============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 25 0.900 18.221 12.979 43.254 -99.200 -91.000 TRP 42 1.040 30.912 17.360 56.385 -99.200 -91.000 TRP6 42 1.020 29.781 15.314 56.051 -99.200 -91.000 TRP 45 1.040 33.653 23.714 55.563 -99.200 -91.000 TRP6 45 1.020 34.396 21.497 55.204 -99.200 -91.000 TRP 49 1.040 27.713 26.481 48.345 -99.200 -91.000 TRP6 49 1.020 25.590 25.485 48.044 -99.200 -91.000 HIS 51 0.900 25.390 33.579 55.727 -99.200 -91.000 PHE 81 1.000 30.554 10.091 49.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xtyB1 MET 1 HA 0.03 -0.02 0.22 -0.75 4.52 4.01 1xtyB1 MET 1 HB2 0.00 -0.11 0.06 -0.04 2.15 2.06 1xtyB1 MET 1 HB3 0.02 0.09 -0.08 -0.04 2.03 2.02 1xtyB1 MET 1 HG2 0.02 0.06 0.03 -0.04 2.63 2.70 1xtyB1 MET 1 HG3 0.01 -0.02 0.05 -0.04 2.56 2.56 1xtyB1 MET 1 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 1xtyB1 ILE 2 H 0.08 0.17 0.07 -0.55 8.25 8.02 1xtyB1 ILE 2 HA -0.10 0.09 0.68 -0.75 4.18 4.09 1xtyB1 ILE 2 HB 0.22 0.01 -0.02 -0.04 1.89 2.06 1xtyB1 ILE 2 HG12 0.07 -0.02 -0.11 -0.04 1.49 1.39 1xtyB1 ILE 2 HG13 0.15 0.04 -0.05 -0.04 1.21 1.31 1xtyB1 ILE 2 HG23 -0.04 0.03 -0.28 -0.04 0.93 0.60 1xtyB1 ILE 2 HD13 -0.24 -0.01 -0.21 -0.04 0.88 0.38 1xtyB1 LYS 3 H -0.11 0.63 0.29 -0.55 8.42 8.67 1xtyB1 LYS 3 HA 0.27 0.31 0.87 -0.75 4.32 5.02 1xtyB1 LYS 3 HB2 -0.03 -0.07 -0.06 -0.04 1.87 1.67 1xtyB1 LYS 3 HB3 0.04 0.03 -0.09 -0.04 1.79 1.73 1xtyB1 LYS 3 HG2 0.11 0.13 -0.12 -0.04 1.46 1.54 1xtyB1 LYS 3 HG3 0.04 -0.07 -0.60 -0.04 1.46 0.79 1xtyB1 LYS 3 HD2 0.00 -0.06 -0.12 -0.04 1.69 1.47 1xtyB1 LYS 3 HD3 0.03 -0.01 -0.16 -0.04 1.68 1.51 1xtyB1 LYS 3 HE2 0.01 -0.03 -0.09 -0.04 2.99 2.84 1xtyB1 LYS 3 HE3 0.03 0.03 -0.11 -0.04 2.99 2.91 1xtyB1 MET 4 H 0.17 0.60 0.30 -0.55 8.47 8.99 1xtyB1 MET 4 HA -0.27 0.23 1.03 -0.75 4.52 4.75 1xtyB1 MET 4 HB2 -0.84 -0.03 -0.07 -0.04 2.15 1.18 1xtyB1 MET 4 HB3 0.09 0.04 0.07 -0.04 2.03 2.19 1xtyB1 MET 4 HG2 -0.11 -0.03 -0.30 -0.04 2.63 2.15 1xtyB1 MET 4 HG3 -0.32 0.09 -0.23 -0.04 2.56 2.06 1xtyB1 MET 4 HE3 -0.72 0.04 -0.14 -0.04 2.10 1.24 1xtyB1 VAL 5 H -0.11 0.61 0.32 -0.55 8.24 8.51 1xtyB1 VAL 5 HA -0.01 0.25 1.15 -0.75 4.13 4.76 1xtyB1 VAL 5 HB -0.06 -0.02 0.05 -0.04 2.12 2.06 1xtyB1 VAL 5 HG13 -0.02 0.00 -0.19 -0.04 0.97 0.72 1xtyB1 VAL 5 HG23 -0.04 -0.02 -0.23 -0.04 0.95 0.63 1xtyB1 ILE 6 H -0.00 0.63 0.34 -0.55 8.25 8.67 1xtyB1 ILE 6 HA -0.02 0.29 1.14 -0.75 4.18 4.83 1xtyB1 ILE 6 HB 0.01 -0.04 0.11 -0.04 1.89 1.93 1xtyB1 ILE 6 HG12 0.01 0.00 -0.08 -0.04 1.49 1.38 1xtyB1 ILE 6 HG13 -0.02 0.07 -0.20 -0.04 1.21 1.01 1xtyB1 ILE 6 HG23 0.00 -0.02 -0.22 -0.04 0.93 0.65 1xtyB1 ILE 6 HD13 0.03 -0.01 -0.26 -0.04 0.88 0.61 1xtyB1 VAL 7 H -0.02 0.79 0.30 -0.55 8.24 8.76 1xtyB1 VAL 7 HA -0.01 0.17 0.70 -0.75 4.13 4.23 1xtyB1 VAL 7 HB -0.02 -0.09 0.16 -0.04 2.12 2.13 1xtyB1 VAL 7 HG13 -0.02 -0.01 -0.28 -0.04 0.97 0.63 1xtyB1 VAL 7 HG23 -0.03 0.03 -0.14 -0.04 0.95 0.77 1xtyB1 VAL 8 H -0.00 0.78 0.40 -0.55 8.24 8.87 1xtyB1 VAL 8 HA -0.00 0.15 0.98 -0.75 4.13 4.51 1xtyB1 VAL 8 HB 0.00 0.01 0.09 -0.04 2.12 2.19 1xtyB1 VAL 8 HG13 0.01 0.03 -0.07 -0.04 0.97 0.90 1xtyB1 VAL 8 HG23 0.01 0.01 -0.12 -0.04 0.95 0.81 1xtyB1 ARG 9 H -0.00 0.60 0.34 -0.55 8.46 8.84 1xtyB1 ARG 9 HA -0.00 0.11 0.67 -0.75 4.34 4.36 1xtyB1 ARG 9 HB2 0.00 0.13 0.20 -0.04 1.90 2.19 1xtyB1 ARG 9 HB3 -0.00 -0.19 -0.04 -0.04 1.80 1.53 1xtyB1 ARG 9 HG2 -0.00 -0.07 -0.19 -0.04 1.67 1.37 1xtyB1 ARG 9 HG3 -0.00 0.06 -0.17 -0.04 1.67 1.52 1xtyB1 ARG 9 HD2 -0.00 -0.08 -0.14 -0.04 3.22 2.96 1xtyB1 ARG 9 HD3 -0.00 0.35 0.01 -0.04 3.22 3.54 1xtyB1 SER 10 H -0.00 0.50 0.42 -0.55 8.46 8.84 1xtyB1 SER 10 HA 0.00 0.23 0.85 -0.75 4.49 4.82 1xtyB1 SER 10 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 1xtyB1 SER 10 HB3 -0.00 0.02 -0.00 -0.04 3.93 3.91 1xtyB1 ASP 11 H -0.00 -0.00 -0.02 -0.55 8.40 7.83 1xtyB1 ASP 11 HA -0.00 0.20 0.66 -0.75 4.63 4.74 1xtyB1 ASP 11 HB2 -0.00 -0.00 0.17 -0.04 2.71 2.84 1xtyB1 ASP 11 HB3 -0.00 0.19 0.13 -0.04 2.70 2.98 1xtyB1 ILE 12 H 0.00 0.16 -0.42 -0.55 8.25 7.45 1xtyB1 ILE 12 HA 0.00 0.18 0.86 -0.75 4.18 4.48 1xtyB1 ILE 12 HB 0.00 -0.01 -0.04 -0.04 1.89 1.80 1xtyB1 ILE 12 HG12 0.00 -0.07 -0.10 -0.04 1.49 1.29 1xtyB1 ILE 12 HG13 0.00 0.01 -0.29 -0.04 1.21 0.89 1xtyB1 ILE 12 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.74 1xtyB1 ILE 12 HD13 0.00 0.02 -0.04 -0.04 0.88 0.82 1xtyB1 LYS 13 H 0.00 0.13 0.06 -0.55 8.42 8.06 1xtyB1 LYS 13 HA 0.00 0.15 0.57 -0.75 4.32 4.29 1xtyB1 LYS 13 HB2 0.00 -0.04 0.16 -0.04 1.87 1.95 1xtyB1 LYS 13 HB3 0.00 -0.01 -0.02 -0.04 1.79 1.73 1xtyB1 LYS 13 HG2 0.00 0.04 -0.04 -0.04 1.46 1.43 1xtyB1 LYS 13 HG3 0.00 -0.00 -0.08 -0.04 1.46 1.34 1xtyB1 LYS 13 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 1xtyB1 LYS 13 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 1xtyB1 LYS 13 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1xtyB1 LYS 13 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 1xtyB1 MET 14 H 0.00 0.39 0.23 -0.55 8.47 8.54 1xtyB1 MET 14 HA 0.01 0.03 0.81 -0.75 4.52 4.62 1xtyB1 MET 14 HB2 0.01 0.11 0.05 -0.04 2.15 2.28 1xtyB1 MET 14 HB3 0.01 -0.09 -0.05 -0.04 2.03 1.86 1xtyB1 MET 14 HG2 0.01 -0.01 -0.16 -0.04 2.63 2.43 1xtyB1 MET 14 HG3 0.01 0.04 -0.52 -0.04 2.56 2.05 1xtyB1 MET 14 HE3 0.01 0.04 0.02 -0.04 2.10 2.13 1xtyB1 GLY 15 H 0.01 0.05 0.12 -0.55 8.43 8.07 1xtyB1 GLY 15 HA2 0.00 0.25 0.63 -0.51 4.01 4.39 1xtyB1 GLY 15 HA3 0.00 0.02 0.37 -0.51 4.01 3.90 1xtyB1 LYS 16 H 0.00 0.21 0.17 -0.55 8.42 8.24 1xtyB1 LYS 16 HA 0.01 0.14 0.38 -0.75 4.32 4.09 1xtyB1 LYS 16 HB2 0.00 -0.06 0.19 -0.04 1.87 1.96 1xtyB1 LYS 16 HB3 0.01 0.07 -0.03 -0.04 1.79 1.80 1xtyB1 LYS 16 HG2 0.00 0.06 0.07 -0.04 1.46 1.55 1xtyB1 LYS 16 HG3 0.00 -0.00 0.11 -0.04 1.46 1.53 1xtyB1 LYS 16 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 1xtyB1 LYS 16 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1xtyB1 LYS 16 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1xtyB1 LYS 16 HE3 0.00 0.00 0.03 -0.04 2.99 2.98 1xtyB1 GLY 17 H 0.01 0.10 -0.07 -0.55 8.43 7.93 1xtyB1 GLY 17 HA2 0.01 0.13 0.39 -0.51 4.01 4.03 1xtyB1 GLY 17 HA3 0.01 0.08 0.27 -0.51 4.01 3.86 1xtyB1 LYS 18 H 0.01 0.03 -0.31 -0.55 8.42 7.60 1xtyB1 LYS 18 HA 0.01 0.07 0.40 -0.75 4.32 4.05 1xtyB1 LYS 18 HB2 0.01 -0.08 0.12 -0.04 1.87 1.88 1xtyB1 LYS 18 HB3 0.01 0.09 0.08 -0.04 1.79 1.93 1xtyB1 LYS 18 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 1xtyB1 LYS 18 HG3 0.02 0.03 -0.10 -0.04 1.46 1.37 1xtyB1 LYS 18 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 1xtyB1 LYS 18 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1xtyB1 LYS 18 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1xtyB1 LYS 18 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1xtyB1 ILE 19 H 0.01 0.62 -0.15 -0.55 8.25 8.19 1xtyB1 ILE 19 HA 0.02 0.01 0.34 -0.75 4.18 3.80 1xtyB1 ILE 19 HB 0.01 0.10 0.09 -0.04 1.89 2.05 1xtyB1 ILE 19 HG12 0.01 -0.02 -0.03 -0.04 1.49 1.41 1xtyB1 ILE 19 HG13 0.01 0.07 -0.15 -0.04 1.21 1.10 1xtyB1 ILE 19 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1xtyB1 ILE 19 HD13 0.01 0.00 -0.07 -0.04 0.88 0.77 1xtyB1 ALA 20 H 0.01 0.52 -0.17 -0.55 8.40 8.22 1xtyB1 ALA 20 HA 0.02 0.04 0.38 -0.75 4.34 4.02 1xtyB1 ALA 20 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1xtyB1 ALA 21 H 0.02 0.50 -0.21 -0.55 8.40 8.17 1xtyB1 ALA 21 HA 0.02 0.04 0.43 -0.75 4.34 4.07 1xtyB1 ALA 21 HB3 0.01 0.01 0.09 -0.04 1.41 1.49 1xtyB1 GLN 22 H 0.04 0.55 -0.15 -0.55 8.47 8.37 1xtyB1 GLN 22 HA 0.11 0.02 0.39 -0.75 4.36 4.12 1xtyB1 GLN 22 HB2 0.03 0.13 0.06 -0.04 2.15 2.33 1xtyB1 GLN 22 HB3 0.03 -0.08 -0.08 -0.04 2.02 1.85 1xtyB1 GLN 22 HG2 0.03 0.33 0.02 -0.04 2.40 2.74 1xtyB1 GLN 22 HG3 0.03 -0.04 -0.09 -0.04 2.39 2.24 1xtyB1 GLN 22 HE21 0.08 0.02 -0.24 -0.04 6.97 6.79 1xtyB1 GLN 22 HE22 0.04 -0.02 -0.15 -0.04 7.69 7.51 1xtyB1 VAL 23 H 0.04 0.61 -0.15 -0.55 8.24 8.19 1xtyB1 VAL 23 HA 0.03 0.01 0.36 -0.75 4.13 3.77 1xtyB1 VAL 23 HB 0.03 0.10 0.11 -0.04 2.12 2.32 1xtyB1 VAL 23 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.82 1xtyB1 VAL 23 HG23 0.02 0.04 -0.03 -0.04 0.95 0.94 1xtyB1 ALA 24 H 0.05 0.58 -0.16 -0.55 8.40 8.32 1xtyB1 ALA 24 HA 0.06 0.03 0.40 -0.75 4.34 4.08 1xtyB1 ALA 24 HB3 0.04 0.03 0.08 -0.04 1.41 1.51 1xtyB1 HIS 25 H 0.14 0.39 -0.43 -0.55 8.41 7.96 1xtyB1 HIS 25 HA 0.01 0.01 0.41 -0.75 4.63 4.30 1xtyB1 HIS 25 HB2 0.01 0.14 0.13 -0.04 3.26 3.50 1xtyB1 HIS 25 HB3 0.00 0.12 0.11 -0.04 3.20 3.38 1xtyB1 HIS 25 HD2 0.00 -0.03 -0.04 -0.04 6.97 6.86 1xtyB1 HIS 25 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 1xtyB1 ALA 26 H 0.06 0.48 -0.18 -0.55 8.40 8.21 1xtyB1 ALA 26 HA -0.08 -0.00 0.34 -0.75 4.34 3.85 1xtyB1 ALA 26 HB3 -0.02 0.01 -0.00 -0.04 1.41 1.36 1xtyB1 ALA 27 H 0.04 0.55 -0.18 -0.55 8.40 8.27 1xtyB1 ALA 27 HA -0.02 0.04 0.30 -0.75 4.34 3.91 1xtyB1 ALA 27 HB3 0.11 0.02 0.02 -0.04 1.41 1.52 1xtyB1 VAL 28 H 0.07 0.63 -0.12 -0.55 8.24 8.27 1xtyB1 VAL 28 HA 0.06 0.02 0.43 -0.75 4.13 3.88 1xtyB1 VAL 28 HB 0.08 0.09 0.13 -0.04 2.12 2.38 1xtyB1 VAL 28 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.84 1xtyB1 VAL 28 HG23 0.05 0.01 0.04 -0.04 0.95 1.01 1xtyB1 THR 29 H 0.07 0.57 -0.21 -0.55 8.28 8.15 1xtyB1 THR 29 HA 0.02 -0.02 0.36 -0.75 4.39 4.00 1xtyB1 THR 29 HB -0.05 0.10 0.11 -0.04 4.32 4.43 1xtyB1 THR 29 HG23 -0.08 -0.02 -0.11 -0.04 1.22 0.97 1xtyB1 LEU 30 H -0.06 0.51 -0.30 -0.55 8.37 7.98 1xtyB1 LEU 30 HA -0.15 -0.00 0.31 -0.75 4.35 3.75 1xtyB1 LEU 30 HB2 -0.15 0.10 0.10 -0.04 1.64 1.65 1xtyB1 LEU 30 HB3 -0.24 0.15 -0.06 -0.04 1.64 1.45 1xtyB1 LEU 30 HG -0.12 0.03 -0.08 -0.04 1.64 1.42 1xtyB1 LEU 30 HD13 -0.17 -0.04 -0.37 -0.04 0.93 0.31 1xtyB1 LEU 30 HD23 -0.21 0.04 -0.36 -0.04 0.89 0.32 1xtyB1 VAL 31 H -0.04 0.54 -0.06 -0.55 8.24 8.13 1xtyB1 VAL 31 HA -0.03 0.02 0.39 -0.75 4.13 3.76 1xtyB1 VAL 31 HB 0.06 0.05 0.16 -0.04 2.12 2.35 1xtyB1 VAL 31 HG13 0.10 -0.02 -0.11 -0.04 0.97 0.89 1xtyB1 VAL 31 HG23 0.12 0.04 0.04 -0.04 0.95 1.11 1xtyB1 VAL 32 H 0.01 0.70 -0.08 -0.55 8.24 8.32 1xtyB1 VAL 32 HA 0.03 -0.01 0.42 -0.75 4.13 3.82 1xtyB1 VAL 32 HB 0.02 0.09 0.12 -0.04 2.12 2.31 1xtyB1 VAL 32 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.82 1xtyB1 VAL 32 HG23 0.03 0.01 0.03 -0.04 0.95 0.98 1xtyB1 SER 33 H -0.02 0.61 -0.18 -0.55 8.46 8.33 1xtyB1 SER 33 HA 0.02 -0.02 0.35 -0.75 4.49 4.08 1xtyB1 SER 33 HB2 -0.01 -0.10 0.07 -0.04 3.95 3.87 1xtyB1 SER 33 HB3 -0.05 0.05 0.14 -0.04 3.93 4.03 1xtyB1 ILE 34 H 0.00 0.51 -0.24 -0.55 8.25 7.97 1xtyB1 ILE 34 HA 0.27 -0.03 0.50 -0.75 4.18 4.16 1xtyB1 ILE 34 HB 0.03 0.12 0.14 -0.04 1.89 2.14 1xtyB1 ILE 34 HG12 -0.10 -0.12 -0.01 -0.04 1.49 1.21 1xtyB1 ILE 34 HG13 -0.14 0.22 0.06 -0.04 1.21 1.31 1xtyB1 ILE 34 HG23 0.17 -0.03 -0.26 -0.04 0.93 0.77 1xtyB1 ILE 34 HD13 -0.18 0.01 -0.10 -0.04 0.88 0.57 1xtyB1 ILE 35 H 0.05 0.56 -0.01 -0.55 8.25 8.30 1xtyB1 ILE 35 HA 0.05 -0.01 0.40 -0.75 4.18 3.87 1xtyB1 ILE 35 HB 0.04 0.09 0.17 -0.04 1.89 2.14 1xtyB1 ILE 35 HG12 0.05 -0.07 0.04 -0.04 1.49 1.48 1xtyB1 ILE 35 HG13 0.05 0.21 0.12 -0.04 1.21 1.56 1xtyB1 ILE 35 HG23 0.03 -0.03 -0.06 -0.04 0.93 0.84 1xtyB1 ILE 35 HD13 0.05 -0.04 -0.05 -0.04 0.88 0.80 1xtyB1 ASN 36 H 0.05 0.46 -0.26 -0.55 8.53 8.22 1xtyB1 ASN 36 HA 0.02 0.11 0.66 -0.75 4.76 4.80 1xtyB1 ASN 36 HB2 0.03 0.07 0.06 -0.04 2.88 2.99 1xtyB1 ASN 36 HB3 0.02 -0.09 0.14 -0.04 2.79 2.82 1xtyB1 ASN 36 HD21 0.02 -0.08 -0.02 -0.04 7.03 6.90 1xtyB1 ASN 36 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.64 1xtyB1 SER 37 H 0.07 0.32 -0.49 -0.55 8.46 7.83 1xtyB1 SER 37 HA 0.02 0.08 0.63 -0.75 4.49 4.46 1xtyB1 SER 37 HB2 -0.00 -0.18 0.21 -0.04 3.95 3.94 1xtyB1 SER 37 HB3 0.20 0.29 0.21 -0.04 3.93 4.60 1xtyB1 ASN 38 H -0.10 0.12 0.13 -0.55 8.53 8.13 1xtyB1 ASN 38 HA -0.06 0.25 0.77 -0.75 4.76 4.97 1xtyB1 ASN 38 HB2 -0.08 -0.04 0.21 -0.04 2.88 2.94 1xtyB1 ASN 38 HB3 -0.06 0.07 0.04 -0.04 2.79 2.80 1xtyB1 ASN 38 HD21 -0.07 -0.00 0.02 -0.04 7.03 6.93 1xtyB1 ASN 38 HD22 -0.06 0.03 0.02 -0.04 7.74 7.69 1xtyB1 ASN 39 H -0.14 0.19 -0.17 -0.55 8.53 7.87 1xtyB1 ASN 39 HA -0.33 0.14 0.80 -0.75 4.76 4.61 1xtyB1 ASN 39 HB2 -0.82 0.05 0.11 -0.04 2.88 2.17 1xtyB1 ASN 39 HB3 -0.40 0.03 0.21 -0.04 2.79 2.59 1xtyB1 ASN 39 HD21 -1.22 0.10 0.04 -0.04 7.03 5.91 1xtyB1 ASN 39 HD22 -1.75 0.04 0.02 -0.04 7.74 6.01 1xtyB1 LEU 40 H -0.18 0.28 0.18 -0.55 8.37 8.10 1xtyB1 LEU 40 HA -0.09 0.13 0.35 -0.75 4.35 3.99 1xtyB1 LEU 40 HB2 -0.09 0.08 0.11 -0.04 1.64 1.70 1xtyB1 LEU 40 HB3 -0.13 -0.03 0.15 -0.04 1.64 1.59 1xtyB1 LEU 40 HG -0.10 -0.02 -0.27 -0.04 1.64 1.21 1xtyB1 LEU 40 HD13 -0.04 0.00 0.03 -0.04 0.93 0.87 1xtyB1 LEU 40 HD23 -0.06 0.01 -0.00 -0.04 0.89 0.80 1xtyB1 ARG 41 H -0.29 0.12 -0.05 -0.55 8.46 7.68 1xtyB1 ARG 41 HA -0.39 0.07 0.43 -0.75 4.34 3.70 1xtyB1 ARG 41 HB2 -0.34 0.01 0.13 -0.04 1.90 1.65 1xtyB1 ARG 41 HB3 -0.52 0.02 0.09 -0.04 1.80 1.35 1xtyB1 ARG 41 HG2 -2.03 0.05 -0.14 -0.04 1.67 -0.50 1xtyB1 ARG 41 HG3 -0.78 -0.03 0.07 -0.04 1.67 0.89 1xtyB1 ARG 41 HD2 -0.27 0.08 0.02 -0.04 3.22 3.01 1xtyB1 ARG 41 HD3 -0.02 0.02 0.02 -0.04 3.22 3.20 1xtyB1 TRP 42 H -0.23 0.07 -0.25 -0.55 7.97 7.03 1xtyB1 TRP 42 HA -0.23 0.11 0.44 -0.75 4.62 4.19 1xtyB1 TRP 42 HB2 -0.11 0.10 0.14 -0.04 3.23 3.32 1xtyB1 TRP 42 HB3 -0.02 0.03 0.00 -0.04 3.23 3.20 1xtyB1 TRP 42 HD1 -0.43 -0.08 -0.02 -0.04 7.22 6.65 1xtyB1 TRP 42 HE1 0.11 0.54 0.14 -0.04 10.20 10.95 1xtyB1 TRP 42 HE3 -0.04 0.03 0.02 -0.04 7.59 7.57 1xtyB1 TRP 42 HZ2 0.07 0.07 -0.41 -0.04 7.44 7.13 1xtyB1 TRP 42 HZ3 -0.05 0.03 -0.03 -0.04 7.13 7.03 1xtyB1 TRP 42 HH2 -0.01 0.00 -0.08 -0.04 7.19 7.06 1xtyB1 LYS 43 H 0.05 0.47 -0.14 -0.55 8.42 8.24 1xtyB1 LYS 43 HA 0.10 0.03 0.39 -0.75 4.32 4.09 1xtyB1 LYS 43 HB2 0.00 0.05 0.11 -0.04 1.87 1.99 1xtyB1 LYS 43 HB3 0.04 -0.05 -0.00 -0.04 1.79 1.73 1xtyB1 LYS 43 HG2 0.07 0.02 -0.07 -0.04 1.46 1.43 1xtyB1 LYS 43 HG3 0.07 0.08 -0.00 -0.04 1.46 1.57 1xtyB1 LYS 43 HD2 -0.01 -0.12 -0.16 -0.04 1.69 1.36 1xtyB1 LYS 43 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.57 1xtyB1 LYS 43 HE2 0.03 0.21 0.01 -0.04 2.99 3.20 1xtyB1 LYS 43 HE3 0.00 -0.24 -0.32 -0.04 2.99 2.40 1xtyB1 GLU 44 H -0.07 0.50 -0.21 -0.55 8.60 8.28 1xtyB1 GLU 44 HA 0.06 0.02 0.49 -0.75 4.29 4.11 1xtyB1 GLU 44 HB2 -0.14 0.11 0.17 -0.04 2.09 2.20 1xtyB1 GLU 44 HB3 0.05 -0.06 0.04 -0.04 1.99 1.98 1xtyB1 GLU 44 HG2 0.00 -0.05 0.02 -0.04 2.34 2.28 1xtyB1 GLU 44 HG3 -0.06 0.26 0.08 -0.04 2.34 2.58 1xtyB1 TRP 45 H 0.06 0.53 -0.10 -0.55 7.97 7.92 1xtyB1 TRP 45 HA 0.08 -0.02 0.39 -0.75 4.62 4.32 1xtyB1 TRP 45 HB2 0.04 0.20 0.18 -0.04 3.23 3.61 1xtyB1 TRP 45 HB3 -0.00 -0.06 -0.17 -0.04 3.23 2.96 1xtyB1 TRP 45 HD1 0.07 -0.05 -0.06 -0.04 7.22 7.14 1xtyB1 TRP 45 HE1 0.06 -0.04 0.02 -0.04 10.20 10.20 1xtyB1 TRP 45 HE3 -0.02 0.19 0.16 -0.04 7.59 7.87 1xtyB1 TRP 45 HZ2 0.08 -0.03 0.03 -0.04 7.44 7.48 1xtyB1 TRP 45 HZ3 0.14 0.08 0.09 -0.04 7.13 7.40 1xtyB1 TRP 45 HH2 0.15 0.09 0.03 -0.04 7.19 7.42 1xtyB1 LEU 46 H 0.23 0.57 -0.16 -0.55 8.37 8.47 1xtyB1 LEU 46 HA 0.20 0.01 0.39 -0.75 4.35 4.20 1xtyB1 LEU 46 HB2 0.09 0.07 0.09 -0.04 1.64 1.85 1xtyB1 LEU 46 HB3 0.13 0.11 0.15 -0.04 1.64 1.99 1xtyB1 LEU 46 HG 0.16 -0.03 -0.23 -0.04 1.64 1.49 1xtyB1 LEU 46 HD13 0.25 -0.02 0.04 -0.04 0.93 1.15 1xtyB1 LEU 46 HD23 0.08 0.00 -0.00 -0.04 0.89 0.93 1xtyB1 ASN 47 H 0.13 0.57 -0.15 -0.55 8.53 8.54 1xtyB1 ASN 47 HA -0.02 0.00 0.44 -0.75 4.76 4.43 1xtyB1 ASN 47 HB2 0.07 0.15 0.21 -0.04 2.88 3.27 1xtyB1 ASN 47 HB3 0.00 -0.04 -0.04 -0.04 2.79 2.68 1xtyB1 ASN 47 HD21 0.03 -0.03 -0.00 -0.04 7.03 6.99 1xtyB1 ASN 47 HD22 0.04 -0.02 0.00 -0.04 7.74 7.73 1xtyB1 GLU 48 H 0.19 0.54 -0.19 -0.55 8.60 8.59 1xtyB1 GLU 48 HA 0.20 0.01 0.46 -0.75 4.29 4.21 1xtyB1 GLU 48 HB2 0.24 0.10 0.14 -0.04 2.09 2.53 1xtyB1 GLU 48 HB3 0.18 -0.06 0.02 -0.04 1.99 2.09 1xtyB1 GLU 48 HG2 0.18 -0.06 0.02 -0.04 2.34 2.44 1xtyB1 GLU 48 HG3 0.18 0.05 0.08 -0.04 2.34 2.61 1xtyB1 TRP 49 H 0.35 0.60 -0.22 -0.55 7.97 8.15 1xtyB1 TRP 49 HA 0.02 0.04 0.38 -0.75 4.62 4.31 1xtyB1 TRP 49 HB2 0.03 0.02 0.02 -0.04 3.23 3.26 1xtyB1 TRP 49 HB3 0.02 0.19 0.18 -0.04 3.23 3.58 1xtyB1 TRP 49 HD1 -0.02 0.20 -0.23 -0.04 7.22 7.13 1xtyB1 TRP 49 HE1 -0.02 0.49 -0.16 -0.04 10.20 10.47 1xtyB1 TRP 49 HE3 0.00 0.09 -0.02 -0.04 7.59 7.62 1xtyB1 TRP 49 HZ2 -0.01 0.06 -0.20 -0.04 7.44 7.25 1xtyB1 TRP 49 HZ3 -0.00 -0.02 -0.05 -0.04 7.13 7.01 1xtyB1 TRP 49 HH2 -0.01 -0.04 -0.08 -0.04 7.19 7.02 1xtyB1 LEU 50 H 0.16 0.59 -0.11 -0.55 8.37 8.46 1xtyB1 LEU 50 HA -0.37 -0.02 0.46 -0.75 4.35 3.67 1xtyB1 LEU 50 HB2 -0.14 0.14 0.17 -0.04 1.64 1.76 1xtyB1 LEU 50 HB3 -0.11 -0.05 0.02 -0.04 1.64 1.46 1xtyB1 LEU 50 HG 0.25 0.18 0.07 -0.04 1.64 2.09 1xtyB1 LEU 50 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 1xtyB1 LEU 50 HD23 -0.07 -0.02 -0.00 -0.04 0.89 0.76 1xtyB1 HIS 51 H -0.05 0.47 -0.17 -0.55 8.41 8.11 1xtyB1 HIS 51 HA -0.03 0.01 0.45 -0.75 4.63 4.31 1xtyB1 HIS 51 HB2 0.04 0.11 0.18 -0.04 3.26 3.55 1xtyB1 HIS 51 HB3 0.01 -0.06 0.06 -0.04 3.20 3.17 1xtyB1 HIS 51 HD2 0.00 -0.01 0.00 -0.04 6.97 6.92 1xtyB1 HIS 51 HE1 0.04 -0.05 -0.02 -0.04 7.75 7.68 1xtyB1 GLN 52 H 0.01 0.31 -0.47 -0.55 8.47 7.77 1xtyB1 GLN 52 HA 0.01 0.09 0.75 -0.75 4.36 4.45 1xtyB1 GLN 52 HB2 0.02 0.09 0.18 -0.04 2.15 2.41 1xtyB1 GLN 52 HB3 0.01 -0.06 0.18 -0.04 2.02 2.10 1xtyB1 GLN 52 HG2 0.04 -0.05 0.05 -0.04 2.40 2.40 1xtyB1 GLN 52 HG3 0.09 0.04 -0.04 -0.04 2.39 2.43 1xtyB1 GLN 52 HE21 0.10 -0.07 -0.02 -0.04 6.97 6.93 1xtyB1 GLN 52 HE22 0.10 0.02 -0.01 -0.04 7.69 7.76 1xtyB1 GLY 53 H -0.16 0.36 -0.34 -0.55 8.43 7.74 1xtyB1 GLY 53 HA2 -0.17 -0.01 0.28 -0.51 4.01 3.61 1xtyB1 GLY 53 HA3 -0.13 0.10 0.69 -0.51 4.01 4.15 1xtyB1 GLN 54 H -0.68 0.52 0.11 -0.55 8.47 7.87 1xtyB1 GLN 54 HA -2.73 0.01 0.18 -0.75 4.36 1.06 1xtyB1 GLN 54 HB2 -0.49 0.14 -0.20 -0.04 2.15 1.56 1xtyB1 GLN 54 HB3 -0.90 -0.07 0.13 -0.04 2.02 1.14 1xtyB1 GLN 54 HG2 -1.51 -0.02 -0.06 -0.04 2.40 0.78 1xtyB1 GLN 54 HG3 -0.63 0.01 -0.09 -0.04 2.39 1.64 1xtyB1 GLN 54 HE21 -0.11 -0.04 -0.04 -0.04 6.97 6.73 1xtyB1 GLN 54 HE22 -0.21 0.03 -0.03 -0.04 7.69 7.44 1xtyB1 PRO 55 HA 0.01 0.02 0.45 -0.51 4.44 4.41 1xtyB1 PRO 55 HB2 0.09 -0.05 -0.03 -0.04 2.28 2.24 1xtyB1 PRO 55 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1xtyB1 PRO 55 HG2 0.26 0.04 0.21 -0.04 2.03 2.51 1xtyB1 PRO 55 HG3 0.06 0.04 0.06 -0.04 2.03 2.14 1xtyB1 PRO 55 HD2 -0.42 0.06 0.03 -0.04 3.68 3.31 1xtyB1 PRO 55 HD3 -0.18 0.25 -0.41 -0.04 3.65 3.27 1xtyB1 LYS 56 H 0.08 0.18 0.25 -0.55 8.42 8.38 1xtyB1 LYS 56 HA 0.19 0.31 1.09 -0.75 4.32 5.16 1xtyB1 LYS 56 HB2 0.10 -0.06 0.07 -0.04 1.87 1.94 1xtyB1 LYS 56 HB3 0.11 -0.05 -0.08 -0.04 1.79 1.73 1xtyB1 LYS 56 HG2 0.43 -0.02 -0.15 -0.04 1.46 1.67 1xtyB1 LYS 56 HG3 0.29 0.36 -0.23 -0.04 1.46 1.84 1xtyB1 LYS 56 HD2 0.12 -0.04 -0.04 -0.04 1.69 1.68 1xtyB1 LYS 56 HD3 0.16 -0.08 -0.10 -0.04 1.68 1.62 1xtyB1 LYS 56 HE2 0.17 -0.09 -0.06 -0.04 2.99 2.97 1xtyB1 LYS 56 HE3 0.48 -0.02 -0.08 -0.04 2.99 3.32 1xtyB1 ILE 57 H 0.05 0.70 0.39 -0.55 8.25 8.84 1xtyB1 ILE 57 HA 0.03 0.15 0.92 -0.75 4.18 4.52 1xtyB1 ILE 57 HB 0.00 -0.05 0.12 -0.04 1.89 1.92 1xtyB1 ILE 57 HG12 0.02 0.04 -0.12 -0.04 1.49 1.39 1xtyB1 ILE 57 HG13 0.04 -0.00 -0.23 -0.04 1.21 0.97 1xtyB1 ILE 57 HG23 0.00 -0.00 -0.17 -0.04 0.93 0.72 1xtyB1 ILE 57 HD13 -0.00 -0.00 -0.12 -0.04 0.88 0.71 1xtyB1 ILE 58 H 0.02 0.22 0.13 -0.55 8.25 8.07 1xtyB1 ILE 58 HA 0.01 0.26 1.10 -0.75 4.18 4.80 1xtyB1 ILE 58 HB 0.01 -0.03 0.19 -0.04 1.89 2.03 1xtyB1 ILE 58 HG12 0.03 0.02 -0.14 -0.04 1.49 1.36 1xtyB1 ILE 58 HG13 0.03 -0.02 -0.27 -0.04 1.21 0.91 1xtyB1 ILE 58 HG23 0.01 -0.00 -0.03 -0.04 0.93 0.87 1xtyB1 ILE 58 HD13 0.03 -0.00 -0.04 -0.04 0.88 0.82 1xtyB1 VAL 59 H -0.00 0.50 0.29 -0.55 8.24 8.48 1xtyB1 VAL 59 HA -0.00 0.12 1.02 -0.75 4.13 4.51 1xtyB1 VAL 59 HB -0.01 0.06 -0.05 -0.04 2.12 2.08 1xtyB1 VAL 59 HG13 -0.01 -0.01 -0.40 -0.04 0.97 0.52 1xtyB1 VAL 59 HG23 -0.01 -0.02 -0.17 -0.04 0.95 0.71 1xtyB1 LYS 60 H -0.00 0.60 0.23 -0.55 8.42 8.70 1xtyB1 LYS 60 HA -0.00 0.23 1.09 -0.75 4.32 4.88 1xtyB1 LYS 60 HB2 -0.00 -0.00 0.05 -0.04 1.87 1.87 1xtyB1 LYS 60 HB3 -0.00 -0.05 -0.17 -0.04 1.79 1.53 1xtyB1 LYS 60 HG2 -0.00 0.20 -0.18 -0.04 1.46 1.44 1xtyB1 LYS 60 HG3 -0.00 -0.09 -0.18 -0.04 1.46 1.15 1xtyB1 LYS 60 HD2 -0.00 -0.04 -0.09 -0.04 1.69 1.52 1xtyB1 LYS 60 HD3 -0.00 -0.06 -0.08 -0.04 1.68 1.49 1xtyB1 LYS 60 HE2 -0.00 0.15 -0.09 -0.04 2.99 3.01 1xtyB1 LYS 60 HE3 -0.00 -0.07 -0.07 -0.04 2.99 2.81 1xtyB1 VAL 61 H -0.01 0.61 0.36 -0.55 8.24 8.65 1xtyB1 VAL 61 HA -0.01 0.18 0.77 -0.75 4.13 4.32 1xtyB1 VAL 61 HB -0.01 -0.12 0.07 -0.04 2.12 2.02 1xtyB1 VAL 61 HG13 -0.01 0.03 -0.23 -0.04 0.97 0.72 1xtyB1 VAL 61 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 1xtyB1 ASN 62 H -0.01 0.21 0.14 -0.55 8.53 8.32 1xtyB1 ASN 62 HA -0.00 0.07 1.01 -0.75 4.76 5.08 1xtyB1 ASN 62 HB2 -0.00 0.05 0.19 -0.04 2.88 3.07 1xtyB1 ASN 62 HB3 -0.00 0.06 0.02 -0.04 2.79 2.83 1xtyB1 ASN 62 HD21 -0.00 0.03 0.01 -0.04 7.03 7.02 1xtyB1 ASN 62 HD22 -0.00 0.04 0.02 -0.04 7.74 7.75 1xtyB1 SER 63 H -0.01 0.21 -0.14 -0.55 8.46 7.98 1xtyB1 SER 63 HA -0.00 0.21 0.61 -0.75 4.49 4.55 1xtyB1 SER 63 HB2 -0.01 -0.01 0.16 -0.04 3.95 4.05 1xtyB1 SER 63 HB3 -0.01 0.20 -0.19 -0.04 3.93 3.89 1xtyB1 LEU 64 H -0.00 0.26 0.16 -0.55 8.37 8.23 1xtyB1 LEU 64 HA -0.01 0.15 0.47 -0.75 4.35 4.21 1xtyB1 LEU 64 HB2 -0.00 0.08 0.11 -0.04 1.64 1.79 1xtyB1 LEU 64 HB3 -0.00 0.00 0.13 -0.04 1.64 1.73 1xtyB1 LEU 64 HG -0.01 -0.02 -0.21 -0.04 1.64 1.36 1xtyB1 LEU 64 HD13 -0.00 0.01 0.05 -0.04 0.93 0.95 1xtyB1 LEU 64 HD23 -0.00 0.02 0.01 -0.04 0.89 0.88 1xtyB1 ASP 65 H -0.01 0.10 -0.08 -0.55 8.40 7.86 1xtyB1 ASP 65 HA -0.01 0.12 0.36 -0.75 4.63 4.34 1xtyB1 ASP 65 HB2 -0.01 -0.04 0.03 -0.04 2.71 2.65 1xtyB1 ASP 65 HB3 -0.01 0.09 -0.03 -0.04 2.70 2.71 1xtyB1 GLU 66 H -0.01 0.07 -0.43 -0.55 8.60 7.68 1xtyB1 GLU 66 HA -0.02 0.11 0.39 -0.75 4.29 4.02 1xtyB1 GLU 66 HB2 -0.01 -0.06 0.07 -0.04 2.09 2.06 1xtyB1 GLU 66 HB3 -0.02 0.07 -0.08 -0.04 1.99 1.92 1xtyB1 GLU 66 HG2 -0.02 0.10 0.02 -0.04 2.34 2.39 1xtyB1 GLU 66 HG3 -0.01 0.03 0.01 -0.04 2.34 2.32 1xtyB1 ILE 67 H -0.02 0.23 -0.29 -0.55 8.25 7.62 1xtyB1 ILE 67 HA -0.02 0.05 0.31 -0.75 4.18 3.76 1xtyB1 ILE 67 HB -0.01 0.18 0.14 -0.04 1.89 2.15 1xtyB1 ILE 67 HG12 -0.01 0.03 0.00 -0.04 1.49 1.47 1xtyB1 ILE 67 HG13 -0.01 -0.00 -0.13 -0.04 1.21 1.03 1xtyB1 ILE 67 HG23 -0.01 -0.00 -0.23 -0.04 0.93 0.64 1xtyB1 ILE 67 HD13 -0.01 -0.01 -0.19 -0.04 0.88 0.63 1xtyB1 ILE 68 H -0.02 0.41 -0.16 -0.55 8.25 7.93 1xtyB1 ILE 68 HA -0.04 0.04 0.39 -0.75 4.18 3.81 1xtyB1 ILE 68 HB -0.02 0.10 0.09 -0.04 1.89 2.01 1xtyB1 ILE 68 HG12 -0.01 0.20 0.05 -0.04 1.49 1.68 1xtyB1 ILE 68 HG13 -0.01 -0.03 -0.02 -0.04 1.21 1.11 1xtyB1 ILE 68 HG23 -0.03 -0.00 -0.05 -0.04 0.93 0.81 1xtyB1 ILE 68 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 1xtyB1 SER 69 H -0.03 0.43 -0.23 -0.55 8.46 8.09 1xtyB1 SER 69 HA -0.04 0.02 0.42 -0.75 4.49 4.14 1xtyB1 SER 69 HB2 -0.03 0.11 0.17 -0.04 3.95 4.16 1xtyB1 SER 69 HB3 -0.03 -0.00 0.02 -0.04 3.93 3.87 1xtyB1 ARG 70 H -0.05 0.52 -0.12 -0.55 8.46 8.26 1xtyB1 ARG 70 HA -0.06 0.07 0.42 -0.75 4.34 4.02 1xtyB1 ARG 70 HB2 -0.05 0.05 0.02 -0.04 1.90 1.87 1xtyB1 ARG 70 HB3 -0.05 -0.01 -0.03 -0.04 1.80 1.66 1xtyB1 ARG 70 HG2 -0.04 0.30 0.12 -0.04 1.67 2.01 1xtyB1 ARG 70 HG3 -0.03 -0.09 -0.07 -0.04 1.67 1.43 1xtyB1 ARG 70 HD2 -0.03 0.14 -0.03 -0.04 3.22 3.26 1xtyB1 ARG 70 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1xtyB1 ALA 71 H -0.10 0.48 -0.22 -0.55 8.40 8.01 1xtyB1 ALA 71 HA -0.31 0.03 0.38 -0.75 4.34 3.69 1xtyB1 ALA 71 HB3 -0.20 0.02 0.05 -0.04 1.41 1.24 1xtyB1 LYS 72 H -0.14 0.52 -0.23 -0.55 8.42 8.01 1xtyB1 LYS 72 HA -0.16 -0.00 0.41 -0.75 4.32 3.81 1xtyB1 LYS 72 HB2 -0.08 0.07 0.15 -0.04 1.87 1.98 1xtyB1 LYS 72 HB3 -0.07 0.16 0.16 -0.04 1.79 2.00 1xtyB1 LYS 72 HG2 -0.05 -0.04 0.05 -0.04 1.46 1.37 1xtyB1 LYS 72 HG3 -0.04 -0.03 0.01 -0.04 1.46 1.35 1xtyB1 LYS 72 HD2 -0.04 0.04 -0.15 -0.04 1.69 1.49 1xtyB1 LYS 72 HD3 -0.05 -0.05 -0.27 -0.04 1.68 1.26 1xtyB1 LYS 72 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1xtyB1 LYS 72 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.89 1xtyB1 LYS 73 H -0.10 0.45 -0.15 -0.55 8.42 8.06 1xtyB1 LYS 73 HA -0.05 -0.00 0.39 -0.75 4.32 3.91 1xtyB1 LYS 73 HB2 -0.07 0.11 0.17 -0.04 1.87 2.03 1xtyB1 LYS 73 HB3 -0.04 -0.01 -0.03 -0.04 1.79 1.67 1xtyB1 LYS 73 HG2 -0.04 -0.05 0.04 -0.04 1.46 1.36 1xtyB1 LYS 73 HG3 -0.04 0.00 0.01 -0.04 1.46 1.39 1xtyB1 LYS 73 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.60 1xtyB1 LYS 73 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.57 1xtyB1 LYS 73 HE2 -0.03 0.02 0.05 -0.04 2.99 2.99 1xtyB1 LYS 73 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.84 1xtyB1 ALA 74 H -0.16 0.54 -0.20 -0.55 8.40 8.04 1xtyB1 ALA 74 HA -0.04 0.02 0.36 -0.75 4.34 3.92 1xtyB1 ALA 74 HB3 -0.15 0.03 0.02 -0.04 1.41 1.26 1xtyB1 GLU 75 H -0.32 0.59 -0.15 -0.55 8.60 8.17 1xtyB1 GLU 75 HA 0.14 0.05 0.43 -0.75 4.29 4.15 1xtyB1 GLU 75 HB2 -0.47 -0.02 0.10 -0.04 2.09 1.67 1xtyB1 GLU 75 HB3 -0.19 0.12 0.21 -0.04 1.99 2.09 1xtyB1 GLU 75 HG2 0.14 -0.03 -0.00 -0.04 2.34 2.40 1xtyB1 GLU 75 HG3 0.09 -0.06 -0.00 -0.04 2.34 2.33 1xtyB1 THR 76 H -0.04 0.61 -0.08 -0.55 8.28 8.22 1xtyB1 THR 76 HA 0.03 -0.01 0.42 -0.75 4.39 4.08 1xtyB1 THR 76 HB -0.01 0.11 0.11 -0.04 4.32 4.49 1xtyB1 THR 76 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.12 1xtyB1 MET 77 H 0.03 0.40 -0.44 -0.55 8.47 7.91 1xtyB1 MET 77 HA 0.07 0.07 0.62 -0.75 4.52 4.53 1xtyB1 MET 77 HB2 0.04 0.08 0.08 -0.04 2.15 2.32 1xtyB1 MET 77 HB3 0.07 -0.10 0.11 -0.04 2.03 2.07 1xtyB1 MET 77 HG2 0.03 -0.07 -0.03 -0.04 2.63 2.51 1xtyB1 MET 77 HG3 0.01 0.12 0.00 -0.04 2.56 2.65 1xtyB1 MET 77 HE3 0.00 -0.03 0.01 -0.04 2.10 2.05 1xtyB1 ASN 78 H 0.14 0.40 -0.58 -0.55 8.53 7.95 1xtyB1 ASN 78 HA 0.30 0.06 0.31 -0.75 4.76 4.68 1xtyB1 ASN 78 HB2 0.21 0.11 -0.07 -0.04 2.88 3.08 1xtyB1 ASN 78 HB3 0.21 -0.12 0.19 -0.04 2.79 3.03 1xtyB1 ASN 78 HD21 0.06 -0.04 -0.03 -0.04 7.03 6.99 1xtyB1 ASN 78 HD22 0.09 -0.01 -0.15 -0.04 7.74 7.63 1xtyB1 LEU 79 H 0.23 0.51 -0.09 -0.55 8.37 8.48 1xtyB1 LEU 79 HA 0.31 0.15 0.83 -0.75 4.35 4.88 1xtyB1 LEU 79 HB2 0.04 -0.04 -0.05 -0.04 1.64 1.55 1xtyB1 LEU 79 HB3 -0.04 -0.03 0.02 -0.04 1.64 1.55 1xtyB1 LEU 79 HG 0.10 0.05 -0.22 -0.04 1.64 1.53 1xtyB1 LEU 79 HD13 -0.06 -0.04 -0.16 -0.04 0.93 0.64 1xtyB1 LEU 79 HD23 0.15 0.01 -0.11 -0.04 0.89 0.90 1xtyB1 PRO 80 HA -0.85 0.04 0.46 -0.51 4.44 3.59 1xtyB1 PRO 80 HB2 -0.53 0.19 -0.01 -0.04 2.28 1.89 1xtyB1 PRO 80 HB3 -0.95 0.03 0.05 -0.04 2.02 1.10 1xtyB1 PRO 80 HG2 -0.70 0.12 -0.05 -0.04 2.03 1.36 1xtyB1 PRO 80 HG3 -2.85 -0.02 0.04 -0.04 2.03 -0.83 1xtyB1 PRO 80 HD2 -0.34 -0.02 0.15 -0.04 3.68 3.44 1xtyB1 PRO 80 HD3 -0.41 0.15 0.23 -0.04 3.65 3.58 1xtyB1 PHE 81 H -0.46 0.25 0.24 -0.55 8.34 7.82 1xtyB1 PHE 81 HA -0.16 0.28 0.72 -0.75 4.62 4.71 1xtyB1 PHE 81 HB2 -0.08 -0.01 0.12 -0.04 3.15 3.15 1xtyB1 PHE 81 HB3 -0.09 0.06 -0.24 -0.04 3.06 2.74 1xtyB1 PHE 81 HD2 -0.03 0.11 -0.21 -0.04 7.28 7.11 1xtyB1 PHE 81 HE2 0.02 -0.03 -0.04 -0.04 7.38 7.30 1xtyB1 PHE 81 HZ 0.02 -0.03 -0.02 -0.04 7.32 7.25 1xtyB1 SER 82 H 0.06 0.55 0.31 -0.55 8.46 8.84 1xtyB1 SER 82 HA -0.16 0.15 0.83 -0.75 4.49 4.56 1xtyB1 SER 82 HB2 -0.12 0.01 -0.05 -0.04 3.95 3.75 1xtyB1 SER 82 HB3 -0.14 0.10 -0.20 -0.04 3.93 3.65 1xtyB1 ILE 83 H 0.01 0.23 0.12 -0.55 8.25 8.06 1xtyB1 ILE 83 HA 0.03 0.17 0.94 -0.75 4.18 4.56 1xtyB1 ILE 83 HB 0.06 0.01 0.17 -0.04 1.89 2.08 1xtyB1 ILE 83 HG12 0.08 0.02 -0.04 -0.04 1.49 1.51 1xtyB1 ILE 83 HG13 0.28 -0.03 -0.10 -0.04 1.21 1.32 1xtyB1 ILE 83 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 1xtyB1 ILE 83 HD13 0.09 0.00 -0.03 -0.04 0.88 0.90 1xtyB1 ILE 84 H -0.04 0.62 0.32 -0.55 8.25 8.60 1xtyB1 ILE 84 HA -0.16 0.17 0.79 -0.75 4.18 4.22 1xtyB1 ILE 84 HB -0.07 -0.10 0.12 -0.04 1.89 1.80 1xtyB1 ILE 84 HG12 -0.12 0.04 -0.20 -0.04 1.49 1.18 1xtyB1 ILE 84 HG13 -0.14 0.01 -0.14 -0.04 1.21 0.91 1xtyB1 ILE 84 HG23 -0.16 0.00 -0.17 -0.04 0.93 0.56 1xtyB1 ILE 84 HD13 -0.50 0.04 -0.27 -0.04 0.88 0.10 1xtyB1 GLU 85 H -0.06 0.26 0.18 -0.55 8.60 8.44 1xtyB1 GLU 85 HA -0.00 0.24 0.88 -0.75 4.29 4.65 1xtyB1 GLU 85 HB2 0.00 0.01 -0.01 -0.04 2.09 2.06 1xtyB1 GLU 85 HB3 0.01 -0.10 -0.28 -0.04 1.99 1.58 1xtyB1 GLU 85 HG2 -0.00 -0.03 -0.35 -0.04 2.34 1.92 1xtyB1 GLU 85 HG3 -0.01 0.01 -0.33 -0.04 2.34 1.97 1xtyB1 ASP 86 H 0.02 0.69 0.18 -0.55 8.40 8.74 1xtyB1 ASP 86 HA 0.05 0.04 0.41 -0.75 4.63 4.37 1xtyB1 ASP 86 HB2 0.02 0.13 0.10 -0.04 2.71 2.91 1xtyB1 ASP 86 HB3 0.02 0.09 0.02 -0.04 2.70 2.78 1xtyB1 ALA 87 H 0.04 0.10 0.16 -0.55 8.40 8.15 1xtyB1 ALA 87 HA 0.03 0.22 0.69 -0.75 4.34 4.52 1xtyB1 ALA 87 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1xtyB1 GLY 88 H 0.02 -0.07 -0.28 -0.55 8.43 7.55 1xtyB1 GLY 88 HA2 0.01 0.33 0.11 -0.51 4.01 3.95 1xtyB1 GLY 88 HA3 0.01 0.09 0.33 -0.51 4.01 3.93 1xtyB1 LYS 89 H 0.01 -0.10 -0.15 -0.55 8.42 7.63 1xtyB1 LYS 89 HA 0.00 0.25 0.68 -0.75 4.32 4.50 1xtyB1 LYS 89 HB2 0.00 -0.10 -0.01 -0.04 1.87 1.72 1xtyB1 LYS 89 HB3 0.00 0.02 0.07 -0.04 1.79 1.84 1xtyB1 LYS 89 HG2 0.01 -0.08 -0.21 -0.04 1.46 1.13 1xtyB1 LYS 89 HG3 0.00 -0.01 -0.04 -0.04 1.46 1.37 1xtyB1 LYS 89 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.62 1xtyB1 LYS 89 HD3 0.00 0.13 -0.14 -0.04 1.68 1.63 1xtyB1 LYS 89 HE2 0.01 0.11 -0.04 -0.04 2.99 3.02 1xtyB1 LYS 89 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 1xtyB1 THR 90 H 0.01 -0.04 -0.17 -0.55 8.28 7.53 1xtyB1 THR 90 HA 0.00 0.27 0.79 -0.75 4.39 4.70 1xtyB1 THR 90 HB 0.01 0.05 -0.08 -0.04 4.32 4.25 1xtyB1 THR 90 HG23 0.01 -0.06 -0.03 -0.04 1.22 1.09 1xtyB1 GLN 91 H 0.01 0.07 0.10 -0.55 8.47 8.10 1xtyB1 GLN 91 HA 0.00 0.09 0.32 -0.75 4.36 4.02 1xtyB1 GLN 91 HB2 0.01 -0.08 0.15 -0.04 2.15 2.19 1xtyB1 GLN 91 HB3 0.00 0.04 0.01 -0.04 2.02 2.03 1xtyB1 GLN 91 HG2 0.00 0.06 0.06 -0.04 2.40 2.48 1xtyB1 GLN 91 HG3 0.00 -0.05 0.11 -0.04 2.39 2.42 1xtyB1 GLN 91 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 1xtyB1 GLN 91 HE22 0.00 0.00 0.03 -0.04 7.69 7.69 1xtyB1 LEU 92 H 0.01 -0.07 -0.18 -0.55 8.37 7.58 1xtyB1 LEU 92 HA 0.01 0.04 0.40 -0.75 4.35 4.05 1xtyB1 LEU 92 HB2 0.01 -0.15 -0.01 -0.04 1.64 1.45 1xtyB1 LEU 92 HB3 0.01 0.10 -0.03 -0.04 1.64 1.68 1xtyB1 LEU 92 HG 0.01 0.01 0.04 -0.04 1.64 1.66 1xtyB1 LEU 92 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.81 1xtyB1 LEU 92 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1xtyB1 GLU 93 H 0.01 0.04 0.17 -0.55 8.60 8.27 1xtyB1 GLU 93 HA 0.01 0.21 0.54 -0.75 4.29 4.30 1xtyB1 GLU 93 HB2 0.01 -0.10 0.09 -0.04 2.09 2.04 1xtyB1 GLU 93 HB3 0.01 0.13 0.05 -0.04 1.99 2.14 1xtyB1 GLU 93 HG2 0.00 -0.01 0.09 -0.04 2.34 2.38 1xtyB1 GLU 93 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 1xtyB1 PRO 94 HA 0.02 -0.09 0.06 -0.51 4.44 3.92 1xtyB1 PRO 94 HB2 0.01 0.01 -0.07 -0.04 2.28 2.19 1xtyB1 PRO 94 HB3 0.01 0.10 -0.20 -0.04 2.02 1.89 1xtyB1 PRO 94 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 1xtyB1 PRO 94 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1xtyB1 PRO 94 HD2 0.01 0.08 0.18 -0.04 3.68 3.90 1xtyB1 PRO 94 HD3 0.01 0.21 0.28 -0.04 3.65 4.11 1xtyB1 GLY 95 H 0.02 0.62 0.14 -0.55 8.43 8.66 1xtyB1 GLY 95 HA2 0.01 0.01 0.28 -0.51 4.01 3.81 1xtyB1 GLY 95 HA3 0.01 0.15 0.54 -0.51 4.01 4.20 1xtyB1 THR 96 H 0.01 0.31 -0.27 -0.55 8.28 7.79 1xtyB1 THR 96 HA 0.01 0.08 0.50 -0.75 4.39 4.22 1xtyB1 THR 96 HB 0.01 -0.12 0.08 -0.04 4.32 4.25 1xtyB1 THR 96 HG23 0.00 0.02 -0.16 -0.04 1.22 1.05 1xtyB1 ILE 97 H 0.00 0.13 0.20 -0.55 8.25 8.03 1xtyB1 ILE 97 HA -0.00 0.22 0.63 -0.75 4.18 4.27 1xtyB1 ILE 97 HB 0.00 -0.09 0.16 -0.04 1.89 1.92 1xtyB1 ILE 97 HG12 0.00 0.06 -0.09 -0.04 1.49 1.42 1xtyB1 ILE 97 HG13 0.00 0.06 0.07 -0.04 1.21 1.30 1xtyB1 ILE 97 HG23 -0.00 0.01 -0.17 -0.04 0.93 0.72 1xtyB1 ILE 97 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.81 1xtyB1 THR 98 H -0.01 0.58 0.38 -0.55 8.28 8.68 1xtyB1 THR 98 HA 0.00 0.15 0.93 -0.75 4.39 4.72 1xtyB1 THR 98 HB 0.01 -0.03 -0.02 -0.04 4.32 4.24 1xtyB1 THR 98 HG23 0.01 0.03 -0.13 -0.04 1.22 1.09 1xtyB1 CYS 99 H -0.01 0.30 0.30 -0.55 8.50 8.54 1xtyB1 CYS 99 HA -0.01 0.17 0.66 -0.75 4.58 4.66 1xtyB1 CYS 99 HB2 -0.01 0.11 -0.02 -0.04 2.97 3.02 1xtyB1 CYS 99 HB3 0.00 0.01 -0.13 -0.04 2.97 2.81 1xtyB1 LEU 100 H -0.01 0.62 0.35 -0.55 8.37 8.78 1xtyB1 LEU 100 HA 0.00 0.31 1.13 -0.75 4.35 5.04 1xtyB1 LEU 100 HB2 -0.00 -0.04 -0.03 -0.04 1.64 1.53 1xtyB1 LEU 100 HB3 -0.01 -0.06 0.14 -0.04 1.64 1.66 1xtyB1 LEU 100 HG 0.00 0.05 -0.43 -0.04 1.64 1.22 1xtyB1 LEU 100 HD13 0.08 0.04 -0.08 -0.04 0.93 0.93 1xtyB1 LEU 100 HD23 -0.05 0.03 -0.17 -0.04 0.89 0.66 1xtyB1 GLY 101 H -0.01 0.62 0.40 -0.55 8.43 8.89 1xtyB1 GLY 101 HA2 -0.04 0.24 1.11 -0.51 4.01 4.81 1xtyB1 GLY 101 HA3 -0.05 0.01 0.31 -0.51 4.01 3.77 1xtyB1 ILE 102 H -0.08 0.65 0.34 -0.55 8.25 8.61 1xtyB1 ILE 102 HA -0.06 0.29 1.00 -0.75 4.18 4.66 1xtyB1 ILE 102 HB -0.08 -0.08 0.09 -0.04 1.89 1.78 1xtyB1 ILE 102 HG12 -0.00 0.07 -0.10 -0.04 1.49 1.42 1xtyB1 ILE 102 HG13 -0.03 -0.12 -0.62 -0.04 1.21 0.41 1xtyB1 ILE 102 HG23 -0.08 0.02 -0.11 -0.04 0.93 0.72 1xtyB1 ILE 102 HD13 -0.06 -0.02 -0.16 -0.04 0.88 0.61 1xtyB1 GLY 103 H -0.21 0.67 0.17 -0.55 8.43 8.52 1xtyB1 GLY 103 HA2 -0.27 0.10 0.06 -0.51 4.01 3.39 1xtyB1 GLY 103 HA3 -0.31 0.14 0.84 -0.51 4.01 4.17 1xtyB1 PRO 104 HA -0.53 0.29 0.31 -0.51 4.44 4.00 1xtyB1 PRO 104 HB2 -0.27 -0.01 -0.24 -0.04 2.28 1.73 1xtyB1 PRO 104 HB3 -1.05 0.03 -0.18 -0.04 2.02 0.78 1xtyB1 PRO 104 HG2 -0.84 0.01 0.01 -0.04 2.03 1.17 1xtyB1 PRO 104 HG3 -2.29 0.03 -0.06 -0.04 2.03 -0.33 1xtyB1 PRO 104 HD2 -0.33 0.04 0.09 -0.04 3.68 3.45 1xtyB1 PRO 104 HD3 -0.57 0.14 0.40 -0.04 3.65 3.58 1xtyB1 ALA 105 H -0.34 0.63 0.33 -0.55 8.40 8.47 1xtyB1 ALA 105 HA -1.11 0.13 0.63 -0.75 4.34 3.24 1xtyB1 ALA 105 HB3 -0.53 0.02 -0.02 -0.04 1.41 0.84 1xtyB1 PRO 106 HA -0.27 0.23 0.51 -0.51 4.44 4.40 1xtyB1 PRO 106 HB2 -0.26 -0.13 0.12 -0.04 2.28 1.97 1xtyB1 PRO 106 HB3 -0.16 0.09 0.11 -0.04 2.02 2.02 1xtyB1 PRO 106 HG2 -0.27 0.06 0.09 -0.04 2.03 1.87 1xtyB1 PRO 106 HG3 -0.47 0.08 0.07 -0.04 2.03 1.68 1xtyB1 PRO 106 HD2 -1.41 0.12 0.22 -0.04 3.68 2.58 1xtyB1 PRO 106 HD3 -3.04 0.16 0.21 -0.04 3.65 0.94 1xtyB1 GLU 107 H -0.11 0.83 0.41 -0.55 8.60 9.18 1xtyB1 GLU 107 HA -0.09 0.02 0.38 -0.75 4.29 3.85 1xtyB1 GLU 107 HB2 -0.03 0.11 0.08 -0.04 2.09 2.21 1xtyB1 GLU 107 HB3 -0.04 0.01 0.18 -0.04 1.99 2.10 1xtyB1 GLU 107 HG2 -0.03 -0.03 -0.30 -0.04 2.34 1.93 1xtyB1 GLU 107 HG3 -0.03 -0.06 -0.04 -0.04 2.34 2.17 1xtyB1 ASN 108 H -0.07 0.14 -0.16 -0.55 8.53 7.90 1xtyB1 ASN 108 HA -0.04 0.06 0.39 -0.75 4.76 4.42 1xtyB1 ASN 108 HB2 -0.04 -0.01 0.04 -0.04 2.88 2.83 1xtyB1 ASN 108 HB3 -0.03 0.04 -0.05 -0.04 2.79 2.72 1xtyB1 ASN 108 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.99 1xtyB1 ASN 108 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 1xtyB1 LEU 109 H -0.12 0.23 -0.25 -0.55 8.37 7.69 1xtyB1 LEU 109 HA -0.05 0.08 0.47 -0.75 4.35 4.09 1xtyB1 LEU 109 HB2 -0.22 0.10 0.07 -0.04 1.64 1.55 1xtyB1 LEU 109 HB3 -0.08 0.05 -0.01 -0.04 1.64 1.55 1xtyB1 LEU 109 HG -0.09 -0.11 0.02 -0.04 1.64 1.42 1xtyB1 LEU 109 HD13 -0.10 0.02 0.04 -0.04 0.93 0.85 1xtyB1 LEU 109 HD23 0.01 0.01 -0.02 -0.04 0.89 0.86 1xtyB1 VAL 110 H -0.14 0.46 -0.16 -0.55 8.24 7.84 1xtyB1 VAL 110 HA -0.09 0.07 0.34 -0.75 4.13 3.69 1xtyB1 VAL 110 HB -0.10 0.07 0.03 -0.04 2.12 2.08 1xtyB1 VAL 110 HG13 -0.08 -0.03 -0.23 -0.04 0.97 0.60 1xtyB1 VAL 110 HG23 -0.19 0.06 -0.12 -0.04 0.95 0.67 1xtyB1 ASP 111 H -0.06 0.78 -0.04 -0.55 8.40 8.53 1xtyB1 ASP 111 HA -0.04 -0.06 0.37 -0.75 4.63 4.14 1xtyB1 ASP 111 HB2 -0.03 0.09 0.05 -0.04 2.71 2.78 1xtyB1 ASP 111 HB3 -0.03 -0.04 0.03 -0.04 2.70 2.62 1xtyB1 SER 112 H -0.04 0.40 -0.56 -0.55 8.46 7.71 1xtyB1 SER 112 HA -0.02 0.01 0.41 -0.75 4.49 4.13 1xtyB1 SER 112 HB2 -0.02 -0.08 0.09 -0.04 3.95 3.90 1xtyB1 SER 112 HB3 -0.02 0.12 0.14 -0.04 3.93 4.12 1xtyB1 ILE 113 H -0.04 0.37 -0.48 -0.55 8.25 7.55 1xtyB1 ILE 113 HA -0.03 0.15 0.81 -0.75 4.18 4.35 1xtyB1 ILE 113 HB -0.05 0.13 0.11 -0.04 1.89 2.04 1xtyB1 ILE 113 HG12 -0.04 -0.04 -0.16 -0.04 1.49 1.21 1xtyB1 ILE 113 HG13 -0.04 0.11 -0.11 -0.04 1.21 1.13 1xtyB1 ILE 113 HG23 -0.05 -0.03 -0.08 -0.04 0.93 0.72 1xtyB1 ILE 113 HD13 -0.05 -0.00 -0.15 -0.04 0.88 0.64 1xtyB1 THR 114 H -0.04 0.37 0.11 -0.55 8.28 8.18 1xtyB1 THR 114 HA -0.03 0.21 0.98 -0.75 4.39 4.81 1xtyB1 THR 114 HB -0.02 -0.05 0.03 -0.04 4.32 4.23 1xtyB1 THR 114 HG23 -0.04 0.00 -0.22 -0.04 1.22 0.92 1xtyB1 GLY 115 H -0.03 0.60 0.04 -0.55 8.43 8.49 1xtyB1 GLY 115 HA2 -0.02 0.01 0.32 -0.51 4.01 3.81 1xtyB1 GLY 115 HA3 -0.02 0.13 0.35 -0.51 4.01 3.96 1xtyB1 ASP 116 H -0.02 0.07 -0.58 -0.55 8.40 7.33 1xtyB1 ASP 116 HA -0.01 0.15 0.65 -0.75 4.63 4.66 1xtyB1 ASP 116 HB2 -0.01 -0.04 0.08 -0.04 2.71 2.69 1xtyB1 ASP 116 HB3 -0.01 0.00 -0.03 -0.04 2.70 2.61 1xtyB1 LEU 117 H -0.01 0.55 -0.17 -0.55 8.37 8.19 1xtyB1 LEU 117 HA -0.01 0.06 0.76 -0.75 4.35 4.41 1xtyB1 LEU 117 HB2 -0.01 0.07 0.05 -0.04 1.64 1.71 1xtyB1 LEU 117 HB3 -0.01 0.07 0.09 -0.04 1.64 1.75 1xtyB1 LEU 117 HG -0.02 -0.03 -0.00 -0.04 1.64 1.55 1xtyB1 LEU 117 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1xtyB1 LEU 117 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 1xtyB1 LYS 118 H -0.01 0.11 0.22 -0.55 8.42 8.19 1xtyB1 LYS 118 HA -0.00 0.12 0.61 -0.75 4.32 4.30 1xtyB1 LYS 118 HB2 -0.00 -0.05 0.10 -0.04 1.87 1.87 1xtyB1 LYS 118 HB3 -0.00 0.07 0.09 -0.04 1.79 1.90 1xtyB1 LYS 118 HG2 -0.00 0.04 0.02 -0.04 1.46 1.47 1xtyB1 LYS 118 HG3 -0.01 -0.00 0.08 -0.04 1.46 1.50 1xtyB1 LYS 118 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 1xtyB1 LYS 118 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 1xtyB1 LYS 118 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1xtyB1 LYS 118 HE3 -0.00 0.00 0.03 -0.04 2.99 2.97 1xtyB1 LEU 119 H -0.00 0.09 0.18 -0.55 8.37 8.10 1xtyB1 LEU 119 HA -0.00 0.12 0.55 -0.75 4.35 4.27 1xtyB1 LEU 119 HB2 0.00 -0.06 0.13 -0.04 1.64 1.66 1xtyB1 LEU 119 HB3 0.00 0.12 0.09 -0.04 1.64 1.81 1xtyB1 LEU 119 HG -0.00 -0.02 0.09 -0.04 1.64 1.67 1xtyB1 LEU 119 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 1xtyB1 LEU 119 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 1xtyB1 LEU 120 H 0.00 0.60 0.23 -0.55 8.37 8.65 1xtyB1 LEU 120 HA 0.00 0.11 0.25 -0.75 4.35 3.96 1xtyB1 LEU 120 HB2 0.00 0.05 -0.25 -0.04 1.64 1.40 1xtyB1 LEU 120 HB3 0.01 0.04 -0.02 -0.04 1.64 1.63 1xtyB1 LEU 120 HG 0.00 -0.02 -0.01 -0.04 1.64 1.57 1xtyB1 LEU 120 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 1xtyB1 LEU 120 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79