============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 33 1.000 -49.730 18.314 -61.821 -99.200 -91.000 PHE 54 1.000 -54.198 16.582 -74.257 -99.200 -91.000 PHE 93 1.000 -37.024 3.186 -76.663 -99.200 -91.000 TYR 103 0.840 -32.939 17.130 -73.094 -99.200 -91.000 TYR 141 0.840 -33.815 10.071 -85.876 -99.200 -91.000 HIS 145 0.900 -38.088 0.752 -86.946 -99.200 -91.000 TYR 150 0.840 -35.289 -7.208 -78.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hrdH1 MET 1 HA 0.00 -0.09 0.22 -0.75 4.52 3.90 3hrdH1 MET 1 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.14 3hrdH1 MET 1 HB3 -0.00 -0.02 0.05 -0.04 2.03 2.02 3hrdH1 MET 1 HG2 -0.00 0.02 -0.41 -0.04 2.63 2.20 3hrdH1 MET 1 HG3 0.00 0.01 -0.02 -0.04 2.56 2.51 3hrdH1 MET 1 HE3 -0.00 0.01 -0.04 -0.04 2.10 2.02 3hrdH1 ASN 2 H 0.00 0.11 0.10 -0.55 8.53 8.19 3hrdH1 ASN 2 HA -0.00 0.16 0.87 -0.75 4.76 5.03 3hrdH1 ASN 2 HB2 0.00 -0.01 0.03 -0.04 2.88 2.86 3hrdH1 ASN 2 HB3 0.00 0.03 0.06 -0.04 2.79 2.84 3hrdH1 ASN 2 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 3hrdH1 ASN 2 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 3hrdH1 LYS 3 H -0.00 0.10 0.09 -0.55 8.42 8.06 3hrdH1 LYS 3 HA -0.00 0.03 0.27 -0.75 4.32 3.87 3hrdH1 LYS 3 HB2 -0.00 -0.02 -0.03 -0.04 1.87 1.77 3hrdH1 LYS 3 HB3 -0.00 0.03 -0.27 -0.04 1.79 1.51 3hrdH1 LYS 3 HG2 -0.01 -0.08 -0.21 -0.04 1.46 1.12 3hrdH1 LYS 3 HG3 -0.00 0.02 -0.02 -0.04 1.46 1.41 3hrdH1 LYS 3 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 3hrdH1 LYS 3 HD3 -0.01 0.07 -0.18 -0.04 1.68 1.52 3hrdH1 LYS 3 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.85 3hrdH1 LYS 3 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 3hrdH1 ILE 4 H 0.00 0.71 0.33 -0.55 8.25 8.75 3hrdH1 ILE 4 HA 0.01 0.18 0.95 -0.75 4.18 4.56 3hrdH1 ILE 4 HB 0.01 0.04 0.05 -0.04 1.89 1.95 3hrdH1 ILE 4 HG12 0.01 0.10 0.06 -0.04 1.49 1.61 3hrdH1 ILE 4 HG13 0.02 -0.03 -0.21 -0.04 1.21 0.95 3hrdH1 ILE 4 HG23 0.01 0.02 -0.03 -0.04 0.93 0.89 3hrdH1 ILE 4 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 3hrdH1 THR 5 H 0.01 0.17 0.16 -0.55 8.28 8.07 3hrdH1 THR 5 HA 0.02 0.14 0.77 -0.75 4.39 4.56 3hrdH1 THR 5 HB 0.02 -0.01 0.12 -0.04 4.32 4.41 3hrdH1 THR 5 HG23 0.02 -0.01 -0.20 -0.04 1.22 1.00 3hrdH1 ILE 6 H 0.04 0.68 0.28 -0.55 8.25 8.70 3hrdH1 ILE 6 HA 0.04 0.18 1.04 -0.75 4.18 4.69 3hrdH1 ILE 6 HB 0.08 -0.00 0.10 -0.04 1.89 2.03 3hrdH1 ILE 6 HG12 0.04 0.04 -0.19 -0.04 1.49 1.34 3hrdH1 ILE 6 HG13 0.04 0.03 -0.39 -0.04 1.21 0.85 3hrdH1 ILE 6 HG23 0.09 -0.01 -0.31 -0.04 0.93 0.65 3hrdH1 ILE 6 HD13 0.05 0.01 -0.29 -0.04 0.88 0.61 3hrdH1 ASN 7 H 0.04 0.19 0.22 -0.55 8.53 8.43 3hrdH1 ASN 7 HA 0.04 0.27 1.07 -0.75 4.76 5.39 3hrdH1 ASN 7 HB2 0.02 -0.06 0.16 -0.04 2.88 2.96 3hrdH1 ASN 7 HB3 0.02 0.09 0.09 -0.04 2.79 2.94 3hrdH1 ASN 7 HD21 0.02 0.01 -0.11 -0.04 7.03 6.91 3hrdH1 ASN 7 HD22 0.02 0.00 -0.01 -0.04 7.74 7.72 3hrdH1 LEU 8 H 0.02 0.65 0.34 -0.55 8.37 8.84 3hrdH1 LEU 8 HA -0.00 0.10 0.64 -0.75 4.35 4.33 3hrdH1 LEU 8 HB2 0.00 0.07 0.10 -0.04 1.64 1.78 3hrdH1 LEU 8 HB3 0.04 0.15 -0.24 -0.04 1.64 1.54 3hrdH1 LEU 8 HG -0.09 -0.08 -0.42 -0.04 1.64 1.01 3hrdH1 LEU 8 HD13 -0.05 -0.01 -0.19 -0.04 0.93 0.64 3hrdH1 LEU 8 HD23 0.05 0.01 -0.26 -0.04 0.89 0.66 3hrdH1 ASN 9 H -0.04 0.76 0.32 -0.55 8.53 9.02 3hrdH1 ASN 9 HA -0.04 0.24 0.95 -0.75 4.76 5.15 3hrdH1 ASN 9 HB2 -0.03 0.02 -0.04 -0.04 2.88 2.79 3hrdH1 ASN 9 HB3 -0.04 -0.04 0.25 -0.04 2.79 2.91 3hrdH1 ASN 9 HD21 -0.03 0.06 -0.39 -0.04 7.03 6.64 3hrdH1 ASN 9 HD22 -0.03 0.00 -0.23 -0.04 7.74 7.45 3hrdH1 LEU 10 H -0.10 0.41 0.18 -0.55 8.37 8.31 3hrdH1 LEU 10 HA -0.12 0.15 0.90 -0.75 4.35 4.53 3hrdH1 LEU 10 HB2 -0.36 -0.03 -0.03 -0.04 1.64 1.18 3hrdH1 LEU 10 HB3 -0.27 0.06 0.11 -0.04 1.64 1.50 3hrdH1 LEU 10 HG -0.21 0.02 -0.20 -0.04 1.64 1.21 3hrdH1 LEU 10 HD13 -0.18 -0.01 -0.04 -0.04 0.93 0.66 3hrdH1 LEU 10 HD23 -0.86 0.01 -0.06 -0.04 0.89 -0.07 3hrdH1 ASN 11 H -0.07 0.59 0.39 -0.55 8.53 8.89 3hrdH1 ASN 11 HA -0.04 0.02 0.46 -0.75 4.76 4.44 3hrdH1 ASN 11 HB2 -0.06 0.09 -0.16 -0.04 2.88 2.71 3hrdH1 ASN 11 HB3 -0.04 0.08 0.20 -0.04 2.79 3.00 3hrdH1 ASN 11 HD21 -0.05 -0.15 -0.02 -0.04 7.03 6.77 3hrdH1 ASN 11 HD22 -0.07 0.14 -0.10 -0.04 7.74 7.66 3hrdH1 GLY 12 H -0.04 0.10 -0.30 -0.55 8.43 7.64 3hrdH1 GLY 12 HA2 -0.03 -0.03 0.25 -0.51 4.01 3.70 3hrdH1 GLY 12 HA3 -0.02 0.14 0.53 -0.51 4.01 4.15 3hrdH1 GLU 13 H -0.04 0.57 -0.33 -0.55 8.60 8.26 3hrdH1 GLU 13 HA -0.02 0.16 0.96 -0.75 4.29 4.64 3hrdH1 GLU 13 HB2 -0.01 0.00 0.00 -0.04 2.09 2.04 3hrdH1 GLU 13 HB3 -0.01 0.04 -0.11 -0.04 1.99 1.86 3hrdH1 GLU 13 HG2 -0.04 0.22 -0.02 -0.04 2.34 2.47 3hrdH1 GLU 13 HG3 -0.03 -0.09 -0.13 -0.04 2.34 2.05 3hrdH1 ALA 14 H -0.01 0.15 0.14 -0.55 8.40 8.14 3hrdH1 ALA 14 HA -0.02 0.11 0.72 -0.75 4.34 4.41 3hrdH1 ALA 14 HB3 -0.00 0.00 0.12 -0.04 1.41 1.49 3hrdH1 ARG 15 H -0.01 0.59 0.54 -0.55 8.46 9.03 3hrdH1 ARG 15 HA 0.05 0.19 0.94 -0.75 4.34 4.77 3hrdH1 ARG 15 HB2 -0.03 -0.05 0.04 -0.04 1.90 1.82 3hrdH1 ARG 15 HB3 0.17 -0.02 0.08 -0.04 1.80 1.98 3hrdH1 ARG 15 HG2 -0.06 0.10 -0.16 -0.04 1.67 1.51 3hrdH1 ARG 15 HG3 -0.13 -0.04 -0.03 -0.04 1.67 1.43 3hrdH1 ARG 15 HD2 0.03 0.14 -0.16 -0.04 3.22 3.20 3hrdH1 ARG 15 HD3 0.01 0.00 -0.13 -0.04 3.22 3.07 3hrdH1 SER 16 H 0.11 0.28 0.17 -0.55 8.46 8.48 3hrdH1 SER 16 HA 0.08 0.30 0.85 -0.75 4.49 4.97 3hrdH1 SER 16 HB2 0.04 0.07 -0.13 -0.04 3.95 3.88 3hrdH1 SER 16 HB3 0.04 -0.03 0.01 -0.04 3.93 3.91 3hrdH1 ILE 17 H 0.08 0.64 0.33 -0.55 8.25 8.75 3hrdH1 ILE 17 HA 0.02 0.15 0.87 -0.75 4.18 4.47 3hrdH1 ILE 17 HB 0.02 0.06 -0.19 -0.04 1.89 1.73 3hrdH1 ILE 17 HG12 -0.05 -0.01 -0.47 -0.04 1.49 0.91 3hrdH1 ILE 17 HG13 -0.06 0.01 0.04 -0.04 1.21 1.16 3hrdH1 ILE 17 HG23 0.08 -0.01 -0.09 -0.04 0.93 0.88 3hrdH1 ILE 17 HD13 -0.27 0.00 -0.10 -0.04 0.88 0.47 3hrdH1 VAL 18 H -0.01 0.21 0.14 -0.55 8.24 8.04 3hrdH1 VAL 18 HA 0.01 0.32 0.95 -0.75 4.13 4.65 3hrdH1 VAL 18 HB -0.00 -0.01 0.14 -0.04 2.12 2.20 3hrdH1 VAL 18 HG13 -0.00 -0.01 -0.29 -0.04 0.97 0.63 3hrdH1 VAL 18 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.81 3hrdH1 THR 19 H -0.00 0.67 0.28 -0.55 8.28 8.68 3hrdH1 THR 19 HA -0.02 0.12 0.65 -0.75 4.39 4.39 3hrdH1 THR 19 HB -0.05 0.07 -0.22 -0.04 4.32 4.07 3hrdH1 THR 19 HG23 -0.01 0.02 -0.25 -0.04 1.22 0.93 3hrdH1 GLU 20 H -0.01 0.14 0.11 -0.55 8.60 8.29 3hrdH1 GLU 20 HA -0.00 0.14 0.45 -0.75 4.29 4.12 3hrdH1 GLU 20 HB2 -0.01 -0.00 0.05 -0.04 2.09 2.08 3hrdH1 GLU 20 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.93 3hrdH1 GLU 20 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.34 3hrdH1 GLU 20 HG3 -0.01 0.04 -0.05 -0.04 2.34 2.28 3hrdH1 PRO 21 HA 0.01 0.08 0.57 -0.51 4.44 4.58 3hrdH1 PRO 21 HB2 0.01 -0.02 0.07 -0.04 2.28 2.30 3hrdH1 PRO 21 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 3hrdH1 PRO 21 HG2 0.00 0.01 0.01 -0.04 2.03 2.01 3hrdH1 PRO 21 HG3 0.00 0.12 0.07 -0.04 2.03 2.18 3hrdH1 PRO 21 HD2 -0.00 0.09 0.15 -0.04 3.68 3.87 3hrdH1 PRO 21 HD3 0.00 0.23 0.27 -0.04 3.65 4.11 3hrdH1 ASN 22 H -0.00 0.12 -0.25 -0.55 8.53 7.85 3hrdH1 ASN 22 HA -0.00 0.11 0.53 -0.75 4.76 4.64 3hrdH1 ASN 22 HB2 -0.00 0.02 0.12 -0.04 2.88 2.98 3hrdH1 ASN 22 HB3 -0.00 0.03 0.07 -0.04 2.79 2.84 3hrdH1 ASN 22 HD21 -0.00 0.01 0.02 -0.04 7.03 7.02 3hrdH1 ASN 22 HD22 -0.00 0.01 0.05 -0.04 7.74 7.76 3hrdH1 LYS 23 H -0.00 0.67 0.14 -0.55 8.42 8.68 3hrdH1 LYS 23 HA -0.00 0.09 0.50 -0.75 4.32 4.15 3hrdH1 LYS 23 HB2 -0.00 -0.10 0.09 -0.04 1.87 1.82 3hrdH1 LYS 23 HB3 -0.00 0.16 -0.23 -0.04 1.79 1.68 3hrdH1 LYS 23 HG2 -0.00 0.07 -0.31 -0.04 1.46 1.18 3hrdH1 LYS 23 HG3 0.00 -0.10 -0.30 -0.04 1.46 1.03 3hrdH1 LYS 23 HD2 -0.00 -0.01 -0.13 -0.04 1.69 1.50 3hrdH1 LYS 23 HD3 -0.01 -0.08 -0.16 -0.04 1.68 1.39 3hrdH1 LYS 23 HE2 -0.01 0.01 -0.14 -0.04 2.99 2.80 3hrdH1 LYS 23 HE3 -0.01 0.19 -0.14 -0.04 2.99 2.98 3hrdH1 ARG 24 H -0.00 0.11 0.19 -0.55 8.46 8.21 3hrdH1 ARG 24 HA -0.01 0.29 0.90 -0.75 4.34 4.76 3hrdH1 ARG 24 HB2 -0.01 -0.22 0.15 -0.04 1.90 1.79 3hrdH1 ARG 24 HB3 -0.02 0.15 0.22 -0.04 1.80 2.11 3hrdH1 ARG 24 HG2 -0.01 0.11 -0.08 -0.04 1.67 1.65 3hrdH1 ARG 24 HG3 -0.01 -0.08 0.01 -0.04 1.67 1.55 3hrdH1 ARG 24 HD2 -0.01 0.12 0.12 -0.04 3.22 3.41 3hrdH1 ARG 24 HD3 -0.00 0.08 0.05 -0.04 3.22 3.30 3hrdH1 LEU 25 H -0.04 1.00 0.26 -0.55 8.37 9.04 3hrdH1 LEU 25 HA 0.01 0.04 0.31 -0.75 4.35 3.95 3hrdH1 LEU 25 HB2 -0.08 0.05 -0.23 -0.04 1.64 1.34 3hrdH1 LEU 25 HB3 -0.09 0.03 0.08 -0.04 1.64 1.62 3hrdH1 LEU 25 HG -0.04 -0.04 -0.21 -0.04 1.64 1.30 3hrdH1 LEU 25 HD13 0.04 0.00 -0.02 -0.04 0.93 0.91 3hrdH1 LEU 25 HD23 -0.20 0.02 -0.16 -0.04 0.89 0.51 3hrdH1 LEU 26 H -0.02 0.37 -0.18 -0.55 8.37 8.00 3hrdH1 LEU 26 HA -0.00 0.09 0.34 -0.75 4.35 4.02 3hrdH1 LEU 26 HB2 -0.02 -0.12 -0.29 -0.04 1.64 1.18 3hrdH1 LEU 26 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.51 3hrdH1 LEU 26 HG 0.00 0.04 -0.46 -0.04 1.64 1.18 3hrdH1 LEU 26 HD13 -0.01 0.02 -0.12 -0.04 0.93 0.79 3hrdH1 LEU 26 HD23 0.00 -0.03 -0.09 -0.04 0.89 0.74 3hrdH1 ASP 27 H 0.00 0.10 -0.26 -0.55 8.40 7.70 3hrdH1 ASP 27 HA 0.01 0.07 0.40 -0.75 4.63 4.36 3hrdH1 ASP 27 HB2 0.00 0.11 0.13 -0.04 2.71 2.92 3hrdH1 ASP 27 HB3 0.00 0.05 0.02 -0.04 2.70 2.73 3hrdH1 LEU 28 H 0.03 0.46 -0.17 -0.55 8.37 8.15 3hrdH1 LEU 28 HA 0.01 -0.01 0.28 -0.75 4.35 3.88 3hrdH1 LEU 28 HB2 0.05 -0.02 0.02 -0.04 1.64 1.65 3hrdH1 LEU 28 HB3 0.10 0.13 0.09 -0.04 1.64 1.92 3hrdH1 LEU 28 HG 0.30 -0.01 -0.25 -0.04 1.64 1.64 3hrdH1 LEU 28 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.79 3hrdH1 LEU 28 HD23 0.20 0.01 -0.12 -0.04 0.89 0.94 3hrdH1 LEU 29 H 0.09 0.52 -0.25 -0.55 8.37 8.19 3hrdH1 LEU 29 HA 0.35 0.02 0.36 -0.75 4.35 4.33 3hrdH1 LEU 29 HB2 0.05 0.08 0.12 -0.04 1.64 1.84 3hrdH1 LEU 29 HB3 0.05 -0.06 -0.01 -0.04 1.64 1.58 3hrdH1 LEU 29 HG 0.06 0.22 0.02 -0.04 1.64 1.90 3hrdH1 LEU 29 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.75 3hrdH1 LEU 29 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.75 3hrdH1 ARG 30 H 0.05 0.57 -0.05 -0.55 8.46 8.48 3hrdH1 ARG 30 HA 0.04 0.11 0.19 -0.75 4.34 3.92 3hrdH1 ARG 30 HB2 0.02 -0.01 0.15 -0.04 1.90 2.01 3hrdH1 ARG 30 HB3 0.02 -0.04 -0.11 -0.04 1.80 1.63 3hrdH1 ARG 30 HG2 0.01 0.05 0.04 -0.04 1.67 1.73 3hrdH1 ARG 30 HG3 0.01 -0.02 0.07 -0.04 1.67 1.69 3hrdH1 ARG 30 HD2 0.01 0.13 -0.03 -0.04 3.22 3.29 3hrdH1 ARG 30 HD3 0.01 -0.13 -0.10 -0.04 3.22 2.97 3hrdH1 GLU 31 H 0.02 0.65 0.02 -0.55 8.60 8.74 3hrdH1 GLU 31 HA -0.00 0.12 0.60 -0.75 4.29 4.26 3hrdH1 GLU 31 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 3hrdH1 GLU 31 HB3 -0.02 0.00 -0.04 -0.04 1.99 1.89 3hrdH1 GLU 31 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 3hrdH1 GLU 31 HG3 -0.01 -0.03 -0.00 -0.04 2.34 2.26 3hrdH1 ASP 32 H -0.06 0.26 0.06 -0.55 8.40 8.11 3hrdH1 ASP 32 HA -0.17 0.07 0.46 -0.75 4.63 4.23 3hrdH1 ASP 32 HB2 -0.34 0.23 0.14 -0.04 2.71 2.70 3hrdH1 ASP 32 HB3 -0.54 -0.02 -0.00 -0.04 2.70 2.09 3hrdH1 PHE 33 H 0.05 0.28 -0.22 -0.55 8.34 7.89 3hrdH1 PHE 33 HA 0.00 0.21 0.88 -0.75 4.62 4.95 3hrdH1 PHE 33 HB2 0.00 0.09 0.13 -0.04 3.15 3.33 3hrdH1 PHE 33 HB3 0.00 -0.07 0.10 -0.04 3.06 3.05 3hrdH1 PHE 33 HD2 0.00 0.03 -0.16 -0.04 7.28 7.11 3hrdH1 PHE 33 HE2 0.01 -0.03 -0.15 -0.04 7.38 7.17 3hrdH1 PHE 33 HZ 0.01 -0.02 -0.19 -0.04 7.32 7.08 3hrdH1 GLY 34 H 0.05 0.14 -0.53 -0.55 8.43 7.55 3hrdH1 GLY 34 HA2 0.03 0.20 0.34 -0.51 4.01 4.07 3hrdH1 GLY 34 HA3 0.05 0.01 0.33 -0.51 4.01 3.88 3hrdH1 LEU 35 H 0.10 0.50 -0.33 -0.55 8.37 8.09 3hrdH1 LEU 35 HA 0.03 0.05 0.58 -0.75 4.35 4.26 3hrdH1 LEU 35 HB2 0.05 0.04 -0.01 -0.04 1.64 1.68 3hrdH1 LEU 35 HB3 0.01 -0.22 0.05 -0.04 1.64 1.43 3hrdH1 LEU 35 HG 0.09 0.22 -0.11 -0.04 1.64 1.80 3hrdH1 LEU 35 HD13 -0.05 -0.04 -0.04 -0.04 0.93 0.76 3hrdH1 LEU 35 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 3hrdH1 THR 36 H 0.02 0.41 0.16 -0.55 8.28 8.32 3hrdH1 THR 36 HA 0.01 0.19 0.55 -0.75 4.39 4.39 3hrdH1 THR 36 HB 0.02 -0.03 0.11 -0.04 4.32 4.38 3hrdH1 THR 36 HG23 0.02 0.05 -0.07 -0.04 1.22 1.18 3hrdH1 SER 37 H -0.01 0.03 -0.38 -0.55 8.46 7.55 3hrdH1 SER 37 HA -0.04 0.15 0.48 -0.75 4.49 4.33 3hrdH1 SER 37 HB2 -0.05 0.02 0.09 -0.04 3.95 3.97 3hrdH1 SER 37 HB3 -0.03 0.03 0.05 -0.04 3.93 3.95 3hrdH1 VAL 38 H -0.03 0.18 -0.32 -0.55 8.24 7.52 3hrdH1 VAL 38 HA -0.07 0.10 0.53 -0.75 4.13 3.95 3hrdH1 VAL 38 HB -0.01 0.09 0.14 -0.04 2.12 2.30 3hrdH1 VAL 38 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 3hrdH1 VAL 38 HG23 -0.02 -0.03 -0.02 -0.04 0.95 0.84 3hrdH1 LYS 39 H -0.16 0.35 0.25 -0.55 8.42 8.31 3hrdH1 LYS 39 HA -0.08 0.19 0.48 -0.75 4.32 4.16 3hrdH1 LYS 39 HB2 -0.48 -0.13 -0.02 -0.04 1.87 1.19 3hrdH1 LYS 39 HB3 -0.70 -0.10 0.02 -0.04 1.79 0.97 3hrdH1 LYS 39 HG2 -0.35 0.19 0.18 -0.04 1.46 1.44 3hrdH1 LYS 39 HG3 -1.08 0.05 0.16 -0.04 1.46 0.54 3hrdH1 LYS 39 HD2 -0.11 -0.09 -0.01 -0.04 1.69 1.45 3hrdH1 LYS 39 HD3 -0.12 0.07 -0.36 -0.04 1.68 1.23 3hrdH1 LYS 39 HE2 -0.13 0.06 0.12 -0.04 2.99 3.00 3hrdH1 LYS 39 HE3 -0.07 -0.08 0.06 -0.04 2.99 2.85 3hrdH1 GLU 40 H 0.09 0.31 0.00 -0.55 8.60 8.46 3hrdH1 GLU 40 HA 0.02 -0.03 0.77 -0.75 4.29 4.30 3hrdH1 GLU 40 HB2 0.02 0.06 -0.05 -0.04 2.09 2.09 3hrdH1 GLU 40 HB3 0.06 0.11 0.12 -0.04 1.99 2.23 3hrdH1 GLU 40 HG2 0.05 0.08 -0.10 -0.04 2.34 2.33 3hrdH1 GLU 40 HG3 0.03 -0.28 -0.08 -0.04 2.34 1.97 3hrdH1 GLY 41 H 0.07 -0.01 0.00 -0.55 8.43 7.95 3hrdH1 GLY 41 HA2 0.21 0.31 0.73 -0.51 4.01 4.75 3hrdH1 GLY 41 HA3 0.18 -0.00 0.30 -0.51 4.01 3.98 3hrdH1 CYS 42 H 0.05 -0.25 0.07 -0.55 8.50 7.82 3hrdH1 CYS 42 HA 0.03 0.37 0.77 -0.75 4.58 4.99 3hrdH1 CYS 42 HB2 0.03 0.17 0.07 -0.04 2.97 3.20 3hrdH1 CYS 42 HB3 0.04 0.14 -0.17 -0.04 2.97 2.94 3hrdH1 SER 43 H 0.02 -0.18 0.15 -0.55 8.46 7.90 3hrdH1 SER 43 HA 0.01 -0.01 0.35 -0.75 4.49 4.08 3hrdH1 SER 43 HB2 0.01 0.31 0.25 -0.04 3.95 4.48 3hrdH1 SER 43 HB3 0.01 0.04 0.18 -0.04 3.93 4.12 3hrdH1 GLU 44 H 0.01 -0.18 -0.35 -0.55 8.60 7.54 3hrdH1 GLU 44 HA 0.00 0.36 0.87 -0.75 4.29 4.77 3hrdH1 GLU 44 HB2 0.01 0.07 0.15 -0.04 2.09 2.27 3hrdH1 GLU 44 HB3 0.01 0.14 -0.07 -0.04 1.99 2.02 3hrdH1 GLU 44 HG2 0.01 0.13 -0.18 -0.04 2.34 2.26 3hrdH1 GLU 44 HG3 0.01 -0.24 -0.12 -0.04 2.34 1.95 3hrdH1 GLY 45 H 0.00 -0.08 -0.06 -0.55 8.43 7.75 3hrdH1 GLY 45 HA2 -0.00 -0.12 0.26 -0.51 4.01 3.64 3hrdH1 GLY 45 HA3 -0.00 0.27 0.40 -0.51 4.01 4.17 3hrdH1 GLU 46 H 0.01 -0.14 -0.31 -0.55 8.60 7.61 3hrdH1 GLU 46 HA 0.02 0.34 0.66 -0.75 4.29 4.55 3hrdH1 GLU 46 HB2 0.02 -0.18 0.04 -0.04 2.09 1.94 3hrdH1 GLU 46 HB3 0.03 0.09 -0.07 -0.04 1.99 1.99 3hrdH1 GLU 46 HG2 0.01 0.08 -0.20 -0.04 2.34 2.19 3hrdH1 GLU 46 HG3 0.02 0.02 -0.05 -0.04 2.34 2.27 3hrdH1 CYS 47 H 0.03 -0.10 0.04 -0.55 8.50 7.93 3hrdH1 CYS 47 HA 0.06 0.22 0.47 -0.75 4.58 4.56 3hrdH1 CYS 47 HB2 0.07 0.12 0.10 -0.04 2.97 3.23 3hrdH1 CYS 47 HB3 0.06 0.12 0.05 -0.04 2.97 3.15 3hrdH1 GLY 48 H 0.02 -0.08 -0.27 -0.55 8.43 7.55 3hrdH1 GLY 48 HA2 0.00 0.03 0.23 -0.51 4.01 3.76 3hrdH1 GLY 48 HA3 0.02 0.40 0.55 -0.51 4.01 4.47 3hrdH1 ALA 49 H 0.01 -0.01 -0.48 -0.55 8.40 7.37 3hrdH1 ALA 49 HA -0.07 0.12 0.41 -0.75 4.34 4.06 3hrdH1 ALA 49 HB3 -0.11 -0.02 -0.01 -0.04 1.41 1.24 3hrdH1 CYS 50 H -0.03 -0.17 -0.50 -0.55 8.50 7.26 3hrdH1 CYS 50 HA -0.05 0.27 0.73 -0.75 4.58 4.76 3hrdH1 CYS 50 HB2 -0.03 0.02 0.13 -0.04 2.97 3.05 3hrdH1 CYS 50 HB3 -0.02 0.03 0.15 -0.04 2.97 3.09 3hrdH1 THR 51 H -0.03 0.48 -0.30 -0.55 8.28 7.88 3hrdH1 THR 51 HA -0.02 0.24 0.60 -0.75 4.39 4.45 3hrdH1 THR 51 HB -0.02 -0.07 0.13 -0.04 4.32 4.32 3hrdH1 THR 51 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.02 3hrdH1 VAL 52 H -0.01 0.41 0.41 -0.55 8.24 8.50 3hrdH1 VAL 52 HA -0.01 0.14 0.75 -0.75 4.13 4.25 3hrdH1 VAL 52 HB 0.01 0.03 -0.04 -0.04 2.12 2.08 3hrdH1 VAL 52 HG13 -0.02 0.02 -0.24 -0.04 0.97 0.68 3hrdH1 VAL 52 HG23 0.01 0.00 -0.23 -0.04 0.95 0.70 3hrdH1 ILE 53 H 0.01 0.56 0.24 -0.55 8.25 8.51 3hrdH1 ILE 53 HA 0.05 0.14 0.41 -0.75 4.18 4.02 3hrdH1 ILE 53 HB 0.01 -0.10 0.21 -0.04 1.89 1.97 3hrdH1 ILE 53 HG12 0.01 0.10 -0.14 -0.04 1.49 1.42 3hrdH1 ILE 53 HG13 -0.00 -0.07 -0.00 -0.04 1.21 1.09 3hrdH1 ILE 53 HG23 0.01 0.00 -0.31 -0.04 0.93 0.58 3hrdH1 ILE 53 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 3hrdH1 PHE 54 H 0.17 1.02 0.30 -0.55 8.34 9.28 3hrdH1 PHE 54 HA -0.02 0.08 0.80 -0.75 4.62 4.73 3hrdH1 PHE 54 HB2 -0.01 -0.11 -0.05 -0.04 3.15 2.93 3hrdH1 PHE 54 HB3 -0.01 0.13 0.14 -0.04 3.06 3.28 3hrdH1 PHE 54 HD2 -0.01 -0.01 -0.08 -0.04 7.28 7.14 3hrdH1 PHE 54 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.25 3hrdH1 PHE 54 HZ -0.00 0.28 -0.02 -0.04 7.32 7.54 3hrdH1 ASN 55 H -0.14 0.72 0.27 -0.55 8.53 8.83 3hrdH1 ASN 55 HA -0.15 0.01 0.42 -0.75 4.76 4.29 3hrdH1 ASN 55 HB2 -0.32 0.22 0.05 -0.04 2.88 2.79 3hrdH1 ASN 55 HB3 -0.19 0.02 0.22 -0.04 2.79 2.80 3hrdH1 ASN 55 HD21 -0.63 0.03 -0.02 -0.04 7.03 6.37 3hrdH1 ASN 55 HD22 -0.66 0.06 -0.06 -0.04 7.74 7.03 3hrdH1 GLY 56 H -0.04 0.09 -0.12 -0.55 8.43 7.81 3hrdH1 GLY 56 HA2 -0.02 -0.01 0.26 -0.51 4.01 3.73 3hrdH1 GLY 56 HA3 -0.03 0.11 0.34 -0.51 4.01 3.93 3hrdH1 ASP 57 H 0.01 0.29 -1.24 -0.55 8.40 6.92 3hrdH1 ASP 57 HA 0.02 0.24 0.99 -0.75 4.63 5.13 3hrdH1 ASP 57 HB2 0.07 0.11 0.07 -0.04 2.71 2.91 3hrdH1 ASP 57 HB3 0.05 0.02 0.01 -0.04 2.70 2.74 3hrdH1 PRO 58 HA 0.04 0.20 0.60 -0.51 4.44 4.77 3hrdH1 PRO 58 HB2 0.02 -0.04 -0.04 -0.04 2.28 2.18 3hrdH1 PRO 58 HB3 0.02 0.02 -0.04 -0.04 2.02 1.97 3hrdH1 PRO 58 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 3hrdH1 PRO 58 HG3 0.02 0.10 0.10 -0.04 2.03 2.20 3hrdH1 PRO 58 HD2 0.03 0.12 0.24 -0.04 3.68 4.02 3hrdH1 PRO 58 HD3 0.02 0.18 0.15 -0.04 3.65 3.96 3hrdH1 VAL 59 H 0.02 0.37 0.40 -0.55 8.24 8.48 3hrdH1 VAL 59 HA 0.00 0.19 0.69 -0.75 4.13 4.25 3hrdH1 VAL 59 HB -0.09 -0.04 -0.01 -0.04 2.12 1.94 3hrdH1 VAL 59 HG13 0.13 0.06 -0.31 -0.04 0.97 0.81 3hrdH1 VAL 59 HG23 -0.17 -0.01 -0.17 -0.04 0.95 0.56 3hrdH1 THR 60 H -0.03 0.26 0.10 -0.55 8.28 8.05 3hrdH1 THR 60 HA -0.03 0.10 0.60 -0.75 4.39 4.31 3hrdH1 THR 60 HB -0.02 -0.24 0.03 -0.04 4.32 4.05 3hrdH1 THR 60 HG23 -0.01 0.07 -0.01 -0.04 1.22 1.23 3hrdH1 THR 61 H -0.05 0.54 0.13 -0.55 8.28 8.35 3hrdH1 THR 61 HA -0.11 0.14 0.40 -0.75 4.39 4.06 3hrdH1 THR 61 HB -0.05 -0.15 -0.11 -0.04 4.32 3.97 3hrdH1 THR 61 HG23 -0.07 0.06 -0.05 -0.04 1.22 1.11 3hrdH1 CYS 62 H -0.03 0.05 -0.35 -0.55 8.50 7.62 3hrdH1 CYS 62 HA -0.02 0.09 0.57 -0.75 4.58 4.47 3hrdH1 CYS 62 HB2 -0.00 0.10 0.10 -0.04 2.97 3.12 3hrdH1 CYS 62 HB3 -0.01 -0.03 0.07 -0.04 2.97 2.97 3hrdH1 CYS 63 H -0.05 0.31 -0.46 -0.55 8.50 7.76 3hrdH1 CYS 63 HA -0.02 0.22 0.76 -0.75 4.58 4.79 3hrdH1 CYS 63 HB2 -0.04 0.15 0.04 -0.04 2.97 3.07 3hrdH1 CYS 63 HB3 -0.03 0.05 0.13 -0.04 2.97 3.08 3hrdH1 MET 64 H -0.06 0.14 -0.28 -0.55 8.47 7.72 3hrdH1 MET 64 HA -0.06 0.28 1.03 -0.75 4.52 5.01 3hrdH1 MET 64 HB2 -0.15 -0.12 0.02 -0.04 2.15 1.85 3hrdH1 MET 64 HB3 -0.17 0.10 -0.03 -0.04 2.03 1.88 3hrdH1 MET 64 HG2 -0.17 0.11 -0.17 -0.04 2.63 2.37 3hrdH1 MET 64 HG3 -0.13 -0.03 -0.25 -0.04 2.56 2.11 3hrdH1 MET 64 HE3 -1.19 0.02 -0.14 -0.04 2.10 0.76 3hrdH1 LEU 65 H -0.04 0.22 0.16 -0.55 8.37 8.17 3hrdH1 LEU 65 HA -0.01 0.21 0.81 -0.75 4.35 4.60 3hrdH1 LEU 65 HB2 -0.01 0.02 0.19 -0.04 1.64 1.80 3hrdH1 LEU 65 HB3 -0.00 -0.09 0.05 -0.04 1.64 1.56 3hrdH1 LEU 65 HG -0.00 0.16 0.14 -0.04 1.64 1.90 3hrdH1 LEU 65 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 3hrdH1 LEU 65 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 3hrdH1 ALA 66 H -0.00 0.69 0.17 -0.55 8.40 8.71 3hrdH1 ALA 66 HA 0.02 -0.04 0.16 -0.75 4.34 3.73 3hrdH1 ALA 66 HB3 0.02 0.02 -0.09 -0.04 1.41 1.32 3hrdH1 GLY 67 H 0.02 0.14 -0.25 -0.55 8.43 7.79 3hrdH1 GLY 67 HA2 0.04 0.07 0.32 -0.51 4.01 3.93 3hrdH1 GLY 67 HA3 0.02 0.05 0.27 -0.51 4.01 3.84 3hrdH1 GLN 68 H 0.02 0.64 -0.21 -0.55 8.47 8.36 3hrdH1 GLN 68 HA 0.06 0.10 0.47 -0.75 4.36 4.24 3hrdH1 GLN 68 HB2 -0.03 0.05 0.06 -0.04 2.15 2.19 3hrdH1 GLN 68 HB3 0.04 0.02 0.11 -0.04 2.02 2.14 3hrdH1 GLN 68 HG2 0.03 0.05 0.05 -0.04 2.40 2.49 3hrdH1 GLN 68 HG3 0.01 -0.07 0.10 -0.04 2.39 2.39 3hrdH1 GLN 68 HE21 0.00 0.03 0.05 -0.04 6.97 7.01 3hrdH1 GLN 68 HE22 0.02 0.04 0.04 -0.04 7.69 7.76 3hrdH1 ALA 69 H 0.07 0.45 -0.47 -0.55 8.40 7.90 3hrdH1 ALA 69 HA 0.36 0.10 0.52 -0.75 4.34 4.56 3hrdH1 ALA 69 HB3 0.10 -0.01 -0.02 -0.04 1.41 1.44 3hrdH1 ASP 70 H 0.09 0.30 -0.46 -0.55 8.40 7.79 3hrdH1 ASP 70 HA 0.05 0.10 0.59 -0.75 4.63 4.62 3hrdH1 ASP 70 HB2 0.05 0.03 0.21 -0.04 2.71 2.96 3hrdH1 ASP 70 HB3 0.05 0.04 0.15 -0.04 2.70 2.89 3hrdH1 GLU 71 H 0.02 0.91 0.48 -0.55 8.60 9.46 3hrdH1 GLU 71 HA -0.01 -0.03 0.33 -0.75 4.29 3.83 3hrdH1 GLU 71 HB2 0.00 0.27 0.03 -0.04 2.09 2.35 3hrdH1 GLU 71 HB3 -0.02 -0.05 0.21 -0.04 1.99 2.10 3hrdH1 GLU 71 HG2 0.00 -0.02 0.04 -0.04 2.34 2.31 3hrdH1 GLU 71 HG3 0.01 -0.07 -0.18 -0.04 2.34 2.07 3hrdH1 SER 72 H 0.01 0.28 -0.35 -0.55 8.46 7.85 3hrdH1 SER 72 HA -0.15 0.23 0.88 -0.75 4.49 4.69 3hrdH1 SER 72 HB2 -0.50 -0.11 0.01 -0.04 3.95 3.30 3hrdH1 SER 72 HB3 -0.11 0.15 -0.16 -0.04 3.93 3.77 3hrdH1 THR 73 H -0.22 0.19 0.15 -0.55 8.28 7.86 3hrdH1 THR 73 HA -0.06 0.20 1.01 -0.75 4.39 4.79 3hrdH1 THR 73 HB -0.10 -0.10 0.23 -0.04 4.32 4.31 3hrdH1 THR 73 HG23 -0.05 0.01 -0.07 -0.04 1.22 1.07 3hrdH1 ILE 74 H -0.03 0.56 0.24 -0.55 8.25 8.47 3hrdH1 ILE 74 HA 0.05 0.44 1.18 -0.75 4.18 5.09 3hrdH1 ILE 74 HB -0.02 -0.03 0.03 -0.04 1.89 1.82 3hrdH1 ILE 74 HG12 0.36 0.05 -0.16 -0.04 1.49 1.70 3hrdH1 ILE 74 HG13 0.14 -0.07 -0.40 -0.04 1.21 0.84 3hrdH1 ILE 74 HG23 0.02 -0.03 -0.27 -0.04 0.93 0.61 3hrdH1 ILE 74 HD13 0.12 -0.00 -0.13 -0.04 0.88 0.83 3hrdH1 ILE 75 H 0.01 0.55 0.28 -0.55 8.25 8.55 3hrdH1 ILE 75 HA -0.03 0.05 1.04 -0.75 4.18 4.48 3hrdH1 ILE 75 HB -0.01 -0.03 0.14 -0.04 1.89 1.95 3hrdH1 ILE 75 HG12 -0.03 0.01 -0.08 -0.04 1.49 1.34 3hrdH1 ILE 75 HG13 -0.02 -0.05 -0.40 -0.04 1.21 0.70 3hrdH1 ILE 75 HG23 -0.02 0.02 -0.17 -0.04 0.93 0.71 3hrdH1 ILE 75 HD13 -0.02 0.02 -0.09 -0.04 0.88 0.76 3hrdH1 THR 76 H -0.03 0.13 0.16 -0.55 8.28 7.99 3hrdH1 THR 76 HA -0.03 0.25 0.87 -0.75 4.39 4.73 3hrdH1 THR 76 HB -0.03 -0.02 0.12 -0.04 4.32 4.35 3hrdH1 THR 76 HG23 -0.03 0.04 -0.13 -0.04 1.22 1.06 3hrdH1 LEU 77 H -0.04 0.21 0.09 -0.55 8.37 8.08 3hrdH1 LEU 77 HA -0.05 0.11 0.30 -0.75 4.35 3.96 3hrdH1 LEU 77 HB2 -0.07 0.06 0.12 -0.04 1.64 1.72 3hrdH1 LEU 77 HB3 -0.05 -0.03 0.07 -0.04 1.64 1.59 3hrdH1 LEU 77 HG -0.05 0.02 -0.15 -0.04 1.64 1.41 3hrdH1 LEU 77 HD13 -0.09 0.01 0.04 -0.04 0.93 0.84 3hrdH1 LEU 77 HD23 -0.08 0.00 -0.02 -0.04 0.89 0.75 3hrdH1 GLU 78 H -0.03 0.02 -0.26 -0.55 8.60 7.79 3hrdH1 GLU 78 HA -0.02 0.09 0.36 -0.75 4.29 3.96 3hrdH1 GLU 78 HB2 -0.02 -0.04 0.01 -0.04 2.09 2.00 3hrdH1 GLU 78 HB3 -0.01 0.11 0.02 -0.04 1.99 2.07 3hrdH1 GLU 78 HG2 -0.00 0.12 0.02 -0.04 2.34 2.43 3hrdH1 GLU 78 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 3hrdH1 GLY 79 H -0.03 0.28 -0.36 -0.55 8.43 7.78 3hrdH1 GLY 79 HA2 -0.02 0.18 0.48 -0.51 4.01 4.14 3hrdH1 GLY 79 HA3 -0.03 -0.11 0.34 -0.51 4.01 3.69 3hrdH1 VAL 80 H -0.03 0.38 -0.35 -0.55 8.24 7.68 3hrdH1 VAL 80 HA -0.02 0.10 0.47 -0.75 4.13 3.92 3hrdH1 VAL 80 HB -0.04 0.07 0.09 -0.04 2.12 2.20 3hrdH1 VAL 80 HG13 -0.03 -0.04 -0.11 -0.04 0.97 0.75 3hrdH1 VAL 80 HG23 -0.04 -0.00 -0.09 -0.04 0.95 0.77 3hrdH1 ALA 81 H -0.02 0.14 -0.10 -0.55 8.40 7.87 3hrdH1 ALA 81 HA -0.01 -0.03 0.37 -0.75 4.34 3.91 3hrdH1 ALA 81 HB3 -0.01 0.00 -0.11 -0.04 1.41 1.25 3hrdH1 GLU 82 H -0.00 0.61 0.20 -0.55 8.60 8.86 3hrdH1 GLU 82 HA -0.01 0.16 0.81 -0.75 4.29 4.50 3hrdH1 GLU 82 HB2 -0.00 0.01 0.09 -0.04 2.09 2.15 3hrdH1 GLU 82 HB3 -0.00 0.01 0.00 -0.04 1.99 1.96 3hrdH1 GLU 82 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 3hrdH1 GLU 82 HG3 -0.01 0.16 -0.08 -0.04 2.34 2.38 3hrdH1 ASP 83 H -0.00 0.25 0.09 -0.55 8.40 8.19 3hrdH1 ASP 83 HA -0.00 0.05 0.30 -0.75 4.63 4.22 3hrdH1 ASP 83 HB2 -0.00 0.01 0.17 -0.04 2.71 2.85 3hrdH1 ASP 83 HB3 -0.00 0.01 0.05 -0.04 2.70 2.71 3hrdH1 GLY 84 H -0.00 0.10 -0.44 -0.55 8.43 7.54 3hrdH1 GLY 84 HA2 -0.00 -0.03 0.20 -0.51 4.01 3.67 3hrdH1 GLY 84 HA3 0.00 0.11 0.42 -0.51 4.01 4.02 3hrdH1 LYS 85 H -0.00 0.64 -0.47 -0.55 8.42 8.04 3hrdH1 LYS 85 HA 0.00 0.20 0.91 -0.75 4.32 4.68 3hrdH1 LYS 85 HB2 0.00 0.12 0.04 -0.04 1.87 1.99 3hrdH1 LYS 85 HB3 0.01 0.03 0.00 -0.04 1.79 1.78 3hrdH1 LYS 85 HG2 0.00 0.09 -0.17 -0.04 1.46 1.35 3hrdH1 LYS 85 HG3 0.00 -0.04 -0.03 -0.04 1.46 1.35 3hrdH1 LYS 85 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 3hrdH1 LYS 85 HD3 0.01 0.10 -0.05 -0.04 1.68 1.70 3hrdH1 LYS 85 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 3hrdH1 LYS 85 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 3hrdH1 PRO 86 HA 0.00 -0.08 0.43 -0.51 4.44 4.29 3hrdH1 PRO 86 HB2 0.02 0.06 0.05 -0.04 2.28 2.38 3hrdH1 PRO 86 HB3 0.02 -0.04 -0.06 -0.04 2.02 1.90 3hrdH1 PRO 86 HG2 0.02 0.05 0.05 -0.04 2.03 2.10 3hrdH1 PRO 86 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 3hrdH1 PRO 86 HD2 0.01 0.12 0.18 -0.04 3.68 3.95 3hrdH1 PRO 86 HD3 0.01 0.21 0.24 -0.04 3.65 4.07 3hrdH1 SER 87 H 0.00 0.04 0.12 -0.55 8.46 8.07 3hrdH1 SER 87 HA 0.01 0.19 0.38 -0.75 4.49 4.32 3hrdH1 SER 87 HB2 0.01 -0.04 0.18 -0.04 3.95 4.05 3hrdH1 SER 87 HB3 -0.00 0.31 0.09 -0.04 3.93 4.29 3hrdH1 LEU 88 H 0.02 0.22 0.14 -0.55 8.37 8.20 3hrdH1 LEU 88 HA 0.04 0.16 0.42 -0.75 4.35 4.21 3hrdH1 LEU 88 HB2 0.01 0.09 0.10 -0.04 1.64 1.80 3hrdH1 LEU 88 HB3 0.02 -0.03 0.11 -0.04 1.64 1.70 3hrdH1 LEU 88 HG 0.03 -0.07 -0.26 -0.04 1.64 1.30 3hrdH1 LEU 88 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 3hrdH1 LEU 88 HD23 -0.01 0.04 -0.11 -0.04 0.89 0.77 3hrdH1 LEU 89 H 0.04 0.13 -0.08 -0.55 8.37 7.92 3hrdH1 LEU 89 HA 0.14 0.13 0.37 -0.75 4.35 4.24 3hrdH1 LEU 89 HB2 0.06 0.10 0.05 -0.04 1.64 1.81 3hrdH1 LEU 89 HB3 0.03 -0.08 0.02 -0.04 1.64 1.57 3hrdH1 LEU 89 HG 0.12 -0.06 -0.22 -0.04 1.64 1.43 3hrdH1 LEU 89 HD13 0.21 0.02 -0.04 -0.04 0.93 1.07 3hrdH1 LEU 89 HD23 0.03 0.02 -0.10 -0.04 0.89 0.80 3hrdH1 GLN 90 H 0.04 0.05 -0.36 -0.55 8.47 7.65 3hrdH1 GLN 90 HA 0.02 0.03 0.31 -0.75 4.36 3.96 3hrdH1 GLN 90 HB2 0.02 0.07 -0.04 -0.04 2.15 2.15 3hrdH1 GLN 90 HB3 0.00 0.05 -0.05 -0.04 2.02 1.98 3hrdH1 GLN 90 HG2 -0.09 0.03 -0.04 -0.04 2.40 2.26 3hrdH1 GLN 90 HG3 -0.04 -0.04 -0.03 -0.04 2.39 2.24 3hrdH1 GLN 90 HE21 -0.03 0.04 -0.04 -0.04 6.97 6.90 3hrdH1 GLN 90 HE22 -0.07 -0.01 -0.04 -0.04 7.69 7.54 3hrdH1 GLN 91 H 0.07 0.46 -0.49 -0.55 8.47 7.97 3hrdH1 GLN 91 HA 0.07 0.01 0.37 -0.75 4.36 4.06 3hrdH1 GLN 91 HB2 0.05 0.18 0.05 -0.04 2.15 2.39 3hrdH1 GLN 91 HB3 0.08 0.13 0.11 -0.04 2.02 2.30 3hrdH1 GLN 91 HG2 0.06 0.02 -0.02 -0.04 2.40 2.42 3hrdH1 GLN 91 HG3 0.09 -0.06 -0.10 -0.04 2.39 2.28 3hrdH1 GLN 91 HE21 0.04 0.00 0.01 -0.04 6.97 6.97 3hrdH1 GLN 91 HE22 0.05 -0.03 0.01 -0.04 7.69 7.68 3hrdH1 CYS 92 H 0.16 0.55 -0.16 -0.55 8.50 8.50 3hrdH1 CYS 92 HA 0.22 0.02 0.43 -0.75 4.58 4.50 3hrdH1 CYS 92 HB2 0.20 0.10 0.19 -0.04 2.97 3.42 3hrdH1 CYS 92 HB3 0.24 0.00 0.09 -0.04 2.97 3.26 3hrdH1 PHE 93 H 0.35 0.57 -0.14 -0.55 8.34 8.56 3hrdH1 PHE 93 HA 0.00 -0.05 0.36 -0.75 4.62 4.18 3hrdH1 PHE 93 HB2 0.01 0.14 0.11 -0.04 3.15 3.37 3hrdH1 PHE 93 HB3 0.01 -0.04 -0.12 -0.04 3.06 2.86 3hrdH1 PHE 93 HD2 0.02 0.10 -0.10 -0.04 7.28 7.25 3hrdH1 PHE 93 HE2 0.02 -0.02 -0.09 -0.04 7.38 7.24 3hrdH1 PHE 93 HZ 0.02 -0.00 -0.20 -0.04 7.32 7.10 3hrdH1 LEU 94 H 0.14 0.42 -0.41 -0.55 8.37 7.97 3hrdH1 LEU 94 HA 0.07 -0.03 0.39 -0.75 4.35 4.03 3hrdH1 LEU 94 HB2 0.06 0.26 0.22 -0.04 1.64 2.13 3hrdH1 LEU 94 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.59 3hrdH1 LEU 94 HG 0.07 0.22 0.04 -0.04 1.64 1.92 3hrdH1 LEU 94 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 3hrdH1 LEU 94 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.84 3hrdH1 GLU 95 H 0.02 0.53 0.01 -0.55 8.60 8.62 3hrdH1 GLU 95 HA -0.03 0.08 0.54 -0.75 4.29 4.13 3hrdH1 GLU 95 HB2 -0.06 0.04 0.09 -0.04 2.09 2.12 3hrdH1 GLU 95 HB3 -0.07 -0.04 0.05 -0.04 1.99 1.89 3hrdH1 GLU 95 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 3hrdH1 GLU 95 HG3 0.04 0.09 0.07 -0.04 2.34 2.51 3hrdH1 ALA 96 H -0.13 0.55 -0.17 -0.55 8.40 8.10 3hrdH1 ALA 96 HA -0.26 0.10 0.50 -0.75 4.34 3.92 3hrdH1 ALA 96 HB3 -0.25 -0.03 0.04 -0.04 1.41 1.13 3hrdH1 GLY 97 H -0.06 0.34 -0.32 -0.55 8.43 7.83 3hrdH1 GLY 97 HA2 -0.03 0.09 0.29 -0.51 4.01 3.85 3hrdH1 GLY 97 HA3 -0.05 0.13 0.61 -0.51 4.01 4.19 3hrdH1 ALA 98 H -0.09 0.27 -0.15 -0.55 8.40 7.88 3hrdH1 ALA 98 HA -0.06 -0.08 0.08 -0.75 4.34 3.52 3hrdH1 ALA 98 HB3 -0.30 0.08 0.01 -0.04 1.41 1.17 3hrdH1 VAL 99 H 0.02 0.21 -0.82 -0.55 8.24 7.11 3hrdH1 VAL 99 HA 0.08 0.01 1.09 -0.75 4.13 4.56 3hrdH1 VAL 99 HB 0.06 0.11 0.01 -0.04 2.12 2.26 3hrdH1 VAL 99 HG13 0.05 -0.00 -0.25 -0.04 0.97 0.73 3hrdH1 VAL 99 HG23 0.17 0.01 -0.26 -0.04 0.95 0.82 3hrdH1 GLN 100 H 0.04 -0.12 0.03 -0.55 8.47 7.87 3hrdH1 GLN 100 HA 0.01 0.36 0.90 -0.75 4.36 4.87 3hrdH1 GLN 100 HB2 -0.00 -0.23 0.13 -0.04 2.15 2.01 3hrdH1 GLN 100 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 3hrdH1 GLN 100 HG2 -0.01 0.14 -0.01 -0.04 2.40 2.48 3hrdH1 GLN 100 HG3 -0.01 0.03 -0.25 -0.04 2.39 2.12 3hrdH1 GLN 100 HE21 -0.03 0.23 -0.08 -0.04 6.97 7.05 3hrdH1 GLN 100 HE22 -0.03 -0.03 -0.14 -0.04 7.69 7.45 3hrdH1 CYS 101 H 0.02 0.00 0.19 -0.55 8.50 8.16 3hrdH1 CYS 101 HA 0.02 0.26 0.49 -0.75 4.58 4.60 3hrdH1 CYS 101 HB2 0.01 0.14 0.14 -0.04 2.97 3.23 3hrdH1 CYS 101 HB3 0.01 0.00 0.17 -0.04 2.97 3.12 3hrdH1 GLY 102 H 0.06 -0.13 -0.09 -0.55 8.43 7.72 3hrdH1 GLY 102 HA2 0.06 -0.04 0.28 -0.51 4.01 3.80 3hrdH1 GLY 102 HA3 0.05 0.31 0.37 -0.51 4.01 4.23 3hrdH1 TYR 103 H 0.17 0.00 -0.24 -0.55 8.29 7.67 3hrdH1 TYR 103 HA 0.00 0.25 0.52 -0.75 4.56 4.58 3hrdH1 TYR 103 HB2 0.00 0.07 0.05 -0.04 3.06 3.14 3hrdH1 TYR 103 HB3 0.01 -0.08 0.05 -0.04 2.98 2.92 3hrdH1 TYR 103 HD2 0.01 0.01 -0.03 -0.04 7.15 7.10 3hrdH1 TYR 103 HE2 0.00 -0.00 -0.08 -0.04 6.85 6.73 3hrdH1 CYS 104 H 0.09 -0.07 -0.03 -0.55 8.50 7.94 3hrdH1 CYS 104 HA -0.04 0.15 0.64 -0.75 4.58 4.58 3hrdH1 CYS 104 HB2 0.07 0.14 0.05 -0.04 2.97 3.18 3hrdH1 CYS 104 HB3 0.08 -0.00 0.16 -0.04 2.97 3.16 3hrdH1 THR 105 H 0.02 -0.01 -0.40 -0.55 8.28 7.34 3hrdH1 THR 105 HA 0.02 0.00 0.28 -0.75 4.39 3.94 3hrdH1 THR 105 HB -0.03 0.24 0.04 -0.04 4.32 4.52 3hrdH1 THR 105 HG23 -0.09 0.01 -0.11 -0.04 1.22 1.00 3hrdH1 PRO 106 HA -0.12 0.01 0.45 -0.51 4.44 4.26 3hrdH1 PRO 106 HB2 -0.11 0.09 0.18 -0.04 2.28 2.41 3hrdH1 PRO 106 HB3 -0.08 -0.11 0.09 -0.04 2.02 1.87 3hrdH1 PRO 106 HG2 -0.12 0.24 0.19 -0.04 2.03 2.30 3hrdH1 PRO 106 HG3 -0.08 -0.04 0.09 -0.04 2.03 1.96 3hrdH1 PRO 106 HD2 -0.12 0.22 -0.23 -0.04 3.68 3.50 3hrdH1 PRO 106 HD3 -0.07 0.20 0.04 -0.04 3.65 3.77 3hrdH1 GLY 107 H -0.08 0.22 -0.10 -0.55 8.43 7.93 3hrdH1 GLY 107 HA2 -0.04 0.10 0.37 -0.51 4.01 3.92 3hrdH1 GLY 107 HA3 -0.03 0.08 0.28 -0.51 4.01 3.83 3hrdH1 MET 108 H -0.01 0.48 -0.14 -0.55 8.47 8.26 3hrdH1 MET 108 HA 0.08 0.05 0.34 -0.75 4.52 4.24 3hrdH1 MET 108 HB2 0.05 0.06 0.09 -0.04 2.15 2.32 3hrdH1 MET 108 HB3 0.32 -0.01 -0.05 -0.04 2.03 2.25 3hrdH1 MET 108 HG2 0.09 0.17 -0.10 -0.04 2.63 2.75 3hrdH1 MET 108 HG3 0.19 -0.13 -0.16 -0.04 2.56 2.41 3hrdH1 MET 108 HE3 0.23 0.04 -0.26 -0.04 2.10 2.07 3hrdH1 ILE 109 H -0.24 0.67 -0.10 -0.55 8.25 8.02 3hrdH1 ILE 109 HA -0.27 -0.00 0.32 -0.75 4.18 3.48 3hrdH1 ILE 109 HB -0.27 0.15 0.12 -0.04 1.89 1.85 3hrdH1 ILE 109 HG12 -1.47 -0.04 -0.07 -0.04 1.49 -0.13 3hrdH1 ILE 109 HG13 -1.08 0.07 0.04 -0.04 1.21 0.19 3hrdH1 ILE 109 HG23 -0.18 -0.02 -0.19 -0.04 0.93 0.49 3hrdH1 ILE 109 HD13 -0.41 -0.02 -0.09 -0.04 0.88 0.32 3hrdH1 LEU 110 H -0.08 0.56 -0.21 -0.55 8.37 8.09 3hrdH1 LEU 110 HA -0.04 0.00 0.36 -0.75 4.35 3.92 3hrdH1 LEU 110 HB2 -0.03 0.14 0.01 -0.04 1.64 1.72 3hrdH1 LEU 110 HB3 -0.02 -0.09 -0.13 -0.04 1.64 1.35 3hrdH1 LEU 110 HG -0.07 0.19 0.02 -0.04 1.64 1.74 3hrdH1 LEU 110 HD13 -0.04 -0.07 0.02 -0.04 0.93 0.80 3hrdH1 LEU 110 HD23 -0.04 -0.02 -0.29 -0.04 0.89 0.50 3hrdH1 THR 111 H -0.00 0.60 -0.17 -0.55 8.28 8.17 3hrdH1 THR 111 HA 0.01 0.03 0.44 -0.75 4.39 4.13 3hrdH1 THR 111 HB 0.04 0.08 0.15 -0.04 4.32 4.55 3hrdH1 THR 111 HG23 0.02 -0.04 -0.10 -0.04 1.22 1.06 3hrdH1 ALA 112 H 0.04 0.62 -0.07 -0.55 8.40 8.45 3hrdH1 ALA 112 HA 0.04 0.04 0.41 -0.75 4.34 4.08 3hrdH1 ALA 112 HB3 0.13 -0.00 0.05 -0.04 1.41 1.55 3hrdH1 LYS 113 H 0.01 0.49 -0.29 -0.55 8.42 8.08 3hrdH1 LYS 113 HA 0.01 0.02 0.44 -0.75 4.32 4.04 3hrdH1 LYS 113 HB2 -0.01 -0.07 0.04 -0.04 1.87 1.78 3hrdH1 LYS 113 HB3 -0.01 0.05 0.10 -0.04 1.79 1.89 3hrdH1 LYS 113 HG2 -0.01 0.05 -0.39 -0.04 1.46 1.07 3hrdH1 LYS 113 HG3 -0.00 -0.02 -0.06 -0.04 1.46 1.34 3hrdH1 LYS 113 HD2 -0.02 -0.05 -0.07 -0.04 1.69 1.51 3hrdH1 LYS 113 HD3 -0.02 -0.04 -0.11 -0.04 1.68 1.47 3hrdH1 LYS 113 HE2 -0.02 -0.00 -0.12 -0.04 2.99 2.81 3hrdH1 LYS 113 HE3 -0.01 -0.01 -0.12 -0.04 2.99 2.80 3hrdH1 ALA 114 H 0.00 0.55 -0.17 -0.55 8.40 8.24 3hrdH1 ALA 114 HA 0.00 -0.01 0.31 -0.75 4.34 3.88 3hrdH1 ALA 114 HB3 0.01 0.05 0.05 -0.04 1.41 1.48 3hrdH1 LEU 115 H 0.01 0.40 -0.36 -0.55 8.37 7.87 3hrdH1 LEU 115 HA 0.01 0.03 0.43 -0.75 4.35 4.06 3hrdH1 LEU 115 HB2 0.01 0.02 0.10 -0.04 1.64 1.72 3hrdH1 LEU 115 HB3 0.01 0.08 0.19 -0.04 1.64 1.88 3hrdH1 LEU 115 HG 0.00 0.12 -0.27 -0.04 1.64 1.45 3hrdH1 LEU 115 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 3hrdH1 LEU 115 HD23 -0.00 -0.03 -0.06 -0.04 0.89 0.76 3hrdH1 LEU 116 H 0.01 0.56 0.02 -0.55 8.37 8.41 3hrdH1 LEU 116 HA 0.00 0.27 0.20 -0.75 4.35 4.08 3hrdH1 LEU 116 HB2 0.01 0.00 0.10 -0.04 1.64 1.71 3hrdH1 LEU 116 HB3 0.01 -0.03 0.03 -0.04 1.64 1.60 3hrdH1 LEU 116 HG 0.02 0.18 0.14 -0.04 1.64 1.94 3hrdH1 LEU 116 HD13 0.03 -0.04 -0.02 -0.04 0.93 0.85 3hrdH1 LEU 116 HD23 -0.00 0.02 0.04 -0.04 0.89 0.92 3hrdH1 ASP 117 H 0.00 0.46 -0.65 -0.55 8.40 7.66 3hrdH1 ASP 117 HA -0.00 0.02 0.45 -0.75 4.63 4.34 3hrdH1 ASP 117 HB2 -0.00 0.16 0.06 -0.04 2.71 2.88 3hrdH1 ASP 117 HB3 -0.01 -0.08 0.06 -0.04 2.70 2.63 3hrdH1 LYS 118 H -0.00 0.60 -0.27 -0.55 8.42 8.20 3hrdH1 LYS 118 HA -0.00 0.12 0.93 -0.75 4.32 4.61 3hrdH1 LYS 118 HB2 -0.00 0.09 0.18 -0.04 1.87 2.09 3hrdH1 LYS 118 HB3 -0.00 -0.12 0.04 -0.04 1.79 1.66 3hrdH1 LYS 118 HG2 -0.01 -0.06 -0.02 -0.04 1.46 1.34 3hrdH1 LYS 118 HG3 -0.00 0.16 -0.07 -0.04 1.46 1.51 3hrdH1 LYS 118 HD2 0.00 -0.01 0.02 -0.04 1.69 1.67 3hrdH1 LYS 118 HD3 -0.00 -0.11 0.01 -0.04 1.68 1.54 3hrdH1 LYS 118 HE2 -0.01 -0.10 -0.01 -0.04 2.99 2.83 3hrdH1 LYS 118 HE3 -0.00 0.30 0.08 -0.04 2.99 3.33 3hrdH1 ASN 119 H -0.00 0.64 0.07 -0.55 8.53 8.69 3hrdH1 ASN 119 HA -0.00 0.15 0.80 -0.75 4.76 4.95 3hrdH1 ASN 119 HB2 0.00 0.00 -0.13 -0.04 2.88 2.71 3hrdH1 ASN 119 HB3 0.00 -0.02 0.02 -0.04 2.79 2.75 3hrdH1 ASN 119 HD21 0.00 -0.05 -0.04 -0.04 7.03 6.90 3hrdH1 ASN 119 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.63 3hrdH1 PRO 120 HA -0.00 0.12 0.50 -0.51 4.44 4.54 3hrdH1 PRO 120 HB2 -0.00 -0.04 -0.00 -0.04 2.28 2.19 3hrdH1 PRO 120 HB3 -0.01 0.04 0.05 -0.04 2.02 2.07 3hrdH1 PRO 120 HG2 -0.00 -0.01 0.00 -0.04 2.03 1.98 3hrdH1 PRO 120 HG3 -0.00 0.15 -0.04 -0.04 2.03 2.09 3hrdH1 PRO 120 HD2 -0.00 0.01 0.12 -0.04 3.68 3.77 3hrdH1 PRO 120 HD3 -0.00 0.31 -0.32 -0.04 3.65 3.60 3hrdH1 ASP 121 H -0.00 0.10 -0.28 -0.55 8.40 7.67 3hrdH1 ASP 121 HA -0.00 0.24 0.88 -0.75 4.63 5.00 3hrdH1 ASP 121 HB2 -0.00 0.01 -0.06 -0.04 2.71 2.62 3hrdH1 ASP 121 HB3 -0.00 -0.06 0.16 -0.04 2.70 2.76 3hrdH1 PRO 122 HA 0.00 0.06 0.59 -0.51 4.44 4.58 3hrdH1 PRO 122 HB2 -0.00 -0.06 -0.10 -0.04 2.28 2.08 3hrdH1 PRO 122 HB3 -0.00 0.10 -0.06 -0.04 2.02 2.02 3hrdH1 PRO 122 HG2 -0.02 -0.07 -0.13 -0.04 2.03 1.77 3hrdH1 PRO 122 HG3 -0.01 0.06 -0.08 -0.04 2.03 1.96 3hrdH1 PRO 122 HD2 -0.01 0.14 0.03 -0.04 3.68 3.81 3hrdH1 PRO 122 HD3 -0.00 0.41 -0.51 -0.04 3.65 3.50 3hrdH1 THR 123 H 0.01 0.07 0.15 -0.55 8.28 7.97 3hrdH1 THR 123 HA 0.02 0.25 0.63 -0.75 4.39 4.54 3hrdH1 THR 123 HB 0.02 -0.01 0.15 -0.04 4.32 4.44 3hrdH1 THR 123 HG23 0.01 0.06 0.04 -0.04 1.22 1.30 3hrdH1 ASP 124 H 0.06 0.23 0.15 -0.55 8.40 8.30 3hrdH1 ASP 124 HA 0.21 0.13 0.35 -0.75 4.63 4.57 3hrdH1 ASP 124 HB2 0.06 -0.02 0.12 -0.04 2.71 2.83 3hrdH1 ASP 124 HB3 0.09 0.03 0.02 -0.04 2.70 2.80 3hrdH1 GLU 125 H 0.05 0.08 -0.26 -0.55 8.60 7.92 3hrdH1 GLU 125 HA 0.04 0.11 0.46 -0.75 4.29 4.14 3hrdH1 GLU 125 HB2 0.02 0.03 0.07 -0.04 2.09 2.17 3hrdH1 GLU 125 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 3hrdH1 GLU 125 HG2 0.01 0.05 -0.03 -0.04 2.34 2.33 3hrdH1 GLU 125 HG3 0.01 0.01 -0.18 -0.04 2.34 2.14 3hrdH1 GLU 126 H 0.03 0.04 -0.19 -0.55 8.60 7.94 3hrdH1 GLU 126 HA 0.02 0.07 0.38 -0.75 4.29 4.01 3hrdH1 GLU 126 HB2 0.02 0.02 0.14 -0.04 2.09 2.22 3hrdH1 GLU 126 HB3 0.01 0.10 0.04 -0.04 1.99 2.10 3hrdH1 GLU 126 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 3hrdH1 GLU 126 HG3 0.02 -0.11 0.09 -0.04 2.34 2.29 3hrdH1 ILE 127 H 0.05 0.39 -0.46 -0.55 8.25 7.68 3hrdH1 ILE 127 HA -0.02 0.09 0.39 -0.75 4.18 3.89 3hrdH1 ILE 127 HB 0.02 0.12 0.11 -0.04 1.89 2.09 3hrdH1 ILE 127 HG12 -0.07 0.02 -0.11 -0.04 1.49 1.29 3hrdH1 ILE 127 HG13 -0.02 0.13 -0.24 -0.04 1.21 1.04 3hrdH1 ILE 127 HG23 -0.36 -0.01 -0.14 -0.04 0.93 0.37 3hrdH1 ILE 127 HD13 -0.14 -0.02 -0.20 -0.04 0.88 0.47 3hrdH1 THR 128 H 0.14 0.46 -0.07 -0.55 8.28 8.25 3hrdH1 THR 128 HA 0.12 0.01 0.34 -0.75 4.39 4.10 3hrdH1 THR 128 HB 0.04 0.05 0.24 -0.04 4.32 4.61 3hrdH1 THR 128 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 3hrdH1 VAL 129 H 0.02 0.55 0.00 -0.55 8.24 8.27 3hrdH1 VAL 129 HA -0.01 0.01 0.34 -0.75 4.13 3.72 3hrdH1 VAL 129 HB 0.01 0.06 0.04 -0.04 2.12 2.18 3hrdH1 VAL 129 HG13 0.00 -0.00 -0.05 -0.04 0.97 0.88 3hrdH1 VAL 129 HG23 0.00 0.03 0.05 -0.04 0.95 0.99 3hrdH1 ALA 130 H 0.01 0.32 -0.57 -0.55 8.40 7.62 3hrdH1 ALA 130 HA 0.01 0.01 0.38 -0.75 4.34 3.98 3hrdH1 ALA 130 HB3 0.01 0.07 0.12 -0.04 1.41 1.57 3hrdH1 MET 131 H 0.01 0.50 -0.23 -0.55 8.47 8.21 3hrdH1 MET 131 HA 0.02 0.13 0.86 -0.75 4.52 4.78 3hrdH1 MET 131 HB2 0.04 0.09 0.07 -0.04 2.15 2.31 3hrdH1 MET 131 HB3 0.06 -0.12 0.15 -0.04 2.03 2.09 3hrdH1 MET 131 HG2 0.06 -0.04 -0.11 -0.04 2.63 2.49 3hrdH1 MET 131 HG3 0.03 0.08 -0.18 -0.04 2.56 2.45 3hrdH1 MET 131 HE3 0.21 -0.02 -0.04 -0.04 2.10 2.20 3hrdH1 SER 132 H -0.01 0.42 -0.32 -0.55 8.46 8.00 3hrdH1 SER 132 HA -0.10 0.03 0.37 -0.75 4.49 4.04 3hrdH1 SER 132 HB2 -0.05 -0.07 0.10 -0.04 3.95 3.89 3hrdH1 SER 132 HB3 -0.05 -0.02 0.05 -0.04 3.93 3.87 3hrdH1 GLY 133 H 0.00 0.11 -0.75 -0.55 8.43 7.25 3hrdH1 GLY 133 HA2 0.00 0.14 0.58 -0.51 4.01 4.22 3hrdH1 GLY 133 HA3 0.01 -0.01 0.20 -0.51 4.01 3.70 3hrdH1 ASN 134 H 0.02 0.56 -0.22 -0.55 8.53 8.34 3hrdH1 ASN 134 HA 0.05 0.25 0.93 -0.75 4.76 5.25 3hrdH1 ASN 134 HB2 0.08 0.10 0.10 -0.04 2.88 3.12 3hrdH1 ASN 134 HB3 0.09 -0.09 -0.08 -0.04 2.79 2.67 3hrdH1 ASN 134 HD21 0.01 0.04 -0.13 -0.04 7.03 6.90 3hrdH1 ASN 134 HD22 0.02 -0.08 -0.20 -0.04 7.74 7.44 3hrdH1 LEU 135 H 0.09 0.59 0.31 -0.55 8.37 8.82 3hrdH1 LEU 135 HA 0.34 0.18 0.84 -0.75 4.35 4.95 3hrdH1 LEU 135 HB2 0.10 -0.13 0.14 -0.04 1.64 1.70 3hrdH1 LEU 135 HB3 0.14 -0.02 -0.05 -0.04 1.64 1.67 3hrdH1 LEU 135 HG 0.07 0.17 -0.17 -0.04 1.64 1.66 3hrdH1 LEU 135 HD13 0.06 -0.05 -0.16 -0.04 0.93 0.74 3hrdH1 LEU 135 HD23 0.12 0.02 -0.07 -0.04 0.89 0.92 3hrdH1 CYS 136 H 0.21 0.34 0.21 -0.55 8.50 8.71 3hrdH1 CYS 136 HA 0.01 0.10 0.89 -0.75 4.58 4.83 3hrdH1 CYS 136 HB2 0.00 0.14 -0.05 -0.04 2.97 3.02 3hrdH1 CYS 136 HB3 -0.61 0.06 0.10 -0.04 2.97 2.48 3hrdH1 ARG 137 H -0.03 0.08 0.20 -0.55 8.46 8.15 3hrdH1 ARG 137 HA -0.07 0.29 0.88 -0.75 4.34 4.69 3hrdH1 ARG 137 HB2 0.00 0.02 -0.02 -0.04 1.90 1.85 3hrdH1 ARG 137 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.77 3hrdH1 ARG 137 HG2 -0.01 0.02 0.03 -0.04 1.67 1.68 3hrdH1 ARG 137 HG3 -0.02 0.03 0.12 -0.04 1.67 1.76 3hrdH1 ARG 137 HD2 -0.01 0.02 0.12 -0.04 3.22 3.31 3hrdH1 ARG 137 HD3 0.01 -0.01 0.02 -0.04 3.22 3.19 3hrdH1 CYS 138 H -0.09 -0.16 0.08 -0.55 8.50 7.78 3hrdH1 CYS 138 HA -0.05 0.37 0.92 -0.75 4.58 5.06 3hrdH1 CYS 138 HB2 -0.03 -0.16 0.21 -0.04 2.97 2.95 3hrdH1 CYS 138 HB3 -0.02 0.15 0.04 -0.04 2.97 3.10 3hrdH1 THR 139 H -0.13 -0.08 0.07 -0.55 8.28 7.60 3hrdH1 THR 139 HA -0.06 0.34 0.57 -0.75 4.39 4.48 3hrdH1 THR 139 HB -0.05 0.01 -0.04 -0.04 4.32 4.21 3hrdH1 THR 139 HG23 -0.02 0.06 -0.09 -0.04 1.22 1.12 3hrdH1 GLY 140 H -0.32 0.10 -0.17 -0.55 8.43 7.49 3hrdH1 GLY 140 HA2 -0.13 0.12 0.27 -0.51 4.01 3.76 3hrdH1 GLY 140 HA3 -0.04 0.22 0.63 -0.51 4.01 4.31 3hrdH1 TYR 141 H -0.26 -0.12 -0.37 -0.55 8.29 7.00 3hrdH1 TYR 141 HA 0.03 -0.05 0.25 -0.75 4.56 4.04 3hrdH1 TYR 141 HB2 0.01 0.31 0.13 -0.04 3.06 3.47 3hrdH1 TYR 141 HB3 0.04 0.02 0.06 -0.04 2.98 3.06 3hrdH1 TYR 141 HD2 0.03 0.08 -0.13 -0.04 7.15 7.09 3hrdH1 TYR 141 HE2 0.03 0.09 0.06 -0.04 6.85 6.99 3hrdH1 ILE 142 H 0.06 0.29 -0.89 -0.55 8.25 7.16 3hrdH1 ILE 142 HA 0.04 0.09 0.30 -0.75 4.18 3.85 3hrdH1 ILE 142 HB 0.00 -0.03 0.11 -0.04 1.89 1.92 3hrdH1 ILE 142 HG12 0.03 0.09 0.02 -0.04 1.49 1.58 3hrdH1 ILE 142 HG13 0.00 0.04 0.04 -0.04 1.21 1.25 3hrdH1 ILE 142 HG23 -0.01 0.02 -0.12 -0.04 0.93 0.77 3hrdH1 ILE 142 HD13 0.01 -0.00 0.02 -0.04 0.88 0.86 3hrdH1 LYS 143 H -0.01 0.21 -0.11 -0.55 8.42 7.96 3hrdH1 LYS 143 HA -0.04 0.08 0.31 -0.75 4.32 3.91 3hrdH1 LYS 143 HB2 -0.04 -0.03 -0.16 -0.04 1.87 1.59 3hrdH1 LYS 143 HB3 -0.08 0.09 -0.35 -0.04 1.79 1.41 3hrdH1 LYS 143 HG2 -0.04 0.02 -0.00 -0.04 1.46 1.40 3hrdH1 LYS 143 HG3 -0.03 -0.08 0.01 -0.04 1.46 1.32 3hrdH1 LYS 143 HD2 -0.04 0.03 -0.01 -0.04 1.69 1.63 3hrdH1 LYS 143 HD3 -0.05 0.22 0.09 -0.04 1.68 1.90 3hrdH1 LYS 143 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.88 3hrdH1 LYS 143 HE3 -0.03 0.01 0.03 -0.04 2.99 2.96 3hrdH1 ILE 144 H 0.00 0.10 -0.63 -0.55 8.25 7.17 3hrdH1 ILE 144 HA -0.31 0.07 0.48 -0.75 4.18 3.66 3hrdH1 ILE 144 HB 0.11 0.14 0.09 -0.04 1.89 2.19 3hrdH1 ILE 144 HG12 0.05 0.20 0.06 -0.04 1.49 1.77 3hrdH1 ILE 144 HG13 0.02 -0.16 -0.04 -0.04 1.21 0.99 3hrdH1 ILE 144 HG23 0.11 0.01 -0.13 -0.04 0.93 0.88 3hrdH1 ILE 144 HD13 0.15 -0.03 -0.01 -0.04 0.88 0.94 3hrdH1 HIS 145 H 0.12 0.58 0.01 -0.55 8.41 8.58 3hrdH1 HIS 145 HA -0.02 0.03 0.36 -0.75 4.63 4.24 3hrdH1 HIS 145 HB2 0.02 0.04 0.12 -0.04 3.26 3.40 3hrdH1 HIS 145 HB3 -0.00 0.16 0.18 -0.04 3.20 3.49 3hrdH1 HIS 145 HD2 0.00 0.01 -0.07 -0.04 6.97 6.87 3hrdH1 HIS 145 HE1 0.01 -0.05 -0.00 -0.04 7.75 7.66 3hrdH1 ALA 146 H 0.06 0.47 -0.13 -0.55 8.40 8.26 3hrdH1 ALA 146 HA 0.10 0.00 0.33 -0.75 4.34 4.01 3hrdH1 ALA 146 HB3 -0.02 0.05 0.03 -0.04 1.41 1.42 3hrdH1 ALA 147 H -0.19 0.40 -0.48 -0.55 8.40 7.58 3hrdH1 ALA 147 HA -0.10 0.05 0.34 -0.75 4.34 3.87 3hrdH1 ALA 147 HB3 -0.55 0.03 -0.04 -0.04 1.41 0.81 3hrdH1 VAL 148 H -0.17 0.42 -0.20 -0.55 8.24 7.74 3hrdH1 VAL 148 HA 0.02 0.02 0.47 -0.75 4.13 3.89 3hrdH1 VAL 148 HB -0.24 0.10 0.15 -0.04 2.12 2.08 3hrdH1 VAL 148 HG13 -0.05 -0.00 -0.05 -0.04 0.97 0.82 3hrdH1 VAL 148 HG23 -0.02 0.06 0.01 -0.04 0.95 0.95 3hrdH1 ARG 149 H -0.08 0.60 -0.03 -0.55 8.46 8.40 3hrdH1 ARG 149 HA -0.02 0.04 0.37 -0.75 4.34 3.97 3hrdH1 ARG 149 HB2 0.05 -0.00 0.06 -0.04 1.90 1.96 3hrdH1 ARG 149 HB3 0.08 0.12 0.09 -0.04 1.80 2.05 3hrdH1 ARG 149 HG2 0.10 -0.03 -0.02 -0.04 1.67 1.67 3hrdH1 ARG 149 HG3 0.05 0.01 -0.04 -0.04 1.67 1.65 3hrdH1 ARG 149 HD2 0.07 -0.02 -0.02 -0.04 3.22 3.21 3hrdH1 ARG 149 HD3 0.09 -0.07 -0.00 -0.04 3.22 3.21 3hrdH1 TYR 150 H 0.13 0.60 -0.28 -0.55 8.29 8.18 3hrdH1 TYR 150 HA -0.01 -0.02 0.37 -0.75 4.56 4.15 3hrdH1 TYR 150 HB2 -0.03 0.21 0.14 -0.04 3.06 3.33 3hrdH1 TYR 150 HB3 -0.03 0.12 0.14 -0.04 2.98 3.17 3hrdH1 TYR 150 HD2 -0.00 -0.02 -0.02 -0.04 7.15 7.06 3hrdH1 TYR 150 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 3hrdH1 ALA 151 H 0.10 0.51 -0.17 -0.55 8.40 8.30 3hrdH1 ALA 151 HA -0.00 -0.01 0.35 -0.75 4.34 3.92 3hrdH1 ALA 151 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 3hrdH1 VAL 152 H 0.00 0.56 -0.09 -0.55 8.24 8.16 3hrdH1 VAL 152 HA -0.01 0.10 0.43 -0.75 4.13 3.90 3hrdH1 VAL 152 HB -0.01 0.03 0.16 -0.04 2.12 2.26 3hrdH1 VAL 152 HG13 -0.01 0.11 0.08 -0.04 0.97 1.11 3hrdH1 VAL 152 HG23 -0.01 0.11 0.08 -0.04 0.95 1.08 3hrdH1 GLU 153 H -0.04 0.53 -0.15 -0.55 8.60 8.39 3hrdH1 GLU 153 HA -0.04 0.00 0.44 -0.75 4.29 3.94 3hrdH1 GLU 153 HB2 -0.13 0.13 0.17 -0.04 2.09 2.22 3hrdH1 GLU 153 HB3 -0.07 -0.07 0.04 -0.04 1.99 1.84 3hrdH1 GLU 153 HG2 -0.01 0.35 0.09 -0.04 2.34 2.74 3hrdH1 GLU 153 HG3 -0.01 -0.09 0.02 -0.04 2.34 2.22 3hrdH1 ARG 154 H -0.16 0.52 -0.08 -0.55 8.46 8.19 3hrdH1 ARG 154 HA -0.10 -0.03 0.42 -0.75 4.34 3.87 3hrdH1 ARG 154 HB2 -0.13 0.10 0.10 -0.04 1.90 1.93 3hrdH1 ARG 154 HB3 -0.10 -0.06 0.08 -0.04 1.80 1.68 3hrdH1 ARG 154 HG2 -0.24 -0.06 0.03 -0.04 1.67 1.36 3hrdH1 ARG 154 HG3 -0.43 0.08 0.08 -0.04 1.67 1.36 3hrdH1 ARG 154 HD2 -0.79 -0.05 -0.04 -0.04 3.22 2.30 3hrdH1 ARG 154 HD3 -0.34 0.00 -0.10 -0.04 3.22 2.75 3hrdH1 CYS 155 H -0.05 0.27 -0.74 -0.55 8.50 7.43 3hrdH1 CYS 155 HA -0.02 -0.02 0.45 -0.75 4.58 4.23 3hrdH1 CYS 155 HB2 -0.02 0.22 0.31 -0.04 2.97 3.44 3hrdH1 CYS 155 HB3 -0.01 -0.06 -0.02 -0.04 2.97 2.84 3hrdH1 ALA 156 H -0.03 0.40 -0.16 -0.55 8.40 8.06 3hrdH1 ALA 156 HA -0.02 -0.03 0.36 -0.75 4.34 3.91 3hrdH1 ALA 156 HB3 -0.02 -0.03 0.14 -0.04 1.41 1.46 3hrdH1 ASN 157 H -0.03 0.17 -0.21 -0.55 8.53 7.92 3hrdH1 ASN 157 HA -0.02 -0.01 0.14 -0.75 4.76 4.12 3hrdH1 ASN 157 HB2 -0.03 0.15 0.03 -0.04 2.88 2.99 3hrdH1 ASN 157 HB3 -0.02 -0.05 0.05 -0.04 2.79 2.73 3hrdH1 ASN 157 HD21 -0.03 -0.04 0.00 -0.04 7.03 6.93 3hrdH1 ASN 157 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.67