============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 14 1.000 59.351 72.275 -8.244 -99.200 -91.000 HIS 20 0.900 49.877 61.152 -2.921 -99.200 -91.000 TYR 28 0.840 48.002 70.687 3.928 -99.200 -91.000 TYR 39 0.840 45.692 71.470 -11.461 -99.200 -91.000 TYR 46 0.840 53.206 79.150 -14.616 -99.200 -91.000 HIS 71 0.900 70.681 89.284 -10.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pyoG1 GLY 11 HA2 0.00 -0.08 0.18 -0.51 4.01 3.61 2pyoG1 GLY 11 HA3 0.00 -0.01 0.08 -0.51 4.01 3.57 2pyoG1 LYS 12 H 0.00 0.07 0.05 -0.55 8.42 7.99 2pyoG1 LYS 12 HA 0.00 -0.01 0.42 -0.75 4.32 3.98 2pyoG1 LYS 12 HB2 0.00 -0.02 0.13 -0.04 1.87 1.95 2pyoG1 LYS 12 HB3 0.00 -0.00 0.07 -0.04 1.79 1.82 2pyoG1 LYS 12 HG2 0.00 -0.02 0.07 -0.04 1.46 1.46 2pyoG1 LYS 12 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 2pyoG1 LYS 12 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.60 2pyoG1 LYS 12 HD3 0.00 0.04 -0.18 -0.04 1.68 1.50 2pyoG1 LYS 12 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 2pyoG1 LYS 12 HE3 0.00 0.07 -0.00 -0.04 2.99 3.02 2pyoG1 ALA 13 H 0.00 0.07 0.24 -0.55 8.40 8.16 2pyoG1 ALA 13 HA 0.00 0.05 0.37 -0.75 4.34 4.02 2pyoG1 ALA 13 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 2pyoG1 LYS 14 H 0.01 0.26 0.11 -0.55 8.42 8.25 2pyoG1 LYS 14 HA 0.01 0.09 0.83 -0.75 4.32 4.49 2pyoG1 LYS 14 HB2 0.01 0.03 0.11 -0.04 1.87 1.98 2pyoG1 LYS 14 HB3 0.01 -0.01 -0.00 -0.04 1.79 1.74 2pyoG1 LYS 14 HG2 0.01 0.10 -0.11 -0.04 1.46 1.42 2pyoG1 LYS 14 HG3 0.01 0.06 -0.08 -0.04 1.46 1.40 2pyoG1 LYS 14 HD2 0.01 0.03 -0.04 -0.04 1.69 1.64 2pyoG1 LYS 14 HD3 0.01 -0.07 0.01 -0.04 1.68 1.58 2pyoG1 LYS 14 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 2pyoG1 LYS 14 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2pyoG1 SER 15 H 0.01 0.19 0.07 -0.55 8.46 8.19 2pyoG1 SER 15 HA 0.01 0.10 0.36 -0.75 4.49 4.20 2pyoG1 SER 15 HB2 0.02 -0.09 0.14 -0.04 3.95 3.97 2pyoG1 SER 15 HB3 0.01 0.16 0.14 -0.04 3.93 4.20 2pyoG1 ARG 16 H 0.02 0.17 0.19 -0.55 8.46 8.29 2pyoG1 ARG 16 HA 0.03 0.18 0.45 -0.75 4.34 4.24 2pyoG1 ARG 16 HB2 0.04 -0.13 0.09 -0.04 1.90 1.86 2pyoG1 ARG 16 HB3 0.05 0.07 0.04 -0.04 1.80 1.91 2pyoG1 ARG 16 HG2 0.03 0.09 0.08 -0.04 1.67 1.83 2pyoG1 ARG 16 HG3 0.03 -0.01 0.10 -0.04 1.67 1.74 2pyoG1 ARG 16 HD2 0.08 0.01 -0.01 -0.04 3.22 3.26 2pyoG1 ARG 16 HD3 0.05 0.06 0.02 -0.04 3.22 3.31 2pyoG1 SER 17 H 0.03 -0.01 -0.33 -0.55 8.46 7.61 2pyoG1 SER 17 HA 0.05 0.11 0.50 -0.75 4.49 4.40 2pyoG1 SER 17 HB2 0.03 -0.01 0.01 -0.04 3.95 3.94 2pyoG1 SER 17 HB3 0.05 0.32 -0.12 -0.04 3.93 4.14 2pyoG1 ASN 18 H 0.02 0.02 -0.16 -0.55 8.53 7.87 2pyoG1 ASN 18 HA 0.02 0.10 0.39 -0.75 4.76 4.51 2pyoG1 ASN 18 HB2 0.01 0.07 0.02 -0.04 2.88 2.94 2pyoG1 ASN 18 HB3 0.01 0.06 -0.02 -0.04 2.79 2.80 2pyoG1 ASN 18 HD21 0.01 0.02 0.00 -0.04 7.03 7.02 2pyoG1 ASN 18 HD22 0.01 0.05 0.01 -0.04 7.74 7.78 2pyoG1 ARG 19 H 0.02 0.40 -0.26 -0.55 8.46 8.07 2pyoG1 ARG 19 HA 0.01 0.07 0.39 -0.75 4.34 4.06 2pyoG1 ARG 19 HB2 0.02 -0.00 0.10 -0.04 1.90 1.97 2pyoG1 ARG 19 HB3 0.01 -0.01 -0.04 -0.04 1.80 1.73 2pyoG1 ARG 19 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.61 2pyoG1 ARG 19 HG3 0.02 0.17 -0.13 -0.04 1.67 1.68 2pyoG1 ARG 19 HD2 0.02 -0.07 -0.01 -0.04 3.22 3.12 2pyoG1 ARG 19 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 2pyoG1 ALA 20 H 0.02 0.34 -0.22 -0.55 8.40 8.00 2pyoG1 ALA 20 HA 0.01 0.05 0.49 -0.75 4.34 4.13 2pyoG1 ALA 20 HB3 0.02 -0.03 0.11 -0.04 1.41 1.47 2pyoG1 GLY 21 H 0.02 0.19 -0.51 -0.55 8.43 7.57 2pyoG1 GLY 21 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 2pyoG1 GLY 21 HA3 0.01 0.05 0.48 -0.51 4.01 4.04 2pyoG1 LEU 22 H 0.03 0.61 0.09 -0.55 8.37 8.56 2pyoG1 LEU 22 HA 0.05 0.20 0.92 -0.75 4.35 4.77 2pyoG1 LEU 22 HB2 0.06 -0.02 0.02 -0.04 1.64 1.67 2pyoG1 LEU 22 HB3 0.10 -0.20 0.02 -0.04 1.64 1.52 2pyoG1 LEU 22 HG 0.01 0.12 -0.47 -0.04 1.64 1.27 2pyoG1 LEU 22 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.78 2pyoG1 LEU 22 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.85 2pyoG1 GLN 23 H 0.14 0.14 0.15 -0.55 8.47 8.34 2pyoG1 GLN 23 HA 0.07 0.15 0.63 -0.75 4.36 4.46 2pyoG1 GLN 23 HB2 0.24 -0.02 0.05 -0.04 2.15 2.39 2pyoG1 GLN 23 HB3 0.09 0.01 0.04 -0.04 2.02 2.12 2pyoG1 GLN 23 HG2 0.08 0.01 -0.02 -0.04 2.40 2.43 2pyoG1 GLN 23 HG3 0.08 0.03 -0.01 -0.04 2.39 2.45 2pyoG1 GLN 23 HE21 0.03 0.01 -0.17 -0.04 6.97 6.80 2pyoG1 GLN 23 HE22 0.04 0.03 -0.27 -0.04 7.69 7.45 2pyoG1 PHE 24 H 0.35 -0.00 -0.01 -0.55 8.34 8.13 2pyoG1 PHE 24 HA 0.01 0.19 0.58 -0.75 4.62 4.65 2pyoG1 PHE 24 HB2 0.02 0.00 0.07 -0.04 3.15 3.19 2pyoG1 PHE 24 HB3 0.02 -0.00 -0.08 -0.04 3.06 2.95 2pyoG1 PHE 24 HD2 0.01 -0.08 -0.05 -0.04 7.28 7.12 2pyoG1 PHE 24 HE2 0.01 0.03 -0.06 -0.04 7.38 7.32 2pyoG1 PHE 24 HZ 0.00 0.04 -0.06 -0.04 7.32 7.25 2pyoG1 PRO 25 HA 0.03 0.00 0.47 -0.51 4.44 4.44 2pyoG1 PRO 25 HB2 0.01 -0.20 0.18 -0.04 2.28 2.23 2pyoG1 PRO 25 HB3 -0.03 0.15 0.15 -0.04 2.02 2.25 2pyoG1 PRO 25 HG2 0.03 -0.03 0.14 -0.04 2.03 2.13 2pyoG1 PRO 25 HG3 -0.08 0.13 0.10 -0.04 2.03 2.15 2pyoG1 PRO 25 HD2 -0.17 0.12 0.17 -0.04 3.68 3.76 2pyoG1 PRO 25 HD3 -0.23 0.26 0.23 -0.04 3.65 3.86 2pyoG1 VAL 26 H 0.07 0.29 0.25 -0.55 8.24 8.29 2pyoG1 VAL 26 HA 0.09 0.16 0.27 -0.75 4.13 3.90 2pyoG1 VAL 26 HB 0.06 -0.17 -0.09 -0.04 2.12 1.88 2pyoG1 VAL 26 HG13 0.08 0.02 -0.22 -0.04 0.97 0.81 2pyoG1 VAL 26 HG23 0.06 0.11 -0.03 -0.04 0.95 1.05 2pyoG1 GLY 27 H 0.05 0.03 -0.19 -0.55 8.43 7.78 2pyoG1 GLY 27 HA2 0.07 0.16 0.49 -0.51 4.01 4.23 2pyoG1 GLY 27 HA3 0.03 0.06 0.28 -0.51 4.01 3.87 2pyoG1 ARG 28 H 0.04 0.05 -0.21 -0.55 8.46 7.79 2pyoG1 ARG 28 HA 0.04 0.11 0.48 -0.75 4.34 4.21 2pyoG1 ARG 28 HB2 0.01 -0.01 0.10 -0.04 1.90 1.96 2pyoG1 ARG 28 HB3 0.03 0.07 0.16 -0.04 1.80 2.01 2pyoG1 ARG 28 HG2 0.04 0.02 -0.30 -0.04 1.67 1.39 2pyoG1 ARG 28 HG3 0.02 0.01 0.01 -0.04 1.67 1.67 2pyoG1 ARG 28 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.17 2pyoG1 ARG 28 HD3 0.01 0.04 -0.03 -0.04 3.22 3.19 2pyoG1 ILE 29 H 0.08 0.64 -0.03 -0.55 8.25 8.39 2pyoG1 ILE 29 HA 0.07 0.06 0.35 -0.75 4.18 3.91 2pyoG1 ILE 29 HB 0.08 0.04 0.07 -0.04 1.89 2.05 2pyoG1 ILE 29 HG12 0.10 0.00 -0.02 -0.04 1.49 1.54 2pyoG1 ILE 29 HG13 0.11 0.10 0.03 -0.04 1.21 1.40 2pyoG1 ILE 29 HG23 0.04 -0.00 -0.11 -0.04 0.93 0.81 2pyoG1 ILE 29 HD13 0.17 -0.01 -0.13 -0.04 0.88 0.87 2pyoG1 HIS 30 H 0.16 0.33 -0.47 -0.55 8.41 7.89 2pyoG1 HIS 30 HA 0.03 0.01 0.41 -0.75 4.63 4.33 2pyoG1 HIS 30 HB2 0.03 0.11 0.16 -0.04 3.26 3.52 2pyoG1 HIS 30 HB3 0.03 0.09 0.14 -0.04 3.20 3.42 2pyoG1 HIS 30 HD2 0.03 -0.08 -0.05 -0.04 6.97 6.83 2pyoG1 HIS 30 HE1 0.02 -0.05 -0.09 -0.04 7.75 7.59 2pyoG1 ARG 31 H 0.12 0.42 -0.16 -0.55 8.46 8.29 2pyoG1 ARG 31 HA 0.08 0.00 0.46 -0.75 4.34 4.12 2pyoG1 ARG 31 HB2 0.02 -0.02 0.15 -0.04 1.90 2.00 2pyoG1 ARG 31 HB3 0.05 0.10 0.23 -0.04 1.80 2.14 2pyoG1 ARG 31 HG2 0.04 0.03 -0.22 -0.04 1.67 1.48 2pyoG1 ARG 31 HG3 0.03 -0.04 0.04 -0.04 1.67 1.65 2pyoG1 ARG 31 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 2pyoG1 ARG 31 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2pyoG1 LEU 32 H 0.09 0.59 -0.16 -0.55 8.37 8.34 2pyoG1 LEU 32 HA 0.09 0.02 0.33 -0.75 4.35 4.04 2pyoG1 LEU 32 HB2 0.08 0.06 0.08 -0.04 1.64 1.81 2pyoG1 LEU 32 HB3 0.10 -0.01 -0.04 -0.04 1.64 1.65 2pyoG1 LEU 32 HG 0.06 0.08 -0.03 -0.04 1.64 1.71 2pyoG1 LEU 32 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.84 2pyoG1 LEU 32 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.85 2pyoG1 LEU 33 H 0.11 0.41 -0.32 -0.55 8.37 8.03 2pyoG1 LEU 33 HA 0.19 0.05 0.41 -0.75 4.35 4.24 2pyoG1 LEU 33 HB2 0.05 0.13 0.18 -0.04 1.64 1.95 2pyoG1 LEU 33 HB3 0.05 -0.07 -0.05 -0.04 1.64 1.53 2pyoG1 LEU 33 HG -0.03 0.12 -0.01 -0.04 1.64 1.68 2pyoG1 LEU 33 HD13 -0.11 -0.03 -0.12 -0.04 0.93 0.63 2pyoG1 LEU 33 HD23 -0.24 -0.01 -0.05 -0.04 0.89 0.55 2pyoG1 ARG 34 H 0.16 0.45 -0.06 -0.55 8.46 8.46 2pyoG1 ARG 34 HA 0.11 0.01 0.37 -0.75 4.34 4.07 2pyoG1 ARG 34 HB2 0.09 0.10 0.21 -0.04 1.90 2.25 2pyoG1 ARG 34 HB3 0.07 -0.02 0.03 -0.04 1.80 1.84 2pyoG1 ARG 34 HG2 0.15 -0.06 0.07 -0.04 1.67 1.79 2pyoG1 ARG 34 HG3 0.27 0.20 0.14 -0.04 1.67 2.24 2pyoG1 ARG 34 HD2 0.04 -0.01 0.04 -0.04 3.22 3.25 2pyoG1 ARG 34 HD3 0.04 -0.01 0.04 -0.04 3.22 3.25 2pyoG1 LYS 35 H 0.08 0.60 -0.03 -0.55 8.42 8.51 2pyoG1 LYS 35 HA 0.01 0.05 0.50 -0.75 4.32 4.13 2pyoG1 LYS 35 HB2 0.04 0.06 0.04 -0.04 1.87 1.98 2pyoG1 LYS 35 HB3 0.02 -0.04 0.15 -0.04 1.79 1.88 2pyoG1 LYS 35 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 2pyoG1 LYS 35 HG3 0.04 0.11 0.10 -0.04 1.46 1.67 2pyoG1 LYS 35 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2pyoG1 LYS 35 HD3 0.01 -0.01 0.02 -0.04 1.68 1.67 2pyoG1 LYS 35 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 2pyoG1 LYS 35 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 2pyoG1 GLY 36 H 0.08 0.33 -0.85 -0.55 8.43 7.44 2pyoG1 GLY 36 HA2 -0.14 0.10 0.71 -0.51 4.01 4.18 2pyoG1 GLY 36 HA3 -0.15 0.05 0.27 -0.51 4.01 3.67 2pyoG1 ASN 37 H -0.10 0.32 -0.19 -0.55 8.53 8.02 2pyoG1 ASN 37 HA -0.08 0.01 0.31 -0.75 4.76 4.25 2pyoG1 ASN 37 HB2 -0.20 0.17 -0.13 -0.04 2.88 2.68 2pyoG1 ASN 37 HB3 -0.11 -0.06 0.14 -0.04 2.79 2.72 2pyoG1 ASN 37 HD21 -0.03 -0.03 -0.02 -0.04 7.03 6.91 2pyoG1 ASN 37 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.65 2pyoG1 TYR 38 H 0.05 0.15 0.01 -0.55 8.29 7.95 2pyoG1 TYR 38 HA 0.00 0.21 0.83 -0.75 4.56 4.85 2pyoG1 TYR 38 HB2 0.00 0.01 0.03 -0.04 3.06 3.05 2pyoG1 TYR 38 HB3 -0.00 -0.07 0.01 -0.04 2.98 2.87 2pyoG1 TYR 38 HD2 0.01 0.18 0.06 -0.04 7.15 7.36 2pyoG1 TYR 38 HE2 0.01 0.03 -0.01 -0.04 6.85 6.85 2pyoG1 ALA 39 H 0.09 0.24 0.10 -0.55 8.40 8.28 2pyoG1 ALA 39 HA 0.04 0.09 0.42 -0.75 4.34 4.14 2pyoG1 ALA 39 HB3 0.04 0.04 -0.05 -0.04 1.41 1.40 2pyoG1 GLU 40 H 0.02 0.14 0.12 -0.55 8.60 8.33 2pyoG1 GLU 40 HA 0.02 0.09 0.44 -0.75 4.29 4.08 2pyoG1 GLU 40 HB2 0.01 0.02 0.13 -0.04 2.09 2.22 2pyoG1 GLU 40 HB3 0.02 -0.05 0.16 -0.04 1.99 2.07 2pyoG1 GLU 40 HG2 0.02 0.01 -0.23 -0.04 2.34 2.10 2pyoG1 GLU 40 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 2pyoG1 ARG 41 H 0.02 0.08 -0.08 -0.55 8.46 7.93 2pyoG1 ARG 41 HA 0.04 0.24 0.92 -0.75 4.34 4.79 2pyoG1 ARG 41 HB2 0.02 -0.04 -0.03 -0.04 1.90 1.81 2pyoG1 ARG 41 HB3 0.03 0.01 -0.06 -0.04 1.80 1.74 2pyoG1 ARG 41 HG2 0.02 0.06 -0.10 -0.04 1.67 1.62 2pyoG1 ARG 41 HG3 0.02 -0.11 -0.43 -0.04 1.67 1.11 2pyoG1 ARG 41 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 2pyoG1 ARG 41 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 2pyoG1 VAL 42 H 0.07 0.25 0.10 -0.55 8.24 8.11 2pyoG1 VAL 42 HA -0.01 0.16 0.97 -0.75 4.13 4.50 2pyoG1 VAL 42 HB 0.06 -0.00 0.10 -0.04 2.12 2.24 2pyoG1 VAL 42 HG13 -0.19 0.05 -0.08 -0.04 0.97 0.70 2pyoG1 VAL 42 HG23 0.06 0.01 -0.24 -0.04 0.95 0.74 2pyoG1 GLY 43 H -0.04 0.13 0.10 -0.55 8.43 8.08 2pyoG1 GLY 43 HA2 0.01 0.13 0.47 -0.51 4.01 4.11 2pyoG1 GLY 43 HA3 -0.02 -0.00 0.34 -0.51 4.01 3.82 2pyoG1 ALA 44 H 0.03 0.16 0.18 -0.55 8.40 8.22 2pyoG1 ALA 44 HA 0.07 0.13 0.41 -0.75 4.34 4.19 2pyoG1 ALA 44 HB3 0.05 0.02 0.10 -0.04 1.41 1.55 2pyoG1 GLY 45 H 0.00 0.05 -0.14 -0.55 8.43 7.79 2pyoG1 GLY 45 HA2 0.03 0.12 0.48 -0.51 4.01 4.13 2pyoG1 GLY 45 HA3 0.03 0.07 0.28 -0.51 4.01 3.88 2pyoG1 ALA 46 H -0.05 0.07 -0.20 -0.55 8.40 7.68 2pyoG1 ALA 46 HA -0.05 0.01 0.29 -0.75 4.34 3.84 2pyoG1 ALA 46 HB3 -0.10 0.06 0.05 -0.04 1.41 1.38 2pyoG1 PRO 47 HA -0.02 0.04 0.36 -0.51 4.44 4.31 2pyoG1 PRO 47 HB2 0.04 0.09 0.01 -0.04 2.28 2.38 2pyoG1 PRO 47 HB3 -0.10 0.02 -0.05 -0.04 2.02 1.84 2pyoG1 PRO 47 HG2 -0.01 0.09 0.02 -0.04 2.03 2.09 2pyoG1 PRO 47 HG3 -0.38 0.03 0.03 -0.04 2.03 1.66 2pyoG1 PRO 47 HD2 -0.12 0.02 -0.60 -0.04 3.68 2.94 2pyoG1 PRO 47 HD3 -0.33 0.17 0.02 -0.04 3.65 3.47 2pyoG1 VAL 48 H 0.02 0.36 -0.30 -0.55 8.24 7.77 2pyoG1 VAL 48 HA 0.05 -0.03 0.39 -0.75 4.13 3.78 2pyoG1 VAL 48 HB 0.05 0.15 0.25 -0.04 2.12 2.54 2pyoG1 VAL 48 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 2pyoG1 VAL 48 HG23 0.04 0.02 0.08 -0.04 0.95 1.05 2pyoG1 TYR 49 H 0.14 0.64 0.03 -0.55 8.29 8.55 2pyoG1 TYR 49 HA -0.02 0.04 0.37 -0.75 4.56 4.19 2pyoG1 TYR 49 HB2 -0.03 0.00 0.03 -0.04 3.06 3.02 2pyoG1 TYR 49 HB3 -0.04 0.06 0.05 -0.04 2.98 3.02 2pyoG1 TYR 49 HD2 -0.03 -0.02 -0.17 -0.04 7.15 6.89 2pyoG1 TYR 49 HE2 -0.03 0.01 -0.03 -0.04 6.85 6.76 2pyoG1 LEU 50 H 0.11 0.75 -0.09 -0.55 8.37 8.60 2pyoG1 LEU 50 HA 0.11 0.01 0.41 -0.75 4.35 4.13 2pyoG1 LEU 50 HB2 0.00 0.03 0.06 -0.04 1.64 1.69 2pyoG1 LEU 50 HB3 0.02 0.03 0.09 -0.04 1.64 1.74 2pyoG1 LEU 50 HG 0.01 -0.02 -0.16 -0.04 1.64 1.42 2pyoG1 LEU 50 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 2pyoG1 LEU 50 HD23 -0.07 0.01 -0.07 -0.04 0.89 0.72 2pyoG1 ALA 51 H 0.05 0.73 -0.15 -0.55 8.40 8.48 2pyoG1 ALA 51 HA 0.07 -0.04 0.32 -0.75 4.34 3.94 2pyoG1 ALA 51 HB3 0.10 0.02 -0.00 -0.04 1.41 1.48 2pyoG1 ALA 52 H -0.01 0.59 -0.24 -0.55 8.40 8.19 2pyoG1 ALA 52 HA -0.07 -0.05 0.43 -0.75 4.34 3.90 2pyoG1 ALA 52 HB3 -0.12 0.04 0.10 -0.04 1.41 1.39 2pyoG1 VAL 53 H -0.01 0.58 -0.05 -0.55 8.24 8.21 2pyoG1 VAL 53 HA 0.03 0.01 0.46 -0.75 4.13 3.87 2pyoG1 VAL 53 HB 0.06 0.09 0.18 -0.04 2.12 2.41 2pyoG1 VAL 53 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.89 2pyoG1 VAL 53 HG23 0.10 0.03 0.04 -0.04 0.95 1.09 2pyoG1 MET 54 H -0.08 0.63 -0.12 -0.55 8.47 8.36 2pyoG1 MET 54 HA -0.11 0.03 0.40 -0.75 4.52 4.08 2pyoG1 MET 54 HB2 -0.20 0.09 0.16 -0.04 2.15 2.15 2pyoG1 MET 54 HB3 -0.21 -0.05 -0.03 -0.04 2.03 1.70 2pyoG1 MET 54 HG2 0.01 -0.02 -0.00 -0.04 2.63 2.58 2pyoG1 MET 54 HG3 -0.01 0.04 0.02 -0.04 2.56 2.56 2pyoG1 MET 54 HE3 0.20 -0.01 -0.05 -0.04 2.10 2.21 2pyoG1 GLU 55 H -0.53 0.69 -0.00 -0.55 8.60 8.21 2pyoG1 GLU 55 HA -1.09 -0.02 0.39 -0.75 4.29 2.82 2pyoG1 GLU 55 HB2 -0.56 -0.10 0.16 -0.04 2.09 1.54 2pyoG1 GLU 55 HB3 -0.22 0.16 0.21 -0.04 1.99 2.10 2pyoG1 GLU 55 HG2 -0.05 0.07 -0.21 -0.04 2.34 2.12 2pyoG1 GLU 55 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 2pyoG1 TYR 56 H -0.05 0.65 -0.17 -0.55 8.29 8.16 2pyoG1 TYR 56 HA -0.09 -0.01 0.41 -0.75 4.56 4.12 2pyoG1 TYR 56 HB2 -0.09 0.01 0.14 -0.04 3.06 3.07 2pyoG1 TYR 56 HB3 -0.10 0.18 0.25 -0.04 2.98 3.26 2pyoG1 TYR 56 HD2 -0.05 0.03 0.04 -0.04 7.15 7.13 2pyoG1 TYR 56 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.76 2pyoG1 LEU 57 H -0.14 0.63 -0.02 -0.55 8.37 8.29 2pyoG1 LEU 57 HA -0.58 -0.03 0.41 -0.75 4.35 3.39 2pyoG1 LEU 57 HB2 -0.12 0.12 0.16 -0.04 1.64 1.76 2pyoG1 LEU 57 HB3 -0.13 -0.04 0.02 -0.04 1.64 1.45 2pyoG1 LEU 57 HG 0.03 0.09 0.11 -0.04 1.64 1.82 2pyoG1 LEU 57 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 2pyoG1 LEU 57 HD23 -0.11 -0.02 0.02 -0.04 0.89 0.74 2pyoG1 ALA 58 H -0.20 0.61 -0.22 -0.55 8.40 8.05 2pyoG1 ALA 58 HA -0.04 -0.00 0.47 -0.75 4.34 4.00 2pyoG1 ALA 58 HB3 0.00 0.03 0.10 -0.04 1.41 1.49 2pyoG1 ALA 59 H -0.15 0.60 -0.16 -0.55 8.40 8.15 2pyoG1 ALA 59 HA -0.03 0.01 0.59 -0.75 4.34 4.17 2pyoG1 ALA 59 HB3 -0.03 0.02 0.13 -0.04 1.41 1.50 2pyoG1 GLU 60 H -0.31 0.63 0.07 -0.55 8.60 8.44 2pyoG1 GLU 60 HA -0.11 0.01 0.39 -0.75 4.29 3.83 2pyoG1 GLU 60 HB2 -0.55 0.02 0.11 -0.04 2.09 1.64 2pyoG1 GLU 60 HB3 -0.34 0.12 0.17 -0.04 1.99 1.89 2pyoG1 GLU 60 HG2 -0.15 -0.02 -0.01 -0.04 2.34 2.12 2pyoG1 GLU 60 HG3 -0.10 -0.00 -0.14 -0.04 2.34 2.05 2pyoG1 VAL 61 H -0.12 0.48 -0.26 -0.55 8.24 7.80 2pyoG1 VAL 61 HA -0.04 0.05 0.50 -0.75 4.13 3.89 2pyoG1 VAL 61 HB -0.04 0.08 0.13 -0.04 2.12 2.25 2pyoG1 VAL 61 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 2pyoG1 VAL 61 HG23 -0.06 0.02 0.01 -0.04 0.95 0.88 2pyoG1 LEU 62 H -0.03 0.57 -0.09 -0.55 8.37 8.28 2pyoG1 LEU 62 HA 0.00 -0.03 0.41 -0.75 4.35 3.97 2pyoG1 LEU 62 HB2 -0.00 0.12 0.27 -0.04 1.64 1.99 2pyoG1 LEU 62 HB3 0.01 -0.06 0.03 -0.04 1.64 1.58 2pyoG1 LEU 62 HG 0.01 0.06 0.12 -0.04 1.64 1.80 2pyoG1 LEU 62 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 2pyoG1 LEU 62 HD23 0.02 -0.03 0.00 -0.04 0.89 0.85 2pyoG1 GLU 63 H -0.03 0.86 -0.18 -0.55 8.60 8.70 2pyoG1 GLU 63 HA -0.01 -0.02 0.38 -0.75 4.29 3.89 2pyoG1 GLU 63 HB2 -0.01 -0.05 0.08 -0.04 2.09 2.07 2pyoG1 GLU 63 HB3 -0.03 0.17 0.19 -0.04 1.99 2.28 2pyoG1 GLU 63 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.24 2pyoG1 GLU 63 HG3 -0.01 0.01 -0.38 -0.04 2.34 1.91 2pyoG1 LEU 64 H -0.03 0.45 -0.18 -0.55 8.37 8.07 2pyoG1 LEU 64 HA -0.02 0.02 0.47 -0.75 4.35 4.06 2pyoG1 LEU 64 HB2 -0.02 0.10 0.21 -0.04 1.64 1.89 2pyoG1 LEU 64 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 2pyoG1 LEU 64 HG -0.02 0.12 0.13 -0.04 1.64 1.82 2pyoG1 LEU 64 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 2pyoG1 LEU 64 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 2pyoG1 ALA 65 H -0.01 0.76 -0.03 -0.55 8.40 8.58 2pyoG1 ALA 65 HA 0.01 0.02 0.31 -0.75 4.34 3.92 2pyoG1 ALA 65 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.37 2pyoG1 GLY 66 H -0.02 0.59 -0.37 -0.55 8.43 8.08 2pyoG1 GLY 66 HA2 -0.04 -0.01 0.43 -0.51 4.01 3.87 2pyoG1 GLY 66 HA3 -0.03 0.10 0.30 -0.51 4.01 3.87 2pyoG1 ASN 67 H -0.04 0.45 -0.07 -0.55 8.53 8.33 2pyoG1 ASN 67 HA -0.04 0.02 0.42 -0.75 4.76 4.40 2pyoG1 ASN 67 HB2 -0.03 0.13 0.14 -0.04 2.88 3.08 2pyoG1 ASN 67 HB3 -0.03 -0.06 0.04 -0.04 2.79 2.70 2pyoG1 ASN 67 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.91 2pyoG1 ASN 67 HD22 -0.02 -0.02 0.05 -0.04 7.74 7.71 2pyoG1 ALA 68 H -0.07 0.54 -0.16 -0.55 8.40 8.17 2pyoG1 ALA 68 HA -0.07 0.02 0.39 -0.75 4.34 3.93 2pyoG1 ALA 68 HB3 -0.04 0.02 0.07 -0.04 1.41 1.42 2pyoG1 ALA 69 H -0.26 0.46 -0.41 -0.55 8.40 7.65 2pyoG1 ALA 69 HA -0.86 -0.00 0.43 -0.75 4.34 3.16 2pyoG1 ALA 69 HB3 -0.27 0.02 -0.12 -0.04 1.41 1.01 2pyoG1 ARG 70 H -0.12 0.38 -0.24 -0.55 8.46 7.94 2pyoG1 ARG 70 HA -0.05 0.10 0.77 -0.75 4.34 4.40 2pyoG1 ARG 70 HB2 -0.05 0.06 0.12 -0.04 1.90 1.99 2pyoG1 ARG 70 HB3 -0.04 0.07 0.14 -0.04 1.80 1.93 2pyoG1 ARG 70 HG2 -0.02 -0.03 0.08 -0.04 1.67 1.66 2pyoG1 ARG 70 HG3 -0.02 -0.01 0.08 -0.04 1.67 1.67 2pyoG1 ARG 70 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.13 2pyoG1 ARG 70 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 2pyoG1 ASP 71 H -0.07 0.41 -0.16 -0.55 8.40 8.03 2pyoG1 ASP 71 HA -0.02 0.07 0.57 -0.75 4.63 4.49 2pyoG1 ASP 71 HB2 -0.03 0.10 0.05 -0.04 2.71 2.78 2pyoG1 ASP 71 HB3 -0.02 -0.05 0.11 -0.04 2.70 2.70 2pyoG1 ASN 72 H -0.06 0.12 -0.61 -0.55 8.53 7.44 2pyoG1 ASN 72 HA 0.01 0.13 0.66 -0.75 4.76 4.81 2pyoG1 ASN 72 HB2 0.03 0.09 0.03 -0.04 2.88 2.98 2pyoG1 ASN 72 HB3 0.03 0.04 0.01 -0.04 2.79 2.83 2pyoG1 ASN 72 HD21 0.10 -0.04 -0.00 -0.04 7.03 7.04 2pyoG1 ASN 72 HD22 0.34 -0.03 -0.02 -0.04 7.74 7.98 2pyoG1 LYS 73 H -0.02 0.13 -0.50 -0.55 8.42 7.47 2pyoG1 LYS 73 HA -0.01 0.05 0.32 -0.75 4.32 3.92 2pyoG1 LYS 73 HB2 0.01 0.25 0.17 -0.04 1.87 2.26 2pyoG1 LYS 73 HB3 0.00 -0.09 0.22 -0.04 1.79 1.88 2pyoG1 LYS 73 HG2 -0.00 0.08 -0.17 -0.04 1.46 1.32 2pyoG1 LYS 73 HG3 0.00 -0.00 -0.18 -0.04 1.46 1.24 2pyoG1 LYS 73 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 2pyoG1 LYS 73 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 2pyoG1 LYS 73 HE2 -0.00 -0.05 -0.00 -0.04 2.99 2.90 2pyoG1 LYS 73 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2pyoG1 LYS 74 H -0.02 0.73 0.24 -0.55 8.42 8.81 2pyoG1 LYS 74 HA 0.02 0.09 0.80 -0.75 4.32 4.48 2pyoG1 LYS 74 HB2 0.06 0.04 -0.02 -0.04 1.87 1.90 2pyoG1 LYS 74 HB3 0.09 -0.14 0.08 -0.04 1.79 1.78 2pyoG1 LYS 74 HG2 0.04 0.19 -0.81 -0.04 1.46 0.85 2pyoG1 LYS 74 HG3 0.12 -0.03 -0.18 -0.04 1.46 1.32 2pyoG1 LYS 74 HD2 0.10 -0.06 -0.01 -0.04 1.69 1.69 2pyoG1 LYS 74 HD3 0.05 -0.05 0.02 -0.04 1.68 1.66 2pyoG1 LYS 74 HE2 0.07 -0.01 -0.03 -0.04 2.99 2.98 2pyoG1 LYS 74 HE3 0.03 -0.08 -0.00 -0.04 2.99 2.91 2pyoG1 THR 75 H 0.02 0.07 0.15 -0.55 8.28 7.97 2pyoG1 THR 75 HA -0.00 0.20 0.69 -0.75 4.39 4.53 2pyoG1 THR 75 HB 0.01 -0.03 0.08 -0.04 4.32 4.34 2pyoG1 THR 75 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.10 2pyoG1 ARG 76 H 0.05 0.00 0.07 -0.55 8.46 8.02 2pyoG1 ARG 76 HA 0.04 0.15 0.88 -0.75 4.34 4.66 2pyoG1 ARG 76 HB2 0.03 -0.01 -0.01 -0.04 1.90 1.87 2pyoG1 ARG 76 HB3 0.04 -0.03 0.12 -0.04 1.80 1.89 2pyoG1 ARG 76 HG2 0.04 0.10 -0.35 -0.04 1.67 1.42 2pyoG1 ARG 76 HG3 0.03 0.01 -0.02 -0.04 1.67 1.65 2pyoG1 ARG 76 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 2pyoG1 ARG 76 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 2pyoG1 ILE 77 H 0.06 0.16 0.12 -0.55 8.25 8.05 2pyoG1 ILE 77 HA 0.41 0.06 0.46 -0.75 4.18 4.36 2pyoG1 ILE 77 HB 0.06 -0.02 0.12 -0.04 1.89 2.00 2pyoG1 ILE 77 HG12 0.04 0.14 -0.20 -0.04 1.49 1.43 2pyoG1 ILE 77 HG13 0.03 0.03 -0.03 -0.04 1.21 1.20 2pyoG1 ILE 77 HG23 0.10 -0.02 -0.26 -0.04 0.93 0.70 2pyoG1 ILE 77 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.75 2pyoG1 ILE 78 H 0.10 0.11 0.23 -0.55 8.25 8.15 2pyoG1 ILE 78 HA -0.03 0.27 0.86 -0.75 4.18 4.53 2pyoG1 ILE 78 HB -0.12 0.05 0.16 -0.04 1.89 1.93 2pyoG1 ILE 78 HG12 -1.01 0.08 0.11 -0.04 1.49 0.62 2pyoG1 ILE 78 HG13 -0.49 -0.36 -0.09 -0.04 1.21 0.22 2pyoG1 ILE 78 HG23 -0.04 0.08 -0.14 -0.04 0.93 0.79 2pyoG1 ILE 78 HD13 -0.21 0.04 0.02 -0.04 0.88 0.69 2pyoG1 PRO 79 HA -0.02 0.01 0.36 -0.51 4.44 4.28 2pyoG1 PRO 79 HB2 -0.04 0.17 -0.00 -0.04 2.28 2.37 2pyoG1 PRO 79 HB3 -0.02 0.20 -0.03 -0.04 2.02 2.14 2pyoG1 PRO 79 HG2 -0.02 0.05 0.05 -0.04 2.03 2.06 2pyoG1 PRO 79 HG3 -0.02 0.02 0.05 -0.04 2.03 2.03 2pyoG1 PRO 79 HD2 -0.06 0.12 0.20 -0.04 3.68 3.90 2pyoG1 PRO 79 HD3 -0.04 0.15 0.21 -0.04 3.65 3.94 2pyoG1 ARG 80 H -0.15 0.08 -0.29 -0.55 8.46 7.55 2pyoG1 ARG 80 HA -0.04 0.24 0.48 -0.75 4.34 4.26 2pyoG1 ARG 80 HB2 -0.09 0.07 0.09 -0.04 1.90 1.93 2pyoG1 ARG 80 HB3 -0.25 -0.08 0.06 -0.04 1.80 1.49 2pyoG1 ARG 80 HG2 -0.04 -0.00 -0.03 -0.04 1.67 1.55 2pyoG1 ARG 80 HG3 -0.00 -0.03 -0.24 -0.04 1.67 1.36 2pyoG1 ARG 80 HD2 -0.01 0.05 0.14 -0.04 3.22 3.36 2pyoG1 ARG 80 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.16 2pyoG1 HIS 81 H -0.27 0.21 -0.20 -0.55 8.41 7.59 2pyoG1 HIS 81 HA -0.00 0.07 0.33 -0.75 4.63 4.27 2pyoG1 HIS 81 HB2 -0.00 0.09 0.16 -0.04 3.26 3.47 2pyoG1 HIS 81 HB3 -0.00 0.06 0.03 -0.04 3.20 3.24 2pyoG1 HIS 81 HD2 -0.00 0.04 -0.15 -0.04 6.97 6.81 2pyoG1 HIS 81 HE1 -0.00 0.18 0.03 -0.04 7.75 7.92 2pyoG1 LEU 82 H 0.05 0.30 -0.20 -0.55 8.37 7.97 2pyoG1 LEU 82 HA 0.04 -0.00 0.37 -0.75 4.35 4.00 2pyoG1 LEU 82 HB2 0.01 0.14 0.08 -0.04 1.64 1.83 2pyoG1 LEU 82 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 2pyoG1 LEU 82 HG 0.04 0.02 -0.10 -0.04 1.64 1.56 2pyoG1 LEU 82 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.80 2pyoG1 LEU 82 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.78 2pyoG1 GLN 83 H 0.01 0.56 -0.16 -0.55 8.47 8.33 2pyoG1 GLN 83 HA 0.01 -0.02 0.37 -0.75 4.36 3.96 2pyoG1 GLN 83 HB2 -0.00 -0.09 0.12 -0.04 2.15 2.13 2pyoG1 GLN 83 HB3 0.00 0.20 0.22 -0.04 2.02 2.40 2pyoG1 GLN 83 HG2 -0.00 0.26 -0.41 -0.04 2.40 2.21 2pyoG1 GLN 83 HG3 0.01 -0.07 -0.41 -0.04 2.39 1.87 2pyoG1 GLN 83 HE21 0.00 -0.06 0.02 -0.04 6.97 6.89 2pyoG1 GLN 83 HE22 0.00 0.12 0.02 -0.04 7.69 7.78 2pyoG1 LEU 84 H 0.03 0.61 -0.06 -0.55 8.37 8.40 2pyoG1 LEU 84 HA 0.02 -0.00 0.30 -0.75 4.35 3.91 2pyoG1 LEU 84 HB2 0.06 0.07 0.10 -0.04 1.64 1.83 2pyoG1 LEU 84 HB3 0.03 -0.05 -0.02 -0.04 1.64 1.56 2pyoG1 LEU 84 HG 0.03 0.22 0.07 -0.04 1.64 1.92 2pyoG1 LEU 84 HD13 0.07 -0.03 -0.05 -0.04 0.93 0.88 2pyoG1 LEU 84 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 2pyoG1 ALA 85 H 0.03 0.53 -0.17 -0.55 8.40 8.24 2pyoG1 ALA 85 HA 0.01 0.03 0.42 -0.75 4.34 4.04 2pyoG1 ALA 85 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.36 2pyoG1 ILE 86 H 0.01 0.61 -0.15 -0.55 8.25 8.17 2pyoG1 ILE 86 HA -0.00 -0.07 0.42 -0.75 4.18 3.78 2pyoG1 ILE 86 HB 0.00 0.13 0.15 -0.04 1.89 2.13 2pyoG1 ILE 86 HG12 -0.01 -0.09 -0.03 -0.04 1.49 1.32 2pyoG1 ILE 86 HG13 -0.00 -0.03 0.04 -0.04 1.21 1.18 2pyoG1 ILE 86 HG23 -0.00 -0.01 -0.25 -0.04 0.93 0.62 2pyoG1 ILE 86 HD13 0.00 -0.02 -0.12 -0.04 0.88 0.70 2pyoG1 ARG 87 H 0.01 0.74 0.02 -0.55 8.46 8.68 2pyoG1 ARG 87 HA 0.00 0.08 0.46 -0.75 4.34 4.13 2pyoG1 ARG 87 HB2 0.01 0.02 -0.02 -0.04 1.90 1.86 2pyoG1 ARG 87 HB3 0.00 -0.06 0.08 -0.04 1.80 1.78 2pyoG1 ARG 87 HG2 0.00 0.16 0.05 -0.04 1.67 1.84 2pyoG1 ARG 87 HG3 0.00 -0.07 -0.01 -0.04 1.67 1.55 2pyoG1 ARG 87 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 2pyoG1 ARG 87 HD3 0.00 -0.00 -0.16 -0.04 3.22 3.02 2pyoG1 ASN 88 H 0.00 0.37 -0.45 -0.55 8.53 7.91 2pyoG1 ASN 88 HA 0.00 0.12 0.76 -0.75 4.76 4.89 2pyoG1 ASN 88 HB2 0.00 0.20 0.12 -0.04 2.88 3.16 2pyoG1 ASN 88 HB3 0.00 -0.11 0.07 -0.04 2.79 2.71 2pyoG1 ASN 88 HD21 0.01 -0.08 -0.00 -0.04 7.03 6.92 2pyoG1 ASN 88 HD22 0.01 0.13 -0.01 -0.04 7.74 7.83 2pyoG1 ASP 89 H 0.00 0.40 -0.35 -0.55 8.40 7.91 2pyoG1 ASP 89 HA 0.00 0.08 0.83 -0.75 4.63 4.79 2pyoG1 ASP 89 HB2 -0.00 0.13 0.10 -0.04 2.71 2.90 2pyoG1 ASP 89 HB3 -0.00 0.08 0.22 -0.04 2.70 2.95 2pyoG1 GLU 90 H 0.00 0.19 0.14 -0.55 8.60 8.38 2pyoG1 GLU 90 HA 0.00 0.17 0.32 -0.75 4.29 4.03 2pyoG1 GLU 90 HB2 0.00 0.08 0.13 -0.04 2.09 2.26 2pyoG1 GLU 90 HB3 0.00 -0.08 0.14 -0.04 1.99 2.02 2pyoG1 GLU 90 HG2 0.00 -0.02 -0.16 -0.04 2.34 2.12 2pyoG1 GLU 90 HG3 0.00 0.05 0.03 -0.04 2.34 2.38 2pyoG1 GLU 91 H 0.01 0.08 -0.07 -0.55 8.60 8.07 2pyoG1 GLU 91 HA 0.01 0.13 0.54 -0.75 4.29 4.22 2pyoG1 GLU 91 HB2 0.01 -0.01 0.08 -0.04 2.09 2.14 2pyoG1 GLU 91 HB3 0.02 0.04 0.03 -0.04 1.99 2.03 2pyoG1 GLU 91 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 2pyoG1 GLU 91 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 2pyoG1 LEU 92 H -0.00 0.09 -0.14 -0.55 8.37 7.78 2pyoG1 LEU 92 HA -0.01 0.03 0.44 -0.75 4.35 4.05 2pyoG1 LEU 92 HB2 -0.01 0.13 0.13 -0.04 1.64 1.85 2pyoG1 LEU 92 HB3 -0.01 0.02 0.02 -0.04 1.64 1.63 2pyoG1 LEU 92 HG -0.02 -0.09 0.01 -0.04 1.64 1.49 2pyoG1 LEU 92 HD13 -0.03 0.02 -0.08 -0.04 0.93 0.80 2pyoG1 LEU 92 HD23 -0.05 -0.00 -0.01 -0.04 0.89 0.79 2pyoG1 ASN 93 H 0.00 0.43 -0.33 -0.55 8.53 8.08 2pyoG1 ASN 93 HA 0.00 0.04 0.31 -0.75 4.76 4.36 2pyoG1 ASN 93 HB2 0.00 0.26 0.11 -0.04 2.88 3.21 2pyoG1 ASN 93 HB3 0.00 0.01 0.06 -0.04 2.79 2.82 2pyoG1 ASN 93 HD21 0.00 -0.05 -0.05 -0.04 7.03 6.89 2pyoG1 ASN 93 HD22 0.00 -0.01 -0.10 -0.04 7.74 7.59 2pyoG1 LYS 94 H 0.00 0.31 -0.23 -0.55 8.42 7.95 2pyoG1 LYS 94 HA 0.00 0.07 0.50 -0.75 4.32 4.14 2pyoG1 LYS 94 HB2 0.00 0.03 0.13 -0.04 1.87 1.99 2pyoG1 LYS 94 HB3 0.01 0.05 0.18 -0.04 1.79 1.99 2pyoG1 LYS 94 HG2 0.01 0.00 -0.29 -0.04 1.46 1.14 2pyoG1 LYS 94 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 2pyoG1 LYS 94 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 2pyoG1 LYS 94 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2pyoG1 LYS 94 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2pyoG1 LYS 94 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.91 2pyoG1 LEU 95 H 0.00 0.46 -0.08 -0.55 8.37 8.21 2pyoG1 LEU 95 HA 0.01 0.00 0.41 -0.75 4.35 4.01 2pyoG1 LEU 95 HB2 0.01 -0.01 0.13 -0.04 1.64 1.73 2pyoG1 LEU 95 HB3 -0.00 0.12 0.12 -0.04 1.64 1.84 2pyoG1 LEU 95 HG 0.00 0.01 -0.18 -0.04 1.64 1.43 2pyoG1 LEU 95 HD13 0.01 -0.01 0.05 -0.04 0.93 0.93 2pyoG1 LEU 95 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 2pyoG1 LEU 96 H 0.00 0.39 -0.52 -0.55 8.37 7.69 2pyoG1 LEU 96 HA 0.00 0.10 0.81 -0.75 4.35 4.52 2pyoG1 LEU 96 HB2 -0.00 0.15 0.05 -0.04 1.64 1.80 2pyoG1 LEU 96 HB3 0.00 -0.10 0.12 -0.04 1.64 1.63 2pyoG1 LEU 96 HG -0.00 0.00 -0.15 -0.04 1.64 1.44 2pyoG1 LEU 96 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.81 2pyoG1 LEU 96 HD23 0.00 0.02 -0.11 -0.04 0.89 0.76 2pyoG1 SER 97 H 0.00 0.43 -0.34 -0.55 8.46 8.00 2pyoG1 SER 97 HA 0.00 0.10 0.39 -0.75 4.49 4.23 2pyoG1 SER 97 HB2 0.00 -0.08 0.11 -0.04 3.95 3.93 2pyoG1 SER 97 HB3 0.00 0.06 0.23 -0.04 3.93 4.19 2pyoG1 GLY 98 H 0.00 0.08 -0.42 -0.55 8.43 7.54 2pyoG1 GLY 98 HA2 0.00 0.16 0.66 -0.51 4.01 4.33 2pyoG1 GLY 98 HA3 0.00 -0.05 0.27 -0.51 4.01 3.73 2pyoG1 VAL 99 H 0.00 0.59 -0.36 -0.55 8.24 7.92 2pyoG1 VAL 99 HA 0.00 0.12 0.87 -0.75 4.13 4.37 2pyoG1 VAL 99 HB 0.00 0.17 0.09 -0.04 2.12 2.34 2pyoG1 VAL 99 HG13 0.00 -0.05 -0.28 -0.04 0.97 0.61 2pyoG1 VAL 99 HG23 0.01 -0.03 -0.09 -0.04 0.95 0.79 2pyoG1 THR 100 H 0.00 0.18 0.16 -0.55 8.28 8.08 2pyoG1 THR 100 HA 0.00 0.23 0.90 -0.75 4.39 4.77 2pyoG1 THR 100 HB 0.00 -0.03 0.11 -0.04 4.32 4.35 2pyoG1 THR 100 HG23 -0.00 -0.02 -0.22 -0.04 1.22 0.94 2pyoG1 ILE 101 H -0.00 0.25 0.04 -0.55 8.25 7.99 2pyoG1 ILE 101 HA 0.00 0.12 0.77 -0.75 4.18 4.32 2pyoG1 ILE 101 HB -0.00 -0.00 0.13 -0.04 1.89 1.98 2pyoG1 ILE 101 HG12 0.00 0.01 -0.13 -0.04 1.49 1.33 2pyoG1 ILE 101 HG13 0.00 0.03 -0.22 -0.04 1.21 0.98 2pyoG1 ILE 101 HG23 -0.00 0.02 -0.14 -0.04 0.93 0.76 2pyoG1 ILE 101 HD13 0.00 0.00 -0.15 -0.04 0.88 0.70 2pyoG1 ALA 102 H -0.00 0.20 0.08 -0.55 8.40 8.13 2pyoG1 ALA 102 HA -0.00 -0.02 0.37 -0.75 4.34 3.93 2pyoG1 ALA 102 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 2pyoG1 GLN 103 H -0.01 0.10 0.19 -0.55 8.47 8.21 2pyoG1 GLN 103 HA -0.01 -0.01 0.33 -0.75 4.36 3.92 2pyoG1 GLN 103 HB2 -0.02 0.21 -0.11 -0.04 2.15 2.19 2pyoG1 GLN 103 HB3 -0.03 -0.03 0.21 -0.04 2.02 2.13 2pyoG1 GLN 103 HG2 -0.01 -0.07 -0.13 -0.04 2.40 2.15 2pyoG1 GLN 103 HG3 -0.02 0.02 -0.04 -0.04 2.39 2.32 2pyoG1 GLN 103 HE21 -0.01 0.02 0.03 -0.04 6.97 6.97 2pyoG1 GLN 103 HE22 -0.01 -0.04 0.04 -0.04 7.69 7.65 2pyoG1 GLY 104 H -0.01 0.33 -0.19 -0.55 8.43 8.02 2pyoG1 GLY 104 HA2 -0.02 0.06 0.35 -0.51 4.01 3.89 2pyoG1 GLY 104 HA3 -0.01 0.06 0.24 -0.51 4.01 3.79 2pyoG1 GLY 105 H -0.01 -0.07 -0.04 -0.55 8.43 7.76 2pyoG1 GLY 105 HA2 -0.01 -0.03 0.27 -0.51 4.01 3.73 2pyoG1 GLY 105 HA3 -0.01 0.12 0.46 -0.51 4.01 4.07 2pyoG1 VAL 106 H -0.00 0.16 0.15 -0.55 8.24 7.99 2pyoG1 VAL 106 HA 0.00 0.21 0.81 -0.75 4.13 4.39 2pyoG1 VAL 106 HB 0.00 0.01 0.08 -0.04 2.12 2.17 2pyoG1 VAL 106 HG13 -0.00 -0.02 -0.20 -0.04 0.97 0.72 2pyoG1 VAL 106 HG23 0.00 0.00 -0.20 -0.04 0.95 0.71 2pyoG1 LEU 107 H 0.00 0.12 0.07 -0.55 8.37 8.01 2pyoG1 LEU 107 HA 0.01 0.13 0.52 -0.75 4.35 4.25 2pyoG1 LEU 107 HB2 0.00 -0.06 0.03 -0.04 1.64 1.58 2pyoG1 LEU 107 HB3 0.00 0.13 -0.08 -0.04 1.64 1.66 2pyoG1 LEU 107 HG 0.00 -0.04 -0.03 -0.04 1.64 1.53 2pyoG1 LEU 107 HD13 0.00 0.02 -0.14 -0.04 0.93 0.77 2pyoG1 LEU 107 HD23 0.01 0.01 -0.09 -0.04 0.89 0.77 2pyoG1 PRO 108 HA 0.00 0.00 0.42 -0.51 4.44 4.36 2pyoG1 PRO 108 HB2 0.00 0.00 0.09 -0.04 2.28 2.34 2pyoG1 PRO 108 HB3 0.00 -0.00 0.07 -0.04 2.02 2.05 2pyoG1 PRO 108 HG2 0.01 0.03 0.09 -0.04 2.03 2.11 2pyoG1 PRO 108 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 2pyoG1 PRO 108 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 2pyoG1 PRO 108 HD3 0.01 0.21 0.26 -0.04 3.65 4.09 2pyoG1 ASN 109 H 0.00 0.17 0.10 -0.55 8.53 8.26 2pyoG1 ASN 109 HA 0.00 0.02 0.44 -0.75 4.76 4.48 2pyoG1 ASN 109 HB2 0.00 0.17 -0.29 -0.04 2.88 2.72 2pyoG1 ASN 109 HB3 0.00 -0.02 0.00 -0.04 2.79 2.74 2pyoG1 ASN 109 HD21 0.00 -0.04 -0.09 -0.04 7.03 6.86 2pyoG1 ASN 109 HD22 0.00 0.02 -0.07 -0.04 7.74 7.64 2pyoG1 ILE 110 H 0.00 0.23 0.06 -0.55 8.25 8.00 2pyoG1 ILE 110 HA 0.00 0.17 0.95 -0.75 4.18 4.54 2pyoG1 ILE 110 HB 0.00 -0.00 0.02 -0.04 1.89 1.87 2pyoG1 ILE 110 HG12 0.00 0.09 -0.17 -0.04 1.49 1.37 2pyoG1 ILE 110 HG13 0.00 -0.11 -0.26 -0.04 1.21 0.80 2pyoG1 ILE 110 HG23 0.00 0.05 -0.15 -0.04 0.93 0.79 2pyoG1 ILE 110 HD13 0.00 0.01 -0.07 -0.04 0.88 0.79 2pyoG1 GLN 111 H 0.00 0.17 0.09 -0.55 8.47 8.19 2pyoG1 GLN 111 HA 0.00 0.04 0.46 -0.75 4.36 4.11 2pyoG1 GLN 111 HB2 0.00 0.01 0.13 -0.04 2.15 2.25 2pyoG1 GLN 111 HB3 0.00 -0.03 0.05 -0.04 2.02 2.01 2pyoG1 GLN 111 HG2 0.00 0.03 0.09 -0.04 2.40 2.47 2pyoG1 GLN 111 HG3 0.00 0.04 0.04 -0.04 2.39 2.43 2pyoG1 GLN 111 HE21 0.00 0.04 -0.08 -0.04 6.97 6.89 2pyoG1 GLN 111 HE22 0.00 0.04 -0.09 -0.04 7.69 7.60 2pyoG1 ALA 112 H 0.00 0.15 0.23 -0.55 8.40 8.23 2pyoG1 ALA 112 HA 0.00 0.11 0.38 -0.75 4.34 4.07 2pyoG1 ALA 112 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 2pyoG1 VAL 113 H 0.00 0.01 -0.22 -0.55 8.24 7.49 2pyoG1 VAL 113 HA 0.00 0.09 0.37 -0.75 4.13 3.84 2pyoG1 VAL 113 HB 0.00 -0.06 0.08 -0.04 2.12 2.10 2pyoG1 VAL 113 HG13 0.00 -0.03 -0.14 -0.04 0.97 0.76 2pyoG1 VAL 113 HG23 0.00 0.10 0.04 -0.04 0.95 1.05 2pyoG1 LEU 114 H 0.00 0.39 -0.46 -0.55 8.37 7.75 2pyoG1 LEU 114 HA 0.00 0.12 0.62 -0.75 4.35 4.33 2pyoG1 LEU 114 HB2 0.00 0.10 0.02 -0.04 1.64 1.72 2pyoG1 LEU 114 HB3 0.00 -0.05 0.06 -0.04 1.64 1.61 2pyoG1 LEU 114 HG 0.00 -0.10 -0.03 -0.04 1.64 1.47 2pyoG1 LEU 114 HD13 0.00 -0.03 0.03 -0.04 0.93 0.89 2pyoG1 LEU 114 HD23 0.00 0.02 -0.05 -0.04 0.89 0.82 2pyoG1 LEU 115 H 0.00 0.35 -0.23 -0.55 8.37 7.94 2pyoG1 LEU 115 HA 0.00 0.02 0.44 -0.75 4.35 4.05 2pyoG1 LEU 115 HB2 0.00 0.14 0.08 -0.04 1.64 1.82 2pyoG1 LEU 115 HB3 0.00 -0.01 0.03 -0.04 1.64 1.62 2pyoG1 LEU 115 HG 0.00 0.01 -0.09 -0.04 1.64 1.52 2pyoG1 LEU 115 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 2pyoG1 LEU 115 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.78 2pyoG1 PRO 116 HA 0.00 -0.07 0.36 -0.51 4.44 4.23 2pyoG1 PRO 116 HB2 0.00 0.01 0.03 -0.04 2.28 2.28 2pyoG1 PRO 116 HB3 0.00 -0.02 0.05 -0.04 2.02 2.01 2pyoG1 PRO 116 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 2pyoG1 PRO 116 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 2pyoG1 PRO 116 HD2 0.00 0.08 0.15 -0.04 3.68 3.87 2pyoG1 PRO 116 HD3 0.00 0.15 0.20 -0.04 3.65 3.96 2pyoG1 LYS 117 H 0.00 0.04 0.11 -0.55 8.42 8.01 2pyoG1 LYS 117 HA 0.00 -0.07 0.40 -0.75 4.32 3.89 2pyoG1 LYS 117 HB2 0.00 -0.05 -0.18 -0.04 1.87 1.60 2pyoG1 LYS 117 HB3 0.00 0.11 0.26 -0.04 1.79 2.12 2pyoG1 LYS 117 HG2 0.00 -0.01 -0.07 -0.04 1.46 1.35 2pyoG1 LYS 117 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 2pyoG1 LYS 117 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 2pyoG1 LYS 117 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2pyoG1 LYS 117 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2pyoG1 LYS 117 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 2pyoG1 LYS 118 H 0.00 0.05 0.07 -0.55 8.42 7.99 2pyoG1 THR 119 H 0.00 0.12 0.13 -0.55 8.28 7.98