============================================================================= 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. HIS 1 0.900 -4.552 13.126 -0.112 -99.200 -91.000 HIS 3 0.900 5.941 18.474 4.492 -99.200 -91.000 HIS 22 0.900 -12.450 36.290 21.372 -99.200 -91.000 TYR 35 0.840 -25.130 43.542 30.300 -99.200 -91.000 HIS 60 0.900 -8.366 20.657 -1.368 -99.200 -91.000 HIS 64 0.900 -6.382 18.247 -4.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3aaiD1 HIS 5 HA 0.03 -0.04 0.15 -0.75 4.63 4.02 3aaiD1 HIS 5 HB2 0.04 -0.02 0.03 -0.04 3.26 3.28 3aaiD1 HIS 5 HB3 0.07 0.01 -0.07 -0.04 3.20 3.16 3aaiD1 HIS 5 HD2 0.18 0.02 -0.06 -0.04 6.97 7.07 3aaiD1 HIS 5 HE1 0.05 -0.01 0.01 -0.04 7.75 7.75 3aaiD1 LEU 6 H 0.08 0.31 0.09 -0.55 8.37 8.30 3aaiD1 LEU 6 HA -0.00 0.13 0.75 -0.75 4.35 4.47 3aaiD1 LEU 6 HB2 0.07 0.09 -0.16 -0.04 1.64 1.59 3aaiD1 LEU 6 HB3 0.09 -0.03 -0.01 -0.04 1.64 1.65 3aaiD1 LEU 6 HG 0.06 -0.08 -0.61 -0.04 1.64 0.98 3aaiD1 LEU 6 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.86 3aaiD1 LEU 6 HD23 0.07 -0.00 -0.15 -0.04 0.89 0.77 3aaiD1 HIS 7 H 0.10 0.20 0.03 -0.55 8.41 8.20 3aaiD1 HIS 7 HA 0.00 0.11 0.66 -0.75 4.63 4.64 3aaiD1 HIS 7 HB2 -0.01 0.01 0.07 -0.04 3.26 3.30 3aaiD1 HIS 7 HB3 -0.01 -0.02 0.19 -0.04 3.20 3.32 3aaiD1 HIS 7 HD2 0.00 0.22 -0.24 -0.04 6.97 6.90 3aaiD1 HIS 7 HE1 -0.00 -0.02 -0.00 -0.04 7.75 7.68 3aaiD1 LEU 8 H 0.10 0.28 0.07 -0.55 8.37 8.27 3aaiD1 LEU 8 HA 0.07 0.03 0.36 -0.75 4.35 4.05 3aaiD1 LEU 8 HB2 0.06 0.11 0.06 -0.04 1.64 1.82 3aaiD1 LEU 8 HB3 0.06 -0.03 0.03 -0.04 1.64 1.66 3aaiD1 LEU 8 HG 0.04 -0.04 -0.14 -0.04 1.64 1.46 3aaiD1 LEU 8 HD13 0.05 0.00 0.01 -0.04 0.93 0.95 3aaiD1 LEU 8 HD23 0.03 0.02 -0.07 -0.04 0.89 0.83 3aaiD1 ASP 9 H 0.03 0.12 0.16 -0.55 8.40 8.17 3aaiD1 ASP 9 HA -0.00 0.18 0.46 -0.75 4.63 4.51 3aaiD1 ASP 9 HB2 -0.00 0.13 0.19 -0.04 2.71 2.99 3aaiD1 ASP 9 HB3 0.01 -0.12 0.21 -0.04 2.70 2.75 3aaiD1 PRO 10 HA 0.04 0.08 0.40 -0.51 4.44 4.45 3aaiD1 PRO 10 HB2 0.02 -0.00 0.08 -0.04 2.28 2.33 3aaiD1 PRO 10 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 3aaiD1 PRO 10 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 3aaiD1 PRO 10 HG3 0.08 0.10 0.13 -0.04 2.03 2.30 3aaiD1 PRO 10 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 3aaiD1 PRO 10 HD3 0.00 0.28 0.25 -0.04 3.65 4.15 3aaiD1 LYS 11 H 0.01 0.11 -0.36 -0.55 8.42 7.63 3aaiD1 LYS 11 HA 0.01 0.09 0.42 -0.75 4.32 4.08 3aaiD1 LYS 11 HB2 0.00 0.02 0.07 -0.04 1.87 1.92 3aaiD1 LYS 11 HB3 0.01 -0.02 0.05 -0.04 1.79 1.78 3aaiD1 LYS 11 HG2 0.01 0.02 -0.22 -0.04 1.46 1.22 3aaiD1 LYS 11 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 3aaiD1 LYS 11 HD2 0.00 0.02 -0.03 -0.04 1.69 1.65 3aaiD1 LYS 11 HD3 0.00 0.00 -0.01 -0.04 1.68 1.64 3aaiD1 LYS 11 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.90 3aaiD1 LYS 11 HE3 0.00 0.01 -0.07 -0.04 2.99 2.90 3aaiD1 VAL 12 H 0.02 0.22 -0.08 -0.55 8.24 7.84 3aaiD1 VAL 12 HA 0.01 0.09 0.49 -0.75 4.13 3.97 3aaiD1 VAL 12 HB 0.02 0.04 0.13 -0.04 2.12 2.27 3aaiD1 VAL 12 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 3aaiD1 VAL 12 HG23 0.01 -0.01 0.03 -0.04 0.95 0.95 3aaiD1 ARG 13 H 0.03 0.51 -0.21 -0.55 8.46 8.23 3aaiD1 ARG 13 HA 0.02 0.07 0.39 -0.75 4.34 4.07 3aaiD1 ARG 13 HB2 0.04 0.05 -0.12 -0.04 1.90 1.82 3aaiD1 ARG 13 HB3 0.03 0.05 0.11 -0.04 1.80 1.95 3aaiD1 ARG 13 HG2 0.02 -0.02 -0.14 -0.04 1.67 1.48 3aaiD1 ARG 13 HG3 0.02 0.00 -0.00 -0.04 1.67 1.65 3aaiD1 ARG 13 HD2 0.01 0.00 -0.02 -0.04 3.22 3.18 3aaiD1 ARG 13 HD3 0.04 0.05 -0.05 -0.04 3.22 3.22 3aaiD1 GLU 14 H 0.02 0.82 0.04 -0.55 8.60 8.93 3aaiD1 GLU 14 HA 0.01 0.01 0.42 -0.75 4.29 3.98 3aaiD1 GLU 14 HB2 0.01 0.08 0.14 -0.04 2.09 2.28 3aaiD1 GLU 14 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 3aaiD1 GLU 14 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 3aaiD1 GLU 14 HG3 0.02 0.15 0.13 -0.04 2.34 2.60 3aaiD1 GLU 15 H 0.01 0.37 -0.44 -0.55 8.60 7.99 3aaiD1 GLU 15 HA 0.01 0.00 0.46 -0.75 4.29 4.00 3aaiD1 GLU 15 HB2 0.01 0.14 0.19 -0.04 2.09 2.38 3aaiD1 GLU 15 HB3 0.01 0.11 0.19 -0.04 1.99 2.25 3aaiD1 GLU 15 HG2 0.01 -0.01 0.01 -0.04 2.34 2.30 3aaiD1 GLU 15 HG3 0.01 -0.00 -0.10 -0.04 2.34 2.20 3aaiD1 ALA 16 H 0.01 0.65 -0.05 -0.55 8.40 8.47 3aaiD1 ALA 16 HA 0.01 0.02 0.50 -0.75 4.34 4.11 3aaiD1 ALA 16 HB3 0.01 0.03 0.16 -0.04 1.41 1.58 3aaiD1 ARG 17 H 0.01 0.64 -0.13 -0.55 8.46 8.43 3aaiD1 ARG 17 HA 0.01 0.01 0.45 -0.75 4.34 4.06 3aaiD1 ARG 17 HB2 0.01 0.02 0.09 -0.04 1.90 1.98 3aaiD1 ARG 17 HB3 0.01 0.09 0.15 -0.04 1.80 2.01 3aaiD1 ARG 17 HG2 0.01 -0.01 -0.18 -0.04 1.67 1.45 3aaiD1 ARG 17 HG3 0.01 -0.04 0.06 -0.04 1.67 1.65 3aaiD1 ARG 17 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 3aaiD1 ARG 17 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 3aaiD1 ARG 18 H 0.01 0.44 -0.31 -0.55 8.46 8.04 3aaiD1 ARG 18 HA 0.01 0.01 0.51 -0.75 4.34 4.11 3aaiD1 ARG 18 HB2 0.01 0.10 0.17 -0.04 1.90 2.13 3aaiD1 ARG 18 HB3 0.00 0.15 0.20 -0.04 1.80 2.11 3aaiD1 ARG 18 HG2 0.00 -0.03 -0.12 -0.04 1.67 1.48 3aaiD1 ARG 18 HG3 0.00 -0.04 0.06 -0.04 1.67 1.65 3aaiD1 ARG 18 HD2 0.00 -0.04 -0.00 -0.04 3.22 3.14 3aaiD1 ARG 18 HD3 0.00 0.00 0.01 -0.04 3.22 3.20 3aaiD1 ARG 19 H 0.00 0.54 -0.02 -0.55 8.46 8.43 3aaiD1 ARG 19 HA -0.00 0.01 0.49 -0.75 4.34 4.09 3aaiD1 ARG 19 HB2 0.00 0.12 0.17 -0.04 1.90 2.15 3aaiD1 ARG 19 HB3 -0.00 0.00 0.07 -0.04 1.80 1.83 3aaiD1 ARG 19 HG2 -0.01 -0.07 0.06 -0.04 1.67 1.61 3aaiD1 ARG 19 HG3 0.00 0.17 0.11 -0.04 1.67 1.91 3aaiD1 ARG 19 HD2 0.00 0.04 -0.07 -0.04 3.22 3.15 3aaiD1 ARG 19 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 3aaiD1 LEU 20 H 0.01 0.48 -0.22 -0.55 8.37 8.09 3aaiD1 LEU 20 HA 0.01 0.06 0.57 -0.75 4.35 4.23 3aaiD1 LEU 20 HB2 0.01 0.10 0.16 -0.04 1.64 1.86 3aaiD1 LEU 20 HB3 0.01 -0.05 0.00 -0.04 1.64 1.56 3aaiD1 LEU 20 HG 0.01 0.14 0.07 -0.04 1.64 1.81 3aaiD1 LEU 20 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 3aaiD1 LEU 20 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 3aaiD1 LEU 21 H 0.01 0.53 -0.12 -0.55 8.37 8.25 3aaiD1 LEU 21 HA 0.01 0.01 0.45 -0.75 4.35 4.07 3aaiD1 LEU 21 HB2 0.01 0.15 0.24 -0.04 1.64 2.00 3aaiD1 LEU 21 HB3 0.01 -0.07 0.04 -0.04 1.64 1.58 3aaiD1 LEU 21 HG 0.01 0.14 0.15 -0.04 1.64 1.90 3aaiD1 LEU 21 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.84 3aaiD1 LEU 21 HD23 0.01 -0.03 0.04 -0.04 0.89 0.87 3aaiD1 SER 22 H 0.01 0.46 -0.31 -0.55 8.46 8.08 3aaiD1 SER 22 HA 0.02 0.01 0.45 -0.75 4.49 4.22 3aaiD1 SER 22 HB2 0.00 0.04 0.12 -0.04 3.95 4.08 3aaiD1 SER 22 HB3 -0.00 0.18 0.18 -0.04 3.93 4.25 3aaiD1 ALA 23 H 0.01 0.49 -0.14 -0.55 8.40 8.21 3aaiD1 ALA 23 HA 0.04 -0.01 0.44 -0.75 4.34 4.05 3aaiD1 ALA 23 HB3 0.02 0.04 0.17 -0.04 1.41 1.59 3aaiD1 LYS 24 H 0.03 0.82 -0.13 -0.55 8.42 8.58 3aaiD1 LYS 24 HA 0.03 -0.01 0.44 -0.75 4.32 4.02 3aaiD1 LYS 24 HB2 0.02 0.01 0.11 -0.04 1.87 1.96 3aaiD1 LYS 24 HB3 0.02 0.11 0.22 -0.04 1.79 2.10 3aaiD1 LYS 24 HG2 0.01 -0.01 -0.24 -0.04 1.46 1.19 3aaiD1 LYS 24 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 3aaiD1 LYS 24 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 3aaiD1 LYS 24 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 3aaiD1 LYS 24 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 3aaiD1 LYS 24 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 3aaiD1 GLY 25 H 0.04 0.69 -0.08 -0.55 8.43 8.53 3aaiD1 GLY 25 HA2 0.02 -0.02 0.43 -0.51 4.01 3.94 3aaiD1 GLY 25 HA3 0.04 0.06 0.35 -0.51 4.01 3.95 3aaiD1 HIS 26 H 0.13 0.62 -0.24 -0.55 8.41 8.37 3aaiD1 HIS 26 HA 0.00 -0.01 0.46 -0.75 4.63 4.32 3aaiD1 HIS 26 HB2 0.00 0.12 0.13 -0.04 3.26 3.48 3aaiD1 HIS 26 HB3 0.00 0.13 0.15 -0.04 3.20 3.45 3aaiD1 HIS 26 HD2 0.00 -0.01 0.02 -0.04 6.97 6.95 3aaiD1 HIS 26 HE1 0.01 -0.04 0.08 -0.04 7.75 7.74 3aaiD1 LEU 27 H 0.07 0.56 -0.07 -0.55 8.37 8.38 3aaiD1 LEU 27 HA -0.02 0.01 0.50 -0.75 4.35 4.09 3aaiD1 LEU 27 HB2 0.04 0.04 0.15 -0.04 1.64 1.83 3aaiD1 LEU 27 HB3 0.02 0.12 0.19 -0.04 1.64 1.93 3aaiD1 LEU 27 HG 0.00 -0.01 -0.11 -0.04 1.64 1.48 3aaiD1 LEU 27 HD13 0.00 -0.02 0.07 -0.04 0.93 0.94 3aaiD1 LEU 27 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 3aaiD1 GLU 28 H -0.00 0.57 -0.17 -0.55 8.60 8.44 3aaiD1 GLU 28 HA -0.02 0.01 0.45 -0.75 4.29 3.98 3aaiD1 GLU 28 HB2 -0.01 0.15 0.12 -0.04 2.09 2.32 3aaiD1 GLU 28 HB3 -0.01 -0.07 0.08 -0.04 1.99 1.95 3aaiD1 GLU 28 HG2 -0.00 -0.07 0.02 -0.04 2.34 2.25 3aaiD1 GLU 28 HG3 0.00 0.42 0.13 -0.04 2.34 2.85 3aaiD1 GLY 29 H -0.07 0.30 -0.50 -0.55 8.43 7.62 3aaiD1 GLY 29 HA2 -0.05 0.00 0.47 -0.51 4.01 3.92 3aaiD1 GLY 29 HA3 -0.11 0.05 0.32 -0.51 4.01 3.76 3aaiD1 ILE 30 H -0.13 0.37 -0.09 -0.55 8.25 7.86 3aaiD1 ILE 30 HA -0.08 -0.01 0.40 -0.75 4.18 3.73 3aaiD1 ILE 30 HB -0.05 0.12 0.15 -0.04 1.89 2.08 3aaiD1 ILE 30 HG12 -0.13 -0.08 0.03 -0.04 1.49 1.27 3aaiD1 ILE 30 HG13 -0.22 0.27 0.14 -0.04 1.21 1.36 3aaiD1 ILE 30 HG23 -0.03 -0.02 -0.03 -0.04 0.93 0.81 3aaiD1 ILE 30 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.70 3aaiD1 LEU 31 H -0.04 0.40 -0.24 -0.55 8.37 7.95 3aaiD1 LEU 31 HA -0.02 0.00 0.37 -0.75 4.35 3.95 3aaiD1 LEU 31 HB2 -0.02 0.09 0.14 -0.04 1.64 1.82 3aaiD1 LEU 31 HB3 -0.02 -0.06 -0.04 -0.04 1.64 1.48 3aaiD1 LEU 31 HG -0.02 0.15 0.05 -0.04 1.64 1.79 3aaiD1 LEU 31 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.81 3aaiD1 LEU 31 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.82 3aaiD1 ARG 32 H -0.03 0.39 -0.31 -0.55 8.46 7.95 3aaiD1 ARG 32 HA -0.02 0.00 0.31 -0.75 4.34 3.87 3aaiD1 ARG 32 HB2 -0.03 0.16 0.19 -0.04 1.90 2.19 3aaiD1 ARG 32 HB3 -0.02 -0.12 0.13 -0.04 1.80 1.75 3aaiD1 ARG 32 HG2 -0.02 -0.08 0.02 -0.04 1.67 1.55 3aaiD1 ARG 32 HG3 -0.02 0.35 0.11 -0.04 1.67 2.07 3aaiD1 ARG 32 HD2 -0.02 -0.06 0.03 -0.04 3.22 3.13 3aaiD1 ARG 32 HD3 -0.01 -0.06 0.00 -0.04 3.22 3.11 3aaiD1 LEU 34 HA -0.02 -0.14 0.30 -0.75 4.35 3.74 3aaiD1 LEU 34 HB2 -0.02 0.17 0.06 -0.04 1.64 1.81 3aaiD1 LEU 34 HB3 -0.01 -0.09 0.10 -0.04 1.64 1.59 3aaiD1 LEU 34 HG -0.02 0.17 0.12 -0.04 1.64 1.87 3aaiD1 LEU 34 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.80 3aaiD1 LEU 34 HD23 -0.01 -0.04 0.05 -0.04 0.89 0.84 3aaiD1 GLU 35 H -0.03 0.62 1.16 -0.55 8.60 9.80 3aaiD1 GLU 35 HA -0.02 0.06 0.77 -0.75 4.29 4.35 3aaiD1 GLU 35 HB2 -0.02 0.28 0.24 -0.04 2.09 2.55 3aaiD1 GLU 35 HB3 -0.02 -0.17 0.12 -0.04 1.99 1.89 3aaiD1 GLU 35 HG2 -0.02 0.22 -0.09 -0.04 2.34 2.41 3aaiD1 GLU 35 HG3 -0.02 -0.10 0.03 -0.04 2.34 2.21 3aaiD1 ASP 36 H -0.03 0.15 0.09 -0.55 8.40 8.06 3aaiD1 ASP 36 HA -0.03 0.07 0.59 -0.75 4.63 4.51 3aaiD1 ASP 36 HB2 -0.05 0.03 -0.06 -0.04 2.71 2.59 3aaiD1 ASP 36 HB3 -0.06 -0.17 0.01 -0.04 2.70 2.44 3aaiD1 GLU 37 H -0.04 0.05 0.15 -0.55 8.60 8.22 3aaiD1 GLU 37 HA -0.02 0.24 0.61 -0.75 4.29 4.37 3aaiD1 LYS 38 H -0.07 0.04 0.02 -0.55 8.42 7.86 3aaiD1 LYS 38 HA -0.07 0.19 0.49 -0.75 4.32 4.17 3aaiD1 VAL 39 H -0.08 0.30 -0.88 -0.55 8.24 7.03 3aaiD1 VAL 39 HA -0.17 -0.03 0.35 -0.75 4.13 3.52 3aaiD1 VAL 39 HB -0.06 0.02 -0.07 -0.04 2.12 1.97 3aaiD1 VAL 39 HG13 -0.02 0.04 -0.04 -0.04 0.97 0.91 3aaiD1 VAL 39 HG23 -0.02 0.00 -0.12 -0.04 0.95 0.77 3aaiD1 TYR 40 H -0.05 0.09 0.19 -0.55 8.29 7.96 3aaiD1 TYR 40 HA -0.00 0.23 0.83 -0.75 4.56 4.87 3aaiD1 TYR 40 HB2 -0.00 -0.06 0.15 -0.04 3.06 3.11 3aaiD1 TYR 40 HB3 0.00 -0.13 0.06 -0.04 2.98 2.87 3aaiD1 TYR 40 HD2 -0.00 -0.00 -0.02 -0.04 7.15 7.09 3aaiD1 TYR 40 HE2 -0.00 -0.01 -0.00 -0.04 6.85 6.80 3aaiD1 CYS 41 H 0.12 0.22 0.18 -0.55 8.50 8.47 3aaiD1 CYS 41 HA 0.05 0.15 0.38 -0.75 4.58 4.40 3aaiD1 CYS 41 HB2 0.03 -0.06 0.16 -0.04 2.97 3.06 3aaiD1 CYS 41 HB3 0.02 0.04 0.05 -0.04 2.97 3.05 3aaiD1 VAL 42 H 0.04 0.11 -0.07 -0.55 8.24 7.77 3aaiD1 VAL 42 HA 0.02 0.08 0.37 -0.75 4.13 3.85 3aaiD1 VAL 42 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 3aaiD1 VAL 42 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 3aaiD1 VAL 42 HG23 -0.02 0.01 0.05 -0.04 0.95 0.96 3aaiD1 ASP 43 H 0.11 0.13 -0.34 -0.55 8.40 7.75 3aaiD1 ASP 43 HA 0.05 0.05 0.47 -0.75 4.63 4.45 3aaiD1 ASP 43 HB2 0.08 0.13 0.14 -0.04 2.71 3.01 3aaiD1 ASP 43 HB3 0.04 0.05 0.01 -0.04 2.70 2.76 3aaiD1 VAL 44 H 0.04 0.41 -0.11 -0.55 8.24 8.03 3aaiD1 VAL 44 HA 0.01 0.07 0.45 -0.75 4.13 3.91 3aaiD1 VAL 44 HB 0.02 0.09 0.19 -0.04 2.12 2.38 3aaiD1 VAL 44 HG13 0.01 -0.00 -0.05 -0.04 0.97 0.88 3aaiD1 VAL 44 HG23 0.02 0.07 0.03 -0.04 0.95 1.02 3aaiD1 LEU 45 H 0.03 0.47 -0.05 -0.55 8.37 8.27 3aaiD1 LEU 45 HA 0.02 0.03 0.38 -0.75 4.35 4.03 3aaiD1 LEU 45 HB2 0.02 0.06 0.13 -0.04 1.64 1.81 3aaiD1 LEU 45 HB3 0.02 -0.02 0.04 -0.04 1.64 1.64 3aaiD1 LEU 45 HG 0.02 0.25 0.06 -0.04 1.64 1.93 3aaiD1 LEU 45 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 3aaiD1 LEU 45 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 3aaiD1 LYS 46 H 0.03 0.56 -0.15 -0.55 8.42 8.31 3aaiD1 LYS 46 HA 0.03 0.01 0.44 -0.75 4.32 4.05 3aaiD1 LYS 46 HB2 0.04 0.08 0.19 -0.04 1.87 2.14 3aaiD1 LYS 46 HB3 0.04 -0.04 0.01 -0.04 1.79 1.76 3aaiD1 LYS 46 HG2 0.02 -0.05 0.05 -0.04 1.46 1.44 3aaiD1 LYS 46 HG3 0.03 0.29 0.12 -0.04 1.46 1.86 3aaiD1 LYS 46 HD2 0.04 -0.03 -0.04 -0.04 1.69 1.62 3aaiD1 LYS 46 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.65 3aaiD1 LYS 46 HE2 0.02 -0.05 -0.07 -0.04 2.99 2.85 3aaiD1 LYS 46 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 3aaiD1 GLN 47 H 0.04 0.63 -0.05 -0.55 8.47 8.54 3aaiD1 GLN 47 HA 0.16 0.00 0.51 -0.75 4.36 4.28 3aaiD1 GLN 47 HB2 0.01 0.11 0.16 -0.04 2.15 2.39 3aaiD1 GLN 47 HB3 -0.00 -0.03 0.07 -0.04 2.02 2.02 3aaiD1 GLN 47 HG2 0.03 0.32 0.16 -0.04 2.40 2.87 3aaiD1 GLN 47 HG3 -0.02 -0.02 0.02 -0.04 2.39 2.33 3aaiD1 GLN 47 HE21 0.08 -0.02 -0.05 -0.04 6.97 6.94 3aaiD1 GLN 47 HE22 0.05 0.02 0.01 -0.04 7.69 7.73 3aaiD1 LEU 48 H 0.04 0.62 -0.15 -0.55 8.37 8.33 3aaiD1 LEU 48 HA 0.05 0.02 0.51 -0.75 4.35 4.18 3aaiD1 LEU 48 HB2 0.02 0.12 0.19 -0.04 1.64 1.93 3aaiD1 LEU 48 HB3 0.02 -0.06 0.02 -0.04 1.64 1.59 3aaiD1 LEU 48 HG 0.02 0.11 0.06 -0.04 1.64 1.79 3aaiD1 LEU 48 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 3aaiD1 LEU 48 HD23 0.02 -0.01 0.03 -0.04 0.89 0.88 3aaiD1 LYS 49 H 0.03 0.55 -0.13 -0.55 8.42 8.32 3aaiD1 LYS 49 HA 0.02 0.00 0.43 -0.75 4.32 4.02 3aaiD1 LYS 49 HB2 0.02 0.18 0.17 -0.04 1.87 2.20 3aaiD1 LYS 49 HB3 0.01 -0.07 0.08 -0.04 1.79 1.77 3aaiD1 LYS 49 HG2 0.02 0.56 0.18 -0.04 1.46 2.18 3aaiD1 LYS 49 HG3 0.01 -0.08 0.03 -0.04 1.46 1.38 3aaiD1 LYS 49 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.60 3aaiD1 LYS 49 HD3 0.01 -0.03 0.01 -0.04 1.68 1.64 3aaiD1 LYS 49 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 3aaiD1 LYS 49 HE3 0.01 -0.02 0.06 -0.04 2.99 3.00 3aaiD1 ALA 50 H 0.05 0.35 -0.37 -0.55 8.40 7.89 3aaiD1 ALA 50 HA -0.02 0.00 0.45 -0.75 4.34 4.02 3aaiD1 ALA 50 HB3 0.00 0.05 0.12 -0.04 1.41 1.55 3aaiD1 VAL 51 H 0.09 0.51 -0.07 -0.55 8.24 8.22 3aaiD1 VAL 51 HA 0.03 0.01 0.50 -0.75 4.13 3.91 3aaiD1 VAL 51 HB 0.06 0.14 0.21 -0.04 2.12 2.49 3aaiD1 VAL 51 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.90 3aaiD1 VAL 51 HG23 0.21 0.05 0.06 -0.04 0.95 1.22 3aaiD1 GLU 52 H 0.02 0.56 -0.16 -0.55 8.60 8.48 3aaiD1 GLU 52 HA 0.01 0.00 0.41 -0.75 4.29 3.96 3aaiD1 GLU 52 HB2 0.01 0.15 0.22 -0.04 2.09 2.43 3aaiD1 GLU 52 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 3aaiD1 GLU 52 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 3aaiD1 GLU 52 HG3 0.02 0.22 0.06 -0.04 2.34 2.60 3aaiD1 GLY 53 H -0.00 0.63 -0.09 -0.55 8.43 8.42 3aaiD1 GLY 53 HA2 -0.00 -0.01 0.42 -0.51 4.01 3.90 3aaiD1 GLY 53 HA3 -0.01 0.06 0.34 -0.51 4.01 3.89 3aaiD1 ALA 54 H -0.02 0.45 -0.32 -0.55 8.40 7.96 3aaiD1 ALA 54 HA -0.02 0.01 0.53 -0.75 4.34 4.10 3aaiD1 ALA 54 HB3 -0.03 0.04 0.15 -0.04 1.41 1.53 3aaiD1 LEU 55 H -0.00 0.51 -0.06 -0.55 8.37 8.27 3aaiD1 LEU 55 HA 0.00 0.01 0.52 -0.75 4.35 4.13 3aaiD1 LEU 55 HB2 0.00 0.13 0.18 -0.04 1.64 1.91 3aaiD1 LEU 55 HB3 0.00 -0.04 0.05 -0.04 1.64 1.62 3aaiD1 LEU 55 HG 0.01 0.29 0.06 -0.04 1.64 1.96 3aaiD1 LEU 55 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.87 3aaiD1 LEU 55 HD23 0.01 -0.03 -0.00 -0.04 0.89 0.83 3aaiD1 ASP 56 H -0.00 0.58 -0.09 -0.55 8.40 8.34 3aaiD1 ASP 56 HA 0.00 0.04 0.43 -0.75 4.63 4.34 3aaiD1 ASP 56 HB2 -0.00 0.16 0.17 -0.04 2.71 3.00 3aaiD1 ASP 56 HB3 0.00 -0.05 0.01 -0.04 2.70 2.62 3aaiD1 ARG 57 H -0.00 0.36 -0.32 -0.55 8.46 7.95 3aaiD1 ARG 57 HA 0.00 -0.01 0.43 -0.75 4.34 4.01 3aaiD1 ARG 57 HB2 -0.01 0.05 0.16 -0.04 1.90 2.06 3aaiD1 ARG 57 HB3 -0.00 0.20 0.16 -0.04 1.80 2.12 3aaiD1 ARG 57 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 3aaiD1 ARG 57 HG3 -0.00 -0.00 -0.13 -0.04 1.67 1.49 3aaiD1 ARG 57 HD2 0.00 -0.02 0.12 -0.04 3.22 3.28 3aaiD1 ARG 57 HD3 -0.00 0.00 0.05 -0.04 3.22 3.23 3aaiD1 VAL 58 H 0.00 0.34 -0.21 -0.55 8.24 7.83 3aaiD1 VAL 58 HA 0.01 0.01 0.51 -0.75 4.13 3.90 3aaiD1 VAL 58 HB 0.00 0.12 0.17 -0.04 2.12 2.37 3aaiD1 VAL 58 HG13 0.01 -0.03 -0.01 -0.04 0.97 0.90 3aaiD1 VAL 58 HG23 0.00 0.04 0.07 -0.04 0.95 1.02 3aaiD1 GLY 59 H 0.00 0.48 -0.14 -0.55 8.43 8.23 3aaiD1 GLY 59 HA2 0.00 -0.01 0.42 -0.51 4.01 3.92 3aaiD1 GLY 59 HA3 0.00 0.03 0.32 -0.51 4.01 3.85 3aaiD1 GLU 60 H 0.01 0.50 -0.24 -0.55 8.60 8.32 3aaiD1 GLU 60 HA 0.02 -0.02 0.30 -0.75 4.29 3.83 3aaiD1 GLU 60 HB2 0.01 0.23 0.19 -0.04 2.09 2.48 3aaiD1 GLU 60 HB3 0.01 -0.11 0.14 -0.04 1.99 2.00 3aaiD1 GLU 60 HG2 0.01 -0.08 0.04 -0.04 2.34 2.27 3aaiD1 GLU 60 HG3 0.01 0.15 0.06 -0.04 2.34 2.52 3aaiD1 VAL 62 HA 0.04 -0.15 0.34 -0.75 4.13 3.60 3aaiD1 VAL 62 HB 0.01 0.13 0.12 -0.04 2.12 2.34 3aaiD1 VAL 62 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.81 3aaiD1 VAL 62 HG23 0.01 0.04 0.08 -0.04 0.95 1.05 3aaiD1 LEU 63 H 0.03 0.86 -0.64 -0.55 8.37 8.08 3aaiD1 LEU 63 HA 0.09 -0.01 0.44 -0.75 4.35 4.11 3aaiD1 LEU 63 HB2 0.03 0.06 0.08 -0.04 1.64 1.76 3aaiD1 LEU 63 HB3 0.03 0.09 0.17 -0.04 1.64 1.90 3aaiD1 LEU 63 HG 0.05 -0.06 -0.19 -0.04 1.64 1.40 3aaiD1 LEU 63 HD13 0.08 -0.02 0.04 -0.04 0.93 1.00 3aaiD1 LEU 63 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 3aaiD1 ARG 64 H 0.04 0.82 0.37 -0.55 8.46 9.14 3aaiD1 ARG 64 HA 0.04 -0.00 0.43 -0.75 4.34 4.05 3aaiD1 ARG 64 HB2 0.02 0.08 0.15 -0.04 1.90 2.12 3aaiD1 ARG 64 HB3 0.03 -0.00 0.07 -0.04 1.80 1.85 3aaiD1 ARG 64 HG2 0.02 -0.03 -0.07 -0.04 1.67 1.55 3aaiD1 ARG 64 HG3 0.02 -0.05 -0.30 -0.04 1.67 1.30 3aaiD1 ARG 64 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 3aaiD1 ARG 64 HD3 0.02 -0.01 0.04 -0.04 3.22 3.22 3aaiD1 ALA 65 H 0.05 0.21 -0.17 -0.55 8.40 7.95 3aaiD1 ALA 65 HA 0.03 -0.01 0.40 -0.75 4.34 4.01 3aaiD1 ALA 65 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 3aaiD1 HIS 66 H 0.17 0.57 -0.22 -0.55 8.41 8.38 3aaiD1 HIS 66 HA 0.09 -0.01 0.45 -0.75 4.63 4.41 3aaiD1 HIS 66 HB2 0.07 0.05 0.11 -0.04 3.26 3.45 3aaiD1 HIS 66 HB3 0.06 0.11 0.20 -0.04 3.20 3.53 3aaiD1 HIS 66 HD2 0.19 -0.03 0.02 -0.04 6.97 7.10 3aaiD1 HIS 66 HE1 -0.10 0.05 -0.01 -0.04 7.75 7.64 3aaiD1 LEU 67 H 0.10 0.68 -0.03 -0.55 8.37 8.57 3aaiD1 LEU 67 HA -0.04 0.02 0.43 -0.75 4.35 4.01 3aaiD1 LEU 67 HB2 0.04 0.10 0.20 -0.04 1.64 1.94 3aaiD1 LEU 67 HB3 0.02 -0.07 -0.02 -0.04 1.64 1.52 3aaiD1 LEU 67 HG 0.09 0.13 0.07 -0.04 1.64 1.89 3aaiD1 LEU 67 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 3aaiD1 LEU 67 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 3aaiD1 LYS 68 H 0.02 0.63 0.02 -0.55 8.42 8.54 3aaiD1 LYS 68 HA -0.01 -0.04 0.35 -0.75 4.32 3.87 3aaiD1 LYS 68 HB2 0.00 0.06 0.12 -0.04 1.87 2.01 3aaiD1 LYS 68 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 3aaiD1 LYS 68 HG2 0.00 -0.06 0.05 -0.04 1.46 1.42 3aaiD1 LYS 68 HG3 0.01 0.25 0.09 -0.04 1.46 1.77 3aaiD1 LYS 68 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 3aaiD1 LYS 68 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.61 3aaiD1 LYS 68 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 3aaiD1 LYS 68 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.88 3aaiD1 ASP 69 H -0.04 0.38 -0.41 -0.55 8.40 7.78 3aaiD1 ASP 69 HA -0.09 -0.03 0.39 -0.75 4.63 4.15 3aaiD1 ASP 69 HB2 -0.07 -0.01 0.12 -0.04 2.71 2.71 3aaiD1 ASP 69 HB3 -0.16 0.18 0.19 -0.04 2.70 2.86 3aaiD1 HIS 70 H -0.10 0.44 0.03 -0.55 8.41 8.24 3aaiD1 HIS 70 HA -0.06 0.04 0.48 -0.75 4.63 4.32 3aaiD1 HIS 70 HB2 -0.22 0.07 0.15 -0.04 3.26 3.22 3aaiD1 HIS 70 HB3 -0.09 -0.07 0.20 -0.04 3.20 3.20 3aaiD1 HIS 70 HD2 -0.02 -0.02 -0.28 -0.04 6.97 6.60 3aaiD1 HIS 70 HE1 0.21 -0.02 -0.02 -0.04 7.75 7.87 3aaiD1 VAL 71 H -0.00 0.63 -0.34 -0.55 8.24 7.98 3aaiD1 VAL 71 HA 0.01 0.04 0.42 -0.75 4.13 3.85 3aaiD1 VAL 71 HB -0.00 0.13 0.01 -0.04 2.12 2.21 3aaiD1 VAL 71 HG13 0.00 -0.03 0.02 -0.04 0.97 0.92 3aaiD1 VAL 71 HG23 0.01 -0.02 -0.05 -0.04 0.95 0.84 3aaiD1 ILE 83 HA -0.09 0.01 0.21 -0.75 4.18 3.57 3aaiD1 ILE 83 HB -0.08 -0.03 0.23 -0.04 1.89 1.96 3aaiD1 ILE 83 HG12 -0.01 -0.04 0.09 -0.04 1.49 1.49 3aaiD1 ILE 83 HG13 -0.01 0.07 -0.04 -0.04 1.21 1.19 3aaiD1 ILE 83 HG23 -0.51 0.02 0.07 -0.04 0.93 0.47 3aaiD1 ILE 83 HD13 -0.06 0.00 0.02 -0.04 0.88 0.80 3aaiD1 VAL 84 H -0.03 0.17 0.13 -0.55 8.24 7.97 3aaiD1 VAL 84 HA -0.02 0.15 0.60 -0.75 4.13 4.11 3aaiD1 VAL 84 HB -0.01 -0.05 0.14 -0.04 2.12 2.16 3aaiD1 VAL 84 HG13 -0.00 0.01 -0.12 -0.04 0.97 0.82 3aaiD1 VAL 84 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.89 3aaiD1 GLU 85 H -0.01 0.10 0.06 -0.55 8.60 8.20 3aaiD1 GLU 85 HA -0.01 0.09 0.39 -0.75 4.29 4.02 3aaiD1 GLU 86 H -0.02 0.05 -0.30 -0.55 8.60 7.79 3aaiD1 GLU 86 HA -0.02 0.05 0.34 -0.75 4.29 3.91 3aaiD1 GLU 86 HB2 -0.02 -0.04 0.03 -0.04 2.09 2.01 3aaiD1 GLU 86 HB3 -0.02 0.06 -0.04 -0.04 1.99 1.95 3aaiD1 GLU 86 HG2 -0.05 0.03 -0.22 -0.04 2.34 2.06 3aaiD1 GLU 86 HG3 -0.04 -0.02 -0.01 -0.04 2.34 2.23 3aaiD1 LEU 87 H -0.00 0.24 -0.48 -0.55 8.37 7.58 3aaiD1 LEU 87 HA -0.03 0.01 0.26 -0.75 4.35 3.85 3aaiD1 LEU 87 HB2 0.10 0.07 0.13 -0.04 1.64 1.90 3aaiD1 LEU 87 HB3 0.02 0.13 0.21 -0.04 1.64 1.96 3aaiD1 LEU 87 HG 0.03 -0.04 0.09 -0.04 1.64 1.68 3aaiD1 LEU 87 HD13 0.07 -0.01 0.05 -0.04 0.93 0.99 3aaiD1 LEU 87 HD23 0.08 -0.01 0.02 -0.04 0.89 0.94 3aaiD1 GLU 89 HA -0.01 -0.13 0.33 -0.75 4.29 3.72 3aaiD1 GLU 89 HB2 -0.01 0.02 0.11 -0.04 2.09 2.16 3aaiD1 GLU 89 HB3 -0.02 0.13 0.03 -0.04 1.99 2.09 3aaiD1 GLU 89 HG2 -0.02 0.01 -0.18 -0.04 2.34 2.11 3aaiD1 GLU 89 HG3 -0.01 -0.07 0.04 -0.04 2.34 2.26 3aaiD1 ALA 90 H -0.02 0.53 -1.22 -0.55 8.40 7.13 3aaiD1 ALA 90 HA -0.02 0.01 0.54 -0.75 4.34 4.11 3aaiD1 ALA 90 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 3aaiD1 LEU 91 H -0.01 0.45 0.21 -0.55 8.37 8.48 3aaiD1 LEU 91 HA -0.01 0.07 0.53 -0.75 4.35 4.19 3aaiD1 LEU 91 HB2 0.00 -0.01 -0.06 -0.04 1.64 1.53 3aaiD1 LEU 91 HB3 0.00 -0.06 0.02 -0.04 1.64 1.56 3aaiD1 LEU 91 HG 0.00 0.21 0.07 -0.04 1.64 1.89 3aaiD1 LEU 91 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.86 3aaiD1 LEU 91 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 3aaiD1 LYS 92 H -0.01 0.14 -0.53 -0.55 8.42 7.46 3aaiD1 LYS 92 HA -0.00 0.13 0.50 -0.75 4.32 4.20 3aaiD1 LYS 92 HB2 -0.01 0.12 0.03 -0.04 1.87 1.98 3aaiD1 LYS 92 HB3 -0.00 -0.05 0.02 -0.04 1.79 1.72 3aaiD1 LYS 92 HG2 -0.00 -0.02 -0.14 -0.04 1.46 1.26 3aaiD1 LYS 92 HG3 -0.00 -0.02 -0.19 -0.04 1.46 1.21 3aaiD1 LYS 92 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 3aaiD1 LYS 92 HD3 -0.00 0.07 -0.01 -0.04 1.68 1.69 3aaiD1 LYS 92 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 3aaiD1 LYS 92 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89