============================================================================= 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. TYR 19 0.840 13.476 -0.475 6.811 -99.200 -91.000 HIS 54 0.900 18.227 -1.804 3.863 -99.200 -91.000 HIS 72 0.900 31.830 9.098 14.078 -99.200 -91.000 TRP 83 1.040 24.935 1.932 9.940 -99.200 -91.000 TRP6 83 1.020 22.686 1.218 9.785 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1utuB1 ASP 10 HA 0.00 -0.10 0.23 -0.75 4.63 4.01 1utuB1 LEU 11 H 0.00 0.19 0.14 -0.55 8.37 8.16 1utuB1 LEU 11 HA 0.00 0.15 0.82 -0.75 4.35 4.57 1utuB1 LEU 11 HB2 0.00 0.00 0.05 -0.04 1.64 1.66 1utuB1 LEU 11 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.56 1utuB1 LEU 11 HG 0.00 0.05 -0.16 -0.04 1.64 1.49 1utuB1 LEU 11 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 1utuB1 LEU 11 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1utuB1 SER 12 H 0.00 0.11 0.16 -0.55 8.46 8.18 1utuB1 SER 12 HA 0.00 0.25 0.68 -0.75 4.49 4.67 1utuB1 SER 12 HB2 0.00 0.15 0.10 -0.04 3.95 4.16 1utuB1 SER 12 HB3 0.00 -0.07 0.15 -0.04 3.93 3.97 1utuB1 ARG 13 H 0.00 0.22 0.19 -0.55 8.46 8.31 1utuB1 ARG 13 HA 0.00 0.13 0.38 -0.75 4.34 4.10 1utuB1 ARG 13 HB2 0.00 0.07 0.16 -0.04 1.90 2.08 1utuB1 ARG 13 HB3 0.00 -0.02 0.12 -0.04 1.80 1.87 1utuB1 ARG 13 HG2 0.00 0.00 -0.10 -0.04 1.67 1.53 1utuB1 ARG 13 HG3 0.00 0.02 0.08 -0.04 1.67 1.73 1utuB1 ARG 13 HD2 0.00 0.03 0.00 -0.04 3.22 3.22 1utuB1 ARG 13 HD3 0.00 0.03 0.03 -0.04 3.22 3.24 1utuB1 ASP 14 H 0.00 0.06 -0.17 -0.55 8.40 7.75 1utuB1 ASP 14 HA 0.00 0.14 0.45 -0.75 4.63 4.46 1utuB1 ASP 14 HB2 0.00 -0.04 0.07 -0.04 2.71 2.70 1utuB1 ASP 14 HB3 0.00 0.08 0.03 -0.04 2.70 2.76 1utuB1 GLU 15 H 0.00 0.06 -0.15 -0.55 8.60 7.96 1utuB1 GLU 15 HA 0.00 0.07 0.40 -0.75 4.29 4.01 1utuB1 GLU 15 HB2 0.00 -0.02 0.14 -0.04 2.09 2.17 1utuB1 GLU 15 HB3 0.00 0.05 0.12 -0.04 1.99 2.13 1utuB1 GLU 15 HG2 0.00 0.02 -0.15 -0.04 2.34 2.17 1utuB1 GLU 15 HG3 0.00 -0.00 0.06 -0.04 2.34 2.36 1utuB1 CYS 16 H 0.00 0.50 -0.25 -0.55 8.50 8.21 1utuB1 CYS 16 HA 0.00 0.01 0.37 -0.75 4.58 4.21 1utuB1 CYS 16 HB2 0.00 0.12 0.13 -0.04 2.97 3.18 1utuB1 CYS 16 HB3 0.00 -0.00 -0.01 -0.04 2.97 2.92 1utuB1 LYS 17 H 0.00 0.44 -0.22 -0.55 8.42 8.09 1utuB1 LYS 17 HA 0.00 0.03 0.42 -0.75 4.32 4.02 1utuB1 LYS 17 HB2 0.00 0.03 0.17 -0.04 1.87 2.03 1utuB1 LYS 17 HB3 0.00 0.13 0.21 -0.04 1.79 2.09 1utuB1 LYS 17 HG2 0.00 -0.02 -0.14 -0.04 1.46 1.26 1utuB1 LYS 17 HG3 0.00 -0.00 0.07 -0.04 1.46 1.49 1utuB1 LYS 17 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 1utuB1 LYS 17 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1utuB1 LYS 17 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1utuB1 LYS 17 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1utuB1 ARG 18 H 0.00 0.44 -0.13 -0.55 8.46 8.22 1utuB1 ARG 18 HA 0.00 0.04 0.50 -0.75 4.34 4.13 1utuB1 ARG 18 HB2 0.00 0.09 0.19 -0.04 1.90 2.14 1utuB1 ARG 18 HB3 0.00 -0.03 0.03 -0.04 1.80 1.77 1utuB1 ARG 18 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 1utuB1 ARG 18 HG3 0.00 0.10 0.04 -0.04 1.67 1.78 1utuB1 ARG 18 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 1utuB1 ARG 18 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1utuB1 ILE 19 H 0.00 0.63 -0.03 -0.55 8.25 8.31 1utuB1 ILE 19 HA 0.00 0.01 0.46 -0.75 4.18 3.90 1utuB1 ILE 19 HB 0.00 0.09 0.16 -0.04 1.89 2.10 1utuB1 ILE 19 HG12 0.00 -0.03 0.03 -0.04 1.49 1.44 1utuB1 ILE 19 HG13 0.00 0.16 0.08 -0.04 1.21 1.41 1utuB1 ILE 19 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 1utuB1 ILE 19 HD13 0.00 -0.03 -0.08 -0.04 0.88 0.73 1utuB1 LEU 20 H 0.00 0.69 -0.10 -0.55 8.37 8.42 1utuB1 LEU 20 HA 0.01 -0.02 0.41 -0.75 4.35 3.99 1utuB1 LEU 20 HB2 0.00 -0.02 0.12 -0.04 1.64 1.70 1utuB1 LEU 20 HB3 0.00 0.14 0.21 -0.04 1.64 1.95 1utuB1 LEU 20 HG 0.00 0.03 -0.25 -0.04 1.64 1.38 1utuB1 LEU 20 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 1utuB1 LEU 20 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1utuB1 ARG 21 H 0.00 0.51 -0.17 -0.55 8.46 8.25 1utuB1 ARG 21 HA 0.00 0.05 0.40 -0.75 4.34 4.05 1utuB1 ARG 21 HB2 0.00 0.07 0.18 -0.04 1.90 2.11 1utuB1 ARG 21 HB3 0.00 0.04 0.19 -0.04 1.80 2.00 1utuB1 ARG 21 HG2 0.00 -0.04 0.03 -0.04 1.67 1.63 1utuB1 ARG 21 HG3 0.00 -0.05 -0.10 -0.04 1.67 1.49 1utuB1 ARG 21 HD2 0.00 -0.01 0.18 -0.04 3.22 3.35 1utuB1 ARG 21 HD3 -0.00 0.01 0.07 -0.04 3.22 3.25 1utuB1 LYS 22 H 0.01 0.60 -0.10 -0.55 8.42 8.38 1utuB1 LYS 22 HA 0.01 -0.04 0.43 -0.75 4.32 3.97 1utuB1 LYS 22 HB2 0.01 0.01 0.17 -0.04 1.87 2.02 1utuB1 LYS 22 HB3 0.01 0.20 0.25 -0.04 1.79 2.21 1utuB1 LYS 22 HG2 0.01 -0.03 -0.17 -0.04 1.46 1.23 1utuB1 LYS 22 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 1utuB1 LYS 22 HD2 0.00 -0.02 0.01 -0.04 1.69 1.65 1utuB1 LYS 22 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1utuB1 LYS 22 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1utuB1 LYS 22 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 1utuB1 LEU 23 H 0.01 0.66 -0.10 -0.55 8.37 8.39 1utuB1 LEU 23 HA 0.02 -0.04 0.42 -0.75 4.35 3.99 1utuB1 LEU 23 HB2 0.01 0.14 0.17 -0.04 1.64 1.92 1utuB1 LEU 23 HB3 0.02 -0.06 0.01 -0.04 1.64 1.58 1utuB1 LEU 23 HG 0.01 0.17 0.04 -0.04 1.64 1.82 1utuB1 LEU 23 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 1utuB1 LEU 23 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 1utuB1 GLU 24 H 0.02 0.62 -0.11 -0.55 8.60 8.58 1utuB1 GLU 24 HA 0.04 -0.02 0.47 -0.75 4.29 4.03 1utuB1 GLU 24 HB2 0.01 0.12 0.24 -0.04 2.09 2.42 1utuB1 GLU 24 HB3 0.01 0.12 0.11 -0.04 1.99 2.19 1utuB1 GLU 24 HG2 0.02 -0.09 0.07 -0.04 2.34 2.29 1utuB1 GLU 24 HG3 0.01 0.33 0.13 -0.04 2.34 2.78 1utuB1 LEU 25 H 0.03 0.60 -0.00 -0.55 8.37 8.45 1utuB1 LEU 25 HA 0.07 0.02 0.46 -0.75 4.35 4.14 1utuB1 LEU 25 HB2 0.03 0.08 0.18 -0.04 1.64 1.88 1utuB1 LEU 25 HB3 0.04 -0.08 0.05 -0.04 1.64 1.60 1utuB1 LEU 25 HG 0.01 0.26 0.10 -0.04 1.64 1.97 1utuB1 LEU 25 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.86 1utuB1 LEU 25 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 1utuB1 GLU 26 H 0.03 0.73 0.01 -0.55 8.60 8.83 1utuB1 GLU 26 HA 0.03 -0.02 0.44 -0.75 4.29 3.99 1utuB1 GLU 26 HB2 0.02 0.09 0.11 -0.04 2.09 2.27 1utuB1 GLU 26 HB3 0.02 -0.07 0.04 -0.04 1.99 1.94 1utuB1 GLU 26 HG2 0.02 -0.09 0.06 -0.04 2.34 2.28 1utuB1 GLU 26 HG3 0.02 0.52 0.10 -0.04 2.34 2.94 1utuB1 ALA 27 H 0.05 0.61 -0.22 -0.55 8.40 8.30 1utuB1 ALA 27 HA 0.03 -0.03 0.43 -0.75 4.34 4.03 1utuB1 ALA 27 HB3 0.06 0.04 0.11 -0.04 1.41 1.58 1utuB1 TYR 28 H 0.18 0.53 -0.12 -0.55 8.29 8.33 1utuB1 TYR 28 HA 0.04 0.02 0.45 -0.75 4.56 4.32 1utuB1 TYR 28 HB2 0.03 0.12 0.09 -0.04 3.06 3.26 1utuB1 TYR 28 HB3 0.04 0.06 0.09 -0.04 2.98 3.12 1utuB1 TYR 28 HD2 0.06 0.01 -0.14 -0.04 7.15 7.04 1utuB1 TYR 28 HE2 0.16 0.04 0.00 -0.04 6.85 7.02 1utuB1 ALA 29 H 0.12 0.58 -0.13 -0.55 8.40 8.42 1utuB1 ALA 29 HA -0.01 -0.02 0.42 -0.75 4.34 3.98 1utuB1 ALA 29 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1utuB1 GLY 30 H -0.00 0.75 -0.07 -0.55 8.43 8.56 1utuB1 GLY 30 HA2 -0.04 -0.03 0.37 -0.51 4.01 3.80 1utuB1 GLY 30 HA3 -0.02 0.08 0.31 -0.51 4.01 3.87 1utuB1 VAL 31 H -0.07 0.42 -0.39 -0.55 8.24 7.64 1utuB1 VAL 31 HA -0.04 0.02 0.51 -0.75 4.13 3.88 1utuB1 VAL 31 HB -0.18 0.13 0.15 -0.04 2.12 2.18 1utuB1 VAL 31 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.78 1utuB1 VAL 31 HG23 -0.01 0.05 0.04 -0.04 0.95 0.99 1utuB1 ILE 32 H -0.22 0.60 0.01 -0.55 8.25 8.09 1utuB1 ILE 32 HA -0.04 -0.02 0.35 -0.75 4.18 3.72 1utuB1 ILE 32 HB -0.15 0.11 0.17 -0.04 1.89 1.98 1utuB1 ILE 32 HG12 -0.62 0.21 0.06 -0.04 1.49 1.10 1utuB1 ILE 32 HG13 -0.11 -0.06 -0.05 -0.04 1.21 0.94 1utuB1 ILE 32 HG23 -0.24 -0.02 -0.27 -0.04 0.93 0.35 1utuB1 ILE 32 HD13 0.05 -0.02 -0.02 -0.04 0.88 0.85 1utuB1 SER 33 H -0.12 0.67 -0.17 -0.55 8.46 8.30 1utuB1 SER 33 HA -0.20 -0.01 0.37 -0.75 4.49 3.91 1utuB1 SER 33 HB2 -0.07 0.11 0.13 -0.04 3.95 4.08 1utuB1 SER 33 HB3 -0.09 -0.07 0.01 -0.04 3.93 3.73 1utuB1 ALA 34 H -0.06 0.52 -0.11 -0.55 8.40 8.20 1utuB1 ALA 34 HA -0.03 -0.02 0.38 -0.75 4.34 3.91 1utuB1 ALA 34 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1utuB1 LEU 35 H 0.03 0.73 -0.07 -0.55 8.37 8.51 1utuB1 LEU 35 HA 0.12 -0.02 0.38 -0.75 4.35 4.09 1utuB1 LEU 35 HB2 0.38 0.09 0.09 -0.04 1.64 2.16 1utuB1 LEU 35 HB3 0.37 -0.09 -0.02 -0.04 1.64 1.86 1utuB1 LEU 35 HG 0.07 0.22 0.04 -0.04 1.64 1.93 1utuB1 LEU 35 HD13 0.12 -0.04 -0.06 -0.04 0.93 0.91 1utuB1 LEU 35 HD23 0.07 -0.03 -0.02 -0.04 0.89 0.86 1utuB1 ARG 36 H -0.14 0.59 -0.18 -0.55 8.46 8.19 1utuB1 ARG 36 HA -0.08 0.07 0.36 -0.75 4.34 3.94 1utuB1 ARG 36 HB2 -0.95 0.07 0.11 -0.04 1.90 1.09 1utuB1 ARG 36 HB3 -0.40 0.04 0.07 -0.04 1.80 1.47 1utuB1 ARG 36 HG2 -1.41 -0.02 0.02 -0.04 1.67 0.22 1utuB1 ARG 36 HG3 -0.94 -0.12 -0.24 -0.04 1.67 0.33 1utuB1 ARG 36 HD2 -0.32 -0.02 -0.27 -0.04 3.22 2.57 1utuB1 ARG 36 HD3 -0.27 0.08 -0.54 -0.04 3.22 2.45 1utuB1 ALA 37 H -0.08 0.45 -0.17 -0.55 8.40 8.06 1utuB1 ALA 37 HA -0.07 0.13 0.44 -0.75 4.34 4.08 1utuB1 ALA 37 HB3 -0.04 -0.02 0.09 -0.04 1.41 1.39 1utuB1 GLN 38 H 0.06 0.35 -0.45 -0.55 8.47 7.89 1utuB1 GLN 38 HA 0.04 0.01 0.50 -0.75 4.36 4.16 1utuB1 GLN 38 HB2 0.11 0.20 0.12 -0.04 2.15 2.54 1utuB1 GLN 38 HB3 0.06 -0.12 0.03 -0.04 2.02 1.95 1utuB1 GLN 38 HG2 0.03 -0.08 -0.01 -0.04 2.40 2.31 1utuB1 GLN 38 HG3 0.04 0.38 0.07 -0.04 2.39 2.84 1utuB1 GLN 38 HE21 0.03 -0.07 -0.05 -0.04 6.97 6.83 1utuB1 GLN 38 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.62 1utuB1 GLY 39 H 0.18 0.48 -0.10 -0.55 8.43 8.45 1utuB1 GLY 39 HA2 0.13 0.02 0.25 -0.51 4.01 3.90 1utuB1 GLY 39 HA3 0.11 0.04 0.67 -0.51 4.01 4.32 1utuB1 ASP 40 H 0.11 0.08 0.13 -0.55 8.40 8.17 1utuB1 ASP 40 HA 0.27 0.25 0.49 -0.75 4.63 4.89 1utuB1 ASP 40 HB2 0.07 0.04 0.13 -0.04 2.71 2.92 1utuB1 ASP 40 HB3 -0.03 0.03 -0.07 -0.04 2.70 2.59 1utuB1 LEU 41 H -1.03 -0.04 0.05 -0.55 8.37 6.81 1utuB1 LEU 41 HA -0.55 0.11 0.42 -0.75 4.35 3.57 1utuB1 LEU 41 HB2 -2.56 0.06 -0.00 -0.04 1.64 -0.90 1utuB1 LEU 41 HB3 -0.88 -0.12 -0.02 -0.04 1.64 0.58 1utuB1 LEU 41 HG -0.38 0.15 -0.32 -0.04 1.64 1.04 1utuB1 LEU 41 HD13 -0.49 -0.00 -0.24 -0.04 0.93 0.15 1utuB1 LEU 41 HD23 -0.35 -0.00 -0.10 -0.04 0.89 0.39 1utuB1 THR 42 H -0.17 0.12 0.17 -0.55 8.28 7.85 1utuB1 THR 42 HA -0.11 0.21 0.63 -0.75 4.39 4.37 1utuB1 THR 42 HB -0.05 -0.08 0.18 -0.04 4.32 4.32 1utuB1 THR 42 HG23 -0.04 0.09 0.01 -0.04 1.22 1.24 1utuB1 LYS 43 H -0.06 0.21 0.17 -0.55 8.42 8.18 1utuB1 LYS 43 HA -0.07 0.15 0.44 -0.75 4.32 4.08 1utuB1 LYS 43 HB2 -0.04 0.06 0.12 -0.04 1.87 1.96 1utuB1 LYS 43 HB3 -0.04 -0.03 0.14 -0.04 1.79 1.82 1utuB1 LYS 43 HG2 -0.03 0.03 -0.01 -0.04 1.46 1.42 1utuB1 LYS 43 HG3 -0.03 0.01 -0.20 -0.04 1.46 1.20 1utuB1 LYS 43 HD2 -0.04 -0.06 0.10 -0.04 1.69 1.65 1utuB1 LYS 43 HD3 -0.04 0.01 0.04 -0.04 1.68 1.65 1utuB1 LYS 43 HE2 -0.02 0.05 -0.00 -0.04 2.99 2.97 1utuB1 LYS 43 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1utuB1 GLU 44 H -0.04 0.08 -0.06 -0.55 8.60 8.03 1utuB1 GLU 44 HA -0.02 0.14 0.38 -0.75 4.29 4.04 1utuB1 GLU 44 HB2 -0.02 0.01 0.10 -0.04 2.09 2.14 1utuB1 GLU 44 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.92 1utuB1 GLU 44 HG2 -0.01 0.02 -0.16 -0.04 2.34 2.15 1utuB1 GLU 44 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1utuB1 LYS 45 H -0.06 -0.02 -0.40 -0.55 8.42 7.39 1utuB1 LYS 45 HA -0.01 0.10 0.43 -0.75 4.32 4.08 1utuB1 LYS 45 HB2 -0.12 -0.14 0.13 -0.04 1.87 1.71 1utuB1 LYS 45 HB3 -0.07 0.07 -0.02 -0.04 1.79 1.72 1utuB1 LYS 45 HG2 0.01 0.06 0.00 -0.04 1.46 1.49 1utuB1 LYS 45 HG3 -0.02 -0.08 -0.03 -0.04 1.46 1.29 1utuB1 LYS 45 HD2 -0.03 -0.11 0.06 -0.04 1.69 1.57 1utuB1 LYS 45 HD3 0.04 0.10 -0.02 -0.04 1.68 1.77 1utuB1 LYS 45 HE2 0.04 0.01 -0.02 -0.04 2.99 2.99 1utuB1 LYS 45 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 1utuB1 LYS 46 H -0.09 0.45 -0.22 -0.55 8.42 8.00 1utuB1 LYS 46 HA -0.05 0.03 0.40 -0.75 4.32 3.94 1utuB1 LYS 46 HB2 -0.12 0.03 0.03 -0.04 1.87 1.78 1utuB1 LYS 46 HB3 -0.06 0.07 0.12 -0.04 1.79 1.88 1utuB1 LYS 46 HG2 -0.03 0.06 -0.16 -0.04 1.46 1.29 1utuB1 LYS 46 HG3 -0.03 -0.04 -0.01 -0.04 1.46 1.35 1utuB1 LYS 46 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.59 1utuB1 LYS 46 HD3 -0.06 -0.04 -0.05 -0.04 1.68 1.48 1utuB1 LYS 46 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.84 1utuB1 LYS 46 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1utuB1 ASP 47 H -0.03 0.50 -0.12 -0.55 8.40 8.20 1utuB1 ASP 47 HA -0.01 0.20 0.32 -0.75 4.63 4.38 1utuB1 ASP 47 HB2 -0.01 0.03 0.11 -0.04 2.71 2.80 1utuB1 ASP 47 HB3 -0.01 0.06 0.01 -0.04 2.70 2.72 1utuB1 LEU 48 H -0.00 0.33 -0.36 -0.55 8.37 7.80 1utuB1 LEU 48 HA 0.02 0.02 0.46 -0.75 4.35 4.10 1utuB1 LEU 48 HB2 0.01 0.01 0.10 -0.04 1.64 1.72 1utuB1 LEU 48 HB3 0.01 0.13 0.17 -0.04 1.64 1.92 1utuB1 LEU 48 HG 0.04 0.00 -0.23 -0.04 1.64 1.41 1utuB1 LEU 48 HD13 0.03 -0.02 0.03 -0.04 0.93 0.92 1utuB1 LEU 48 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.83 1utuB1 LEU 49 H 0.04 0.52 -0.15 -0.55 8.37 8.23 1utuB1 LEU 49 HA 0.16 -0.04 0.40 -0.75 4.35 4.12 1utuB1 LEU 49 HB2 0.10 0.17 0.16 -0.04 1.64 2.03 1utuB1 LEU 49 HB3 0.27 -0.08 0.02 -0.04 1.64 1.82 1utuB1 LEU 49 HG 0.07 0.16 0.06 -0.04 1.64 1.89 1utuB1 LEU 49 HD13 0.25 -0.02 -0.05 -0.04 0.93 1.06 1utuB1 LEU 49 HD23 -0.06 -0.02 -0.04 -0.04 0.89 0.72 1utuB1 GLY 50 H 0.02 0.48 -0.30 -0.55 8.43 8.09 1utuB1 GLY 50 HA2 -0.03 -0.10 0.35 -0.51 4.01 3.72 1utuB1 GLY 50 HA3 -0.02 0.16 0.01 -0.51 4.01 3.66 1utuB1 GLU 51 H 0.02 0.48 -0.14 -0.55 8.60 8.42 1utuB1 GLU 51 HA 0.01 0.01 0.51 -0.75 4.29 4.07 1utuB1 GLU 51 HB2 0.01 0.12 0.15 -0.04 2.09 2.34 1utuB1 GLU 51 HB3 0.03 0.10 0.22 -0.04 1.99 2.29 1utuB1 GLU 51 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 1utuB1 GLU 51 HG3 0.02 -0.05 -0.13 -0.04 2.34 2.14 1utuB1 LEU 52 H 0.08 0.68 -0.05 -0.55 8.37 8.53 1utuB1 LEU 52 HA 0.09 -0.03 0.38 -0.75 4.35 4.03 1utuB1 LEU 52 HB2 0.18 0.16 0.21 -0.04 1.64 2.16 1utuB1 LEU 52 HB3 0.42 0.01 -0.03 -0.04 1.64 2.00 1utuB1 LEU 52 HG 0.19 -0.02 -0.03 -0.04 1.64 1.73 1utuB1 LEU 52 HD13 0.09 -0.02 -0.00 -0.04 0.93 0.96 1utuB1 LEU 52 HD23 0.06 -0.00 -0.07 -0.04 0.89 0.83 1utuB1 SER 53 H 0.09 0.76 -0.15 -0.55 8.46 8.61 1utuB1 SER 53 HA -0.19 -0.04 0.37 -0.75 4.49 3.87 1utuB1 SER 53 HB2 -0.20 0.06 0.14 -0.04 3.95 3.91 1utuB1 SER 53 HB3 -0.38 -0.07 0.09 -0.04 3.93 3.52 1utuB1 LYS 54 H -0.01 0.41 -0.55 -0.55 8.42 7.72 1utuB1 LYS 54 HA -0.03 0.01 0.59 -0.75 4.32 4.13 1utuB1 LYS 54 HB2 -0.02 0.09 0.11 -0.04 1.87 2.01 1utuB1 LYS 54 HB3 -0.00 0.12 0.26 -0.04 1.79 2.13 1utuB1 LYS 54 HG2 -0.01 -0.02 -0.24 -0.04 1.46 1.15 1utuB1 LYS 54 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.35 1utuB1 LYS 54 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.64 1utuB1 LYS 54 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.54 1utuB1 LYS 54 HE2 -0.01 -0.06 -0.06 -0.04 2.99 2.81 1utuB1 LYS 54 HE3 -0.01 0.14 -0.05 -0.04 2.99 3.03 1utuB1 VAL 55 H 0.01 0.57 0.12 -0.55 8.24 8.39 1utuB1 VAL 55 HA 0.00 0.01 0.38 -0.75 4.13 3.76 1utuB1 VAL 55 HB 0.03 0.08 0.13 -0.04 2.12 2.31 1utuB1 VAL 55 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.89 1utuB1 VAL 55 HG23 0.01 0.03 0.07 -0.04 0.95 1.02 1utuB1 LEU 56 H -0.00 0.60 -0.20 -0.55 8.37 8.23 1utuB1 LEU 56 HA 0.01 0.11 0.71 -0.75 4.35 4.43 1utuB1 LEU 56 HB2 -0.01 0.04 -0.06 -0.04 1.64 1.57 1utuB1 LEU 56 HB3 0.02 -0.05 0.09 -0.04 1.64 1.66 1utuB1 LEU 56 HG 0.07 0.04 -0.02 -0.04 1.64 1.68 1utuB1 LEU 56 HD13 0.18 0.01 -0.06 -0.04 0.93 1.02 1utuB1 LEU 56 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1utuB1 SER 57 H -0.03 0.37 -0.66 -0.55 8.46 7.60 1utuB1 SER 57 HA -0.05 0.11 0.36 -0.75 4.49 4.16 1utuB1 SER 57 HB2 -0.02 0.05 -0.03 -0.04 3.95 3.90 1utuB1 SER 57 HB3 -0.03 -0.11 0.13 -0.04 3.93 3.88 1utuB1 ILE 58 H -0.13 0.76 0.13 -0.55 8.25 8.46 1utuB1 ILE 58 HA -0.13 0.12 0.90 -0.75 4.18 4.32 1utuB1 ILE 58 HB -0.44 -0.03 0.14 -0.04 1.89 1.52 1utuB1 ILE 58 HG12 -0.22 -0.01 -0.35 -0.04 1.49 0.87 1utuB1 ILE 58 HG13 -0.81 -0.05 -0.11 -0.04 1.21 0.20 1utuB1 ILE 58 HG23 -0.47 0.01 -0.15 -0.04 0.93 0.28 1utuB1 ILE 58 HD13 -0.10 0.05 -0.16 -0.04 0.88 0.62 1utuB1 SER 59 H -0.06 0.13 0.16 -0.55 8.46 8.14 1utuB1 SER 59 HA -0.04 0.17 0.44 -0.75 4.49 4.30 1utuB1 SER 59 HB2 -0.01 -0.00 0.15 -0.04 3.95 4.04 1utuB1 SER 59 HB3 -0.02 0.15 0.14 -0.04 3.93 4.15 1utuB1 THR 60 H -0.01 0.19 0.16 -0.55 8.28 8.08 1utuB1 THR 60 HA 0.04 0.11 0.35 -0.75 4.39 4.14 1utuB1 THR 60 HB 0.05 0.13 -0.16 -0.04 4.32 4.29 1utuB1 THR 60 HG23 -0.01 -0.00 -0.11 -0.04 1.22 1.05 1utuB1 GLU 61 H 0.02 0.04 -0.17 -0.55 8.60 7.94 1utuB1 GLU 61 HA 0.04 0.18 0.40 -0.75 4.29 4.16 1utuB1 GLU 61 HB2 0.01 -0.07 0.05 -0.04 2.09 2.04 1utuB1 GLU 61 HB3 0.02 0.05 -0.03 -0.04 1.99 1.99 1utuB1 GLU 61 HG2 0.01 0.03 0.02 -0.04 2.34 2.37 1utuB1 GLU 61 HG3 0.02 0.09 0.02 -0.04 2.34 2.43 1utuB1 ARG 62 H 0.02 0.04 -0.32 -0.55 8.46 7.65 1utuB1 ARG 62 HA 0.03 0.04 0.39 -0.75 4.34 4.04 1utuB1 ARG 62 HB2 -0.01 -0.08 0.12 -0.04 1.90 1.90 1utuB1 ARG 62 HB3 -0.03 0.18 0.07 -0.04 1.80 1.97 1utuB1 ARG 62 HG2 -0.04 0.05 -0.02 -0.04 1.67 1.62 1utuB1 ARG 62 HG3 0.07 -0.01 -0.19 -0.04 1.67 1.50 1utuB1 ARG 62 HD2 0.01 -0.03 0.04 -0.04 3.22 3.21 1utuB1 ARG 62 HD3 0.03 0.03 0.03 -0.04 3.22 3.27 1utuB1 HIS 63 H 0.12 0.49 -0.19 -0.55 8.41 8.28 1utuB1 HIS 63 HA 0.27 -0.01 0.32 -0.75 4.63 4.46 1utuB1 HIS 63 HB2 0.02 0.03 0.03 -0.04 3.26 3.30 1utuB1 HIS 63 HB3 0.05 0.15 0.13 -0.04 3.20 3.49 1utuB1 HIS 63 HD2 0.09 0.09 -0.08 -0.04 6.97 7.02 1utuB1 HIS 63 HE1 0.22 -0.02 -0.05 -0.04 7.75 7.86 1utuB1 ARG 64 H 0.12 0.52 -0.19 -0.55 8.46 8.36 1utuB1 ARG 64 HA -0.05 0.04 0.40 -0.75 4.34 3.97 1utuB1 ARG 64 HB2 0.04 0.02 0.17 -0.04 1.90 2.09 1utuB1 ARG 64 HB3 0.03 0.03 0.04 -0.04 1.80 1.86 1utuB1 ARG 64 HG2 0.08 0.01 0.01 -0.04 1.67 1.72 1utuB1 ARG 64 HG3 0.12 0.08 0.08 -0.04 1.67 1.90 1utuB1 ARG 64 HD2 0.06 0.46 0.05 -0.04 3.22 3.75 1utuB1 ARG 64 HD3 0.05 -0.19 -0.01 -0.04 3.22 3.02 1utuB1 ALA 65 H 0.03 0.53 -0.10 -0.55 8.40 8.31 1utuB1 ALA 65 HA 0.00 0.01 0.47 -0.75 4.34 4.06 1utuB1 ALA 65 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1utuB1 GLU 66 H 0.04 0.64 -0.08 -0.55 8.60 8.65 1utuB1 GLU 66 HA -0.02 -0.03 0.39 -0.75 4.29 3.88 1utuB1 GLU 66 HB2 0.12 0.14 0.12 -0.04 2.09 2.43 1utuB1 GLU 66 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 1utuB1 GLU 66 HG2 0.12 0.16 0.04 -0.04 2.34 2.62 1utuB1 GLU 66 HG3 0.25 -0.04 -0.07 -0.04 2.34 2.44 1utuB1 VAL 67 H -0.08 0.63 -0.10 -0.55 8.24 8.15 1utuB1 VAL 67 HA -0.17 -0.03 0.42 -0.75 4.13 3.60 1utuB1 VAL 67 HB -0.07 0.12 0.10 -0.04 2.12 2.23 1utuB1 VAL 67 HG13 0.20 -0.04 -0.10 -0.04 0.97 1.00 1utuB1 VAL 67 HG23 -0.13 0.04 -0.01 -0.04 0.95 0.81 1utuB1 ARG 68 H -0.04 0.79 -0.01 -0.55 8.46 8.65 1utuB1 ARG 68 HA -0.03 -0.03 0.34 -0.75 4.34 3.88 1utuB1 ARG 68 HB2 -0.02 0.06 0.19 -0.04 1.90 2.09 1utuB1 ARG 68 HB3 -0.01 -0.09 0.04 -0.04 1.80 1.70 1utuB1 ARG 68 HG2 0.00 -0.12 0.15 -0.04 1.67 1.65 1utuB1 ARG 68 HG3 -0.00 0.16 0.02 -0.04 1.67 1.81 1utuB1 ARG 68 HD2 0.00 -0.09 0.02 -0.04 3.22 3.11 1utuB1 ARG 68 HD3 0.02 0.10 0.03 -0.04 3.22 3.32 1utuB1 ARG 69 H -0.05 0.65 -0.19 -0.55 8.46 8.32 1utuB1 ARG 69 HA -0.05 -0.02 0.32 -0.75 4.34 3.83 1utuB1 ARG 69 HB2 -0.04 -0.05 0.08 -0.04 1.90 1.85 1utuB1 ARG 69 HB3 -0.06 0.15 0.20 -0.04 1.80 2.05 1utuB1 ARG 69 HG2 -0.09 0.02 -0.43 -0.04 1.67 1.13 1utuB1 ARG 69 HG3 -0.06 -0.07 -0.06 -0.04 1.67 1.45 1utuB1 ARG 69 HD2 -0.05 -0.06 -0.05 -0.04 3.22 3.03 1utuB1 ARG 69 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.10 1utuB1 ALA 70 H -0.16 0.72 -0.04 -0.55 8.40 8.38 1utuB1 ALA 70 HA -0.19 -0.07 0.39 -0.75 4.34 3.71 1utuB1 ALA 70 HB3 -0.40 -0.00 0.07 -0.04 1.41 1.03 1utuB1 VAL 71 H -0.23 0.88 0.04 -0.55 8.24 8.38 1utuB1 VAL 71 HA -0.27 0.02 0.36 -0.75 4.13 3.48 1utuB1 VAL 71 HB -0.10 0.04 0.03 -0.04 2.12 2.05 1utuB1 VAL 71 HG13 -0.02 0.03 -0.19 -0.04 0.97 0.75 1utuB1 VAL 71 HG23 0.03 -0.03 -0.01 -0.04 0.95 0.89 1utuB1 ASN 72 H -0.10 0.42 -0.56 -0.55 8.53 7.74 1utuB1 ASN 72 HA -0.05 0.09 0.74 -0.75 4.76 4.78 1utuB1 ASN 72 HB2 -0.05 0.22 0.11 -0.04 2.88 3.11 1utuB1 ASN 72 HB3 -0.03 -0.14 0.16 -0.04 2.79 2.74 1utuB1 ASN 72 HD21 -0.01 -0.11 -0.02 -0.04 7.03 6.85 1utuB1 ASN 72 HD22 -0.03 0.39 0.08 -0.04 7.74 8.14 1utuB1 ASP 73 H -0.12 0.55 -0.31 -0.55 8.40 7.97 1utuB1 ASP 73 HA -0.07 0.02 0.72 -0.75 4.63 4.55 1utuB1 ASP 73 HB2 -0.10 0.20 0.12 -0.04 2.71 2.89 1utuB1 ASP 73 HB3 -0.13 0.14 0.26 -0.04 2.70 2.93 1utuB1 GLU 74 H -0.05 0.20 0.17 -0.55 8.60 8.37 1utuB1 GLU 74 HA -0.06 0.12 0.32 -0.75 4.29 3.92 1utuB1 GLU 74 HB2 -0.03 -0.05 0.15 -0.04 2.09 2.12 1utuB1 GLU 74 HB3 -0.03 0.01 -0.02 -0.04 1.99 1.91 1utuB1 GLU 74 HG2 -0.02 0.03 0.03 -0.04 2.34 2.33 1utuB1 GLU 74 HG3 -0.03 0.09 0.08 -0.04 2.34 2.44 1utuB1 ARG 75 H -0.05 0.08 -0.09 -0.55 8.46 7.85 1utuB1 ARG 75 HA -0.05 0.08 0.45 -0.75 4.34 4.07 1utuB1 ARG 75 HB2 -0.05 -0.05 0.11 -0.04 1.90 1.87 1utuB1 ARG 75 HB3 -0.05 0.07 -0.05 -0.04 1.80 1.73 1utuB1 ARG 75 HG2 -0.03 0.04 0.02 -0.04 1.67 1.65 1utuB1 ARG 75 HG3 -0.03 0.03 0.03 -0.04 1.67 1.66 1utuB1 ARG 75 HD2 -0.03 -0.04 -0.00 -0.04 3.22 3.11 1utuB1 ARG 75 HD3 -0.04 -0.02 0.06 -0.04 3.22 3.18 1utuB1 LEU 76 H -0.09 0.07 -0.12 -0.55 8.37 7.68 1utuB1 LEU 76 HA -0.09 0.02 0.35 -0.75 4.35 3.87 1utuB1 LEU 76 HB2 -0.16 0.21 0.10 -0.04 1.64 1.74 1utuB1 LEU 76 HB3 -0.18 0.06 -0.04 -0.04 1.64 1.44 1utuB1 LEU 76 HG -0.10 -0.13 0.07 -0.04 1.64 1.43 1utuB1 LEU 76 HD13 -0.17 0.04 0.07 -0.04 0.93 0.83 1utuB1 LEU 76 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.76 1utuB1 THR 77 H -0.14 0.51 -0.28 -0.55 8.28 7.82 1utuB1 THR 77 HA -0.24 0.07 0.35 -0.75 4.39 3.82 1utuB1 THR 77 HB -0.15 0.01 0.06 -0.04 4.32 4.19 1utuB1 THR 77 HG23 -0.33 -0.03 -0.10 -0.04 1.22 0.71 1utuB1 THR 78 H -0.12 0.58 -0.07 -0.55 8.28 8.11 1utuB1 THR 78 HA -0.08 -0.04 0.43 -0.75 4.39 3.95 1utuB1 THR 78 HB -0.05 0.12 0.21 -0.04 4.32 4.56 1utuB1 THR 78 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.11 1utuB1 ILE 79 H -0.08 0.51 -0.17 -0.55 8.25 7.97 1utuB1 ILE 79 HA -0.02 -0.06 0.37 -0.75 4.18 3.71 1utuB1 ILE 79 HB -0.05 0.19 0.21 -0.04 1.89 2.19 1utuB1 ILE 79 HG12 -0.05 0.26 0.02 -0.04 1.49 1.67 1utuB1 ILE 79 HG13 -0.04 -0.07 -0.02 -0.04 1.21 1.04 1utuB1 ILE 79 HG23 -0.01 0.03 -0.05 -0.04 0.93 0.85 1utuB1 ILE 79 HD13 -0.02 -0.04 -0.02 -0.04 0.88 0.75 1utuB1 ALA 80 H -0.10 0.44 -0.08 -0.55 8.40 8.11 1utuB1 ALA 80 HA 0.02 0.24 0.26 -0.75 4.34 4.10 1utuB1 ALA 80 HB3 -0.05 0.02 0.08 -0.04 1.41 1.41 1utuB1 HIS 81 H -0.13 0.58 -0.14 -0.55 8.41 8.17 1utuB1 HIS 81 HA 0.02 0.16 0.35 -0.75 4.63 4.40 1utuB1 HIS 81 HB2 0.00 0.10 0.15 -0.04 3.26 3.47 1utuB1 HIS 81 HB3 0.01 -0.11 -0.06 -0.04 3.20 3.00 1utuB1 HIS 81 HD2 0.00 -0.05 -0.04 -0.04 6.97 6.83 1utuB1 HIS 81 HE1 0.03 -0.13 -0.08 -0.04 7.75 7.52 1utuB1 ASN 82 H 0.07 0.59 -0.04 -0.55 8.53 8.61 1utuB1 ASN 82 HA 0.05 -0.07 0.38 -0.75 4.76 4.36 1utuB1 ASN 82 HB2 0.03 -0.07 0.13 -0.04 2.88 2.93 1utuB1 ASN 82 HB3 0.02 0.18 0.19 -0.04 2.79 3.14 1utuB1 ASN 82 HD21 0.01 -0.06 0.01 -0.04 7.03 6.96 1utuB1 ASN 82 HD22 0.02 -0.04 0.04 -0.04 7.74 7.72 1utuB1 MET 83 H 0.04 0.58 -0.23 -0.55 8.47 8.31 1utuB1 MET 83 HA 0.03 -0.02 0.64 -0.75 4.52 4.41 1utuB1 MET 83 HB2 0.03 0.17 0.16 -0.04 2.15 2.47 1utuB1 MET 83 HB3 0.03 -0.04 0.11 -0.04 2.03 2.09 1utuB1 MET 83 HG2 0.01 0.07 0.06 -0.04 2.63 2.73 1utuB1 MET 83 HG3 0.02 -0.01 0.01 -0.04 2.56 2.54 1utuB1 MET 83 HE3 0.01 -0.02 -0.04 -0.04 2.10 2.01 1utuB1 SER 84 H 0.07 0.54 0.04 -0.55 8.46 8.57 1utuB1 SER 84 HA 0.04 0.11 0.90 -0.75 4.49 4.78 1utuB1 SER 84 HB2 0.05 -0.18 0.24 -0.04 3.95 4.02 1utuB1 SER 84 HB3 0.05 0.14 -0.12 -0.04 3.93 3.95 1utuB1 GLY 85 H 0.07 0.66 0.22 -0.55 8.43 8.83 1utuB1 GLY 85 HA2 0.01 0.02 0.40 -0.51 4.01 3.93 1utuB1 GLY 85 HA3 0.02 0.14 0.81 -0.51 4.01 4.47 1utuB1 PRO 86 HA -0.51 0.11 0.42 -0.51 4.44 3.95 1utuB1 PRO 86 HB2 -0.10 0.00 0.03 -0.04 2.28 2.17 1utuB1 PRO 86 HB3 -0.24 0.02 0.14 -0.04 2.02 1.90 1utuB1 PRO 86 HG2 -0.08 0.03 0.08 -0.04 2.03 2.02 1utuB1 PRO 86 HG3 -0.14 0.06 0.07 -0.04 2.03 1.97 1utuB1 PRO 86 HD2 -0.04 0.10 0.18 -0.04 3.68 3.88 1utuB1 PRO 86 HD3 -0.03 0.14 0.24 -0.04 3.65 3.96 1utuB1 ASN 87 H 0.02 0.23 -0.45 -0.55 8.53 7.78 1utuB1 ASN 87 HA 0.05 0.17 0.99 -0.75 4.76 5.21 1utuB1 ASN 87 HB2 0.02 0.04 0.19 -0.04 2.88 3.10 1utuB1 ASN 87 HB3 0.03 -0.06 0.15 -0.04 2.79 2.86 1utuB1 ASN 87 HD21 -0.01 0.00 -0.09 -0.04 7.03 6.89 1utuB1 ASN 87 HD22 0.01 0.02 -0.02 -0.04 7.74 7.70 1utuB1 SER 88 H 0.18 0.29 -0.26 -0.55 8.46 8.13 1utuB1 SER 88 HA 0.13 0.12 0.81 -0.75 4.49 4.79 1utuB1 SER 88 HB2 0.18 0.05 -0.08 -0.04 3.95 4.06 1utuB1 SER 88 HB3 0.17 -0.07 -0.01 -0.04 3.93 3.98 1utuB1 SER 89 H 0.13 -0.00 -0.15 -0.55 8.46 7.89 1utuB1 SER 89 HA 0.37 0.27 0.98 -0.75 4.49 5.35 1utuB1 SER 89 HB2 0.11 0.01 -0.07 -0.04 3.95 3.96 1utuB1 SER 89 HB3 0.13 0.08 0.05 -0.04 3.93 4.15 1utuB1 SER 90 H 0.09 0.07 0.01 -0.55 8.46 8.08 1utuB1 SER 90 HA 0.06 0.11 0.36 -0.75 4.49 4.27 1utuB1 SER 90 HB2 0.02 -0.02 0.12 -0.04 3.95 4.03 1utuB1 SER 90 HB3 0.01 0.07 -0.02 -0.04 3.93 3.95 1utuB1 GLU 91 H -0.02 0.13 -0.11 -0.55 8.60 8.04 1utuB1 GLU 91 HA -0.04 0.10 0.48 -0.75 4.29 4.07 1utuB1 GLU 91 HB2 -0.28 -0.11 0.09 -0.04 2.09 1.74 1utuB1 GLU 91 HB3 -0.22 0.06 0.03 -0.04 1.99 1.82 1utuB1 GLU 91 HG2 -0.07 -0.09 0.03 -0.04 2.34 2.17 1utuB1 GLU 91 HG3 -0.12 0.20 0.04 -0.04 2.34 2.41 1utuB1 TRP 92 H 0.10 0.06 -0.28 -0.55 7.97 7.31 1utuB1 TRP 92 HA -0.00 0.05 0.44 -0.75 4.62 4.36 1utuB1 TRP 92 HB2 -0.00 0.07 0.15 -0.04 3.23 3.41 1utuB1 TRP 92 HB3 -0.02 0.03 0.01 -0.04 3.23 3.21 1utuB1 TRP 92 HD1 -0.00 0.25 0.18 -0.04 7.22 7.61 1utuB1 TRP 92 HE1 -0.01 0.85 0.22 -0.04 10.20 11.22 1utuB1 TRP 92 HE3 -0.04 -0.04 0.04 -0.04 7.59 7.52 1utuB1 TRP 92 HZ2 -0.02 0.06 -0.48 -0.04 7.44 6.96 1utuB1 TRP 92 HZ3 -0.03 -0.01 -0.02 -0.04 7.13 7.02 1utuB1 TRP 92 HH2 -0.04 -0.01 -0.04 -0.04 7.19 7.06 1utuB1 SER 93 H 0.17 0.64 -0.20 -0.55 8.46 8.52 1utuB1 SER 93 HA 0.10 0.06 0.40 -0.75 4.49 4.30 1utuB1 SER 93 HB2 0.07 0.16 0.14 -0.04 3.95 4.27 1utuB1 SER 93 HB3 0.06 -0.04 -0.04 -0.04 3.93 3.87 1utuB1 ILE 94 H 0.06 0.33 -0.14 -0.55 8.25 7.95 1utuB1 ILE 94 HA 0.04 0.07 0.42 -0.75 4.18 3.96 1utuB1 ILE 94 HB 0.01 0.06 0.11 -0.04 1.89 2.03 1utuB1 ILE 94 HG12 0.02 -0.03 0.01 -0.04 1.49 1.46 1utuB1 ILE 94 HG13 0.02 0.29 0.15 -0.04 1.21 1.64 1utuB1 ILE 94 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 1utuB1 ILE 94 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.79 1utuB1 GLU 95 H 0.07 0.49 -0.16 -0.55 8.60 8.45 1utuB1 GLU 95 HA 0.11 -0.00 0.33 -0.75 4.29 3.97 1utuB1 GLU 95 HB2 0.16 0.09 0.17 -0.04 2.09 2.47 1utuB1 GLU 95 HB3 0.16 -0.02 -0.05 -0.04 1.99 2.03 1utuB1 GLU 95 HG2 -0.01 0.06 0.03 -0.04 2.34 2.39 1utuB1 GLU 95 HG3 0.05 -0.05 -0.02 -0.04 2.34 2.28 1utuB1 GLY 96 H 0.10 0.38 -0.47 -0.55 8.43 7.89 1utuB1 GLY 96 HA2 0.03 -0.01 0.44 -0.51 4.01 3.96 1utuB1 GLY 96 HA3 0.05 0.03 0.28 -0.51 4.01 3.86 1utuB1 ARG 97 H 0.06 0.49 -0.63 -0.55 8.46 7.83 1utuB1 ARG 97 HA 0.04 0.14 0.83 -0.75 4.34 4.59 1utuB1 ARG 97 HB2 0.04 0.11 0.12 -0.04 1.90 2.13 1utuB1 ARG 97 HB3 0.03 -0.11 0.16 -0.04 1.80 1.84 1utuB1 ARG 97 HG2 0.03 -0.07 -0.01 -0.04 1.67 1.57 1utuB1 ARG 97 HG3 0.03 0.01 -0.28 -0.04 1.67 1.39 1utuB1 ARG 97 HD2 0.03 -0.07 -0.05 -0.04 3.22 3.08 1utuB1 ARG 97 HD3 0.04 0.22 -0.04 -0.04 3.22 3.40 1utuB1 ARG 98 H 0.08 0.42 -0.28 -0.55 8.46 8.13 1utuB1 ARG 98 HA 0.05 -0.04 0.47 -0.75 4.34 4.07 1utuB1 ARG 98 HB2 0.11 -0.03 0.12 -0.04 1.90 2.05 1utuB1 ARG 98 HB3 0.17 0.13 0.13 -0.04 1.80 2.19 1utuB1 ARG 98 HG2 0.07 -0.04 -0.35 -0.04 1.67 1.31 1utuB1 ARG 98 HG3 0.05 -0.10 0.03 -0.04 1.67 1.61 1utuB1 ARG 98 HD2 0.23 -0.02 -0.03 -0.04 3.22 3.36 1utuB1 ARG 98 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.14 1utuB1 LEU 99 H 0.03 -0.07 0.23 -0.55 8.37 8.02 1utuB1 LEU 99 HA 0.03 0.19 0.86 -0.75 4.35 4.68 1utuB1 LEU 99 HB2 0.02 -0.04 0.06 -0.04 1.64 1.63 1utuB1 LEU 99 HB3 0.02 -0.05 0.04 -0.04 1.64 1.60 1utuB1 LEU 99 HG 0.02 0.17 -0.21 -0.04 1.64 1.58 1utuB1 LEU 99 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1utuB1 LEU 99 HD23 0.02 0.04 -0.05 -0.04 0.89 0.86 1utuB1 VAL 100 H 0.02 -0.06 0.17 -0.55 8.24 7.82 1utuB1 VAL 100 HA 0.01 0.16 0.76 -0.75 4.13 4.31 1utuB1 VAL 100 HB 0.00 0.09 0.06 -0.04 2.12 2.23 1utuB1 VAL 100 HG13 0.01 -0.01 -0.00 -0.04 0.97 0.92 1utuB1 VAL 100 HG23 0.01 -0.00 -0.03 -0.04 0.95 0.88 1utuB1 PRO 101 HA -0.03 -0.05 0.42 -0.51 4.44 4.28 1utuB1 PRO 101 HB2 -0.02 0.03 0.09 -0.04 2.28 2.34 1utuB1 PRO 101 HB3 -0.03 0.01 0.05 -0.04 2.02 2.01 1utuB1 PRO 101 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 1utuB1 PRO 101 HG3 -0.02 0.00 0.08 -0.04 2.03 2.05 1utuB1 PRO 101 HD2 -0.00 0.11 0.22 -0.04 3.68 3.96 1utuB1 PRO 101 HD3 -0.00 0.15 -0.14 -0.04 3.65 3.62 1utuB1 LEU 102 H -0.08 0.09 0.16 -0.55 8.37 7.99 1utuB1 LEU 102 HA -0.06 0.06 0.38 -0.75 4.35 3.98 1utuB1 LEU 102 HB2 -0.22 -0.06 0.12 -0.04 1.64 1.44 1utuB1 LEU 102 HB3 -0.12 0.13 0.01 -0.04 1.64 1.61 1utuB1 LEU 102 HG -0.21 -0.03 -0.01 -0.04 1.64 1.35 1utuB1 LEU 102 HD13 -0.32 -0.00 -0.22 -0.04 0.93 0.34 1utuB1 LEU 102 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.70 1utuB1 MET 103 H -0.05 -0.05 -0.13 -0.55 8.47 7.69 1utuB1 MET 103 HA -0.03 -0.05 0.19 -0.75 4.52 3.87 1utuB1 MET 103 HB2 -0.02 0.59 0.24 -0.04 2.15 2.91 1utuB1 MET 103 HB3 -0.02 0.05 0.27 -0.04 2.03 2.29 1utuB1 MET 103 HG2 -0.02 -0.07 -0.03 -0.04 2.63 2.47 1utuB1 MET 103 HG3 -0.02 0.02 -0.26 -0.04 2.56 2.26 1utuB1 MET 103 HE3 -0.01 0.02 -0.04 -0.04 2.10 2.03 1utuB1 PRO 104 HA -0.01 0.07 0.41 -0.51 4.44 4.40