============================================================================= 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 -0.888 1.159 -8.033 -99.200 -91.000 HIS 18 0.900 -2.160 9.840 4.485 -99.200 -91.000 TYR 27 0.840 -1.474 -3.642 -5.049 -99.200 -91.000 TRP 30 1.040 -3.716 7.414 -0.640 -99.200 -91.000 TRP6 30 1.020 -1.618 8.569 -0.587 -99.200 -91.000 PHE 34 1.000 -9.812 6.064 -3.597 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2vA13 GLU 1 HA -0.00 -0.08 0.13 -0.75 4.29 3.59 2a2vA13 GLU 1 HB2 0.01 0.00 0.02 -0.04 2.09 2.08 2a2vA13 GLU 1 HB3 0.01 0.01 0.03 -0.04 1.99 1.99 2a2vA13 GLU 1 HG2 0.00 -0.02 0.05 -0.04 2.34 2.33 2a2vA13 GLU 1 HG3 0.01 0.00 0.03 -0.04 2.34 2.33 2a2vA13 CYS 2 H -0.01 -0.01 0.03 -0.55 8.50 7.96 2a2vA13 CYS 2 HA -0.02 0.13 0.28 -0.75 4.58 4.21 2a2vA13 CYS 2 HB2 -0.05 -0.01 -0.25 -0.04 2.97 2.62 2a2vA13 CYS 2 HB3 -0.04 0.01 -0.00 -0.04 2.97 2.90 2a2vA13 ARG 3 H -0.02 0.06 0.15 -0.55 8.46 8.09 2a2vA13 ARG 3 HA 0.02 0.21 0.76 -0.75 4.34 4.58 2a2vA13 ARG 3 HB2 0.00 0.19 0.20 -0.04 1.90 2.24 2a2vA13 ARG 3 HB3 0.01 -0.14 -0.02 -0.04 1.80 1.61 2a2vA13 ARG 3 HG2 0.04 -0.04 -0.09 -0.04 1.67 1.54 2a2vA13 ARG 3 HG3 0.04 -0.05 0.07 -0.04 1.67 1.69 2a2vA13 ARG 3 HD2 0.03 0.00 -0.04 -0.04 3.22 3.17 2a2vA13 ARG 3 HD3 0.01 0.07 -0.17 -0.04 3.22 3.09 2a2vA13 LYS 4 H 0.05 0.20 0.07 -0.55 8.42 8.18 2a2vA13 LYS 4 HA 0.07 0.14 0.67 -0.75 4.32 4.44 2a2vA13 LYS 4 HB2 0.09 0.08 0.04 -0.04 1.87 2.04 2a2vA13 LYS 4 HB3 0.15 -0.08 0.12 -0.04 1.79 1.95 2a2vA13 LYS 4 HG2 0.17 -0.01 -0.03 -0.04 1.46 1.56 2a2vA13 LYS 4 HG3 0.08 -0.01 -0.30 -0.04 1.46 1.19 2a2vA13 LYS 4 HD2 0.08 0.03 -0.03 -0.04 1.69 1.73 2a2vA13 LYS 4 HD3 0.08 -0.01 -0.06 -0.04 1.68 1.64 2a2vA13 LYS 4 HE2 0.04 0.01 -0.25 -0.04 2.99 2.74 2a2vA13 LYS 4 HE3 0.05 -0.08 -0.02 -0.04 2.99 2.90 2a2vA13 MET 5 H 0.20 0.10 0.07 -0.55 8.47 8.30 2a2vA13 MET 5 HA -0.11 0.09 0.39 -0.75 4.52 4.14 2a2vA13 MET 5 HB2 0.11 -0.02 0.17 -0.04 2.15 2.37 2a2vA13 MET 5 HB3 -0.21 0.07 0.00 -0.04 2.03 1.85 2a2vA13 MET 5 HG2 0.24 -0.06 0.10 -0.04 2.63 2.87 2a2vA13 MET 5 HG3 0.04 0.04 0.08 -0.04 2.56 2.68 2a2vA13 MET 5 HE3 0.02 0.03 0.08 -0.04 2.10 2.19 2a2vA13 PHE 6 H -0.27 0.40 0.28 -0.55 8.34 8.20 2a2vA13 PHE 6 HA 0.00 -0.08 0.33 -0.75 4.62 4.13 2a2vA13 PHE 6 HB2 0.01 0.24 0.04 -0.04 3.15 3.39 2a2vA13 PHE 6 HB3 -0.07 0.00 0.15 -0.04 3.06 3.10 2a2vA13 PHE 6 HD2 -0.27 0.03 -0.06 -0.04 7.28 6.94 2a2vA13 PHE 6 HE2 -0.15 0.00 -0.01 -0.04 7.38 7.18 2a2vA13 PHE 6 HZ -0.03 0.01 0.00 -0.04 7.32 7.26 2a2vA13 GLY 7 H 0.17 -0.21 0.08 -0.55 8.43 7.93 2a2vA13 GLY 7 HA2 0.10 0.24 0.89 -0.51 4.01 4.74 2a2vA13 GLY 7 HA3 0.09 -0.02 0.28 -0.51 4.01 3.84 2a2vA13 GLY 8 H 0.12 -0.28 0.11 -0.55 8.43 7.84 2a2vA13 GLY 8 HA2 0.13 0.23 0.59 -0.51 4.01 4.45 2a2vA13 GLY 8 HA3 0.08 0.26 0.92 -0.51 4.01 4.76 2a2vA13 CYS 9 H 0.05 0.35 -0.12 -0.55 8.50 8.23 2a2vA13 CYS 9 HA 0.01 0.21 0.58 -0.75 4.58 4.62 2a2vA13 CYS 9 HB2 -0.02 -0.07 -0.03 -0.04 2.97 2.81 2a2vA13 CYS 9 HB3 0.00 0.15 -0.33 -0.04 2.97 2.75 2a2vA13 SER 10 H -0.02 0.05 0.08 -0.55 8.46 8.03 2a2vA13 SER 10 HA -0.02 0.27 0.83 -0.75 4.49 4.82 2a2vA13 SER 10 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.90 2a2vA13 SER 10 HB3 -0.01 0.02 -0.03 -0.04 3.93 3.87 2a2vA13 VAL 11 H -0.02 0.02 0.12 -0.55 8.24 7.81 2a2vA13 VAL 11 HA -0.03 0.24 0.70 -0.75 4.13 4.28 2a2vA13 VAL 11 HB -0.03 0.00 -0.09 -0.04 2.12 1.97 2a2vA13 VAL 11 HG13 -0.03 -0.02 0.06 -0.04 0.97 0.94 2a2vA13 VAL 11 HG23 -0.02 0.04 -0.06 -0.04 0.95 0.87 2a2vA13 ASP 12 H -0.04 0.21 0.13 -0.55 8.40 8.15 2a2vA13 ASP 12 HA -0.06 -0.07 0.46 -0.75 4.63 4.21 2a2vA13 ASP 12 HB2 -0.04 -0.02 0.16 -0.04 2.71 2.77 2a2vA13 ASP 12 HB3 -0.05 0.05 0.07 -0.04 2.70 2.73 2a2vA13 SER 13 H -0.04 0.05 -0.25 -0.55 8.46 7.67 2a2vA13 SER 13 HA -0.06 0.20 0.60 -0.75 4.49 4.47 2a2vA13 SER 13 HB2 -0.04 0.06 0.18 -0.04 3.95 4.11 2a2vA13 SER 13 HB3 -0.04 -0.00 0.07 -0.04 3.93 3.91 2a2vA13 ASP 14 H -0.05 0.32 -0.68 -0.55 8.40 7.43 2a2vA13 ASP 14 HA -0.03 0.21 0.82 -0.75 4.63 4.88 2a2vA13 ASP 14 HB2 -0.03 -0.01 -0.05 -0.04 2.71 2.57 2a2vA13 ASP 14 HB3 -0.03 -0.04 0.02 -0.04 2.70 2.61 2a2vA13 CYS 15 H -0.07 0.17 -0.00 -0.55 8.50 8.05 2a2vA13 CYS 15 HA -0.04 0.03 0.92 -0.75 4.58 4.74 2a2vA13 CYS 15 HB2 -0.10 0.20 -0.10 -0.04 2.97 2.92 2a2vA13 CYS 15 HB3 -0.07 0.07 0.01 -0.04 2.97 2.94 2a2vA13 CYS 16 H -0.09 0.60 0.20 -0.55 8.50 8.67 2a2vA13 CYS 16 HA -0.11 0.06 0.46 -0.75 4.58 4.24 2a2vA13 CYS 16 HB2 -0.07 0.17 -0.07 -0.04 2.97 2.97 2a2vA13 CYS 16 HB3 -0.17 0.09 -0.01 -0.04 2.97 2.84 2a2vA13 ALA 17 H -0.26 0.07 0.11 -0.55 8.40 7.77 2a2vA13 ALA 17 HA -0.40 0.08 0.43 -0.75 4.34 3.69 2a2vA13 ALA 17 HB3 -0.71 0.01 0.08 -0.04 1.41 0.75 2a2vA13 HIS 18 H -0.44 0.16 0.14 -0.55 8.41 7.73 2a2vA13 HIS 18 HA -0.36 0.08 0.25 -0.75 4.63 3.84 2a2vA13 HIS 18 HB2 -1.88 0.18 0.08 -0.04 3.26 1.61 2a2vA13 HIS 18 HB3 -0.66 -0.08 0.06 -0.04 3.20 2.48 2a2vA13 HIS 18 HD2 -0.10 0.06 0.01 -0.04 6.97 6.90 2a2vA13 HIS 18 HE1 0.05 0.02 -0.06 -0.04 7.75 7.71 2a2vA13 LEU 19 H -0.36 0.25 -0.37 -0.55 8.37 7.35 2a2vA13 LEU 19 HA -0.27 0.06 0.57 -0.75 4.35 3.96 2a2vA13 LEU 19 HB2 -0.26 0.37 -0.21 -0.04 1.64 1.49 2a2vA13 LEU 19 HB3 -0.14 -0.12 -0.27 -0.04 1.64 1.07 2a2vA13 LEU 19 HG -0.52 0.09 -0.46 -0.04 1.64 0.72 2a2vA13 LEU 19 HD13 -0.27 0.08 -0.19 -0.04 0.93 0.51 2a2vA13 LEU 19 HD23 0.02 -0.03 -0.48 -0.04 0.89 0.35 2a2vA13 GLY 20 H -0.09 0.53 -0.00 -0.55 8.43 8.32 2a2vA13 GLY 20 HA2 -0.09 0.23 0.98 -0.51 4.01 4.62 2a2vA13 GLY 20 HA3 -0.07 0.06 0.28 -0.51 4.01 3.77 2a2vA13 CYS 21 H -0.08 0.21 0.10 -0.55 8.50 8.18 2a2vA13 CYS 21 HA -0.13 0.03 0.20 -0.75 4.58 3.93 2a2vA13 CYS 21 HB2 -0.06 0.08 -0.14 -0.04 2.97 2.80 2a2vA13 CYS 21 HB3 -0.07 -0.05 -0.58 -0.04 2.97 2.23 2a2vA13 LYS 22 H -0.37 0.47 0.24 -0.55 8.42 8.21 2a2vA13 LYS 22 HA -0.18 0.11 0.43 -0.75 4.32 3.92 2a2vA13 LYS 22 HB2 -0.88 -0.10 0.18 -0.04 1.87 1.03 2a2vA13 LYS 22 HB3 -0.31 -0.24 -0.04 -0.04 1.79 1.16 2a2vA13 LYS 22 HG2 -0.32 0.11 0.04 -0.04 1.46 1.25 2a2vA13 LYS 22 HG3 -0.67 -0.03 0.02 -0.04 1.46 0.74 2a2vA13 LYS 22 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.61 2a2vA13 LYS 22 HD3 -0.11 -0.05 0.06 -0.04 1.68 1.53 2a2vA13 LYS 22 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 2a2vA13 LYS 22 HE3 -0.08 0.07 -0.01 -0.04 2.99 2.93 2a2vA13 PRO 23 HA -0.05 0.17 0.38 -0.51 4.44 4.43 2a2vA13 PRO 23 HB2 -0.03 0.04 0.00 -0.04 2.28 2.24 2a2vA13 PRO 23 HB3 -0.04 0.03 0.10 -0.04 2.02 2.06 2a2vA13 PRO 23 HG2 -0.04 -0.05 0.13 -0.04 2.03 2.03 2a2vA13 PRO 23 HG3 -0.04 0.06 0.09 -0.04 2.03 2.10 2a2vA13 PRO 23 HD2 -0.08 0.00 0.23 -0.04 3.68 3.79 2a2vA13 PRO 23 HD3 -0.08 0.30 0.23 -0.04 3.65 4.06 2a2vA13 THR 24 H -0.05 0.04 -0.03 -0.55 8.28 7.69 2a2vA13 THR 24 HA -0.01 0.10 0.48 -0.75 4.39 4.20 2a2vA13 THR 24 HB 0.01 0.02 0.01 -0.04 4.32 4.32 2a2vA13 THR 24 HG23 -0.01 -0.00 0.03 -0.04 1.22 1.19 2a2vA13 LEU 25 H -0.07 -0.14 -0.37 -0.55 8.37 7.25 2a2vA13 LEU 25 HA 0.05 0.19 0.64 -0.75 4.35 4.48 2a2vA13 LEU 25 HB2 -0.18 -0.05 0.07 -0.04 1.64 1.44 2a2vA13 LEU 25 HB3 0.29 -0.12 0.15 -0.04 1.64 1.92 2a2vA13 LEU 25 HG 0.08 0.02 -0.29 -0.04 1.64 1.40 2a2vA13 LEU 25 HD13 0.14 -0.00 -0.02 -0.04 0.93 1.01 2a2vA13 LEU 25 HD23 0.22 0.01 -0.02 -0.04 0.89 1.06 2a2vA13 LYS 26 H 0.16 0.02 0.03 -0.55 8.42 8.08 2a2vA13 LYS 26 HA -0.03 0.31 0.58 -0.75 4.32 4.43 2a2vA13 LYS 26 HB2 0.05 0.02 0.23 -0.04 1.87 2.13 2a2vA13 LYS 26 HB3 0.03 0.18 -0.12 -0.04 1.79 1.84 2a2vA13 LYS 26 HG2 0.07 0.04 -0.12 -0.04 1.46 1.41 2a2vA13 LYS 26 HG3 0.17 -0.11 -0.02 -0.04 1.46 1.46 2a2vA13 LYS 26 HD2 0.09 -0.03 0.12 -0.04 1.69 1.83 2a2vA13 LYS 26 HD3 0.06 0.03 0.02 -0.04 1.68 1.74 2a2vA13 LYS 26 HE2 0.06 0.02 -0.01 -0.04 2.99 3.01 2a2vA13 LYS 26 HE3 0.10 -0.03 -0.04 -0.04 2.99 2.98 2a2vA13 TYR 27 H -0.39 0.22 0.13 -0.55 8.29 7.70 2a2vA13 TYR 27 HA 0.04 0.00 0.75 -0.75 4.56 4.60 2a2vA13 TYR 27 HB2 0.14 -0.10 0.07 -0.04 3.06 3.12 2a2vA13 TYR 27 HB3 0.10 0.17 -0.25 -0.04 2.98 2.96 2a2vA13 TYR 27 HD2 0.05 0.03 -0.33 -0.04 7.15 6.86 2a2vA13 TYR 27 HE2 0.07 0.03 -0.07 -0.04 6.85 6.84 2a2vA13 CYS 28 H 0.17 -0.09 0.12 -0.55 8.50 8.15 2a2vA13 CYS 28 HA -0.05 0.11 0.22 -0.75 4.58 4.10 2a2vA13 CYS 28 HB2 0.04 0.21 -0.07 -0.04 2.97 3.10 2a2vA13 CYS 28 HB3 -0.03 0.03 -0.29 -0.04 2.97 2.64 2a2vA13 ALA 29 H -0.07 0.68 0.07 -0.55 8.40 8.54 2a2vA13 ALA 29 HA 0.02 0.06 0.88 -0.75 4.34 4.56 2a2vA13 ALA 29 HB3 0.02 0.05 0.06 -0.04 1.41 1.50 2a2vA13 TRP 30 H 0.16 0.09 0.11 -0.55 7.97 7.78 2a2vA13 TRP 30 HA 0.04 0.35 0.58 -0.75 4.62 4.83 2a2vA13 TRP 30 HB2 -0.02 -0.06 0.16 -0.04 3.23 3.27 2a2vA13 TRP 30 HB3 0.09 -0.04 0.15 -0.04 3.23 3.39 2a2vA13 TRP 30 HD1 0.20 -0.24 -0.28 -0.04 7.22 6.86 2a2vA13 TRP 30 HE1 -0.01 -0.08 -0.00 -0.04 10.20 10.07 2a2vA13 TRP 30 HE3 0.01 -0.11 0.00 -0.04 7.59 7.45 2a2vA13 TRP 30 HZ2 0.02 -0.03 -0.03 -0.04 7.44 7.35 2a2vA13 TRP 30 HZ3 0.05 -0.05 -0.01 -0.04 7.13 7.08 2a2vA13 TRP 30 HH2 0.13 -0.02 -0.03 -0.04 7.19 7.23 2a2vA13 ASP 31 H -0.08 0.38 0.03 -0.55 8.40 8.18 2a2vA13 ASP 31 HA 0.34 0.12 0.72 -0.75 4.63 5.07 2a2vA13 ASP 31 HB2 0.02 0.04 -0.05 -0.04 2.71 2.68 2a2vA13 ASP 31 HB3 0.06 0.00 0.14 -0.04 2.70 2.86 2a2vA13 GLY 32 H 0.63 0.08 -0.12 -0.55 8.43 8.47 2a2vA13 GLY 32 HA2 0.14 0.17 0.76 -0.51 4.01 4.58 2a2vA13 GLY 32 HA3 0.27 -0.05 0.32 -0.51 4.01 4.05 2a2vA13 THR 33 H 0.01 -0.01 0.04 -0.55 8.28 7.77 2a2vA13 THR 33 HA 0.04 0.26 0.82 -0.75 4.39 4.76 2a2vA13 THR 33 HB -0.08 0.03 0.08 -0.04 4.32 4.31 2a2vA13 THR 33 HG23 -0.03 0.01 -0.10 -0.04 1.22 1.06 2a2vA13 PHE 34 H -0.35 0.07 0.05 -0.55 8.34 7.55 2a2vA13 PHE 34 HA 0.02 0.04 0.19 -0.75 4.62 4.12 2a2vA13 PHE 34 HB2 0.06 0.17 -0.50 -0.04 3.15 2.83 2a2vA13 PHE 34 HB3 0.04 0.04 0.04 -0.04 3.06 3.14 2a2vA13 PHE 34 HD2 0.08 -0.03 -0.08 -0.04 7.28 7.20 2a2vA13 PHE 34 HE2 0.07 0.01 -0.03 -0.04 7.38 7.40 2a2vA13 PHE 34 HZ -0.02 0.01 0.01 -0.04 7.32 7.27