============================================================================= 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. PHE 18 1.000 10.091 26.870 31.199 -99.200 -91.000 TYR 23 0.840 10.389 39.092 43.381 -99.200 -91.000 HIS 58 0.900 -6.358 31.144 45.540 -99.200 -91.000 HIS 76 0.900 13.391 51.861 23.089 -99.200 -91.000 HIS 78 0.900 14.758 43.194 20.023 -99.200 -91.000 TYR 93 0.840 -6.752 33.554 36.168 -99.200 -91.000 TRP 102 1.040 0.196 44.208 18.978 -99.200 -91.000 TRP6 102 1.020 0.042 46.400 19.816 -99.200 -91.000 PHE 109 1.000 11.604 38.643 19.366 -99.200 -91.000 PHE 122 1.000 2.735 38.601 42.934 -99.200 -91.000 PHE 130 1.000 -17.666 53.560 43.153 -99.200 -91.000 PHE 136 1.000 -17.797 64.530 42.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dupA1 MET 1 HA -0.03 -0.02 0.18 -0.75 4.52 3.89 1dupA1 MET 1 HB2 -0.04 -0.04 0.08 -0.04 2.15 2.11 1dupA1 MET 1 HB3 -0.06 0.01 0.04 -0.04 2.03 1.97 1dupA1 MET 1 HG2 -0.03 -0.02 0.06 -0.04 2.63 2.59 1dupA1 MET 1 HG3 -0.05 0.02 0.13 -0.04 2.56 2.62 1dupA1 MET 1 HE3 -0.02 0.02 -0.12 -0.04 2.10 1.93 1dupA1 MET 2 H -0.04 0.19 0.11 -0.55 8.47 8.18 1dupA1 MET 2 HA -0.07 0.11 0.62 -0.75 4.52 4.43 1dupA1 MET 2 HB2 -0.04 0.01 0.05 -0.04 2.15 2.13 1dupA1 MET 2 HB3 -0.04 -0.06 -0.20 -0.04 2.03 1.68 1dupA1 MET 2 HG2 -0.03 -0.05 -0.03 -0.04 2.63 2.48 1dupA1 MET 2 HG3 -0.05 0.03 0.02 -0.04 2.56 2.52 1dupA1 MET 2 HE3 -0.05 -0.01 -0.02 -0.04 2.10 1.98 1dupA1 LYS 3 H -0.08 0.41 0.16 -0.55 8.42 8.34 1dupA1 LYS 3 HA -0.06 0.07 0.56 -0.75 4.32 4.13 1dupA1 LYS 3 HB2 -0.10 0.01 -0.06 -0.04 1.87 1.68 1dupA1 LYS 3 HB3 -0.11 0.08 -0.12 -0.04 1.79 1.60 1dupA1 LYS 3 HG2 -0.04 0.08 0.09 -0.04 1.46 1.55 1dupA1 LYS 3 HG3 -0.04 -0.01 -0.06 -0.04 1.46 1.32 1dupA1 LYS 3 HD2 -0.04 -0.04 0.01 -0.04 1.69 1.58 1dupA1 LYS 3 HD3 -0.06 0.09 0.07 -0.04 1.68 1.73 1dupA1 LYS 3 HE2 -0.03 0.01 0.07 -0.04 2.99 2.99 1dupA1 LYS 3 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.94 1dupA1 LYS 4 H -0.05 0.12 0.12 -0.55 8.42 8.05 1dupA1 LYS 4 HA -0.06 0.09 0.60 -0.75 4.32 4.20 1dupA1 LYS 4 HB2 -0.04 -0.03 0.13 -0.04 1.87 1.90 1dupA1 LYS 4 HB3 -0.04 0.02 -0.05 -0.04 1.79 1.68 1dupA1 LYS 4 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.38 1dupA1 LYS 4 HG3 -0.03 0.04 0.05 -0.04 1.46 1.48 1dupA1 LYS 4 HD2 -0.01 0.02 0.00 -0.04 1.69 1.65 1dupA1 LYS 4 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.60 1dupA1 LYS 4 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 1dupA1 LYS 4 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1dupA1 ILE 5 H -0.07 0.25 0.17 -0.55 8.25 8.05 1dupA1 ILE 5 HA -0.08 0.24 0.87 -0.75 4.18 4.45 1dupA1 ILE 5 HB -0.10 -0.04 0.02 -0.04 1.89 1.73 1dupA1 ILE 5 HG12 -0.27 0.06 -0.36 -0.04 1.49 0.88 1dupA1 ILE 5 HG13 -0.66 -0.02 -0.11 -0.04 1.21 0.38 1dupA1 ILE 5 HG23 0.00 0.03 -0.24 -0.04 0.93 0.68 1dupA1 ILE 5 HD13 -0.22 0.03 -0.12 -0.04 0.88 0.52 1dupA1 ASP 6 H -0.02 0.31 0.13 -0.55 8.40 8.28 1dupA1 ASP 6 HA 0.01 0.06 0.40 -0.75 4.63 4.34 1dupA1 ASP 6 HB2 0.07 0.04 0.13 -0.04 2.71 2.91 1dupA1 ASP 6 HB3 0.05 0.02 -0.06 -0.04 2.70 2.68 1dupA1 VAL 7 H 0.03 0.24 0.26 -0.55 8.24 8.21 1dupA1 VAL 7 HA 0.05 0.28 0.95 -0.75 4.13 4.66 1dupA1 VAL 7 HB 0.05 0.04 -0.11 -0.04 2.12 2.05 1dupA1 VAL 7 HG13 0.02 -0.01 0.04 -0.04 0.97 0.98 1dupA1 VAL 7 HG23 0.05 -0.00 -0.08 -0.04 0.95 0.87 1dupA1 LYS 8 H 0.03 0.69 0.33 -0.55 8.42 8.91 1dupA1 LYS 8 HA 0.01 0.14 0.88 -0.75 4.32 4.60 1dupA1 LYS 8 HB2 0.01 0.02 -0.06 -0.04 1.87 1.80 1dupA1 LYS 8 HB3 0.01 0.01 -0.01 -0.04 1.79 1.76 1dupA1 LYS 8 HG2 0.00 -0.04 -0.47 -0.04 1.46 0.92 1dupA1 LYS 8 HG3 -0.00 0.04 -0.09 -0.04 1.46 1.37 1dupA1 LYS 8 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.55 1dupA1 LYS 8 HD3 -0.02 0.01 -0.12 -0.04 1.68 1.51 1dupA1 LYS 8 HE2 -0.01 -0.01 -0.12 -0.04 2.99 2.81 1dupA1 LYS 8 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.87 1dupA1 ILE 9 H 0.01 0.18 0.13 -0.55 8.25 8.02 1dupA1 ILE 9 HA 0.02 0.14 0.82 -0.75 4.18 4.41 1dupA1 ILE 9 HB -0.00 -0.01 0.12 -0.04 1.89 1.96 1dupA1 ILE 9 HG12 0.01 0.03 -0.05 -0.04 1.49 1.44 1dupA1 ILE 9 HG13 0.01 -0.11 -0.17 -0.04 1.21 0.90 1dupA1 ILE 9 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.85 1dupA1 ILE 9 HD13 -0.01 0.03 -0.05 -0.04 0.88 0.81 1dupA1 LEU 10 H 0.02 0.77 0.35 -0.55 8.37 8.97 1dupA1 LEU 10 HA 0.01 0.17 0.80 -0.75 4.35 4.57 1dupA1 LEU 10 HB2 0.03 -0.11 -0.11 -0.04 1.64 1.41 1dupA1 LEU 10 HB3 0.01 -0.02 0.05 -0.04 1.64 1.64 1dupA1 LEU 10 HG 0.02 0.07 -0.31 -0.04 1.64 1.37 1dupA1 LEU 10 HD13 0.01 -0.02 -0.22 -0.04 0.93 0.67 1dupA1 LEU 10 HD23 -0.00 0.03 -0.20 -0.04 0.89 0.67 1dupA1 ASP 11 H 0.01 0.31 0.20 -0.55 8.40 8.38 1dupA1 ASP 11 HA 0.01 0.22 0.84 -0.75 4.63 4.94 1dupA1 ASP 11 HB2 0.04 -0.01 -0.07 -0.04 2.71 2.63 1dupA1 ASP 11 HB3 0.05 -0.00 0.18 -0.04 2.70 2.88 1dupA1 PRO 12 HA -0.04 0.16 0.42 -0.51 4.44 4.47 1dupA1 PRO 12 HB2 -0.03 0.03 0.01 -0.04 2.28 2.25 1dupA1 PRO 12 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 1dupA1 PRO 12 HG2 -0.01 0.02 0.06 -0.04 2.03 2.05 1dupA1 PRO 12 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 1dupA1 PRO 12 HD2 -0.00 0.06 0.23 -0.04 3.68 3.93 1dupA1 PRO 12 HD3 -0.00 0.25 0.17 -0.04 3.65 4.02 1dupA1 ARG 13 H -0.06 0.04 -0.38 -0.55 8.46 7.51 1dupA1 ARG 13 HA -0.14 0.08 0.50 -0.75 4.34 4.03 1dupA1 ARG 13 HB2 -0.06 -0.01 -0.03 -0.04 1.90 1.76 1dupA1 ARG 13 HB3 -0.20 -0.01 -0.03 -0.04 1.80 1.51 1dupA1 ARG 13 HG2 -0.03 0.02 0.00 -0.04 1.67 1.62 1dupA1 ARG 13 HG3 -0.02 -0.03 -0.03 -0.04 1.67 1.55 1dupA1 ARG 13 HD2 0.10 0.03 -0.04 -0.04 3.22 3.26 1dupA1 ARG 13 HD3 0.04 0.03 -0.03 -0.04 3.22 3.23 1dupA1 VAL 14 H -0.17 0.33 -0.23 -0.55 8.24 7.63 1dupA1 VAL 14 HA -0.81 0.10 0.50 -0.75 4.13 3.16 1dupA1 VAL 14 HB -0.06 0.06 0.17 -0.04 2.12 2.24 1dupA1 VAL 14 HG13 0.02 0.01 -0.13 -0.04 0.97 0.83 1dupA1 VAL 14 HG23 0.08 -0.02 0.06 -0.04 0.95 1.03 1dupA1 GLY 15 H -0.31 0.77 0.28 -0.55 8.43 8.62 1dupA1 GLY 15 HA2 -0.07 -0.12 0.35 -0.51 4.01 3.65 1dupA1 GLY 15 HA3 -0.08 0.07 0.54 -0.51 4.01 4.03 1dupA1 LYS 16 H -0.24 0.30 -0.59 -0.55 8.42 7.34 1dupA1 LYS 16 HA -0.07 0.09 0.70 -0.75 4.32 4.29 1dupA1 LYS 16 HB2 -0.07 0.01 -0.05 -0.04 1.87 1.71 1dupA1 LYS 16 HB3 -0.13 0.08 0.09 -0.04 1.79 1.79 1dupA1 LYS 16 HG2 -0.06 -0.02 -0.00 -0.04 1.46 1.33 1dupA1 LYS 16 HG3 -0.06 -0.01 -0.13 -0.04 1.46 1.22 1dupA1 LYS 16 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.63 1dupA1 LYS 16 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.54 1dupA1 LYS 16 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.84 1dupA1 LYS 16 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 1dupA1 GLU 17 H -0.23 0.36 0.25 -0.55 8.60 8.44 1dupA1 GLU 17 HA -0.03 0.11 0.47 -0.75 4.29 4.09 1dupA1 GLU 17 HB2 -0.13 -0.03 0.12 -0.04 2.09 2.02 1dupA1 GLU 17 HB3 0.11 0.01 -0.02 -0.04 1.99 2.05 1dupA1 GLU 17 HG2 0.02 0.02 0.04 -0.04 2.34 2.37 1dupA1 GLU 17 HG3 -0.03 -0.03 -0.01 -0.04 2.34 2.22 1dupA1 PHE 18 H -0.46 0.28 -0.09 -0.55 8.34 7.52 1dupA1 PHE 18 HA 0.00 0.12 0.49 -0.75 4.62 4.48 1dupA1 PHE 18 HB2 0.00 0.07 0.09 -0.04 3.15 3.27 1dupA1 PHE 18 HB3 0.00 0.12 -0.13 -0.04 3.06 3.01 1dupA1 PHE 18 HD2 0.00 0.17 -0.29 -0.04 7.28 7.13 1dupA1 PHE 18 HE2 0.01 -0.00 -0.11 -0.04 7.38 7.23 1dupA1 PHE 18 HZ 0.01 -0.04 -0.18 -0.04 7.32 7.07 1dupA1 PRO 19 HA 0.01 0.05 0.53 -0.51 4.44 4.52 1dupA1 PRO 19 HB2 0.05 0.22 0.00 -0.04 2.28 2.51 1dupA1 PRO 19 HB3 0.04 0.02 0.06 -0.04 2.02 2.10 1dupA1 PRO 19 HG2 0.08 0.04 -0.02 -0.04 2.03 2.09 1dupA1 PRO 19 HG3 0.06 0.02 0.03 -0.04 2.03 2.10 1dupA1 PRO 19 HD2 0.20 0.11 0.16 -0.04 3.68 4.11 1dupA1 PRO 19 HD3 0.11 0.18 0.09 -0.04 3.65 3.99 1dupA1 LEU 20 H 0.03 0.08 0.16 -0.55 8.37 8.09 1dupA1 LEU 20 HA 0.07 0.08 0.48 -0.75 4.35 4.23 1dupA1 LEU 20 HB2 0.02 -0.04 0.09 -0.04 1.64 1.68 1dupA1 LEU 20 HB3 0.03 0.11 0.00 -0.04 1.64 1.74 1dupA1 LEU 20 HG -0.00 -0.06 -0.04 -0.04 1.64 1.50 1dupA1 LEU 20 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 1dupA1 LEU 20 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 1dupA1 PRO 21 HA -0.00 0.08 0.41 -0.51 4.44 4.41 1dupA1 PRO 21 HB2 -0.06 -0.04 -0.11 -0.04 2.28 2.03 1dupA1 PRO 21 HB3 -0.02 0.27 0.05 -0.04 2.02 2.28 1dupA1 PRO 21 HG2 0.03 0.00 0.02 -0.04 2.03 2.04 1dupA1 PRO 21 HG3 0.04 0.01 0.05 -0.04 2.03 2.08 1dupA1 PRO 21 HD2 0.04 0.07 0.17 -0.04 3.68 3.91 1dupA1 PRO 21 HD3 0.08 0.14 0.21 -0.04 3.65 4.03 1dupA1 THR 22 H -0.06 0.20 0.23 -0.55 8.28 8.10 1dupA1 THR 22 HA -0.08 0.09 0.60 -0.75 4.39 4.26 1dupA1 THR 22 HB 0.01 0.11 -0.26 -0.04 4.32 4.13 1dupA1 THR 22 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 1dupA1 TYR 23 H 0.06 0.16 0.08 -0.55 8.29 8.04 1dupA1 TYR 23 HA 0.04 0.12 0.68 -0.75 4.56 4.64 1dupA1 TYR 23 HB2 0.02 -0.02 0.10 -0.04 3.06 3.12 1dupA1 TYR 23 HB3 0.03 0.11 0.03 -0.04 2.98 3.11 1dupA1 TYR 23 HD2 0.04 -0.04 -0.13 -0.04 7.15 6.98 1dupA1 TYR 23 HE2 0.06 0.03 -0.29 -0.04 6.85 6.61 1dupA1 ALA 24 H 0.09 0.14 0.23 -0.55 8.40 8.31 1dupA1 ALA 24 HA 0.05 0.09 0.39 -0.75 4.34 4.12 1dupA1 ALA 24 HB3 0.05 -0.02 0.13 -0.04 1.41 1.53 1dupA1 THR 25 H 0.10 0.10 -0.01 -0.55 8.28 7.92 1dupA1 THR 25 HA 0.04 0.27 0.86 -0.75 4.39 4.82 1dupA1 THR 25 HB 0.03 -0.02 0.14 -0.04 4.32 4.43 1dupA1 THR 25 HG23 0.03 0.02 -0.18 -0.04 1.22 1.06 1dupA1 SER 26 H 0.02 0.17 0.14 -0.55 8.46 8.24 1dupA1 SER 26 HA -0.01 0.21 0.54 -0.75 4.49 4.48 1dupA1 SER 26 HB2 -0.02 0.06 0.11 -0.04 3.95 4.07 1dupA1 SER 26 HB3 -0.00 0.03 0.09 -0.04 3.93 4.01 1dupA1 GLY 27 H 0.01 -0.03 -0.29 -0.55 8.43 7.57 1dupA1 GLY 27 HA2 -0.02 0.28 0.80 -0.51 4.01 4.55 1dupA1 GLY 27 HA3 -0.00 -0.03 0.27 -0.51 4.01 3.74 1dupA1 SER 28 H 0.03 0.24 -0.39 -0.55 8.46 7.79 1dupA1 SER 28 HA 0.06 0.01 0.55 -0.75 4.49 4.35 1dupA1 SER 28 HB2 0.21 0.21 0.14 -0.04 3.95 4.46 1dupA1 SER 28 HB3 0.21 0.07 0.10 -0.04 3.93 4.28 1dupA1 ALA 29 H 0.07 0.02 0.21 -0.55 8.40 8.16 1dupA1 ALA 29 HA 0.04 0.24 0.76 -0.75 4.34 4.63 1dupA1 ALA 29 HB3 0.05 -0.01 0.08 -0.04 1.41 1.49 1dupA1 GLY 30 H 0.15 -0.04 0.09 -0.55 8.43 8.08 1dupA1 GLY 30 HA2 0.19 0.42 1.07 -0.51 4.01 5.18 1dupA1 GLY 30 HA3 0.08 -0.06 0.23 -0.51 4.01 3.74 1dupA1 LEU 31 H -0.01 0.60 0.34 -0.55 8.37 8.75 1dupA1 LEU 31 HA -0.23 0.19 0.84 -0.75 4.35 4.40 1dupA1 LEU 31 HB2 -0.07 -0.02 0.11 -0.04 1.64 1.61 1dupA1 LEU 31 HB3 -0.13 0.06 -0.17 -0.04 1.64 1.36 1dupA1 LEU 31 HG -0.65 0.02 -0.20 -0.04 1.64 0.77 1dupA1 LEU 31 HD13 0.05 0.01 -0.14 -0.04 0.93 0.81 1dupA1 LEU 31 HD23 -0.68 0.02 -0.42 -0.04 0.89 -0.24 1dupA1 ASP 32 H -0.06 0.18 0.19 -0.55 8.40 8.17 1dupA1 ASP 32 HA -0.03 0.15 0.74 -0.75 4.63 4.74 1dupA1 ASP 32 HB2 -0.02 0.01 0.14 -0.04 2.71 2.80 1dupA1 ASP 32 HB3 -0.02 0.02 0.02 -0.04 2.70 2.69 1dupA1 LEU 33 H -0.03 0.60 0.37 -0.55 8.37 8.77 1dupA1 LEU 33 HA -0.01 0.17 0.77 -0.75 4.35 4.52 1dupA1 LEU 33 HB2 -0.02 -0.10 -0.04 -0.04 1.64 1.44 1dupA1 LEU 33 HB3 -0.01 0.06 -0.09 -0.04 1.64 1.56 1dupA1 LEU 33 HG -0.02 0.02 -0.25 -0.04 1.64 1.34 1dupA1 LEU 33 HD13 -0.01 -0.01 -0.21 -0.04 0.93 0.65 1dupA1 LEU 33 HD23 0.01 0.03 -0.14 -0.04 0.89 0.75 1dupA1 ARG 34 H -0.06 0.21 0.11 -0.55 8.46 8.17 1dupA1 ARG 34 HA -0.12 0.24 0.90 -0.75 4.34 4.61 1dupA1 ARG 34 HB2 -0.39 -0.01 -0.09 -0.04 1.90 1.37 1dupA1 ARG 34 HB3 -0.49 0.04 -0.31 -0.04 1.80 1.00 1dupA1 ARG 34 HG2 -0.11 -0.01 -0.34 -0.04 1.67 1.18 1dupA1 ARG 34 HG3 -0.06 -0.11 -0.36 -0.04 1.67 1.10 1dupA1 ARG 34 HD2 0.08 0.08 -0.10 -0.04 3.22 3.25 1dupA1 ARG 34 HD3 -0.14 0.10 -0.02 -0.04 3.22 3.12 1dupA1 ALA 35 H -0.17 0.57 0.06 -0.55 8.40 8.31 1dupA1 ALA 35 HA -0.08 0.16 0.44 -0.75 4.34 4.10 1dupA1 ALA 35 HB3 -0.06 -0.00 -0.01 -0.04 1.41 1.29 1dupA1 CYS 36 H -0.03 0.72 0.18 -0.55 8.50 8.81 1dupA1 CYS 36 HA 0.10 0.05 0.54 -0.75 4.58 4.52 1dupA1 CYS 36 HB2 0.18 0.19 -0.26 -0.04 2.97 3.04 1dupA1 CYS 36 HB3 0.09 -0.10 -0.24 -0.04 2.97 2.68 1dupA1 LEU 37 H 0.03 0.27 0.02 -0.55 8.37 8.14 1dupA1 LEU 37 HA 0.03 0.14 0.85 -0.75 4.35 4.61 1dupA1 LEU 37 HB2 -0.00 -0.06 -0.19 -0.04 1.64 1.35 1dupA1 LEU 37 HB3 0.01 0.16 -0.12 -0.04 1.64 1.65 1dupA1 LEU 37 HG -0.01 -0.11 -0.47 -0.04 1.64 1.01 1dupA1 LEU 37 HD13 -0.00 0.02 -0.25 -0.04 0.93 0.66 1dupA1 LEU 37 HD23 0.01 0.03 -0.04 -0.04 0.89 0.85 1dupA1 ASN 38 H 0.03 0.13 0.15 -0.55 8.53 8.29 1dupA1 ASN 38 HA 0.04 0.13 0.59 -0.75 4.76 4.77 1dupA1 ASN 38 HB2 0.02 -0.01 0.12 -0.04 2.88 2.97 1dupA1 ASN 38 HB3 0.02 0.02 0.05 -0.04 2.79 2.84 1dupA1 ASN 38 HD21 0.02 0.01 0.01 -0.04 7.03 7.02 1dupA1 ASN 38 HD22 0.02 0.01 0.05 -0.04 7.74 7.77 1dupA1 ASP 39 H 0.01 0.11 0.09 -0.55 8.40 8.06 1dupA1 ASP 39 HA 0.01 0.18 0.87 -0.75 4.63 4.93 1dupA1 ASP 39 HB2 0.01 -0.03 -0.01 -0.04 2.71 2.64 1dupA1 ASP 39 HB3 0.00 0.09 0.01 -0.04 2.70 2.75 1dupA1 ALA 40 H -0.01 0.08 0.12 -0.55 8.40 8.05 1dupA1 ALA 40 HA -0.02 0.19 0.42 -0.75 4.34 4.18 1dupA1 ALA 40 HB3 -0.04 -0.01 0.01 -0.04 1.41 1.34 1dupA1 VAL 41 H -0.01 0.49 0.26 -0.55 8.24 8.43 1dupA1 VAL 41 HA 0.00 0.14 0.86 -0.75 4.13 4.38 1dupA1 VAL 41 HB 0.02 -0.06 0.12 -0.04 2.12 2.17 1dupA1 VAL 41 HG13 0.03 0.00 -0.17 -0.04 0.97 0.79 1dupA1 VAL 41 HG23 0.01 0.03 -0.10 -0.04 0.95 0.85 1dupA1 GLU 42 H 0.00 0.19 0.09 -0.55 8.60 8.34 1dupA1 GLU 42 HA -0.01 0.14 0.83 -0.75 4.29 4.50 1dupA1 GLU 42 HB2 -0.02 -0.01 -0.04 -0.04 2.09 1.97 1dupA1 GLU 42 HB3 -0.00 -0.00 0.09 -0.04 1.99 2.04 1dupA1 GLU 42 HG2 0.01 -0.02 -0.43 -0.04 2.34 1.85 1dupA1 GLU 42 HG3 -0.01 0.02 -0.24 -0.04 2.34 2.07 1dupA1 LEU 43 H 0.07 0.85 0.33 -0.55 8.37 9.08 1dupA1 LEU 43 HA 0.06 0.13 0.93 -0.75 4.35 4.71 1dupA1 LEU 43 HB2 0.12 0.03 0.16 -0.04 1.64 1.90 1dupA1 LEU 43 HB3 0.07 0.11 -0.07 -0.04 1.64 1.72 1dupA1 LEU 43 HG 0.09 -0.03 -0.21 -0.04 1.64 1.44 1dupA1 LEU 43 HD13 0.08 -0.00 -0.23 -0.04 0.93 0.74 1dupA1 LEU 43 HD23 0.07 0.01 -0.30 -0.04 0.89 0.62 1dupA1 ALA 44 H 0.04 0.13 0.09 -0.55 8.40 8.12 1dupA1 ALA 44 HA 0.03 0.04 0.58 -0.75 4.34 4.24 1dupA1 ALA 44 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 1dupA1 PRO 45 HA -0.01 0.09 0.28 -0.51 4.44 4.29 1dupA1 PRO 45 HB2 0.02 -0.05 0.02 -0.04 2.28 2.22 1dupA1 PRO 45 HB3 -0.01 0.40 -0.02 -0.04 2.02 2.35 1dupA1 PRO 45 HG2 0.01 0.06 -0.05 -0.04 2.03 2.01 1dupA1 PRO 45 HG3 0.01 -0.02 -0.68 -0.04 2.03 1.29 1dupA1 PRO 45 HD2 0.02 0.06 0.11 -0.04 3.68 3.84 1dupA1 PRO 45 HD3 0.02 0.02 0.01 -0.04 3.65 3.66 1dupA1 GLY 46 H 0.02 0.72 0.33 -0.55 8.43 8.95 1dupA1 GLY 46 HA2 0.38 -0.00 0.40 -0.51 4.01 4.28 1dupA1 GLY 46 HA3 0.16 0.06 0.56 -0.51 4.01 4.28 1dupA1 ASP 47 H 0.12 0.54 -0.30 -0.55 8.40 8.22 1dupA1 ASP 47 HA 0.11 0.03 0.48 -0.75 4.63 4.50 1dupA1 ASP 47 HB2 0.09 0.14 0.09 -0.04 2.71 2.98 1dupA1 ASP 47 HB3 0.09 0.03 -0.05 -0.04 2.70 2.72 1dupA1 THR 48 H 0.09 0.21 0.28 -0.55 8.28 8.32 1dupA1 THR 48 HA 0.20 0.39 1.27 -0.75 4.39 5.50 1dupA1 THR 48 HB 0.07 -0.05 0.04 -0.04 4.32 4.35 1dupA1 THR 48 HG23 0.00 0.00 -0.15 -0.04 1.22 1.04 1dupA1 THR 49 H 0.08 0.52 0.39 -0.55 8.28 8.72 1dupA1 THR 49 HA 0.04 0.09 0.64 -0.75 4.39 4.40 1dupA1 THR 49 HB 0.05 0.07 -0.25 -0.04 4.32 4.15 1dupA1 THR 49 HG23 0.05 0.00 -0.19 -0.04 1.22 1.04 1dupA1 LEU 50 H 0.02 0.21 0.14 -0.55 8.37 8.20 1dupA1 LEU 50 HA 0.02 0.22 0.93 -0.75 4.35 4.77 1dupA1 LEU 50 HB2 0.01 -0.02 -0.00 -0.04 1.64 1.59 1dupA1 LEU 50 HB3 0.02 0.01 0.12 -0.04 1.64 1.74 1dupA1 LEU 50 HG 0.02 -0.00 -0.22 -0.04 1.64 1.39 1dupA1 LEU 50 HD13 0.01 0.03 -0.28 -0.04 0.93 0.65 1dupA1 LEU 50 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 1dupA1 VAL 51 H 0.02 0.71 0.26 -0.55 8.24 8.69 1dupA1 VAL 51 HA 0.02 0.19 0.87 -0.75 4.13 4.46 1dupA1 VAL 51 HB 0.01 -0.02 0.08 -0.04 2.12 2.14 1dupA1 VAL 51 HG13 -0.00 0.04 -0.19 -0.04 0.97 0.78 1dupA1 VAL 51 HG23 0.02 -0.00 -0.20 -0.04 0.95 0.73 1dupA1 PRO 52 HA 0.04 0.10 0.55 -0.51 4.44 4.63 1dupA1 PRO 52 HB2 0.05 -0.02 0.04 -0.04 2.28 2.31 1dupA1 PRO 52 HB3 0.04 -0.00 0.12 -0.04 2.02 2.14 1dupA1 PRO 52 HG2 0.03 0.21 0.18 -0.04 2.03 2.41 1dupA1 PRO 52 HG3 0.03 0.02 0.11 -0.04 2.03 2.15 1dupA1 PRO 52 HD2 0.02 0.10 0.21 -0.04 3.68 3.97 1dupA1 PRO 52 HD3 0.02 0.27 0.29 -0.04 3.65 4.19 1dupA1 THR 53 H 0.05 0.33 0.34 -0.55 8.28 8.45 1dupA1 THR 53 HA 0.03 0.32 1.09 -0.75 4.39 5.07 1dupA1 THR 53 HB 0.06 -0.01 0.12 -0.04 4.32 4.45 1dupA1 THR 53 HG23 0.02 0.03 -0.17 -0.04 1.22 1.05 1dupA1 GLY 54 H 0.07 0.08 0.13 -0.55 8.43 8.16 1dupA1 GLY 54 HA2 0.06 0.02 0.31 -0.51 4.01 3.89 1dupA1 GLY 54 HA3 0.11 0.11 0.49 -0.51 4.01 4.21 1dupA1 LEU 55 H 0.07 0.08 -0.15 -0.55 8.37 7.82 1dupA1 LEU 55 HA 0.05 0.27 1.12 -0.75 4.35 5.04 1dupA1 LEU 55 HB2 0.07 -0.08 -0.06 -0.04 1.64 1.52 1dupA1 LEU 55 HB3 0.07 0.04 -0.16 -0.04 1.64 1.55 1dupA1 LEU 55 HG 0.10 0.09 -0.23 -0.04 1.64 1.57 1dupA1 LEU 55 HD13 0.08 -0.00 -0.04 -0.04 0.93 0.92 1dupA1 LEU 55 HD23 0.06 0.01 -0.05 -0.04 0.89 0.87 1dupA1 ALA 56 H 0.04 0.59 0.32 -0.55 8.40 8.81 1dupA1 ALA 56 HA 0.05 0.13 0.80 -0.75 4.34 4.56 1dupA1 ALA 56 HB3 -0.02 0.02 -0.23 -0.04 1.41 1.14 1dupA1 ILE 57 H 0.08 0.26 0.12 -0.55 8.25 8.16 1dupA1 ILE 57 HA 0.09 0.28 1.14 -0.75 4.18 4.93 1dupA1 ILE 57 HB 0.15 0.02 -0.04 -0.04 1.89 1.98 1dupA1 ILE 57 HG12 0.17 -0.07 -0.05 -0.04 1.49 1.49 1dupA1 ILE 57 HG13 0.19 0.06 -0.23 -0.04 1.21 1.19 1dupA1 ILE 57 HG23 0.14 -0.02 -0.21 -0.04 0.93 0.80 1dupA1 ILE 57 HD13 0.27 -0.01 -0.14 -0.04 0.88 0.96 1dupA1 HIS 58 H 0.12 0.56 0.08 -0.55 8.41 8.63 1dupA1 HIS 58 HA 0.03 0.26 0.80 -0.75 4.63 4.97 1dupA1 HIS 58 HB2 -0.01 0.04 -0.21 -0.04 3.26 3.04 1dupA1 HIS 58 HB3 0.01 -0.07 0.06 -0.04 3.20 3.16 1dupA1 HIS 58 HD2 -0.00 -0.04 -0.05 -0.04 6.97 6.84 1dupA1 HIS 58 HE1 0.01 -0.01 0.03 -0.04 7.75 7.74 1dupA1 ILE 59 H 0.10 0.26 0.00 -0.55 8.25 8.07 1dupA1 ILE 59 HA -0.03 0.03 0.43 -0.75 4.18 3.86 1dupA1 ILE 59 HB 0.07 -0.02 0.08 -0.04 1.89 1.98 1dupA1 ILE 59 HG12 0.26 -0.00 -0.12 -0.04 1.49 1.59 1dupA1 ILE 59 HG13 0.20 -0.02 -0.12 -0.04 1.21 1.23 1dupA1 ILE 59 HG23 0.06 0.01 -0.15 -0.04 0.93 0.80 1dupA1 ILE 59 HD13 0.21 0.01 -0.28 -0.04 0.88 0.78 1dupA1 ALA 60 H -0.23 0.50 0.02 -0.55 8.40 8.14 1dupA1 ALA 60 HA -0.19 0.02 0.32 -0.75 4.34 3.73 1dupA1 ALA 60 HB3 -0.47 0.03 -0.08 -0.04 1.41 0.85 1dupA1 ASP 61 H -0.07 0.46 -0.20 -0.55 8.40 8.04 1dupA1 ASP 61 HA -0.02 0.10 0.64 -0.75 4.63 4.60 1dupA1 ASP 61 HB2 -0.04 0.08 0.14 -0.04 2.71 2.85 1dupA1 ASP 61 HB3 -0.02 0.02 0.17 -0.04 2.70 2.83 1dupA1 PRO 62 HA 0.02 0.06 0.44 -0.51 4.44 4.45 1dupA1 PRO 62 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 1dupA1 PRO 62 HB3 0.02 0.00 0.10 -0.04 2.02 2.09 1dupA1 PRO 62 HG2 0.00 0.03 0.03 -0.04 2.03 2.05 1dupA1 PRO 62 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 1dupA1 PRO 62 HD2 -0.00 0.06 0.27 -0.04 3.68 3.97 1dupA1 PRO 62 HD3 0.00 0.35 0.31 -0.04 3.65 4.27 1dupA1 SER 63 H 0.00 0.04 -0.46 -0.55 8.46 7.50 1dupA1 SER 63 HA 0.01 0.22 0.71 -0.75 4.49 4.68 1dupA1 SER 63 HB2 0.00 -0.03 -0.01 -0.04 3.95 3.87 1dupA1 SER 63 HB3 0.01 0.00 0.12 -0.04 3.93 4.02 1dupA1 LEU 64 H 0.03 0.45 -0.18 -0.55 8.37 8.13 1dupA1 LEU 64 HA 0.05 0.20 0.84 -0.75 4.35 4.69 1dupA1 LEU 64 HB2 0.03 -0.10 -0.17 -0.04 1.64 1.36 1dupA1 LEU 64 HB3 0.06 0.00 0.02 -0.04 1.64 1.68 1dupA1 LEU 64 HG 0.20 0.06 -0.07 -0.04 1.64 1.79 1dupA1 LEU 64 HD13 0.07 0.02 -0.24 -0.04 0.93 0.74 1dupA1 LEU 64 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1dupA1 ALA 65 H 0.08 0.65 0.31 -0.55 8.40 8.90 1dupA1 ALA 65 HA 0.07 0.15 0.78 -0.75 4.34 4.59 1dupA1 ALA 65 HB3 0.02 -0.01 -0.02 -0.04 1.41 1.37 1dupA1 ALA 66 H -0.01 0.48 0.36 -0.55 8.40 8.69 1dupA1 ALA 66 HA -0.25 0.33 1.24 -0.75 4.34 4.90 1dupA1 ALA 66 HB3 -0.36 -0.03 0.02 -0.04 1.41 1.00 1dupA1 MET 67 H -0.18 0.60 0.36 -0.55 8.47 8.70 1dupA1 MET 67 HA -0.07 0.35 1.20 -0.75 4.52 5.24 1dupA1 MET 67 HB2 -0.05 -0.05 0.06 -0.04 2.15 2.06 1dupA1 MET 67 HB3 -0.04 0.03 -0.10 -0.04 2.03 1.87 1dupA1 MET 67 HG2 -0.03 0.04 -0.04 -0.04 2.63 2.56 1dupA1 MET 67 HG3 -0.03 -0.04 -0.29 -0.04 2.56 2.16 1dupA1 MET 67 HE3 -0.01 0.00 -0.13 -0.04 2.10 1.93 1dupA1 MET 68 H -0.06 0.64 0.36 -0.55 8.47 8.87 1dupA1 MET 68 HA -0.06 0.30 1.08 -0.75 4.52 5.08 1dupA1 MET 68 HB2 -0.04 -0.14 0.19 -0.04 2.15 2.13 1dupA1 MET 68 HB3 -0.03 0.01 -0.00 -0.04 2.03 1.97 1dupA1 MET 68 HG2 -0.05 0.06 -0.11 -0.04 2.63 2.49 1dupA1 MET 68 HG3 -0.07 -0.02 -0.18 -0.04 2.56 2.25 1dupA1 MET 68 HE3 -0.02 -0.01 -0.04 -0.04 2.10 1.98 1dupA1 LEU 69 H -0.03 0.67 0.40 -0.55 8.37 8.87 1dupA1 LEU 69 HA -0.00 0.23 0.96 -0.75 4.35 4.78 1dupA1 LEU 69 HB2 -0.01 -0.05 -0.02 -0.04 1.64 1.52 1dupA1 LEU 69 HB3 -0.00 0.06 0.09 -0.04 1.64 1.74 1dupA1 LEU 69 HG -0.02 -0.00 -0.26 -0.04 1.64 1.31 1dupA1 LEU 69 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.79 1dupA1 LEU 69 HD23 -0.01 0.04 -0.12 -0.04 0.89 0.76 1dupA1 PRO 70 HA -0.01 0.12 0.52 -0.51 4.44 4.56 1dupA1 PRO 70 HB2 -0.01 0.01 -0.04 -0.04 2.28 2.20 1dupA1 PRO 70 HB3 -0.02 0.12 0.21 -0.04 2.02 2.30 1dupA1 PRO 70 HG2 0.02 0.07 0.15 -0.04 2.03 2.22 1dupA1 PRO 70 HG3 0.02 -0.10 0.20 -0.04 2.03 2.11 1dupA1 PRO 70 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 1dupA1 PRO 70 HD3 0.01 0.33 0.36 -0.04 3.65 4.31 1dupA1 ARG 71 H -0.02 0.27 0.13 -0.55 8.46 8.29 1dupA1 ARG 71 HA -0.00 0.10 0.55 -0.75 4.34 4.23 1dupA1 ARG 71 HB2 -0.02 0.06 0.04 -0.04 1.90 1.94 1dupA1 ARG 71 HB3 -0.00 -0.11 -0.02 -0.04 1.80 1.62 1dupA1 ARG 71 HG2 -0.01 0.01 -0.17 -0.04 1.67 1.47 1dupA1 ARG 71 HG3 -0.02 -0.01 -0.34 -0.04 1.67 1.26 1dupA1 ARG 71 HD2 -0.02 -0.06 -0.38 -0.04 3.22 2.73 1dupA1 ARG 71 HD3 -0.02 0.15 -0.30 -0.04 3.22 3.01 1dupA1 SER 72 H 0.00 0.17 0.11 -0.55 8.46 8.20 1dupA1 SER 72 HA 0.01 0.12 0.43 -0.75 4.49 4.30 1dupA1 SER 72 HB2 0.00 0.09 0.11 -0.04 3.95 4.11 1dupA1 SER 72 HB3 0.01 -0.05 0.15 -0.04 3.93 4.00 1dupA1 GLY 73 H 0.02 0.11 -0.04 -0.55 8.43 7.98 1dupA1 GLY 73 HA2 0.06 0.10 0.49 -0.51 4.01 4.15 1dupA1 GLY 73 HA3 0.05 0.08 0.28 -0.51 4.01 3.92 1dupA1 LEU 74 H 0.02 0.05 -0.18 -0.55 8.37 7.72 1dupA1 LEU 74 HA 0.12 0.05 0.52 -0.75 4.35 4.28 1dupA1 LEU 74 HB2 -0.02 -0.09 0.08 -0.04 1.64 1.58 1dupA1 LEU 74 HB3 -0.06 0.15 0.04 -0.04 1.64 1.72 1dupA1 LEU 74 HG -0.25 0.02 -0.02 -0.04 1.64 1.36 1dupA1 LEU 74 HD13 -0.28 -0.01 0.03 -0.04 0.93 0.63 1dupA1 LEU 74 HD23 -0.07 0.02 0.04 -0.04 0.89 0.84 1dupA1 GLY 75 H -0.02 0.56 -0.23 -0.55 8.43 8.19 1dupA1 GLY 75 HA2 -0.10 0.02 0.31 -0.51 4.01 3.73 1dupA1 GLY 75 HA3 -0.04 0.05 0.22 -0.51 4.01 3.73 1dupA1 HIS 76 H 0.06 0.58 0.01 -0.55 8.41 8.52 1dupA1 HIS 76 HA -0.08 0.07 0.50 -0.75 4.63 4.36 1dupA1 HIS 76 HB2 -0.05 -0.04 0.11 -0.04 3.26 3.25 1dupA1 HIS 76 HB3 -0.05 0.03 0.20 -0.04 3.20 3.33 1dupA1 HIS 76 HD2 -0.06 -0.04 -0.08 -0.04 6.97 6.74 1dupA1 HIS 76 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.63 1dupA1 LYS 77 H -0.09 0.52 0.06 -0.55 8.42 8.37 1dupA1 LYS 77 HA -0.52 0.15 0.62 -0.75 4.32 3.82 1dupA1 LYS 77 HB2 -0.65 0.01 -0.02 -0.04 1.87 1.17 1dupA1 LYS 77 HB3 -0.36 -0.03 0.09 -0.04 1.79 1.44 1dupA1 LYS 77 HG2 0.06 -0.08 0.07 -0.04 1.46 1.47 1dupA1 LYS 77 HG3 -0.01 -0.01 0.10 -0.04 1.46 1.50 1dupA1 LYS 77 HD2 -0.03 0.01 -0.00 -0.04 1.69 1.63 1dupA1 LYS 77 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 1dupA1 LYS 77 HE2 0.03 0.00 -0.00 -0.04 2.99 2.98 1dupA1 LYS 77 HE3 0.07 -0.01 0.00 -0.04 2.99 3.01 1dupA1 HIS 78 H -0.17 0.41 -0.05 -0.55 8.41 8.06 1dupA1 HIS 78 HA -0.12 0.16 0.88 -0.75 4.63 4.79 1dupA1 HIS 78 HB2 -0.38 0.06 0.12 -0.04 3.26 3.03 1dupA1 HIS 78 HB3 -0.35 -0.02 0.09 -0.04 3.20 2.87 1dupA1 HIS 78 HD2 -0.07 -0.03 -0.08 -0.04 6.97 6.75 1dupA1 HIS 78 HE1 0.06 -0.01 -0.05 -0.04 7.75 7.70 1dupA1 GLY 79 H -0.18 0.36 -0.16 -0.55 8.43 7.90 1dupA1 GLY 79 HA2 -0.22 0.16 0.29 -0.51 4.01 3.73 1dupA1 GLY 79 HA3 -0.22 -0.07 0.43 -0.51 4.01 3.64 1dupA1 ILE 80 H -0.20 0.38 -0.18 -0.55 8.25 7.70 1dupA1 ILE 80 HA -0.23 0.20 0.82 -0.75 4.18 4.21 1dupA1 ILE 80 HB -0.36 -0.08 0.00 -0.04 1.89 1.42 1dupA1 ILE 80 HG12 -0.60 0.06 -0.26 -0.04 1.49 0.64 1dupA1 ILE 80 HG13 -1.35 -0.06 -0.12 -0.04 1.21 -0.36 1dupA1 ILE 80 HG23 -0.18 -0.00 -0.14 -0.04 0.93 0.57 1dupA1 ILE 80 HD13 -0.19 0.02 -0.19 -0.04 0.88 0.47 1dupA1 VAL 81 H -0.15 0.62 0.28 -0.55 8.24 8.44 1dupA1 VAL 81 HA -0.03 0.11 0.89 -0.75 4.13 4.34 1dupA1 VAL 81 HB 0.03 -0.10 0.22 -0.04 2.12 2.23 1dupA1 VAL 81 HG13 -0.11 -0.01 -0.25 -0.04 0.97 0.56 1dupA1 VAL 81 HG23 -0.10 0.04 -0.08 -0.04 0.95 0.77 1dupA1 LEU 82 H 0.10 0.18 0.20 -0.55 8.37 8.31 1dupA1 LEU 82 HA 0.10 0.45 0.99 -0.75 4.35 5.13 1dupA1 LEU 82 HB2 0.07 0.08 0.02 -0.04 1.64 1.76 1dupA1 LEU 82 HB3 0.04 -0.12 -0.03 -0.04 1.64 1.49 1dupA1 LEU 82 HG 0.02 -0.03 -0.13 -0.04 1.64 1.46 1dupA1 LEU 82 HD13 0.00 0.01 -0.30 -0.04 0.93 0.60 1dupA1 LEU 82 HD23 0.02 0.01 -0.23 -0.04 0.89 0.64 1dupA1 GLY 83 H 0.11 0.36 -0.13 -0.55 8.43 8.23 1dupA1 GLY 83 HA2 0.03 0.16 0.35 -0.51 4.01 4.03 1dupA1 GLY 83 HA3 -0.01 0.03 0.15 -0.51 4.01 3.66 1dupA1 ASN 84 H 0.00 0.05 -0.19 -0.55 8.53 7.85 1dupA1 ASN 84 HA -0.07 0.25 0.76 -0.75 4.76 4.95 1dupA1 ASN 84 HB2 -0.04 0.07 0.15 -0.04 2.88 3.03 1dupA1 ASN 84 HB3 -0.05 0.00 0.02 -0.04 2.79 2.72 1dupA1 ASN 84 HD21 -0.03 -0.04 -0.03 -0.04 7.03 6.89 1dupA1 ASN 84 HD22 -0.04 0.04 0.03 -0.04 7.74 7.72 1dupA1 LEU 85 H 0.06 0.28 -0.73 -0.55 8.37 7.43 1dupA1 LEU 85 HA 0.10 0.05 0.35 -0.75 4.35 4.10 1dupA1 LEU 85 HB2 0.02 0.11 0.16 -0.04 1.64 1.88 1dupA1 LEU 85 HB3 0.05 -0.04 0.02 -0.04 1.64 1.62 1dupA1 LEU 85 HG -0.01 -0.00 -0.42 -0.04 1.64 1.17 1dupA1 LEU 85 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.86 1dupA1 LEU 85 HD23 0.14 0.03 -0.03 -0.04 0.89 1.00 1dupA1 VAL 86 H 0.00 0.75 0.20 -0.55 8.24 8.65 1dupA1 VAL 86 HA -0.00 0.28 0.90 -0.75 4.13 4.55 1dupA1 VAL 86 HB -0.00 -0.02 0.11 -0.04 2.12 2.17 1dupA1 VAL 86 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.77 1dupA1 VAL 86 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.80 1dupA1 GLY 87 H -0.02 0.49 0.26 -0.55 8.43 8.61 1dupA1 GLY 87 HA2 -0.04 0.15 0.84 -0.51 4.01 4.45 1dupA1 GLY 87 HA3 -0.04 -0.01 0.32 -0.51 4.01 3.76 1dupA1 LEU 88 H -0.06 0.19 0.21 -0.55 8.37 8.17 1dupA1 LEU 88 HA -0.05 0.30 1.04 -0.75 4.35 4.89 1dupA1 LEU 88 HB2 -0.03 0.03 -0.02 -0.04 1.64 1.58 1dupA1 LEU 88 HB3 -0.04 -0.04 0.16 -0.04 1.64 1.68 1dupA1 LEU 88 HG -0.02 -0.04 -0.30 -0.04 1.64 1.24 1dupA1 LEU 88 HD13 -0.02 0.05 -0.03 -0.04 0.93 0.89 1dupA1 LEU 88 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 1dupA1 ILE 89 H -0.05 0.72 0.32 -0.55 8.25 8.70 1dupA1 ILE 89 HA -0.10 0.09 0.94 -0.75 4.18 4.36 1dupA1 ILE 89 HB 0.01 -0.06 0.16 -0.04 1.89 1.95 1dupA1 ILE 89 HG12 -0.07 0.02 -0.26 -0.04 1.49 1.14 1dupA1 ILE 89 HG13 -0.02 -0.00 -0.13 -0.04 1.21 1.01 1dupA1 ILE 89 HG23 0.18 0.03 -0.08 -0.04 0.93 1.03 1dupA1 ILE 89 HD13 -0.11 0.03 -0.19 -0.04 0.88 0.57 1dupA1 ASP 90 H 0.02 0.11 0.15 -0.55 8.40 8.13 1dupA1 ASP 90 HA 0.05 0.16 0.50 -0.75 4.63 4.58 1dupA1 ASP 90 HB2 0.12 -0.09 0.03 -0.04 2.71 2.72 1dupA1 ASP 90 HB3 0.07 -0.03 0.07 -0.04 2.70 2.77 1dupA1 SER 91 H 0.06 0.21 0.18 -0.55 8.46 8.37 1dupA1 SER 91 HA 0.09 0.07 0.25 -0.75 4.49 4.14 1dupA1 SER 91 HB2 0.02 -0.10 -0.43 -0.04 3.95 3.39 1dupA1 SER 91 HB3 0.04 0.37 0.04 -0.04 3.93 4.33 1dupA1 ASP 92 H 0.11 -0.00 -0.33 -0.55 8.40 7.63 1dupA1 ASP 92 HA 0.23 0.24 0.86 -0.75 4.63 5.20 1dupA1 ASP 92 HB2 0.08 0.02 0.11 -0.04 2.71 2.89 1dupA1 ASP 92 HB3 0.10 0.03 -0.07 -0.04 2.70 2.72 1dupA1 TYR 93 H 0.24 0.32 -0.22 -0.55 8.29 8.08 1dupA1 TYR 93 HA 0.03 -0.03 0.57 -0.75 4.56 4.38 1dupA1 TYR 93 HB2 0.04 -0.12 0.14 -0.04 3.06 3.08 1dupA1 TYR 93 HB3 0.05 0.14 0.15 -0.04 2.98 3.29 1dupA1 TYR 93 HD2 0.03 0.02 -0.02 -0.04 7.15 7.13 1dupA1 TYR 93 HE2 0.02 0.05 -0.16 -0.04 6.85 6.71 1dupA1 GLN 94 H -0.44 0.03 0.22 -0.55 8.47 7.74 1dupA1 GLN 94 HA -0.19 0.50 0.98 -0.75 4.36 4.89 1dupA1 GLN 94 HB2 -0.22 -0.04 0.04 -0.04 2.15 1.88 1dupA1 GLN 94 HB3 -0.20 -0.04 0.10 -0.04 2.02 1.84 1dupA1 GLN 94 HG2 -0.39 0.01 -0.10 -0.04 2.40 1.87 1dupA1 GLN 94 HG3 -0.17 0.04 -0.58 -0.04 2.39 1.63 1dupA1 GLN 94 HE21 -0.23 -0.06 -0.00 -0.04 6.97 6.64 1dupA1 GLN 94 HE22 -0.19 0.18 -0.01 -0.04 7.69 7.63 1dupA1 GLY 95 H -1.42 -0.03 0.04 -0.55 8.43 6.47 1dupA1 GLY 95 HA2 -0.20 0.15 0.65 -0.51 4.01 4.10 1dupA1 GLY 95 HA3 -0.30 0.01 0.33 -0.51 4.01 3.54 1dupA1 GLN 96 H -0.00 0.06 0.10 -0.55 8.47 8.08 1dupA1 GLN 96 HA 0.04 0.21 0.42 -0.75 4.36 4.28 1dupA1 GLN 96 HB2 0.03 0.01 0.05 -0.04 2.15 2.19 1dupA1 GLN 96 HB3 0.06 -0.03 0.05 -0.04 2.02 2.05 1dupA1 GLN 96 HG2 0.07 0.14 -0.27 -0.04 2.40 2.30 1dupA1 GLN 96 HG3 0.05 0.08 0.09 -0.04 2.39 2.57 1dupA1 GLN 96 HE21 0.04 0.03 0.00 -0.04 6.97 7.00 1dupA1 GLN 96 HE22 0.04 0.03 -0.01 -0.04 7.69 7.70 1dupA1 LEU 97 H 0.10 0.60 0.37 -0.55 8.37 8.88 1dupA1 LEU 97 HA 0.17 0.06 0.55 -0.75 4.35 4.38 1dupA1 LEU 97 HB2 0.08 -0.05 0.12 -0.04 1.64 1.74 1dupA1 LEU 97 HB3 0.06 0.01 -0.07 -0.04 1.64 1.60 1dupA1 LEU 97 HG 0.14 0.01 -0.00 -0.04 1.64 1.75 1dupA1 LEU 97 HD13 0.08 -0.00 -0.13 -0.04 0.93 0.83 1dupA1 LEU 97 HD23 0.19 0.01 -0.08 -0.04 0.89 0.97 1dupA1 MET 98 H 0.06 0.24 0.17 -0.55 8.47 8.39 1dupA1 MET 98 HA 0.04 0.19 0.89 -0.75 4.52 4.89 1dupA1 MET 98 HB2 0.02 -0.03 -0.01 -0.04 2.15 2.09 1dupA1 MET 98 HB3 0.03 -0.02 -0.15 -0.04 2.03 1.85 1dupA1 MET 98 HG2 0.09 0.22 -0.21 -0.04 2.63 2.70 1dupA1 MET 98 HG3 0.06 -0.02 -0.09 -0.04 2.56 2.46 1dupA1 MET 98 HE3 0.03 0.00 -0.21 -0.04 2.10 1.88 1dupA1 ILE 99 H 0.02 0.83 0.21 -0.55 8.25 8.76 1dupA1 ILE 99 HA 0.00 0.15 0.91 -0.75 4.18 4.49 1dupA1 ILE 99 HB 0.01 -0.00 -0.01 -0.04 1.89 1.85 1dupA1 ILE 99 HG12 -0.00 0.00 -0.28 -0.04 1.49 1.17 1dupA1 ILE 99 HG13 0.01 -0.02 -0.38 -0.04 1.21 0.78 1dupA1 ILE 99 HG23 0.01 0.01 -0.30 -0.04 0.93 0.60 1dupA1 ILE 99 HD13 -0.01 0.00 -0.28 -0.04 0.88 0.55 1dupA1 SER 100 H 0.01 0.16 0.10 -0.55 8.46 8.17 1dupA1 SER 100 HA 0.02 0.20 0.74 -0.75 4.49 4.70 1dupA1 SER 100 HB2 -0.00 0.10 0.06 -0.04 3.95 4.06 1dupA1 SER 100 HB3 0.01 -0.15 0.20 -0.04 3.93 3.95 1dupA1 VAL 101 H 0.06 0.80 0.42 -0.55 8.24 8.97 1dupA1 VAL 101 HA 0.08 0.31 1.04 -0.75 4.13 4.81 1dupA1 VAL 101 HB 0.06 -0.04 0.08 -0.04 2.12 2.17 1dupA1 VAL 101 HG13 0.03 0.03 -0.17 -0.04 0.97 0.82 1dupA1 VAL 101 HG23 0.02 0.02 -0.22 -0.04 0.95 0.74 1dupA1 TRP 102 H 0.20 0.65 0.18 -0.55 7.97 8.45 1dupA1 TRP 102 HA -0.01 0.34 1.02 -0.75 4.62 5.23 1dupA1 TRP 102 HB2 -0.01 -0.12 -0.28 -0.04 3.23 2.77 1dupA1 TRP 102 HB3 -0.02 -0.05 -0.40 -0.04 3.23 2.72 1dupA1 TRP 102 HD1 -0.00 0.20 -0.33 -0.04 7.22 7.04 1dupA1 TRP 102 HE1 -0.00 0.05 -0.08 -0.04 10.20 10.12 1dupA1 TRP 102 HE3 -0.02 0.06 -0.19 -0.04 7.59 7.40 1dupA1 TRP 102 HZ2 -0.01 0.02 -0.01 -0.04 7.44 7.40 1dupA1 TRP 102 HZ3 -0.01 -0.02 -0.03 -0.04 7.13 7.03 1dupA1 TRP 102 HH2 -0.01 -0.02 -0.01 -0.04 7.19 7.11 1dupA1 ASN 103 H 0.09 0.66 0.14 -0.55 8.53 8.87 1dupA1 ASN 103 HA -0.27 0.22 0.72 -0.75 4.76 4.68 1dupA1 ASN 103 HB2 -0.01 -0.04 -0.04 -0.04 2.88 2.75 1dupA1 ASN 103 HB3 -0.01 0.05 0.15 -0.04 2.79 2.94 1dupA1 ASN 103 HD21 0.02 0.65 0.01 -0.04 7.03 7.67 1dupA1 ASN 103 HD22 0.05 0.16 -0.28 -0.04 7.74 7.63 1dupA1 ARG 104 H -0.71 0.69 0.34 -0.55 8.46 8.22 1dupA1 ARG 104 HA -1.04 0.11 0.65 -0.75 4.34 3.31 1dupA1 ARG 104 HB2 -0.73 -0.03 0.16 -0.04 1.90 1.26 1dupA1 ARG 104 HB3 -2.08 -0.03 0.03 -0.04 1.80 -0.32 1dupA1 ARG 104 HG2 -0.54 0.01 -0.04 -0.04 1.67 1.06 1dupA1 ARG 104 HG3 -0.41 0.01 -0.16 -0.04 1.67 1.07 1dupA1 ARG 104 HD2 -0.25 -0.01 -0.02 -0.04 3.22 2.89 1dupA1 ARG 104 HD3 -0.28 -0.04 -0.03 -0.04 3.22 2.83 1dupA1 GLY 105 H -0.28 0.10 -0.19 -0.55 8.43 7.51 1dupA1 GLY 105 HA2 -0.16 0.12 0.56 -0.51 4.01 4.02 1dupA1 GLY 105 HA3 -0.14 0.07 0.32 -0.51 4.01 3.74 1dupA1 GLN 106 H -0.07 0.12 0.15 -0.55 8.47 8.12 1dupA1 GLN 106 HA -0.02 0.16 0.75 -0.75 4.36 4.49 1dupA1 GLN 106 HB2 -0.03 -0.00 0.10 -0.04 2.15 2.17 1dupA1 GLN 106 HB3 -0.02 -0.01 0.13 -0.04 2.02 2.08 1dupA1 GLN 106 HG2 -0.04 0.09 -0.17 -0.04 2.40 2.24 1dupA1 GLN 106 HG3 -0.05 -0.02 0.01 -0.04 2.39 2.29 1dupA1 GLN 106 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 1dupA1 GLN 106 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 1dupA1 ASP 107 H -0.02 0.07 0.01 -0.55 8.40 7.91 1dupA1 ASP 107 HA 0.01 0.16 0.98 -0.75 4.63 5.03 1dupA1 ASP 107 HB2 0.05 0.03 0.04 -0.04 2.71 2.79 1dupA1 ASP 107 HB3 0.05 0.09 0.03 -0.04 2.70 2.83 1dupA1 SER 108 H 0.03 0.05 0.16 -0.55 8.46 8.16 1dupA1 SER 108 HA 0.05 0.30 0.57 -0.75 4.49 4.66 1dupA1 SER 108 HB2 0.01 -0.05 0.02 -0.04 3.95 3.90 1dupA1 SER 108 HB3 0.02 -0.02 -0.08 -0.04 3.93 3.81 1dupA1 PHE 109 H 0.12 0.54 0.29 -0.55 8.34 8.73 1dupA1 PHE 109 HA -0.03 0.10 0.73 -0.75 4.62 4.67 1dupA1 PHE 109 HB2 -0.02 0.15 -0.20 -0.04 3.15 3.04 1dupA1 PHE 109 HB3 -0.03 -0.02 -0.00 -0.04 3.06 2.96 1dupA1 PHE 109 HD2 -0.05 -0.00 -0.22 -0.04 7.28 6.96 1dupA1 PHE 109 HE2 -0.28 -0.05 -0.10 -0.04 7.38 6.91 1dupA1 PHE 109 HZ -0.18 -0.04 -0.02 -0.04 7.32 7.04 1dupA1 THR 110 H -0.80 0.19 0.09 -0.55 8.28 7.21 1dupA1 THR 110 HA -0.08 0.25 1.05 -0.75 4.39 4.85 1dupA1 THR 110 HB -0.26 -0.01 0.02 -0.04 4.32 4.03 1dupA1 THR 110 HG23 -0.09 -0.00 -0.43 -0.04 1.22 0.66 1dupA1 ILE 111 H 0.02 0.75 0.31 -0.55 8.25 8.78 1dupA1 ILE 111 HA 0.10 0.09 0.59 -0.75 4.18 4.21 1dupA1 ILE 111 HB 0.04 -0.07 0.14 -0.04 1.89 1.95 1dupA1 ILE 111 HG12 0.23 0.02 -0.10 -0.04 1.49 1.60 1dupA1 ILE 111 HG13 0.17 0.06 -0.01 -0.04 1.21 1.38 1dupA1 ILE 111 HG23 0.03 0.01 -0.18 -0.04 0.93 0.75 1dupA1 ILE 111 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.80 1dupA1 GLN 112 H -0.02 0.15 0.15 -0.55 8.47 8.20 1dupA1 GLN 112 HA -0.04 0.12 0.72 -0.75 4.36 4.40 1dupA1 GLN 112 HB2 -0.04 -0.04 0.03 -0.04 2.15 2.05 1dupA1 GLN 112 HB3 -0.04 0.11 0.01 -0.04 2.02 2.06 1dupA1 GLN 112 HG2 -0.11 0.05 -0.02 -0.04 2.40 2.28 1dupA1 GLN 112 HG3 -0.07 0.01 -0.00 -0.04 2.39 2.28 1dupA1 GLN 112 HE21 -0.10 -0.03 -0.10 -0.04 6.97 6.70 1dupA1 GLN 112 HE22 -0.17 0.05 -0.09 -0.04 7.69 7.44 1dupA1 PRO 113 HA -0.04 0.00 0.31 -0.51 4.44 4.21 1dupA1 PRO 113 HB2 0.03 0.01 0.02 -0.04 2.28 2.30 1dupA1 PRO 113 HB3 0.04 0.22 0.03 -0.04 2.02 2.27 1dupA1 PRO 113 HG2 0.01 0.07 -0.09 -0.04 2.03 1.98 1dupA1 PRO 113 HG3 0.01 -0.01 -0.45 -0.04 2.03 1.54 1dupA1 PRO 113 HD2 -0.02 0.11 0.13 -0.04 3.68 3.86 1dupA1 PRO 113 HD3 -0.02 0.08 0.11 -0.04 3.65 3.78 1dupA1 GLY 114 H -0.24 0.68 0.31 -0.55 8.43 8.63 1dupA1 GLY 114 HA2 -0.72 -0.01 0.25 -0.51 4.01 3.02 1dupA1 GLY 114 HA3 -0.12 0.10 0.43 -0.51 4.01 3.90 1dupA1 GLU 115 H -0.10 0.56 -0.23 -0.55 8.60 8.28 1dupA1 GLU 115 HA -0.05 0.04 0.45 -0.75 4.29 3.97 1dupA1 GLU 115 HB2 -0.03 0.01 0.07 -0.04 2.09 2.10 1dupA1 GLU 115 HB3 -0.02 -0.03 0.09 -0.04 1.99 1.99 1dupA1 GLU 115 HG2 0.02 0.18 -0.21 -0.04 2.34 2.30 1dupA1 GLU 115 HG3 0.01 -0.04 0.07 -0.04 2.34 2.33 1dupA1 ARG 116 H -0.03 0.11 0.18 -0.55 8.46 8.17 1dupA1 ARG 116 HA -0.05 0.23 0.54 -0.75 4.34 4.30 1dupA1 ARG 116 HB2 -0.01 -0.05 0.17 -0.04 1.90 1.96 1dupA1 ARG 116 HB3 -0.02 -0.04 0.01 -0.04 1.80 1.71 1dupA1 ARG 116 HG2 -0.03 0.05 -0.16 -0.04 1.67 1.49 1dupA1 ARG 116 HG3 -0.03 0.06 0.02 -0.04 1.67 1.68 1dupA1 ARG 116 HD2 -0.01 -0.07 0.01 -0.04 3.22 3.11 1dupA1 ARG 116 HD3 -0.00 0.05 -0.01 -0.04 3.22 3.22 1dupA1 ILE 117 H -0.04 0.54 0.39 -0.55 8.25 8.59 1dupA1 ILE 117 HA -0.03 0.16 0.90 -0.75 4.18 4.46 1dupA1 ILE 117 HB -0.01 -0.02 -0.01 -0.04 1.89 1.80 1dupA1 ILE 117 HG12 -0.04 0.07 -0.07 -0.04 1.49 1.41 1dupA1 ILE 117 HG13 -0.03 0.03 -0.16 -0.04 1.21 1.01 1dupA1 ILE 117 HG23 0.01 0.01 -0.27 -0.04 0.93 0.64 1dupA1 ILE 117 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.61 1dupA1 ALA 118 H -0.03 0.31 0.30 -0.55 8.40 8.44 1dupA1 ALA 118 HA -0.02 0.07 0.65 -0.75 4.34 4.30 1dupA1 ALA 118 HB3 -0.02 0.03 -0.15 -0.04 1.41 1.23 1dupA1 GLN 119 H -0.02 0.77 0.31 -0.55 8.47 8.98 1dupA1 GLN 119 HA -0.02 0.28 1.00 -0.75 4.36 4.86 1dupA1 GLN 119 HB2 -0.01 -0.02 -0.07 -0.04 2.15 2.02 1dupA1 GLN 119 HB3 -0.01 -0.07 -0.16 -0.04 2.02 1.74 1dupA1 GLN 119 HG2 -0.01 0.13 -0.20 -0.04 2.40 2.28 1dupA1 GLN 119 HG3 -0.01 -0.01 -0.15 -0.04 2.39 2.18 1dupA1 GLN 119 HE21 0.01 -0.11 0.02 -0.04 6.97 6.84 1dupA1 GLN 119 HE22 -0.00 0.51 0.03 -0.04 7.69 8.20 1dupA1 MET 120 H -0.04 0.57 0.34 -0.55 8.47 8.79 1dupA1 MET 120 HA -0.10 0.37 1.09 -0.75 4.52 5.13 1dupA1 MET 120 HB2 -0.08 -0.05 -0.16 -0.04 2.15 1.82 1dupA1 MET 120 HB3 -0.09 -0.00 0.07 -0.04 2.03 1.96 1dupA1 MET 120 HG2 -0.54 0.03 -0.27 -0.04 2.63 1.80 1dupA1 MET 120 HG3 -0.27 0.05 -0.12 -0.04 2.56 2.18 1dupA1 MET 120 HE3 0.06 0.00 -0.15 -0.04 2.10 1.98 1dupA1 ILE 121 H -0.14 0.56 0.37 -0.55 8.25 8.48 1dupA1 ILE 121 HA 0.04 0.26 0.99 -0.75 4.18 4.72 1dupA1 ILE 121 HB 0.04 0.12 0.06 -0.04 1.89 2.07 1dupA1 ILE 121 HG12 -0.05 0.05 0.07 -0.04 1.49 1.52 1dupA1 ILE 121 HG13 -0.04 -0.06 -0.17 -0.04 1.21 0.89 1dupA1 ILE 121 HG23 0.03 -0.01 -0.27 -0.04 0.93 0.64 1dupA1 ILE 121 HD13 0.00 0.00 -0.09 -0.04 0.88 0.75 1dupA1 PHE 122 H 0.22 0.31 0.21 -0.55 8.34 8.52 1dupA1 PHE 122 HA 0.04 0.23 1.08 -0.75 4.62 5.21 1dupA1 PHE 122 HB2 0.05 0.02 0.15 -0.04 3.15 3.33 1dupA1 PHE 122 HB3 0.03 0.03 0.04 -0.04 3.06 3.12 1dupA1 PHE 122 HD2 0.09 0.04 -0.10 -0.04 7.28 7.27 1dupA1 PHE 122 HE2 0.06 -0.02 -0.15 -0.04 7.38 7.23 1dupA1 PHE 122 HZ 0.04 -0.03 -0.14 -0.04 7.32 7.15 1dupA1 VAL 123 H 0.08 0.55 0.25 -0.55 8.24 8.57 1dupA1 VAL 123 HA 0.06 0.23 0.96 -0.75 4.13 4.63 1dupA1 VAL 123 HB 0.03 0.13 0.02 -0.04 2.12 2.26 1dupA1 VAL 123 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.72 1dupA1 VAL 123 HG23 0.01 -0.03 -0.18 -0.04 0.95 0.71 1dupA1 PRO 124 HA 0.03 0.27 0.66 -0.51 4.44 4.90 1dupA1 PRO 124 HB2 0.01 -0.03 -0.01 -0.04 2.28 2.21 1dupA1 PRO 124 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 1dupA1 PRO 124 HG2 0.01 0.00 0.09 -0.04 2.03 2.09 1dupA1 PRO 124 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 1dupA1 PRO 124 HD2 0.02 0.07 0.22 -0.04 3.68 3.95 1dupA1 PRO 124 HD3 0.04 0.19 0.25 -0.04 3.65 4.09 1dupA1 VAL 125 H 0.02 0.54 0.14 -0.55 8.24 8.39 1dupA1 VAL 125 HA 0.01 0.14 0.77 -0.75 4.13 4.30 1dupA1 VAL 125 HB 0.01 -0.01 -0.02 -0.04 2.12 2.06 1dupA1 VAL 125 HG13 0.01 0.01 -0.22 -0.04 0.97 0.73 1dupA1 VAL 125 HG23 0.02 -0.01 -0.32 -0.04 0.95 0.60 1dupA1 VAL 126 H -0.00 0.19 0.10 -0.55 8.24 7.98 1dupA1 VAL 126 HA -0.01 0.17 0.84 -0.75 4.13 4.37 1dupA1 VAL 126 HB -0.01 -0.04 0.05 -0.04 2.12 2.08 1dupA1 VAL 126 HG13 -0.02 -0.00 -0.19 -0.04 0.97 0.71 1dupA1 VAL 126 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.75 1dupA1 GLN 127 H -0.03 0.17 0.08 -0.55 8.47 8.14 1dupA1 GLN 127 HA -0.05 0.12 0.81 -0.75 4.36 4.48 1dupA1 GLN 127 HB2 -0.04 -0.02 0.11 -0.04 2.15 2.17 1dupA1 GLN 127 HB3 -0.06 0.05 0.01 -0.04 2.02 1.98 1dupA1 GLN 127 HG2 -0.03 0.00 0.01 -0.04 2.40 2.34 1dupA1 GLN 127 HG3 -0.02 0.03 -0.16 -0.04 2.39 2.20 1dupA1 GLN 127 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.91 1dupA1 GLN 127 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 1dupA1 ALA 128 H -0.15 0.14 0.10 -0.55 8.40 7.94 1dupA1 ALA 128 HA -0.15 0.09 0.57 -0.75 4.34 4.09 1dupA1 ALA 128 HB3 -0.41 0.01 -0.01 -0.04 1.41 0.95 1dupA1 GLU 129 H -0.15 0.23 0.08 -0.55 8.60 8.21 1dupA1 GLU 129 HA -0.15 0.10 0.70 -0.75 4.29 4.18 1dupA1 GLU 129 HB2 -0.06 0.03 0.00 -0.04 2.09 2.02 1dupA1 GLU 129 HB3 -0.04 -0.02 0.16 -0.04 1.99 2.04 1dupA1 GLU 129 HG2 -0.00 0.05 -0.12 -0.04 2.34 2.23 1dupA1 GLU 129 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.29 1dupA1 PHE 130 H -0.14 0.14 -0.00 -0.55 8.34 7.78 1dupA1 PHE 130 HA 0.03 0.08 0.56 -0.75 4.62 4.53 1dupA1 PHE 130 HB2 0.02 -0.00 0.08 -0.04 3.15 3.21 1dupA1 PHE 130 HB3 0.03 0.01 -0.10 -0.04 3.06 2.96 1dupA1 PHE 130 HD2 0.02 0.02 -0.03 -0.04 7.28 7.25 1dupA1 PHE 130 HE2 0.02 0.01 -0.04 -0.04 7.38 7.32 1dupA1 PHE 130 HZ 0.02 0.01 -0.03 -0.04 7.32 7.27 1dupA1 ASN 131 H 0.23 0.20 0.10 -0.55 8.53 8.51 1dupA1 ASN 131 HA 0.09 0.14 0.78 -0.75 4.76 5.01 1dupA1 ASN 131 HB2 0.08 0.04 0.01 -0.04 2.88 2.96 1dupA1 ASN 131 HB3 0.10 -0.03 0.16 -0.04 2.79 2.98 1dupA1 ASN 131 HD21 0.05 -0.00 -0.08 -0.04 7.03 6.96 1dupA1 ASN 131 HD22 0.08 -0.03 -0.05 -0.04 7.74 7.69 1dupA1 LEU 132 H 0.06 0.16 -0.01 -0.55 8.37 8.04 1dupA1 LEU 132 HA 0.02 0.03 0.54 -0.75 4.35 4.19 1dupA1 LEU 132 HB2 0.03 -0.01 0.05 -0.04 1.64 1.67 1dupA1 LEU 132 HB3 0.02 -0.02 0.13 -0.04 1.64 1.73 1dupA1 LEU 132 HG -0.02 0.05 -0.39 -0.04 1.64 1.25 1dupA1 LEU 132 HD13 -0.03 -0.01 -0.00 -0.04 0.93 0.85 1dupA1 LEU 132 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 1dupA1 VAL 133 H -0.01 0.21 0.23 -0.55 8.24 8.11 1dupA1 VAL 133 HA -0.01 0.17 0.76 -0.75 4.13 4.30 1dupA1 VAL 133 HB -0.01 0.02 0.12 -0.04 2.12 2.21 1dupA1 VAL 133 HG13 0.07 0.05 -0.20 -0.04 0.97 0.84 1dupA1 VAL 133 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.74 1dupA1 GLU 134 H -0.05 0.13 0.18 -0.55 8.60 8.32 1dupA1 GLU 134 HA -0.10 0.20 0.79 -0.75 4.29 4.43 1dupA1 GLU 134 HB2 -0.05 -0.01 0.07 -0.04 2.09 2.06 1dupA1 GLU 134 HB3 -0.06 0.01 0.09 -0.04 1.99 1.99 1dupA1 GLU 134 HG2 -0.03 0.01 -0.00 -0.04 2.34 2.27 1dupA1 GLU 134 HG3 -0.05 0.05 -0.09 -0.04 2.34 2.21 1dupA1 ASP 135 H -0.10 0.15 0.11 -0.55 8.40 8.02 1dupA1 ASP 135 HA -0.26 0.15 0.60 -0.75 4.63 4.37 1dupA1 ASP 135 HB2 -0.05 -0.02 -0.02 -0.04 2.71 2.58 1dupA1 ASP 135 HB3 -0.05 -0.03 0.01 -0.04 2.70 2.60 1dupA1 PHE 136 H -0.15 0.17 0.01 -0.55 8.34 7.82 1dupA1 PHE 136 HA 0.00 0.17 0.37 -0.75 4.62 4.40 1dupA1 PHE 136 HB2 -0.00 0.01 0.08 -0.04 3.15 3.20 1dupA1 PHE 136 HB3 0.00 0.04 0.06 -0.04 3.06 3.12 1dupA1 PHE 136 HD2 -0.00 0.02 -0.03 -0.04 7.28 7.22 1dupA1 PHE 136 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 1dupA1 PHE 136 HZ -0.03 0.01 -0.03 -0.04 7.32 7.23