============================================================================= 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. TYR 3 0.840 144.555 92.208 -25.854 -99.200 -91.000 TYR 4 0.840 147.476 81.780 -23.979 -99.200 -91.000 PHE 17 1.000 151.332 84.661 -26.248 -99.200 -91.000 TYR 35 0.840 152.647 73.865 -38.141 -99.200 -91.000 PHE 36 1.000 147.868 74.372 -39.566 -99.200 -91.000 TYR 61 0.840 155.205 83.713 -30.679 -99.200 -91.000 HIS 78 0.900 137.755 77.141 -28.194 -99.200 -91.000 TYR 87 0.840 141.750 95.646 -29.647 -99.200 -91.000 PHE 100 1.000 133.394 82.243 -35.185 -99.200 -91.000 PHE 124 1.000 125.947 37.749 -35.965 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df1I1 ASN 3 HA -0.09 -0.06 0.17 -0.75 4.76 4.03 3df1I1 ASN 3 HB2 -0.03 -0.01 0.09 -0.04 2.88 2.89 3df1I1 ASN 3 HB3 -0.10 -0.14 0.22 -0.04 2.79 2.72 3df1I1 ASN 3 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.96 3df1I1 ASN 3 HD22 -0.02 0.00 0.04 -0.04 7.74 7.72 3df1I1 GLN 4 H -0.19 0.01 0.12 -0.55 8.47 7.85 3df1I1 GLN 4 HA -0.40 0.17 0.77 -0.75 4.36 4.15 3df1I1 GLN 4 HB2 -0.15 -0.05 0.07 -0.04 2.15 1.98 3df1I1 GLN 4 HB3 -0.10 -0.06 0.06 -0.04 2.02 1.88 3df1I1 GLN 4 HG2 0.07 0.05 -0.14 -0.04 2.40 2.33 3df1I1 GLN 4 HG3 -0.06 0.07 0.05 -0.04 2.39 2.41 3df1I1 GLN 4 HE21 -0.34 -0.04 -0.05 -0.04 6.97 6.50 3df1I1 GLN 4 HE22 -0.07 -0.01 -0.11 -0.04 7.69 7.46 3df1I1 TYR 5 H 0.02 0.69 0.29 -0.55 8.29 8.75 3df1I1 TYR 5 HA 0.16 0.14 0.86 -0.75 4.56 4.98 3df1I1 TYR 5 HB2 0.08 -0.13 -0.01 -0.04 3.06 2.95 3df1I1 TYR 5 HB3 0.08 -0.04 0.02 -0.04 2.98 3.00 3df1I1 TYR 5 HD2 0.05 -0.08 -0.16 -0.04 7.15 6.91 3df1I1 TYR 5 HE2 0.06 -0.03 -0.13 -0.04 6.85 6.71 3df1I1 TYR 6 H 0.31 0.24 0.16 -0.55 8.29 8.45 3df1I1 TYR 6 HA -0.06 0.19 1.01 -0.75 4.56 4.95 3df1I1 TYR 6 HB2 -0.05 0.05 -0.03 -0.04 3.06 2.99 3df1I1 TYR 6 HB3 0.07 -0.05 0.06 -0.04 2.98 3.01 3df1I1 TYR 6 HD2 -0.74 0.06 -0.06 -0.04 7.15 6.37 3df1I1 TYR 6 HE2 -0.20 -0.06 -0.06 -0.04 6.85 6.49 3df1I1 GLY 7 H -0.60 0.56 -0.18 -0.55 8.43 7.67 3df1I1 GLY 7 HA2 -0.42 0.12 0.96 -0.51 4.01 4.16 3df1I1 GLY 7 HA3 -0.34 0.02 0.04 -0.51 4.01 3.22 3df1I1 THR 8 H -0.39 0.13 0.13 -0.55 8.28 7.60 3df1I1 THR 8 HA -0.25 0.21 0.49 -0.75 4.39 4.08 3df1I1 THR 8 HB 0.01 0.05 0.08 -0.04 4.32 4.43 3df1I1 THR 8 HG23 0.14 0.02 0.03 -0.04 1.22 1.38 3df1I1 GLY 9 H 0.00 0.07 0.08 -0.55 8.43 8.03 3df1I1 GLY 9 HA2 0.36 0.02 0.45 -0.51 4.01 4.34 3df1I1 GLY 9 HA3 0.06 -0.22 0.52 -0.51 4.01 3.87 3df1I1 ARG 10 H 0.03 0.24 0.25 -0.55 8.46 8.43 3df1I1 ARG 10 HA 0.01 0.19 0.64 -0.75 4.34 4.42 3df1I1 ARG 10 HB2 0.01 0.02 -0.06 -0.04 1.90 1.82 3df1I1 ARG 10 HB3 0.02 0.10 0.15 -0.04 1.80 2.03 3df1I1 ARG 10 HG2 0.04 -0.10 -0.26 -0.04 1.67 1.31 3df1I1 ARG 10 HG3 0.00 -0.01 -0.14 -0.04 1.67 1.48 3df1I1 ARG 10 HD2 0.01 -0.04 -0.18 -0.04 3.22 2.97 3df1I1 ARG 10 HD3 0.03 0.05 -0.13 -0.04 3.22 3.13 3df1I1 ARG 11 H -0.01 0.68 0.29 -0.55 8.46 8.86 3df1I1 ARG 11 HA -0.04 0.03 0.49 -0.75 4.34 4.06 3df1I1 ARG 11 HB2 -0.06 0.08 0.15 -0.04 1.90 2.03 3df1I1 ARG 11 HB3 -0.11 0.13 -0.13 -0.04 1.80 1.65 3df1I1 ARG 11 HG2 -0.03 -0.01 -0.17 -0.04 1.67 1.42 3df1I1 ARG 11 HG3 -0.02 -0.04 -0.15 -0.04 1.67 1.42 3df1I1 ARG 11 HD2 -0.06 0.03 -0.09 -0.04 3.22 3.06 3df1I1 ARG 11 HD3 -0.02 -0.04 -0.10 -0.04 3.22 3.01 3df1I1 LYS 12 H -0.02 0.26 0.20 -0.55 8.42 8.31 3df1I1 LYS 12 HA -0.01 0.05 0.47 -0.75 4.32 4.08 3df1I1 LYS 12 HB2 -0.00 0.12 0.06 -0.04 1.87 2.01 3df1I1 LYS 12 HB3 -0.00 -0.08 0.20 -0.04 1.79 1.87 3df1I1 LYS 12 HG2 -0.01 0.08 0.06 -0.04 1.46 1.54 3df1I1 LYS 12 HG3 -0.02 0.03 -0.05 -0.04 1.46 1.38 3df1I1 LYS 12 HD2 -0.01 0.05 -0.09 -0.04 1.69 1.60 3df1I1 LYS 12 HD3 -0.01 -0.01 -0.11 -0.04 1.68 1.50 3df1I1 LYS 12 HE2 -0.01 -0.08 -0.01 -0.04 2.99 2.85 3df1I1 LYS 12 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 3df1I1 SER 13 H -0.00 0.12 -0.03 -0.55 8.46 8.00 3df1I1 SER 13 HA 0.01 0.05 0.23 -0.75 4.49 4.02 3df1I1 SER 13 HB2 0.01 0.03 0.16 -0.04 3.95 4.11 3df1I1 SER 13 HB3 0.01 -0.06 -0.13 -0.04 3.93 3.71 3df1I1 SER 14 H 0.01 0.15 -1.07 -0.55 8.46 7.00 3df1I1 SER 14 HA 0.02 0.24 0.68 -0.75 4.49 4.68 3df1I1 SER 14 HB2 0.03 -0.12 -0.18 -0.04 3.95 3.64 3df1I1 SER 14 HB3 0.02 0.07 -0.03 -0.04 3.93 3.95 3df1I1 ALA 15 H 0.02 0.68 0.27 -0.55 8.40 8.83 3df1I1 ALA 15 HA 0.02 0.10 1.02 -0.75 4.34 4.72 3df1I1 ALA 15 HB3 0.02 -0.00 0.02 -0.04 1.41 1.41 3df1I1 ALA 16 H 0.01 0.87 0.41 -0.55 8.40 9.15 3df1I1 ALA 16 HA -0.02 -0.13 0.78 -0.75 4.34 4.21 3df1I1 ALA 16 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 3df1I1 ARG 17 H -0.08 -0.19 -0.06 -0.55 8.46 7.57 3df1I1 ARG 17 HA 0.00 0.31 0.89 -0.75 4.34 4.79 3df1I1 ARG 17 HB2 -0.08 -0.28 0.16 -0.04 1.90 1.67 3df1I1 ARG 17 HB3 -0.02 0.05 0.18 -0.04 1.80 1.97 3df1I1 ARG 17 HG2 0.01 -0.00 -0.63 -0.04 1.67 1.00 3df1I1 ARG 17 HG3 -0.01 0.14 0.00 -0.04 1.67 1.77 3df1I1 ARG 17 HD2 0.18 0.03 0.03 -0.04 3.22 3.42 3df1I1 ARG 17 HD3 0.05 -0.03 -0.06 -0.04 3.22 3.14 3df1I1 VAL 18 H -0.28 0.61 0.14 -0.55 8.24 8.16 3df1I1 VAL 18 HA -0.10 -0.08 0.37 -0.75 4.13 3.56 3df1I1 VAL 18 HB -0.25 -0.08 -0.07 -0.04 2.12 1.68 3df1I1 VAL 18 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.77 3df1I1 VAL 18 HG23 -0.12 0.04 0.00 -0.04 0.95 0.83 3df1I1 PHE 19 H 0.11 -0.02 -0.10 -0.55 8.34 7.77 3df1I1 PHE 19 HA 0.13 0.26 0.96 -0.75 4.62 5.21 3df1I1 PHE 19 HB2 0.19 0.04 0.19 -0.04 3.15 3.53 3df1I1 PHE 19 HB3 0.17 0.01 0.19 -0.04 3.06 3.38 3df1I1 PHE 19 HD2 0.21 0.35 0.06 -0.04 7.28 7.85 3df1I1 PHE 19 HE2 0.14 -0.05 -0.06 -0.04 7.38 7.36 3df1I1 PHE 19 HZ -0.00 -0.05 -0.03 -0.04 7.32 7.19 3df1I1 ILE 20 H 0.18 0.05 -0.23 -0.55 8.25 7.70 3df1I1 ILE 20 HA 0.11 -0.03 0.33 -0.75 4.18 3.84 3df1I1 ILE 20 HB 0.35 -0.04 -0.05 -0.04 1.89 2.10 3df1I1 ILE 20 HG12 0.01 0.08 -0.25 -0.04 1.49 1.30 3df1I1 ILE 20 HG13 0.03 -0.03 -0.14 -0.04 1.21 1.03 3df1I1 ILE 20 HG23 0.14 0.02 -0.25 -0.04 0.93 0.80 3df1I1 ILE 20 HD13 0.01 -0.03 -0.29 -0.04 0.88 0.52 3df1I1 LYS 21 H 0.05 0.40 0.27 -0.55 8.42 8.59 3df1I1 LYS 21 HA -0.06 0.19 0.88 -0.75 4.32 4.57 3df1I1 LYS 21 HB2 0.01 0.02 -0.12 -0.04 1.87 1.74 3df1I1 LYS 21 HB3 -0.00 0.05 0.20 -0.04 1.79 2.00 3df1I1 LYS 21 HG2 -0.09 0.06 0.02 -0.04 1.46 1.40 3df1I1 LYS 21 HG3 -0.09 -0.06 -0.04 -0.04 1.46 1.23 3df1I1 LYS 21 HD2 -0.04 -0.08 -0.16 -0.04 1.69 1.36 3df1I1 LYS 21 HD3 -0.05 0.07 -0.58 -0.04 1.68 1.08 3df1I1 LYS 21 HE2 -0.07 0.04 -0.10 -0.04 2.99 2.82 3df1I1 LYS 21 HE3 -0.09 -0.04 -0.07 -0.04 2.99 2.75 3df1I1 PRO 22 HA -0.10 0.04 0.58 -0.51 4.44 4.45 3df1I1 PRO 22 HB2 -0.03 0.01 0.19 -0.04 2.28 2.40 3df1I1 PRO 22 HB3 -0.18 0.05 0.14 -0.04 2.02 1.99 3df1I1 PRO 22 HG2 -0.05 -0.05 0.14 -0.04 2.03 2.03 3df1I1 PRO 22 HG3 -0.02 0.14 0.12 -0.04 2.03 2.22 3df1I1 PRO 22 HD2 -0.14 0.07 0.20 -0.04 3.68 3.77 3df1I1 PRO 22 HD3 -0.09 0.19 0.11 -0.04 3.65 3.82 3df1I1 GLY 23 H -0.03 -0.01 0.34 -0.55 8.43 8.17 3df1I1 GLY 23 HA2 -0.02 0.10 0.50 -0.51 4.01 4.09 3df1I1 GLY 23 HA3 -0.03 0.03 0.26 -0.51 4.01 3.76 3df1I1 ASN 24 H -0.01 0.24 -0.17 -0.55 8.53 8.04 3df1I1 ASN 24 HA -0.00 0.06 0.14 -0.75 4.76 4.21 3df1I1 ASN 24 HB2 -0.00 0.00 -0.07 -0.04 2.88 2.76 3df1I1 ASN 24 HB3 -0.01 0.05 -0.09 -0.04 2.79 2.71 3df1I1 ASN 24 HD21 0.00 -0.06 0.04 -0.04 7.03 6.97 3df1I1 ASN 24 HD22 0.00 -0.09 0.07 -0.04 7.74 7.68 3df1I1 GLY 25 H 0.00 0.09 0.14 -0.55 8.43 8.12 3df1I1 GLY 25 HA2 0.00 0.56 0.09 -0.51 4.01 4.16 3df1I1 GLY 25 HA3 0.01 -0.35 0.70 -0.51 4.01 3.86 3df1I1 LYS 26 H 0.01 0.18 0.26 -0.55 8.42 8.31 3df1I1 LYS 26 HA 0.02 0.14 0.80 -0.75 4.32 4.52 3df1I1 LYS 26 HB2 0.02 0.07 0.09 -0.04 1.87 2.01 3df1I1 LYS 26 HB3 0.02 -0.05 0.13 -0.04 1.79 1.85 3df1I1 LYS 26 HG2 0.01 0.03 0.02 -0.04 1.46 1.47 3df1I1 LYS 26 HG3 0.00 -0.09 0.09 -0.04 1.46 1.42 3df1I1 LYS 26 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.66 3df1I1 LYS 26 HD3 -0.01 0.05 0.01 -0.04 1.68 1.70 3df1I1 LYS 26 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 3df1I1 LYS 26 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 3df1I1 ILE 27 H 0.03 0.11 0.12 -0.55 8.25 7.96 3df1I1 ILE 27 HA 0.04 0.21 0.91 -0.75 4.18 4.58 3df1I1 ILE 27 HB 0.03 -0.14 0.24 -0.04 1.89 1.99 3df1I1 ILE 27 HG12 0.03 0.07 -0.07 -0.04 1.49 1.48 3df1I1 ILE 27 HG13 0.03 -0.05 -0.74 -0.04 1.21 0.41 3df1I1 ILE 27 HG23 0.04 0.01 -0.06 -0.04 0.93 0.88 3df1I1 ILE 27 HD13 0.03 -0.00 -0.04 -0.04 0.88 0.82 3df1I1 VAL 28 H 0.07 0.42 0.15 -0.55 8.24 8.33 3df1I1 VAL 28 HA 0.02 0.44 1.11 -0.75 4.13 4.95 3df1I1 VAL 28 HB 0.17 0.03 0.14 -0.04 2.12 2.42 3df1I1 VAL 28 HG13 0.07 -0.00 -0.22 -0.04 0.97 0.78 3df1I1 VAL 28 HG23 0.05 -0.04 -0.15 -0.04 0.95 0.76 3df1I1 ILE 29 H -0.08 0.53 0.25 -0.55 8.25 8.40 3df1I1 ILE 29 HA -0.20 0.71 1.03 -0.75 4.18 4.97 3df1I1 ILE 29 HB -0.23 0.03 -0.03 -0.04 1.89 1.61 3df1I1 ILE 29 HG12 -0.07 -0.07 -0.21 -0.04 1.49 1.09 3df1I1 ILE 29 HG13 -0.05 -0.06 -0.48 -0.04 1.21 0.58 3df1I1 ILE 29 HG23 -0.19 -0.02 -0.27 -0.04 0.93 0.40 3df1I1 ILE 29 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.69 3df1I1 ASN 30 H -0.27 0.37 0.32 -0.55 8.53 8.40 3df1I1 ASN 30 HA -0.19 0.06 0.36 -0.75 4.76 4.23 3df1I1 ASN 30 HB2 -0.68 0.06 -0.23 -0.04 2.88 1.98 3df1I1 ASN 30 HB3 -0.34 0.01 0.20 -0.04 2.79 2.63 3df1I1 ASN 30 HD21 -0.13 0.70 0.14 -0.04 7.03 7.70 3df1I1 ASN 30 HD22 -0.40 -0.10 -0.01 -0.04 7.74 7.19 3df1I1 GLN 31 H -0.09 0.06 -0.54 -0.55 8.47 7.36 3df1I1 GLN 31 HA 0.05 -0.02 0.17 -0.75 4.36 3.81 3df1I1 GLN 31 HB2 -0.04 0.34 0.10 -0.04 2.15 2.51 3df1I1 GLN 31 HB3 -0.00 -0.05 0.22 -0.04 2.02 2.15 3df1I1 GLN 31 HG2 0.08 -0.01 -0.03 -0.04 2.40 2.40 3df1I1 GLN 31 HG3 0.04 -0.06 -0.25 -0.04 2.39 2.08 3df1I1 GLN 31 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 3df1I1 GLN 31 HE22 0.06 0.00 -0.05 -0.04 7.69 7.66 3df1I1 ARG 32 H -0.10 0.33 -0.09 -0.55 8.46 8.05 3df1I1 ARG 32 HA -0.02 0.15 0.89 -0.75 4.34 4.61 3df1I1 ARG 32 HB2 -0.19 0.13 0.07 -0.04 1.90 1.86 3df1I1 ARG 32 HB3 0.01 -0.15 0.07 -0.04 1.80 1.69 3df1I1 ARG 32 HG2 -0.04 0.07 -0.08 -0.04 1.67 1.59 3df1I1 ARG 32 HG3 -0.20 0.16 -0.28 -0.04 1.67 1.32 3df1I1 ARG 32 HD2 0.05 0.02 -0.05 -0.04 3.22 3.20 3df1I1 ARG 32 HD3 0.16 -0.03 -0.05 -0.04 3.22 3.26 3df1I1 SER 33 H 0.02 0.11 0.15 -0.55 8.46 8.20 3df1I1 SER 33 HA 0.02 0.14 0.50 -0.75 4.49 4.39 3df1I1 SER 33 HB2 0.02 0.10 0.13 -0.04 3.95 4.16 3df1I1 SER 33 HB3 0.03 -0.00 0.13 -0.04 3.93 4.05 3df1I1 LEU 34 H 0.04 0.07 0.25 -0.55 8.37 8.18 3df1I1 LEU 34 HA 0.05 0.15 0.49 -0.75 4.35 4.29 3df1I1 LEU 34 HB2 0.04 0.05 0.27 -0.04 1.64 1.96 3df1I1 LEU 34 HB3 0.04 -0.14 0.29 -0.04 1.64 1.79 3df1I1 LEU 34 HG 0.06 0.01 -0.10 -0.04 1.64 1.57 3df1I1 LEU 34 HD13 0.07 0.00 -0.02 -0.04 0.93 0.95 3df1I1 LEU 34 HD23 0.03 0.00 0.03 -0.04 0.89 0.92 3df1I1 GLU 35 H 0.05 0.07 0.05 -0.55 8.60 8.22 3df1I1 GLU 35 HA 0.08 0.31 0.23 -0.75 4.29 4.16 3df1I1 GLU 35 HB2 0.04 -0.03 0.07 -0.04 2.09 2.13 3df1I1 GLU 35 HB3 0.04 0.05 -0.08 -0.04 1.99 1.97 3df1I1 GLU 35 HG2 0.03 0.03 0.06 -0.04 2.34 2.42 3df1I1 GLU 35 HG3 0.04 -0.13 0.19 -0.04 2.34 2.40 3df1I1 GLN 36 H 0.06 -0.11 -0.81 -0.55 8.47 7.07 3df1I1 GLN 36 HA 0.06 0.05 0.23 -0.75 4.36 3.95 3df1I1 GLN 36 HB2 0.05 -0.19 0.02 -0.04 2.15 1.99 3df1I1 GLN 36 HB3 0.08 0.07 0.03 -0.04 2.02 2.16 3df1I1 GLN 36 HG2 0.03 -0.04 0.06 -0.04 2.40 2.41 3df1I1 GLN 36 HG3 0.05 0.09 -0.00 -0.04 2.39 2.49 3df1I1 GLN 36 HE21 0.02 0.00 -0.02 -0.04 6.97 6.94 3df1I1 GLN 36 HE22 0.03 0.05 -0.00 -0.04 7.69 7.72 3df1I1 TYR 37 H 0.15 0.39 -0.11 -0.55 8.29 8.17 3df1I1 TYR 37 HA -0.01 0.04 0.42 -0.75 4.56 4.26 3df1I1 TYR 37 HB2 -0.13 0.00 0.06 -0.04 3.06 2.96 3df1I1 TYR 37 HB3 -0.30 -0.00 0.05 -0.04 2.98 2.68 3df1I1 TYR 37 HD2 -0.51 -0.02 -0.06 -0.04 7.15 6.51 3df1I1 TYR 37 HE2 -0.21 -0.02 -0.06 -0.04 6.85 6.52 3df1I1 PHE 38 H 0.19 0.46 -0.12 -0.55 8.34 8.32 3df1I1 PHE 38 HA -0.07 0.11 0.81 -0.75 4.62 4.71 3df1I1 PHE 38 HB2 0.05 0.08 0.06 -0.04 3.15 3.29 3df1I1 PHE 38 HB3 -0.01 -0.15 -0.21 -0.04 3.06 2.66 3df1I1 PHE 38 HD2 -0.12 0.27 -0.12 -0.04 7.28 7.27 3df1I1 PHE 38 HE2 -0.20 -0.02 -0.07 -0.04 7.38 7.05 3df1I1 PHE 38 HZ -0.05 0.03 0.05 -0.04 7.32 7.31 3df1I1 GLY 39 H 0.09 0.31 0.01 -0.55 8.43 8.29 3df1I1 GLY 39 HA2 0.06 0.03 0.85 -0.51 4.01 4.44 3df1I1 GLY 39 HA3 0.06 0.21 0.37 -0.51 4.01 4.15 3df1I1 ARG 40 H 0.02 0.14 0.15 -0.55 8.46 8.22 3df1I1 ARG 40 HA 0.00 0.01 0.32 -0.75 4.34 3.93 3df1I1 ARG 40 HB2 0.01 -0.03 -0.11 -0.04 1.90 1.73 3df1I1 ARG 40 HB3 0.00 0.17 0.09 -0.04 1.80 2.02 3df1I1 ARG 40 HG2 -0.00 -0.00 0.17 -0.04 1.67 1.80 3df1I1 ARG 40 HG3 0.00 -0.02 0.10 -0.04 1.67 1.71 3df1I1 ARG 40 HD2 0.01 0.01 -0.00 -0.04 3.22 3.19 3df1I1 ARG 40 HD3 0.00 0.01 0.03 -0.04 3.22 3.23 3df1I1 GLU 41 H -0.01 0.10 -0.44 -0.55 8.60 7.70 3df1I1 GLU 41 HA -0.04 0.20 0.68 -0.75 4.29 4.38 3df1I1 GLU 41 HB2 -0.09 -0.07 -0.13 -0.04 2.09 1.76 3df1I1 GLU 41 HB3 -0.10 -0.10 0.07 -0.04 1.99 1.81 3df1I1 GLU 41 HG2 -0.05 -0.03 0.01 -0.04 2.34 2.23 3df1I1 GLU 41 HG3 -0.03 0.21 -0.71 -0.04 2.34 1.77 3df1I1 THR 42 H -0.06 0.26 0.11 -0.55 8.28 8.04 3df1I1 THR 42 HA -0.04 0.07 0.35 -0.75 4.39 4.03 3df1I1 THR 42 HB -0.04 0.08 0.11 -0.04 4.32 4.43 3df1I1 THR 42 HG23 -0.09 0.02 -0.00 -0.04 1.22 1.10 3df1I1 ALA 43 H -0.17 0.05 -0.69 -0.55 8.40 7.04 3df1I1 ALA 43 HA -0.24 0.03 0.23 -0.75 4.34 3.60 3df1I1 ALA 43 HB3 -0.74 0.02 -0.05 -0.04 1.41 0.59 3df1I1 ARG 44 H -0.03 0.33 -0.63 -0.55 8.46 7.58 3df1I1 ARG 44 HA 0.08 0.19 0.64 -0.75 4.34 4.50 3df1I1 ARG 44 HB2 0.02 -0.07 0.07 -0.04 1.90 1.87 3df1I1 ARG 44 HB3 0.04 0.02 -0.03 -0.04 1.80 1.79 3df1I1 ARG 44 HG2 0.09 0.32 -0.26 -0.04 1.67 1.79 3df1I1 ARG 44 HG3 0.02 0.07 -0.06 -0.04 1.67 1.66 3df1I1 ARG 44 HD2 0.06 0.05 0.03 -0.04 3.22 3.31 3df1I1 ARG 44 HD3 0.04 -0.30 0.22 -0.04 3.22 3.14 3df1I1 MET 45 H -0.00 0.11 0.03 -0.55 8.47 8.07 3df1I1 MET 45 HA 0.01 0.07 0.30 -0.75 4.52 4.14 3df1I1 MET 45 HB2 0.01 0.07 -0.04 -0.04 2.15 2.14 3df1I1 MET 45 HB3 0.01 0.02 0.08 -0.04 2.03 2.09 3df1I1 MET 45 HG2 -0.02 0.22 0.19 -0.04 2.63 2.98 3df1I1 MET 45 HG3 -0.01 0.02 0.04 -0.04 2.56 2.58 3df1I1 MET 45 HE3 -0.01 0.02 -0.07 -0.04 2.10 2.00 3df1I1 VAL 46 H -0.01 0.37 -0.35 -0.55 8.24 7.70 3df1I1 VAL 46 HA -0.01 0.11 0.43 -0.75 4.13 3.91 3df1I1 VAL 46 HB -0.01 0.06 -0.12 -0.04 2.12 2.00 3df1I1 VAL 46 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.87 3df1I1 VAL 46 HG23 -0.04 0.04 -0.10 -0.04 0.95 0.81 3df1I1 VAL 47 H 0.02 0.26 -0.18 -0.55 8.24 7.79 3df1I1 VAL 47 HA 0.00 0.01 0.34 -0.75 4.13 3.73 3df1I1 VAL 47 HB 0.06 -0.08 0.06 -0.04 2.12 2.12 3df1I1 VAL 47 HG13 0.17 0.02 0.12 -0.04 0.97 1.24 3df1I1 VAL 47 HG23 0.08 0.02 0.02 -0.04 0.95 1.03 3df1I1 ARG 48 H -0.00 0.24 -0.85 -0.55 8.46 7.30 3df1I1 ARG 48 HA -0.01 0.11 0.79 -0.75 4.34 4.46 3df1I1 ARG 48 HB2 0.01 0.07 -0.07 -0.04 1.90 1.87 3df1I1 ARG 48 HB3 0.01 -0.07 -0.01 -0.04 1.80 1.68 3df1I1 ARG 48 HG2 0.02 -0.02 -0.21 -0.04 1.67 1.43 3df1I1 ARG 48 HG3 0.03 0.22 -0.19 -0.04 1.67 1.69 3df1I1 ARG 48 HD2 0.02 -0.00 -0.11 -0.04 3.22 3.08 3df1I1 ARG 48 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.11 3df1I1 GLN 49 H -0.04 0.37 -0.07 -0.55 8.47 8.18 3df1I1 GLN 49 HA 0.01 -0.02 0.39 -0.75 4.36 3.99 3df1I1 GLN 49 HB2 -0.14 0.16 0.21 -0.04 2.15 2.34 3df1I1 GLN 49 HB3 0.01 -0.02 0.01 -0.04 2.02 1.99 3df1I1 GLN 49 HG2 0.04 -0.07 0.04 -0.04 2.40 2.36 3df1I1 GLN 49 HG3 -0.00 0.02 0.28 -0.04 2.39 2.65 3df1I1 GLN 49 HE21 0.08 -0.01 -0.01 -0.04 6.97 6.98 3df1I1 GLN 49 HE22 0.06 -0.04 -0.04 -0.04 7.69 7.64 3df1I1 PRO 50 HA -0.22 0.11 0.39 -0.51 4.44 4.21 3df1I1 PRO 50 HB2 -0.16 0.01 -0.13 -0.04 2.28 1.95 3df1I1 PRO 50 HB3 -0.46 0.06 0.06 -0.04 2.02 1.64 3df1I1 PRO 50 HG2 -0.11 0.00 -0.14 -0.04 2.03 1.74 3df1I1 PRO 50 HG3 -0.17 0.03 0.00 -0.04 2.03 1.85 3df1I1 PRO 50 HD2 -0.12 0.03 -0.51 -0.04 3.68 3.03 3df1I1 PRO 50 HD3 -0.31 0.17 0.06 -0.04 3.65 3.53 3df1I1 LEU 51 H -0.06 0.29 -0.49 -0.55 8.37 7.56 3df1I1 LEU 51 HA -0.01 0.05 0.38 -0.75 4.35 4.02 3df1I1 LEU 51 HB2 -0.01 0.22 0.07 -0.04 1.64 1.89 3df1I1 LEU 51 HB3 0.00 -0.12 -0.02 -0.04 1.64 1.46 3df1I1 LEU 51 HG -0.03 0.05 -0.00 -0.04 1.64 1.61 3df1I1 LEU 51 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.84 3df1I1 LEU 51 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 3df1I1 GLU 52 H 0.01 0.53 -0.50 -0.55 8.60 8.09 3df1I1 GLU 52 HA 0.03 0.00 0.48 -0.75 4.29 4.04 3df1I1 GLU 52 HB2 0.07 0.16 0.09 -0.04 2.09 2.37 3df1I1 GLU 52 HB3 0.04 -0.09 0.15 -0.04 1.99 2.05 3df1I1 GLU 52 HG2 0.02 0.16 0.09 -0.04 2.34 2.57 3df1I1 GLU 52 HG3 0.03 -0.09 -0.01 -0.04 2.34 2.23 3df1I1 LEU 53 H 0.04 0.08 -0.69 -0.55 8.37 7.25 3df1I1 LEU 53 HA 0.05 0.16 0.81 -0.75 4.35 4.62 3df1I1 LEU 53 HB2 0.10 0.12 -0.02 -0.04 1.64 1.80 3df1I1 LEU 53 HB3 0.08 -0.06 0.05 -0.04 1.64 1.67 3df1I1 LEU 53 HG 0.17 -0.01 -0.10 -0.04 1.64 1.66 3df1I1 LEU 53 HD13 0.07 0.09 -0.05 -0.04 0.93 0.99 3df1I1 LEU 53 HD23 0.20 -0.10 -0.25 -0.04 0.89 0.70 3df1I1 VAL 54 H 0.03 -0.05 -0.00 -0.55 8.24 7.67 3df1I1 VAL 54 HA 0.05 0.19 0.93 -0.75 4.13 4.55 3df1I1 VAL 54 HB 0.06 0.02 0.07 -0.04 2.12 2.23 3df1I1 VAL 54 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 3df1I1 VAL 54 HG23 0.01 0.06 -0.07 -0.04 0.95 0.91 3df1I1 ASP 55 H 0.03 0.27 0.12 -0.55 8.40 8.27 3df1I1 ASP 55 HA 0.02 0.03 0.44 -0.75 4.63 4.36 3df1I1 ASP 55 HB2 0.03 0.22 0.12 -0.04 2.71 3.04 3df1I1 ASP 55 HB3 0.02 -0.05 0.06 -0.04 2.70 2.69 3df1I1 MET 56 H 0.01 0.17 0.17 -0.55 8.47 8.27 3df1I1 MET 56 HA -0.00 0.05 0.70 -0.75 4.52 4.51 3df1I1 MET 56 HB2 0.00 0.23 0.36 -0.04 2.15 2.70 3df1I1 MET 56 HB3 -0.00 0.10 -0.15 -0.04 2.03 1.94 3df1I1 MET 56 HG2 0.01 -0.00 -0.05 -0.04 2.63 2.55 3df1I1 MET 56 HG3 0.01 -0.04 -0.07 -0.04 2.56 2.42 3df1I1 MET 56 HE3 0.01 0.08 -0.07 -0.04 2.10 2.08 3df1I1 VAL 57 H 0.01 0.26 0.35 -0.55 8.24 8.31 3df1I1 VAL 57 HA 0.01 0.17 0.47 -0.75 4.13 4.03 3df1I1 VAL 57 HB 0.01 0.24 0.25 -0.04 2.12 2.59 3df1I1 VAL 57 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 3df1I1 VAL 57 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 3df1I1 GLU 58 H 0.01 0.87 -0.33 -0.55 8.60 8.60 3df1I1 GLU 58 HA 0.01 0.07 0.72 -0.75 4.29 4.33 3df1I1 GLU 58 HB2 0.01 -0.01 0.18 -0.04 2.09 2.22 3df1I1 GLU 58 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.89 3df1I1 GLU 58 HG2 0.01 0.07 -0.10 -0.04 2.34 2.28 3df1I1 GLU 58 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 3df1I1 LYS 59 H 0.00 0.13 -0.23 -0.55 8.42 7.77 3df1I1 LYS 59 HA 0.01 0.16 0.85 -0.75 4.32 4.59 3df1I1 LYS 59 HB2 -0.00 0.10 -0.09 -0.04 1.87 1.83 3df1I1 LYS 59 HB3 0.02 0.06 -0.02 -0.04 1.79 1.81 3df1I1 LYS 59 HG2 0.01 -0.10 -0.34 -0.04 1.46 1.00 3df1I1 LYS 59 HG3 0.02 -0.00 -0.31 -0.04 1.46 1.13 3df1I1 LYS 59 HD2 0.02 0.31 -0.27 -0.04 1.69 1.72 3df1I1 LYS 59 HD3 0.02 -0.07 -0.14 -0.04 1.68 1.44 3df1I1 LYS 59 HE2 0.04 -0.07 -0.02 -0.04 2.99 2.91 3df1I1 LYS 59 HE3 0.05 0.11 -0.02 -0.04 2.99 3.09 3df1I1 LEU 60 H -0.01 0.08 0.19 -0.55 8.37 8.08 3df1I1 LEU 60 HA -0.03 -0.37 0.21 -0.75 4.35 3.40 3df1I1 LEU 60 HB2 -0.08 0.06 -0.19 -0.04 1.64 1.40 3df1I1 LEU 60 HB3 -0.12 0.25 -0.26 -0.04 1.64 1.46 3df1I1 LEU 60 HG -0.03 -0.07 -0.43 -0.04 1.64 1.07 3df1I1 LEU 60 HD13 -0.16 0.00 -0.21 -0.04 0.93 0.52 3df1I1 LEU 60 HD23 -0.04 -0.04 -0.03 -0.04 0.89 0.74 3df1I1 ASP 61 H -0.01 0.74 0.41 -0.55 8.40 8.99 3df1I1 ASP 61 HA 0.01 0.17 1.04 -0.75 4.63 5.10 3df1I1 ASP 61 HB2 0.02 0.09 0.26 -0.04 2.71 3.04 3df1I1 ASP 61 HB3 0.01 -0.37 0.26 -0.04 2.70 2.56 3df1I1 LEU 62 H 0.05 0.36 0.31 -0.55 8.37 8.54 3df1I1 LEU 62 HA 0.12 0.63 1.11 -0.75 4.35 5.46 3df1I1 LEU 62 HB2 0.06 -0.05 -0.03 -0.04 1.64 1.57 3df1I1 LEU 62 HB3 0.09 -0.25 -0.18 -0.04 1.64 1.26 3df1I1 LEU 62 HG 0.02 -0.01 -0.15 -0.04 1.64 1.46 3df1I1 LEU 62 HD13 0.04 -0.03 -0.50 -0.04 0.93 0.39 3df1I1 LEU 62 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 3df1I1 TYR 63 H 0.33 0.22 0.22 -0.55 8.29 8.51 3df1I1 TYR 63 HA 0.07 0.25 1.02 -0.75 4.56 5.14 3df1I1 TYR 63 HB2 0.03 -0.00 -0.02 -0.04 3.06 3.03 3df1I1 TYR 63 HB3 0.19 0.02 0.23 -0.04 2.98 3.38 3df1I1 TYR 63 HD2 0.04 0.02 0.06 -0.04 7.15 7.22 3df1I1 TYR 63 HE2 0.03 -0.05 -0.04 -0.04 6.85 6.74 3df1I1 ILE 64 H -0.02 0.17 0.03 -0.55 8.25 7.89 3df1I1 ILE 64 HA -0.11 0.47 0.49 -0.75 4.18 4.27 3df1I1 ILE 64 HB -0.09 -0.02 -0.03 -0.04 1.89 1.70 3df1I1 ILE 64 HG12 -0.04 0.06 -0.04 -0.04 1.49 1.43 3df1I1 ILE 64 HG13 -0.03 -0.19 -0.01 -0.04 1.21 0.94 3df1I1 ILE 64 HG23 -0.09 -0.03 -0.10 -0.04 0.93 0.67 3df1I1 ILE 64 HD13 0.01 0.03 -0.14 -0.04 0.88 0.74 3df1I1 THR 65 H -0.14 -0.02 0.01 -0.55 8.28 7.59 3df1I1 THR 65 HA -0.22 -0.19 0.78 -0.75 4.39 4.00 3df1I1 THR 65 HB -0.10 0.05 0.22 -0.04 4.32 4.46 3df1I1 THR 65 HG23 -0.11 -0.01 0.08 -0.04 1.22 1.14 3df1I1 VAL 66 H -0.12 0.03 0.05 -0.55 8.24 7.65 3df1I1 VAL 66 HA -0.03 0.28 0.78 -0.75 4.13 4.41 3df1I1 VAL 66 HB -0.02 -0.15 0.11 -0.04 2.12 2.02 3df1I1 VAL 66 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.79 3df1I1 VAL 66 HG23 0.04 0.04 -0.39 -0.04 0.95 0.59 3df1I1 LYS 67 H 0.01 0.87 0.43 -0.55 8.42 9.17 3df1I1 LYS 67 HA 0.02 0.09 0.72 -0.75 4.32 4.39 3df1I1 LYS 67 HB2 -0.00 0.03 0.06 -0.04 1.87 1.92 3df1I1 LYS 67 HB3 0.01 -0.08 0.11 -0.04 1.79 1.78 3df1I1 LYS 67 HG2 -0.02 -0.06 0.04 -0.04 1.46 1.38 3df1I1 LYS 67 HG3 -0.04 0.27 -0.43 -0.04 1.46 1.21 3df1I1 LYS 67 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.53 3df1I1 LYS 67 HD3 -0.02 0.10 -0.07 -0.04 1.68 1.65 3df1I1 LYS 67 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 3df1I1 LYS 67 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 3df1I1 GLY 68 H 0.03 0.07 0.16 -0.55 8.43 8.15 3df1I1 GLY 68 HA2 0.02 -0.05 0.47 -0.51 4.01 3.95 3df1I1 GLY 68 HA3 0.02 0.25 0.75 -0.51 4.01 4.52 3df1I1 GLY 69 H 0.02 0.05 0.13 -0.55 8.43 8.09 3df1I1 GLY 69 HA2 0.02 -0.00 0.31 -0.51 4.01 3.83 3df1I1 GLY 69 HA3 0.03 0.10 0.29 -0.51 4.01 3.93 3df1I1 GLY 70 H 0.02 0.02 0.12 -0.55 8.43 8.04 3df1I1 GLY 70 HA2 0.04 0.33 0.86 -0.51 4.01 4.73 3df1I1 GLY 70 HA3 0.01 -0.05 0.37 -0.51 4.01 3.83 3df1I1 ILE 71 H -0.01 0.18 0.15 -0.55 8.25 8.03 3df1I1 ILE 71 HA 0.08 0.20 0.46 -0.75 4.18 4.17 3df1I1 ILE 71 HB -0.10 -0.14 0.24 -0.04 1.89 1.84 3df1I1 ILE 71 HG12 -0.08 0.08 0.08 -0.04 1.49 1.53 3df1I1 ILE 71 HG13 -0.02 0.10 0.06 -0.04 1.21 1.31 3df1I1 ILE 71 HG23 -0.40 0.03 -0.06 -0.04 0.93 0.45 3df1I1 ILE 71 HD13 -0.02 -0.02 0.12 -0.04 0.88 0.92 3df1I1 SER 72 H -0.09 0.17 0.09 -0.55 8.46 8.08 3df1I1 SER 72 HA -0.13 0.04 0.31 -0.75 4.49 3.96 3df1I1 SER 72 HB2 -0.05 0.08 0.04 -0.04 3.95 3.98 3df1I1 SER 72 HB3 -0.08 0.01 0.11 -0.04 3.93 3.94 3df1I1 GLY 73 H -0.00 -0.11 -0.89 -0.55 8.43 6.88 3df1I1 GLY 73 HA2 0.00 0.11 0.39 -0.51 4.01 4.00 3df1I1 GLY 73 HA3 0.02 -0.06 0.23 -0.51 4.01 3.69 3df1I1 GLN 74 H 0.11 0.60 -0.02 -0.55 8.47 8.61 3df1I1 GLN 74 HA 0.11 0.07 0.35 -0.75 4.36 4.13 3df1I1 GLN 74 HB2 0.47 0.02 0.23 -0.04 2.15 2.83 3df1I1 GLN 74 HB3 0.27 -0.10 -0.08 -0.04 2.02 2.07 3df1I1 GLN 74 HG2 0.12 -0.02 -0.19 -0.04 2.40 2.26 3df1I1 GLN 74 HG3 0.13 0.21 -0.05 -0.04 2.39 2.64 3df1I1 GLN 74 HE21 0.16 -0.03 -0.12 -0.04 6.97 6.94 3df1I1 GLN 74 HE22 0.26 -0.02 -0.17 -0.04 7.69 7.71 3df1I1 ALA 75 H 0.18 0.53 0.03 -0.55 8.40 8.60 3df1I1 ALA 75 HA 0.32 0.03 0.35 -0.75 4.34 4.28 3df1I1 ALA 75 HB3 -0.24 -0.01 0.03 -0.04 1.41 1.15 3df1I1 GLY 76 H 0.00 0.43 -0.33 -0.55 8.43 7.99 3df1I1 GLY 76 HA2 0.00 -0.00 0.32 -0.51 4.01 3.82 3df1I1 GLY 76 HA3 -0.00 0.11 0.26 -0.51 4.01 3.86 3df1I1 ALA 77 H 0.04 0.41 -0.44 -0.55 8.40 7.87 3df1I1 ALA 77 HA 0.00 -0.01 0.41 -0.75 4.34 3.98 3df1I1 ALA 77 HB3 0.02 0.02 0.06 -0.04 1.41 1.48 3df1I1 ILE 78 H 0.07 0.82 0.00 -0.55 8.25 8.58 3df1I1 ILE 78 HA -0.00 -0.03 0.38 -0.75 4.18 3.77 3df1I1 ILE 78 HB 0.09 0.13 0.14 -0.04 1.89 2.21 3df1I1 ILE 78 HG12 0.01 -0.16 0.01 -0.04 1.49 1.31 3df1I1 ILE 78 HG13 0.10 0.37 -0.05 -0.04 1.21 1.59 3df1I1 ILE 78 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 3df1I1 ILE 78 HD13 0.10 -0.02 -0.13 -0.04 0.88 0.79 3df1I1 ARG 79 H 0.02 0.56 -0.18 -0.55 8.46 8.31 3df1I1 ARG 79 HA -0.06 0.01 0.31 -0.75 4.34 3.84 3df1I1 ARG 79 HB2 -0.02 -0.02 -0.09 -0.04 1.90 1.73 3df1I1 ARG 79 HB3 -0.02 0.13 -0.05 -0.04 1.80 1.82 3df1I1 ARG 79 HG2 -0.25 -0.12 0.07 -0.04 1.67 1.33 3df1I1 ARG 79 HG3 -0.13 0.38 0.09 -0.04 1.67 1.96 3df1I1 ARG 79 HD2 -0.26 -0.03 0.02 -0.04 3.22 2.91 3df1I1 ARG 79 HD3 -0.05 -0.08 -0.01 -0.04 3.22 3.04 3df1I1 HIS 80 H 0.09 0.28 -0.73 -0.55 8.41 7.51 3df1I1 HIS 80 HA -0.05 0.16 0.40 -0.75 4.63 4.38 3df1I1 HIS 80 HB2 -0.02 0.13 0.19 -0.04 3.26 3.52 3df1I1 HIS 80 HB3 -0.04 -0.16 0.31 -0.04 3.20 3.27 3df1I1 HIS 80 HD2 0.01 0.21 0.05 -0.04 6.97 7.19 3df1I1 HIS 80 HE1 -0.00 -0.05 -0.02 -0.04 7.75 7.64 3df1I1 GLY 81 H 0.01 0.40 -0.01 -0.55 8.43 8.28 3df1I1 GLY 81 HA2 -0.20 -0.14 0.11 -0.51 4.01 3.27 3df1I1 GLY 81 HA3 -0.17 0.25 -0.43 -0.51 4.01 3.14 3df1I1 ILE 82 H -0.09 0.65 -0.37 -0.55 8.25 7.89 3df1I1 ILE 82 HA -0.09 -0.09 0.24 -0.75 4.18 3.49 3df1I1 ILE 82 HB -0.10 0.12 0.07 -0.04 1.89 1.94 3df1I1 ILE 82 HG12 -0.05 -0.17 -0.06 -0.04 1.49 1.17 3df1I1 ILE 82 HG13 -0.06 0.31 -0.04 -0.04 1.21 1.37 3df1I1 ILE 82 HG23 -0.06 0.01 -0.21 -0.04 0.93 0.62 3df1I1 ILE 82 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.71 3df1I1 THR 83 H -0.15 0.66 -0.03 -0.55 8.28 8.21 3df1I1 THR 83 HA -0.11 -0.00 0.31 -0.75 4.39 3.83 3df1I1 THR 83 HB -0.35 0.01 0.11 -0.04 4.32 4.05 3df1I1 THR 83 HG23 -0.12 0.05 -0.06 -0.04 1.22 1.05 3df1I1 ARG 84 H -0.19 0.71 -0.38 -0.55 8.46 8.05 3df1I1 ARG 84 HA -0.13 0.02 0.43 -0.75 4.34 3.91 3df1I1 ARG 84 HB2 -0.24 -0.06 0.12 -0.04 1.90 1.68 3df1I1 ARG 84 HB3 -0.18 -0.07 -0.01 -0.04 1.80 1.50 3df1I1 ARG 84 HG2 -0.41 0.00 -0.07 -0.04 1.67 1.15 3df1I1 ARG 84 HG3 -0.86 -0.05 -0.28 -0.04 1.67 0.44 3df1I1 ARG 84 HD2 -0.19 -0.03 0.00 -0.04 3.22 2.97 3df1I1 ARG 84 HD3 -0.48 0.15 0.00 -0.04 3.22 2.85 3df1I1 ALA 85 H -0.15 0.71 0.14 -0.55 8.40 8.55 3df1I1 ALA 85 HA -0.07 0.03 0.41 -0.75 4.34 3.95 3df1I1 ALA 85 HB3 -0.09 -0.00 -0.09 -0.04 1.41 1.18 3df1I1 LEU 86 H -0.08 0.36 -0.81 -0.55 8.37 7.29 3df1I1 LEU 86 HA -0.06 -0.04 0.25 -0.75 4.35 3.76 3df1I1 LEU 86 HB2 -0.06 0.23 0.10 -0.04 1.64 1.87 3df1I1 LEU 86 HB3 -0.03 0.07 -0.10 -0.04 1.64 1.54 3df1I1 LEU 86 HG 0.01 -0.03 -0.04 -0.04 1.64 1.54 3df1I1 LEU 86 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 3df1I1 LEU 86 HD23 -0.02 -0.02 -0.17 -0.04 0.89 0.63 3df1I1 MET 87 H -0.07 0.53 -0.60 -0.55 8.47 7.78 3df1I1 MET 87 HA -0.04 0.36 0.46 -0.75 4.52 4.54 3df1I1 MET 87 HB2 -0.03 -0.13 0.10 -0.04 2.15 2.06 3df1I1 MET 87 HB3 -0.04 0.23 0.13 -0.04 2.03 2.31 3df1I1 MET 87 HG2 -0.04 -0.09 -0.24 -0.04 2.63 2.23 3df1I1 MET 87 HG3 -0.03 -0.06 -0.03 -0.04 2.56 2.40 3df1I1 MET 87 HE3 -0.01 -0.02 -0.14 -0.04 2.10 1.89 3df1I1 GLU 88 H -0.15 0.86 -0.25 -0.55 8.60 8.51 3df1I1 GLU 88 HA -0.10 0.00 0.39 -0.75 4.29 3.82 3df1I1 GLU 88 HB2 -0.56 0.08 0.06 -0.04 2.09 1.63 3df1I1 GLU 88 HB3 -0.24 0.02 0.01 -0.04 1.99 1.75 3df1I1 GLU 88 HG2 0.02 -0.06 0.06 -0.04 2.34 2.32 3df1I1 GLU 88 HG3 -0.05 0.03 0.18 -0.04 2.34 2.46 3df1I1 TYR 89 H -0.25 0.28 -0.35 -0.55 8.29 7.42 3df1I1 TYR 89 HA -0.28 0.15 0.57 -0.75 4.56 4.24 3df1I1 TYR 89 HB2 -0.39 -0.05 -0.01 -0.04 3.06 2.57 3df1I1 TYR 89 HB3 -0.15 0.10 0.00 -0.04 2.98 2.90 3df1I1 TYR 89 HD2 0.14 0.05 -0.01 -0.04 7.15 7.29 3df1I1 TYR 89 HE2 0.09 0.01 0.03 -0.04 6.85 6.94 3df1I1 ASP 90 H -0.09 0.20 -0.68 -0.55 8.40 7.28 3df1I1 ASP 90 HA -0.11 0.02 0.43 -0.75 4.63 4.21 3df1I1 ASP 90 HB2 -0.13 0.32 -0.01 -0.04 2.71 2.85 3df1I1 ASP 90 HB3 -0.02 0.01 0.02 -0.04 2.70 2.67 3df1I1 GLU 91 H -0.05 0.19 0.13 -0.55 8.60 8.32 3df1I1 GLU 91 HA -0.03 0.16 0.68 -0.75 4.29 4.34 3df1I1 GLU 91 HB2 -0.03 0.01 0.15 -0.04 2.09 2.18 3df1I1 GLU 91 HB3 -0.02 -0.04 0.15 -0.04 1.99 2.04 3df1I1 GLU 91 HG2 -0.03 0.22 0.01 -0.04 2.34 2.50 3df1I1 GLU 91 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 3df1I1 SER 92 H -0.03 0.08 -0.42 -0.55 8.46 7.55 3df1I1 SER 92 HA -0.01 0.19 0.81 -0.75 4.49 4.72 3df1I1 SER 92 HB2 -0.02 0.04 0.05 -0.04 3.95 3.98 3df1I1 SER 92 HB3 -0.01 0.02 -0.00 -0.04 3.93 3.90 3df1I1 LEU 93 H -0.01 0.25 -0.10 -0.55 8.37 7.97 3df1I1 LEU 93 HA 0.01 0.06 0.36 -0.75 4.35 4.03 3df1I1 LEU 93 HB2 0.04 0.00 0.01 -0.04 1.64 1.65 3df1I1 LEU 93 HB3 0.02 0.06 0.05 -0.04 1.64 1.73 3df1I1 LEU 93 HG -0.00 -0.03 0.08 -0.04 1.64 1.64 3df1I1 LEU 93 HD13 0.00 -0.04 -0.25 -0.04 0.93 0.60 3df1I1 LEU 93 HD23 0.04 0.06 -0.06 -0.04 0.89 0.88 3df1I1 ARG 94 H 0.00 0.14 -0.86 -0.55 8.46 7.19 3df1I1 ARG 94 HA 0.02 0.07 0.32 -0.75 4.34 4.00 3df1I1 ARG 94 HB2 -0.00 0.16 0.04 -0.04 1.90 2.05 3df1I1 ARG 94 HB3 0.00 -0.02 -0.04 -0.04 1.80 1.71 3df1I1 ARG 94 HG2 -0.01 0.05 0.03 -0.04 1.67 1.70 3df1I1 ARG 94 HG3 -0.00 0.03 0.04 -0.04 1.67 1.70 3df1I1 ARG 94 HD2 -0.00 0.02 0.02 -0.04 3.22 3.21 3df1I1 ARG 94 HD3 0.01 -0.11 0.01 -0.04 3.22 3.09 3df1I1 SER 95 H 0.00 0.29 -0.07 -0.55 8.46 8.14 3df1I1 SER 95 HA -0.01 0.00 0.34 -0.75 4.49 4.07 3df1I1 SER 95 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 3df1I1 SER 95 HB3 -0.00 0.09 0.11 -0.04 3.93 4.09 3df1I1 GLU 96 H 0.01 0.16 -0.38 -0.55 8.60 7.84 3df1I1 GLU 96 HA -0.02 0.04 0.40 -0.75 4.29 3.95 3df1I1 GLU 96 HB2 0.04 0.11 -0.03 -0.04 2.09 2.17 3df1I1 GLU 96 HB3 0.01 -0.00 0.05 -0.04 1.99 2.01 3df1I1 GLU 96 HG2 0.01 -0.04 0.05 -0.04 2.34 2.33 3df1I1 GLU 96 HG3 0.02 0.03 0.01 -0.04 2.34 2.35 3df1I1 LEU 97 H 0.04 0.60 -0.07 -0.55 8.37 8.41 3df1I1 LEU 97 HA 0.28 0.09 0.41 -0.75 4.35 4.38 3df1I1 LEU 97 HB2 0.10 -0.01 0.21 -0.04 1.64 1.90 3df1I1 LEU 97 HB3 0.30 -0.10 -0.05 -0.04 1.64 1.74 3df1I1 LEU 97 HG 0.09 0.31 -0.09 -0.04 1.64 1.92 3df1I1 LEU 97 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.79 3df1I1 LEU 97 HD23 0.20 -0.02 -0.06 -0.04 0.89 0.98 3df1I1 ARG 98 H 0.02 0.77 0.12 -0.55 8.46 8.81 3df1I1 ARG 98 HA 0.00 -0.40 0.48 -0.75 4.34 3.67 3df1I1 ARG 98 HB2 0.02 -0.03 0.10 -0.04 1.90 1.95 3df1I1 ARG 98 HB3 -0.01 0.13 0.05 -0.04 1.80 1.93 3df1I1 ARG 98 HG2 -0.02 0.06 -0.16 -0.04 1.67 1.51 3df1I1 ARG 98 HG3 0.01 -0.13 0.05 -0.04 1.67 1.56 3df1I1 ARG 98 HD2 -0.00 0.03 -0.05 -0.04 3.22 3.16 3df1I1 ARG 98 HD3 -0.00 0.02 -0.05 -0.04 3.22 3.15 3df1I1 LYS 99 H -0.07 0.53 -0.33 -0.55 8.42 8.00 3df1I1 LYS 99 HA -0.07 -0.06 0.35 -0.75 4.32 3.78 3df1I1 LYS 99 HB2 -0.05 0.14 0.17 -0.04 1.87 2.08 3df1I1 LYS 99 HB3 -0.09 0.17 0.08 -0.04 1.79 1.90 3df1I1 LYS 99 HG2 -0.08 0.00 -0.07 -0.04 1.46 1.27 3df1I1 LYS 99 HG3 -0.05 -0.08 0.07 -0.04 1.46 1.37 3df1I1 LYS 99 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.54 3df1I1 LYS 99 HD3 -0.05 0.05 -0.02 -0.04 1.68 1.63 3df1I1 LYS 99 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 3df1I1 LYS 99 HE3 -0.03 -0.04 -0.00 -0.04 2.99 2.88 3df1I1 ALA 100 H -0.37 0.40 -0.83 -0.55 8.40 7.05 3df1I1 ALA 100 HA -0.25 0.12 0.84 -0.75 4.34 4.30 3df1I1 ALA 100 HB3 -0.67 0.00 0.05 -0.04 1.41 0.76 3df1I1 GLY 101 H -0.17 0.54 -0.15 -0.55 8.43 8.11 3df1I1 GLY 101 HA2 -0.02 -0.10 0.36 -0.51 4.01 3.74 3df1I1 GLY 101 HA3 -0.03 -0.01 0.34 -0.51 4.01 3.81 3df1I1 PHE 102 H 0.08 -0.12 0.01 -0.55 8.34 7.76 3df1I1 PHE 102 HA 0.05 0.26 0.88 -0.75 4.62 5.05 3df1I1 PHE 102 HB2 0.00 -0.15 -0.39 -0.04 3.15 2.58 3df1I1 PHE 102 HB3 -0.00 -0.03 -0.16 -0.04 3.06 2.82 3df1I1 PHE 102 HD2 0.01 0.08 -0.04 -0.04 7.28 7.29 3df1I1 PHE 102 HE2 0.01 -0.04 -0.06 -0.04 7.38 7.25 3df1I1 PHE 102 HZ 0.01 -0.05 -0.12 -0.04 7.32 7.12 3df1I1 VAL 103 H 0.15 0.00 -0.01 -0.55 8.24 7.82 3df1I1 VAL 103 HA 0.01 0.11 0.31 -0.75 4.13 3.81 3df1I1 VAL 103 HB 0.03 0.03 0.04 -0.04 2.12 2.17 3df1I1 VAL 103 HG13 0.05 0.00 0.02 -0.04 0.97 1.00 3df1I1 VAL 103 HG23 0.05 -0.02 -0.09 -0.04 0.95 0.84 3df1I1 THR 104 H 0.12 -0.08 -0.32 -0.55 8.28 7.45 3df1I1 THR 104 HA 0.09 0.03 0.34 -0.75 4.39 4.09 3df1I1 THR 104 HB 0.04 0.00 -0.05 -0.04 4.32 4.27 3df1I1 THR 104 HG23 0.04 -0.02 -0.00 -0.04 1.22 1.19 3df1I1 ARG 105 H 0.04 0.13 0.11 -0.55 8.46 8.19 3df1I1 ARG 105 HA -0.29 0.21 0.84 -0.75 4.34 4.34 3df1I1 ARG 105 HB2 0.03 0.06 0.05 -0.04 1.90 2.00 3df1I1 ARG 105 HB3 -0.03 -0.07 0.16 -0.04 1.80 1.82 3df1I1 ARG 105 HG2 -0.62 0.04 0.10 -0.04 1.67 1.15 3df1I1 ARG 105 HG3 -0.09 -0.05 0.04 -0.04 1.67 1.53 3df1I1 ARG 105 HD2 -0.08 -0.12 -0.34 -0.04 3.22 2.65 3df1I1 ARG 105 HD3 -0.16 0.04 -0.13 -0.04 3.22 2.92 3df1I1 ASP 106 H -0.10 0.25 0.01 -0.55 8.40 8.02 3df1I1 ASP 106 HA -0.02 0.03 0.35 -0.75 4.63 4.23 3df1I1 ASP 106 HB2 -0.03 0.08 0.11 -0.04 2.71 2.82 3df1I1 ASP 106 HB3 -0.04 -0.04 0.18 -0.04 2.70 2.76 3df1I1 ALA 107 H -0.02 0.23 0.31 -0.55 8.40 8.37 3df1I1 ALA 107 HA -0.03 0.04 0.48 -0.75 4.34 4.09 3df1I1 ALA 107 HB3 -0.01 0.01 0.19 -0.04 1.41 1.55 3df1I1 ARG 108 H -0.02 0.52 0.29 -0.55 8.46 8.70 3df1I1 ARG 108 HA -0.01 0.18 0.86 -0.75 4.34 4.61 3df1I1 ARG 108 HB2 -0.01 -0.01 -0.04 -0.04 1.90 1.80 3df1I1 ARG 108 HB3 -0.01 0.01 -0.00 -0.04 1.80 1.75 3df1I1 ARG 108 HG2 -0.01 0.17 -0.21 -0.04 1.67 1.57 3df1I1 ARG 108 HG3 -0.01 -0.09 -0.43 -0.04 1.67 1.10 3df1I1 ARG 108 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.13 3df1I1 ARG 108 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.11 3df1I1 GLN 109 H -0.01 0.37 0.18 -0.55 8.47 8.47 3df1I1 GLN 109 HA -0.01 0.04 0.52 -0.75 4.36 4.16 3df1I1 GLN 109 HB2 -0.01 -0.01 -0.37 -0.04 2.15 1.73 3df1I1 GLN 109 HB3 -0.00 0.15 -0.01 -0.04 2.02 2.11 3df1I1 GLN 109 HG2 -0.01 -0.03 0.25 -0.04 2.40 2.57 3df1I1 GLN 109 HG3 -0.00 -0.01 0.05 -0.04 2.39 2.39 3df1I1 GLN 109 HE21 0.00 0.05 0.01 -0.04 6.97 7.00 3df1I1 GLN 109 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.63 3df1I1 VAL 110 H -0.00 0.06 0.11 -0.55 8.24 7.86 3df1I1 VAL 110 HA -0.00 0.04 0.36 -0.75 4.13 3.78 3df1I1 VAL 110 HB 0.00 -0.01 0.02 -0.04 2.12 2.08 3df1I1 VAL 110 HG13 0.00 0.02 -0.16 -0.04 0.97 0.79 3df1I1 VAL 110 HG23 -0.00 -0.00 0.05 -0.04 0.95 0.96 3df1I1 GLU 111 H -0.00 0.12 0.12 -0.55 8.60 8.29 3df1I1 GLU 111 HA -0.00 0.15 0.78 -0.75 4.29 4.47 3df1I1 GLU 111 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 3df1I1 GLU 111 HB3 0.00 -0.04 0.10 -0.04 1.99 2.01 3df1I1 GLU 111 HG2 0.00 0.05 -0.04 -0.04 2.34 2.31 3df1I1 GLU 111 HG3 0.00 0.11 -0.22 -0.04 2.34 2.18 3df1I1 ARG 112 H 0.00 0.18 0.10 -0.55 8.46 8.19 3df1I1 ARG 112 HA 0.00 -0.03 0.31 -0.75 4.34 3.87 3df1I1 ARG 112 HB2 0.00 0.06 -0.04 -0.04 1.90 1.88 3df1I1 ARG 112 HB3 0.00 0.01 0.09 -0.04 1.80 1.86 3df1I1 ARG 112 HG2 0.00 0.02 0.08 -0.04 1.67 1.73 3df1I1 ARG 112 HG3 0.00 -0.04 0.12 -0.04 1.67 1.71 3df1I1 ARG 112 HD2 0.00 0.01 -0.01 -0.04 3.22 3.17 3df1I1 ARG 112 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 3df1I1 LYS 113 H 0.00 0.07 0.19 -0.55 8.42 8.13 3df1I1 LYS 113 HA 0.00 -0.09 0.43 -0.75 4.32 3.91 3df1I1 LYS 113 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 3df1I1 LYS 113 HB3 0.00 -0.02 0.14 -0.04 1.79 1.87 3df1I1 LYS 113 HG2 0.00 0.14 -0.34 -0.04 1.46 1.22 3df1I1 LYS 113 HG3 0.00 -0.27 -0.11 -0.04 1.46 1.04 3df1I1 LYS 113 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 3df1I1 LYS 113 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.57 3df1I1 LYS 113 HE2 0.00 0.06 -0.07 -0.04 2.99 2.95 3df1I1 LYS 113 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.91 3df1I1 LYS 114 H 0.00 -0.01 0.24 -0.55 8.42 8.10 3df1I1 LYS 114 HA 0.00 0.13 0.62 -0.75 4.32 4.32 3df1I1 LYS 114 HB2 0.00 -0.07 -0.01 -0.04 1.87 1.75 3df1I1 LYS 114 HB3 0.00 0.04 0.07 -0.04 1.79 1.86 3df1I1 LYS 114 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 3df1I1 LYS 114 HG3 0.00 0.05 -0.01 -0.04 1.46 1.46 3df1I1 LYS 114 HD2 0.00 0.01 0.20 -0.04 1.69 1.86 3df1I1 LYS 114 HD3 0.00 -0.04 0.01 -0.04 1.68 1.62 3df1I1 LYS 114 HE2 0.00 0.09 0.09 -0.04 2.99 3.13 3df1I1 LYS 114 HE3 0.00 -0.06 0.04 -0.04 2.99 2.93 3df1I1 VAL 115 H 0.00 0.13 0.16 -0.55 8.24 7.98 3df1I1 VAL 115 HA 0.00 0.09 0.51 -0.75 4.13 3.99 3df1I1 VAL 115 HB 0.00 0.03 0.11 -0.04 2.12 2.22 3df1I1 VAL 115 HG13 0.00 0.00 0.10 -0.04 0.97 1.03 3df1I1 VAL 115 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 3df1I1 GLY 116 H 0.00 0.19 0.14 -0.55 8.43 8.22 3df1I1 GLY 116 HA2 0.01 -0.00 0.35 -0.51 4.01 3.85 3df1I1 GLY 116 HA3 0.00 0.18 0.74 -0.51 4.01 4.43 3df1I1 LEU 117 H 0.01 0.30 -0.42 -0.55 8.37 7.71 3df1I1 LEU 117 HA 0.02 0.25 0.78 -0.75 4.35 4.65 3df1I1 LEU 117 HB2 0.01 -0.02 -0.12 -0.04 1.64 1.47 3df1I1 LEU 117 HB3 0.01 -0.19 -0.26 -0.04 1.64 1.16 3df1I1 LEU 117 HG 0.01 0.05 -0.33 -0.04 1.64 1.33 3df1I1 LEU 117 HD13 0.01 -0.03 -0.38 -0.04 0.93 0.48 3df1I1 LEU 117 HD23 0.02 0.06 -0.33 -0.04 0.89 0.59 3df1I1 ARG 118 H 0.01 0.65 0.23 -0.55 8.46 8.80 3df1I1 ARG 118 HA 0.01 0.18 0.70 -0.75 4.34 4.48 3df1I1 ARG 118 HB2 0.01 0.04 0.06 -0.04 1.90 1.97 3df1I1 ARG 118 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 3df1I1 ARG 118 HG2 0.01 -0.00 0.16 -0.04 1.67 1.79 3df1I1 ARG 118 HG3 0.01 0.02 0.05 -0.04 1.67 1.70 3df1I1 ARG 118 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.09 3df1I1 ARG 118 HD3 0.00 -0.00 0.00 -0.04 3.22 3.19 3df1I1 LYS 119 H 0.01 0.01 -0.10 -0.55 8.42 7.78 3df1I1 LYS 119 HA 0.00 0.23 0.57 -0.75 4.32 4.37 3df1I1 LYS 119 HB2 0.00 0.14 -0.20 -0.04 1.87 1.77 3df1I1 LYS 119 HB3 0.00 -0.17 0.16 -0.04 1.79 1.74 3df1I1 LYS 119 HG2 0.00 -0.01 0.12 -0.04 1.46 1.53 3df1I1 LYS 119 HG3 0.00 0.08 0.10 -0.04 1.46 1.60 3df1I1 LYS 119 HD2 0.00 -0.05 0.06 -0.04 1.69 1.65 3df1I1 LYS 119 HD3 -0.00 0.01 0.04 -0.04 1.68 1.69 3df1I1 LYS 119 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 3df1I1 LYS 119 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 3df1I1 ALA 120 H 0.01 0.27 -0.08 -0.55 8.40 8.05 3df1I1 ALA 120 HA 0.00 -0.20 0.39 -0.75 4.34 3.78 3df1I1 ALA 120 HB3 0.00 0.07 -0.19 -0.04 1.41 1.26 3df1I1 ARG 121 H 0.01 -0.25 -1.07 -0.55 8.46 6.59 3df1I1 ARG 121 HA 0.01 0.16 0.56 -0.75 4.34 4.31 3df1I1 ARG 121 HB2 0.00 -0.01 0.02 -0.04 1.90 1.87 3df1I1 ARG 121 HB3 0.01 -0.02 -0.03 -0.04 1.80 1.71 3df1I1 ARG 121 HG2 0.00 0.21 -0.57 -0.04 1.67 1.27 3df1I1 ARG 121 HG3 0.00 -0.04 -0.09 -0.04 1.67 1.51 3df1I1 ARG 121 HD2 0.00 -0.05 0.03 -0.04 3.22 3.16 3df1I1 ARG 121 HD3 0.00 0.07 0.12 -0.04 3.22 3.38 3df1I1 ARG 122 H 0.01 0.13 0.03 -0.55 8.46 8.07 3df1I1 ARG 122 HA 0.01 0.10 0.41 -0.75 4.34 4.10 3df1I1 ARG 122 HB2 0.00 0.07 0.09 -0.04 1.90 2.02 3df1I1 ARG 122 HB3 0.01 -0.14 0.11 -0.04 1.80 1.74 3df1I1 ARG 122 HG2 0.01 -0.06 -0.33 -0.04 1.67 1.24 3df1I1 ARG 122 HG3 0.01 0.12 -0.15 -0.04 1.67 1.60 3df1I1 ARG 122 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 3df1I1 ARG 122 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.12 3df1I1 ARG 123 H 0.03 0.16 0.23 -0.55 8.46 8.33 3df1I1 ARG 123 HA 0.04 0.15 0.74 -0.75 4.34 4.51 3df1I1 ARG 123 HB2 0.07 -0.07 0.14 -0.04 1.90 1.99 3df1I1 ARG 123 HB3 0.09 0.09 -0.01 -0.04 1.80 1.94 3df1I1 ARG 123 HG2 0.03 0.01 -0.10 -0.04 1.67 1.58 3df1I1 ARG 123 HG3 0.04 0.01 0.05 -0.04 1.67 1.72 3df1I1 ARG 123 HD2 0.03 0.04 -0.03 -0.04 3.22 3.23 3df1I1 ARG 123 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 3df1I1 PRO 124 HA 0.03 -0.04 0.44 -0.51 4.44 4.35 3df1I1 PRO 124 HB2 0.05 0.10 -0.02 -0.04 2.28 2.36 3df1I1 PRO 124 HB3 0.03 -0.01 0.09 -0.04 2.02 2.09 3df1I1 PRO 124 HG2 0.08 0.02 0.10 -0.04 2.03 2.18 3df1I1 PRO 124 HG3 0.04 0.07 0.08 -0.04 2.03 2.18 3df1I1 PRO 124 HD2 0.05 0.12 0.28 -0.04 3.68 4.09 3df1I1 PRO 124 HD3 0.03 0.09 0.26 -0.04 3.65 3.98 3df1I1 GLN 125 H -0.00 0.06 0.18 -0.55 8.47 8.17 3df1I1 GLN 125 HA -0.12 0.01 0.44 -0.75 4.36 3.94 3df1I1 GLN 125 HB2 -0.16 -0.04 0.01 -0.04 2.15 1.92 3df1I1 GLN 125 HB3 -0.08 0.03 0.14 -0.04 2.02 2.06 3df1I1 GLN 125 HG2 -0.02 -0.03 0.13 -0.04 2.40 2.44 3df1I1 GLN 125 HG3 -0.03 0.04 0.01 -0.04 2.39 2.36 3df1I1 GLN 125 HE21 -0.04 0.00 -0.02 -0.04 6.97 6.87 3df1I1 GLN 125 HE22 -0.04 0.01 -0.06 -0.04 7.69 7.57 3df1I1 PHE 126 H -0.67 0.02 0.21 -0.55 8.34 7.34 3df1I1 PHE 126 HA -0.00 0.21 0.83 -0.75 4.62 4.91 3df1I1 PHE 126 HB2 -0.00 0.08 -0.05 -0.04 3.15 3.13 3df1I1 PHE 126 HB3 -0.00 0.07 -0.00 -0.04 3.06 3.08 3df1I1 PHE 126 HD2 -0.00 0.15 -0.16 -0.04 7.28 7.22 3df1I1 PHE 126 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.34 3df1I1 PHE 126 HZ -0.00 -0.00 0.00 -0.04 7.32 7.28 3df1I1 SER 127 H -0.94 -0.03 0.07 -0.55 8.46 7.01 3df1I1 SER 127 HA -0.26 0.01 0.35 -0.75 4.49 3.84 3df1I1 SER 127 HB2 -0.07 0.02 -0.00 -0.04 3.95 3.85 3df1I1 SER 127 HB3 -0.16 -0.02 -0.03 -0.04 3.93 3.67 3df1I1 LYS 128 H 0.02 0.22 0.39 -0.55 8.42 8.50 3df1I1 LYS 128 HA 0.04 -0.07 0.43 -0.75 4.32 3.96 3df1I1 LYS 128 HB2 0.02 -0.04 0.18 -0.04 1.87 2.00 3df1I1 LYS 128 HB3 0.05 0.09 0.23 -0.04 1.79 2.11 3df1I1 LYS 128 HG2 0.03 -0.00 0.01 -0.04 1.46 1.45 3df1I1 LYS 128 HG3 0.03 -0.03 -0.17 -0.04 1.46 1.25 3df1I1 LYS 128 HD2 0.02 -0.03 0.04 -0.04 1.69 1.69 3df1I1 LYS 128 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 3df1I1 LYS 128 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 3df1I1 LYS 128 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 3df1I1 ARG 129 H 0.06 0.12 0.16 -0.55 8.46 8.26 3df1I1 ARG 129 HA 0.07 0.23 0.67 -0.75 4.34 4.56 3df1I1 ARG 129 HB2 0.09 -0.01 0.07 -0.04 1.90 2.01 3df1I1 ARG 129 HB3 0.06 -0.02 0.04 -0.04 1.80 1.84 3df1I1 ARG 129 HG2 0.21 -0.01 -0.21 -0.04 1.67 1.62 3df1I1 ARG 129 HG3 0.30 0.30 -0.61 -0.04 1.67 1.61 3df1I1 ARG 129 HD2 0.17 -0.03 -0.03 -0.04 3.22 3.28 3df1I1 ARG 129 HD3 0.74 -0.08 -0.07 -0.04 3.22 3.77