============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 11 1.000 4.122 9.247 -10.156 -99.200 -91.000 PHE 63 1.000 2.544 2.026 -1.751 -99.200 -91.000 PHE 65 1.000 6.802 6.906 0.862 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oxhY1 SER 0 HA 0.00 -0.04 0.13 -0.75 4.49 3.83 2oxhY1 SER 0 HB2 0.01 -0.19 0.10 -0.04 3.95 3.82 2oxhY1 SER 0 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 2oxhY1 SER 1 H 0.00 0.03 0.08 -0.55 8.46 8.03 2oxhY1 SER 1 HA 0.00 0.18 0.47 -0.75 4.49 4.39 2oxhY1 SER 1 HB2 0.00 0.01 0.18 -0.04 3.95 4.10 2oxhY1 SER 1 HB3 0.00 0.10 0.13 -0.04 3.93 4.13 2oxhY1 THR 2 H -0.00 0.23 0.19 -0.55 8.28 8.15 2oxhY1 THR 2 HA -0.00 0.14 0.54 -0.75 4.39 4.32 2oxhY1 THR 2 HB -0.01 0.02 0.14 -0.04 4.32 4.43 2oxhY1 THR 2 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 2oxhY1 VAL 3 H -0.00 0.17 -0.06 -0.55 8.24 7.80 2oxhY1 VAL 3 HA -0.01 0.10 0.37 -0.75 4.13 3.83 2oxhY1 VAL 3 HB -0.00 -0.02 0.05 -0.04 2.12 2.11 2oxhY1 VAL 3 HG13 -0.00 0.02 -0.20 -0.04 0.97 0.74 2oxhY1 VAL 3 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.89 2oxhY1 ASP 4 H 0.00 0.10 -0.39 -0.55 8.40 7.56 2oxhY1 ASP 4 HA 0.02 0.09 0.42 -0.75 4.63 4.39 2oxhY1 ASP 4 HB2 0.01 0.14 -0.01 -0.04 2.71 2.81 2oxhY1 ASP 4 HB3 0.01 0.06 -0.03 -0.04 2.70 2.71 2oxhY1 GLU 5 H 0.01 0.31 -0.33 -0.55 8.60 8.04 2oxhY1 GLU 5 HA 0.02 0.00 0.53 -0.75 4.29 4.08 2oxhY1 GLU 5 HB2 0.01 0.00 0.02 -0.04 2.09 2.07 2oxhY1 GLU 5 HB3 0.00 0.05 0.14 -0.04 1.99 2.14 2oxhY1 GLU 5 HG2 0.01 -0.06 -0.07 -0.04 2.34 2.18 2oxhY1 GLU 5 HG3 0.01 0.03 -0.01 -0.04 2.34 2.32 2oxhY1 LEU 6 H 0.00 0.52 -0.09 -0.55 8.37 8.25 2oxhY1 LEU 6 HA 0.02 0.09 0.48 -0.75 4.35 4.19 2oxhY1 LEU 6 HB2 -0.02 0.06 0.07 -0.04 1.64 1.71 2oxhY1 LEU 6 HB3 -0.04 -0.00 -0.06 -0.04 1.64 1.49 2oxhY1 LEU 6 HG -0.01 0.10 0.01 -0.04 1.64 1.70 2oxhY1 LEU 6 HD13 -0.04 -0.03 -0.09 -0.04 0.93 0.73 2oxhY1 LEU 6 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 2oxhY1 THR 7 H 0.02 0.43 -0.21 -0.55 8.28 7.97 2oxhY1 THR 7 HA 0.09 0.05 0.35 -0.75 4.39 4.13 2oxhY1 THR 7 HB 0.04 0.01 0.12 -0.04 4.32 4.44 2oxhY1 THR 7 HG23 0.07 -0.00 -0.11 -0.04 1.22 1.14 2oxhY1 ALA 8 H 0.04 0.45 -0.26 -0.55 8.40 8.09 2oxhY1 ALA 8 HA 0.05 0.03 0.32 -0.75 4.34 3.98 2oxhY1 ALA 8 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 2oxhY1 ALA 9 H 0.06 0.43 -0.29 -0.55 8.40 8.05 2oxhY1 ALA 9 HA 0.04 0.03 0.50 -0.75 4.34 4.17 2oxhY1 ALA 9 HB3 0.06 0.03 0.08 -0.04 1.41 1.53 2oxhY1 PHE 10 H 0.20 0.35 -0.43 -0.55 8.34 7.91 2oxhY1 PHE 10 HA 0.01 0.06 0.43 -0.75 4.62 4.36 2oxhY1 PHE 10 HB2 0.01 0.05 0.04 -0.04 3.15 3.21 2oxhY1 PHE 10 HB3 0.01 0.08 0.06 -0.04 3.06 3.18 2oxhY1 PHE 10 HD2 0.01 0.00 -0.13 -0.04 7.28 7.13 2oxhY1 PHE 10 HE2 0.03 -0.05 -0.28 -0.04 7.38 7.04 2oxhY1 PHE 10 HZ 0.05 -0.01 -0.25 -0.04 7.32 7.07 2oxhY1 THR 11 H 0.09 0.29 -0.07 -0.55 8.28 8.05 2oxhY1 THR 11 HA -0.09 0.22 0.79 -0.75 4.39 4.56 2oxhY1 THR 11 HB 0.01 -0.03 0.04 -0.04 4.32 4.30 2oxhY1 THR 11 HG23 0.09 0.03 -0.13 -0.04 1.22 1.17 2oxhY1 GLY 12 H 0.01 0.25 -0.30 -0.55 8.43 7.84 2oxhY1 GLY 12 HA2 0.00 0.03 0.29 -0.51 4.01 3.82 2oxhY1 GLY 12 HA3 -0.02 0.09 0.57 -0.51 4.01 4.14 2oxhY1 GLY 13 H 0.02 0.33 0.06 -0.55 8.43 8.29 2oxhY1 GLY 13 HA2 0.01 -0.07 0.26 -0.51 4.01 3.71 2oxhY1 GLY 13 HA3 0.01 0.13 0.64 -0.51 4.01 4.28 2oxhY1 ALA 14 H 0.01 0.10 -0.38 -0.55 8.40 7.59 2oxhY1 ALA 14 HA 0.01 0.10 0.73 -0.75 4.34 4.42 2oxhY1 ALA 14 HB3 -0.00 0.04 -0.01 -0.04 1.41 1.40 2oxhY1 ALA 15 H 0.01 0.09 0.13 -0.55 8.40 8.08 2oxhY1 ALA 15 HA 0.02 -0.02 0.53 -0.75 4.34 4.12 2oxhY1 ALA 15 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2oxhY1 THR 16 H 0.03 0.01 0.14 -0.55 8.28 7.90 2oxhY1 THR 16 HA 0.04 0.19 0.69 -0.75 4.39 4.55 2oxhY1 THR 16 HB 0.04 0.05 0.04 -0.04 4.32 4.41 2oxhY1 THR 16 HG23 0.07 -0.01 -0.10 -0.04 1.22 1.14 2oxhY1 GLY 17 H 0.03 0.78 0.48 -0.55 8.43 9.17 2oxhY1 GLY 17 HA2 0.02 0.15 0.82 -0.51 4.01 4.49 2oxhY1 GLY 17 HA3 0.02 0.02 0.42 -0.51 4.01 3.95 2oxhY1 GLU 18 H 0.01 0.24 0.23 -0.55 8.60 8.53 2oxhY1 GLU 18 HA 0.02 0.14 0.92 -0.75 4.29 4.61 2oxhY1 GLU 18 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 2oxhY1 GLU 18 HB3 0.01 -0.03 0.10 -0.04 1.99 2.04 2oxhY1 GLU 18 HG2 0.02 0.16 -0.01 -0.04 2.34 2.46 2oxhY1 GLU 18 HG3 0.01 -0.04 -0.31 -0.04 2.34 1.96 2oxhY1 GLY 19 H 0.01 0.13 0.13 -0.55 8.43 8.16 2oxhY1 GLY 19 HA2 0.01 -0.03 0.42 -0.51 4.01 3.89 2oxhY1 GLY 19 HA3 0.01 0.17 0.57 -0.51 4.01 4.25 2oxhY1 GLY 20 H 0.00 0.12 0.13 -0.55 8.43 8.14 2oxhY1 GLY 20 HA2 -0.00 0.00 0.30 -0.51 4.01 3.80 2oxhY1 GLY 20 HA3 0.00 0.19 0.44 -0.51 4.01 4.14 2oxhY1 LEU 21 H 0.01 0.06 -0.19 -0.55 8.37 7.70 2oxhY1 LEU 21 HA 0.01 0.42 1.01 -0.75 4.35 5.04 2oxhY1 LEU 21 HB2 0.04 0.07 -0.22 -0.04 1.64 1.49 2oxhY1 LEU 21 HB3 0.03 -0.06 -0.21 -0.04 1.64 1.36 2oxhY1 LEU 21 HG 0.03 -0.09 -0.47 -0.04 1.64 1.07 2oxhY1 LEU 21 HD13 0.04 0.02 -0.16 -0.04 0.93 0.79 2oxhY1 LEU 21 HD23 0.06 -0.05 -0.34 -0.04 0.89 0.52 2oxhY1 THR 22 H -0.00 0.69 0.30 -0.55 8.28 8.72 2oxhY1 THR 22 HA 0.00 0.12 0.88 -0.75 4.39 4.64 2oxhY1 THR 22 HB -0.01 -0.02 0.09 -0.04 4.32 4.34 2oxhY1 THR 22 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.02 2oxhY1 LEU 23 H 0.01 0.20 0.09 -0.55 8.37 8.12 2oxhY1 LEU 23 HA 0.01 0.24 0.92 -0.75 4.35 4.76 2oxhY1 LEU 23 HB2 0.02 -0.04 -0.09 -0.04 1.64 1.49 2oxhY1 LEU 23 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 2oxhY1 LEU 23 HG 0.01 -0.01 -0.39 -0.04 1.64 1.21 2oxhY1 LEU 23 HD13 0.02 0.03 -0.19 -0.04 0.93 0.75 2oxhY1 LEU 23 HD23 0.02 -0.05 -0.32 -0.04 0.89 0.50 2oxhY1 THR 24 H -0.00 0.91 0.27 -0.55 8.28 8.91 2oxhY1 THR 24 HA 0.00 0.16 0.95 -0.75 4.39 4.74 2oxhY1 THR 24 HB -0.01 -0.09 0.13 -0.04 4.32 4.31 2oxhY1 THR 24 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.07 2oxhY1 ALA 25 H 0.00 0.31 0.14 -0.55 8.40 8.31 2oxhY1 ALA 25 HA 0.01 0.33 0.68 -0.75 4.34 4.60 2oxhY1 ALA 25 HB3 0.01 0.00 -0.12 -0.04 1.41 1.26 2oxhY1 PRO 26 HA 0.00 0.04 0.62 -0.51 4.44 4.59 2oxhY1 PRO 26 HB2 0.00 0.13 -0.22 -0.04 2.28 2.15 2oxhY1 PRO 26 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2oxhY1 PRO 26 HG2 0.00 -0.03 -0.09 -0.04 2.03 1.87 2oxhY1 PRO 26 HG3 0.00 0.02 0.07 -0.04 2.03 2.09 2oxhY1 PRO 26 HD2 0.01 0.07 0.14 -0.04 3.68 3.85 2oxhY1 PRO 26 HD3 0.01 0.38 0.19 -0.04 3.65 4.18 2oxhY1 GLU 27 H 0.00 0.11 0.18 -0.55 8.60 8.34 2oxhY1 GLU 27 HA 0.00 0.15 0.57 -0.75 4.29 4.27 2oxhY1 GLU 27 HB2 0.00 0.03 0.18 -0.04 2.09 2.26 2oxhY1 GLU 27 HB3 0.00 -0.06 0.15 -0.04 1.99 2.04 2oxhY1 GLU 27 HG2 0.00 -0.01 -0.05 -0.04 2.34 2.24 2oxhY1 GLU 27 HG3 0.00 0.01 0.07 -0.04 2.34 2.38 2oxhY1 ILE 28 H 0.00 0.12 -0.05 -0.55 8.25 7.78 2oxhY1 ILE 28 HA 0.00 0.25 0.81 -0.75 4.18 4.49 2oxhY1 ILE 28 HB 0.00 -0.04 0.03 -0.04 1.89 1.84 2oxhY1 ILE 28 HG12 0.00 0.07 -0.14 -0.04 1.49 1.37 2oxhY1 ILE 28 HG13 0.00 -0.12 -0.21 -0.04 1.21 0.84 2oxhY1 ILE 28 HG23 0.00 -0.00 -0.22 -0.04 0.93 0.66 2oxhY1 ILE 28 HD13 0.00 0.00 -0.05 -0.04 0.88 0.80 2oxhY1 ALA 29 H 0.00 0.94 0.15 -0.55 8.40 8.94 2oxhY1 ALA 29 HA 0.00 0.08 0.81 -0.75 4.34 4.48 2oxhY1 ALA 29 HB3 0.00 0.03 -0.04 -0.04 1.41 1.36 2oxhY1 GLU 30 H 0.00 0.20 0.11 -0.55 8.60 8.37 2oxhY1 GLU 30 HA 0.00 0.04 0.45 -0.75 4.29 4.03 2oxhY1 GLU 30 HB2 0.00 0.01 0.06 -0.04 2.09 2.13 2oxhY1 GLU 30 HB3 0.00 0.03 0.10 -0.04 1.99 2.08 2oxhY1 GLU 30 HG2 0.00 -0.09 0.17 -0.04 2.34 2.38 2oxhY1 GLU 30 HG3 0.00 0.02 -0.02 -0.04 2.34 2.30 2oxhY1 ASN 31 H 0.00 0.18 -0.10 -0.55 8.53 8.07 2oxhY1 ASN 31 HA 0.00 0.22 1.04 -0.75 4.76 5.27 2oxhY1 ASN 31 HB2 0.00 -0.01 -0.07 -0.04 2.88 2.77 2oxhY1 ASN 31 HB3 0.00 0.06 0.13 -0.04 2.79 2.94 2oxhY1 ASN 31 HD21 0.00 0.03 -0.01 -0.04 7.03 7.01 2oxhY1 ASN 31 HD22 0.00 0.00 -0.04 -0.04 7.74 7.67 2oxhY1 GLY 32 H 0.00 0.75 0.12 -0.55 8.43 8.76 2oxhY1 GLY 32 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 2oxhY1 GLY 32 HA3 0.00 0.15 0.32 -0.51 4.01 3.97 2oxhY1 ASN 33 H 0.00 0.07 -0.46 -0.55 8.53 7.60 2oxhY1 ASN 33 HA 0.00 0.03 0.41 -0.75 4.76 4.44 2oxhY1 ASN 33 HB2 0.00 0.01 -0.03 -0.04 2.88 2.82 2oxhY1 ASN 33 HB3 0.00 0.03 0.02 -0.04 2.79 2.80 2oxhY1 ASN 33 HD21 0.00 0.08 -0.02 -0.04 7.03 7.04 2oxhY1 ASN 33 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 2oxhY1 THR 34 H 0.00 0.38 -0.45 -0.55 8.28 7.67 2oxhY1 THR 34 HA 0.01 0.12 0.65 -0.75 4.39 4.42 2oxhY1 THR 34 HB 0.00 0.06 -0.34 -0.04 4.32 4.00 2oxhY1 THR 34 HG23 0.00 -0.03 0.05 -0.04 1.22 1.20 2oxhY1 VAL 35 H 0.01 0.49 0.18 -0.55 8.24 8.37 2oxhY1 VAL 35 HA 0.01 0.16 0.86 -0.75 4.13 4.40 2oxhY1 VAL 35 HB 0.01 -0.05 0.00 -0.04 2.12 2.04 2oxhY1 VAL 35 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 2oxhY1 VAL 35 HG23 0.01 0.00 -0.20 -0.04 0.95 0.72 2oxhY1 PRO 36 HA 0.02 0.19 0.69 -0.51 4.44 4.82 2oxhY1 PRO 36 HB2 0.01 0.03 -0.03 -0.04 2.28 2.25 2oxhY1 PRO 36 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 2oxhY1 PRO 36 HG2 0.01 0.01 0.13 -0.04 2.03 2.13 2oxhY1 PRO 36 HG3 0.00 0.02 0.09 -0.04 2.03 2.11 2oxhY1 PRO 36 HD2 0.01 0.05 0.28 -0.04 3.68 3.97 2oxhY1 PRO 36 HD3 0.01 0.19 0.19 -0.04 3.65 3.99 2oxhY1 ILE 37 H 0.02 0.66 0.42 -0.55 8.25 8.80 2oxhY1 ILE 37 HA 0.01 0.38 0.97 -0.75 4.18 4.79 2oxhY1 ILE 37 HB 0.05 -0.11 -0.01 -0.04 1.89 1.78 2oxhY1 ILE 37 HG12 0.02 0.07 -0.46 -0.04 1.49 1.09 2oxhY1 ILE 37 HG13 0.03 -0.07 -0.17 -0.04 1.21 0.96 2oxhY1 ILE 37 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.72 2oxhY1 ILE 37 HD13 0.02 0.02 -0.12 -0.04 0.88 0.76 2oxhY1 GLU 38 H -0.00 0.68 0.34 -0.55 8.60 9.07 2oxhY1 GLU 38 HA -0.05 0.24 1.02 -0.75 4.29 4.75 2oxhY1 GLU 38 HB2 -0.02 -0.02 0.00 -0.04 2.09 2.01 2oxhY1 GLU 38 HB3 -0.02 -0.07 0.08 -0.04 1.99 1.95 2oxhY1 GLU 38 HG2 -0.04 0.04 -0.28 -0.04 2.34 2.01 2oxhY1 GLU 38 HG3 -0.05 0.03 -0.09 -0.04 2.34 2.19 2oxhY1 VAL 39 H -0.10 0.78 0.38 -0.55 8.24 8.75 2oxhY1 VAL 39 HA -0.01 0.32 1.05 -0.75 4.13 4.73 2oxhY1 VAL 39 HB 0.02 -0.01 -0.02 -0.04 2.12 2.08 2oxhY1 VAL 39 HG13 0.04 -0.02 -0.19 -0.04 0.97 0.76 2oxhY1 VAL 39 HG23 -0.14 0.01 -0.05 -0.04 0.95 0.72 2oxhY1 LYS 40 H -0.00 0.34 0.22 -0.55 8.42 8.43 2oxhY1 LYS 40 HA -0.06 0.15 0.89 -0.75 4.32 4.54 2oxhY1 LYS 40 HB2 -0.03 0.02 -0.23 -0.04 1.87 1.59 2oxhY1 LYS 40 HB3 -0.03 -0.09 0.09 -0.04 1.79 1.73 2oxhY1 LYS 40 HG2 -0.05 -0.01 -0.10 -0.04 1.46 1.26 2oxhY1 LYS 40 HG3 -0.05 0.01 -0.07 -0.04 1.46 1.31 2oxhY1 LYS 40 HD2 -0.02 -0.01 -0.11 -0.04 1.69 1.50 2oxhY1 LYS 40 HD3 -0.03 -0.00 -0.09 -0.04 1.68 1.52 2oxhY1 LYS 40 HE2 -0.03 -0.00 -0.08 -0.04 2.99 2.84 2oxhY1 LYS 40 HE3 -0.03 0.01 -0.12 -0.04 2.99 2.81 2oxhY1 ALA 41 H -0.11 0.40 0.05 -0.55 8.40 8.19 2oxhY1 ALA 41 HA -0.03 0.34 0.79 -0.75 4.34 4.69 2oxhY1 ALA 41 HB3 0.02 -0.01 -0.01 -0.04 1.41 1.38 2oxhY1 PRO 42 HA -0.10 -0.11 0.44 -0.51 4.44 4.16 2oxhY1 PRO 42 HB2 -0.03 0.05 0.13 -0.04 2.28 2.38 2oxhY1 PRO 42 HB3 -0.04 0.03 0.09 -0.04 2.02 2.06 2oxhY1 PRO 42 HG2 -0.03 0.04 0.05 -0.04 2.03 2.05 2oxhY1 PRO 42 HG3 -0.05 -0.00 0.06 -0.04 2.03 1.99 2oxhY1 PRO 42 HD2 -0.03 0.30 0.14 -0.04 3.68 4.05 2oxhY1 PRO 42 HD3 -0.05 0.02 -0.04 -0.04 3.65 3.53 2oxhY1 GLY 43 H -0.09 0.08 0.21 -0.55 8.43 8.08 2oxhY1 GLY 43 HA2 -0.03 0.01 0.36 -0.51 4.01 3.83 2oxhY1 GLY 43 HA3 -0.02 0.10 0.60 -0.51 4.01 4.19 2oxhY1 ALA 44 H -0.05 0.52 -0.09 -0.55 8.40 8.24 2oxhY1 ALA 44 HA 0.04 -0.00 0.26 -0.75 4.34 3.89 2oxhY1 ALA 44 HB3 0.09 0.00 -0.02 -0.04 1.41 1.44 2oxhY1 VAL 45 H 0.08 0.63 0.40 -0.55 8.24 8.80 2oxhY1 VAL 45 HA 0.14 0.16 0.77 -0.75 4.13 4.45 2oxhY1 VAL 45 HB 0.07 -0.03 0.04 -0.04 2.12 2.16 2oxhY1 VAL 45 HG13 0.03 -0.01 -0.02 -0.04 0.97 0.93 2oxhY1 VAL 45 HG23 0.02 0.04 -0.14 -0.04 0.95 0.82 2oxhY1 ALA 46 H 0.19 0.32 0.20 -0.55 8.40 8.56 2oxhY1 ALA 46 HA 0.19 0.32 0.85 -0.75 4.34 4.95 2oxhY1 ALA 46 HB3 0.23 -0.00 -0.12 -0.04 1.41 1.48 2oxhY1 ILE 47 H 0.23 0.56 0.28 -0.55 8.25 8.77 2oxhY1 ILE 47 HA 0.25 0.34 0.98 -0.75 4.18 5.00 2oxhY1 ILE 47 HB 0.30 -0.05 0.05 -0.04 1.89 2.16 2oxhY1 ILE 47 HG12 0.20 0.01 -0.08 -0.04 1.49 1.57 2oxhY1 ILE 47 HG13 0.44 -0.03 -0.37 -0.04 1.21 1.20 2oxhY1 ILE 47 HG23 0.15 -0.02 -0.21 -0.04 0.93 0.80 2oxhY1 ILE 47 HD13 0.18 -0.02 -0.18 -0.04 0.88 0.82 2oxhY1 MET 48 H -0.06 0.76 0.36 -0.55 8.47 8.99 2oxhY1 MET 48 HA -0.14 0.21 1.17 -0.75 4.52 5.01 2oxhY1 MET 48 HB2 -0.86 0.00 -0.01 -0.04 2.15 1.24 2oxhY1 MET 48 HB3 -0.81 -0.01 0.09 -0.04 2.03 1.25 2oxhY1 MET 48 HG2 -0.28 -0.04 -0.27 -0.04 2.63 2.00 2oxhY1 MET 48 HG3 -0.27 0.06 0.04 -0.04 2.56 2.35 2oxhY1 MET 48 HE3 -0.33 -0.01 -0.24 -0.04 2.10 1.47 2oxhY1 LEU 49 H -0.10 0.73 0.42 -0.55 8.37 8.87 2oxhY1 LEU 49 HA 0.01 0.33 1.08 -0.75 4.35 5.00 2oxhY1 LEU 49 HB2 0.10 0.03 0.08 -0.04 1.64 1.81 2oxhY1 LEU 49 HB3 0.01 -0.11 0.05 -0.04 1.64 1.55 2oxhY1 LEU 49 HG 0.14 -0.01 -0.12 -0.04 1.64 1.61 2oxhY1 LEU 49 HD13 0.17 -0.01 -0.16 -0.04 0.93 0.89 2oxhY1 LEU 49 HD23 0.04 0.06 -0.09 -0.04 0.89 0.86 2oxhY1 LEU 50 H -0.02 0.72 0.41 -0.55 8.37 8.94 2oxhY1 LEU 50 HA -0.04 0.26 0.95 -0.75 4.35 4.77 2oxhY1 LEU 50 HB2 -0.02 -0.06 0.00 -0.04 1.64 1.51 2oxhY1 LEU 50 HB3 -0.03 -0.03 -0.12 -0.04 1.64 1.42 2oxhY1 LEU 50 HG -0.08 0.05 -0.35 -0.04 1.64 1.23 2oxhY1 LEU 50 HD13 -0.05 -0.02 -0.13 -0.04 0.93 0.69 2oxhY1 LEU 50 HD23 -0.10 0.04 -0.28 -0.04 0.89 0.51 2oxhY1 ALA 51 H -0.02 0.92 0.27 -0.55 8.40 9.02 2oxhY1 ALA 51 HA -0.00 0.17 1.01 -0.75 4.34 4.76 2oxhY1 ALA 51 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 2oxhY1 ALA 52 H -0.00 0.58 0.20 -0.55 8.40 8.63 2oxhY1 ALA 52 HA -0.01 0.01 0.22 -0.75 4.34 3.81 2oxhY1 ALA 52 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.46 2oxhY1 GLY 53 H -0.00 0.06 -0.31 -0.55 8.43 7.62 2oxhY1 GLY 53 HA2 -0.00 0.18 0.80 -0.51 4.01 4.48 2oxhY1 GLY 53 HA3 -0.00 0.01 0.29 -0.51 4.01 3.79 2oxhY1 ASN 54 H -0.01 0.38 -0.07 -0.55 8.53 8.29 2oxhY1 ASN 54 HA -0.01 0.09 0.67 -0.75 4.76 4.77 2oxhY1 ASN 54 HB2 -0.01 0.17 0.06 -0.04 2.88 3.06 2oxhY1 ASN 54 HB3 -0.01 -0.01 -0.10 -0.04 2.79 2.63 2oxhY1 ASN 54 HD21 -0.01 0.46 0.18 -0.04 7.03 7.62 2oxhY1 ASN 54 HD22 -0.01 0.09 0.06 -0.04 7.74 7.83 2oxhY1 PRO 55 HA -0.01 0.08 0.50 -0.51 4.44 4.51 2oxhY1 PRO 55 HB2 -0.01 -0.00 0.05 -0.04 2.28 2.28 2oxhY1 PRO 55 HB3 -0.01 0.03 0.08 -0.04 2.02 2.07 2oxhY1 PRO 55 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 2oxhY1 PRO 55 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 2oxhY1 PRO 55 HD2 -0.01 0.08 0.19 -0.04 3.68 3.89 2oxhY1 PRO 55 HD3 -0.01 0.17 0.22 -0.04 3.65 3.99 2oxhY1 GLU 56 H -0.01 0.15 -0.26 -0.55 8.60 7.94 2oxhY1 GLU 56 HA -0.01 0.14 0.75 -0.75 4.29 4.41 2oxhY1 GLU 56 HB2 -0.01 -0.03 -0.02 -0.04 2.09 1.99 2oxhY1 GLU 56 HB3 -0.02 0.04 0.19 -0.04 1.99 2.16 2oxhY1 GLU 56 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.25 2oxhY1 GLU 56 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 2oxhY1 PRO 57 HA -0.02 0.15 0.31 -0.51 4.44 4.37 2oxhY1 PRO 57 HB2 -0.02 -0.13 -0.17 -0.04 2.28 1.92 2oxhY1 PRO 57 HB3 -0.01 0.16 -0.02 -0.04 2.02 2.11 2oxhY1 PRO 57 HG2 -0.02 -0.04 -0.07 -0.04 2.03 1.86 2oxhY1 PRO 57 HG3 -0.01 -0.06 -0.02 -0.04 2.03 1.90 2oxhY1 PRO 57 HD2 -0.02 0.07 0.12 -0.04 3.68 3.81 2oxhY1 PRO 57 HD3 -0.01 0.37 -0.23 -0.04 3.65 3.74 2oxhY1 ALA 58 H -0.03 0.05 -0.21 -0.55 8.40 7.66 2oxhY1 ALA 58 HA -0.06 0.03 0.58 -0.75 4.34 4.14 2oxhY1 ALA 58 HB3 -0.06 0.00 -0.02 -0.04 1.41 1.29 2oxhY1 VAL 59 H -0.07 0.63 0.43 -0.55 8.24 8.67 2oxhY1 VAL 59 HA -0.05 0.19 0.93 -0.75 4.13 4.45 2oxhY1 VAL 59 HB -0.03 -0.06 0.08 -0.04 2.12 2.06 2oxhY1 VAL 59 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.75 2oxhY1 VAL 59 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.77 2oxhY1 ALA 60 H -0.14 0.29 0.33 -0.55 8.40 8.34 2oxhY1 ALA 60 HA -0.24 0.13 0.58 -0.75 4.34 4.06 2oxhY1 ALA 60 HB3 -0.50 0.04 -0.09 -0.04 1.41 0.82 2oxhY1 THR 61 H -0.32 0.27 0.14 -0.55 8.28 7.82 2oxhY1 THR 61 HA -0.21 0.23 0.92 -0.75 4.39 4.57 2oxhY1 THR 61 HB -0.12 -0.01 0.10 -0.04 4.32 4.26 2oxhY1 THR 61 HG23 -0.02 0.01 -0.19 -0.04 1.22 0.98 2oxhY1 PHE 62 H 0.04 0.79 0.24 -0.55 8.34 8.86 2oxhY1 PHE 62 HA -0.20 0.11 0.73 -0.75 4.62 4.51 2oxhY1 PHE 62 HB2 -0.22 -0.05 0.17 -0.04 3.15 3.01 2oxhY1 PHE 62 HB3 -0.53 0.04 -0.07 -0.04 3.06 2.46 2oxhY1 PHE 62 HD2 -0.08 0.09 -0.08 -0.04 7.28 7.18 2oxhY1 PHE 62 HE2 -0.02 0.01 -0.16 -0.04 7.38 7.17 2oxhY1 PHE 62 HZ -0.01 -0.02 -0.22 -0.04 7.32 7.02 2oxhY1 ASN 63 H -0.12 0.20 0.15 -0.55 8.53 8.21 2oxhY1 ASN 63 HA -0.06 0.27 1.05 -0.75 4.76 5.28 2oxhY1 ASN 63 HB2 -0.01 -0.04 -0.02 -0.04 2.88 2.77 2oxhY1 ASN 63 HB3 -0.04 -0.05 0.14 -0.04 2.79 2.80 2oxhY1 ASN 63 HD21 0.05 -0.01 -0.06 -0.04 7.03 6.96 2oxhY1 ASN 63 HD22 0.06 -0.07 -0.07 -0.04 7.74 7.61 2oxhY1 PHE 64 H 0.12 0.48 0.14 -0.55 8.34 8.53 2oxhY1 PHE 64 HA 0.05 0.00 0.75 -0.75 4.62 4.67 2oxhY1 PHE 64 HB2 0.03 0.11 0.08 -0.04 3.15 3.33 2oxhY1 PHE 64 HB3 0.02 0.00 0.00 -0.04 3.06 3.05 2oxhY1 PHE 64 HD2 0.04 0.08 -0.14 -0.04 7.28 7.22 2oxhY1 PHE 64 HE2 -0.00 0.07 -0.26 -0.04 7.38 7.15 2oxhY1 PHE 64 HZ -0.10 -0.04 -0.41 -0.04 7.32 6.72 2oxhY1 GLY 65 H 0.12 0.06 0.20 -0.55 8.43 8.26 2oxhY1 GLY 65 HA2 0.07 0.18 0.56 -0.51 4.01 4.31 2oxhY1 GLY 65 HA3 0.06 -0.03 0.38 -0.51 4.01 3.91 2oxhY1 PRO 66 HA 0.04 0.17 0.43 -0.51 4.44 4.57 2oxhY1 PRO 66 HB2 0.02 0.02 -0.01 -0.04 2.28 2.27 2oxhY1 PRO 66 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 2oxhY1 PRO 66 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 2oxhY1 PRO 66 HG3 0.03 0.08 0.10 -0.04 2.03 2.19 2oxhY1 PRO 66 HD2 0.03 0.06 0.20 -0.04 3.68 3.94 2oxhY1 PRO 66 HD3 0.04 0.16 0.24 -0.04 3.65 4.05 2oxhY1 ALA 67 H 0.04 -0.00 -0.35 -0.55 8.40 7.55 2oxhY1 ALA 67 HA 0.02 0.18 0.59 -0.75 4.34 4.38 2oxhY1 ALA 67 HB3 0.03 -0.01 0.03 -0.04 1.41 1.42 2oxhY1 ALA 68 H 0.07 0.24 -0.32 -0.55 8.40 7.84 2oxhY1 ALA 68 HA 0.06 -0.02 0.63 -0.75 4.34 4.26 2oxhY1 ALA 68 HB3 0.13 0.06 0.05 -0.04 1.41 1.61 2oxhY1 ALA 69 H 0.01 0.08 0.21 -0.55 8.40 8.16 2oxhY1 ALA 69 HA -0.01 0.15 0.50 -0.75 4.34 4.22 2oxhY1 ALA 69 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 2oxhY1 ASP 70 H -0.05 0.19 0.07 -0.55 8.40 8.06 2oxhY1 ASP 70 HA -0.12 0.17 0.44 -0.75 4.63 4.36 2oxhY1 ASP 70 HB2 -0.12 -0.12 0.05 -0.04 2.71 2.49 2oxhY1 ASP 70 HB3 -0.07 0.17 -0.01 -0.04 2.70 2.75 2oxhY1 GLN 71 H -0.26 0.11 -0.00 -0.55 8.47 7.77 2oxhY1 GLN 71 HA -1.61 0.26 0.60 -0.75 4.36 2.86 2oxhY1 GLN 71 HB2 -0.33 -0.11 -0.09 -0.04 2.15 1.58 2oxhY1 GLN 71 HB3 -0.69 0.06 0.09 -0.04 2.02 1.43 2oxhY1 GLN 71 HG2 -0.23 0.22 -0.03 -0.04 2.40 2.32 2oxhY1 GLN 71 HG3 -0.67 0.10 -0.13 -0.04 2.39 1.65 2oxhY1 GLN 71 HE21 -0.09 0.10 -0.26 -0.04 6.97 6.67 2oxhY1 GLN 71 HE22 -0.14 0.13 -0.31 -0.04 7.69 7.34 2oxhY1 ARG 72 H -0.22 0.20 -0.42 -0.55 8.46 7.46 2oxhY1 ARG 72 HA -0.08 0.28 1.00 -0.75 4.34 4.79 2oxhY1 ARG 72 HB2 -0.08 -0.08 -0.02 -0.04 1.90 1.68 2oxhY1 ARG 72 HB3 -0.05 -0.02 0.02 -0.04 1.80 1.71 2oxhY1 ARG 72 HG2 -0.04 0.00 -0.23 -0.04 1.67 1.36 2oxhY1 ARG 72 HG3 -0.05 0.06 -0.03 -0.04 1.67 1.61 2oxhY1 ARG 72 HD2 -0.03 0.00 -0.10 -0.04 3.22 3.05 2oxhY1 ARG 72 HD3 -0.04 -0.03 -0.07 -0.04 3.22 3.04 2oxhY1 ALA 73 H -0.08 0.68 0.31 -0.55 8.40 8.77 2oxhY1 ALA 73 HA -0.08 0.12 0.60 -0.75 4.34 4.22 2oxhY1 ALA 73 HB3 -0.64 0.01 -0.03 -0.04 1.41 0.71 2oxhY1 ALA 74 H -0.09 0.21 0.17 -0.55 8.40 8.15 2oxhY1 ALA 74 HA -0.08 0.26 0.99 -0.75 4.34 4.76 2oxhY1 ALA 74 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 2oxhY1 THR 75 H 0.02 0.72 0.40 -0.55 8.28 8.87 2oxhY1 THR 75 HA 0.06 0.12 0.58 -0.75 4.39 4.41 2oxhY1 THR 75 HB 0.26 0.06 -0.29 -0.04 4.32 4.31 2oxhY1 THR 75 HG23 0.19 -0.01 -0.24 -0.04 1.22 1.11 2oxhY1 ARG 76 H 0.05 0.24 0.16 -0.55 8.46 8.35 2oxhY1 ARG 76 HA 0.03 0.00 0.76 -0.75 4.34 4.37 2oxhY1 ARG 76 HB2 0.02 -0.01 0.09 -0.04 1.90 1.96 2oxhY1 ARG 76 HB3 0.02 0.00 -0.09 -0.04 1.80 1.69 2oxhY1 ARG 76 HG2 0.01 0.00 -0.18 -0.04 1.67 1.46 2oxhY1 ARG 76 HG3 0.02 -0.05 -0.34 -0.04 1.67 1.27 2oxhY1 ARG 76 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 2oxhY1 ARG 76 HD3 0.01 0.01 -0.08 -0.04 3.22 3.12 2oxhY1 ILE 77 H 0.02 0.59 0.22 -0.55 8.25 8.53 2oxhY1 ILE 77 HA 0.01 0.24 0.94 -0.75 4.18 4.62 2oxhY1 ILE 77 HB 0.01 0.03 0.06 -0.04 1.89 1.95 2oxhY1 ILE 77 HG12 0.02 0.08 -0.11 -0.04 1.49 1.44 2oxhY1 ILE 77 HG13 0.01 0.01 -0.48 -0.04 1.21 0.71 2oxhY1 ILE 77 HG23 0.04 0.00 -0.29 -0.04 0.93 0.64 2oxhY1 ILE 77 HD13 0.02 -0.00 -0.16 -0.04 0.88 0.69 2oxhY1 ARG 78 H 0.00 0.18 0.15 -0.55 8.46 8.24 2oxhY1 ARG 78 HA 0.00 0.42 0.92 -0.75 4.34 4.92 2oxhY1 ARG 78 HB2 -0.00 -0.02 0.13 -0.04 1.90 1.96 2oxhY1 ARG 78 HB3 -0.00 -0.05 -0.04 -0.04 1.80 1.67 2oxhY1 ARG 78 HG2 -0.00 0.06 0.05 -0.04 1.67 1.74 2oxhY1 ARG 78 HG3 -0.00 -0.04 -0.13 -0.04 1.67 1.46 2oxhY1 ARG 78 HD2 -0.01 0.00 0.04 -0.04 3.22 3.21 2oxhY1 ARG 78 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 2oxhY1 LEU 79 H 0.00 0.70 0.20 -0.55 8.37 8.73 2oxhY1 LEU 79 HA -0.00 0.11 0.78 -0.75 4.35 4.49 2oxhY1 LEU 79 HB2 0.00 -0.03 0.01 -0.04 1.64 1.59 2oxhY1 LEU 79 HB3 0.00 0.11 -0.09 -0.04 1.64 1.62 2oxhY1 LEU 79 HG 0.00 -0.02 -0.40 -0.04 1.64 1.18 2oxhY1 LEU 79 HD13 0.00 0.01 -0.15 -0.04 0.93 0.75 2oxhY1 LEU 79 HD23 0.00 0.04 -0.07 -0.04 0.89 0.82 2oxhY1 ALA 80 H -0.00 0.18 0.01 -0.55 8.40 8.04 2oxhY1 ALA 80 HA -0.00 0.07 0.42 -0.75 4.34 4.07 2oxhY1 ALA 80 HB3 -0.00 0.03 0.06 -0.04 1.41 1.45 2oxhY1 GLN 81 H -0.00 0.22 -0.19 -0.55 8.47 7.95 2oxhY1 GLN 81 HA 0.00 0.06 0.37 -0.75 4.36 4.03 2oxhY1 GLN 81 HB2 -0.00 -0.04 0.17 -0.04 2.15 2.24 2oxhY1 GLN 81 HB3 -0.00 0.09 -0.24 -0.04 2.02 1.83 2oxhY1 GLN 81 HG2 -0.00 0.31 -0.27 -0.04 2.40 2.40 2oxhY1 GLN 81 HG3 -0.00 -0.03 -0.03 -0.04 2.39 2.29 2oxhY1 GLN 81 HE21 -0.00 0.35 0.04 -0.04 6.97 7.32 2oxhY1 GLN 81 HE22 -0.00 0.08 -0.06 -0.04 7.69 7.67 2oxhY1 THR 82 H 0.00 0.14 0.15 -0.55 8.28 8.02 2oxhY1 THR 82 HA 0.00 0.20 0.64 -0.75 4.39 4.48 2oxhY1 THR 82 HB 0.00 -0.01 0.15 -0.04 4.32 4.43 2oxhY1 THR 82 HG23 0.00 0.01 -0.11 -0.04 1.22 1.09 2oxhY1 GLN 83 H 0.00 0.64 0.41 -0.55 8.47 8.97 2oxhY1 GLN 83 HA 0.00 0.05 0.41 -0.75 4.36 4.08 2oxhY1 GLN 83 HB2 0.00 -0.17 0.14 -0.04 2.15 2.08 2oxhY1 GLN 83 HB3 0.00 0.26 -0.25 -0.04 2.02 1.99 2oxhY1 GLN 83 HG2 0.00 0.11 -0.11 -0.04 2.40 2.36 2oxhY1 GLN 83 HG3 0.00 0.00 -0.41 -0.04 2.39 1.94 2oxhY1 GLN 83 HE21 -0.00 -0.06 -0.22 -0.04 6.97 6.64 2oxhY1 GLN 83 HE22 -0.00 0.31 -0.11 -0.04 7.69 7.85 2oxhY1 ASP 84 H 0.00 0.13 0.14 -0.55 8.40 8.13 2oxhY1 ASP 84 HA 0.00 0.20 0.94 -0.75 4.63 5.01 2oxhY1 ASP 84 HB2 0.00 -0.05 0.12 -0.04 2.71 2.75 2oxhY1 ASP 84 HB3 0.00 0.04 -0.14 -0.04 2.70 2.57 2oxhY1 VAL 85 H 0.01 0.78 0.44 -0.55 8.24 8.91 2oxhY1 VAL 85 HA 0.00 0.17 1.06 -0.75 4.13 4.61 2oxhY1 VAL 85 HB 0.01 0.03 0.10 -0.04 2.12 2.21 2oxhY1 VAL 85 HG13 0.02 0.01 -0.15 -0.04 0.97 0.80 2oxhY1 VAL 85 HG23 0.01 -0.00 -0.09 -0.04 0.95 0.82 2oxhY1 ILE 86 H 0.00 0.80 0.41 -0.55 8.25 8.91 2oxhY1 ILE 86 HA 0.01 0.27 1.10 -0.75 4.18 4.80 2oxhY1 ILE 86 HB -0.01 -0.07 0.11 -0.04 1.89 1.88 2oxhY1 ILE 86 HG12 0.01 0.05 -0.09 -0.04 1.49 1.42 2oxhY1 ILE 86 HG13 0.00 -0.09 -0.51 -0.04 1.21 0.58 2oxhY1 ILE 86 HG23 0.00 0.01 -0.17 -0.04 0.93 0.73 2oxhY1 ILE 86 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.71 2oxhY1 ALA 87 H 0.02 0.68 0.36 -0.55 8.40 8.92 2oxhY1 ALA 87 HA 0.02 0.33 1.07 -0.75 4.34 5.01 2oxhY1 ALA 87 HB3 0.04 -0.03 -0.02 -0.04 1.41 1.36 2oxhY1 LEU 88 H 0.02 0.56 0.30 -0.55 8.37 8.70 2oxhY1 LEU 88 HA 0.11 0.38 1.03 -0.75 4.35 5.11 2oxhY1 LEU 88 HB2 -0.16 -0.08 0.12 -0.04 1.64 1.48 2oxhY1 LEU 88 HB3 0.28 0.04 -0.07 -0.04 1.64 1.86 2oxhY1 LEU 88 HG -0.01 -0.05 -0.39 -0.04 1.64 1.14 2oxhY1 LEU 88 HD13 -0.03 -0.00 -0.14 -0.04 0.93 0.72 2oxhY1 LEU 88 HD23 0.08 0.02 -0.10 -0.04 0.89 0.85 2oxhY1 ALA 89 H 0.15 0.57 0.27 -0.55 8.40 8.85 2oxhY1 ALA 89 HA 0.25 0.26 1.18 -0.75 4.34 5.29 2oxhY1 ALA 89 HB3 0.10 -0.01 -0.01 -0.04 1.41 1.45 2oxhY1 LYS 90 H 0.23 0.70 0.38 -0.55 8.42 9.17 2oxhY1 LYS 90 HA -0.04 0.29 0.76 -0.75 4.32 4.57 2oxhY1 LYS 90 HB2 -0.64 -0.00 -0.04 -0.04 1.87 1.15 2oxhY1 LYS 90 HB3 -0.09 -0.12 0.17 -0.04 1.79 1.71 2oxhY1 LYS 90 HG2 -0.14 0.06 -0.17 -0.04 1.46 1.16 2oxhY1 LYS 90 HG3 -0.26 0.11 -0.17 -0.04 1.46 1.09 2oxhY1 LYS 90 HD2 -1.03 -0.03 -0.03 -0.04 1.69 0.57 2oxhY1 LYS 90 HD3 -0.26 -0.10 -0.05 -0.04 1.68 1.23 2oxhY1 LYS 90 HE2 -0.19 -0.08 -0.01 -0.04 2.99 2.67 2oxhY1 LYS 90 HE3 -0.30 0.19 0.02 -0.04 2.99 2.87 2oxhY1 MET 91 H -0.03 0.60 0.25 -0.55 8.47 8.75 2oxhY1 MET 91 HA 0.01 0.15 0.71 -0.75 4.52 4.64 2oxhY1 MET 91 HB2 -0.01 -0.10 0.07 -0.04 2.15 2.08 2oxhY1 MET 91 HB3 -0.00 -0.06 0.13 -0.04 2.03 2.06 2oxhY1 MET 91 HG2 0.01 0.13 -0.09 -0.04 2.63 2.64 2oxhY1 MET 91 HG3 0.00 -0.02 -0.06 -0.04 2.56 2.45 2oxhY1 MET 91 HE3 0.03 0.02 -0.22 -0.04 2.10 1.89 2oxhY1 ALA 92 H 0.00 0.25 0.18 -0.55 8.40 8.28 2oxhY1 ALA 92 HA -0.00 0.11 0.45 -0.75 4.34 4.15 2oxhY1 ALA 92 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 2oxhY1 ASP 93 H -0.01 0.03 -0.18 -0.55 8.40 7.70 2oxhY1 ASP 93 HA -0.02 0.16 0.54 -0.75 4.63 4.56 2oxhY1 ASP 93 HB2 -0.01 0.05 0.14 -0.04 2.71 2.85 2oxhY1 ASP 93 HB3 -0.01 -0.01 0.08 -0.04 2.70 2.72 2oxhY1 GLY 94 H -0.04 0.51 -0.49 -0.55 8.43 7.87 2oxhY1 GLY 94 HA2 -0.09 0.06 0.26 -0.51 4.01 3.73 2oxhY1 GLY 94 HA3 -0.06 0.12 0.42 -0.51 4.01 3.99 2oxhY1 SER 95 H -0.03 -0.08 -0.36 -0.55 8.46 7.44 2oxhY1 SER 95 HA -0.03 0.21 0.66 -0.75 4.49 4.57 2oxhY1 SER 95 HB2 -0.01 0.04 0.01 -0.04 3.95 3.95 2oxhY1 SER 95 HB3 -0.01 0.05 0.00 -0.04 3.93 3.93 2oxhY1 VAL 96 H -0.00 0.23 0.19 -0.55 8.24 8.11 2oxhY1 VAL 96 HA 0.03 0.39 0.97 -0.75 4.13 4.76 2oxhY1 VAL 96 HB 0.05 -0.02 -0.01 -0.04 2.12 2.10 2oxhY1 VAL 96 HG13 0.25 -0.03 -0.29 -0.04 0.97 0.86 2oxhY1 VAL 96 HG23 -0.16 0.04 -0.29 -0.04 0.95 0.49 2oxhY1 VAL 97 H 0.08 0.54 0.29 -0.55 8.24 8.60 2oxhY1 VAL 97 HA 0.04 0.13 0.81 -0.75 4.13 4.35 2oxhY1 VAL 97 HB 0.03 -0.07 -0.18 -0.04 2.12 1.86 2oxhY1 VAL 97 HG13 0.02 0.04 -0.29 -0.04 0.97 0.70 2oxhY1 VAL 97 HG23 0.05 0.05 -0.10 -0.04 0.95 0.91 2oxhY1 LYS 98 H 0.04 0.55 0.28 -0.55 8.42 8.73 2oxhY1 LYS 98 HA 0.05 0.35 1.05 -0.75 4.32 5.02 2oxhY1 LYS 98 HB2 0.05 -0.04 -0.02 -0.04 1.87 1.81 2oxhY1 LYS 98 HB3 0.03 0.06 0.15 -0.04 1.79 1.99 2oxhY1 LYS 98 HG2 0.02 -0.06 -0.18 -0.04 1.46 1.21 2oxhY1 LYS 98 HG3 0.03 0.13 -0.11 -0.04 1.46 1.47 2oxhY1 LYS 98 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.59 2oxhY1 LYS 98 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.60 2oxhY1 LYS 98 HE2 0.02 -0.01 -0.11 -0.04 2.99 2.84 2oxhY1 LYS 98 HE3 0.02 -0.05 -0.08 -0.04 2.99 2.84 2oxhY1 ALA 99 H 0.03 0.64 0.39 -0.55 8.40 8.92 2oxhY1 ALA 99 HA 0.02 0.16 0.80 -0.75 4.34 4.56 2oxhY1 ALA 99 HB3 0.02 0.00 0.01 -0.04 1.41 1.40 2oxhY1 GLN 100 H 0.01 0.30 0.23 -0.55 8.47 8.47 2oxhY1 GLN 100 HA 0.01 0.35 1.04 -0.75 4.36 5.00 2oxhY1 GLN 100 HB2 0.01 -0.00 -0.32 -0.04 2.15 1.79 2oxhY1 GLN 100 HB3 0.01 -0.02 -0.01 -0.04 2.02 1.96 2oxhY1 GLN 100 HG2 0.01 -0.04 -0.13 -0.04 2.40 2.19 2oxhY1 GLN 100 HG3 0.01 0.08 -0.05 -0.04 2.39 2.39 2oxhY1 GLN 100 HE21 0.01 -0.00 -0.07 -0.04 6.97 6.86 2oxhY1 GLN 100 HE22 0.01 -0.04 -0.10 -0.04 7.69 7.52 2oxhY1 THR 101 H 0.01 0.61 0.35 -0.55 8.28 8.70 2oxhY1 THR 101 HA 0.01 0.07 0.61 -0.75 4.39 4.32 2oxhY1 THR 101 HB 0.01 0.05 -0.21 -0.04 4.32 4.12 2oxhY1 THR 101 HG23 0.01 0.00 -0.24 -0.04 1.22 0.95 2oxhY1 THR 102 H 0.00 0.18 0.17 -0.55 8.28 8.08 2oxhY1 THR 102 HA 0.00 0.10 0.78 -0.75 4.39 4.52 2oxhY1 THR 102 HB 0.00 0.00 0.11 -0.04 4.32 4.40 2oxhY1 THR 102 HG23 0.00 -0.01 -0.26 -0.04 1.22 0.92 2oxhY1 VAL 103 H 0.00 0.86 0.42 -0.55 8.24 8.96 2oxhY1 VAL 103 HA 0.00 0.31 0.98 -0.75 4.13 4.67 2oxhY1 VAL 103 HB 0.00 -0.07 0.09 -0.04 2.12 2.10 2oxhY1 VAL 103 HG13 0.00 0.07 -0.20 -0.04 0.97 0.80 2oxhY1 VAL 103 HG23 0.01 0.01 -0.15 -0.04 0.95 0.77 2oxhY1 LYS 104 H 0.00 0.64 0.25 -0.55 8.42 8.76 2oxhY1 LYS 104 HA 0.00 0.02 0.87 -0.75 4.32 4.46 2oxhY1 LYS 104 HB2 0.00 -0.02 0.18 -0.04 1.87 1.99 2oxhY1 LYS 104 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 2oxhY1 LYS 104 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 2oxhY1 LYS 104 HG3 0.00 0.07 0.05 -0.04 1.46 1.55 2oxhY1 LYS 104 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 2oxhY1 LYS 104 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.59 2oxhY1 LYS 104 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 2oxhY1 LYS 104 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2oxhY1 VAL 105 H 0.00 0.16 0.13 -0.55 8.24 7.98 2oxhY1 VAL 105 HA 0.00 0.30 0.76 -0.75 4.13 4.44 2oxhY1 VAL 105 HB 0.00 -0.17 -0.21 -0.04 2.12 1.70 2oxhY1 VAL 105 HG13 0.00 0.01 -0.47 -0.04 0.97 0.47 2oxhY1 VAL 105 HG23 0.00 0.03 -0.45 -0.04 0.95 0.50 2oxhY1 THR 106 H 0.00 0.51 0.11 -0.55 8.28 8.35 2oxhY1 THR 106 HA 0.00 0.06 0.47 -0.75 4.39 4.17 2oxhY1 THR 106 HB 0.00 0.14 0.27 -0.04 4.32 4.70 2oxhY1 THR 106 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 2oxhY1 ILE 107 H 0.00 0.39 0.13 -0.55 8.25 8.22 2oxhY1 ILE 107 HA 0.00 0.14 0.82 -0.75 4.18 4.38 2oxhY1 ILE 107 HB 0.00 -0.07 0.36 -0.04 1.89 2.14 2oxhY1 ILE 107 HG12 0.00 0.03 0.03 -0.04 1.49 1.51 2oxhY1 ILE 107 HG13 0.00 -0.04 -0.01 -0.04 1.21 1.12 2oxhY1 ILE 107 HG23 0.00 0.02 -0.03 -0.04 0.93 0.88 2oxhY1 ILE 107 HD13 0.00 -0.01 0.01 -0.04 0.88 0.85 2oxhY1 GLY 108 H 0.00 0.20 -0.01 -0.55 8.43 8.07 2oxhY1 GLY 108 HA2 0.00 -0.02 0.33 -0.51 4.01 3.82 2oxhY1 GLY 108 HA3 -0.00 0.14 0.34 -0.51 4.01 3.98 2oxhY1 GLY 109 H -0.00 0.38 0.12 -0.55 8.43 8.38 2oxhY1 GLY 109 HA2 -0.00 0.01 0.10 -0.51 4.01 3.61 2oxhY1 GLY 109 HA3 -0.00 0.08 -0.14 -0.51 4.01 3.44