============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 11 0.900 87.880 16.597 -24.443 -99.200 -91.000 HIS 14 0.900 86.812 20.796 -25.855 -99.200 -91.000 HIS 15 0.900 83.384 25.336 -28.793 -99.200 -91.000 TYR 21 0.840 82.959 19.047 -34.509 -99.200 -91.000 TYR 22 0.840 77.736 21.540 -30.228 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gyaZ1 LEU 27 HA 0.04 -0.05 0.05 -0.75 4.35 3.63 2gyaZ1 LEU 27 HB2 0.02 -0.02 -0.02 -0.04 1.64 1.58 2gyaZ1 LEU 27 HB3 0.03 0.03 0.08 -0.04 1.64 1.74 2gyaZ1 LEU 27 HG 0.02 -0.01 0.01 -0.04 1.64 1.62 2gyaZ1 LEU 27 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2gyaZ1 LEU 27 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 2gyaZ1 SER 28 H 0.03 0.18 0.03 -0.55 8.46 8.15 2gyaZ1 SER 28 HA 0.02 0.07 0.70 -0.75 4.49 4.53 2gyaZ1 SER 28 HB2 0.02 -0.02 0.05 -0.04 3.95 3.95 2gyaZ1 SER 28 HB3 0.03 -0.05 0.12 -0.04 3.93 3.99 2gyaZ1 VAL 29 H 0.02 0.14 0.20 -0.55 8.24 8.05 2gyaZ1 VAL 29 HA 0.20 0.05 0.61 -0.75 4.13 4.24 2gyaZ1 VAL 29 HB -0.03 0.24 -0.32 -0.04 2.12 1.97 2gyaZ1 VAL 29 HG13 -0.24 -0.07 -0.34 -0.04 0.97 0.28 2gyaZ1 VAL 29 HG23 0.09 0.01 -0.35 -0.04 0.95 0.65 2gyaZ1 ASP 30 H -0.19 0.01 -0.01 -0.55 8.40 7.66 2gyaZ1 ASP 30 HA -0.02 0.10 0.32 -0.75 4.63 4.27 2gyaZ1 ASP 30 HB2 0.11 0.05 0.07 -0.04 2.71 2.91 2gyaZ1 ASP 30 HB3 -0.49 -0.21 0.14 -0.04 2.70 2.10 2gyaZ1 LYS 31 H -0.32 -0.01 0.01 -0.55 8.42 7.55 2gyaZ1 LYS 31 HA -0.09 0.09 0.42 -0.75 4.32 4.00 2gyaZ1 LYS 31 HB2 -0.09 0.03 -0.02 -0.04 1.87 1.74 2gyaZ1 LYS 31 HB3 -0.11 0.02 0.08 -0.04 1.79 1.73 2gyaZ1 LYS 31 HG2 -0.22 -0.31 0.03 -0.04 1.46 0.92 2gyaZ1 LYS 31 HG3 -0.14 0.07 -0.03 -0.04 1.46 1.32 2gyaZ1 LYS 31 HD2 -0.24 0.09 0.01 -0.04 1.69 1.50 2gyaZ1 LYS 31 HD3 -0.59 -0.14 0.07 -0.04 1.68 0.98 2gyaZ1 LYS 31 HE2 -0.68 -0.05 -0.19 -0.04 2.99 2.03 2gyaZ1 LYS 31 HE3 -0.49 -0.10 -0.16 -0.04 2.99 2.20 2gyaZ1 THR 32 H -0.21 -0.08 -0.16 -0.55 8.28 7.28 2gyaZ1 THR 32 HA -0.07 0.18 0.53 -0.75 4.39 4.27 2gyaZ1 THR 32 HB -0.08 0.00 -0.02 -0.04 4.32 4.18 2gyaZ1 THR 32 HG23 -0.12 -0.02 -0.26 -0.04 1.22 0.77 2gyaZ1 SER 33 H -0.04 0.21 0.11 -0.55 8.46 8.19 2gyaZ1 SER 33 HA -0.02 0.11 0.74 -0.75 4.49 4.57 2gyaZ1 SER 33 HB2 -0.01 -0.06 0.02 -0.04 3.95 3.86 2gyaZ1 SER 33 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 2gyaZ1 GLY 34 H 0.02 0.38 0.14 -0.55 8.43 8.42 2gyaZ1 GLY 34 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 2gyaZ1 GLY 34 HA3 0.01 0.09 0.84 -0.51 4.01 4.44 2gyaZ1 GLU 35 H 0.03 0.09 0.09 -0.55 8.60 8.26 2gyaZ1 GLU 35 HA 0.05 0.04 0.39 -0.75 4.29 4.01 2gyaZ1 GLU 35 HB2 0.04 -0.04 0.07 -0.04 2.09 2.12 2gyaZ1 GLU 35 HB3 0.06 0.02 0.01 -0.04 1.99 2.04 2gyaZ1 GLU 35 HG2 0.02 -0.02 0.12 -0.04 2.34 2.41 2gyaZ1 GLU 35 HG3 0.02 0.00 0.07 -0.04 2.34 2.39 2gyaZ1 LYS 36 H 0.08 0.25 0.23 -0.55 8.42 8.42 2gyaZ1 LYS 36 HA 0.10 0.07 0.41 -0.75 4.32 4.15 2gyaZ1 LYS 36 HB2 0.09 -0.04 -0.09 -0.04 1.87 1.79 2gyaZ1 LYS 36 HB3 0.09 0.19 -0.61 -0.04 1.79 1.43 2gyaZ1 LYS 36 HG2 0.05 -0.09 -0.32 -0.04 1.46 1.06 2gyaZ1 LYS 36 HG3 0.05 -0.04 -0.14 -0.04 1.46 1.29 2gyaZ1 LYS 36 HD2 0.01 0.03 -0.15 -0.04 1.69 1.55 2gyaZ1 LYS 36 HD3 0.01 -0.02 -0.63 -0.04 1.68 1.01 2gyaZ1 LYS 36 HE2 -0.03 -0.11 -0.12 -0.04 2.99 2.69 2gyaZ1 LYS 36 HE3 0.02 -0.00 -0.15 -0.04 2.99 2.81 2gyaZ1 HIS 37 H -0.02 0.28 -0.00 -0.55 8.41 8.11 2gyaZ1 HIS 37 HA -0.11 0.05 0.49 -0.75 4.63 4.31 2gyaZ1 HIS 37 HB2 -0.23 0.16 -0.19 -0.04 3.26 2.96 2gyaZ1 HIS 37 HB3 -0.96 0.01 0.10 -0.04 3.20 2.31 2gyaZ1 HIS 37 HD2 -0.05 0.08 0.13 -0.04 6.97 7.08 2gyaZ1 HIS 37 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 2gyaZ1 LEU 38 H -0.30 0.18 0.08 -0.55 8.37 7.78 2gyaZ1 LEU 38 HA -0.15 0.12 0.40 -0.75 4.35 3.97 2gyaZ1 LEU 38 HB2 -0.20 -0.01 0.18 -0.04 1.64 1.56 2gyaZ1 LEU 38 HB3 -0.11 0.03 0.22 -0.04 1.64 1.74 2gyaZ1 LEU 38 HG -0.07 0.05 0.04 -0.04 1.64 1.62 2gyaZ1 LEU 38 HD13 -0.09 -0.03 0.05 -0.04 0.93 0.82 2gyaZ1 LEU 38 HD23 -0.05 0.01 0.05 -0.04 0.89 0.85 2gyaZ1 ARG 39 H -0.25 0.92 -0.34 -0.55 8.46 8.24 2gyaZ1 ARG 39 HA -0.07 0.11 0.70 -0.75 4.34 4.32 2gyaZ1 ARG 39 HB2 0.07 -0.13 0.03 -0.04 1.90 1.83 2gyaZ1 ARG 39 HB3 0.04 -0.01 0.00 -0.04 1.80 1.79 2gyaZ1 ARG 39 HG2 -0.41 -0.07 -0.78 -0.04 1.67 0.37 2gyaZ1 ARG 39 HG3 -0.13 -0.03 -0.12 -0.04 1.67 1.35 2gyaZ1 ARG 39 HD2 -0.08 0.11 0.19 -0.04 3.22 3.41 2gyaZ1 ARG 39 HD3 -0.09 -0.02 0.00 -0.04 3.22 3.07 2gyaZ1 HIS 40 H -0.23 0.06 0.14 -0.55 8.41 7.83 2gyaZ1 HIS 40 HA 0.04 0.12 0.79 -0.75 4.63 4.83 2gyaZ1 HIS 40 HB2 0.07 -0.07 0.11 -0.04 3.26 3.34 2gyaZ1 HIS 40 HB3 0.07 -0.02 0.06 -0.04 3.20 3.27 2gyaZ1 HIS 40 HD2 0.02 -0.02 0.01 -0.04 6.97 6.94 2gyaZ1 HIS 40 HE1 0.03 -0.06 -0.10 -0.04 7.75 7.57 2gyaZ1 HIS 41 H 0.11 0.03 0.14 -0.55 8.41 8.14 2gyaZ1 HIS 41 HA -0.31 0.29 0.50 -0.75 4.63 4.36 2gyaZ1 HIS 41 HB2 -0.16 -0.35 0.37 -0.04 3.26 3.07 2gyaZ1 HIS 41 HB3 -0.26 0.10 0.19 -0.04 3.20 3.18 2gyaZ1 HIS 41 HD2 0.02 -0.05 -0.25 -0.04 6.97 6.65 2gyaZ1 HIS 41 HE1 0.00 0.04 -0.05 -0.04 7.75 7.69 2gyaZ1 ILE 42 H -0.03 -0.02 0.25 -0.55 8.25 7.90 2gyaZ1 ILE 42 HA 0.05 0.26 0.84 -0.75 4.18 4.58 2gyaZ1 ILE 42 HB 0.29 -0.16 -0.06 -0.04 1.89 1.91 2gyaZ1 ILE 42 HG12 0.04 -0.05 -0.42 -0.04 1.49 1.01 2gyaZ1 ILE 42 HG13 0.22 0.21 -0.08 -0.04 1.21 1.52 2gyaZ1 ILE 42 HG23 0.07 0.02 -0.34 -0.04 0.93 0.64 2gyaZ1 ILE 42 HD13 0.17 0.04 -0.21 -0.04 0.88 0.84 2gyaZ1 THR 43 H -0.04 0.23 0.01 -0.55 8.28 7.94 2gyaZ1 THR 43 HA -0.14 0.08 0.45 -0.75 4.39 4.03 2gyaZ1 THR 43 HB -0.03 0.01 0.20 -0.04 4.32 4.45 2gyaZ1 THR 43 HG23 -0.04 0.02 -0.06 -0.04 1.22 1.09 2gyaZ1 ALA 44 H -0.07 0.18 0.16 -0.55 8.40 8.12 2gyaZ1 ALA 44 HA -0.03 0.07 0.35 -0.75 4.34 3.98 2gyaZ1 ALA 44 HB3 -0.02 0.05 -0.10 -0.04 1.41 1.31 2gyaZ1 ASP 45 H -0.03 0.04 0.14 -0.55 8.40 8.01 2gyaZ1 ASP 45 HA -0.02 0.08 0.57 -0.75 4.63 4.50 2gyaZ1 ASP 45 HB2 -0.05 -0.08 -0.37 -0.04 2.71 2.16 2gyaZ1 ASP 45 HB3 -0.04 0.03 -0.13 -0.04 2.70 2.51 2gyaZ1 GLY 46 H 0.05 -0.07 0.15 -0.55 8.43 8.01 2gyaZ1 GLY 46 HA2 -0.03 -0.38 0.55 -0.51 4.01 3.65 2gyaZ1 GLY 46 HA3 0.01 0.18 0.59 -0.51 4.01 4.28 2gyaZ1 TYR 47 H -0.24 0.10 0.26 -0.55 8.29 7.86 2gyaZ1 TYR 47 HA -0.50 0.12 0.34 -0.75 4.56 3.76 2gyaZ1 TYR 47 HB2 -0.07 -0.08 -0.02 -0.04 3.06 2.85 2gyaZ1 TYR 47 HB3 -0.09 0.27 -0.34 -0.04 2.98 2.77 2gyaZ1 TYR 47 HD2 -0.05 -0.08 -0.22 -0.04 7.15 6.76 2gyaZ1 TYR 47 HE2 -0.02 0.08 -0.08 -0.04 6.85 6.79 2gyaZ1 TYR 48 H 0.15 0.16 -0.10 -0.55 8.29 7.95 2gyaZ1 TYR 48 HA -0.21 0.17 0.46 -0.75 4.56 4.24 2gyaZ1 TYR 48 HB2 -0.01 -0.05 0.08 -0.04 3.06 3.03 2gyaZ1 TYR 48 HB3 -0.07 0.15 0.09 -0.04 2.98 3.11 2gyaZ1 TYR 48 HD2 -0.00 -0.17 0.02 -0.04 7.15 6.95 2gyaZ1 TYR 48 HE2 0.00 -0.03 -0.04 -0.04 6.85 6.73 2gyaZ1 ARG 49 H 0.46 -0.41 0.27 -0.55 8.46 8.23 2gyaZ1 ARG 49 HA 0.15 0.18 0.67 -0.75 4.34 4.60 2gyaZ1 ARG 49 HB2 0.09 0.08 -0.10 -0.04 1.90 1.93 2gyaZ1 ARG 49 HB3 0.08 -0.06 -0.00 -0.04 1.80 1.78 2gyaZ1 ARG 49 HG2 0.07 0.03 0.11 -0.04 1.67 1.84 2gyaZ1 ARG 49 HG3 0.06 0.04 0.08 -0.04 1.67 1.81 2gyaZ1 ARG 49 HD2 0.03 -0.04 -0.07 -0.04 3.22 3.10 2gyaZ1 ARG 49 HD3 0.03 0.01 -0.01 -0.04 3.22 3.21 2gyaZ1 GLY 50 H 0.44 -0.34 0.19 -0.55 8.43 8.18 2gyaZ1 GLY 50 HA2 0.11 0.16 0.42 -0.51 4.01 4.20 2gyaZ1 GLY 50 HA3 0.23 -0.06 0.44 -0.51 4.01 4.11 2gyaZ1 ARG 51 H 0.15 -0.06 0.22 -0.55 8.46 8.21 2gyaZ1 ARG 51 HA 0.09 0.20 0.66 -0.75 4.34 4.54 2gyaZ1 ARG 51 HB2 0.06 0.02 -0.26 -0.04 1.90 1.68 2gyaZ1 ARG 51 HB3 0.06 -0.03 0.00 -0.04 1.80 1.78 2gyaZ1 ARG 51 HG2 0.04 0.00 0.18 -0.04 1.67 1.85 2gyaZ1 ARG 51 HG3 0.04 0.06 0.13 -0.04 1.67 1.85 2gyaZ1 ARG 51 HD2 0.03 -0.03 0.02 -0.04 3.22 3.20 2gyaZ1 ARG 51 HD3 0.02 0.00 0.03 -0.04 3.22 3.23 2gyaZ1 LYS 52 H 0.18 -0.18 0.16 -0.55 8.42 8.03 2gyaZ1 LYS 52 HA 0.07 0.28 0.91 -0.75 4.32 4.83 2gyaZ1 LYS 52 HB2 0.13 -0.09 0.13 -0.04 1.87 1.99 2gyaZ1 LYS 52 HB3 0.11 -0.04 0.14 -0.04 1.79 1.96 2gyaZ1 LYS 52 HG2 0.06 -0.00 0.06 -0.04 1.46 1.53 2gyaZ1 LYS 52 HG3 0.06 0.11 -0.03 -0.04 1.46 1.57 2gyaZ1 LYS 52 HD2 0.05 0.00 0.02 -0.04 1.69 1.72 2gyaZ1 LYS 52 HD3 0.04 0.04 -0.01 -0.04 1.68 1.72 2gyaZ1 LYS 52 HE2 0.06 0.07 -0.12 -0.04 2.99 2.96 2gyaZ1 LYS 52 HE3 0.08 -0.20 0.03 -0.04 2.99 2.87 2gyaZ1 VAL 53 H 0.08 0.02 0.09 -0.55 8.24 7.88 2gyaZ1 VAL 53 HA 0.09 -0.08 0.42 -0.75 4.13 3.82 2gyaZ1 VAL 53 HB 0.09 0.46 0.56 -0.04 2.12 3.19 2gyaZ1 VAL 53 HG13 0.21 -0.02 -0.09 -0.04 0.97 1.02 2gyaZ1 VAL 53 HG23 0.20 -0.08 -0.23 -0.04 0.95 0.80 2gyaZ1 ILE 54 H 0.05 0.10 0.17 -0.55 8.25 8.03 2gyaZ1 ILE 54 HA 0.01 0.35 0.95 -0.75 4.18 4.74 2gyaZ1 ILE 54 HB 0.01 -0.09 0.08 -0.04 1.89 1.86 2gyaZ1 ILE 54 HG12 0.02 0.02 -0.02 -0.04 1.49 1.47 2gyaZ1 ILE 54 HG13 0.03 -0.11 0.07 -0.04 1.21 1.16 2gyaZ1 ILE 54 HG23 0.02 0.00 -0.14 -0.04 0.93 0.77 2gyaZ1 ILE 54 HD13 0.02 0.01 -0.23 -0.04 0.88 0.64 2gyaZ1 ALA 55 H -0.00 0.16 0.03 -0.55 8.40 8.04 2gyaZ1 ALA 55 HA -0.01 0.22 0.64 -0.75 4.34 4.43 2gyaZ1 ALA 55 HB3 -0.02 0.02 -0.06 -0.04 1.41 1.31