.50 8.54 2a2vA9 CYS 16 HA 0.00 0.07 0.45 -0.75 4.58 4.35 2a2vA9 CYS 16 HB2 0.09 0.17 0.11 -0.04 2.97 3.30 2a2vA9 CYS 16 HB3 0.12 0.05 0.07 -0.04 2.97 3.17 2a2vA9 ALA 17 H -0.05 0.07 0.12 -0.55 8.40 8.00 2a2vA9 ALA 17 HA -0.28 0.05 0.38 -0.75 4.34 3.74 2a2vA9 ALA 17 HB3 -0.45 0.02 0.09 -0.04 1.41 1.03 2a2vA9 HIS 18 H -0.52 0.14 0.12 -0.55 8.41 7.61 2a2vA9 HIS 18 HA -0.51 0.06 0.19 -0.75 4.63 3.62 2a2vA9 HIS 18 HB2 -1.76 0.30 0.09 -0.04 3.26 1.85 2a2vA9 HIS 18 HB3 -1.71 -0.25 0.16 -0.04 3.20 1.36 2a2vA9 HIS 18 HD2 -0.01 0.04 -0.16 -0.04 6.97 6.79 2a2vA9 HIS 18 HE1 -0.15 0.02 0.01 -0.04 7.75 7.59 2a2vA9 LEU 19 H -0.17 0.23 -0.39 -0.55 8.37 7.50 2a2vA9 LEU 19 HA -0.03 0.08 0.53 -0.75 4.35 4.17 2a2vA9 LEU 19 HB2 0.03 0.41 -0.18 -0.04 1.64 1.85 2a2vA9 LEU 19 HB3 0.04 -0.12 -0.25 -0.04 1.64 1.27 2a2vA9 LEU 19 HG 0.37 0.11 -0.52 -0.04 1.64 1.56 2a2vA9 LEU 19 HD13 0.36 0.01 -0.19 -0.04 0.93 1.06 2a2vA9 LEU 19 HD23 0.15 -0.04 -0.46 -0.04 0.89 0.50 2a2vA9 GLY 20 H -0.07 0.31 -0.04 -0.55 8.43 8.08 2a2vA9 GLY 20 HA2 -0.06 0.23 0.94 -0.51 4.01 4.60 2a2vA9 GLY 20 HA3 -0.08 0.06 0.27 -0.51 4.01 3.75 2a2vA9 CYS 21 H -0.05 0.15 -0.01 -0.55 8.50 8.04 2a2vA9 CYS 21 HA -0.10 -0.05 -0.06 -0.75 4.58 3.61 2a2vA9 CYS 21 HB2 -0.04 0.01 -0.57 -0.04 2.97 2.32 2a2vA9 CYS 21 HB3 -0.04 0.12 -0.62 -0.04 2.97 2.39 2a2vA9 LYS 22 H -0.30 0.29 0.16 -0.55 8.42 8.02 2a2vA9 LYS 22 HA -0.15 0.15 0.62 -0.75 4.32 4.19 2a2vA9 LYS 22 HB2 -0.76 -0.02 0.26 -0.04 1.87 1.30 2a2vA9 LYS 22 HB3 -0.19 -0.23 -0.00 -0.04 1.79 1.33 2a2vA9 LYS 22 HG2 -0.35 0.09 0.01 -0.04 1.46 1.17 2a2vA9 LYS 22 HG3 -0.58 -0.03 0.02 -0.04 1.46 0.83 2a2vA9 LYS 22 HD2 -0.06 -0.12 0.07 -0.04 1.69 1.54 2a2vA9 LYS 22 HD3 -0.07 0.07 0.04 -0.04 1.68 1.67 2a2vA9 LYS 22 HE2 0.13 -0.01 0.01 -0.04 2.99 3.07 2a2vA9 LYS 22 HE3 0.06 -0.01 0.02 -0.04 2.99 3.01 2a2vA9 PRO 23 HA -0.02 0.17 0.37 -0.51 4.44 4.45 2a2vA9 PRO 23 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 2a2vA9 PRO 23 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 2a2vA9 PRO 23 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.05 2a2vA9 PRO 23 HG3 -0.02 0.05 0.09 -0.04 2.03 2.10 2a2vA9 PRO 23 HD2 -0.05 0.01 0.25 -0.04 3.68 3.85 2a2vA9 PRO 23 HD3 -0.05 0.32 0.25 -0.04 3.65 4.13 2a2vA9 THR 24 H -0.01 0.03 -0.10 -0.55 8.28 7.66 2a2vA9 THR 24 HA 0.02 0.08 0.43 -0.75 4.39 4.16 2a2vA9 THR 24 HB 0.05 -0.10 0.07 -0.04 4.32 4.30 2a2vA9 THR 24 HG23 0.04 0.01 -0.04 -0.04 1.22 1.19 2a2vA9 LEU 25 H 0.04 -0.10 -0.32 -0.55 8.37 7.44 2a2vA9 LEU 25 HA 0.09 0.22 0.75 -0.75 4.35 4.65 2a2vA9 LEU 25 HB2 0.33 -0.05 0.11 -0.04 1.64 1.98 2a2vA9 LEU 25 HB3 0.29 -0.06 0.14 -0.04 1.64 1.97 2a2vA9 LEU 25 HG 0.13 -0.07 -0.28 -0.04 1.64 1.38 2a2vA9 LEU 25 HD13 0.22 -0.00 -0.03 -0.04 0.93 1.08 2a2vA9 LEU 25 HD23 0.08 0.03 -0.03 -0.04 0.89 0.93 2a2vA9 LYS 26 H 0.33 0.02 0.03 -0.55 8.42 8.24 2a2vA9 LYS 26 HA 0.04 0.33 0.59 -0.75 4.32 4.53 2a2vA9 LYS 26 HB2 0.09 -0.07 -0.36 -0.04 1.87 1.49 2a2vA9 LYS 26 HB3 0.09 -0.08 0.22 -0.04 1.79 1.98 2a2vA9 LYS 26 HG2 0.04 -0.04 0.04 -0.04 1.46 1.47 2a2vA9 LYS 26 HG3 0.04 0.29 0.25 -0.04 1.46 1.99 2a2vA9 LYS 26 HD2 0.04 0.04 -0.07 -0.04 1.69 1.65 2a2vA9 LYS 26 HD3 0.04 -0.07 -0.03 -0.04 1.68 1.58 2a2vA9 LYS 26 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.90 2a2vA9 LYS 26 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.88 2a2vA9 TYR 27 H -0.13 0.23 0.21 -0.55 8.29 8.05 2a2vA9 TYR 27 HA 0.08 -0.04 0.67 -0.75 4.56 4.52 2a2vA9 TYR 27 HB2 0.20 -0.03 0.03 -0.04 3.06 3.22 2a2vA9 TYR 27 HB3 0.11 0.15 -0.34 -0.04 2.98 2.85 2a2vA9 TYR 27 HD2 0.22 -0.06 -0.17 -0.04 7.15 7.11 2a2vA9 TYR 27 HE2 0.22 0.01 -0.06 -0.04 6.85 6.97 2a2vA9 CYS 28 H 0.17 -0.07 0.11 -0.55 8.50 8.16 2a2vA9 CYS 28 HA -0.08 0.25 0.09 -0.75 4.58 4.09 2a2vA9 CYS 28 HB2 0.07 -0.06 0.02 -0.04 2.97 2.96 2a2vA9 CYS 28 HB3 0.03 0.02 -0.34 -0.04 2.97 2.65 2a2vA9 ALA 29 H -0.08 0.68 0.17 -0.55 8.40 8.62 2a2vA9 ALA 29 HA 0.18 0.08 0.82 -0.75 4.34 4.67 2a2vA9 ALA 29 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 2a2vA9 TRP 30 H 0.09 0.10 0.11 -0.55 7.97 7.72 2a2vA9 TRP 30 HA -0.05 0.38 0.55 -0.75 4.62 4.75 2a2vA9 TRP 30 HB2 -0.15 -0.05 0.13 -0.04 3.23 3.13 2a2vA9 TRP 30 HB3 -0.10 -0.02 0.19 -0.04 3.23 3.26 2a2vA9 TRP 30 HD1 0.01 -0.00 -0.13 -0.04 7.22 7.06 2a2vA9 TRP 30 HE1 -0.06 0.01 -0.12 -0.04 10.20 9.99 2a2vA9 TRP 30 HE3 -0.02 -0.04 -0.11 -0.04 7.59 7.37 2a2vA9 TRP 30 HZ2 -0.10 0.05 -0.09 -0.04 7.44 7.26 2a2vA9 TRP 30 HZ3 0.05 0.07 -0.07 -0.04 7.13 7.14 2a2vA9 TRP 30 HH2 0.14 -0.00 -0.06 -0.04 7.19 7.22 2a2vA9 ASP 31 H -0.64 0.59 0.28 -0.55 8.40 8.07 2a2vA9 ASP 31 HA -0.30 0.08 0.71 -0.75 4.63 4.36 2a2vA9 ASP 31 HB2 -0.10 0.17 -0.26 -0.04 2.71 2.48 2a2vA9 ASP 31 HB3 -0.24 -0.04 0.16 -0.04 2.70 2.54 2a2vA9 GLY 32 H -1.40 0.18 0.03 -0.55 8.43 6.69 2a2vA9 GLY 32 HA2 -0.57 0.27 0.86 -0.51 4.01 4.07 2a2vA9 GLY 32 HA3 -1.11 -0.02 0.37 -0.51 4.01 2.75 2a2vA9 THR 33 H -0.59 0.05 -0.13 -0.55 8.28 7.07 2a2vA9 THR 33 HA -0.03 0.20 0.80 -0.75 4.39 4.61 2a2vA9 THR 33 HB 0.30 0.03 -0.08 -0.04 4.32 4.54 2a2vA9 THR 33 HG23 0.26 0.01 0.01 -0.04 1.22 1.46 2a2vA9 PHE 34 H -0.87 0.02 -0.08 -0.55 8.34 6.85 2a2vA9 PHE 34 HA -0.02 0.27 0.66 -0.75 4.62 4.79 2a2vA9 PHE 34 HB2 -0.00 0.04 0.03 -0.04 3.15 3.18 2a2vA9 PHE 34 HB3 0.01 0.04 -0.14 -0.04 3.06 2.93 2a2vA9 PHE 34 HD2 0.01 0.01 -0.03 -0.04 7.28 7.23 2a2vA9 PHE 34 HE2 0.02 0.04 0.02 -0.04 7.38 7.41 2a2vA9 PHE 34 HZ 0.00 0.04 0.03 -0.04 7.32 7.35