============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 14 1.000 15.911 62.586 30.578 -99.200 -91.000 PHE 29 1.000 13.643 58.669 26.394 -99.200 -91.000 PHE 35 1.000 3.741 64.151 35.635 -99.200 -91.000 HIS 37 0.900 9.780 65.482 33.735 -99.200 -91.000 PHE 41 1.000 17.753 61.540 21.470 -99.200 -91.000 TYR 70 0.840 9.857 61.013 21.534 -99.200 -91.000 TYR 80 0.840 22.124 58.167 19.049 -99.200 -91.000 PHE 82 1.000 18.560 60.750 27.037 -99.200 -91.000 TYR 83 0.840 18.264 69.682 25.602 -99.200 -91.000 HIS 87 0.900 11.837 69.686 34.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1byoA1 ALA 1 HA -0.06 -0.11 0.25 -0.75 4.34 3.67 1byoA1 ALA 1 HB3 -0.09 -0.02 -0.02 -0.04 1.41 1.25 1byoA1 GLU 2 H -0.07 0.12 0.16 -0.55 8.60 8.27 1byoA1 GLU 2 HA -0.14 0.28 0.98 -0.75 4.29 4.67 1byoA1 GLU 2 HB2 -0.05 -0.00 -0.02 -0.04 2.09 1.98 1byoA1 GLU 2 HB3 -0.04 -0.07 0.14 -0.04 1.99 1.98 1byoA1 GLU 2 HG2 -0.02 0.02 -0.19 -0.04 2.34 2.12 1byoA1 GLU 2 HG3 -0.02 0.02 0.01 -0.04 2.34 2.30 1byoA1 VAL 3 H -0.18 0.70 0.38 -0.55 8.24 8.59 1byoA1 VAL 3 HA -0.01 0.30 0.78 -0.75 4.13 4.45 1byoA1 VAL 3 HB -0.47 -0.08 0.03 -0.04 2.12 1.56 1byoA1 VAL 3 HG13 0.36 0.02 -0.28 -0.04 0.97 1.03 1byoA1 VAL 3 HG23 -0.26 -0.00 -0.27 -0.04 0.95 0.38 1byoA1 LEU 4 H 0.08 0.70 0.27 -0.55 8.37 8.88 1byoA1 LEU 4 HA 0.09 0.18 0.88 -0.75 4.35 4.74 1byoA1 LEU 4 HB2 0.05 -0.05 0.15 -0.04 1.64 1.75 1byoA1 LEU 4 HB3 0.05 0.11 0.00 -0.04 1.64 1.76 1byoA1 LEU 4 HG 0.03 0.00 -0.07 -0.04 1.64 1.57 1byoA1 LEU 4 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 1byoA1 LEU 4 HD23 0.04 0.00 -0.07 -0.04 0.89 0.82 1byoA1 LEU 5 H 0.09 0.85 0.26 -0.55 8.37 9.02 1byoA1 LEU 5 HA -0.18 0.11 0.81 -0.75 4.35 4.34 1byoA1 LEU 5 HB2 0.09 -0.16 0.10 -0.04 1.64 1.64 1byoA1 LEU 5 HB3 -0.42 0.00 -0.07 -0.04 1.64 1.12 1byoA1 LEU 5 HG 0.22 0.04 -0.41 -0.04 1.64 1.45 1byoA1 LEU 5 HD13 0.16 -0.03 -0.34 -0.04 0.93 0.69 1byoA1 LEU 5 HD23 0.23 0.01 -0.23 -0.04 0.89 0.85 1byoA1 GLY 6 H -0.24 0.58 0.14 -0.55 8.43 8.36 1byoA1 GLY 6 HA2 -0.14 0.01 0.44 -0.51 4.01 3.81 1byoA1 GLY 6 HA3 -0.03 0.43 0.69 -0.51 4.01 4.59 1byoA1 SER 7 H -0.05 0.59 0.12 -0.55 8.46 8.57 1byoA1 SER 7 HA -0.01 0.11 0.68 -0.75 4.49 4.51 1byoA1 SER 7 HB2 -0.02 0.00 -0.03 -0.04 3.95 3.86 1byoA1 SER 7 HB3 -0.03 0.06 0.11 -0.04 3.93 4.02 1byoA1 SER 8 H -0.01 0.10 0.04 -0.55 8.46 8.04 1byoA1 SER 8 HA -0.02 0.08 0.14 -0.75 4.49 3.94 1byoA1 SER 8 HB2 -0.01 0.01 -0.06 -0.04 3.95 3.85 1byoA1 SER 8 HB3 -0.00 0.04 0.06 -0.04 3.93 3.98 1byoA1 ASP 9 H -0.02 0.03 -0.14 -0.55 8.40 7.72 1byoA1 ASP 9 HA -0.03 0.11 0.72 -0.75 4.63 4.67 1byoA1 ASP 9 HB2 -0.02 0.03 0.10 -0.04 2.71 2.77 1byoA1 ASP 9 HB3 -0.02 0.00 0.10 -0.04 2.70 2.74 1byoA1 GLY 10 H -0.06 0.14 0.04 -0.55 8.43 8.01 1byoA1 GLY 10 HA2 -0.09 0.07 0.18 -0.51 4.01 3.66 1byoA1 GLY 10 HA3 -0.08 -0.05 0.28 -0.51 4.01 3.66 1byoA1 GLY 11 H -0.05 1.01 0.30 -0.55 8.43 9.15 1byoA1 GLY 11 HA2 -0.06 -0.02 0.33 -0.51 4.01 3.76 1byoA1 GLY 11 HA3 -0.05 -0.02 0.25 -0.51 4.01 3.68 1byoA1 LEU 12 H -0.09 0.12 0.12 -0.55 8.37 7.97 1byoA1 LEU 12 HA -0.15 0.16 0.08 -0.75 4.35 3.68 1byoA1 LEU 12 HB2 -0.14 -0.02 0.21 -0.04 1.64 1.65 1byoA1 LEU 12 HB3 -0.20 -0.03 0.18 -0.04 1.64 1.55 1byoA1 LEU 12 HG -1.14 0.01 0.03 -0.04 1.64 0.50 1byoA1 LEU 12 HD13 -0.22 0.04 0.02 -0.04 0.93 0.73 1byoA1 LEU 12 HD23 -0.18 -0.02 0.05 -0.04 0.89 0.70 1byoA1 ALA 13 H -0.13 0.37 0.40 -0.55 8.40 8.48 1byoA1 ALA 13 HA -0.11 0.18 0.97 -0.75 4.34 4.63 1byoA1 ALA 13 HB3 -0.01 0.01 -0.14 -0.04 1.41 1.23 1byoA1 PHE 14 H 0.14 0.18 0.11 -0.55 8.34 8.22 1byoA1 PHE 14 HA 0.08 0.25 0.77 -0.75 4.62 4.96 1byoA1 PHE 14 HB2 0.14 -0.04 0.05 -0.04 3.15 3.26 1byoA1 PHE 14 HB3 0.26 0.16 -0.10 -0.04 3.06 3.35 1byoA1 PHE 14 HD2 0.19 0.09 -0.32 -0.04 7.28 7.20 1byoA1 PHE 14 HE2 0.04 0.04 -0.33 -0.04 7.38 7.08 1byoA1 PHE 14 HZ 0.07 0.04 -0.37 -0.04 7.32 7.01 1byoA1 VAL 15 H 0.18 0.53 0.11 -0.55 8.24 8.51 1byoA1 VAL 15 HA 0.09 0.04 0.79 -0.75 4.13 4.29 1byoA1 VAL 15 HB 0.05 -0.03 0.16 -0.04 2.12 2.26 1byoA1 VAL 15 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.89 1byoA1 VAL 15 HG23 0.02 0.02 -0.36 -0.04 0.95 0.60 1byoA1 PRO 16 HA 0.08 0.09 0.34 -0.51 4.44 4.44 1byoA1 PRO 16 HB2 0.05 -0.00 0.14 -0.04 2.28 2.43 1byoA1 PRO 16 HB3 0.04 0.01 0.15 -0.04 2.02 2.18 1byoA1 PRO 16 HG2 0.05 0.03 -0.07 -0.04 2.03 2.00 1byoA1 PRO 16 HG3 0.03 0.04 0.12 -0.04 2.03 2.17 1byoA1 PRO 16 HD2 0.04 0.14 0.35 -0.04 3.68 4.16 1byoA1 PRO 16 HD3 0.03 0.12 0.31 -0.04 3.65 4.06 1byoA1 SER 17 H 0.08 0.10 0.16 -0.55 8.46 8.25 1byoA1 SER 17 HA 0.19 0.16 0.86 -0.75 4.49 4.94 1byoA1 SER 17 HB2 0.06 0.08 0.32 -0.04 3.95 4.36 1byoA1 SER 17 HB3 0.15 0.10 0.24 -0.04 3.93 4.38 1byoA1 ASP 18 H 0.05 0.07 -0.06 -0.55 8.40 7.92 1byoA1 ASP 18 HA 0.02 0.35 0.97 -0.75 4.63 5.22 1byoA1 ASP 18 HB2 0.01 0.02 -0.05 -0.04 2.71 2.65 1byoA1 ASP 18 HB3 0.02 -0.07 0.14 -0.04 2.70 2.76 1byoA1 LEU 19 H 0.08 0.65 0.29 -0.55 8.37 8.85 1byoA1 LEU 19 HA 0.03 0.15 0.65 -0.75 4.35 4.43 1byoA1 LEU 19 HB2 0.01 0.03 0.06 -0.04 1.64 1.71 1byoA1 LEU 19 HB3 0.04 0.04 -0.05 -0.04 1.64 1.63 1byoA1 LEU 19 HG 0.07 -0.08 -0.13 -0.04 1.64 1.45 1byoA1 LEU 19 HD13 -0.07 0.02 -0.19 -0.04 0.93 0.65 1byoA1 LEU 19 HD23 0.17 0.04 -0.25 -0.04 0.89 0.81 1byoA1 SER 20 H 0.02 0.24 0.16 -0.55 8.46 8.34 1byoA1 SER 20 HA 0.04 0.19 0.97 -0.75 4.49 4.94 1byoA1 SER 20 HB2 0.02 -0.05 0.10 -0.04 3.95 3.99 1byoA1 SER 20 HB3 0.02 0.02 0.03 -0.04 3.93 3.96 1byoA1 ILE 21 H 0.02 0.58 0.30 -0.55 8.25 8.60 1byoA1 ILE 21 HA -0.01 0.18 0.71 -0.75 4.18 4.30 1byoA1 ILE 21 HB -0.03 -0.00 0.14 -0.04 1.89 1.96 1byoA1 ILE 21 HG12 -0.02 -0.04 -0.15 -0.04 1.49 1.24 1byoA1 ILE 21 HG13 -0.00 -0.06 -0.19 -0.04 1.21 0.91 1byoA1 ILE 21 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.72 1byoA1 ILE 21 HD13 -0.07 0.03 -0.14 -0.04 0.88 0.66 1byoA1 ALA 22 H -0.01 0.17 0.15 -0.55 8.40 8.16 1byoA1 ALA 22 HA 0.01 0.12 0.83 -0.75 4.34 4.54 1byoA1 ALA 22 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 1byoA1 SER 23 H 0.01 0.52 0.10 -0.55 8.46 8.54 1byoA1 SER 23 HA 0.01 0.09 0.35 -0.75 4.49 4.18 1byoA1 SER 23 HB2 0.01 -0.08 0.15 -0.04 3.95 3.99 1byoA1 SER 23 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 1byoA1 GLY 24 H -0.02 0.75 0.41 -0.55 8.43 9.03 1byoA1 GLY 24 HA2 -0.03 -0.06 0.28 -0.51 4.01 3.69 1byoA1 GLY 24 HA3 -0.02 0.05 0.49 -0.51 4.01 4.02 1byoA1 GLU 25 H -0.03 0.58 -0.09 -0.55 8.60 8.51 1byoA1 GLU 25 HA -0.04 0.04 0.71 -0.75 4.29 4.25 1byoA1 GLU 25 HB2 -0.04 0.00 0.13 -0.04 2.09 2.14 1byoA1 GLU 25 HB3 -0.05 0.15 0.01 -0.04 1.99 2.06 1byoA1 GLU 25 HG2 -0.03 0.01 0.06 -0.04 2.34 2.34 1byoA1 GLU 25 HG3 -0.02 -0.07 0.13 -0.04 2.34 2.34 1byoA1 LYS 26 H -0.06 0.13 0.18 -0.55 8.42 8.12 1byoA1 LYS 26 HA -0.09 0.13 0.78 -0.75 4.32 4.39 1byoA1 LYS 26 HB2 -0.06 -0.03 0.04 -0.04 1.87 1.78 1byoA1 LYS 26 HB3 -0.07 0.01 0.09 -0.04 1.79 1.79 1byoA1 LYS 26 HG2 -0.10 0.09 -0.32 -0.04 1.46 1.10 1byoA1 LYS 26 HG3 -0.08 -0.06 -0.15 -0.04 1.46 1.12 1byoA1 LYS 26 HD2 -0.05 -0.02 -0.06 -0.04 1.69 1.52 1byoA1 LYS 26 HD3 -0.06 0.01 -0.14 -0.04 1.68 1.45 1byoA1 LYS 26 HE2 -0.07 -0.02 -0.10 -0.04 2.99 2.76 1byoA1 LYS 26 HE3 -0.07 -0.01 -0.11 -0.04 2.99 2.76 1byoA1 ILE 27 H -0.12 0.60 0.30 -0.55 8.25 8.48 1byoA1 ILE 27 HA -0.21 0.46 0.97 -0.75 4.18 4.65 1byoA1 ILE 27 HB -0.21 -0.06 0.07 -0.04 1.89 1.64 1byoA1 ILE 27 HG12 -0.16 0.06 -0.21 -0.04 1.49 1.13 1byoA1 ILE 27 HG13 -0.13 0.00 -0.17 -0.04 1.21 0.87 1byoA1 ILE 27 HG23 -0.79 -0.01 -0.32 -0.04 0.93 -0.24 1byoA1 ILE 27 HD13 -0.10 -0.03 -0.17 -0.04 0.88 0.55 1byoA1 THR 28 H -0.21 0.72 0.23 -0.55 8.28 8.46 1byoA1 THR 28 HA -0.08 0.20 1.04 -0.75 4.39 4.79 1byoA1 THR 28 HB -0.07 -0.01 0.16 -0.04 4.32 4.36 1byoA1 THR 28 HG23 -0.00 -0.02 -0.19 -0.04 1.22 0.96 1byoA1 PHE 29 H 0.21 0.74 0.22 -0.55 8.34 8.97 1byoA1 PHE 29 HA 0.04 0.27 0.84 -0.75 4.62 5.02 1byoA1 PHE 29 HB2 0.13 -0.05 0.16 -0.04 3.15 3.35 1byoA1 PHE 29 HB3 0.12 -0.01 -0.11 -0.04 3.06 3.02 1byoA1 PHE 29 HD2 0.06 0.12 -0.15 -0.04 7.28 7.27 1byoA1 PHE 29 HE2 -0.46 0.01 -0.19 -0.04 7.38 6.70 1byoA1 PHE 29 HZ -0.91 -0.03 -0.21 -0.04 7.32 6.13 1byoA1 LYS 30 H 0.12 0.74 0.26 -0.55 8.42 8.98 1byoA1 LYS 30 HA 0.11 0.17 1.01 -0.75 4.32 4.85 1byoA1 LYS 30 HB2 0.07 -0.03 -0.00 -0.04 1.87 1.86 1byoA1 LYS 30 HB3 0.06 0.04 -0.03 -0.04 1.79 1.82 1byoA1 LYS 30 HG2 0.04 -0.01 -0.25 -0.04 1.46 1.20 1byoA1 LYS 30 HG3 0.02 0.07 -0.17 -0.04 1.46 1.34 1byoA1 LYS 30 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.59 1byoA1 LYS 30 HD3 0.03 -0.00 -0.06 -0.04 1.68 1.61 1byoA1 LYS 30 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.87 1byoA1 LYS 30 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1byoA1 ASN 31 H 0.09 0.56 0.20 -0.55 8.53 8.83 1byoA1 ASN 31 HA 0.22 0.01 0.44 -0.75 4.76 4.69 1byoA1 ASN 31 HB2 0.03 0.32 0.15 -0.04 2.88 3.34 1byoA1 ASN 31 HB3 -0.03 -0.07 0.04 -0.04 2.79 2.69 1byoA1 ASN 31 HD21 -0.44 0.04 -0.53 -0.04 7.03 6.07 1byoA1 ASN 31 HD22 -0.47 0.30 -0.17 -0.04 7.74 7.36 1byoA1 ASN 32 H 0.30 0.52 0.25 -0.55 8.53 9.05 1byoA1 ASN 32 HA 0.17 0.10 0.87 -0.75 4.76 5.15 1byoA1 ASN 32 HB2 0.08 -0.09 -0.07 -0.04 2.88 2.76 1byoA1 ASN 32 HB3 0.06 0.27 -0.14 -0.04 2.79 2.94 1byoA1 ASN 32 HD21 0.02 -0.21 -0.17 -0.04 7.03 6.63 1byoA1 ASN 32 HD22 0.01 0.61 -0.12 -0.04 7.74 8.20 1byoA1 ALA 33 H 0.08 0.61 0.24 -0.55 8.40 8.79 1byoA1 ALA 33 HA -0.68 0.03 0.45 -0.75 4.34 3.38 1byoA1 ALA 33 HB3 -0.13 0.04 -0.21 -0.04 1.41 1.07 1byoA1 GLY 34 H -0.49 0.08 0.12 -0.55 8.43 7.60 1byoA1 GLY 34 HA2 -0.17 -0.00 0.35 -0.51 4.01 3.68 1byoA1 GLY 34 HA3 -0.07 0.19 0.51 -0.51 4.01 4.13 1byoA1 PHE 35 H -0.73 -0.08 -0.11 -0.55 8.34 6.87 1byoA1 PHE 35 HA -0.38 0.03 0.17 -0.75 4.62 3.68 1byoA1 PHE 35 HB2 -0.04 0.00 -0.00 -0.04 3.15 3.07 1byoA1 PHE 35 HB3 -0.06 -0.01 0.09 -0.04 3.06 3.04 1byoA1 PHE 35 HD2 0.04 0.08 -0.19 -0.04 7.28 7.17 1byoA1 PHE 35 HE2 0.07 -0.04 -0.29 -0.04 7.38 7.08 1byoA1 PHE 35 HZ 0.04 0.12 -0.34 -0.04 7.32 7.10 1byoA1 PRO 36 HA 0.01 0.13 0.47 -0.51 4.44 4.54 1byoA1 PRO 36 HB2 -0.06 -0.01 -0.09 -0.04 2.28 2.09 1byoA1 PRO 36 HB3 -0.02 -0.03 -0.00 -0.04 2.02 1.93 1byoA1 PRO 36 HG2 -0.11 -0.02 -0.02 -0.04 2.03 1.84 1byoA1 PRO 36 HG3 -0.04 0.00 0.02 -0.04 2.03 1.96 1byoA1 PRO 36 HD2 -0.09 0.06 0.24 -0.04 3.68 3.86 1byoA1 PRO 36 HD3 -0.00 0.10 0.30 -0.04 3.65 4.00 1byoA1 HIS 37 H 0.03 0.53 0.31 -0.55 8.41 8.73 1byoA1 HIS 37 HA 0.02 0.17 0.85 -0.75 4.63 4.91 1byoA1 HIS 37 HB2 0.08 -0.05 -0.11 -0.04 3.26 3.14 1byoA1 HIS 37 HB3 0.03 0.01 0.01 -0.04 3.20 3.22 1byoA1 HIS 37 HD2 0.31 -0.13 -0.27 -0.04 6.97 6.83 1byoA1 HIS 37 HE1 -0.12 -0.05 -0.12 -0.04 7.75 7.41 1byoA1 ASN 38 H 0.10 0.25 0.24 -0.55 8.53 8.58 1byoA1 ASN 38 HA -0.05 0.11 0.50 -0.75 4.76 4.57 1byoA1 ASN 38 HB2 -0.13 -0.01 0.14 -0.04 2.88 2.85 1byoA1 ASN 38 HB3 -0.05 0.12 -0.04 -0.04 2.79 2.77 1byoA1 ASN 38 HD21 -0.04 0.04 0.02 -0.04 7.03 7.01 1byoA1 ASN 38 HD22 -0.07 0.55 -0.09 -0.04 7.74 8.09 1byoA1 ASP 39 H -0.25 0.22 0.10 -0.55 8.40 7.91 1byoA1 ASP 39 HA -0.20 0.28 0.91 -0.75 4.63 4.86 1byoA1 ASP 39 HB2 -0.44 -0.03 0.05 -0.04 2.71 2.25 1byoA1 ASP 39 HB3 -0.52 0.04 -0.10 -0.04 2.70 2.07 1byoA1 LEU 40 H -0.40 0.68 0.28 -0.55 8.37 8.37 1byoA1 LEU 40 HA -0.16 0.15 0.89 -0.75 4.35 4.47 1byoA1 LEU 40 HB2 -1.13 -0.02 0.01 -0.04 1.64 0.46 1byoA1 LEU 40 HB3 -0.36 0.04 -0.11 -0.04 1.64 1.17 1byoA1 LEU 40 HG -0.15 -0.02 -0.08 -0.04 1.64 1.35 1byoA1 LEU 40 HD13 -0.18 0.04 -0.43 -0.04 0.93 0.33 1byoA1 LEU 40 HD23 -0.15 0.00 -0.09 -0.04 0.89 0.61 1byoA1 PHE 41 H 0.22 0.15 0.11 -0.55 8.34 8.27 1byoA1 PHE 41 HA 0.09 0.21 0.76 -0.75 4.62 4.93 1byoA1 PHE 41 HB2 0.07 -0.06 0.02 -0.04 3.15 3.14 1byoA1 PHE 41 HB3 0.14 0.07 -0.08 -0.04 3.06 3.15 1byoA1 PHE 41 HD2 0.14 0.01 -0.22 -0.04 7.28 7.16 1byoA1 PHE 41 HE2 0.02 0.06 -0.19 -0.04 7.38 7.24 1byoA1 PHE 41 HZ -0.13 0.01 -0.19 -0.04 7.32 6.97 1byoA1 ASP 42 H 0.22 0.81 0.28 -0.55 8.40 9.16 1byoA1 ASP 42 HA 0.26 0.03 0.59 -0.75 4.63 4.75 1byoA1 ASP 42 HB2 0.26 0.09 -0.01 -0.04 2.71 3.02 1byoA1 ASP 42 HB3 0.16 0.07 0.19 -0.04 2.70 3.07 1byoA1 GLU 43 H 0.14 0.20 0.16 -0.55 8.60 8.54 1byoA1 GLU 43 HA 0.09 0.07 0.25 -0.75 4.29 3.95 1byoA1 GLU 43 HB2 0.06 0.04 -0.06 -0.04 2.09 2.08 1byoA1 GLU 43 HB3 0.06 -0.01 0.10 -0.04 1.99 2.09 1byoA1 GLU 43 HG2 0.07 0.01 0.05 -0.04 2.34 2.43 1byoA1 GLU 43 HG3 0.11 0.09 0.15 -0.04 2.34 2.64 1byoA1 ASP 44 H 0.07 -0.01 -0.35 -0.55 8.40 7.57 1byoA1 ASP 44 HA 0.03 0.14 0.63 -0.75 4.63 4.68 1byoA1 ASP 44 HB2 0.04 -0.01 -0.01 -0.04 2.71 2.69 1byoA1 ASP 44 HB3 0.02 0.04 0.03 -0.04 2.70 2.75 1byoA1 GLU 45 H 0.08 0.14 -0.24 -0.55 8.60 8.04 1byoA1 GLU 45 HA 0.03 0.24 0.92 -0.75 4.29 4.72 1byoA1 GLU 45 HB2 0.07 -0.06 0.16 -0.04 2.09 2.22 1byoA1 GLU 45 HB3 0.07 -0.09 0.27 -0.04 1.99 2.20 1byoA1 GLU 45 HG2 0.03 -0.00 -0.01 -0.04 2.34 2.32 1byoA1 GLU 45 HG3 0.02 0.07 -0.02 -0.04 2.34 2.38 1byoA1 VAL 46 H 0.01 0.33 -0.24 -0.55 8.24 7.78 1byoA1 VAL 46 HA -0.13 0.24 0.87 -0.75 4.13 4.35 1byoA1 VAL 46 HB -0.12 0.03 -0.07 -0.04 2.12 1.92 1byoA1 VAL 46 HG13 0.26 -0.00 -0.17 -0.04 0.97 1.02 1byoA1 VAL 46 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.74 1byoA1 PRO 47 HA -0.12 -0.01 0.44 -0.51 4.44 4.24 1byoA1 PRO 47 HB2 -0.17 -0.00 -0.12 -0.04 2.28 1.94 1byoA1 PRO 47 HB3 -0.15 0.10 0.08 -0.04 2.02 2.00 1byoA1 PRO 47 HG2 -0.71 0.01 -0.24 -0.04 2.03 1.04 1byoA1 PRO 47 HG3 -0.46 -0.02 -0.31 -0.04 2.03 1.19 1byoA1 PRO 47 HD2 -1.08 0.00 0.05 -0.04 3.68 2.61 1byoA1 PRO 47 HD3 -0.85 0.41 0.00 -0.04 3.65 3.17 1byoA1 ALA 48 H -0.06 0.09 0.21 -0.55 8.40 8.09 1byoA1 ALA 48 HA -0.03 0.03 0.44 -0.75 4.34 4.02 1byoA1 ALA 48 HB3 -0.02 0.01 0.14 -0.04 1.41 1.49 1byoA1 GLY 49 H -0.02 0.14 0.19 -0.55 8.43 8.20 1byoA1 GLY 49 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.77 1byoA1 GLY 49 HA3 -0.01 0.15 0.67 -0.51 4.01 4.31 1byoA1 VAL 50 H -0.04 0.58 -0.14 -0.55 8.24 8.10 1byoA1 VAL 50 HA 0.00 0.09 0.90 -0.75 4.13 4.37 1byoA1 VAL 50 HB -0.06 0.08 -0.01 -0.04 2.12 2.09 1byoA1 VAL 50 HG13 0.08 -0.04 -0.27 -0.04 0.97 0.70 1byoA1 VAL 50 HG23 -0.05 0.01 -0.08 -0.04 0.95 0.78 1byoA1 ASP 51 H 0.00 0.21 0.09 -0.55 8.40 8.15 1byoA1 ASP 51 HA 0.01 0.10 0.70 -0.75 4.63 4.69 1byoA1 ASP 51 HB2 0.00 0.11 0.10 -0.04 2.71 2.89 1byoA1 ASP 51 HB3 0.00 -0.05 0.15 -0.04 2.70 2.76 1byoA1 VAL 52 H 0.03 0.24 0.12 -0.55 8.24 8.08 1byoA1 VAL 52 HA 0.04 0.12 0.23 -0.75 4.13 3.77 1byoA1 VAL 52 HB 0.06 -0.03 0.12 -0.04 2.12 2.23 1byoA1 VAL 52 HG13 0.10 -0.00 -0.13 -0.04 0.97 0.89 1byoA1 VAL 52 HG23 0.11 0.01 -0.21 -0.04 0.95 0.83 1byoA1 THR 53 H 0.03 0.08 -0.07 -0.55 8.28 7.77 1byoA1 THR 53 HA 0.03 0.13 0.40 -0.75 4.39 4.20 1byoA1 THR 53 HB 0.02 0.01 -0.02 -0.04 4.32 4.29 1byoA1 THR 53 HG23 0.02 0.02 0.02 -0.04 1.22 1.24 1byoA1 LYS 54 H 0.01 0.12 -0.50 -0.55 8.42 7.49 1byoA1 LYS 54 HA 0.02 0.10 0.49 -0.75 4.32 4.17 1byoA1 LYS 54 HB2 0.00 -0.14 0.05 -0.04 1.87 1.74 1byoA1 LYS 54 HB3 -0.01 0.16 -0.01 -0.04 1.79 1.90 1byoA1 LYS 54 HG2 -0.01 0.04 -0.01 -0.04 1.46 1.45 1byoA1 LYS 54 HG3 0.00 -0.00 0.07 -0.04 1.46 1.49 1byoA1 LYS 54 HD2 0.00 -0.05 0.02 -0.04 1.69 1.63 1byoA1 LYS 54 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.65 1byoA1 LYS 54 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1byoA1 LYS 54 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1byoA1 ILE 55 H 0.01 0.17 -0.31 -0.55 8.25 7.57 1byoA1 ILE 55 HA -0.02 0.17 0.73 -0.75 4.18 4.30 1byoA1 ILE 55 HB -0.11 0.08 0.03 -0.04 1.89 1.84 1byoA1 ILE 55 HG12 -0.31 -0.06 -0.05 -0.04 1.49 1.02 1byoA1 ILE 55 HG13 -0.24 0.02 0.01 -0.04 1.21 0.96 1byoA1 ILE 55 HG23 -0.60 -0.01 -0.12 -0.04 0.93 0.16 1byoA1 ILE 55 HD13 -0.07 0.03 -0.09 -0.04 0.88 0.71 1byoA1 SER 56 H 0.08 0.18 -0.05 -0.55 8.46 8.12 1byoA1 SER 56 HA 0.23 0.20 0.81 -0.75 4.49 4.97 1byoA1 SER 56 HB2 0.05 -0.02 0.01 -0.04 3.95 3.95 1byoA1 SER 56 HB3 0.00 0.13 0.17 -0.04 3.93 4.19 1byoA1 MET 57 H -0.28 0.57 0.33 -0.55 8.47 8.55 1byoA1 MET 57 HA -0.27 0.10 0.59 -0.75 4.52 4.20 1byoA1 MET 57 HB2 -0.36 -0.09 0.12 -0.04 2.15 1.79 1byoA1 MET 57 HB3 -0.27 0.09 0.06 -0.04 2.03 1.87 1byoA1 MET 57 HG2 -0.78 0.03 0.05 -0.04 2.63 1.89 1byoA1 MET 57 HG3 -1.83 0.06 0.07 -0.04 2.56 0.83 1byoA1 MET 57 HE3 -0.14 0.05 -0.13 -0.04 2.10 1.84 1byoA1 PRO 58 HA -0.03 0.05 0.55 -0.51 4.44 4.51 1byoA1 PRO 58 HB2 -0.04 -0.14 0.02 -0.04 2.28 2.08 1byoA1 PRO 58 HB3 -0.02 0.03 0.09 -0.04 2.02 2.07 1byoA1 PRO 58 HG2 -0.03 0.03 0.10 -0.04 2.03 2.10 1byoA1 PRO 58 HG3 -0.02 0.10 0.12 -0.04 2.03 2.20 1byoA1 PRO 58 HD2 -0.09 0.05 0.24 -0.04 3.68 3.84 1byoA1 PRO 58 HD3 -0.06 0.27 0.27 -0.04 3.65 4.09 1byoA1 GLU 59 H -0.02 0.13 0.14 -0.55 8.60 8.29 1byoA1 GLU 59 HA -0.06 0.09 0.07 -0.75 4.29 3.64 1byoA1 GLU 59 HB2 0.01 -0.04 0.12 -0.04 2.09 2.14 1byoA1 GLU 59 HB3 0.01 0.03 -0.09 -0.04 1.99 1.91 1byoA1 GLU 59 HG2 0.01 -0.01 0.02 -0.04 2.34 2.33 1byoA1 GLU 59 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 1byoA1 GLU 60 H -0.03 -0.05 -0.48 -0.55 8.60 7.50 1byoA1 GLU 60 HA -0.02 0.18 0.73 -0.75 4.29 4.43 1byoA1 GLU 60 HB2 -0.02 0.02 -0.01 -0.04 2.09 2.04 1byoA1 GLU 60 HB3 -0.01 -0.01 -0.02 -0.04 1.99 1.90 1byoA1 GLU 60 HG2 -0.02 0.02 -0.17 -0.04 2.34 2.13 1byoA1 GLU 60 HG3 -0.01 0.02 -0.09 -0.04 2.34 2.22 1byoA1 ASP 61 H -0.05 0.34 -0.16 -0.55 8.40 7.97 1byoA1 ASP 61 HA -0.04 0.06 0.70 -0.75 4.63 4.60 1byoA1 ASP 61 HB2 -0.08 0.11 0.13 -0.04 2.71 2.82 1byoA1 ASP 61 HB3 -0.07 0.01 -0.06 -0.04 2.70 2.54 1byoA1 LEU 62 H -0.04 0.20 0.15 -0.55 8.37 8.13 1byoA1 LEU 62 HA -0.05 0.22 0.75 -0.75 4.35 4.52 1byoA1 LEU 62 HB2 -0.04 -0.04 -0.07 -0.04 1.64 1.44 1byoA1 LEU 62 HB3 -0.05 -0.00 -0.20 -0.04 1.64 1.35 1byoA1 LEU 62 HG -0.04 0.09 -0.49 -0.04 1.64 1.16 1byoA1 LEU 62 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.73 1byoA1 LEU 62 HD23 -0.06 0.05 -0.23 -0.04 0.89 0.62 1byoA1 LEU 63 H -0.02 0.86 0.30 -0.55 8.37 8.97 1byoA1 LEU 63 HA -0.06 0.07 0.77 -0.75 4.35 4.37 1byoA1 LEU 63 HB2 0.03 -0.03 0.15 -0.04 1.64 1.75 1byoA1 LEU 63 HB3 -0.05 0.01 0.02 -0.04 1.64 1.58 1byoA1 LEU 63 HG -0.00 0.08 -0.02 -0.04 1.64 1.65 1byoA1 LEU 63 HD13 0.08 -0.00 -0.33 -0.04 0.93 0.64 1byoA1 LEU 63 HD23 -0.01 -0.00 -0.21 -0.04 0.89 0.62 1byoA1 ASN 64 H -0.13 0.17 0.18 -0.55 8.53 8.20 1byoA1 ASN 64 HA -0.13 0.12 0.86 -0.75 4.76 4.86 1byoA1 ASN 64 HB2 -0.08 0.02 -0.00 -0.04 2.88 2.77 1byoA1 ASN 64 HB3 -0.05 0.02 0.07 -0.04 2.79 2.79 1byoA1 ASN 64 HD21 -0.04 0.01 -0.08 -0.04 7.03 6.88 1byoA1 ASN 64 HD22 -0.05 0.01 -0.01 -0.04 7.74 7.65 1byoA1 ALA 65 H -0.34 0.10 0.09 -0.55 8.40 7.71 1byoA1 ALA 65 HA -0.55 0.22 0.74 -0.75 4.34 4.00 1byoA1 ALA 65 HB3 -0.11 0.02 -0.01 -0.04 1.41 1.27 1byoA1 PRO 66 HA 0.02 0.15 0.37 -0.51 4.44 4.47 1byoA1 PRO 66 HB2 0.05 0.00 0.02 -0.04 2.28 2.31 1byoA1 PRO 66 HB3 0.12 0.09 0.10 -0.04 2.02 2.29 1byoA1 PRO 66 HG2 0.13 0.03 0.08 -0.04 2.03 2.23 1byoA1 PRO 66 HG3 0.36 0.10 0.05 -0.04 2.03 2.49 1byoA1 PRO 66 HD2 -0.01 0.10 0.20 -0.04 3.68 3.93 1byoA1 PRO 66 HD3 0.04 0.15 0.21 -0.04 3.65 4.01 1byoA1 GLY 67 H 0.03 0.25 0.18 -0.55 8.43 8.35 1byoA1 GLY 67 HA2 0.02 0.01 0.37 -0.51 4.01 3.89 1byoA1 GLY 67 HA3 0.00 0.10 0.49 -0.51 4.01 4.10 1byoA1 GLU 68 H -0.06 0.35 -0.53 -0.55 8.60 7.81 1byoA1 GLU 68 HA 0.00 0.06 0.72 -0.75 4.29 4.32 1byoA1 GLU 68 HB2 -0.10 0.08 0.17 -0.04 2.09 2.20 1byoA1 GLU 68 HB3 -0.03 -0.01 0.10 -0.04 1.99 2.01 1byoA1 GLU 68 HG2 -0.03 0.02 0.05 -0.04 2.34 2.34 1byoA1 GLU 68 HG3 -0.06 0.12 -0.05 -0.04 2.34 2.30 1byoA1 GLU 69 H 0.05 0.23 0.27 -0.55 8.60 8.60 1byoA1 GLU 69 HA 0.12 0.15 0.69 -0.75 4.29 4.49 1byoA1 GLU 69 HB2 0.09 0.08 0.08 -0.04 2.09 2.30 1byoA1 GLU 69 HB3 0.07 -0.03 -0.09 -0.04 1.99 1.90 1byoA1 GLU 69 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.31 1byoA1 GLU 69 HG3 0.04 -0.04 -0.18 -0.04 2.34 2.12 1byoA1 TYR 70 H 0.23 0.63 0.27 -0.55 8.29 8.86 1byoA1 TYR 70 HA 0.05 0.10 0.84 -0.75 4.56 4.80 1byoA1 TYR 70 HB2 0.02 -0.00 -0.12 -0.04 3.06 2.92 1byoA1 TYR 70 HB3 0.06 -0.04 0.05 -0.04 2.98 3.01 1byoA1 TYR 70 HD2 -0.06 -0.05 -0.02 -0.04 7.15 6.98 1byoA1 TYR 70 HE2 0.03 0.02 -0.06 -0.04 6.85 6.80 1byoA1 SER 71 H -0.30 0.18 0.17 -0.55 8.46 7.96 1byoA1 SER 71 HA -0.14 0.42 1.18 -0.75 4.49 5.19 1byoA1 SER 71 HB2 -0.12 -0.05 0.07 -0.04 3.95 3.81 1byoA1 SER 71 HB3 -0.12 0.01 -0.05 -0.04 3.93 3.73 1byoA1 VAL 72 H -0.15 0.58 0.28 -0.55 8.24 8.39 1byoA1 VAL 72 HA -0.19 0.08 0.59 -0.75 4.13 3.87 1byoA1 VAL 72 HB -0.30 0.10 -0.18 -0.04 2.12 1.70 1byoA1 VAL 72 HG13 0.10 -0.01 -0.12 -0.04 0.97 0.91 1byoA1 VAL 72 HG23 -0.12 0.03 -0.01 -0.04 0.95 0.81 1byoA1 THR 73 H -0.10 0.19 0.11 -0.55 8.28 7.93 1byoA1 THR 73 HA -0.10 0.34 1.21 -0.75 4.39 5.08 1byoA1 THR 73 HB -0.07 0.20 -0.15 -0.04 4.32 4.26 1byoA1 THR 73 HG23 -0.07 -0.01 -0.11 -0.04 1.22 0.99 1byoA1 LEU 74 H -0.11 0.37 0.12 -0.55 8.37 8.20 1byoA1 LEU 74 HA -0.12 0.12 0.89 -0.75 4.35 4.49 1byoA1 LEU 74 HB2 -0.22 0.02 -0.02 -0.04 1.64 1.39 1byoA1 LEU 74 HB3 -0.34 0.02 -0.03 -0.04 1.64 1.25 1byoA1 LEU 74 HG -0.25 -0.00 -0.31 -0.04 1.64 1.03 1byoA1 LEU 74 HD13 -0.62 0.01 -0.16 -0.04 0.93 0.12 1byoA1 LEU 74 HD23 -0.55 0.03 -0.13 -0.04 0.89 0.20 1byoA1 THR 75 H 0.02 0.05 0.13 -0.55 8.28 7.93 1byoA1 THR 75 HA 0.01 0.08 0.98 -0.75 4.39 4.70 1byoA1 THR 75 HB 0.01 0.01 -0.02 -0.04 4.32 4.28 1byoA1 THR 75 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.98 1byoA1 GLU 76 H 0.10 -0.02 0.11 -0.55 8.60 8.24 1byoA1 GLU 76 HA 0.04 0.02 0.36 -0.75 4.29 3.96 1byoA1 GLU 76 HB2 0.10 -0.03 0.02 -0.04 2.09 2.13 1byoA1 GLU 76 HB3 0.00 0.12 -0.03 -0.04 1.99 2.05 1byoA1 GLU 76 HG2 0.03 -0.11 0.02 -0.04 2.34 2.24 1byoA1 GLU 76 HG3 0.02 0.03 -0.09 -0.04 2.34 2.27 1byoA1 LYS 77 H 0.03 0.05 0.18 -0.55 8.42 8.12 1byoA1 LYS 77 HA 0.08 0.16 0.47 -0.75 4.32 4.28 1byoA1 LYS 77 HB2 0.02 -0.05 -0.09 -0.04 1.87 1.71 1byoA1 LYS 77 HB3 0.04 0.07 0.13 -0.04 1.79 1.99 1byoA1 LYS 77 HG2 0.02 -0.05 0.14 -0.04 1.46 1.53 1byoA1 LYS 77 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 1byoA1 LYS 77 HD2 0.03 -0.06 -0.01 -0.04 1.69 1.60 1byoA1 LYS 77 HD3 0.03 0.10 0.00 -0.04 1.68 1.77 1byoA1 LYS 77 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 1byoA1 LYS 77 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 1byoA1 GLY 78 H 0.08 0.57 0.38 -0.55 8.43 8.93 1byoA1 GLY 78 HA2 0.03 -0.02 0.37 -0.51 4.01 3.88 1byoA1 GLY 78 HA3 -0.03 0.19 0.94 -0.51 4.01 4.61 1byoA1 THR 79 H -0.02 0.14 0.16 -0.55 8.28 8.01 1byoA1 THR 79 HA 0.18 0.29 0.96 -0.75 4.39 5.07 1byoA1 THR 79 HB 0.03 -0.01 0.03 -0.04 4.32 4.32 1byoA1 THR 79 HG23 0.08 0.02 -0.08 -0.04 1.22 1.19 1byoA1 TYR 80 H 0.39 0.70 0.39 -0.55 8.29 9.22 1byoA1 TYR 80 HA 0.16 0.32 1.07 -0.75 4.56 5.35 1byoA1 TYR 80 HB2 0.40 -0.08 0.06 -0.04 3.06 3.39 1byoA1 TYR 80 HB3 0.47 0.02 -0.03 -0.04 2.98 3.40 1byoA1 TYR 80 HD2 0.01 0.03 -0.17 -0.04 7.15 6.98 1byoA1 TYR 80 HE2 -0.06 0.03 -0.16 -0.04 6.85 6.62 1byoA1 LYS 81 H 0.22 0.72 0.38 -0.55 8.42 9.19 1byoA1 LYS 81 HA -0.03 0.24 1.16 -0.75 4.32 4.94 1byoA1 LYS 81 HB2 0.03 -0.03 0.11 -0.04 1.87 1.94 1byoA1 LYS 81 HB3 0.08 -0.13 0.20 -0.04 1.79 1.90 1byoA1 LYS 81 HG2 -0.04 0.08 0.06 -0.04 1.46 1.52 1byoA1 LYS 81 HG3 -0.10 0.14 0.19 -0.04 1.46 1.64 1byoA1 LYS 81 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1byoA1 LYS 81 HD3 0.02 -0.08 0.02 -0.04 1.68 1.60 1byoA1 LYS 81 HE2 0.09 -0.04 -0.12 -0.04 2.99 2.88 1byoA1 LYS 81 HE3 0.00 0.05 -0.02 -0.04 2.99 2.98 1byoA1 PHE 82 H -0.54 0.62 0.35 -0.55 8.34 8.22 1byoA1 PHE 82 HA -0.29 0.18 0.95 -0.75 4.62 4.70 1byoA1 PHE 82 HB2 -0.84 0.01 -0.07 -0.04 3.15 2.20 1byoA1 PHE 82 HB3 -1.37 -0.01 -0.26 -0.04 3.06 1.38 1byoA1 PHE 82 HD2 -0.62 0.02 -0.33 -0.04 7.28 6.31 1byoA1 PHE 82 HE2 -0.97 0.01 -0.32 -0.04 7.38 6.06 1byoA1 PHE 82 HZ -0.13 0.08 -0.25 -0.04 7.32 6.98 1byoA1 TYR 83 H -0.24 0.57 0.34 -0.55 8.29 8.40 1byoA1 TYR 83 HA 0.25 0.16 0.73 -0.75 4.56 4.95 1byoA1 TYR 83 HB2 0.10 0.09 0.13 -0.04 3.06 3.33 1byoA1 TYR 83 HB3 0.03 0.03 -0.06 -0.04 2.98 2.94 1byoA1 TYR 83 HD2 0.03 0.02 -0.45 -0.04 7.15 6.71 1byoA1 TYR 83 HE2 0.02 -0.05 -0.18 -0.04 6.85 6.60 1byoA1 CYS 84 H 0.40 0.57 0.19 -0.55 8.50 9.12 1byoA1 CYS 84 HA 0.11 0.17 0.76 -0.75 4.58 4.86 1byoA1 CYS 84 HB2 0.08 0.12 0.06 -0.04 2.97 3.19 1byoA1 CYS 84 HB3 0.14 0.10 0.14 -0.04 2.97 3.31 1byoA1 ALA 85 H 0.05 0.18 0.03 -0.55 8.40 8.11 1byoA1 ALA 85 HA 0.29 0.03 0.31 -0.75 4.34 4.22 1byoA1 ALA 85 HB3 0.07 0.03 0.05 -0.04 1.41 1.51 1byoA1 PRO 86 HA -0.10 0.07 0.44 -0.51 4.44 4.33 1byoA1 PRO 86 HB2 -0.79 0.15 -0.02 -0.04 2.28 1.58 1byoA1 PRO 86 HB3 -0.27 0.04 0.07 -0.04 2.02 1.81 1byoA1 PRO 86 HG2 -0.18 0.10 -0.14 -0.04 2.03 1.78 1byoA1 PRO 86 HG3 -0.11 0.06 -0.03 -0.04 2.03 1.91 1byoA1 PRO 86 HD2 -0.05 -0.03 -0.04 -0.04 3.68 3.53 1byoA1 PRO 86 HD3 -0.03 0.15 0.09 -0.04 3.65 3.82 1byoA1 HIS 87 H -0.04 0.14 -0.48 -0.55 8.41 7.48 1byoA1 HIS 87 HA 0.03 0.15 0.79 -0.75 4.63 4.84 1byoA1 HIS 87 HB2 0.06 0.03 0.05 -0.04 3.26 3.36 1byoA1 HIS 87 HB3 0.03 -0.03 0.16 -0.04 3.20 3.31 1byoA1 HIS 87 HD2 0.01 -0.01 -0.11 -0.04 6.97 6.80 1byoA1 HIS 87 HE1 -0.32 0.34 -0.06 -0.04 7.75 7.67 1byoA1 ALA 88 H 0.08 0.45 -0.22 -0.55 8.40 8.16 1byoA1 ALA 88 HA 0.10 0.08 0.37 -0.75 4.34 4.14 1byoA1 ALA 88 HB3 -0.04 0.00 0.07 -0.04 1.41 1.41 1byoA1 GLY 89 H 0.03 0.19 -0.13 -0.55 8.43 7.98 1byoA1 GLY 89 HA2 -0.00 0.08 0.40 -0.51 4.01 3.99 1byoA1 GLY 89 HA3 0.01 0.04 0.30 -0.51 4.01 3.85 1byoA1 ALA 90 H 0.07 0.14 -0.51 -0.55 8.40 7.55 1byoA1 ALA 90 HA 0.02 0.10 0.57 -0.75 4.34 4.28 1byoA1 ALA 90 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 1byoA1 GLY 91 H 0.04 0.36 -0.46 -0.55 8.43 7.82 1byoA1 GLY 91 HA2 0.03 0.01 0.27 -0.51 4.01 3.81 1byoA1 GLY 91 HA3 0.02 0.07 0.60 -0.51 4.01 4.19 1byoA1 MET 92 H 0.08 0.41 -0.07 -0.55 8.47 8.34 1byoA1 MET 92 HA 0.02 0.11 0.66 -0.75 4.52 4.56 1byoA1 MET 92 HB2 -0.01 0.17 0.04 -0.04 2.15 2.31 1byoA1 MET 92 HB3 0.11 -0.13 0.11 -0.04 2.03 2.07 1byoA1 MET 92 HG2 -0.59 -0.10 -0.17 -0.04 2.63 1.73 1byoA1 MET 92 HG3 -0.44 -0.10 -0.26 -0.04 2.56 1.72 1byoA1 MET 92 HE3 -0.99 -0.01 -0.22 -0.04 2.10 0.84 1byoA1 VAL 93 H 0.16 0.57 0.36 -0.55 8.24 8.77 1byoA1 VAL 93 HA 0.28 0.07 0.89 -0.75 4.13 4.62 1byoA1 VAL 93 HB 0.04 0.04 0.07 -0.04 2.12 2.23 1byoA1 VAL 93 HG13 -0.04 0.03 0.06 -0.04 0.97 0.98 1byoA1 VAL 93 HG23 0.08 -0.04 -0.19 -0.04 0.95 0.76 1byoA1 GLY 94 H -0.55 0.65 0.36 -0.55 8.43 8.34 1byoA1 GLY 94 HA2 -0.25 0.21 0.78 -0.51 4.01 4.24 1byoA1 GLY 94 HA3 -0.85 -0.03 0.41 -0.51 4.01 3.04 1byoA1 LYS 95 H -0.31 0.63 0.28 -0.55 8.42 8.46 1byoA1 LYS 95 HA -0.21 0.19 0.95 -0.75 4.32 4.50 1byoA1 LYS 95 HB2 -0.09 0.03 0.04 -0.04 1.87 1.81 1byoA1 LYS 95 HB3 -0.11 -0.03 -0.08 -0.04 1.79 1.54 1byoA1 LYS 95 HG2 0.02 -0.07 -0.15 -0.04 1.46 1.22 1byoA1 LYS 95 HG3 0.04 0.05 -0.09 -0.04 1.46 1.42 1byoA1 LYS 95 HD2 -0.01 0.00 -0.06 -0.04 1.69 1.58 1byoA1 LYS 95 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.56 1byoA1 LYS 95 HE2 0.02 -0.03 -0.09 -0.04 2.99 2.86 1byoA1 LYS 95 HE3 0.03 0.01 -0.10 -0.04 2.99 2.89 1byoA1 VAL 96 H 0.28 0.54 0.33 -0.55 8.24 8.85 1byoA1 VAL 96 HA 0.15 0.33 0.86 -0.75 4.13 4.72 1byoA1 VAL 96 HB 0.28 -0.00 -0.04 -0.04 2.12 2.32 1byoA1 VAL 96 HG13 0.26 -0.01 -0.07 -0.04 0.97 1.11 1byoA1 VAL 96 HG23 0.05 0.00 -0.23 -0.04 0.95 0.74 1byoA1 THR 97 H 0.10 0.52 0.32 -0.55 8.28 8.67 1byoA1 THR 97 HA 0.17 0.24 0.91 -0.75 4.39 4.96 1byoA1 THR 97 HB 0.06 -0.02 0.17 -0.04 4.32 4.48 1byoA1 THR 97 HG23 0.06 -0.02 -0.17 -0.04 1.22 1.04 1byoA1 VAL 98 H 0.19 0.85 0.28 -0.55 8.24 9.01 1byoA1 VAL 98 HA 0.06 0.29 0.95 -0.75 4.13 4.67 1byoA1 VAL 98 HB 0.19 0.04 0.14 -0.04 2.12 2.44 1byoA1 VAL 98 HG13 0.04 -0.01 -0.42 -0.04 0.97 0.54 1byoA1 VAL 98 HG23 0.06 -0.01 -0.24 -0.04 0.95 0.72 1byoA1 ASN 99 H 0.03 0.63 0.22 -0.55 8.53 8.86 1byoA1 ASN 99 HA 0.03 0.18 0.63 -0.75 4.76 4.85 1byoA1 ASN 99 HB2 0.02 0.05 0.06 -0.04 2.88 2.97 1byoA1 ASN 99 HB3 0.02 -0.00 0.05 -0.04 2.79 2.82 1byoA1 ASN 99 HD21 0.03 -0.00 -0.11 -0.04 7.03 6.90 1byoA1 ASN 99 HD22 0.02 0.00 -0.06 -0.04 7.74 7.66