============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 23 0.900 14.278 21.572 15.123 -99.200 -91.000 TYR 58 0.840 8.143 10.146 29.809 -99.200 -91.000 PHE 66 1.000 12.607 11.675 21.013 -99.200 -91.000 PHE 78 1.000 18.777 13.744 39.401 -99.200 -91.000 TRP 81 1.040 20.490 8.914 28.115 -99.200 -91.000 TRP6 81 1.020 19.153 10.214 26.681 -99.200 -91.000 TRP 148 1.040 -1.240 24.937 7.055 -99.200 -91.000 TRP6 148 1.020 -1.965 23.543 8.824 -99.200 -91.000 HIS 155 0.900 5.862 20.896 -5.063 -99.200 -91.000 HIS 156 0.900 11.300 22.417 1.951 -99.200 -91.000 TRP 176 1.040 12.116 21.188 5.214 -99.200 -91.000 TRP6 176 1.020 11.363 23.399 5.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2byoA1 SER 20 HA -0.01 0.06 0.09 -0.75 4.49 3.87 2byoA1 SER 20 HB2 -0.01 -0.03 0.15 -0.04 3.95 4.02 2byoA1 SER 20 HB3 -0.01 0.18 0.14 -0.04 3.93 4.20 2byoA1 ASP 21 H -0.02 0.16 0.10 -0.55 8.40 8.09 2byoA1 ASP 21 HA -0.01 0.13 0.53 -0.75 4.63 4.53 2byoA1 ASP 21 HB2 -0.01 0.15 0.18 -0.04 2.71 2.98 2byoA1 ASP 21 HB3 -0.02 -0.06 0.18 -0.04 2.70 2.76 2byoA1 PRO 22 HA -0.01 0.11 0.41 -0.51 4.44 4.44 2byoA1 PRO 22 HB2 -0.01 -0.02 0.06 -0.04 2.28 2.28 2byoA1 PRO 22 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 2byoA1 PRO 22 HG2 -0.01 0.03 0.12 -0.04 2.03 2.13 2byoA1 PRO 22 HG3 -0.01 0.12 0.14 -0.04 2.03 2.24 2byoA1 PRO 22 HD2 -0.01 0.02 0.27 -0.04 3.68 3.92 2byoA1 PRO 22 HD3 -0.01 0.35 0.37 -0.04 3.65 4.32 2byoA1 ALA 23 H -0.01 0.12 -0.20 -0.55 8.40 7.76 2byoA1 ALA 23 HA -0.01 0.13 0.44 -0.75 4.34 4.14 2byoA1 ALA 23 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 2byoA1 LEU 24 H -0.01 0.10 -0.17 -0.55 8.37 7.73 2byoA1 LEU 24 HA -0.02 0.07 0.38 -0.75 4.35 4.03 2byoA1 LEU 24 HB2 -0.02 0.09 0.03 -0.04 1.64 1.70 2byoA1 LEU 24 HB3 -0.03 0.03 -0.05 -0.04 1.64 1.55 2byoA1 LEU 24 HG -0.02 -0.08 0.01 -0.04 1.64 1.52 2byoA1 LEU 24 HD13 -0.03 0.02 -0.18 -0.04 0.93 0.69 2byoA1 LEU 24 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 2byoA1 LEU 25 H -0.02 0.58 -0.19 -0.55 8.37 8.20 2byoA1 LEU 25 HA -0.02 0.06 0.44 -0.75 4.35 4.08 2byoA1 LEU 25 HB2 -0.01 0.12 -0.03 -0.04 1.64 1.68 2byoA1 LEU 25 HB3 -0.02 0.01 -0.14 -0.04 1.64 1.45 2byoA1 LEU 25 HG -0.01 0.01 -0.11 -0.04 1.64 1.48 2byoA1 LEU 25 HD13 -0.01 0.02 -0.15 -0.04 0.93 0.74 2byoA1 LEU 25 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.80 2byoA1 ALA 26 H -0.02 0.45 -0.29 -0.55 8.40 7.99 2byoA1 ALA 26 HA -0.03 0.02 0.41 -0.75 4.34 3.99 2byoA1 ALA 26 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 2byoA1 GLU 27 H -0.02 0.42 -0.19 -0.55 8.60 8.27 2byoA1 GLU 27 HA -0.04 0.03 0.43 -0.75 4.29 3.96 2byoA1 GLU 27 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 2byoA1 GLU 27 HB3 -0.00 0.09 0.11 -0.04 1.99 2.15 2byoA1 GLU 27 HG2 0.03 -0.03 -0.04 -0.04 2.34 2.26 2byoA1 GLU 27 HG3 0.05 0.00 -0.16 -0.04 2.34 2.19 2byoA1 ILE 28 H -0.02 0.48 -0.19 -0.55 8.25 7.97 2byoA1 ILE 28 HA 0.00 0.02 0.49 -0.75 4.18 3.94 2byoA1 ILE 28 HB -0.01 0.11 0.12 -0.04 1.89 2.06 2byoA1 ILE 28 HG12 -0.02 -0.04 -0.02 -0.04 1.49 1.37 2byoA1 ILE 28 HG13 -0.02 0.11 0.05 -0.04 1.21 1.30 2byoA1 ILE 28 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 2byoA1 ILE 28 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 2byoA1 ARG 29 H -0.03 0.61 -0.13 -0.55 8.46 8.36 2byoA1 ARG 29 HA -0.02 -0.00 0.48 -0.75 4.34 4.04 2byoA1 ARG 29 HB2 -0.04 0.12 0.18 -0.04 1.90 2.12 2byoA1 ARG 29 HB3 -0.04 -0.04 -0.01 -0.04 1.80 1.67 2byoA1 ARG 29 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.62 2byoA1 ARG 29 HG3 -0.02 0.06 0.03 -0.04 1.67 1.70 2byoA1 ARG 29 HD2 -0.02 -0.00 -0.08 -0.04 3.22 3.08 2byoA1 ARG 29 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2byoA1 GLN 30 H -0.10 0.52 -0.19 -0.55 8.47 8.15 2byoA1 GLN 30 HA -0.17 0.00 0.51 -0.75 4.36 3.95 2byoA1 GLN 30 HB2 -0.31 0.20 0.17 -0.04 2.15 2.17 2byoA1 GLN 30 HB3 -0.94 -0.04 0.00 -0.04 2.02 1.00 2byoA1 GLN 30 HG2 -0.19 0.11 0.06 -0.04 2.40 2.34 2byoA1 GLN 30 HG3 -0.34 -0.07 -0.01 -0.04 2.39 1.94 2byoA1 GLN 30 HE21 -0.11 -0.02 -0.02 -0.04 6.97 6.78 2byoA1 GLN 30 HE22 -0.12 -0.01 -0.03 -0.04 7.69 7.49 2byoA1 SER 31 H -0.02 0.37 -0.18 -0.55 8.46 8.08 2byoA1 SER 31 HA 0.05 0.30 0.61 -0.75 4.49 4.70 2byoA1 SER 31 HB2 0.09 -0.10 -0.00 -0.04 3.95 3.89 2byoA1 SER 31 HB3 0.08 -0.04 0.07 -0.04 3.93 3.99 2byoA1 LEU 32 H 0.01 0.53 -0.07 -0.55 8.37 8.29 2byoA1 LEU 32 HA 0.05 0.03 0.49 -0.75 4.35 4.16 2byoA1 LEU 32 HB2 0.01 0.06 0.13 -0.04 1.64 1.80 2byoA1 LEU 32 HB3 0.02 -0.06 -0.05 -0.04 1.64 1.51 2byoA1 LEU 32 HG 0.02 0.18 -0.00 -0.04 1.64 1.80 2byoA1 LEU 32 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 2byoA1 LEU 32 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 2byoA1 ASP 33 H -0.01 0.67 -0.09 -0.55 8.40 8.42 2byoA1 ASP 33 HA 0.01 0.01 0.51 -0.75 4.63 4.40 2byoA1 ASP 33 HB2 -0.04 0.12 0.16 -0.04 2.71 2.90 2byoA1 ASP 33 HB3 -0.02 -0.04 -0.00 -0.04 2.70 2.60 2byoA1 ALA 34 H 0.01 0.52 -0.19 -0.55 8.40 8.19 2byoA1 ALA 34 HA 0.03 0.01 0.44 -0.75 4.34 4.06 2byoA1 ALA 34 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 2byoA1 THR 35 H 0.08 0.53 -0.21 -0.55 8.28 8.12 2byoA1 THR 35 HA 0.15 -0.04 0.38 -0.75 4.39 4.13 2byoA1 THR 35 HB 0.08 0.12 0.17 -0.04 4.32 4.65 2byoA1 THR 35 HG23 0.10 -0.02 -0.09 -0.04 1.22 1.17 2byoA1 LYS 36 H 0.05 0.57 -0.12 -0.55 8.42 8.36 2byoA1 LYS 36 HA 0.05 0.00 0.44 -0.75 4.32 4.06 2byoA1 LYS 36 HB2 0.03 0.09 0.17 -0.04 1.87 2.12 2byoA1 LYS 36 HB3 0.03 -0.04 -0.01 -0.04 1.79 1.73 2byoA1 LYS 36 HG2 0.03 -0.06 0.06 -0.04 1.46 1.45 2byoA1 LYS 36 HG3 0.03 0.10 0.03 -0.04 1.46 1.59 2byoA1 LYS 36 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 2byoA1 LYS 36 HD3 0.02 0.00 0.01 -0.04 1.68 1.66 2byoA1 LYS 36 HE2 0.02 -0.01 0.04 -0.04 2.99 2.99 2byoA1 LYS 36 HE3 0.02 -0.09 -0.03 -0.04 2.99 2.84 2byoA1 GLY 37 H 0.05 0.39 -0.40 -0.55 8.43 7.93 2byoA1 GLY 37 HA2 0.04 0.02 0.47 -0.51 4.01 4.03 2byoA1 GLY 37 HA3 0.04 -0.04 0.29 -0.51 4.01 3.79 2byoA1 LEU 38 H 0.09 0.36 -0.39 -0.55 8.37 7.88 2byoA1 LEU 38 HA 0.11 -0.06 0.48 -0.75 4.35 4.13 2byoA1 LEU 38 HB2 0.11 0.15 0.04 -0.04 1.64 1.90 2byoA1 LEU 38 HB3 0.13 -0.09 -0.03 -0.04 1.64 1.61 2byoA1 LEU 38 HG 0.18 0.27 0.10 -0.04 1.64 2.15 2byoA1 LEU 38 HD13 0.29 -0.01 0.00 -0.04 0.93 1.17 2byoA1 LEU 38 HD23 0.29 -0.04 0.04 -0.04 0.89 1.14 2byoA1 THR 39 H 0.08 0.07 0.27 -0.55 8.28 8.16 2byoA1 THR 39 HA 0.04 0.14 0.78 -0.75 4.39 4.60 2byoA1 THR 39 HB 0.05 -0.03 0.14 -0.04 4.32 4.44 2byoA1 THR 39 HG23 0.03 -0.01 0.05 -0.04 1.22 1.25 2byoA1 SER 40 H 0.07 0.09 0.23 -0.55 8.46 8.31 2byoA1 SER 40 HA 0.03 0.26 0.69 -0.75 4.49 4.71 2byoA1 SER 40 HB2 0.01 0.10 0.16 -0.04 3.95 4.18 2byoA1 SER 40 HB3 0.02 0.01 -0.09 -0.04 3.93 3.84 2byoA1 VAL 41 H -0.01 0.59 0.38 -0.55 8.24 8.64 2byoA1 VAL 41 HA -0.14 0.10 0.51 -0.75 4.13 3.85 2byoA1 VAL 41 HB 0.03 0.03 -0.21 -0.04 2.12 1.93 2byoA1 VAL 41 HG13 -0.01 -0.00 -0.20 -0.04 0.97 0.71 2byoA1 VAL 41 HG23 -0.32 0.04 0.05 -0.04 0.95 0.67 2byoA1 HIS 42 H -0.23 0.71 0.32 -0.55 8.41 8.67 2byoA1 HIS 42 HA -0.11 0.24 1.04 -0.75 4.63 5.04 2byoA1 HIS 42 HB2 -0.15 0.00 0.02 -0.04 3.26 3.09 2byoA1 HIS 42 HB3 -0.26 -0.10 -0.02 -0.04 3.20 2.78 2byoA1 HIS 42 HD2 -0.15 -0.03 -0.32 -0.04 6.97 6.43 2byoA1 HIS 42 HE1 -0.05 -0.00 -0.15 -0.04 7.75 7.50 2byoA1 VAL 43 H -0.46 0.77 0.34 -0.55 8.24 8.35 2byoA1 VAL 43 HA -0.14 0.33 1.03 -0.75 4.13 4.59 2byoA1 VAL 43 HB -0.16 -0.01 0.04 -0.04 2.12 1.95 2byoA1 VAL 43 HG13 -0.08 -0.02 -0.27 -0.04 0.97 0.56 2byoA1 VAL 43 HG23 -0.07 0.00 -0.23 -0.04 0.95 0.61 2byoA1 ALA 44 H -0.08 0.73 0.33 -0.55 8.40 8.84 2byoA1 ALA 44 HA -0.11 0.31 1.15 -0.75 4.34 4.94 2byoA1 ALA 44 HB3 -0.01 -0.02 0.12 -0.04 1.41 1.46 2byoA1 VAL 45 H -0.10 0.67 0.34 -0.55 8.24 8.60 2byoA1 VAL 45 HA -0.04 0.38 1.16 -0.75 4.13 4.88 2byoA1 VAL 45 HB -0.09 -0.14 0.07 -0.04 2.12 1.92 2byoA1 VAL 45 HG13 -0.03 0.01 -0.19 -0.04 0.97 0.72 2byoA1 VAL 45 HG23 -0.08 0.00 -0.15 -0.04 0.95 0.68 2byoA1 ARG 46 H -0.02 0.64 0.41 -0.55 8.46 8.94 2byoA1 ARG 46 HA -0.02 0.16 0.93 -0.75 4.34 4.65 2byoA1 ARG 46 HB2 -0.02 -0.04 0.03 -0.04 1.90 1.82 2byoA1 ARG 46 HB3 -0.02 0.03 0.09 -0.04 1.80 1.86 2byoA1 ARG 46 HG2 -0.03 -0.03 -0.43 -0.04 1.67 1.14 2byoA1 ARG 46 HG3 -0.03 -0.03 -0.08 -0.04 1.67 1.48 2byoA1 ARG 46 HD2 -0.02 -0.01 0.05 -0.04 3.22 3.20 2byoA1 ARG 46 HD3 -0.03 0.11 0.16 -0.04 3.22 3.43 2byoA1 THR 47 H -0.01 0.30 0.32 -0.55 8.28 8.34 2byoA1 THR 47 HA 0.01 0.20 0.94 -0.75 4.39 4.78 2byoA1 THR 47 HB 0.00 0.06 0.14 -0.04 4.32 4.48 2byoA1 THR 47 HG23 0.00 -0.03 -0.10 -0.04 1.22 1.05 2byoA1 THR 48 H 0.01 0.31 0.28 -0.55 8.28 8.33 2byoA1 THR 48 HA 0.00 0.19 0.75 -0.75 4.39 4.58 2byoA1 THR 48 HB 0.01 -0.02 0.12 -0.04 4.32 4.38 2byoA1 THR 48 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 2byoA1 GLY 49 H 0.00 0.11 0.15 -0.55 8.43 8.14 2byoA1 GLY 49 HA2 0.00 0.02 0.38 -0.51 4.01 3.90 2byoA1 GLY 49 HA3 0.01 0.18 0.61 -0.51 4.01 4.29 2byoA1 LYS 50 H 0.00 0.57 0.17 -0.55 8.42 8.61 2byoA1 LYS 50 HA -0.00 0.14 0.86 -0.75 4.32 4.57 2byoA1 LYS 50 HB2 0.00 0.03 0.11 -0.04 1.87 1.97 2byoA1 LYS 50 HB3 -0.00 -0.03 -0.06 -0.04 1.79 1.66 2byoA1 LYS 50 HG2 -0.01 0.06 -0.10 -0.04 1.46 1.37 2byoA1 LYS 50 HG3 -0.00 -0.05 -0.29 -0.04 1.46 1.08 2byoA1 LYS 50 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 2byoA1 LYS 50 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.58 2byoA1 LYS 50 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.89 2byoA1 LYS 50 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 2byoA1 VAL 51 H 0.00 0.31 0.01 -0.55 8.24 8.01 2byoA1 VAL 51 HA 0.01 0.08 0.78 -0.75 4.13 4.25 2byoA1 VAL 51 HB 0.01 0.07 0.08 -0.04 2.12 2.24 2byoA1 VAL 51 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 2byoA1 VAL 51 HG23 0.01 0.05 -0.25 -0.04 0.95 0.72 2byoA1 ASP 52 H 0.01 0.19 0.05 -0.55 8.40 8.10 2byoA1 ASP 52 HA 0.01 0.19 0.75 -0.75 4.63 4.82 2byoA1 ASP 52 HB2 0.01 0.02 0.01 -0.04 2.71 2.70 2byoA1 ASP 52 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 2byoA1 SER 53 H 0.02 0.09 -0.11 -0.55 8.46 7.91 2byoA1 SER 53 HA 0.03 0.17 0.57 -0.75 4.49 4.51 2byoA1 SER 53 HB2 0.02 0.28 0.33 -0.04 3.95 4.54 2byoA1 SER 53 HB3 0.02 -0.16 0.12 -0.04 3.93 3.86 2byoA1 LEU 54 H 0.03 0.07 -0.34 -0.55 8.37 7.58 2byoA1 LEU 54 HA 0.05 0.32 0.87 -0.75 4.35 4.83 2byoA1 LEU 54 HB2 0.03 0.26 0.10 -0.04 1.64 1.99 2byoA1 LEU 54 HB3 0.03 -0.01 0.11 -0.04 1.64 1.73 2byoA1 LEU 54 HG 0.02 -0.15 -0.19 -0.04 1.64 1.28 2byoA1 LEU 54 HD13 0.00 0.02 -0.13 -0.04 0.93 0.78 2byoA1 LEU 54 HD23 0.02 0.06 -0.14 -0.04 0.89 0.80 2byoA1 LEU 55 H 0.06 0.23 -0.37 -0.55 8.37 7.73 2byoA1 LEU 55 HA 0.09 0.08 0.25 -0.75 4.35 4.01 2byoA1 LEU 55 HB2 0.13 0.12 -0.05 -0.04 1.64 1.80 2byoA1 LEU 55 HB3 0.11 0.03 0.13 -0.04 1.64 1.87 2byoA1 LEU 55 HG 0.07 -0.02 -0.37 -0.04 1.64 1.28 2byoA1 LEU 55 HD13 0.08 -0.00 -0.25 -0.04 0.93 0.72 2byoA1 LEU 55 HD23 0.06 0.03 -0.02 -0.04 0.89 0.92 2byoA1 GLY 56 H 0.07 0.03 -0.40 -0.55 8.43 7.58 2byoA1 GLY 56 HA2 0.00 0.00 0.26 -0.51 4.01 3.76 2byoA1 GLY 56 HA3 0.04 0.12 0.61 -0.51 4.01 4.28 2byoA1 ILE 57 H 0.13 0.45 -0.37 -0.55 8.25 7.91 2byoA1 ILE 57 HA 0.13 0.24 0.94 -0.75 4.18 4.73 2byoA1 ILE 57 HB 0.07 0.12 0.08 -0.04 1.89 2.12 2byoA1 ILE 57 HG12 0.22 -0.03 -0.10 -0.04 1.49 1.54 2byoA1 ILE 57 HG13 0.25 0.03 -0.14 -0.04 1.21 1.31 2byoA1 ILE 57 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 2byoA1 ILE 57 HD13 0.17 -0.00 -0.11 -0.04 0.88 0.90 2byoA1 THR 58 H 0.02 0.45 0.35 -0.55 8.28 8.55 2byoA1 THR 58 HA 0.00 0.18 0.82 -0.75 4.39 4.64 2byoA1 THR 58 HB -0.01 -0.01 0.09 -0.04 4.32 4.36 2byoA1 THR 58 HG23 -0.01 0.02 -0.19 -0.04 1.22 1.00 2byoA1 SER 59 H -0.01 0.21 0.32 -0.55 8.46 8.43 2byoA1 SER 59 HA -0.04 0.31 0.50 -0.75 4.49 4.51 2byoA1 SER 59 HB2 -0.02 0.07 0.01 -0.04 3.95 3.97 2byoA1 SER 59 HB3 -0.01 -0.16 0.08 -0.04 3.93 3.79 2byoA1 ALA 60 H -0.08 0.69 0.40 -0.55 8.40 8.87 2byoA1 ALA 60 HA -0.11 0.14 0.59 -0.75 4.34 4.20 2byoA1 ALA 60 HB3 -0.29 0.02 0.03 -0.04 1.41 1.12 2byoA1 ASP 61 H -0.09 0.62 0.34 -0.55 8.40 8.71 2byoA1 ASP 61 HA -0.18 0.30 0.90 -0.75 4.63 4.90 2byoA1 ASP 61 HB2 0.01 -0.06 0.20 -0.04 2.71 2.82 2byoA1 ASP 61 HB3 0.11 0.01 0.05 -0.04 2.70 2.83 2byoA1 VAL 62 H -0.50 0.72 0.32 -0.55 8.24 8.24 2byoA1 VAL 62 HA -0.08 0.15 0.97 -0.75 4.13 4.42 2byoA1 VAL 62 HB -0.19 -0.00 -0.03 -0.04 2.12 1.86 2byoA1 VAL 62 HG13 0.10 0.02 -0.33 -0.04 0.97 0.72 2byoA1 VAL 62 HG23 -0.36 -0.03 -0.35 -0.04 0.95 0.17 2byoA1 ASP 63 H -0.01 0.67 0.45 -0.55 8.40 8.97 2byoA1 ASP 63 HA -0.04 0.15 1.03 -0.75 4.63 5.02 2byoA1 ASP 63 HB2 0.03 0.09 0.28 -0.04 2.71 3.07 2byoA1 ASP 63 HB3 0.03 -0.01 0.02 -0.04 2.70 2.69 2byoA1 VAL 64 H -0.02 0.65 0.40 -0.55 8.24 8.72 2byoA1 VAL 64 HA 0.01 0.26 1.13 -0.75 4.13 4.77 2byoA1 VAL 64 HB -0.01 -0.03 0.07 -0.04 2.12 2.10 2byoA1 VAL 64 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.69 2byoA1 VAL 64 HG23 -0.02 -0.00 -0.26 -0.04 0.95 0.62 2byoA1 ARG 65 H 0.01 0.74 0.35 -0.55 8.46 9.00 2byoA1 ARG 65 HA 0.01 0.21 0.99 -0.75 4.34 4.80 2byoA1 ARG 65 HB2 0.01 -0.09 0.03 -0.04 1.90 1.80 2byoA1 ARG 65 HB3 0.00 0.03 0.10 -0.04 1.80 1.89 2byoA1 ARG 65 HG2 0.01 -0.07 -0.21 -0.04 1.67 1.36 2byoA1 ARG 65 HG3 0.01 0.02 0.09 -0.04 1.67 1.75 2byoA1 ARG 65 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 2byoA1 ARG 65 HD3 0.00 -0.10 -0.03 -0.04 3.22 3.05 2byoA1 ALA 66 H 0.02 0.55 0.13 -0.55 8.40 8.56 2byoA1 ALA 66 HA 0.02 0.01 0.17 -0.75 4.34 3.78 2byoA1 ALA 66 HB3 0.03 -0.00 0.00 -0.04 1.41 1.40 2byoA1 ASN 67 H 0.01 0.18 -0.10 -0.55 8.53 8.08 2byoA1 ASN 67 HA 0.01 -0.04 0.69 -0.75 4.76 4.66 2byoA1 ASN 67 HB2 0.01 0.01 -0.08 -0.04 2.88 2.79 2byoA1 ASN 67 HB3 0.01 -0.01 -0.03 -0.04 2.79 2.72 2byoA1 ASN 67 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 2byoA1 ASN 67 HD22 0.02 0.03 -0.19 -0.04 7.74 7.56 2byoA1 PRO 68 HA -0.00 0.03 0.38 -0.51 4.44 4.34 2byoA1 PRO 68 HB2 -0.01 0.06 -0.07 -0.04 2.28 2.22 2byoA1 PRO 68 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 2byoA1 PRO 68 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.05 2byoA1 PRO 68 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 2byoA1 PRO 68 HD2 -0.01 0.06 0.27 -0.04 3.68 3.97 2byoA1 PRO 68 HD3 -0.00 0.12 0.20 -0.04 3.65 3.93 2byoA1 LEU 69 H -0.00 0.04 0.12 -0.55 8.37 7.98 2byoA1 LEU 69 HA 0.01 0.31 0.37 -0.75 4.35 4.28 2byoA1 LEU 69 HB2 0.01 0.07 0.18 -0.04 1.64 1.85 2byoA1 LEU 69 HB3 -0.00 -0.11 0.12 -0.04 1.64 1.61 2byoA1 LEU 69 HG 0.01 -0.02 -0.28 -0.04 1.64 1.31 2byoA1 LEU 69 HD13 0.02 0.04 -0.01 -0.04 0.93 0.94 2byoA1 LEU 69 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 2byoA1 ALA 70 H 0.00 0.62 0.39 -0.55 8.40 8.86 2byoA1 ALA 70 HA -0.03 0.16 0.66 -0.75 4.34 4.38 2byoA1 ALA 70 HB3 -0.03 -0.01 0.00 -0.04 1.41 1.34 2byoA1 ALA 71 H -0.03 0.60 0.45 -0.55 8.40 8.86 2byoA1 ALA 71 HA 0.03 0.34 1.04 -0.75 4.34 5.00 2byoA1 ALA 71 HB3 0.13 -0.02 -0.08 -0.04 1.41 1.40 2byoA1 LYS 72 H 0.06 0.62 0.39 -0.55 8.42 8.94 2byoA1 LYS 72 HA 0.09 0.25 0.94 -0.75 4.32 4.85 2byoA1 LYS 72 HB2 0.01 0.06 0.04 -0.04 1.87 1.93 2byoA1 LYS 72 HB3 0.04 -0.02 0.21 -0.04 1.79 1.98 2byoA1 LYS 72 HG2 0.08 -0.01 0.03 -0.04 1.46 1.52 2byoA1 LYS 72 HG3 0.06 0.02 0.17 -0.04 1.46 1.68 2byoA1 LYS 72 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.54 2byoA1 LYS 72 HD3 0.03 0.16 0.09 -0.04 1.68 1.92 2byoA1 LYS 72 HE2 0.07 -0.01 0.01 -0.04 2.99 3.01 2byoA1 LYS 72 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.00 2byoA1 GLY 73 H 0.23 0.71 0.41 -0.55 8.43 9.24 2byoA1 GLY 73 HA2 0.09 0.01 0.47 -0.51 4.01 4.07 2byoA1 GLY 73 HA3 0.07 0.14 0.86 -0.51 4.01 4.57 2byoA1 VAL 74 H 0.02 0.66 0.45 -0.55 8.24 8.82 2byoA1 VAL 74 HA 0.10 0.26 0.89 -0.75 4.13 4.63 2byoA1 VAL 74 HB 0.05 0.01 -0.15 -0.04 2.12 1.99 2byoA1 VAL 74 HG13 0.02 0.00 0.02 -0.04 0.97 0.96 2byoA1 VAL 74 HG23 0.03 0.02 -0.15 -0.04 0.95 0.80 2byoA1 CYS 75 H 0.06 0.57 0.31 -0.55 8.50 8.88 2byoA1 CYS 75 HA -0.04 0.09 0.75 -0.75 4.58 4.63 2byoA1 CYS 75 HB2 -0.03 0.14 0.23 -0.04 2.97 3.26 2byoA1 CYS 75 HB3 -0.12 -0.03 -0.17 -0.04 2.97 2.61 2byoA1 THR 76 H 0.01 0.57 0.34 -0.55 8.28 8.65 2byoA1 THR 76 HA 0.05 0.37 0.94 -0.75 4.39 4.99 2byoA1 THR 76 HB 0.01 -0.13 0.19 -0.04 4.32 4.34 2byoA1 THR 76 HG23 0.00 -0.00 -0.31 -0.04 1.22 0.87 2byoA1 TYR 77 H 0.13 0.74 0.19 -0.55 8.29 8.79 2byoA1 TYR 77 HA 0.02 0.25 0.90 -0.75 4.56 4.98 2byoA1 TYR 77 HB2 0.06 0.01 -0.17 -0.04 3.06 2.92 2byoA1 TYR 77 HB3 0.03 0.04 0.04 -0.04 2.98 3.05 2byoA1 TYR 77 HD2 0.04 -0.01 -0.19 -0.04 7.15 6.94 2byoA1 TYR 77 HE2 0.03 0.12 -0.01 -0.04 6.85 6.94 2byoA1 ASN 78 H -0.36 0.61 0.23 -0.55 8.53 8.47 2byoA1 ASN 78 HA -0.24 0.05 0.35 -0.75 4.76 4.16 2byoA1 ASN 78 HB2 -0.56 0.10 -0.10 -0.04 2.88 2.27 2byoA1 ASN 78 HB3 -0.24 -0.01 0.24 -0.04 2.79 2.74 2byoA1 ASN 78 HD21 -0.20 0.02 -0.00 -0.04 7.03 6.80 2byoA1 ASN 78 HD22 -0.24 -0.01 -0.01 -0.04 7.74 7.45 2byoA1 ASP 79 H -0.08 0.08 -0.36 -0.55 8.40 7.50 2byoA1 ASP 79 HA -0.03 -0.03 0.15 -0.75 4.63 3.97 2byoA1 ASP 79 HB2 -0.04 0.27 0.02 -0.04 2.71 2.91 2byoA1 ASP 79 HB3 -0.02 -0.03 0.15 -0.04 2.70 2.76 2byoA1 GLU 80 H -0.02 0.57 -0.55 -0.55 8.60 8.06 2byoA1 GLU 80 HA 0.01 0.07 0.82 -0.75 4.29 4.44 2byoA1 GLU 80 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 2byoA1 GLU 80 HB3 0.09 0.09 0.21 -0.04 1.99 2.34 2byoA1 GLU 80 HG2 0.06 -0.05 0.02 -0.04 2.34 2.33 2byoA1 GLU 80 HG3 0.04 0.21 -0.18 -0.04 2.34 2.37 2byoA1 GLN 81 H 0.01 0.16 0.15 -0.55 8.47 8.24 2byoA1 GLN 81 HA 0.02 0.08 0.77 -0.75 4.36 4.47 2byoA1 GLN 81 HB2 0.00 0.02 0.09 -0.04 2.15 2.23 2byoA1 GLN 81 HB3 0.00 -0.03 0.10 -0.04 2.02 2.05 2byoA1 GLN 81 HG2 0.00 -0.04 -0.06 -0.04 2.40 2.27 2byoA1 GLN 81 HG3 0.00 0.09 -0.03 -0.04 2.39 2.41 2byoA1 GLN 81 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.92 2byoA1 GLN 81 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 2byoA1 GLY 82 H 0.01 0.10 0.13 -0.55 8.43 8.12 2byoA1 GLY 82 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 2byoA1 GLY 82 HA3 -0.00 0.03 0.32 -0.51 4.01 3.85 2byoA1 VAL 83 H 0.03 0.48 -0.00 -0.55 8.24 8.20 2byoA1 VAL 83 HA -0.03 0.20 0.69 -0.75 4.13 4.24 2byoA1 VAL 83 HB 0.09 -0.05 0.08 -0.04 2.12 2.20 2byoA1 VAL 83 HG13 -0.01 0.08 -0.10 -0.04 0.97 0.91 2byoA1 VAL 83 HG23 0.08 0.00 -0.10 -0.04 0.95 0.89 2byoA1 PRO 84 HA 0.11 0.18 0.71 -0.51 4.44 4.93 2byoA1 PRO 84 HB2 -0.25 -0.08 0.04 -0.04 2.28 1.95 2byoA1 PRO 84 HB3 0.11 0.04 0.15 -0.04 2.02 2.28 2byoA1 PRO 84 HG2 -0.26 0.00 0.12 -0.04 2.03 1.86 2byoA1 PRO 84 HG3 -0.06 0.04 0.15 -0.04 2.03 2.12 2byoA1 PRO 84 HD2 -0.23 0.26 0.39 -0.04 3.68 4.06 2byoA1 PRO 84 HD3 -0.09 0.33 0.47 -0.04 3.65 4.31 2byoA1 PHE 85 H 0.31 0.65 0.38 -0.55 8.34 9.13 2byoA1 PHE 85 HA 0.20 0.27 0.96 -0.75 4.62 5.30 2byoA1 PHE 85 HB2 0.05 0.03 -0.25 -0.04 3.15 2.94 2byoA1 PHE 85 HB3 0.05 -0.11 -0.34 -0.04 3.06 2.62 2byoA1 PHE 85 HD2 0.02 -0.07 -0.33 -0.04 7.28 6.87 2byoA1 PHE 85 HE2 0.00 -0.03 -0.23 -0.04 7.38 7.08 2byoA1 PHE 85 HZ 0.00 -0.01 -0.19 -0.04 7.32 7.09 2byoA1 ARG 86 H -0.51 0.66 0.33 -0.55 8.46 8.39 2byoA1 ARG 86 HA -0.19 0.18 0.57 -0.75 4.34 4.14 2byoA1 ARG 86 HB2 -0.25 0.15 0.17 -0.04 1.90 1.93 2byoA1 ARG 86 HB3 -0.19 -0.01 -0.05 -0.04 1.80 1.51 2byoA1 ARG 86 HG2 -0.51 -0.04 -0.09 -0.04 1.67 1.00 2byoA1 ARG 86 HG3 -0.44 -0.04 -0.22 -0.04 1.67 0.93 2byoA1 ARG 86 HD2 -0.61 0.04 -0.08 -0.04 3.22 2.53 2byoA1 ARG 86 HD3 -1.49 -0.01 -0.14 -0.04 3.22 1.55 2byoA1 VAL 87 H -0.15 0.67 0.34 -0.55 8.24 8.54 2byoA1 VAL 87 HA -0.21 0.34 0.83 -0.75 4.13 4.35 2byoA1 VAL 87 HB -0.02 -0.11 0.12 -0.04 2.12 2.07 2byoA1 VAL 87 HG13 -0.04 0.02 -0.27 -0.04 0.97 0.65 2byoA1 VAL 87 HG23 -0.02 -0.02 -0.13 -0.04 0.95 0.74 2byoA1 GLN 88 H -0.16 0.53 0.12 -0.55 8.47 8.42 2byoA1 GLN 88 HA -0.10 0.18 0.88 -0.75 4.36 4.56 2byoA1 GLN 88 HB2 -0.20 -0.05 0.08 -0.04 2.15 1.94 2byoA1 GLN 88 HB3 -0.14 -0.04 0.01 -0.04 2.02 1.82 2byoA1 GLN 88 HG2 -0.15 0.14 0.07 -0.04 2.40 2.42 2byoA1 GLN 88 HG3 -0.24 -0.04 -0.28 -0.04 2.39 1.79 2byoA1 GLN 88 HE21 -0.22 -0.07 -0.01 -0.04 6.97 6.63 2byoA1 GLN 88 HE22 -0.18 0.19 0.04 -0.04 7.69 7.71 2byoA1 GLY 89 H -0.06 0.23 0.12 -0.55 8.43 8.17 2byoA1 GLY 89 HA2 -0.04 0.08 0.36 -0.51 4.01 3.90 2byoA1 GLY 89 HA3 -0.05 -0.04 0.54 -0.51 4.01 3.95 2byoA1 ASP 90 H -0.04 0.11 0.28 -0.55 8.40 8.20 2byoA1 ASP 90 HA -0.03 0.13 0.63 -0.75 4.63 4.62 2byoA1 ASP 90 HB2 -0.02 0.04 0.14 -0.04 2.71 2.83 2byoA1 ASP 90 HB3 -0.03 0.06 0.14 -0.04 2.70 2.84 2byoA1 ASN 91 H -0.07 0.52 -0.01 -0.55 8.53 8.42 2byoA1 ASN 91 HA -0.05 0.14 0.62 -0.75 4.76 4.72 2byoA1 ASN 91 HB2 -0.11 0.07 0.14 -0.04 2.88 2.94 2byoA1 ASN 91 HB3 -0.08 0.03 -0.05 -0.04 2.79 2.65 2byoA1 ASN 91 HD21 -0.05 -0.02 0.02 -0.04 7.03 6.94 2byoA1 ASN 91 HD22 -0.08 0.05 0.03 -0.04 7.74 7.70 2byoA1 ILE 92 H -0.05 0.68 0.40 -0.55 8.25 8.72 2byoA1 ILE 92 HA -0.21 0.27 0.97 -0.75 4.18 4.47 2byoA1 ILE 92 HB -0.01 -0.12 0.12 -0.04 1.89 1.83 2byoA1 ILE 92 HG12 0.01 0.06 -0.08 -0.04 1.49 1.44 2byoA1 ILE 92 HG13 -0.02 -0.05 -0.26 -0.04 1.21 0.84 2byoA1 ILE 92 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 2byoA1 ILE 92 HD13 0.05 -0.01 -0.22 -0.04 0.88 0.65 2byoA1 SER 93 H -0.35 0.75 0.36 -0.55 8.46 8.67 2byoA1 SER 93 HA -0.02 0.13 1.16 -0.75 4.49 5.00 2byoA1 SER 93 HB2 -0.18 -0.02 -0.06 -0.04 3.95 3.65 2byoA1 SER 93 HB3 0.22 0.04 -0.09 -0.04 3.93 4.07 2byoA1 VAL 94 H 0.08 0.62 0.41 -0.55 8.24 8.81 2byoA1 VAL 94 HA 0.17 0.34 0.90 -0.75 4.13 4.78 2byoA1 VAL 94 HB -0.13 0.07 0.00 -0.04 2.12 2.02 2byoA1 VAL 94 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.76 2byoA1 VAL 94 HG23 -0.46 -0.02 -0.08 -0.04 0.95 0.34 2byoA1 LYS 95 H -0.42 0.56 0.18 -0.55 8.42 8.19 2byoA1 LYS 95 HA -0.77 0.17 0.82 -0.75 4.32 3.79 2byoA1 LYS 95 HB2 -3.01 -0.06 -0.10 -0.04 1.87 -1.33 2byoA1 LYS 95 HB3 -0.82 0.02 0.14 -0.04 1.79 1.08 2byoA1 LYS 95 HG2 -0.58 0.12 -0.43 -0.04 1.46 0.53 2byoA1 LYS 95 HG3 -1.30 -0.09 -0.46 -0.04 1.46 -0.43 2byoA1 LYS 95 HD2 -0.68 -0.05 -0.11 -0.04 1.69 0.81 2byoA1 LYS 95 HD3 -0.42 0.01 -0.05 -0.04 1.68 1.18 2byoA1 LYS 95 HE2 -0.26 0.15 -0.04 -0.04 2.99 2.79 2byoA1 LYS 95 HE3 -0.26 -0.00 -0.20 -0.04 2.99 2.48 2byoA1 LEU 96 H -0.22 0.76 0.23 -0.55 8.37 8.59 2byoA1 LEU 96 HA -0.06 0.14 0.92 -0.75 4.35 4.59 2byoA1 LEU 96 HB2 -0.01 0.02 0.14 -0.04 1.64 1.74 2byoA1 LEU 96 HB3 0.04 -0.03 0.02 -0.04 1.64 1.63 2byoA1 LEU 96 HG -0.08 -0.03 -0.34 -0.04 1.64 1.15 2byoA1 LEU 96 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.94 2byoA1 LEU 96 HD23 0.10 0.04 -0.02 -0.04 0.89 0.97 2byoA1 PHE 97 H 0.02 0.19 0.10 -0.55 8.34 8.10 2byoA1 PHE 97 HA -0.07 0.05 0.33 -0.75 4.62 4.18 2byoA1 PHE 97 HB2 -0.05 0.00 -0.08 -0.04 3.15 2.98 2byoA1 PHE 97 HB3 -0.06 -0.02 0.35 -0.04 3.06 3.29 2byoA1 PHE 97 HD2 -0.03 -0.05 0.08 -0.04 7.28 7.24 2byoA1 PHE 97 HE2 -0.02 0.00 0.02 -0.04 7.38 7.34 2byoA1 PHE 97 HZ -0.02 -0.00 0.01 -0.04 7.32 7.27 2byoA1 ASP 98 H 0.31 0.12 0.18 -0.55 8.40 8.46 2byoA1 ASP 98 HA -0.14 0.21 0.79 -0.75 4.63 4.73 2byoA1 ASP 98 HB2 0.00 0.00 0.18 -0.04 2.71 2.85 2byoA1 ASP 98 HB3 -0.03 -0.02 0.06 -0.04 2.70 2.66 2byoA1 ASP 99 H -0.08 0.50 -0.40 -0.55 8.40 7.88 2byoA1 ASP 99 HA 0.01 0.14 0.88 -0.75 4.63 4.90 2byoA1 ASP 99 HB2 0.01 0.07 0.11 -0.04 2.71 2.86 2byoA1 ASP 99 HB3 0.03 0.06 -0.03 -0.04 2.70 2.72 2byoA1 TRP 100 H 0.21 0.13 0.16 -0.55 7.97 7.92 2byoA1 TRP 100 HA -0.04 0.24 0.80 -0.75 4.62 4.87 2byoA1 TRP 100 HB2 -0.03 -0.04 0.10 -0.04 3.23 3.22 2byoA1 TRP 100 HB3 -0.05 0.01 -0.10 -0.04 3.23 3.04 2byoA1 TRP 100 HD1 -0.02 0.01 -0.02 -0.04 7.22 7.15 2byoA1 TRP 100 HE1 -0.03 0.01 -0.09 -0.04 10.20 10.05 2byoA1 TRP 100 HE3 -0.09 0.05 -0.41 -0.04 7.59 7.10 2byoA1 TRP 100 HZ2 -0.03 0.00 -0.11 -0.04 7.44 7.26 2byoA1 TRP 100 HZ3 -0.12 0.09 -0.48 -0.04 7.13 6.58 2byoA1 TRP 100 HH2 -0.04 -0.00 -0.34 -0.04 7.19 6.77 2byoA1 SER 101 H 0.12 0.78 0.42 -0.55 8.46 9.23 2byoA1 SER 101 HA 0.08 0.11 0.70 -0.75 4.49 4.63 2byoA1 SER 101 HB2 0.02 0.02 0.05 -0.04 3.95 4.01 2byoA1 SER 101 HB3 0.03 0.02 -0.05 -0.04 3.93 3.89 2byoA1 ASN 102 H 0.03 0.15 0.13 -0.55 8.53 8.29 2byoA1 ASN 102 HA -0.01 0.17 0.85 -0.75 4.76 5.02 2byoA1 ASN 102 HB2 0.00 -0.02 0.15 -0.04 2.88 2.98 2byoA1 ASN 102 HB3 -0.01 0.04 0.04 -0.04 2.79 2.81 2byoA1 ASN 102 HD21 -0.02 -0.00 -0.03 -0.04 7.03 6.94 2byoA1 ASN 102 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 2byoA1 LEU 103 H -0.02 0.52 0.42 -0.55 8.37 8.74 2byoA1 LEU 103 HA 0.02 0.11 0.74 -0.75 4.35 4.46 2byoA1 LEU 103 HB2 0.02 -0.00 -0.01 -0.04 1.64 1.61 2byoA1 LEU 103 HB3 0.06 0.02 0.06 -0.04 1.64 1.73 2byoA1 LEU 103 HG -0.12 -0.04 -0.06 -0.04 1.64 1.38 2byoA1 LEU 103 HD13 -0.07 0.04 -0.09 -0.04 0.93 0.77 2byoA1 LEU 103 HD23 -0.19 0.01 -0.08 -0.04 0.89 0.59 2byoA1 GLY 104 H -0.00 0.39 0.25 -0.55 8.43 8.52 2byoA1 GLY 104 HA2 0.02 0.10 0.44 -0.51 4.01 4.05 2byoA1 GLY 104 HA3 0.02 0.09 0.32 -0.51 4.01 3.93 2byoA1 SER 105 H 0.01 0.25 0.19 -0.55 8.46 8.36 2byoA1 SER 105 HA -0.01 0.37 1.00 -0.75 4.49 5.10 2byoA1 SER 105 HB2 -0.01 0.09 0.00 -0.04 3.95 4.00 2byoA1 SER 105 HB3 0.00 0.02 0.11 -0.04 3.93 4.02 2byoA1 ILE 106 H -0.01 0.80 0.34 -0.55 8.25 8.83 2byoA1 ILE 106 HA 0.01 0.11 0.39 -0.75 4.18 3.94 2byoA1 ILE 106 HB -0.01 -0.09 0.21 -0.04 1.89 1.97 2byoA1 ILE 106 HG12 0.01 0.01 -0.06 -0.04 1.49 1.41 2byoA1 ILE 106 HG13 -0.01 0.04 -0.09 -0.04 1.21 1.11 2byoA1 ILE 106 HG23 0.01 0.02 -0.13 -0.04 0.93 0.78 2byoA1 ILE 106 HD13 -0.01 0.04 -0.06 -0.04 0.88 0.81 2byoA1 SER 107 H -0.00 0.10 0.03 -0.55 8.46 8.04 2byoA1 SER 107 HA 0.00 0.14 0.39 -0.75 4.49 4.27 2byoA1 SER 107 HB2 0.00 0.06 0.03 -0.04 3.95 4.00 2byoA1 SER 107 HB3 -0.00 0.03 0.11 -0.04 3.93 4.03 2byoA1 GLU 108 H 0.00 0.03 -0.36 -0.55 8.60 7.72 2byoA1 GLU 108 HA 0.01 0.10 0.41 -0.75 4.29 4.05 2byoA1 GLU 108 HB2 0.01 -0.01 0.11 -0.04 2.09 2.15 2byoA1 GLU 108 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 2byoA1 GLU 108 HG2 0.00 0.05 -0.03 -0.04 2.34 2.32 2byoA1 GLU 108 HG3 0.00 -0.10 -0.00 -0.04 2.34 2.20 2byoA1 LEU 109 H 0.01 0.53 -0.01 -0.55 8.37 8.36 2byoA1 LEU 109 HA 0.02 0.05 0.67 -0.75 4.35 4.33 2byoA1 LEU 109 HB2 0.02 0.09 0.16 -0.04 1.64 1.87 2byoA1 LEU 109 HB3 0.02 0.06 0.03 -0.04 1.64 1.71 2byoA1 LEU 109 HG 0.02 -0.08 0.10 -0.04 1.64 1.64 2byoA1 LEU 109 HD13 0.04 -0.00 -0.10 -0.04 0.93 0.82 2byoA1 LEU 109 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 2byoA1 SER 110 H 0.01 0.46 -0.17 -0.55 8.46 8.21 2byoA1 SER 110 HA 0.01 0.16 0.38 -0.75 4.49 4.29 2byoA1 SER 110 HB2 0.01 0.06 0.11 -0.04 3.95 4.09 2byoA1 SER 110 HB3 0.01 0.02 0.11 -0.04 3.93 4.03 2byoA1 THR 111 H 0.01 0.25 -0.25 -0.55 8.28 7.75 2byoA1 THR 111 HA 0.01 0.13 0.74 -0.75 4.39 4.52 2byoA1 THR 111 HB 0.01 0.02 -0.02 -0.04 4.32 4.28 2byoA1 THR 111 HG23 0.01 -0.02 0.02 -0.04 1.22 1.19 2byoA1 SER 112 H 0.01 0.38 -0.07 -0.55 8.46 8.23 2byoA1 SER 112 HA 0.01 -0.01 0.47 -0.75 4.49 4.21 2byoA1 SER 112 HB2 0.01 -0.04 0.18 -0.04 3.95 4.06 2byoA1 SER 112 HB3 0.01 0.01 0.31 -0.04 3.93 4.22 2byoA1 ARG 113 H 0.01 0.46 -0.12 -0.55 8.46 8.26 2byoA1 ARG 113 HA 0.01 0.13 0.57 -0.75 4.34 4.30 2byoA1 ARG 113 HB2 0.02 0.03 0.00 -0.04 1.90 1.91 2byoA1 ARG 113 HB3 0.02 0.08 0.11 -0.04 1.80 1.96 2byoA1 ARG 113 HG2 0.02 -0.18 0.10 -0.04 1.67 1.56 2byoA1 ARG 113 HG3 0.02 -0.01 0.08 -0.04 1.67 1.71 2byoA1 ARG 113 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.12 2byoA1 ARG 113 HD3 0.02 -0.13 0.01 -0.04 3.22 3.09 2byoA1 VAL 114 H 0.01 0.12 -0.35 -0.55 8.24 7.48 2byoA1 VAL 114 HA 0.01 0.15 0.19 -0.75 4.13 3.73 2byoA1 VAL 114 HB 0.01 0.20 0.36 -0.04 2.12 2.65 2byoA1 VAL 114 HG13 0.01 -0.03 0.05 -0.04 0.97 0.95 2byoA1 VAL 114 HG23 0.01 -0.01 -0.30 -0.04 0.95 0.60 2byoA1 GLY 120 HA2 0.01 0.02 0.64 -0.51 4.01 4.17 2byoA1 GLY 120 HA3 0.02 -0.03 0.21 -0.51 4.01 3.70 2byoA1 VAL 121 H 0.02 0.12 0.03 -0.55 8.24 7.86 2byoA1 VAL 121 HA 0.02 0.17 0.53 -0.75 4.13 4.10 2byoA1 VAL 121 HB 0.03 -0.03 0.06 -0.04 2.12 2.14 2byoA1 VAL 121 HG13 0.03 0.01 -0.10 -0.04 0.97 0.88 2byoA1 VAL 121 HG23 0.04 -0.00 -0.08 -0.04 0.95 0.86 2byoA1 THR 122 H 0.02 0.16 -0.23 -0.55 8.28 7.68 2byoA1 THR 122 HA 0.01 0.03 0.67 -0.75 4.39 4.35 2byoA1 THR 122 HB 0.01 0.06 0.09 -0.04 4.32 4.44 2byoA1 THR 122 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 2byoA1 GLN 123 H 0.01 0.39 -0.12 -0.55 8.47 8.20 2byoA1 GLN 123 HA 0.01 0.12 0.48 -0.75 4.36 4.21 2byoA1 GLN 123 HB2 0.01 -0.05 -0.04 -0.04 2.15 2.03 2byoA1 GLN 123 HB3 0.01 0.08 0.00 -0.04 2.02 2.07 2byoA1 GLN 123 HG2 0.01 0.08 -0.01 -0.04 2.40 2.44 2byoA1 GLN 123 HG3 0.01 -0.08 -0.53 -0.04 2.39 1.74 2byoA1 GLN 123 HE21 0.01 -0.04 -0.12 -0.04 6.97 6.78 2byoA1 GLN 123 HE22 0.02 0.07 -0.08 -0.04 7.69 7.66 2byoA1 LEU 124 H 0.01 0.13 0.02 -0.55 8.37 7.98 2byoA1 LEU 124 HA 0.00 0.01 0.57 -0.75 4.35 4.18 2byoA1 LEU 124 HB2 0.00 -0.08 0.21 -0.04 1.64 1.73 2byoA1 LEU 124 HB3 0.00 0.18 0.17 -0.04 1.64 1.95 2byoA1 LEU 124 HG 0.00 -0.00 0.06 -0.04 1.64 1.66 2byoA1 LEU 124 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 2byoA1 LEU 124 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 2byoA1 LEU 125 H 0.00 0.37 0.24 -0.55 8.37 8.43 2byoA1 LEU 125 HA -0.00 0.02 0.32 -0.75 4.35 3.93 2byoA1 LEU 125 HB2 -0.00 0.02 0.11 -0.04 1.64 1.73 2byoA1 LEU 125 HB3 -0.01 -0.04 -0.11 -0.04 1.64 1.44 2byoA1 LEU 125 HG 0.00 0.08 -0.01 -0.04 1.64 1.67 2byoA1 LEU 125 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.84 2byoA1 LEU 125 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 2byoA1 SER 126 H -0.00 0.05 -0.07 -0.55 8.46 7.89 2byoA1 SER 126 HA -0.01 0.14 0.68 -0.75 4.49 4.55 2byoA1 SER 126 HB2 -0.00 -0.00 0.09 -0.04 3.95 3.99 2byoA1 SER 126 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.89 2byoA1 GLY 127 H -0.00 0.19 -0.06 -0.55 8.43 8.00 2byoA1 GLY 127 HA2 -0.00 -0.07 0.35 -0.51 4.01 3.77 2byoA1 GLY 127 HA3 -0.00 0.23 0.66 -0.51 4.01 4.39 2byoA1 VAL 128 H -0.00 0.30 -0.50 -0.55 8.24 7.48 2byoA1 VAL 128 HA -0.01 0.21 0.74 -0.75 4.13 4.32 2byoA1 VAL 128 HB -0.01 0.22 0.19 -0.04 2.12 2.48 2byoA1 VAL 128 HG13 -0.02 -0.03 -0.17 -0.04 0.97 0.71 2byoA1 VAL 128 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 2byoA1 THR 129 H -0.01 0.56 0.39 -0.55 8.28 8.67 2byoA1 THR 129 HA -0.01 0.22 0.91 -0.75 4.39 4.76 2byoA1 THR 129 HB -0.01 -0.07 0.13 -0.04 4.32 4.32 2byoA1 THR 129 HG23 -0.01 0.05 -0.13 -0.04 1.22 1.09 2byoA1 ASN 130 H -0.01 0.20 0.17 -0.55 8.53 8.34 2byoA1 ASN 130 HA -0.02 0.05 0.35 -0.75 4.76 4.39 2byoA1 ASN 130 HB2 -0.01 -0.04 -0.12 -0.04 2.88 2.67 2byoA1 ASN 130 HB3 -0.02 0.05 -0.08 -0.04 2.79 2.71 2byoA1 ASN 130 HD21 -0.01 -0.00 -0.03 -0.04 7.03 6.95 2byoA1 ASN 130 HD22 -0.01 -0.01 -0.05 -0.04 7.74 7.63 2byoA1 LEU 131 H -0.02 0.10 -0.09 -0.55 8.37 7.81 2byoA1 LEU 131 HA -0.04 0.37 0.74 -0.75 4.35 4.67 2byoA1 LEU 131 HB2 -0.02 -0.18 0.13 -0.04 1.64 1.53 2byoA1 LEU 131 HB3 -0.03 -0.04 -0.05 -0.04 1.64 1.47 2byoA1 LEU 131 HG -0.02 0.05 -0.18 -0.04 1.64 1.45 2byoA1 LEU 131 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.66 2byoA1 LEU 131 HD23 -0.04 0.03 -0.14 -0.04 0.89 0.70 2byoA1 GLN 132 H -0.06 0.70 0.39 -0.55 8.47 8.96 2byoA1 GLN 132 HA -0.03 0.08 0.85 -0.75 4.36 4.50 2byoA1 GLN 132 HB2 -0.05 -0.01 0.08 -0.04 2.15 2.14 2byoA1 GLN 132 HB3 -0.04 0.00 -0.08 -0.04 2.02 1.86 2byoA1 GLN 132 HG2 -0.02 -0.02 -0.03 -0.04 2.40 2.29 2byoA1 GLN 132 HG3 -0.03 0.10 -0.49 -0.04 2.39 1.93 2byoA1 GLN 132 HE21 -0.02 -0.03 -0.05 -0.04 6.97 6.84 2byoA1 GLN 132 HE22 -0.02 0.02 -0.09 -0.04 7.69 7.56 2byoA1 ALA 133 H -0.03 0.16 0.14 -0.55 8.40 8.13 2byoA1 ALA 133 HA -0.06 0.19 0.90 -0.75 4.34 4.62 2byoA1 ALA 133 HB3 -0.02 -0.01 0.15 -0.04 1.41 1.48 2byoA1 GLN 134 H -0.08 0.78 0.40 -0.55 8.47 9.03 2byoA1 GLN 134 HA -0.02 0.11 0.48 -0.75 4.36 4.17 2byoA1 GLN 134 HB2 -0.07 0.03 -0.01 -0.04 2.15 2.05 2byoA1 GLN 134 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.03 2byoA1 GLN 134 HG2 -0.09 0.06 -0.08 -0.04 2.40 2.25 2byoA1 GLN 134 HG3 -0.10 -0.02 -0.08 -0.04 2.39 2.16 2byoA1 GLN 134 HE21 -0.03 0.00 -0.06 -0.04 6.97 6.84 2byoA1 GLN 134 HE22 -0.06 -0.00 -0.03 -0.04 7.69 7.56 2byoA1 GLY 135 H -0.02 0.05 -0.14 -0.55 8.43 7.78 2byoA1 GLY 135 HA2 0.01 -0.00 0.30 -0.51 4.01 3.80 2byoA1 GLY 135 HA3 0.01 0.19 0.82 -0.51 4.01 4.53 2byoA1 THR 136 H 0.03 0.17 0.21 -0.55 8.28 8.14 2byoA1 THR 136 HA 0.07 0.34 0.80 -0.75 4.39 4.85 2byoA1 THR 136 HB 0.03 -0.01 0.13 -0.04 4.32 4.43 2byoA1 THR 136 HG23 0.04 -0.00 -0.14 -0.04 1.22 1.08 2byoA1 GLU 137 H 0.15 0.62 0.34 -0.55 8.60 9.16 2byoA1 GLU 137 HA 0.09 0.10 0.66 -0.75 4.29 4.40 2byoA1 GLU 137 HB2 0.24 0.06 -0.16 -0.04 2.09 2.20 2byoA1 GLU 137 HB3 0.41 -0.03 -0.04 -0.04 1.99 2.28 2byoA1 GLU 137 HG2 0.04 0.08 -0.30 -0.04 2.34 2.12 2byoA1 GLU 137 HG3 0.09 -0.01 0.03 -0.04 2.34 2.41 2byoA1 VAL 138 H 0.04 0.17 0.09 -0.55 8.24 8.00 2byoA1 VAL 138 HA 0.04 0.33 0.77 -0.75 4.13 4.52 2byoA1 VAL 138 HB 0.01 -0.00 0.06 -0.04 2.12 2.15 2byoA1 VAL 138 HG13 0.02 -0.03 -0.38 -0.04 0.97 0.54 2byoA1 VAL 138 HG23 0.03 -0.00 -0.13 -0.04 0.95 0.81 2byoA1 ILE 139 H 0.02 0.77 0.23 -0.55 8.25 8.72 2byoA1 ILE 139 HA -0.07 0.13 0.79 -0.75 4.18 4.27 2byoA1 ILE 139 HB -0.04 0.01 0.04 -0.04 1.89 1.86 2byoA1 ILE 139 HG12 -0.34 0.04 -0.11 -0.04 1.49 1.04 2byoA1 ILE 139 HG13 -0.18 -0.04 -0.61 -0.04 1.21 0.33 2byoA1 ILE 139 HG23 -0.12 0.01 -0.17 -0.04 0.93 0.62 2byoA1 ILE 139 HD13 -0.82 0.00 -0.17 -0.04 0.88 -0.14 2byoA1 ASP 140 H -0.03 0.19 0.06 -0.55 8.40 8.07 2byoA1 ASP 140 HA -0.01 0.05 0.31 -0.75 4.63 4.23 2byoA1 ASP 140 HB2 0.05 0.16 -0.05 -0.04 2.71 2.83 2byoA1 ASP 140 HB3 0.02 0.01 0.22 -0.04 2.70 2.91 2byoA1 GLY 141 H 0.01 0.05 -0.32 -0.55 8.43 7.63 2byoA1 GLY 141 HA2 0.02 -0.01 0.20 -0.51 4.01 3.70 2byoA1 GLY 141 HA3 0.03 0.12 0.38 -0.51 4.01 4.03 2byoA1 ILE 142 H 0.05 0.49 -0.56 -0.55 8.25 7.67 2byoA1 ILE 142 HA 0.04 0.12 0.85 -0.75 4.18 4.44 2byoA1 ILE 142 HB 0.10 0.12 0.11 -0.04 1.89 2.18 2byoA1 ILE 142 HG12 0.11 -0.04 -0.02 -0.04 1.49 1.50 2byoA1 ILE 142 HG13 0.11 0.12 -0.18 -0.04 1.21 1.22 2byoA1 ILE 142 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.85 2byoA1 ILE 142 HD13 0.32 -0.01 0.04 -0.04 0.88 1.19 2byoA1 SER 143 H 0.02 0.17 0.13 -0.55 8.46 8.24 2byoA1 SER 143 HA 0.05 0.11 0.61 -0.75 4.49 4.50 2byoA1 SER 143 HB2 0.01 -0.05 0.12 -0.04 3.95 3.98 2byoA1 SER 143 HB3 0.02 0.04 -0.04 -0.04 3.93 3.91 2byoA1 THR 144 H 0.10 0.53 0.27 -0.55 8.28 8.64 2byoA1 THR 144 HA 0.08 0.18 0.88 -0.75 4.39 4.77 2byoA1 THR 144 HB 0.25 -0.08 -0.34 -0.04 4.32 4.10 2byoA1 THR 144 HG23 0.13 0.01 -0.37 -0.04 1.22 0.96 2byoA1 THR 145 H 0.07 0.76 0.27 -0.55 8.28 8.83 2byoA1 THR 145 HA 0.03 0.15 0.78 -0.75 4.39 4.60 2byoA1 THR 145 HB 0.02 -0.01 0.18 -0.04 4.32 4.46 2byoA1 THR 145 HG23 -0.02 -0.00 -0.12 -0.04 1.22 1.04 2byoA1 LYS 146 H -0.01 0.77 0.33 -0.55 8.42 8.94 2byoA1 LYS 146 HA -0.55 0.27 0.91 -0.75 4.32 4.20 2byoA1 LYS 146 HB2 -0.01 -0.03 -0.05 -0.04 1.87 1.74 2byoA1 LYS 146 HB3 -0.08 -0.01 0.01 -0.04 1.79 1.67 2byoA1 LYS 146 HG2 -0.44 -0.02 -0.24 -0.04 1.46 0.72 2byoA1 LYS 146 HG3 -1.23 0.01 -0.10 -0.04 1.46 0.10 2byoA1 LYS 146 HD2 0.26 -0.01 -0.14 -0.04 1.69 1.76 2byoA1 LYS 146 HD3 -0.01 0.00 -0.13 -0.04 1.68 1.50 2byoA1 LYS 146 HE2 -0.13 -0.01 -0.12 -0.04 2.99 2.70 2byoA1 LYS 146 HE3 0.12 -0.00 -0.13 -0.04 2.99 2.93 2byoA1 ILE 147 H -0.40 0.73 0.40 -0.55 8.25 8.43 2byoA1 ILE 147 HA -0.14 0.25 1.17 -0.75 4.18 4.70 2byoA1 ILE 147 HB -0.12 -0.01 0.12 -0.04 1.89 1.83 2byoA1 ILE 147 HG12 -0.07 -0.04 -0.09 -0.04 1.49 1.26 2byoA1 ILE 147 HG13 -0.09 -0.03 -0.52 -0.04 1.21 0.53 2byoA1 ILE 147 HG23 -0.07 0.01 -0.16 -0.04 0.93 0.66 2byoA1 ILE 147 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.71 2byoA1 THR 148 H -0.13 0.51 0.40 -0.55 8.28 8.51 2byoA1 THR 148 HA -0.17 0.24 1.15 -0.75 4.39 4.85 2byoA1 THR 148 HB -0.08 0.06 0.19 -0.04 4.32 4.46 2byoA1 THR 148 HG23 -0.14 -0.02 -0.02 -0.04 1.22 1.00 2byoA1 GLY 149 H -0.07 0.60 0.46 -0.55 8.43 8.88 2byoA1 GLY 149 HA2 -0.04 0.33 0.48 -0.51 4.01 4.27 2byoA1 GLY 149 HA3 -0.04 -0.03 0.20 -0.51 4.01 3.63 2byoA1 THR 150 H -0.02 0.72 0.26 -0.55 8.28 8.69 2byoA1 THR 150 HA -0.01 0.22 0.96 -0.75 4.39 4.80 2byoA1 THR 150 HB -0.01 -0.05 0.02 -0.04 4.32 4.23 2byoA1 THR 150 HG23 -0.00 -0.01 -0.28 -0.04 1.22 0.88 2byoA1 ILE 151 H -0.00 0.79 0.29 -0.55 8.25 8.78 2byoA1 ILE 151 HA -0.00 0.18 0.73 -0.75 4.18 4.33 2byoA1 ILE 151 HB 0.00 0.00 0.08 -0.04 1.89 1.93 2byoA1 ILE 151 HG12 -0.00 0.02 -0.19 -0.04 1.49 1.28 2byoA1 ILE 151 HG13 -0.01 -0.02 -0.20 -0.04 1.21 0.95 2byoA1 ILE 151 HG23 0.01 0.03 -0.18 -0.04 0.93 0.74 2byoA1 ILE 151 HD13 0.01 0.00 -0.12 -0.04 0.88 0.73 2byoA1 PRO 152 HA 0.00 0.03 0.45 -0.51 4.44 4.41 2byoA1 PRO 152 HB2 0.00 -0.12 0.01 -0.04 2.28 2.13 2byoA1 PRO 152 HB3 0.00 0.12 0.12 -0.04 2.02 2.22 2byoA1 PRO 152 HG2 0.00 -0.08 0.04 -0.04 2.03 1.95 2byoA1 PRO 152 HG3 0.00 0.10 0.01 -0.04 2.03 2.09 2byoA1 PRO 152 HD2 0.00 0.08 0.07 -0.04 3.68 3.79 2byoA1 PRO 152 HD3 -0.00 0.42 -0.11 -0.04 3.65 3.92 2byoA1 ALA 153 H 0.00 0.14 0.04 -0.55 8.40 8.03 2byoA1 ALA 153 HA 0.01 0.18 0.15 -0.75 4.34 3.92 2byoA1 ALA 153 HB3 0.00 0.01 -0.23 -0.04 1.41 1.15 2byoA1 SER 154 H 0.00 0.04 -0.31 -0.55 8.46 7.65 2byoA1 SER 154 HA 0.01 0.13 0.28 -0.75 4.49 4.16 2byoA1 SER 154 HB2 0.01 0.08 0.01 -0.04 3.95 4.01 2byoA1 SER 154 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 2byoA1 SER 155 H 0.01 0.22 -0.26 -0.55 8.46 7.88 2byoA1 SER 155 HA 0.01 0.13 0.65 -0.75 4.49 4.52 2byoA1 SER 155 HB2 0.01 0.09 0.01 -0.04 3.95 4.01 2byoA1 SER 155 HB3 0.01 -0.00 -0.07 -0.04 3.93 3.83 2byoA1 VAL 156 H 0.01 0.37 -0.20 -0.55 8.24 7.87 2byoA1 VAL 156 HA 0.01 0.02 0.37 -0.75 4.13 3.78 2byoA1 VAL 156 HB 0.01 0.10 0.10 -0.04 2.12 2.28 2byoA1 VAL 156 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 2byoA1 VAL 156 HG23 0.01 0.03 -0.12 -0.04 0.95 0.83 2byoA1 LYS 157 H 0.01 0.67 -0.16 -0.55 8.42 8.38 2byoA1 LYS 157 HA 0.01 0.19 0.11 -0.75 4.32 3.88 2byoA1 LYS 157 HB2 0.01 0.11 0.04 -0.04 1.87 1.99 2byoA1 LYS 157 HB3 0.01 0.01 -0.02 -0.04 1.79 1.75 2byoA1 LYS 157 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 2byoA1 LYS 157 HG3 0.01 0.02 -0.02 -0.04 1.46 1.42 2byoA1 LYS 157 HD2 0.01 -0.07 -0.04 -0.04 1.69 1.54 2byoA1 LYS 157 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 2byoA1 LYS 157 HE2 0.01 0.22 0.02 -0.04 2.99 3.19 2byoA1 LYS 157 HE3 0.01 -0.15 -0.15 -0.04 2.99 2.65 2byoA1 MET 158 H 0.01 0.24 -0.53 -0.55 8.47 7.64 2byoA1 MET 158 HA 0.01 0.16 0.45 -0.75 4.52 4.39 2byoA1 MET 158 HB2 0.02 0.17 0.07 -0.04 2.15 2.36 2byoA1 MET 158 HB3 0.02 -0.05 -0.05 -0.04 2.03 1.90 2byoA1 MET 158 HG2 0.01 0.09 0.02 -0.04 2.63 2.72 2byoA1 MET 158 HG3 0.01 0.11 0.12 -0.04 2.56 2.77 2byoA1 MET 158 HE3 0.01 0.02 -0.05 -0.04 2.10 2.04 2byoA1 LEU 159 H 0.02 0.34 -0.32 -0.55 8.37 7.85 2byoA1 LEU 159 HA 0.02 0.11 0.62 -0.75 4.35 4.34 2byoA1 LEU 159 HB2 0.02 0.02 0.05 -0.04 1.64 1.69 2byoA1 LEU 159 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 2byoA1 LEU 159 HG 0.02 -0.08 -0.08 -0.04 1.64 1.46 2byoA1 LEU 159 HD13 0.02 0.01 -0.06 -0.04 0.93 0.86 2byoA1 LEU 159 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 2byoA1 ASP 160 H 0.02 0.54 -0.03 -0.55 8.40 8.38 2byoA1 ASP 160 HA 0.02 0.10 0.76 -0.75 4.63 4.75 2byoA1 ASP 160 HB2 0.02 0.02 -0.15 -0.04 2.71 2.56 2byoA1 ASP 160 HB3 0.01 0.04 0.07 -0.04 2.70 2.78 2byoA1 PRO 161 HA 0.01 0.23 0.38 -0.51 4.44 4.55 2byoA1 PRO 161 HB2 0.01 -0.07 -0.03 -0.04 2.28 2.16 2byoA1 PRO 161 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 2byoA1 PRO 161 HG2 0.02 -0.03 0.04 -0.04 2.03 2.01 2byoA1 PRO 161 HG3 0.02 0.19 0.02 -0.04 2.03 2.22 2byoA1 PRO 161 HD2 0.02 -0.06 0.13 -0.04 3.68 3.73 2byoA1 PRO 161 HD3 0.02 0.31 -0.09 -0.04 3.65 3.84 2byoA1 GLY 162 H 0.01 0.00 -0.42 -0.55 8.43 7.48 2byoA1 GLY 162 HA2 0.01 0.15 0.56 -0.51 4.01 4.21 2byoA1 GLY 162 HA3 0.01 -0.08 0.24 -0.51 4.01 3.68 2byoA1 ALA 163 H 0.01 0.62 -0.19 -0.55 8.40 8.30 2byoA1 ALA 163 HA 0.01 -0.13 0.39 -0.75 4.34 3.85 2byoA1 ALA 163 HB3 0.01 0.02 0.02 -0.04 1.41 1.41 2byoA1 LYS 164 H 0.01 0.00 0.25 -0.55 8.42 8.13 2byoA1 LYS 164 HA 0.01 0.26 0.93 -0.75 4.32 4.76 2byoA1 LYS 164 HB2 0.01 -0.06 0.10 -0.04 1.87 1.87 2byoA1 LYS 164 HB3 0.00 -0.03 0.14 -0.04 1.79 1.86 2byoA1 LYS 164 HG2 0.01 0.26 -0.06 -0.04 1.46 1.63 2byoA1 LYS 164 HG3 0.00 -0.06 0.03 -0.04 1.46 1.38 2byoA1 LYS 164 HD2 0.00 -0.08 0.04 -0.04 1.69 1.62 2byoA1 LYS 164 HD3 0.01 0.17 -0.13 -0.04 1.68 1.68 2byoA1 LYS 164 HE2 0.00 -0.07 0.00 -0.04 2.99 2.88 2byoA1 LYS 164 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 2byoA1 SER 165 H 0.01 0.11 0.14 -0.55 8.46 8.17 2byoA1 SER 165 HA 0.00 0.14 0.79 -0.75 4.49 4.67 2byoA1 SER 165 HB2 0.00 -0.01 0.18 -0.04 3.95 4.08 2byoA1 SER 165 HB3 0.00 0.03 -0.09 -0.04 3.93 3.83 2byoA1 ALA 166 H 0.00 0.10 0.18 -0.55 8.40 8.13 2byoA1 ALA 166 HA 0.00 0.16 0.65 -0.75 4.34 4.41 2byoA1 ALA 166 HB3 0.00 -0.02 0.01 -0.04 1.41 1.36 2byoA1 ARG 167 H 0.00 0.47 0.30 -0.55 8.46 8.69 2byoA1 ARG 167 HA 0.00 0.21 0.99 -0.75 4.34 4.79 2byoA1 ARG 167 HB2 0.01 -0.09 0.06 -0.04 1.90 1.84 2byoA1 ARG 167 HB3 0.01 0.37 0.14 -0.04 1.80 2.28 2byoA1 ARG 167 HG2 0.01 0.11 -0.16 -0.04 1.67 1.59 2byoA1 ARG 167 HG3 0.01 -0.12 0.02 -0.04 1.67 1.54 2byoA1 ARG 167 HD2 0.01 0.21 -0.31 -0.04 3.22 3.08 2byoA1 ARG 167 HD3 0.01 -0.21 -0.04 -0.04 3.22 2.94 2byoA1 PRO 168 HA -0.01 0.20 0.86 -0.51 4.44 4.98 2byoA1 PRO 168 HB2 0.00 -0.00 0.04 -0.04 2.28 2.27 2byoA1 PRO 168 HB3 -0.01 0.02 0.14 -0.04 2.02 2.14 2byoA1 PRO 168 HG2 0.01 0.02 0.15 -0.04 2.03 2.17 2byoA1 PRO 168 HG3 0.00 0.01 0.11 -0.04 2.03 2.11 2byoA1 PRO 168 HD2 0.01 0.35 0.35 -0.04 3.68 4.35 2byoA1 PRO 168 HD3 0.00 0.12 0.24 -0.04 3.65 3.98 2byoA1 ALA 169 H -0.02 0.73 0.54 -0.55 8.40 9.09 2byoA1 ALA 169 HA 0.01 0.16 0.92 -0.75 4.34 4.68 2byoA1 ALA 169 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.39 2byoA1 THR 170 H -0.02 0.68 0.43 -0.55 8.28 8.83 2byoA1 THR 170 HA -0.26 0.25 0.99 -0.75 4.39 4.61 2byoA1 THR 170 HB -0.33 -0.08 -0.01 -0.04 4.32 3.87 2byoA1 THR 170 HG23 -1.26 -0.00 -0.15 -0.04 1.22 -0.24 2byoA1 VAL 171 H -0.37 0.69 0.42 -0.55 8.24 8.43 2byoA1 VAL 171 HA 0.07 0.25 0.97 -0.75 4.13 4.67 2byoA1 VAL 171 HB 0.05 0.03 0.11 -0.04 2.12 2.27 2byoA1 VAL 171 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.87 2byoA1 VAL 171 HG23 -0.07 0.01 0.00 -0.04 0.95 0.85 2byoA1 TRP 172 H 0.41 0.77 0.33 -0.55 7.97 8.93 2byoA1 TRP 172 HA 0.03 0.36 0.93 -0.75 4.62 5.19 2byoA1 TRP 172 HB2 0.06 -0.08 0.15 -0.04 3.23 3.32 2byoA1 TRP 172 HB3 0.05 -0.02 -0.10 -0.04 3.23 3.11 2byoA1 TRP 172 HD1 0.03 0.01 -0.22 -0.04 7.22 7.00 2byoA1 TRP 172 HE1 0.02 0.00 -0.16 -0.04 10.20 10.03 2byoA1 TRP 172 HE3 0.04 0.11 -0.49 -0.04 7.59 7.21 2byoA1 TRP 172 HZ2 0.02 0.01 -0.15 -0.04 7.44 7.28 2byoA1 TRP 172 HZ3 0.02 0.00 -0.31 -0.04 7.13 6.81 2byoA1 TRP 172 HH2 0.02 0.01 -0.17 -0.04 7.19 7.01 2byoA1 ILE 173 H 0.12 0.57 0.26 -0.55 8.25 8.66 2byoA1 ILE 173 HA 0.12 0.29 0.91 -0.75 4.18 4.75 2byoA1 ILE 173 HB 0.06 -0.06 0.13 -0.04 1.89 1.97 2byoA1 ILE 173 HG12 0.08 0.07 -0.11 -0.04 1.49 1.49 2byoA1 ILE 173 HG13 0.06 -0.11 -0.33 -0.04 1.21 0.80 2byoA1 ILE 173 HG23 0.10 0.09 -0.15 -0.04 0.93 0.93 2byoA1 ILE 173 HD13 0.03 0.03 -0.16 -0.04 0.88 0.73 2byoA1 ALA 174 H 0.04 0.64 0.23 -0.55 8.40 8.77 2byoA1 ALA 174 HA 0.02 0.18 0.39 -0.75 4.34 4.17 2byoA1 ALA 174 HB3 -0.12 -0.07 0.16 -0.04 1.41 1.33 2byoA1 GLN 175 H -0.03 0.66 0.37 -0.55 8.47 8.92 2byoA1 GLN 175 HA -0.12 0.19 0.86 -0.75 4.36 4.54 2byoA1 GLN 175 HB2 -0.02 0.03 0.05 -0.04 2.15 2.16 2byoA1 GLN 175 HB3 -0.04 -0.01 0.16 -0.04 2.02 2.10 2byoA1 GLN 175 HG2 -0.02 0.02 -0.06 -0.04 2.40 2.30 2byoA1 GLN 175 HG3 0.00 0.02 -0.16 -0.04 2.39 2.22 2byoA1 GLN 175 HE21 0.02 -0.03 -0.21 -0.04 6.97 6.71 2byoA1 GLN 175 HE22 0.02 -0.01 -0.27 -0.04 7.69 7.38 2byoA1 ASP 176 H -0.15 0.02 -0.15 -0.55 8.40 7.58 2byoA1 ASP 176 HA -0.08 0.24 0.54 -0.75 4.63 4.57 2byoA1 ASP 176 HB2 -0.08 0.09 0.20 -0.04 2.71 2.88 2byoA1 ASP 176 HB3 -0.06 0.02 0.11 -0.04 2.70 2.73 2byoA1 GLY 177 H -0.26 0.12 -0.44 -0.55 8.43 7.30 2byoA1 GLY 177 HA2 -0.21 0.06 0.28 -0.51 4.01 3.63 2byoA1 GLY 177 HA3 -0.14 0.24 0.77 -0.51 4.01 4.37 2byoA1 SER 178 H -0.32 -0.04 -0.28 -0.55 8.46 7.27 2byoA1 SER 178 HA -0.29 0.23 0.42 -0.75 4.49 4.09 2byoA1 SER 178 HB2 -1.48 0.09 0.03 -0.04 3.95 2.55 2byoA1 SER 178 HB3 -0.56 0.07 -0.00 -0.04 3.93 3.40 2byoA1 HIS 179 H -0.42 -0.04 -0.21 -0.55 8.41 7.20 2byoA1 HIS 179 HA -0.10 0.15 0.23 -0.75 4.63 4.15 2byoA1 HIS 179 HB2 -0.11 0.25 -0.11 -0.04 3.26 3.26 2byoA1 HIS 179 HB3 -0.06 -0.05 -0.11 -0.04 3.20 2.95 2byoA1 HIS 179 HD2 -0.04 0.02 -0.01 -0.04 6.97 6.90 2byoA1 HIS 179 HE1 -0.05 0.00 -0.06 -0.04 7.75 7.60 2byoA1 HIS 180 H -0.39 -0.12 -0.28 -0.55 8.41 7.07 2byoA1 HIS 180 HA -0.22 0.16 0.24 -0.75 4.63 4.05 2byoA1 HIS 180 HB2 -0.60 -0.15 0.06 -0.04 3.26 2.53 2byoA1 HIS 180 HB3 -0.65 0.10 -0.15 -0.04 3.20 2.45 2byoA1 HIS 180 HD2 -0.53 0.11 -0.09 -0.04 6.97 6.41 2byoA1 HIS 180 HE1 -0.41 0.03 -0.01 -0.04 7.75 7.31 2byoA1 LEU 181 H 0.19 0.21 0.14 -0.55 8.37 8.37 2byoA1 LEU 181 HA 0.17 0.13 0.79 -0.75 4.35 4.68 2byoA1 LEU 181 HB2 0.13 0.06 0.07 -0.04 1.64 1.86 2byoA1 LEU 181 HB3 0.20 -0.01 0.18 -0.04 1.64 1.97 2byoA1 LEU 181 HG 0.18 -0.02 -0.21 -0.04 1.64 1.55 2byoA1 LEU 181 HD13 0.13 0.01 0.00 -0.04 0.93 1.04 2byoA1 LEU 181 HD23 0.10 -0.00 -0.07 -0.04 0.89 0.89 2byoA1 VAL 182 H 0.24 0.41 0.23 -0.55 8.24 8.57 2byoA1 VAL 182 HA 0.52 0.06 0.33 -0.75 4.13 4.28 2byoA1 VAL 182 HB 0.23 0.01 0.06 -0.04 2.12 2.38 2byoA1 VAL 182 HG13 0.18 0.02 -0.04 -0.04 0.97 1.08 2byoA1 VAL 182 HG23 0.21 -0.00 -0.01 -0.04 0.95 1.11 2byoA1 ARG 183 H 0.32 0.33 0.15 -0.55 8.46 8.70 2byoA1 ARG 183 HA 0.14 0.43 0.97 -0.75 4.34 5.13 2byoA1 ARG 183 HB2 -0.11 0.02 -0.22 -0.04 1.90 1.56 2byoA1 ARG 183 HB3 -0.01 -0.11 -0.05 -0.04 1.80 1.59 2byoA1 ARG 183 HG2 0.08 -0.03 -0.26 -0.04 1.67 1.41 2byoA1 ARG 183 HG3 -0.04 0.10 -0.07 -0.04 1.67 1.62 2byoA1 ARG 183 HD2 -1.28 -0.05 -0.15 -0.04 3.22 1.70 2byoA1 ARG 183 HD3 -0.54 -0.01 -0.15 -0.04 3.22 2.48 2byoA1 ALA 184 H 0.19 0.64 0.39 -0.55 8.40 9.08 2byoA1 ALA 184 HA 0.30 0.25 0.85 -0.75 4.34 4.99 2byoA1 ALA 184 HB3 0.13 0.01 0.08 -0.04 1.41 1.58 2byoA1 SER 185 H 0.20 0.67 0.43 -0.55 8.46 9.21 2byoA1 SER 185 HA 0.12 0.31 0.96 -0.75 4.49 5.13 2byoA1 SER 185 HB2 0.15 0.09 0.12 -0.04 3.95 4.28 2byoA1 SER 185 HB3 0.28 -0.07 -0.16 -0.04 3.93 3.94 2byoA1 ILE 186 H 0.07 0.57 0.41 -0.55 8.25 8.75 2byoA1 ILE 186 HA 0.04 0.22 1.01 -0.75 4.18 4.70 2byoA1 ILE 186 HB 0.04 0.01 -0.10 -0.04 1.89 1.80 2byoA1 ILE 186 HG12 0.02 -0.04 -0.32 -0.04 1.49 1.12 2byoA1 ILE 186 HG13 0.02 0.21 -0.02 -0.04 1.21 1.38 2byoA1 ILE 186 HG23 0.03 -0.01 0.00 -0.04 0.93 0.91 2byoA1 ILE 186 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 2byoA1 ASP 187 H 0.03 0.71 0.24 -0.55 8.40 8.83 2byoA1 ASP 187 HA 0.03 0.07 0.91 -0.75 4.63 4.90 2byoA1 ASP 187 HB2 0.04 -0.07 0.02 -0.04 2.71 2.65 2byoA1 ASP 187 HB3 0.02 0.03 0.23 -0.04 2.70 2.94 2byoA1 LEU 188 H 0.02 0.43 0.32 -0.55 8.37 8.59 2byoA1 LEU 188 HA 0.01 0.09 0.65 -0.75 4.35 4.35 2byoA1 LEU 188 HB2 0.02 -0.04 -0.01 -0.04 1.64 1.56 2byoA1 LEU 188 HB3 0.01 -0.11 0.12 -0.04 1.64 1.62 2byoA1 LEU 188 HG 0.02 0.02 -0.15 -0.04 1.64 1.49 2byoA1 LEU 188 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 2byoA1 LEU 188 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 2byoA1 GLY 189 H 0.01 0.08 0.14 -0.55 8.43 8.12 2byoA1 GLY 189 HA2 0.01 0.11 0.39 -0.51 4.01 4.01 2byoA1 GLY 189 HA3 0.01 -0.01 0.37 -0.51 4.01 3.87 2byoA1 SER 190 H 0.01 0.01 -0.04 -0.55 8.46 7.90 2byoA1 SER 190 HA 0.01 0.11 0.40 -0.75 4.49 4.25 2byoA1 SER 190 HB2 0.01 -0.02 0.14 -0.04 3.95 4.03 2byoA1 SER 190 HB3 0.01 -0.04 0.09 -0.04 3.93 3.94 2byoA1 GLY 191 H 0.01 0.12 -0.32 -0.55 8.43 7.69 2byoA1 GLY 191 HA2 0.01 0.04 0.41 -0.51 4.01 3.96 2byoA1 GLY 191 HA3 0.01 0.10 0.28 -0.51 4.01 3.88 2byoA1 SER 192 H 0.02 0.49 0.30 -0.55 8.46 8.72 2byoA1 SER 192 HA 0.03 0.16 1.02 -0.75 4.49 4.95 2byoA1 SER 192 HB2 0.05 0.11 0.08 -0.04 3.95 4.14 2byoA1 SER 192 HB3 0.03 0.02 -0.08 -0.04 3.93 3.86 2byoA1 ILE 193 H 0.04 0.54 0.39 -0.55 8.25 8.67 2byoA1 ILE 193 HA 0.02 0.26 1.04 -0.75 4.18 4.75 2byoA1 ILE 193 HB 0.03 -0.05 0.11 -0.04 1.89 1.94 2byoA1 ILE 193 HG12 0.01 0.07 -0.09 -0.04 1.49 1.44 2byoA1 ILE 193 HG13 0.02 -0.14 -0.35 -0.04 1.21 0.70 2byoA1 ILE 193 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 2byoA1 ILE 193 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.74 2byoA1 GLN 194 H 0.01 0.76 0.40 -0.55 8.47 9.10 2byoA1 GLN 194 HA 0.07 0.24 1.14 -0.75 4.36 5.06 2byoA1 GLN 194 HB2 0.03 -0.05 -0.11 -0.04 2.15 1.98 2byoA1 GLN 194 HB3 -0.00 -0.03 0.10 -0.04 2.02 2.05 2byoA1 GLN 194 HG2 -0.02 0.05 -0.31 -0.04 2.40 2.07 2byoA1 GLN 194 HG3 -0.00 -0.01 -0.09 -0.04 2.39 2.25 2byoA1 GLN 194 HE21 -0.11 -0.02 -0.11 -0.04 6.97 6.69 2byoA1 GLN 194 HE22 -0.09 0.00 -0.13 -0.04 7.69 7.43 2byoA1 LEU 195 H 0.07 0.77 0.41 -0.55 8.37 9.08 2byoA1 LEU 195 HA -0.00 0.28 1.10 -0.75 4.35 4.97 2byoA1 LEU 195 HB2 0.03 -0.03 -0.10 -0.04 1.64 1.50 2byoA1 LEU 195 HB3 0.06 -0.03 0.15 -0.04 1.64 1.78 2byoA1 LEU 195 HG -0.02 0.02 -0.08 -0.04 1.64 1.52 2byoA1 LEU 195 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.77 2byoA1 LEU 195 HD23 0.04 -0.00 -0.32 -0.04 0.89 0.56 2byoA1 THR 196 H -0.02 0.68 0.37 -0.55 8.28 8.75 2byoA1 THR 196 HA 0.03 0.33 1.21 -0.75 4.39 5.20 2byoA1 THR 196 HB -0.04 -0.06 0.19 -0.04 4.32 4.37 2byoA1 THR 196 HG23 -0.04 0.01 -0.04 -0.04 1.22 1.11 2byoA1 GLN 197 H 0.09 0.62 0.35 -0.55 8.47 8.98 2byoA1 GLN 197 HA -0.16 0.29 1.07 -0.75 4.36 4.81 2byoA1 GLN 197 HB2 0.37 0.06 0.11 -0.04 2.15 2.65 2byoA1 GLN 197 HB3 -0.15 -0.07 0.07 -0.04 2.02 1.82 2byoA1 GLN 197 HG2 0.03 -0.02 -0.04 -0.04 2.40 2.33 2byoA1 GLN 197 HG3 0.12 -0.01 -0.08 -0.04 2.39 2.38 2byoA1 GLN 197 HE21 0.17 -0.05 -0.00 -0.04 6.97 7.04 2byoA1 GLN 197 HE22 0.12 -0.02 -0.07 -0.04 7.69 7.68 2byoA1 SER 198 H -0.61 0.66 0.43 -0.55 8.46 8.39 2byoA1 SER 198 HA -2.09 0.05 0.47 -0.75 4.49 2.17 2byoA1 SER 198 HB2 -0.41 -0.10 0.17 -0.04 3.95 3.57 2byoA1 SER 198 HB3 -0.35 0.15 -0.02 -0.04 3.93 3.67 2byoA1 LYS 199 H -0.53 0.17 0.17 -0.55 8.42 7.68 2byoA1 LYS 199 HA -0.12 0.07 0.33 -0.75 4.32 3.84 2byoA1 LYS 199 HB2 -0.17 0.05 -0.05 -0.04 1.87 1.66 2byoA1 LYS 199 HB3 -0.11 0.06 0.13 -0.04 1.79 1.83 2byoA1 LYS 199 HG2 -0.18 0.02 0.03 -0.04 1.46 1.29 2byoA1 LYS 199 HG3 -0.30 -0.07 -0.19 -0.04 1.46 0.86 2byoA1 LYS 199 HD2 -0.37 -0.01 -0.05 -0.04 1.69 1.22 2byoA1 LYS 199 HD3 -0.20 0.02 -0.06 -0.04 1.68 1.41 2byoA1 LYS 199 HE2 -0.10 0.03 -0.02 -0.04 2.99 2.85 2byoA1 LYS 199 HE3 -0.08 0.02 -0.01 -0.04 2.99 2.88 2byoA1 TRP 200 H -0.20 -0.02 -0.20 -0.55 7.97 7.00 2byoA1 TRP 200 HA -0.05 0.19 0.49 -0.75 4.62 4.49 2byoA1 TRP 200 HB2 -0.16 -0.05 0.10 -0.04 3.23 3.08 2byoA1 TRP 200 HB3 -0.09 0.07 0.04 -0.04 3.23 3.21 2byoA1 TRP 200 HD1 -0.14 0.10 -0.00 -0.04 7.22 7.14 2byoA1 TRP 200 HE1 -0.11 0.07 -0.11 -0.04 10.20 10.01 2byoA1 TRP 200 HE3 -0.15 -0.00 0.04 -0.04 7.59 7.43 2byoA1 TRP 200 HZ2 -0.03 0.08 -0.22 -0.04 7.44 7.23 2byoA1 TRP 200 HZ3 -0.02 0.02 0.05 -0.04 7.13 7.14 2byoA1 TRP 200 HH2 0.00 0.05 0.03 -0.04 7.19 7.23 2byoA1 ASN 201 H 0.12 0.74 0.39 -0.55 8.53 9.24 2byoA1 ASN 201 HA 0.08 -0.07 0.37 -0.75 4.76 4.39 2byoA1 ASN 201 HB2 0.15 0.14 -0.18 -0.04 2.88 2.94 2byoA1 ASN 201 HB3 0.09 -0.01 0.21 -0.04 2.79 3.04 2byoA1 ASN 201 HD21 0.12 0.08 0.01 -0.04 7.03 7.20 2byoA1 ASN 201 HD22 0.13 0.02 -0.05 -0.04 7.74 7.80 2byoA1 GLU 202 H 0.04 0.50 -0.48 -0.55 8.60 8.11 2byoA1 GLU 202 HA 0.03 0.10 0.75 -0.75 4.29 4.42 2byoA1 GLU 202 HB2 -0.01 0.04 0.05 -0.04 2.09 2.13 2byoA1 GLU 202 HB3 0.00 0.00 0.02 -0.04 1.99 1.98 2byoA1 GLU 202 HG2 0.04 0.01 -0.05 -0.04 2.34 2.30 2byoA1 GLU 202 HG3 0.06 0.11 -0.30 -0.04 2.34 2.16 2byoA1 PRO 203 HA 0.02 0.04 0.24 -0.51 4.44 4.22 2byoA1 PRO 203 HB2 0.01 0.03 -0.03 -0.04 2.28 2.24 2byoA1 PRO 203 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 2byoA1 PRO 203 HG2 0.01 -0.00 0.06 -0.04 2.03 2.05 2byoA1 PRO 203 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2byoA1 PRO 203 HD2 0.01 0.04 0.19 -0.04 3.68 3.88 2byoA1 PRO 203 HD3 0.02 0.20 0.23 -0.04 3.65 4.06 2byoA1 VAL 204 H 0.01 0.20 0.19 -0.55 8.24 8.09 2byoA1 VAL 204 HA 0.01 0.17 0.83 -0.75 4.13 4.39 2byoA1 VAL 204 HB 0.02 -0.02 -0.10 -0.04 2.12 1.97 2byoA1 VAL 204 HG13 0.01 0.05 -0.17 -0.04 0.97 0.83 2byoA1 VAL 204 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.67 2byoA1 ASN 205 H 0.01 0.24 0.06 -0.55 8.53 8.30 2byoA1 ASN 205 HA 0.00 0.14 0.86 -0.75 4.76 5.01 2byoA1 ASN 205 HB2 0.01 0.03 -0.02 -0.04 2.88 2.86 2byoA1 ASN 205 HB3 0.01 0.00 0.16 -0.04 2.79 2.92 2byoA1 ASN 205 HD21 0.00 -0.00 -0.04 -0.04 7.03 6.95 2byoA1 ASN 205 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 2byoA1 VAL 206 H -0.01 0.18 0.01 -0.55 8.24 7.87 2byoA1 VAL 206 HA -0.00 0.22 0.84 -0.75 4.13 4.44 2byoA1 VAL 206 HB -0.02 0.02 -0.10 -0.04 2.12 1.97 2byoA1 VAL 206 HG13 0.01 -0.00 -0.31 -0.04 0.97 0.63 2byoA1 VAL 206 HG23 -0.01 0.02 -0.17 -0.04 0.95 0.75 2byoA1 ASP 207 H -0.02 0.16 -0.09 -0.55 8.40 7.91 2byoA1 ASP 207 HA -0.05 0.17 0.19 -0.75 4.63 4.19 2byoA1 ASP 207 HB2 -0.05 -0.00 0.06 -0.04 2.71 2.68 2byoA1 ASP 207 HB3 -0.06 0.16 0.07 -0.04 2.70 2.83