============================================================================= 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 -1.568 0.469 -7.448 -99.200 -91.000 HIS 18 0.900 -4.504 8.567 5.694 -99.200 -91.000 TYR 27 0.840 -2.567 -3.027 -4.681 -99.200 -91.000 TRP 30 1.040 -3.939 7.794 -0.502 -99.200 -91.000 TRP6 30 1.020 -1.978 8.676 0.558 -99.200 -91.000 PHE 34 1.000 -8.348 5.693 -3.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2vA17 GLU 1 HA 0.02 -0.13 0.19 -0.75 4.29 3.62 2a2vA17 GLU 1 HB2 0.02 -0.04 0.04 -0.04 2.09 2.07 2a2vA17 GLU 1 HB3 0.02 -0.00 0.03 -0.04 1.99 2.00 2a2vA17 GLU 1 HG2 0.03 0.03 -0.14 -0.04 2.34 2.21 2a2vA17 GLU 1 HG3 0.03 -0.00 -0.06 -0.04 2.34 2.26 2a2vA17 CYS 2 H 0.03 0.00 0.03 -0.55 8.50 8.01 2a2vA17 CYS 2 HA 0.01 0.15 0.33 -0.75 4.58 4.32 2a2vA17 CYS 2 HB2 0.02 0.01 -0.43 -0.04 2.97 2.54 2a2vA17 CYS 2 HB3 0.02 0.02 -0.04 -0.04 2.97 2.93 2a2vA17 ARG 3 H 0.02 0.22 0.13 -0.55 8.46 8.27 2a2vA17 ARG 3 HA 0.04 0.10 0.50 -0.75 4.34 4.23 2a2vA17 ARG 3 HB2 0.01 0.02 0.32 -0.04 1.90 2.21 2a2vA17 ARG 3 HB3 0.03 -0.14 -0.05 -0.04 1.80 1.60 2a2vA17 ARG 3 HG2 0.01 0.05 0.09 -0.04 1.67 1.78 2a2vA17 ARG 3 HG3 0.01 0.08 -0.04 -0.04 1.67 1.68 2a2vA17 ARG 3 HD2 0.04 -0.16 -0.09 -0.04 3.22 2.97 2a2vA17 ARG 3 HD3 0.03 -0.00 -0.06 -0.04 3.22 3.14 2a2vA17 LYS 4 H 0.07 0.19 0.14 -0.55 8.42 8.27 2a2vA17 LYS 4 HA 0.13 0.03 0.35 -0.75 4.32 4.07 2a2vA17 LYS 4 HB2 0.07 0.07 0.13 -0.04 1.87 2.10 2a2vA17 LYS 4 HB3 0.09 0.13 0.00 -0.04 1.79 1.97 2a2vA17 LYS 4 HG2 0.06 -0.02 0.08 -0.04 1.46 1.54 2a2vA17 LYS 4 HG3 0.10 -0.02 0.07 -0.04 1.46 1.57 2a2vA17 LYS 4 HD2 0.06 -0.00 0.00 -0.04 1.69 1.71 2a2vA17 LYS 4 HD3 0.05 0.05 0.03 -0.04 1.68 1.76 2a2vA17 LYS 4 HE2 0.00 -0.04 0.02 -0.04 2.99 2.94 2a2vA17 LYS 4 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 2a2vA17 MET 5 H 0.14 0.09 0.09 -0.55 8.47 8.24 2a2vA17 MET 5 HA 0.15 0.02 0.35 -0.75 4.52 4.29 2a2vA17 MET 5 HB2 0.15 -0.02 0.17 -0.04 2.15 2.41 2a2vA17 MET 5 HB3 0.42 0.07 -0.01 -0.04 2.03 2.46 2a2vA17 MET 5 HG2 0.29 0.01 0.08 -0.04 2.63 2.98 2a2vA17 MET 5 HG3 0.29 -0.03 0.04 -0.04 2.56 2.82 2a2vA17 MET 5 HE3 0.03 0.01 0.02 -0.04 2.10 2.12 2a2vA17 PHE 6 H -0.05 0.40 0.25 -0.55 8.34 8.39 2a2vA17 PHE 6 HA 0.27 -0.05 0.33 -0.75 4.62 4.42 2a2vA17 PHE 6 HB2 0.07 0.20 -0.31 -0.04 3.15 3.06 2a2vA17 PHE 6 HB3 0.03 0.01 0.18 -0.04 3.06 3.25 2a2vA17 PHE 6 HD2 -0.04 -0.03 -0.12 -0.04 7.28 7.05 2a2vA17 PHE 6 HE2 -0.21 -0.01 -0.01 -0.04 7.38 7.11 2a2vA17 PHE 6 HZ 0.03 -0.01 -0.00 -0.04 7.32 7.30 2a2vA17 GLY 7 H 0.11 0.11 -0.19 -0.55 8.43 7.92 2a2vA17 GLY 7 HA2 0.10 0.16 0.58 -0.51 4.01 4.34 2a2vA17 GLY 7 HA3 0.08 -0.04 0.18 -0.51 4.01 3.71 2a2vA17 GLY 8 H 0.08 -0.29 -0.04 -0.55 8.43 7.64 2a2vA17 GLY 8 HA2 0.08 0.20 0.50 -0.51 4.01 4.29 2a2vA17 GLY 8 HA3 0.06 0.20 0.81 -0.51 4.01 4.57 2a2vA17 CYS 9 H 0.01 0.43 0.10 -0.55 8.50 8.50 2a2vA17 CYS 9 HA -0.00 0.24 0.81 -0.75 4.58 4.88 2a2vA17 CYS 9 HB2 -0.04 -0.09 -0.02 -0.04 2.97 2.78 2a2vA17 CYS 9 HB3 -0.03 0.05 -0.26 -0.04 2.97 2.69 2a2vA17 SER 10 H -0.02 0.02 0.11 -0.55 8.46 8.02 2a2vA17 SER 10 HA -0.01 0.25 0.85 -0.75 4.49 4.82 2a2vA17 SER 10 HB2 -0.01 0.04 -0.13 -0.04 3.95 3.82 2a2vA17 SER 10 HB3 -0.01 -0.08 0.08 -0.04 3.93 3.88 2a2vA17 VAL 11 H -0.03 0.04 0.13 -0.55 8.24 7.82 2a2vA17 VAL 11 HA -0.04 0.27 0.82 -0.75 4.13 4.43 2a2vA17 VAL 11 HB -0.03 -0.06 0.08 -0.04 2.12 2.07 2a2vA17 VAL 11 HG13 -0.02 0.05 -0.12 -0.04 0.97 0.84 2a2vA17 VAL 11 HG23 -0.03 -0.01 -0.19 -0.04 0.95 0.68 2a2vA17 ASP 12 H -0.05 0.20 0.14 -0.55 8.40 8.14 2a2vA17 ASP 12 HA -0.09 -0.13 0.49 -0.75 4.63 4.14 2a2vA17 ASP 12 HB2 -0.06 0.01 0.20 -0.04 2.71 2.82 2a2vA17 ASP 12 HB3 -0.07 0.05 0.01 -0.04 2.70 2.66 2a2vA17 SER 13 H -0.05 0.04 -0.27 -0.55 8.46 7.63 2a2vA17 SER 13 HA -0.06 0.18 0.63 -0.75 4.49 4.49 2a2vA17 SER 13 HB2 -0.05 -0.05 0.08 -0.04 3.95 3.90 2a2vA17 SER 13 HB3 -0.04 0.00 0.15 -0.04 3.93 4.00 2a2vA17 ASP 14 H -0.06 0.37 -0.49 -0.55 8.40 7.68 2a2vA17 ASP 14 HA -0.02 0.21 0.85 -0.75 4.63 4.91 2a2vA17 ASP 14 HB2 -0.03 -0.11 -0.07 -0.04 2.71 2.45 2a2vA17 ASP 14 HB3 -0.04 0.01 0.05 -0.04 2.70 2.68 2a2vA17 CYS 15 H -0.05 0.15 0.11 -0.55 8.50 8.17 2a2vA17 CYS 15 HA -0.00 0.02 0.97 -0.75 4.58 4.81 2a2vA17 CYS 15 HB2 -0.06 0.25 0.02 -0.04 2.97 3.14 2a2vA17 CYS 15 HB3 -0.01 0.09 0.10 -0.04 2.97 3.11 2a2vA17 CYS 16 H 0.04 0.37 0.04 -0.55 8.50 8.40 2a2vA17 CYS 16 HA 0.01 0.09 0.43 -0.75 4.58 4.36 2a2vA17 CYS 16 HB2 0.12 0.09 -0.09 -0.04 2.97 3.05 2a2vA17 CYS 16 HB3 0.17 0.07 0.02 -0.04 2.97 3.19 2a2vA17 ALA 17 H 0.02 0.08 0.10 -0.55 8.40 8.05 2a2vA17 ALA 17 HA -0.22 0.07 0.42 -0.75 4.34 3.86 2a2vA17 ALA 17 HB3 -0.10 0.02 0.07 -0.04 1.41 1.36 2a2vA17 HIS 18 H -0.56 0.16 0.13 -0.55 8.41 7.59 2a2vA17 HIS 18 HA -0.43 0.07 0.25 -0.75 4.63 3.77 2a2vA17 HIS 18 HB2 -1.68 0.27 -0.24 -0.04 3.26 1.57 2a2vA17 HIS 18 HB3 -1.34 -0.19 0.11 -0.04 3.20 1.73 2a2vA17 HIS 18 HD2 -0.23 0.01 -0.16 -0.04 6.97 6.55 2a2vA17 HIS 18 HE1 -0.10 0.06 0.02 -0.04 7.75 7.68 2a2vA17 LEU 19 H -0.26 0.24 -0.44 -0.55 8.37 7.37 2a2vA17 LEU 19 HA -0.19 0.21 0.63 -0.75 4.35 4.25 2a2vA17 LEU 19 HB2 -0.08 0.32 -0.20 -0.04 1.64 1.64 2a2vA17 LEU 19 HB3 -0.06 -0.09 -0.17 -0.04 1.64 1.28 2a2vA17 LEU 19 HG 0.07 0.07 -0.50 -0.04 1.64 1.24 2a2vA17 LEU 19 HD13 0.29 0.01 -0.26 -0.04 0.93 0.94 2a2vA17 LEU 19 HD23 0.15 -0.01 -0.39 -0.04 0.89 0.60 2a2vA17 GLY 20 H -0.21 0.52 0.14 -0.55 8.43 8.33 2a2vA17 GLY 20 HA2 -0.14 0.19 0.87 -0.51 4.01 4.42 2a2vA17 GLY 20 HA3 -0.16 0.04 0.28 -0.51 4.01 3.66 2a2vA17 CYS 21 H -0.13 0.15 0.12 -0.55 8.50 8.09 2a2vA17 CYS 21 HA -0.23 0.01 0.16 -0.75 4.58 3.77 2a2vA17 CYS 21 HB2 -0.10 0.11 -0.17 -0.04 2.97 2.76 2a2vA17 CYS 21 HB3 -0.09 -0.09 -0.46 -0.04 2.97 2.29 2a2vA17 LYS 22 H -0.43 0.44 0.20 -0.55 8.42 8.08 2a2vA17 LYS 22 HA -0.15 0.07 0.45 -0.75 4.32 3.93 2a2vA17 LYS 22 HB2 -0.46 -0.10 0.15 -0.04 1.87 1.42 2a2vA17 LYS 22 HB3 -0.07 -0.01 0.07 -0.04 1.79 1.74 2a2vA17 LYS 22 HG2 -0.60 0.11 0.08 -0.04 1.46 1.02 2a2vA17 LYS 22 HG3 -0.59 -0.04 0.02 -0.04 1.46 0.81 2a2vA17 LYS 22 HD2 -0.10 0.01 0.07 -0.04 1.69 1.62 2a2vA17 LYS 22 HD3 -0.18 0.01 -0.06 -0.04 1.68 1.41 2a2vA17 LYS 22 HE2 0.05 -0.01 0.01 -0.04 2.99 3.00 2a2vA17 LYS 22 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2a2vA17 PRO 23 HA -0.02 0.14 0.42 -0.51 4.44 4.48 2a2vA17 PRO 23 HB2 0.00 0.02 0.09 -0.04 2.28 2.34 2a2vA17 PRO 23 HB3 -0.01 0.05 0.11 -0.04 2.02 2.12 2a2vA17 PRO 23 HG2 0.01 -0.10 0.19 -0.04 2.03 2.08 2a2vA17 PRO 23 HG3 -0.01 0.06 0.12 -0.04 2.03 2.16 2a2vA17 PRO 23 HD2 -0.03 0.09 0.22 -0.04 3.68 3.92 2a2vA17 PRO 23 HD3 -0.05 0.17 0.20 -0.04 3.65 3.93 2a2vA17 THR 24 H 0.03 0.08 0.09 -0.55 8.28 7.93 2a2vA17 THR 24 HA 0.04 0.09 0.44 -0.75 4.39 4.20 2a2vA17 THR 24 HB 0.05 0.03 0.02 -0.04 4.32 4.39 2a2vA17 THR 24 HG23 0.03 0.01 0.04 -0.04 1.22 1.26 2a2vA17 LEU 25 H 0.06 0.14 0.09 -0.55 8.37 8.11 2a2vA17 LEU 25 HA 0.07 0.01 0.34 -0.75 4.35 4.02 2a2vA17 LEU 25 HB2 0.14 -0.06 -0.65 -0.04 1.64 1.02 2a2vA17 LEU 25 HB3 0.35 -0.02 0.07 -0.04 1.64 2.00 2a2vA17 LEU 25 HG 0.04 -0.00 0.03 -0.04 1.64 1.67 2a2vA17 LEU 25 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 2a2vA17 LEU 25 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.75 2a2vA17 LYS 26 H 0.11 0.46 -1.02 -0.55 8.42 7.42 2a2vA17 LYS 26 HA -0.00 0.30 0.20 -0.75 4.32 4.06 2a2vA17 LYS 26 HB2 0.05 -0.09 -0.67 -0.04 1.87 1.12 2a2vA17 LYS 26 HB3 0.04 0.01 0.37 -0.04 1.79 2.16 2a2vA17 LYS 26 HG2 -0.00 0.10 0.12 -0.04 1.46 1.64 2a2vA17 LYS 26 HG3 0.00 0.13 0.04 -0.04 1.46 1.59 2a2vA17 LYS 26 HD2 0.01 -0.05 0.01 -0.04 1.69 1.61 2a2vA17 LYS 26 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 2a2vA17 LYS 26 HE2 0.00 0.15 0.15 -0.04 2.99 3.25 2a2vA17 LYS 26 HE3 -0.00 -0.03 0.09 -0.04 2.99 3.01 2a2vA17 TYR 27 H 0.01 0.19 0.01 -0.55 8.29 7.94 2a2vA17 TYR 27 HA -0.05 0.01 0.90 -0.75 4.56 4.67 2a2vA17 TYR 27 HB2 -0.10 -0.06 0.02 -0.04 3.06 2.88 2a2vA17 TYR 27 HB3 -0.01 0.11 -0.28 -0.04 2.98 2.76 2a2vA17 TYR 27 HD2 -0.57 0.01 -0.06 -0.04 7.15 6.48 2a2vA17 TYR 27 HE2 -0.46 -0.00 -0.03 -0.04 6.85 6.31 2a2vA17 CYS 28 H -0.05 -0.05 0.11 -0.55 8.50 7.96 2a2vA17 CYS 28 HA -0.27 0.13 0.17 -0.75 4.58 3.85 2a2vA17 CYS 28 HB2 -0.02 -0.01 0.03 -0.04 2.97 2.93 2a2vA17 CYS 28 HB3 -0.06 0.03 -0.19 -0.04 2.97 2.70 2a2vA17 ALA 29 H -0.32 0.46 0.11 -0.55 8.40 8.09 2a2vA17 ALA 29 HA -0.25 0.10 0.90 -0.75 4.34 4.34 2a2vA17 ALA 29 HB3 -0.37 0.04 0.08 -0.04 1.41 1.13 2a2vA17 TRP 30 H 0.05 0.12 0.12 -0.55 7.97 7.71 2a2vA17 TRP 30 HA -0.15 0.40 0.63 -0.75 4.62 4.75 2a2vA17 TRP 30 HB2 -0.05 -0.02 0.11 -0.04 3.23 3.23 2a2vA17 TRP 30 HB3 -0.17 -0.02 0.20 -0.04 3.23 3.20 2a2vA17 TRP 30 HD1 0.10 -0.04 -0.19 -0.04 7.22 7.04 2a2vA17 TRP 30 HE1 0.06 -0.10 0.05 -0.04 10.20 10.16 2a2vA17 TRP 30 HE3 0.02 -0.05 -0.09 -0.04 7.59 7.43 2a2vA17 TRP 30 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.36 2a2vA17 TRP 30 HZ3 0.05 -0.04 -0.05 -0.04 7.13 7.05 2a2vA17 TRP 30 HH2 0.08 -0.02 -0.04 -0.04 7.19 7.17 2a2vA17 ASP 31 H -0.61 0.67 0.32 -0.55 8.40 8.23 2a2vA17 ASP 31 HA -0.39 0.10 0.80 -0.75 4.63 4.39 2a2vA17 ASP 31 HB2 -0.23 0.03 0.07 -0.04 2.71 2.53 2a2vA17 ASP 31 HB3 -0.11 0.02 0.19 -0.04 2.70 2.77 2a2vA17 GLY 32 H -0.28 0.09 -0.04 -0.55 8.43 7.65 2a2vA17 GLY 32 HA2 -0.36 0.18 0.71 -0.51 4.01 4.03 2a2vA17 GLY 32 HA3 -0.39 0.00 0.35 -0.51 4.01 3.46 2a2vA17 THR 33 H 0.46 0.03 0.06 -0.55 8.28 8.29 2a2vA17 THR 33 HA 0.09 0.22 0.66 -0.75 4.39 4.61 2a2vA17 THR 33 HB 0.19 -0.01 0.01 -0.04 4.32 4.46 2a2vA17 THR 33 HG23 0.04 0.01 0.08 -0.04 1.22 1.31 2a2vA17 PHE 34 H 0.57 -0.09 -0.47 -0.55 8.34 7.80 2a2vA17 PHE 34 HA 0.08 0.10 0.18 -0.75 4.62 4.22 2a2vA17 PHE 34 HB2 0.06 -0.07 -0.00 -0.04 3.15 3.10 2a2vA17 PHE 34 HB3 0.06 0.05 0.04 -0.04 3.06 3.17 2a2vA17 PHE 34 HD2 0.20 -0.17 -0.02 -0.04 7.28 7.25 2a2vA17 PHE 34 HE2 0.23 -0.06 -0.00 -0.04 7.38 7.51 2a2vA17 PHE 34 HZ 0.18 -0.05 0.03 -0.04 7.32 7.44