============================================================================= 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 1 0.900 -14.259 33.304 -23.050 -99.200 -91.000 HIS 20 0.900 -38.927 33.383 -4.578 -99.200 -91.000 TYR 33 0.840 -49.591 38.465 6.532 -99.200 -91.000 HIS 58 0.900 -13.270 28.968 -12.164 -99.200 -91.000 HIS 62 0.900 -9.180 26.450 -13.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3aaiA1 HIS 7 HA 0.03 -0.07 0.16 -0.75 4.63 4.00 3aaiA1 HIS 7 HB2 0.01 -0.02 -0.06 -0.04 3.26 3.16 3aaiA1 HIS 7 HB3 0.01 0.00 -0.02 -0.04 3.20 3.15 3aaiA1 HIS 7 HD2 0.02 0.01 0.02 -0.04 6.97 6.98 3aaiA1 HIS 7 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 3aaiA1 LEU 8 H 0.10 0.05 0.05 -0.55 8.37 8.02 3aaiA1 LEU 8 HA 0.07 0.03 0.40 -0.75 4.35 4.09 3aaiA1 LEU 8 HB2 0.04 0.03 0.10 -0.04 1.64 1.77 3aaiA1 LEU 8 HB3 0.02 -0.03 0.08 -0.04 1.64 1.66 3aaiA1 LEU 8 HG 0.02 0.02 -0.17 -0.04 1.64 1.47 3aaiA1 LEU 8 HD13 0.04 -0.02 0.06 -0.04 0.93 0.96 3aaiA1 LEU 8 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 3aaiA1 ASP 9 H 0.04 0.10 0.18 -0.55 8.40 8.17 3aaiA1 ASP 9 HA 0.03 0.19 0.42 -0.75 4.63 4.52 3aaiA1 ASP 9 HB2 0.01 0.16 0.17 -0.04 2.71 3.01 3aaiA1 ASP 9 HB3 0.02 -0.11 0.17 -0.04 2.70 2.74 3aaiA1 PRO 10 HA 0.01 0.12 0.49 -0.51 4.44 4.55 3aaiA1 PRO 10 HB2 0.01 -0.02 0.09 -0.04 2.28 2.32 3aaiA1 PRO 10 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 3aaiA1 PRO 10 HG2 0.02 0.05 0.09 -0.04 2.03 2.15 3aaiA1 PRO 10 HG3 0.03 0.11 0.09 -0.04 2.03 2.22 3aaiA1 PRO 10 HD2 0.02 0.05 0.24 -0.04 3.68 3.94 3aaiA1 PRO 10 HD3 0.03 0.28 0.19 -0.04 3.65 4.11 3aaiA1 LYS 11 H 0.01 0.17 -0.13 -0.55 8.42 7.91 3aaiA1 LYS 11 HA 0.01 0.10 0.47 -0.75 4.32 4.14 3aaiA1 VAL 12 H 0.01 0.14 -0.37 -0.55 8.24 7.47 3aaiA1 VAL 12 HA 0.01 0.09 0.50 -0.75 4.13 3.98 3aaiA1 VAL 12 HB 0.02 0.13 0.09 -0.04 2.12 2.31 3aaiA1 VAL 12 HG13 0.02 0.02 -0.01 -0.04 0.97 0.95 3aaiA1 VAL 12 HG23 0.01 -0.02 0.03 -0.04 0.95 0.94 3aaiA1 ARG 13 H 0.01 0.56 -0.10 -0.55 8.46 8.38 3aaiA1 ARG 13 HA 0.00 0.05 0.36 -0.75 4.34 3.99 3aaiA1 ARG 13 HB2 0.01 0.11 0.14 -0.04 1.90 2.11 3aaiA1 ARG 13 HB3 -0.00 -0.04 -0.02 -0.04 1.80 1.70 3aaiA1 ARG 13 HG2 0.00 -0.04 -0.01 -0.04 1.67 1.57 3aaiA1 ARG 13 HG3 0.01 0.19 -0.15 -0.04 1.67 1.68 3aaiA1 ARG 13 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 3aaiA1 ARG 13 HD3 -0.01 0.00 -0.04 -0.04 3.22 3.13 3aaiA1 GLU 14 H 0.01 0.43 -0.29 -0.55 8.60 8.19 3aaiA1 GLU 14 HA 0.00 0.02 0.41 -0.75 4.29 3.97 3aaiA1 GLU 14 HB2 0.00 0.10 0.16 -0.04 2.09 2.31 3aaiA1 GLU 14 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 3aaiA1 GLU 14 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 3aaiA1 GLU 14 HG3 0.00 0.37 0.14 -0.04 2.34 2.81 3aaiA1 GLU 15 H 0.01 0.51 -0.08 -0.55 8.60 8.49 3aaiA1 GLU 15 HA 0.00 -0.01 0.47 -0.75 4.29 4.00 3aaiA1 GLU 15 HB2 0.01 0.03 0.17 -0.04 2.09 2.25 3aaiA1 GLU 15 HB3 0.01 0.09 0.18 -0.04 1.99 2.23 3aaiA1 GLU 15 HG2 0.01 0.01 0.01 -0.04 2.34 2.32 3aaiA1 GLU 15 HG3 0.01 0.02 -0.11 -0.04 2.34 2.21 3aaiA1 ALA 16 H 0.01 0.69 -0.19 -0.55 8.40 8.36 3aaiA1 ALA 16 HA 0.01 0.01 0.44 -0.75 4.34 4.04 3aaiA1 ALA 16 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 3aaiA1 ARG 17 H 0.00 0.55 -0.15 -0.55 8.46 8.31 3aaiA1 ARG 17 HA 0.00 0.02 0.43 -0.75 4.34 4.03 3aaiA1 ARG 17 HB2 0.00 0.12 0.18 -0.04 1.90 2.16 3aaiA1 ARG 17 HB3 0.00 -0.07 0.01 -0.04 1.80 1.70 3aaiA1 ARG 17 HG2 -0.00 -0.05 0.03 -0.04 1.67 1.61 3aaiA1 ARG 17 HG3 -0.00 0.27 0.05 -0.04 1.67 1.95 3aaiA1 ARG 17 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 3aaiA1 ARG 17 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 3aaiA1 ARG 18 H 0.00 0.51 -0.11 -0.55 8.46 8.31 3aaiA1 ARG 18 HA 0.00 0.00 0.47 -0.75 4.34 4.06 3aaiA1 ARG 18 HB2 0.00 0.13 0.19 -0.04 1.90 2.18 3aaiA1 ARG 18 HB3 0.00 -0.06 0.07 -0.04 1.80 1.77 3aaiA1 ARG 18 HG2 0.00 -0.07 0.05 -0.04 1.67 1.61 3aaiA1 ARG 18 HG3 0.00 0.37 0.14 -0.04 1.67 2.14 3aaiA1 ARG 18 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 3aaiA1 ARG 18 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.17 3aaiA1 ARG 19 H 0.01 0.63 -0.08 -0.55 8.46 8.46 3aaiA1 ARG 19 HA 0.01 -0.00 0.46 -0.75 4.34 4.05 3aaiA1 ARG 19 HB2 0.01 0.09 0.13 -0.04 1.90 2.09 3aaiA1 ARG 19 HB3 0.01 -0.04 0.08 -0.04 1.80 1.81 3aaiA1 ARG 19 HG2 0.01 -0.12 0.05 -0.04 1.67 1.57 3aaiA1 ARG 19 HG3 0.01 0.57 0.14 -0.04 1.67 2.34 3aaiA1 ARG 19 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 3aaiA1 ARG 19 HD3 0.01 0.04 -0.05 -0.04 3.22 3.17 3aaiA1 LEU 20 H 0.01 0.61 -0.16 -0.55 8.37 8.28 3aaiA1 LEU 20 HA 0.01 0.02 0.53 -0.75 4.35 4.15 3aaiA1 LEU 20 HB2 0.00 0.10 0.15 -0.04 1.64 1.85 3aaiA1 LEU 20 HB3 0.00 -0.08 0.06 -0.04 1.64 1.59 3aaiA1 LEU 20 HG 0.00 0.16 0.11 -0.04 1.64 1.87 3aaiA1 LEU 20 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 3aaiA1 LEU 20 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 3aaiA1 LEU 21 H 0.01 0.51 -0.25 -0.55 8.37 8.09 3aaiA1 LEU 21 HA 0.01 0.02 0.50 -0.75 4.35 4.12 3aaiA1 LEU 21 HB2 0.01 0.14 0.16 -0.04 1.64 1.90 3aaiA1 LEU 21 HB3 0.01 0.11 0.19 -0.04 1.64 1.90 3aaiA1 LEU 21 HG 0.01 -0.04 -0.09 -0.04 1.64 1.48 3aaiA1 LEU 21 HD13 0.01 -0.01 0.06 -0.04 0.93 0.94 3aaiA1 LEU 21 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 3aaiA1 SER 22 H 0.01 0.45 -0.14 -0.55 8.46 8.23 3aaiA1 SER 22 HA 0.02 0.02 0.46 -0.75 4.49 4.23 3aaiA1 SER 22 HB2 0.02 0.15 0.17 -0.04 3.95 4.25 3aaiA1 SER 22 HB3 0.02 -0.05 0.04 -0.04 3.93 3.89 3aaiA1 ALA 23 H 0.03 0.51 -0.11 -0.55 8.40 8.29 3aaiA1 ALA 23 HA 0.09 -0.01 0.41 -0.75 4.34 4.08 3aaiA1 ALA 23 HB3 0.02 0.05 0.12 -0.04 1.41 1.56 3aaiA1 LYS 24 H 0.02 0.61 -0.27 -0.55 8.42 8.23 3aaiA1 LYS 24 HA 0.02 -0.01 0.44 -0.75 4.32 4.01 3aaiA1 LYS 24 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 3aaiA1 LYS 24 HB3 0.02 0.16 0.22 -0.04 1.79 2.14 3aaiA1 LYS 24 HG2 0.02 -0.02 -0.32 -0.04 1.46 1.10 3aaiA1 LYS 24 HG3 0.01 -0.05 0.02 -0.04 1.46 1.40 3aaiA1 LYS 24 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 3aaiA1 LYS 24 HD3 0.01 0.04 0.03 -0.04 1.68 1.71 3aaiA1 LYS 24 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 3aaiA1 LYS 24 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 3aaiA1 GLY 25 H 0.03 0.51 -0.14 -0.55 8.43 8.29 3aaiA1 GLY 25 HA2 0.03 -0.01 0.46 -0.51 4.01 3.97 3aaiA1 GLY 25 HA3 0.03 0.04 0.35 -0.51 4.01 3.92 3aaiA1 HIS 26 H 0.13 0.67 -0.15 -0.55 8.41 8.51 3aaiA1 HIS 26 HA 0.00 -0.02 0.45 -0.75 4.63 4.31 3aaiA1 HIS 26 HB2 0.00 0.05 0.12 -0.04 3.26 3.40 3aaiA1 HIS 26 HB3 0.00 0.15 0.18 -0.04 3.20 3.49 3aaiA1 HIS 26 HD2 0.00 -0.07 0.09 -0.04 6.97 6.94 3aaiA1 HIS 26 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 3aaiA1 LEU 27 H 0.07 0.61 -0.08 -0.55 8.37 8.42 3aaiA1 LEU 27 HA -0.02 -0.02 0.41 -0.75 4.35 3.96 3aaiA1 LEU 27 HB2 -0.00 0.11 0.17 -0.04 1.64 1.88 3aaiA1 LEU 27 HB3 0.01 0.12 0.15 -0.04 1.64 1.88 3aaiA1 LEU 27 HG -0.01 -0.03 -0.03 -0.04 1.64 1.54 3aaiA1 LEU 27 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.88 3aaiA1 LEU 27 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 3aaiA1 GLU 28 H 0.04 0.54 -0.20 -0.55 8.60 8.43 3aaiA1 GLU 28 HA 0.02 0.01 0.46 -0.75 4.29 4.02 3aaiA1 GLU 28 HB2 0.03 0.17 0.12 -0.04 2.09 2.36 3aaiA1 GLU 28 HB3 0.02 -0.07 0.06 -0.04 1.99 1.96 3aaiA1 GLU 28 HG2 0.01 -0.06 0.03 -0.04 2.34 2.29 3aaiA1 GLU 28 HG3 0.02 0.29 0.09 -0.04 2.34 2.70 3aaiA1 GLY 29 H 0.08 0.40 -0.36 -0.55 8.43 8.00 3aaiA1 GLY 29 HA2 0.04 -0.00 0.50 -0.51 4.01 4.04 3aaiA1 GLY 29 HA3 0.08 0.05 0.33 -0.51 4.01 3.96 3aaiA1 ILE 30 H 0.06 0.38 -0.16 -0.55 8.25 7.97 3aaiA1 ILE 30 HA 0.04 0.00 0.44 -0.75 4.18 3.91 3aaiA1 ILE 30 HB -0.00 0.15 0.14 -0.04 1.89 2.13 3aaiA1 ILE 30 HG12 0.02 -0.08 -0.01 -0.04 1.49 1.38 3aaiA1 ILE 30 HG13 0.01 0.20 0.06 -0.04 1.21 1.44 3aaiA1 ILE 30 HG23 0.00 -0.02 -0.00 -0.04 0.93 0.86 3aaiA1 ILE 30 HD13 -0.12 -0.01 -0.16 -0.04 0.88 0.55 3aaiA1 LEU 31 H 0.02 0.30 -0.24 -0.55 8.37 7.91 3aaiA1 LEU 31 HA 0.01 0.00 0.41 -0.75 4.35 4.02 3aaiA1 LEU 31 HB2 0.02 0.12 0.23 -0.04 1.64 1.96 3aaiA1 LEU 31 HB3 0.01 -0.05 -0.03 -0.04 1.64 1.52 3aaiA1 LEU 31 HG 0.01 0.05 0.03 -0.04 1.64 1.68 3aaiA1 LEU 31 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 3aaiA1 LEU 31 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 3aaiA1 ARG 32 H 0.02 0.42 -0.26 -0.55 8.46 8.09 3aaiA1 ARG 32 HA 0.01 -0.01 0.27 -0.75 4.34 3.86 3aaiA1 ARG 32 HB2 0.02 0.07 0.14 -0.04 1.90 2.08 3aaiA1 ARG 32 HB3 0.03 0.09 0.15 -0.04 1.80 2.03 3aaiA1 ARG 32 HG2 0.02 -0.03 0.07 -0.04 1.67 1.69 3aaiA1 ARG 32 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 3aaiA1 ARG 32 HD2 0.01 -0.05 0.02 -0.04 3.22 3.16 3aaiA1 ARG 32 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 3aaiA1 LEU 34 HA 0.01 -0.10 0.34 -0.75 4.35 3.84 3aaiA1 LEU 34 HB2 0.01 0.11 0.10 -0.04 1.64 1.81 3aaiA1 LEU 34 HB3 0.00 -0.08 -0.01 -0.04 1.64 1.51 3aaiA1 LEU 34 HG 0.01 0.09 0.12 -0.04 1.64 1.83 3aaiA1 LEU 34 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 3aaiA1 LEU 34 HD23 0.00 -0.04 0.04 -0.04 0.89 0.86 3aaiA1 GLU 35 H 0.01 0.52 -1.04 -0.55 8.60 7.55 3aaiA1 GLU 35 HA 0.00 -0.02 0.39 -0.75 4.29 3.90 3aaiA1 GLU 35 HB2 0.01 0.07 0.08 -0.04 2.09 2.20 3aaiA1 GLU 35 HB3 0.00 -0.14 0.15 -0.04 1.99 1.96 3aaiA1 GLU 35 HG2 0.00 -0.11 -0.01 -0.04 2.34 2.18 3aaiA1 GLU 35 HG3 0.01 0.58 0.05 -0.04 2.34 2.94 3aaiA1 ASP 36 H 0.01 0.16 -0.64 -0.55 8.40 7.38 3aaiA1 ASP 36 HA 0.00 0.02 0.81 -0.75 4.63 4.70 3aaiA1 ASP 36 HB2 0.02 0.06 0.04 -0.04 2.71 2.78 3aaiA1 ASP 36 HB3 0.01 0.07 0.02 -0.04 2.70 2.76 3aaiA1 GLU 37 H -0.01 0.09 0.13 -0.55 8.60 8.27 3aaiA1 GLU 37 HA -0.02 0.11 0.36 -0.75 4.29 4.00 3aaiA1 GLU 37 HB2 -0.02 -0.06 0.11 -0.04 2.09 2.08 3aaiA1 GLU 37 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.97 3aaiA1 GLU 37 HG2 -0.01 0.05 0.04 -0.04 2.34 2.38 3aaiA1 GLU 37 HG3 -0.01 0.02 0.11 -0.04 2.34 2.43 3aaiA1 LYS 38 H -0.03 0.04 -0.18 -0.55 8.42 7.69 3aaiA1 LYS 38 HA -0.09 0.10 0.73 -0.75 4.32 4.30 3aaiA1 LYS 38 HB2 -0.07 -0.01 0.07 -0.04 1.87 1.82 3aaiA1 LYS 38 HB3 -0.15 -0.00 -0.00 -0.04 1.79 1.59 3aaiA1 LYS 38 HG2 -0.03 -0.06 -0.00 -0.04 1.46 1.32 3aaiA1 LYS 38 HG3 -0.04 0.00 -0.00 -0.04 1.46 1.38 3aaiA1 LYS 38 HD2 -0.07 0.00 -0.02 -0.04 1.69 1.57 3aaiA1 LYS 38 HD3 -0.05 0.10 -0.26 -0.04 1.68 1.43 3aaiA1 LYS 38 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.84 3aaiA1 LYS 38 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3aaiA1 VAL 39 H -0.14 0.19 0.17 -0.55 8.24 7.91 3aaiA1 VAL 39 HA -0.08 0.21 0.95 -0.75 4.13 4.45 3aaiA1 VAL 39 HB -0.05 -0.06 0.03 -0.04 2.12 2.01 3aaiA1 VAL 39 HG13 0.01 -0.03 -0.21 -0.04 0.97 0.70 3aaiA1 VAL 39 HG23 -0.02 0.05 -0.26 -0.04 0.95 0.67 3aaiA1 TYR 40 H 0.10 0.27 0.06 -0.55 8.29 8.18 3aaiA1 TYR 40 HA 0.00 0.15 0.77 -0.75 4.56 4.73 3aaiA1 TYR 40 HB2 0.01 0.05 0.22 -0.04 3.06 3.30 3aaiA1 TYR 40 HB3 0.01 -0.12 0.14 -0.04 2.98 2.97 3aaiA1 TYR 40 HD2 0.00 0.01 0.01 -0.04 7.15 7.13 3aaiA1 TYR 40 HE2 0.00 0.03 -0.04 -0.04 6.85 6.80 3aaiA1 CYS 41 H 0.02 0.36 0.07 -0.55 8.50 8.40 3aaiA1 CYS 41 HA 0.03 0.11 0.32 -0.75 4.58 4.29 3aaiA1 CYS 41 HB2 0.03 -0.05 0.15 -0.04 2.97 3.06 3aaiA1 CYS 41 HB3 0.02 0.04 -0.00 -0.04 2.97 2.98 3aaiA1 VAL 42 H 0.07 0.11 -0.15 -0.55 8.24 7.72 3aaiA1 VAL 42 HA 0.03 0.10 0.44 -0.75 4.13 3.95 3aaiA1 VAL 42 HB 0.05 -0.01 0.05 -0.04 2.12 2.17 3aaiA1 VAL 42 HG13 0.02 0.02 -0.07 -0.04 0.97 0.90 3aaiA1 VAL 42 HG23 0.03 0.01 0.04 -0.04 0.95 1.00 3aaiA1 ASP 43 H 0.09 0.19 -0.16 -0.55 8.40 7.97 3aaiA1 ASP 43 HA 0.02 0.06 0.49 -0.75 4.63 4.46 3aaiA1 ASP 43 HB2 0.01 -0.05 0.12 -0.04 2.71 2.75 3aaiA1 ASP 43 HB3 0.10 0.11 0.13 -0.04 2.70 2.99 3aaiA1 VAL 44 H 0.07 0.50 -0.08 -0.55 8.24 8.17 3aaiA1 VAL 44 HA 0.04 0.06 0.45 -0.75 4.13 3.92 3aaiA1 VAL 44 HB 0.03 0.07 0.13 -0.04 2.12 2.31 3aaiA1 VAL 44 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 3aaiA1 VAL 44 HG23 0.05 0.03 -0.01 -0.04 0.95 0.98 3aaiA1 LEU 45 H 0.03 0.53 -0.12 -0.55 8.37 8.26 3aaiA1 LEU 45 HA 0.00 0.04 0.45 -0.75 4.35 4.08 3aaiA1 LEU 45 HB2 0.02 0.09 0.18 -0.04 1.64 1.88 3aaiA1 LEU 45 HB3 0.01 -0.04 0.04 -0.04 1.64 1.61 3aaiA1 LEU 45 HG 0.02 0.22 0.06 -0.04 1.64 1.90 3aaiA1 LEU 45 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 3aaiA1 LEU 45 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 3aaiA1 LYS 46 H 0.02 0.47 -0.19 -0.55 8.42 8.16 3aaiA1 LYS 46 HA 0.01 0.01 0.47 -0.75 4.32 4.06 3aaiA1 LYS 46 HB2 0.02 0.10 0.22 -0.04 1.87 2.17 3aaiA1 LYS 46 HB3 0.02 -0.04 0.01 -0.04 1.79 1.74 3aaiA1 LYS 46 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 3aaiA1 LYS 46 HG3 0.01 0.17 0.10 -0.04 1.46 1.71 3aaiA1 LYS 46 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 3aaiA1 LYS 46 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 3aaiA1 LYS 46 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 3aaiA1 LYS 46 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 3aaiA1 GLN 47 H 0.02 0.65 -0.06 -0.55 8.47 8.53 3aaiA1 GLN 47 HA 0.06 0.01 0.47 -0.75 4.36 4.15 3aaiA1 GLN 47 HB2 0.02 0.10 0.19 -0.04 2.15 2.42 3aaiA1 GLN 47 HB3 0.03 -0.03 0.03 -0.04 2.02 2.01 3aaiA1 GLN 47 HG2 0.06 0.26 0.07 -0.04 2.40 2.74 3aaiA1 GLN 47 HG3 0.08 -0.00 -0.03 -0.04 2.39 2.39 3aaiA1 GLN 47 HE21 0.05 -0.02 -0.01 -0.04 6.97 6.94 3aaiA1 GLN 47 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.66 3aaiA1 LEU 48 H -0.02 0.62 -0.11 -0.55 8.37 8.31 3aaiA1 LEU 48 HA -0.09 0.01 0.41 -0.75 4.35 3.92 3aaiA1 LEU 48 HB2 -0.02 0.14 0.21 -0.04 1.64 1.93 3aaiA1 LEU 48 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.53 3aaiA1 LEU 48 HG -0.02 0.12 0.11 -0.04 1.64 1.81 3aaiA1 LEU 48 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 3aaiA1 LEU 48 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.83 3aaiA1 LYS 49 H -0.02 0.55 -0.14 -0.55 8.42 8.26 3aaiA1 LYS 49 HA -0.02 0.01 0.46 -0.75 4.32 4.01 3aaiA1 LYS 49 HB2 -0.00 0.10 0.16 -0.04 1.87 2.09 3aaiA1 LYS 49 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.74 3aaiA1 LYS 49 HG2 -0.01 0.22 0.11 -0.04 1.46 1.74 3aaiA1 LYS 49 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.38 3aaiA1 LYS 49 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 3aaiA1 LYS 49 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 3aaiA1 LYS 49 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 3aaiA1 LYS 49 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 3aaiA1 ALA 50 H -0.03 0.46 -0.34 -0.55 8.40 7.94 3aaiA1 ALA 50 HA 0.02 0.00 0.49 -0.75 4.34 4.10 3aaiA1 ALA 50 HB3 0.09 0.04 0.15 -0.04 1.41 1.65 3aaiA1 VAL 51 H -0.20 0.65 0.01 -0.55 8.24 8.14 3aaiA1 VAL 51 HA -0.11 -0.01 0.49 -0.75 4.13 3.75 3aaiA1 VAL 51 HB -0.16 0.12 0.18 -0.04 2.12 2.22 3aaiA1 VAL 51 HG13 -0.07 -0.02 -0.06 -0.04 0.97 0.77 3aaiA1 VAL 51 HG23 -0.59 0.04 -0.01 -0.04 0.95 0.35 3aaiA1 GLU 52 H -0.06 0.64 -0.13 -0.55 8.60 8.50 3aaiA1 GLU 52 HA -0.02 0.00 0.42 -0.75 4.29 3.93 3aaiA1 GLU 52 HB2 -0.02 0.12 0.16 -0.04 2.09 2.31 3aaiA1 GLU 52 HB3 -0.02 -0.05 0.06 -0.04 1.99 1.95 3aaiA1 GLU 52 HG2 -0.03 -0.07 0.04 -0.04 2.34 2.25 3aaiA1 GLU 52 HG3 -0.04 0.53 0.11 -0.04 2.34 2.90 3aaiA1 GLY 53 H -0.01 0.45 -0.34 -0.55 8.43 7.98 3aaiA1 GLY 53 HA2 0.00 -0.00 0.46 -0.51 4.01 3.95 3aaiA1 GLY 53 HA3 0.01 0.08 0.34 -0.51 4.01 3.92 3aaiA1 ALA 54 H 0.01 0.49 -0.09 -0.55 8.40 8.26 3aaiA1 ALA 54 HA 0.02 0.01 0.47 -0.75 4.34 4.08 3aaiA1 ALA 54 HB3 0.04 0.03 0.14 -0.04 1.41 1.57 3aaiA1 LEU 55 H -0.00 0.51 -0.18 -0.55 8.37 8.15 3aaiA1 LEU 55 HA 0.00 0.01 0.46 -0.75 4.35 4.06 3aaiA1 LEU 55 HB2 -0.01 0.15 0.18 -0.04 1.64 1.91 3aaiA1 LEU 55 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.60 3aaiA1 LEU 55 HG -0.01 0.27 0.09 -0.04 1.64 1.94 3aaiA1 LEU 55 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 3aaiA1 LEU 55 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 3aaiA1 ASP 56 H -0.00 0.55 -0.10 -0.55 8.40 8.30 3aaiA1 ASP 56 HA -0.00 0.01 0.42 -0.75 4.63 4.30 3aaiA1 ASP 56 HB2 0.00 0.14 0.25 -0.04 2.71 3.06 3aaiA1 ASP 56 HB3 0.00 -0.06 -0.01 -0.04 2.70 2.60 3aaiA1 ARG 57 H 0.01 0.52 -0.19 -0.55 8.46 8.24 3aaiA1 ARG 57 HA 0.01 -0.01 0.46 -0.75 4.34 4.04 3aaiA1 ARG 57 HB2 0.01 0.14 0.15 -0.04 1.90 2.16 3aaiA1 ARG 57 HB3 0.01 -0.06 0.04 -0.04 1.80 1.74 3aaiA1 ARG 57 HG2 0.01 -0.06 0.05 -0.04 1.67 1.62 3aaiA1 ARG 57 HG3 0.01 0.24 0.09 -0.04 1.67 1.96 3aaiA1 ARG 57 HD2 0.01 -0.03 0.02 -0.04 3.22 3.17 3aaiA1 ARG 57 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 3aaiA1 VAL 58 H 0.01 0.39 -0.27 -0.55 8.24 7.81 3aaiA1 VAL 58 HA 0.01 0.02 0.54 -0.75 4.13 3.94 3aaiA1 VAL 58 HB 0.00 0.14 0.20 -0.04 2.12 2.42 3aaiA1 VAL 58 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 3aaiA1 VAL 58 HG23 0.01 0.04 0.03 -0.04 0.95 0.99 3aaiA1 GLY 59 H 0.00 0.55 0.01 -0.55 8.43 8.44 3aaiA1 GLY 59 HA2 -0.00 -0.01 0.41 -0.51 4.01 3.89 3aaiA1 GLY 59 HA3 -0.00 0.01 0.32 -0.51 4.01 3.83 3aaiA1 GLU 60 H 0.01 0.51 -0.34 -0.55 8.60 8.23 3aaiA1 GLU 60 HA 0.01 -0.03 0.29 -0.75 4.29 3.81 3aaiA1 GLU 60 HB2 0.01 0.10 0.11 -0.04 2.09 2.27 3aaiA1 GLU 60 HB3 0.01 0.21 0.18 -0.04 1.99 2.35 3aaiA1 GLU 60 HG2 0.01 -0.06 0.11 -0.04 2.34 2.36 3aaiA1 GLU 60 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 3aaiA1 VAL 62 HA 0.02 -0.17 0.33 -0.75 4.13 3.56 3aaiA1 VAL 62 HB -0.00 0.11 0.09 -0.04 2.12 2.28 3aaiA1 VAL 62 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.80 3aaiA1 VAL 62 HG23 0.00 0.03 0.05 -0.04 0.95 0.99 3aaiA1 LEU 63 H 0.02 0.78 -0.61 -0.55 8.37 8.01 3aaiA1 LEU 63 HA 0.06 -0.02 0.42 -0.75 4.35 4.06 3aaiA1 LEU 63 HB2 0.02 0.05 0.11 -0.04 1.64 1.77 3aaiA1 LEU 63 HB3 0.03 0.10 0.20 -0.04 1.64 1.93 3aaiA1 LEU 63 HG 0.06 -0.05 -0.23 -0.04 1.64 1.38 3aaiA1 LEU 63 HD13 0.09 -0.02 0.04 -0.04 0.93 1.00 3aaiA1 LEU 63 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 3aaiA1 ARG 64 H 0.04 0.75 0.28 -0.55 8.46 8.98 3aaiA1 ARG 64 HA 0.04 0.00 0.41 -0.75 4.34 4.04 3aaiA1 ARG 64 HB2 0.02 0.15 0.18 -0.04 1.90 2.21 3aaiA1 ARG 64 HB3 0.02 -0.04 0.06 -0.04 1.80 1.81 3aaiA1 ARG 64 HG2 0.02 -0.04 -0.15 -0.04 1.67 1.46 3aaiA1 ARG 64 HG3 0.02 -0.02 0.05 -0.04 1.67 1.67 3aaiA1 ARG 64 HD2 0.01 0.00 -0.04 -0.04 3.22 3.16 3aaiA1 ARG 64 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 3aaiA1 ALA 65 H 0.04 0.21 -0.19 -0.55 8.40 7.91 3aaiA1 ALA 65 HA 0.01 0.01 0.39 -0.75 4.34 4.00 3aaiA1 ALA 65 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 3aaiA1 HIS 66 H 0.15 0.55 -0.17 -0.55 8.41 8.39 3aaiA1 HIS 66 HA -0.01 -0.03 0.39 -0.75 4.63 4.23 3aaiA1 HIS 66 HB2 0.04 0.04 0.15 -0.04 3.26 3.45 3aaiA1 HIS 66 HB3 0.05 0.21 0.24 -0.04 3.20 3.66 3aaiA1 HIS 66 HD2 0.09 0.00 -0.07 -0.04 6.97 6.95 3aaiA1 HIS 66 HE1 0.18 -0.02 -0.03 -0.04 7.75 7.84 3aaiA1 LEU 67 H 0.10 0.58 -0.11 -0.55 8.37 8.39 3aaiA1 LEU 67 HA 0.03 -0.02 0.50 -0.75 4.35 4.11 3aaiA1 LEU 67 HB2 0.04 0.07 0.17 -0.04 1.64 1.89 3aaiA1 LEU 67 HB3 0.04 -0.06 0.01 -0.04 1.64 1.59 3aaiA1 LEU 67 HG 0.12 0.24 0.01 -0.04 1.64 1.97 3aaiA1 LEU 67 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.86 3aaiA1 LEU 67 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.90 3aaiA1 LYS 68 H 0.00 0.70 0.10 -0.55 8.42 8.67 3aaiA1 LYS 68 HA -0.01 -0.02 0.35 -0.75 4.32 3.88 3aaiA1 LYS 68 HB2 -0.02 0.06 0.13 -0.04 1.87 2.00 3aaiA1 LYS 68 HB3 -0.02 -0.07 0.03 -0.04 1.79 1.69 3aaiA1 LYS 68 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.41 3aaiA1 LYS 68 HG3 0.01 0.21 0.05 -0.04 1.46 1.68 3aaiA1 LYS 68 HD2 0.00 -0.04 -0.06 -0.04 1.69 1.55 3aaiA1 LYS 68 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 3aaiA1 LYS 68 HE2 0.01 -0.02 -0.10 -0.04 2.99 2.84 3aaiA1 LYS 68 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 3aaiA1 ASP 69 H -0.11 0.32 -0.55 -0.55 8.40 7.51 3aaiA1 ASP 69 HA -0.13 -0.05 0.43 -0.75 4.63 4.13 3aaiA1 ASP 69 HB2 -0.17 0.00 0.10 -0.04 2.71 2.60 3aaiA1 ASP 69 HB3 -0.51 0.20 0.10 -0.04 2.70 2.45 3aaiA1 HIS 70 H -0.18 0.28 -0.12 -0.55 8.41 7.84 3aaiA1 HIS 70 HA -0.06 0.10 0.58 -0.75 4.63 4.50 3aaiA1 HIS 70 HB2 -0.12 0.06 0.16 -0.04 3.26 3.32 3aaiA1 HIS 70 HB3 -0.07 -0.09 0.18 -0.04 3.20 3.17 3aaiA1 HIS 70 HD2 -0.71 0.07 -0.01 -0.04 6.97 6.28 3aaiA1 HIS 70 HE1 -0.06 -0.03 -0.13 -0.04 7.75 7.49 3aaiA1 ASP 79 HA -0.01 -0.06 0.20 -0.75 4.63 4.01 3aaiA1 VAL 80 H -0.02 0.17 0.11 -0.55 8.24 7.96 3aaiA1 VAL 80 HA -0.06 0.10 0.40 -0.75 4.13 3.82 3aaiA1 VAL 80 HB -0.02 -0.10 0.16 -0.04 2.12 2.12 3aaiA1 VAL 80 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.83 3aaiA1 VAL 80 HG23 -0.02 0.03 0.06 -0.04 0.95 0.98 3aaiA1 GLU 81 H -0.02 0.09 -0.07 -0.55 8.60 8.06 3aaiA1 GLU 81 HA -0.02 0.07 0.34 -0.75 4.29 3.93 3aaiA1 GLU 81 HB2 -0.01 0.00 0.11 -0.04 2.09 2.15 3aaiA1 GLU 81 HB3 -0.01 -0.06 0.06 -0.04 1.99 1.94 3aaiA1 GLU 81 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 3aaiA1 GLU 81 HG3 -0.01 0.04 -0.18 -0.04 2.34 2.15 3aaiA1 GLU 82 H -0.02 0.06 -0.23 -0.55 8.60 7.86 3aaiA1 GLU 82 HA -0.01 0.04 0.39 -0.75 4.29 3.96 3aaiA1 GLU 82 HB2 -0.01 -0.07 0.08 -0.04 2.09 2.06 3aaiA1 GLU 82 HB3 -0.01 0.12 0.07 -0.04 1.99 2.13 3aaiA1 GLU 82 HG2 0.00 0.04 -0.11 -0.04 2.34 2.23 3aaiA1 GLU 82 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 3aaiA1 ILE 83 H -0.05 0.64 -0.08 -0.55 8.25 8.21 3aaiA1 ILE 83 HA -0.04 -0.00 0.40 -0.75 4.18 3.79 3aaiA1 ILE 83 HB -0.15 0.05 0.25 -0.04 1.89 2.00 3aaiA1 ILE 83 HG12 -0.14 -0.05 0.01 -0.04 1.49 1.27 3aaiA1 ILE 83 HG13 -0.09 0.29 0.06 -0.04 1.21 1.44 3aaiA1 ILE 83 HG23 -0.44 -0.01 -0.09 -0.04 0.93 0.34 3aaiA1 ILE 83 HD13 -0.30 -0.03 -0.06 -0.04 0.88 0.45 3aaiA1 VAL 84 H -0.05 0.61 0.04 -0.55 8.24 8.29 3aaiA1 VAL 84 HA -0.01 -0.01 0.38 -0.75 4.13 3.73 3aaiA1 VAL 84 HB -0.02 0.06 0.09 -0.04 2.12 2.21 3aaiA1 VAL 84 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.84 3aaiA1 VAL 84 HG23 -0.03 0.02 0.05 -0.04 0.95 0.94 3aaiA1 GLU 85 H -0.01 0.48 -0.16 -0.55 8.60 8.36 3aaiA1 GLU 85 HA -0.00 -0.01 0.38 -0.75 4.29 3.91 3aaiA1 GLU 86 H 0.00 0.50 -0.11 -0.55 8.60 8.45 3aaiA1 GLU 86 HA 0.00 -0.01 0.43 -0.75 4.29 3.96 3aaiA1 LEU 87 H 0.03 0.50 -0.07 -0.55 8.37 8.28 3aaiA1 LEU 87 HA -0.00 -0.04 0.26 -0.75 4.35 3.81 3aaiA1 LEU 87 HB2 0.12 0.01 0.10 -0.04 1.64 1.83 3aaiA1 LEU 87 HB3 0.04 0.16 0.17 -0.04 1.64 1.96 3aaiA1 LEU 87 HG 0.04 -0.02 0.09 -0.04 1.64 1.71 3aaiA1 LEU 87 HD13 0.04 -0.02 0.06 -0.04 0.93 0.97 3aaiA1 LEU 87 HD23 0.11 -0.01 0.01 -0.04 0.89 0.96 3aaiA1 GLU 89 HA -0.00 -0.11 0.36 -0.75 4.29 3.79 3aaiA1 GLU 89 HB2 -0.00 0.16 0.21 -0.04 2.09 2.42 3aaiA1 GLU 89 HB3 -0.00 0.20 0.11 -0.04 1.99 2.26 3aaiA1 GLU 89 HG2 -0.00 -0.03 -0.10 -0.04 2.34 2.17 3aaiA1 GLU 89 HG3 -0.00 -0.06 0.07 -0.04 2.34 2.30 3aaiA1 ALA 90 H -0.01 0.61 -0.94 -0.55 8.40 7.51 3aaiA1 ALA 90 HA -0.02 -0.02 0.51 -0.75 4.34 4.06 3aaiA1 ALA 90 HB3 -0.03 -0.02 0.10 -0.04 1.41 1.42 3aaiA1 LEU 91 H -0.01 0.90 0.34 -0.55 8.37 9.06 3aaiA1 LEU 91 HA -0.00 -0.01 0.40 -0.75 4.35 3.98 3aaiA1 LEU 91 HB2 0.00 0.04 -0.08 -0.04 1.64 1.57 3aaiA1 LEU 91 HB3 0.00 -0.08 0.03 -0.04 1.64 1.55 3aaiA1 LEU 91 HG 0.01 0.18 0.14 -0.04 1.64 1.93 3aaiA1 LEU 91 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.88 3aaiA1 LEU 91 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 3aaiA1 LYS 92 H -0.00 0.15 -0.88 -0.55 8.42 7.12 3aaiA1 LYS 92 HA -0.00 0.10 0.07 -0.75 4.32 3.73 3aaiA1 LYS 92 HB2 -0.00 0.14 -0.00 -0.04 1.87 1.96 3aaiA1 LYS 92 HB3 -0.00 -0.13 0.04 -0.04 1.79 1.66 3aaiA1 LYS 92 HG2 -0.01 0.17 0.05 -0.04 1.46 1.63 3aaiA1 LYS 92 HG3 -0.01 0.47 -0.35 -0.04 1.46 1.53 3aaiA1 LYS 92 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.56 3aaiA1 LYS 92 HD3 -0.00 -0.12 -0.00 -0.04 1.68 1.52 3aaiA1 LYS 92 HE2 -0.01 -0.00 0.04 -0.04 2.99 2.98 3aaiA1 LYS 92 HE3 -0.01 0.10 0.05 -0.04 2.99 3.09