============================================================================= 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 -1.887 0.361 -7.361 -99.200 -91.000 HIS 18 0.900 -3.690 9.197 5.130 -99.200 -91.000 TYR 27 0.840 -1.716 -2.928 -4.829 -99.200 -91.000 TRP 30 1.040 -4.016 7.560 -0.778 -99.200 -91.000 TRP6 30 1.020 -2.012 8.413 0.221 -99.200 -91.000 PHE 34 1.000 -9.762 4.602 -2.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2vA2 GLU 1 HA 0.02 -0.05 0.14 -0.75 4.29 3.65 2a2vA2 GLU 1 HB2 0.01 0.02 0.08 -0.04 2.09 2.17 2a2vA2 GLU 1 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 2a2vA2 GLU 1 HG2 0.01 -0.02 0.01 -0.04 2.34 2.29 2a2vA2 GLU 1 HG3 0.01 0.00 -0.04 -0.04 2.34 2.27 2a2vA2 CYS 2 H 0.02 0.04 0.01 -0.55 8.50 8.02 2a2vA2 CYS 2 HA 0.01 0.11 0.27 -0.75 4.58 4.22 2a2vA2 CYS 2 HB2 0.02 -0.03 -0.60 -0.04 2.97 2.31 2a2vA2 CYS 2 HB3 0.01 0.05 -0.06 -0.04 2.97 2.92 2a2vA2 ARG 3 H 0.03 0.06 0.03 -0.55 8.46 8.03 2a2vA2 ARG 3 HA 0.05 0.16 0.73 -0.75 4.34 4.53 2a2vA2 ARG 3 HB2 0.03 0.20 0.40 -0.04 1.90 2.49 2a2vA2 ARG 3 HB3 0.06 -0.08 0.10 -0.04 1.80 1.84 2a2vA2 ARG 3 HG2 0.04 0.01 -0.07 -0.04 1.67 1.61 2a2vA2 ARG 3 HG3 0.03 0.16 0.09 -0.04 1.67 1.91 2a2vA2 ARG 3 HD2 0.06 0.01 -0.38 -0.04 3.22 2.87 2a2vA2 ARG 3 HD3 0.07 -0.14 0.02 -0.04 3.22 3.13 2a2vA2 LYS 4 H 0.09 0.17 0.10 -0.55 8.42 8.23 2a2vA2 LYS 4 HA 0.19 0.08 0.50 -0.75 4.32 4.35 2a2vA2 LYS 4 HB2 0.08 0.05 0.09 -0.04 1.87 2.06 2a2vA2 LYS 4 HB3 0.10 -0.02 0.13 -0.04 1.79 1.96 2a2vA2 LYS 4 HG2 0.12 -0.02 0.02 -0.04 1.46 1.53 2a2vA2 LYS 4 HG3 0.08 0.04 -0.08 -0.04 1.46 1.46 2a2vA2 LYS 4 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 2a2vA2 LYS 4 HD3 0.04 0.00 -0.00 -0.04 1.68 1.67 2a2vA2 LYS 4 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 2a2vA2 LYS 4 HE3 0.04 0.03 0.01 -0.04 2.99 3.03 2a2vA2 MET 5 H 0.19 0.10 0.10 -0.55 8.47 8.32 2a2vA2 MET 5 HA 0.36 0.08 0.42 -0.75 4.52 4.63 2a2vA2 MET 5 HB2 0.19 -0.01 0.17 -0.04 2.15 2.46 2a2vA2 MET 5 HB3 0.15 0.05 0.11 -0.04 2.03 2.30 2a2vA2 MET 5 HG2 0.67 0.02 0.17 -0.04 2.63 3.46 2a2vA2 MET 5 HG3 0.42 -0.06 0.14 -0.04 2.56 3.02 2a2vA2 MET 5 HE3 -0.13 0.00 0.04 -0.04 2.10 1.97 2a2vA2 PHE 6 H 0.32 0.60 0.34 -0.55 8.34 9.05 2a2vA2 PHE 6 HA 0.11 -0.08 0.33 -0.75 4.62 4.22 2a2vA2 PHE 6 HB2 0.01 0.11 -0.40 -0.04 3.15 2.83 2a2vA2 PHE 6 HB3 -0.07 0.02 0.21 -0.04 3.06 3.19 2a2vA2 PHE 6 HD2 -0.09 -0.04 -0.01 -0.04 7.28 7.10 2a2vA2 PHE 6 HE2 -0.06 -0.01 0.02 -0.04 7.38 7.28 2a2vA2 PHE 6 HZ 0.04 0.01 -0.00 -0.04 7.32 7.32 2a2vA2 GLY 7 H 0.16 -0.01 -0.06 -0.55 8.43 7.97 2a2vA2 GLY 7 HA2 0.10 0.23 0.87 -0.51 4.01 4.70 2a2vA2 GLY 7 HA3 0.10 -0.02 0.22 -0.51 4.01 3.79 2a2vA2 GLY 8 H 0.11 -0.27 0.11 -0.55 8.43 7.84 2a2vA2 GLY 8 HA2 0.08 0.06 0.47 -0.51 4.01 4.10 2a2vA2 GLY 8 HA3 0.05 0.25 0.81 -0.51 4.01 4.62 2a2vA2 CYS 9 H 0.04 0.72 0.34 -0.55 8.50 9.05 2a2vA2 CYS 9 HA 0.00 0.26 0.74 -0.75 4.58 4.83 2a2vA2 CYS 9 HB2 -0.03 -0.19 -0.66 -0.04 2.97 2.05 2a2vA2 CYS 9 HB3 -0.07 -0.01 -0.56 -0.04 2.97 2.30 2a2vA2 SER 10 H -0.02 0.07 0.07 -0.55 8.46 8.04 2a2vA2 SER 10 HA -0.01 0.19 0.67 -0.75 4.49 4.58 2a2vA2 SER 10 HB2 -0.01 -0.06 -0.02 -0.04 3.95 3.82 2a2vA2 SER 10 HB3 -0.01 0.00 -0.04 -0.04 3.93 3.85 2a2vA2 VAL 11 H -0.02 0.07 0.12 -0.55 8.24 7.87 2a2vA2 VAL 11 HA -0.03 0.27 0.83 -0.75 4.13 4.44 2a2vA2 VAL 11 HB -0.02 0.03 -0.12 -0.04 2.12 1.96 2a2vA2 VAL 11 HG13 -0.02 -0.02 0.05 -0.04 0.97 0.93 2a2vA2 VAL 11 HG23 -0.01 0.05 -0.17 -0.04 0.95 0.78 2a2vA2 ASP 12 H -0.03 0.20 0.12 -0.55 8.40 8.13 2a2vA2 ASP 12 HA -0.05 -0.02 0.43 -0.75 4.63 4.23 2a2vA2 ASP 12 HB2 -0.03 0.06 0.16 -0.04 2.71 2.86 2a2vA2 ASP 12 HB3 -0.03 -0.03 0.15 -0.04 2.70 2.74 2a2vA2 SER 13 H -0.03 0.07 -0.17 -0.55 8.46 7.78 2a2vA2 SER 13 HA -0.04 0.18 0.63 -0.75 4.49 4.51 2a2vA2 SER 13 HB2 -0.03 -0.03 0.09 -0.04 3.95 3.94 2a2vA2 SER 13 HB3 -0.02 0.00 0.17 -0.04 3.93 4.04 2a2vA2 ASP 14 H -0.03 0.43 -0.41 -0.55 8.40 7.85 2a2vA2 ASP 14 HA -0.01 0.22 0.81 -0.75 4.63 4.90 2a2vA2 ASP 14 HB2 -0.02 -0.06 -0.12 -0.04 2.71 2.47 2a2vA2 ASP 14 HB3 -0.02 -0.08 0.14 -0.04 2.70 2.71 2a2vA2 CYS 15 H -0.03 0.21 0.01 -0.55 8.50 8.14 2a2vA2 CYS 15 HA 0.02 -0.01 0.87 -0.75 4.58 4.71 2a2vA2 CYS 15 HB2 -0.03 0.14 -0.16 -0.04 2.97 2.89 2a2vA2 CYS 15 HB3 0.03 0.05 0.03 -0.04 2.97 3.04 2a2vA2 CYS 16 H 0.06 0.72 0.21 -0.55 8.50 8.94 2a2vA2 CYS 16 HA 0.00 0.06 0.44 -0.75 4.58 4.33 2a2vA2 CYS 16 HB2 0.17 0.05 0.01 -0.04 2.97 3.16 2a2vA2 CYS 16 HB3 0.11 -0.13 0.11 -0.04 2.97 3.02 2a2vA2 ALA 17 H -0.04 0.07 0.11 -0.55 8.40 8.00 2a2vA2 ALA 17 HA -0.32 0.08 0.43 -0.75 4.34 3.78 2a2vA2 ALA 17 HB3 -0.41 0.02 0.08 -0.04 1.41 1.06 2a2vA2 HIS 18 H -0.63 0.16 0.14 -0.55 8.41 7.54 2a2vA2 HIS 18 HA -0.48 0.09 0.22 -0.75 4.63 3.71 2a2vA2 HIS 18 HB2 -2.44 0.23 0.01 -0.04 3.26 1.02 2a2vA2 HIS 18 HB3 -1.34 -0.16 0.12 -0.04 3.20 1.77 2a2vA2 HIS 18 HD2 -0.04 0.04 -0.18 -0.04 6.97 6.74 2a2vA2 HIS 18 HE1 -0.08 0.05 -0.00 -0.04 7.75 7.67 2a2vA2 LEU 19 H -0.27 0.24 -0.35 -0.55 8.37 7.44 2a2vA2 LEU 19 HA -0.11 0.16 0.65 -0.75 4.35 4.30 2a2vA2 LEU 19 HB2 -0.06 0.32 -0.29 -0.04 1.64 1.57 2a2vA2 LEU 19 HB3 0.01 -0.08 -0.25 -0.04 1.64 1.28 2a2vA2 LEU 19 HG 0.09 0.08 -0.51 -0.04 1.64 1.26 2a2vA2 LEU 19 HD13 0.32 0.01 -0.16 -0.04 0.93 1.06 2a2vA2 LEU 19 HD23 0.28 -0.03 -0.53 -0.04 0.89 0.57 2a2vA2 GLY 20 H -0.06 0.33 0.14 -0.55 8.43 8.29 2a2vA2 GLY 20 HA2 -0.08 0.26 0.91 -0.51 4.01 4.60 2a2vA2 GLY 20 HA3 -0.07 0.05 0.25 -0.51 4.01 3.73 2a2vA2 CYS 21 H -0.08 0.18 0.11 -0.55 8.50 8.17 2a2vA2 CYS 21 HA -0.15 0.00 0.21 -0.75 4.58 3.89 2a2vA2 CYS 21 HB2 -0.07 0.02 -0.21 -0.04 2.97 2.67 2a2vA2 CYS 21 HB3 -0.08 0.05 -0.29 -0.04 2.97 2.60 2a2vA2 LYS 22 H -0.39 0.47 0.24 -0.55 8.42 8.19 2a2vA2 LYS 22 HA -0.24 0.08 0.41 -0.75 4.32 3.81 2a2vA2 LYS 22 HB2 -1.27 0.17 0.16 -0.04 1.87 0.89 2a2vA2 LYS 22 HB3 -0.43 -0.21 -0.03 -0.04 1.79 1.07 2a2vA2 LYS 22 HG2 -0.09 -0.03 -0.02 -0.04 1.46 1.28 2a2vA2 LYS 22 HG3 -0.13 -0.11 -0.05 -0.04 1.46 1.12 2a2vA2 LYS 22 HD2 -0.19 0.09 0.03 -0.04 1.69 1.58 2a2vA2 LYS 22 HD3 -0.49 -0.00 -0.01 -0.04 1.68 1.13 2a2vA2 LYS 22 HE2 0.17 0.02 -0.01 -0.04 2.99 3.12 2a2vA2 LYS 22 HE3 0.07 -0.05 0.00 -0.04 2.99 2.97 2a2vA2 PRO 23 HA -0.05 0.15 0.36 -0.51 4.44 4.39 2a2vA2 PRO 23 HB2 -0.03 0.04 -0.02 -0.04 2.28 2.23 2a2vA2 PRO 23 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 2a2vA2 PRO 23 HG2 -0.03 -0.06 0.12 -0.04 2.03 2.02 2a2vA2 PRO 23 HG3 -0.04 0.06 0.08 -0.04 2.03 2.10 2a2vA2 PRO 23 HD2 -0.09 -0.01 0.21 -0.04 3.68 3.75 2a2vA2 PRO 23 HD3 -0.09 0.29 0.22 -0.04 3.65 4.04 2a2vA2 THR 24 H -0.03 0.04 -0.04 -0.55 8.28 7.70 2a2vA2 THR 24 HA 0.00 0.08 0.41 -0.75 4.39 4.13 2a2vA2 THR 24 HB 0.03 -0.11 0.07 -0.04 4.32 4.27 2a2vA2 THR 24 HG23 0.03 0.01 -0.06 -0.04 1.22 1.17 2a2vA2 LEU 25 H -0.00 -0.12 -0.35 -0.55 8.37 7.35 2a2vA2 LEU 25 HA 0.05 0.24 0.74 -0.75 4.35 4.62 2a2vA2 LEU 25 HB2 0.25 -0.08 0.08 -0.04 1.64 1.85 2a2vA2 LEU 25 HB3 0.20 -0.03 0.11 -0.04 1.64 1.88 2a2vA2 LEU 25 HG 0.12 -0.10 -0.21 -0.04 1.64 1.42 2a2vA2 LEU 25 HD13 0.18 0.00 -0.04 -0.04 0.93 1.04 2a2vA2 LEU 25 HD23 0.07 0.07 -0.12 -0.04 0.89 0.86 2a2vA2 LYS 26 H 0.17 0.02 0.01 -0.55 8.42 8.07 2a2vA2 LYS 26 HA -0.04 0.26 0.46 -0.75 4.32 4.24 2a2vA2 LYS 26 HB2 0.04 -0.09 -0.23 -0.04 1.87 1.55 2a2vA2 LYS 26 HB3 0.03 0.01 0.25 -0.04 1.79 2.03 2a2vA2 LYS 26 HG2 -0.01 0.24 0.20 -0.04 1.46 1.84 2a2vA2 LYS 26 HG3 0.01 -0.04 -0.06 -0.04 1.46 1.33 2a2vA2 LYS 26 HD2 0.00 0.22 0.18 -0.04 1.69 2.05 2a2vA2 LYS 26 HD3 -0.01 -0.00 0.07 -0.04 1.68 1.70 2a2vA2 LYS 26 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 2a2vA2 LYS 26 HE3 0.01 -0.05 0.05 -0.04 2.99 2.96 2a2vA2 TYR 27 H -0.32 0.17 0.14 -0.55 8.29 7.73 2a2vA2 TYR 27 HA -0.06 0.05 0.77 -0.75 4.56 4.57 2a2vA2 TYR 27 HB2 -0.16 -0.08 0.04 -0.04 3.06 2.82 2a2vA2 TYR 27 HB3 -0.11 0.09 -0.22 -0.04 2.98 2.70 2a2vA2 TYR 27 HD2 -0.35 -0.04 -0.16 -0.04 7.15 6.55 2a2vA2 TYR 27 HE2 -0.54 0.00 -0.07 -0.04 6.85 6.20 2a2vA2 CYS 28 H 0.10 -0.04 0.03 -0.55 8.50 8.05 2a2vA2 CYS 28 HA -0.11 0.24 0.36 -0.75 4.58 4.31 2a2vA2 CYS 28 HB2 0.13 0.12 0.10 -0.04 2.97 3.28 2a2vA2 CYS 28 HB3 0.06 0.01 -0.18 -0.04 2.97 2.82 2a2vA2 ALA 29 H -0.16 0.76 0.31 -0.55 8.40 8.76 2a2vA2 ALA 29 HA 0.25 0.06 0.83 -0.75 4.34 4.72 2a2vA2 ALA 29 HB3 -0.08 0.02 0.06 -0.04 1.41 1.37 2a2vA2 TRP 30 H 0.48 0.10 0.17 -0.55 7.97 8.17 2a2vA2 TRP 30 HA 0.04 0.35 0.60 -0.75 4.62 4.85 2a2vA2 TRP 30 HB2 0.07 -0.03 0.18 -0.04 3.23 3.41 2a2vA2 TRP 30 HB3 -0.02 -0.02 0.23 -0.04 3.23 3.38 2a2vA2 TRP 30 HD1 -0.40 -0.06 -0.07 -0.04 7.22 6.65 2a2vA2 TRP 30 HE1 -0.18 -0.05 0.06 -0.04 10.20 9.98 2a2vA2 TRP 30 HE3 0.06 -0.08 -0.07 -0.04 7.59 7.45 2a2vA2 TRP 30 HZ2 -0.03 -0.01 -0.03 -0.04 7.44 7.34 2a2vA2 TRP 30 HZ3 0.06 -0.05 -0.04 -0.04 7.13 7.05 2a2vA2 TRP 30 HH2 0.15 -0.03 -0.05 -0.04 7.19 7.22 2a2vA2 ASP 31 H -0.40 0.73 0.28 -0.55 8.40 8.46 2a2vA2 ASP 31 HA -0.00 0.12 0.82 -0.75 4.63 4.81 2a2vA2 ASP 31 HB2 0.09 0.01 0.14 -0.04 2.71 2.91 2a2vA2 ASP 31 HB3 0.13 0.03 -0.10 -0.04 2.70 2.72 2a2vA2 GLY 32 H -0.69 0.05 -0.10 -0.55 8.43 7.15 2a2vA2 GLY 32 HA2 -0.24 0.24 0.84 -0.51 4.01 4.34 2a2vA2 GLY 32 HA3 -0.55 -0.01 0.31 -0.51 4.01 3.25 2a2vA2 THR 33 H 0.11 -0.01 0.06 -0.55 8.28 7.90 2a2vA2 THR 33 HA 0.03 0.10 0.41 -0.75 4.39 4.18 2a2vA2 THR 33 HB 0.02 0.03 -0.01 -0.04 4.32 4.32 2a2vA2 THR 33 HG23 0.07 0.01 0.02 -0.04 1.22 1.28 2a2vA2 PHE 34 H -0.29 -0.07 -0.41 -0.55 8.34 7.01 2a2vA2 PHE 34 HA 0.06 0.07 0.13 -0.75 4.62 4.13 2a2vA2 PHE 34 HB2 0.04 0.04 -0.11 -0.04 3.15 3.08 2a2vA2 PHE 34 HB3 0.04 0.03 -0.00 -0.04 3.06 3.09 2a2vA2 PHE 34 HD2 0.08 0.01 -0.04 -0.04 7.28 7.29 2a2vA2 PHE 34 HE2 0.13 -0.00 -0.01 -0.04 7.38 7.46 2a2vA2 PHE 34 HZ 0.17 -0.03 0.02 -0.04 7.32 7.44