============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 22 1.000 110.155 27.154 -4.004 -99.200 -91.000 PHE 24 1.000 105.403 24.570 1.304 -99.200 -91.000 PHE 39 1.000 86.299 29.495 8.846 -99.200 -91.000 TYR 41 0.840 93.743 27.953 2.742 -99.200 -91.000 HIS 74 0.900 68.788 21.079 16.105 -99.200 -91.000 HIS 80 0.900 81.667 26.836 1.420 -99.200 -91.000 PHE 86 1.000 73.219 13.478 10.424 -99.200 -91.000 HIS 112 0.900 84.123 17.922 25.814 -99.200 -91.000 TYR 119 0.840 76.491 11.874 4.050 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df1E1 GLU 9 HA 0.01 -0.04 0.15 -0.75 4.29 3.65 3df1E1 GLU 9 HB2 0.01 -0.16 0.13 -0.04 2.09 2.02 3df1E1 GLU 9 HB3 0.01 -0.01 0.05 -0.04 1.99 1.99 3df1E1 GLU 9 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.26 3df1E1 GLU 9 HG3 0.01 0.02 -0.12 -0.04 2.34 2.21 3df1E1 LEU 10 H 0.01 0.04 0.02 -0.55 8.37 7.89 3df1E1 LEU 10 HA 0.01 0.39 0.69 -0.75 4.35 4.69 3df1E1 LEU 10 HB2 0.01 -0.08 0.12 -0.04 1.64 1.65 3df1E1 LEU 10 HB3 0.01 0.02 -0.13 -0.04 1.64 1.50 3df1E1 LEU 10 HG 0.01 -0.07 -0.06 -0.04 1.64 1.48 3df1E1 LEU 10 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 3df1E1 LEU 10 HD23 0.01 0.02 -0.27 -0.04 0.89 0.61 3df1E1 GLN 11 H 0.01 0.51 0.26 -0.55 8.47 8.70 3df1E1 GLN 11 HA 0.01 -0.01 0.39 -0.75 4.36 3.99 3df1E1 GLN 11 HB2 0.01 -0.09 0.17 -0.04 2.15 2.19 3df1E1 GLN 11 HB3 0.01 -0.06 -0.05 -0.04 2.02 1.87 3df1E1 GLN 11 HG2 0.01 -0.05 -0.06 -0.04 2.40 2.26 3df1E1 GLN 11 HG3 0.01 0.03 -0.09 -0.04 2.39 2.30 3df1E1 GLN 11 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 3df1E1 GLN 11 HE22 0.03 -0.06 -0.04 -0.04 7.69 7.57 3df1E1 GLU 12 H 0.01 0.14 0.14 -0.55 8.60 8.34 3df1E1 GLU 12 HA 0.01 0.27 0.99 -0.75 4.29 4.81 3df1E1 GLU 12 HB2 0.01 -0.05 0.19 -0.04 2.09 2.19 3df1E1 GLU 12 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.90 3df1E1 GLU 12 HG2 0.01 0.04 -0.18 -0.04 2.34 2.17 3df1E1 GLU 12 HG3 0.01 0.16 0.00 -0.04 2.34 2.47 3df1E1 LYS 13 H 0.02 0.61 0.21 -0.55 8.42 8.71 3df1E1 LYS 13 HA 0.01 0.12 0.85 -0.75 4.32 4.55 3df1E1 LYS 13 HB2 0.01 0.04 0.02 -0.04 1.87 1.90 3df1E1 LYS 13 HB3 0.01 -0.09 -0.00 -0.04 1.79 1.67 3df1E1 LYS 13 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.38 3df1E1 LYS 13 HG3 0.01 0.01 -0.02 -0.04 1.46 1.41 3df1E1 LYS 13 HD2 0.01 0.05 -0.08 -0.04 1.69 1.62 3df1E1 LYS 13 HD3 0.01 -0.01 -0.11 -0.04 1.68 1.53 3df1E1 LYS 13 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 3df1E1 LYS 13 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 3df1E1 LEU 14 H 0.01 0.20 0.10 -0.55 8.37 8.14 3df1E1 LEU 14 HA 0.02 0.06 0.75 -0.75 4.35 4.44 3df1E1 LEU 14 HB2 0.01 0.02 0.02 -0.04 1.64 1.64 3df1E1 LEU 14 HB3 0.01 0.01 0.15 -0.04 1.64 1.77 3df1E1 LEU 14 HG 0.01 -0.02 -0.08 -0.04 1.64 1.50 3df1E1 LEU 14 HD13 0.02 -0.00 -0.38 -0.04 0.93 0.53 3df1E1 LEU 14 HD23 0.03 0.02 -0.14 -0.04 0.89 0.76 3df1E1 ILE 15 H 0.03 0.21 0.34 -0.55 8.25 8.28 3df1E1 ILE 15 HA 0.01 0.02 0.40 -0.75 4.18 3.86 3df1E1 ILE 15 HB 0.03 0.30 0.15 -0.04 1.89 2.33 3df1E1 ILE 15 HG12 0.01 -0.03 -0.01 -0.04 1.49 1.42 3df1E1 ILE 15 HG13 0.03 -0.00 -0.01 -0.04 1.21 1.19 3df1E1 ILE 15 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.73 3df1E1 ILE 15 HD13 0.03 -0.02 -0.15 -0.04 0.88 0.70 3df1E1 ALA 16 H 0.04 0.46 0.25 -0.55 8.40 8.61 3df1E1 ALA 16 HA 0.03 0.11 0.41 -0.75 4.34 4.14 3df1E1 ALA 16 HB3 0.02 0.04 0.01 -0.04 1.41 1.44 3df1E1 VAL 17 H 0.05 0.24 0.23 -0.55 8.24 8.21 3df1E1 VAL 17 HA 0.12 0.23 1.21 -0.75 4.13 4.93 3df1E1 VAL 17 HB 0.04 -0.03 -0.01 -0.04 2.12 2.08 3df1E1 VAL 17 HG13 0.05 -0.02 0.01 -0.04 0.97 0.97 3df1E1 VAL 17 HG23 0.12 0.06 0.00 -0.04 0.95 1.09 3df1E1 ASN 18 H 0.18 0.75 0.41 -0.55 8.53 9.32 3df1E1 ASN 18 HA 0.10 0.16 0.96 -0.75 4.76 5.23 3df1E1 ASN 18 HB2 0.13 0.02 -0.03 -0.04 2.88 2.96 3df1E1 ASN 18 HB3 0.08 -0.08 0.03 -0.04 2.79 2.78 3df1E1 ASN 18 HD21 0.01 -0.06 -0.10 -0.04 7.03 6.84 3df1E1 ASN 18 HD22 0.08 0.02 -0.09 -0.04 7.74 7.71 3df1E1 ARG 19 H 0.06 0.07 0.15 -0.55 8.46 8.19 3df1E1 ARG 19 HA -0.15 0.16 0.63 -0.75 4.34 4.23 3df1E1 ARG 19 HB2 -0.00 0.01 0.13 -0.04 1.90 1.99 3df1E1 ARG 19 HB3 -0.02 -0.15 0.22 -0.04 1.80 1.81 3df1E1 ARG 19 HG2 -0.06 -0.09 -0.05 -0.04 1.67 1.43 3df1E1 ARG 19 HG3 -0.18 0.35 -0.27 -0.04 1.67 1.54 3df1E1 ARG 19 HD2 -0.23 0.03 0.03 -0.04 3.22 3.00 3df1E1 ARG 19 HD3 -0.17 -0.02 0.06 -0.04 3.22 3.05 3df1E1 VAL 20 H -0.02 -0.02 0.04 -0.55 8.24 7.69 3df1E1 VAL 20 HA -0.01 -0.02 0.33 -0.75 4.13 3.68 3df1E1 VAL 20 HB -0.03 0.30 -0.11 -0.04 2.12 2.24 3df1E1 VAL 20 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.83 3df1E1 VAL 20 HG23 0.06 -0.04 -0.33 -0.04 0.95 0.60 3df1E1 SER 21 H -0.02 0.26 0.18 -0.55 8.46 8.33 3df1E1 SER 21 HA -0.05 0.26 0.60 -0.75 4.49 4.55 3df1E1 SER 21 HB2 -0.00 -0.01 -0.09 -0.04 3.95 3.80 3df1E1 SER 21 HB3 -0.02 -0.00 -0.41 -0.04 3.93 3.45 3df1E1 LYS 22 H -0.04 0.52 0.21 -0.55 8.42 8.56 3df1E1 LYS 22 HA -0.02 0.12 0.86 -0.75 4.32 4.53 3df1E1 LYS 22 HB2 -0.03 0.03 -0.08 -0.04 1.87 1.75 3df1E1 LYS 22 HB3 -0.05 0.03 0.10 -0.04 1.79 1.83 3df1E1 LYS 22 HG2 -0.03 0.00 -0.36 -0.04 1.46 1.03 3df1E1 LYS 22 HG3 -0.02 0.03 -0.03 -0.04 1.46 1.40 3df1E1 LYS 22 HD2 -0.03 0.00 -0.04 -0.04 1.69 1.58 3df1E1 LYS 22 HD3 -0.04 -0.01 -0.05 -0.04 1.68 1.53 3df1E1 LYS 22 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.86 3df1E1 LYS 22 HE3 -0.03 -0.03 -0.10 -0.04 2.99 2.78 3df1E1 THR 23 H -0.01 0.16 0.11 -0.55 8.28 8.00 3df1E1 THR 23 HA -0.01 0.12 0.80 -0.75 4.39 4.54 3df1E1 THR 23 HB -0.00 -0.05 -0.04 -0.04 4.32 4.19 3df1E1 THR 23 HG23 -0.00 -0.00 0.05 -0.04 1.22 1.23 3df1E1 VAL 24 H -0.01 1.11 0.37 -0.55 8.24 9.16 3df1E1 VAL 24 HA -0.01 0.18 0.79 -0.75 4.13 4.34 3df1E1 VAL 24 HB -0.01 -0.08 0.16 -0.04 2.12 2.14 3df1E1 VAL 24 HG13 -0.03 0.06 -0.27 -0.04 0.97 0.69 3df1E1 VAL 24 HG23 -0.02 -0.02 -0.09 -0.04 0.95 0.78 3df1E1 LYS 25 H -0.01 0.15 0.14 -0.55 8.42 8.15 3df1E1 LYS 25 HA -0.00 0.08 0.35 -0.75 4.32 3.99 3df1E1 LYS 25 HB2 -0.00 0.06 0.02 -0.04 1.87 1.90 3df1E1 LYS 25 HB3 -0.00 0.02 0.14 -0.04 1.79 1.91 3df1E1 LYS 25 HG2 -0.01 -0.03 0.14 -0.04 1.46 1.52 3df1E1 LYS 25 HG3 -0.01 -0.10 0.07 -0.04 1.46 1.39 3df1E1 LYS 25 HD2 -0.00 0.04 0.00 -0.04 1.69 1.68 3df1E1 LYS 25 HD3 -0.00 0.02 0.04 -0.04 1.68 1.69 3df1E1 LYS 25 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 3df1E1 LYS 25 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 3df1E1 GLY 26 H -0.01 0.03 -0.16 -0.55 8.43 7.75 3df1E1 GLY 26 HA2 0.00 0.06 0.41 -0.51 4.01 3.97 3df1E1 GLY 26 HA3 -0.00 -0.01 0.26 -0.51 4.01 3.74 3df1E1 GLY 27 H -0.00 0.15 -0.32 -0.55 8.43 7.71 3df1E1 GLY 27 HA2 0.01 0.06 0.26 -0.51 4.01 3.83 3df1E1 GLY 27 HA3 0.01 0.13 0.75 -0.51 4.01 4.39 3df1E1 ARG 28 H 0.02 0.14 0.15 -0.55 8.46 8.22 3df1E1 ARG 28 HA 0.00 0.04 0.59 -0.75 4.34 4.22 3df1E1 ARG 28 HB2 0.01 0.00 0.03 -0.04 1.90 1.91 3df1E1 ARG 28 HB3 0.04 0.02 0.07 -0.04 1.80 1.89 3df1E1 ARG 28 HG2 0.01 -0.12 -0.19 -0.04 1.67 1.33 3df1E1 ARG 28 HG3 0.01 0.00 -0.13 -0.04 1.67 1.52 3df1E1 ARG 28 HD2 0.05 0.02 -0.12 -0.04 3.22 3.13 3df1E1 ARG 28 HD3 0.11 -0.02 -0.47 -0.04 3.22 2.80 3df1E1 ILE 29 H -0.02 0.25 0.04 -0.55 8.25 7.97 3df1E1 ILE 29 HA -0.11 0.16 0.98 -0.75 4.18 4.46 3df1E1 ILE 29 HB -0.09 0.13 0.26 -0.04 1.89 2.14 3df1E1 ILE 29 HG12 -0.11 0.02 -0.06 -0.04 1.49 1.29 3df1E1 ILE 29 HG13 -0.05 0.01 -0.32 -0.04 1.21 0.81 3df1E1 ILE 29 HG23 -0.25 -0.01 -0.17 -0.04 0.93 0.47 3df1E1 ILE 29 HD13 -0.07 -0.02 -0.05 -0.04 0.88 0.69 3df1E1 PHE 30 H -0.02 0.16 0.09 -0.55 8.34 8.02 3df1E1 PHE 30 HA -0.13 0.06 0.57 -0.75 4.62 4.36 3df1E1 PHE 30 HB2 -0.19 0.11 0.06 -0.04 3.15 3.09 3df1E1 PHE 30 HB3 -0.09 -0.05 0.10 -0.04 3.06 2.98 3df1E1 PHE 30 HD2 -0.02 0.04 -0.00 -0.04 7.28 7.26 3df1E1 PHE 30 HE2 0.03 0.02 0.06 -0.04 7.38 7.45 3df1E1 PHE 30 HZ 0.02 -0.01 0.04 -0.04 7.32 7.33 3df1E1 SER 31 H -0.15 0.47 0.22 -0.55 8.46 8.46 3df1E1 SER 31 HA -0.08 0.10 0.81 -0.75 4.49 4.57 3df1E1 SER 31 HB2 -0.09 -0.02 -0.19 -0.04 3.95 3.61 3df1E1 SER 31 HB3 -0.07 -0.01 -0.15 -0.04 3.93 3.65 3df1E1 PHE 32 H 0.07 0.19 0.18 -0.55 8.34 8.23 3df1E1 PHE 32 HA 0.05 0.41 0.76 -0.75 4.62 5.08 3df1E1 PHE 32 HB2 0.03 0.10 -0.21 -0.04 3.15 3.04 3df1E1 PHE 32 HB3 0.03 -0.10 -0.11 -0.04 3.06 2.84 3df1E1 PHE 32 HD2 0.07 0.05 -0.24 -0.04 7.28 7.13 3df1E1 PHE 32 HE2 0.07 -0.04 -0.04 -0.04 7.38 7.33 3df1E1 PHE 32 HZ 0.03 -0.04 0.01 -0.04 7.32 7.27 3df1E1 THR 33 H 0.28 0.56 0.30 -0.55 8.28 8.87 3df1E1 THR 33 HA 0.02 0.11 0.92 -0.75 4.39 4.69 3df1E1 THR 33 HB 0.31 0.05 -0.07 -0.04 4.32 4.57 3df1E1 THR 33 HG23 0.08 0.01 -0.31 -0.04 1.22 0.96 3df1E1 ALA 34 H 0.02 0.84 0.32 -0.55 8.40 9.04 3df1E1 ALA 34 HA 0.16 0.16 1.15 -0.75 4.34 5.05 3df1E1 ALA 34 HB3 0.04 0.01 -0.10 -0.04 1.41 1.32 3df1E1 LEU 35 H 0.15 0.60 0.33 -0.55 8.37 8.90 3df1E1 LEU 35 HA 0.29 0.20 0.91 -0.75 4.35 5.00 3df1E1 LEU 35 HB2 -0.09 -0.04 0.01 -0.04 1.64 1.48 3df1E1 LEU 35 HB3 0.03 -0.05 0.18 -0.04 1.64 1.75 3df1E1 LEU 35 HG 0.04 -0.03 -0.31 -0.04 1.64 1.30 3df1E1 LEU 35 HD13 0.06 0.04 -0.10 -0.04 0.93 0.88 3df1E1 LEU 35 HD23 -0.07 -0.04 -0.21 -0.04 0.89 0.53 3df1E1 THR 36 H 0.10 0.61 0.17 -0.55 8.28 8.61 3df1E1 THR 36 HA 0.05 -0.11 1.01 -0.75 4.39 4.59 3df1E1 THR 36 HB 0.04 -0.08 -0.19 -0.04 4.32 4.04 3df1E1 THR 36 HG23 0.03 0.01 -0.19 -0.04 1.22 1.03 3df1E1 VAL 37 H 0.04 0.54 0.31 -0.55 8.24 8.58 3df1E1 VAL 37 HA 0.10 0.15 0.78 -0.75 4.13 4.41 3df1E1 VAL 37 HB 0.05 0.13 0.07 -0.04 2.12 2.34 3df1E1 VAL 37 HG13 0.09 -0.05 -0.11 -0.04 0.97 0.86 3df1E1 VAL 37 HG23 0.02 -0.03 -0.13 -0.04 0.95 0.77 3df1E1 VAL 38 H 0.07 0.16 -0.03 -0.55 8.24 7.88 3df1E1 VAL 38 HA 0.02 0.52 1.02 -0.75 4.13 4.93 3df1E1 VAL 38 HB 0.03 -0.07 -0.12 -0.04 2.12 1.92 3df1E1 VAL 38 HG13 0.01 0.02 -0.31 -0.04 0.97 0.65 3df1E1 VAL 38 HG23 0.02 -0.03 -0.29 -0.04 0.95 0.61 3df1E1 GLY 39 H 0.01 0.30 0.24 -0.55 8.43 8.43 3df1E1 GLY 39 HA2 0.02 0.10 0.98 -0.51 4.01 4.60 3df1E1 GLY 39 HA3 0.00 0.15 0.45 -0.51 4.01 4.11 3df1E1 ASP 40 H 0.00 0.55 0.33 -0.55 8.40 8.74 3df1E1 ASP 40 HA 0.01 0.21 0.54 -0.75 4.63 4.63 3df1E1 ASP 40 HB2 0.00 0.04 0.07 -0.04 2.71 2.79 3df1E1 ASP 40 HB3 0.00 -0.04 0.07 -0.04 2.70 2.69 3df1E1 GLY 41 H -0.01 0.40 0.03 -0.55 8.43 8.30 3df1E1 GLY 41 HA2 -0.02 -0.03 -0.17 -0.51 4.01 3.28 3df1E1 GLY 41 HA3 0.01 0.12 0.43 -0.51 4.01 4.05 3df1E1 ASN 42 H -0.01 -0.32 -0.16 -0.55 8.53 7.49 3df1E1 ASN 42 HA -0.02 0.17 0.60 -0.75 4.76 4.76 3df1E1 ASN 42 HB2 0.01 0.14 -0.13 -0.04 2.88 2.86 3df1E1 ASN 42 HB3 0.00 -0.07 -0.15 -0.04 2.79 2.53 3df1E1 ASN 42 HD21 0.00 -0.06 -0.03 -0.04 7.03 6.91 3df1E1 ASN 42 HD22 0.00 -0.02 -0.07 -0.04 7.74 7.61 3df1E1 GLY 43 H -0.01 -0.17 0.08 -0.55 8.43 7.78 3df1E1 GLY 43 HA2 -0.02 0.32 0.87 -0.51 4.01 4.68 3df1E1 GLY 43 HA3 -0.01 -0.07 0.41 -0.51 4.01 3.83 3df1E1 ARG 44 H -0.00 0.06 0.19 -0.55 8.46 8.16 3df1E1 ARG 44 HA -0.00 0.71 0.61 -0.75 4.34 4.90 3df1E1 ARG 44 HB2 0.01 -0.03 0.09 -0.04 1.90 1.93 3df1E1 ARG 44 HB3 0.02 0.01 -0.02 -0.04 1.80 1.77 3df1E1 ARG 44 HG2 0.01 0.02 -0.15 -0.04 1.67 1.50 3df1E1 ARG 44 HG3 0.01 -0.01 -0.51 -0.04 1.67 1.11 3df1E1 ARG 44 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 3df1E1 ARG 44 HD3 0.00 -0.09 0.07 -0.04 3.22 3.16 3df1E1 VAL 45 H 0.02 0.19 0.38 -0.55 8.24 8.29 3df1E1 VAL 45 HA 0.02 0.05 0.77 -0.75 4.13 4.21 3df1E1 VAL 45 HB -0.00 0.02 -0.12 -0.04 2.12 1.98 3df1E1 VAL 45 HG13 -0.02 0.02 -0.21 -0.04 0.97 0.72 3df1E1 VAL 45 HG23 -0.03 0.02 -0.02 -0.04 0.95 0.87 3df1E1 GLY 46 H 0.06 0.09 -0.19 -0.55 8.43 7.85 3df1E1 GLY 46 HA2 0.23 0.28 1.00 -0.51 4.01 5.01 3df1E1 GLY 46 HA3 0.10 0.25 0.34 -0.51 4.01 4.19 3df1E1 PHE 47 H 0.10 0.32 0.17 -0.55 8.34 8.39 3df1E1 PHE 47 HA 0.01 0.19 0.62 -0.75 4.62 4.68 3df1E1 PHE 47 HB2 -0.02 -0.09 0.05 -0.04 3.15 3.06 3df1E1 PHE 47 HB3 -0.02 0.07 -0.23 -0.04 3.06 2.83 3df1E1 PHE 47 HD2 -0.03 -0.08 -0.08 -0.04 7.28 7.05 3df1E1 PHE 47 HE2 -0.04 0.03 -0.02 -0.04 7.38 7.31 3df1E1 PHE 47 HZ -0.03 -0.00 -0.02 -0.04 7.32 7.22 3df1E1 GLY 48 H -0.05 0.02 0.20 -0.55 8.43 8.05 3df1E1 GLY 48 HA2 -0.24 0.03 0.36 -0.51 4.01 3.65 3df1E1 GLY 48 HA3 -0.09 0.05 0.17 -0.51 4.01 3.63 3df1E1 TYR 49 H -0.03 0.15 0.21 -0.55 8.29 8.07 3df1E1 TYR 49 HA -0.03 0.20 1.12 -0.75 4.56 5.10 3df1E1 TYR 49 HB2 -0.01 0.02 0.06 -0.04 3.06 3.09 3df1E1 TYR 49 HB3 -0.06 -0.00 0.24 -0.04 2.98 3.12 3df1E1 TYR 49 HD2 0.00 0.08 -0.22 -0.04 7.15 6.98 3df1E1 TYR 49 HE2 0.02 -0.06 -0.21 -0.04 6.85 6.56 3df1E1 GLY 50 H -0.06 0.28 0.25 -0.55 8.43 8.36 3df1E1 GLY 50 HA2 -0.24 0.16 0.88 -0.51 4.01 4.30 3df1E1 GLY 50 HA3 -0.12 0.01 0.27 -0.51 4.01 3.67 3df1E1 LYS 51 H -0.16 0.27 0.23 -0.55 8.42 8.20 3df1E1 LYS 51 HA -0.06 -0.02 0.86 -0.75 4.32 4.34 3df1E1 LYS 51 HB2 -0.04 0.60 0.38 -0.04 1.87 2.77 3df1E1 LYS 51 HB3 -0.27 -0.09 -0.03 -0.04 1.79 1.35 3df1E1 LYS 51 HG2 -0.19 -0.04 0.10 -0.04 1.46 1.29 3df1E1 LYS 51 HG3 -0.08 -0.01 -0.02 -0.04 1.46 1.30 3df1E1 LYS 51 HD2 -0.12 -0.03 -0.06 -0.04 1.69 1.43 3df1E1 LYS 51 HD3 -0.08 -0.01 -0.02 -0.04 1.68 1.53 3df1E1 LYS 51 HE2 -0.03 -0.02 -0.08 -0.04 2.99 2.81 3df1E1 LYS 51 HE3 -0.01 0.10 -0.11 -0.04 2.99 2.93 3df1E1 ALA 52 H 0.05 0.23 0.13 -0.55 8.40 8.27 3df1E1 ALA 52 HA 0.00 0.23 0.78 -0.75 4.34 4.60 3df1E1 ALA 52 HB3 0.01 -0.01 -0.10 -0.04 1.41 1.26 3df1E1 ARG 53 H 0.04 0.17 0.12 -0.55 8.46 8.23 3df1E1 ARG 53 HA 0.10 0.16 0.58 -0.75 4.34 4.43 3df1E1 ARG 53 HB2 -0.02 -0.00 0.12 -0.04 1.90 1.95 3df1E1 ARG 53 HB3 0.03 -0.03 0.06 -0.04 1.80 1.82 3df1E1 ARG 53 HG2 -0.00 0.04 0.23 -0.04 1.67 1.89 3df1E1 ARG 53 HG3 -0.19 0.10 0.12 -0.04 1.67 1.66 3df1E1 ARG 53 HD2 -0.24 0.02 0.06 -0.04 3.22 3.02 3df1E1 ARG 53 HD3 -0.09 -0.02 0.04 -0.04 3.22 3.10 3df1E1 GLU 54 H 0.11 -0.00 -0.58 -0.55 8.60 7.58 3df1E1 GLU 54 HA 0.17 0.26 0.81 -0.75 4.29 4.77 3df1E1 GLU 54 HB2 0.02 -0.13 0.02 -0.04 2.09 1.96 3df1E1 GLU 54 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.90 3df1E1 GLU 54 HG2 0.10 0.14 0.01 -0.04 2.34 2.55 3df1E1 GLU 54 HG3 0.07 -0.02 -0.31 -0.04 2.34 2.04 3df1E1 VAL 55 H -0.43 0.21 0.06 -0.55 8.24 7.53 3df1E1 VAL 55 HA -0.99 0.08 0.27 -0.75 4.13 2.74 3df1E1 VAL 55 HB -0.29 0.03 -0.05 -0.04 2.12 1.77 3df1E1 VAL 55 HG13 -0.69 0.02 0.02 -0.04 0.97 0.28 3df1E1 VAL 55 HG23 -0.35 0.01 0.09 -0.04 0.95 0.66 3df1E1 PRO 56 HA -0.08 0.13 0.52 -0.51 4.44 4.51 3df1E1 PRO 56 HB2 -0.04 0.06 -0.03 -0.04 2.28 2.23 3df1E1 PRO 56 HB3 -0.06 0.08 0.03 -0.04 2.02 2.04 3df1E1 PRO 56 HG2 -0.04 -0.25 0.05 -0.04 2.03 1.74 3df1E1 PRO 56 HG3 -0.04 0.13 0.02 -0.04 2.03 2.09 3df1E1 PRO 56 HD2 -0.12 -0.07 -0.18 -0.04 3.68 3.27 3df1E1 PRO 56 HD3 -0.13 0.18 0.04 -0.04 3.65 3.70 3df1E1 ALA 57 H -0.04 0.12 -0.09 -0.55 8.40 7.85 3df1E1 ALA 57 HA -0.02 0.05 0.29 -0.75 4.34 3.90 3df1E1 ALA 57 HB3 -0.00 0.00 0.03 -0.04 1.41 1.40 3df1E1 ALA 58 H -0.02 0.50 -0.41 -0.55 8.40 7.92 3df1E1 ALA 58 HA -0.02 -0.03 0.08 -0.75 4.34 3.62 3df1E1 ALA 58 HB3 0.02 0.03 -0.05 -0.04 1.41 1.36 3df1E1 ILE 59 H -0.03 0.40 -0.15 -0.55 8.25 7.91 3df1E1 ILE 59 HA -0.00 0.04 0.37 -0.75 4.18 3.83 3df1E1 ILE 59 HB -0.02 0.01 0.10 -0.04 1.89 1.94 3df1E1 ILE 59 HG12 -0.01 -0.08 0.02 -0.04 1.49 1.37 3df1E1 ILE 59 HG13 -0.05 0.27 0.24 -0.04 1.21 1.63 3df1E1 ILE 59 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 3df1E1 ILE 59 HD13 -0.04 -0.03 -0.02 -0.04 0.88 0.76 3df1E1 GLN 60 H -0.02 0.43 -0.11 -0.55 8.47 8.22 3df1E1 GLN 60 HA -0.01 0.02 0.30 -0.75 4.36 3.91 3df1E1 GLN 60 HB2 -0.02 -0.03 -0.01 -0.04 2.15 2.04 3df1E1 GLN 60 HB3 -0.02 0.07 0.05 -0.04 2.02 2.08 3df1E1 GLN 60 HG2 -0.01 -0.02 -0.06 -0.04 2.40 2.27 3df1E1 GLN 60 HG3 -0.01 0.01 -0.13 -0.04 2.39 2.21 3df1E1 GLN 60 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 3df1E1 GLN 60 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.65 3df1E1 LYS 61 H -0.02 0.55 -0.23 -0.55 8.42 8.17 3df1E1 LYS 61 HA -0.03 0.05 0.52 -0.75 4.32 4.12 3df1E1 LYS 61 HB2 -0.04 -0.03 0.01 -0.04 1.87 1.78 3df1E1 LYS 61 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.72 3df1E1 LYS 61 HG2 -0.03 0.25 0.02 -0.04 1.46 1.66 3df1E1 LYS 61 HG3 -0.05 0.07 -0.06 -0.04 1.46 1.37 3df1E1 LYS 61 HD2 -0.05 -0.02 -0.32 -0.04 1.69 1.27 3df1E1 LYS 61 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.52 3df1E1 LYS 61 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.87 3df1E1 LYS 61 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.88 3df1E1 ALA 62 H -0.03 0.60 -0.09 -0.55 8.40 8.33 3df1E1 ALA 62 HA -0.05 -0.08 0.39 -0.75 4.34 3.85 3df1E1 ALA 62 HB3 -0.01 0.08 0.24 -0.04 1.41 1.68 3df1E1 MET 63 H -0.01 0.79 -0.07 -0.55 8.47 8.63 3df1E1 MET 63 HA 0.00 0.04 0.35 -0.75 4.52 4.16 3df1E1 MET 63 HB2 -0.01 0.11 0.03 -0.04 2.15 2.24 3df1E1 MET 63 HB3 -0.00 -0.03 -0.08 -0.04 2.03 1.88 3df1E1 MET 63 HG2 0.01 -0.04 -0.12 -0.04 2.63 2.45 3df1E1 MET 63 HG3 0.00 0.07 -0.09 -0.04 2.56 2.51 3df1E1 MET 63 HE3 -0.00 -0.01 -0.11 -0.04 2.10 1.93 3df1E1 GLU 64 H -0.02 0.34 -0.33 -0.55 8.60 8.04 3df1E1 GLU 64 HA -0.01 -0.02 0.37 -0.75 4.29 3.87 3df1E1 GLU 64 HB2 -0.02 -0.03 0.13 -0.04 2.09 2.13 3df1E1 GLU 64 HB3 -0.02 0.17 0.25 -0.04 1.99 2.35 3df1E1 GLU 64 HG2 -0.02 -0.06 -0.01 -0.04 2.34 2.20 3df1E1 GLU 64 HG3 -0.03 0.05 -0.29 -0.04 2.34 2.03 3df1E1 LYS 65 H -0.04 0.51 -0.23 -0.55 8.42 8.11 3df1E1 LYS 65 HA -0.05 -0.02 0.37 -0.75 4.32 3.87 3df1E1 LYS 65 HB2 -0.07 0.08 0.07 -0.04 1.87 1.91 3df1E1 LYS 65 HB3 -0.09 -0.06 0.06 -0.04 1.79 1.66 3df1E1 LYS 65 HG2 -0.05 0.48 0.10 -0.04 1.46 1.95 3df1E1 LYS 65 HG3 -0.08 -0.12 -0.14 -0.04 1.46 1.08 3df1E1 LYS 65 HD2 -0.06 -0.01 -0.00 -0.04 1.69 1.57 3df1E1 LYS 65 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 3df1E1 LYS 65 HE2 -0.08 -0.03 -0.03 -0.04 2.99 2.81 3df1E1 LYS 65 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.86 3df1E1 ALA 66 H -0.03 0.30 -0.30 -0.55 8.40 7.81 3df1E1 ALA 66 HA -0.06 -0.09 0.60 -0.75 4.34 4.04 3df1E1 ALA 66 HB3 0.01 0.06 0.11 -0.04 1.41 1.54 3df1E1 ARG 67 H -0.01 0.65 0.08 -0.55 8.46 8.63 3df1E1 ARG 67 HA 0.01 -0.03 0.27 -0.75 4.34 3.84 3df1E1 ARG 67 HB2 -0.01 0.09 0.08 -0.04 1.90 2.02 3df1E1 ARG 67 HB3 -0.00 -0.08 -0.04 -0.04 1.80 1.64 3df1E1 ARG 67 HG2 0.00 -0.02 -0.03 -0.04 1.67 1.59 3df1E1 ARG 67 HG3 -0.00 0.08 -0.07 -0.04 1.67 1.64 3df1E1 ARG 67 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.12 3df1E1 ARG 67 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 3df1E1 ARG 68 H -0.02 0.34 -0.50 -0.55 8.46 7.73 3df1E1 ARG 68 HA -0.00 -0.04 0.64 -0.75 4.34 4.18 3df1E1 ARG 68 HB2 -0.02 0.08 0.02 -0.04 1.90 1.93 3df1E1 ARG 68 HB3 -0.01 -0.12 0.06 -0.04 1.80 1.69 3df1E1 ARG 68 HG2 -0.02 0.39 0.09 -0.04 1.67 2.09 3df1E1 ARG 68 HG3 -0.02 -0.09 -0.01 -0.04 1.67 1.51 3df1E1 ARG 68 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 3df1E1 ARG 68 HD3 -0.01 0.02 -0.26 -0.04 3.22 2.93 3df1E1 ASN 69 H 0.00 -0.01 0.15 -0.55 8.53 8.13 3df1E1 ASN 69 HA 0.02 -0.07 0.43 -0.75 4.76 4.38 3df1E1 ASN 69 HB2 -0.04 0.40 0.19 -0.04 2.88 3.39 3df1E1 ASN 69 HB3 -0.00 -0.04 0.21 -0.04 2.79 2.92 3df1E1 ASN 69 HD21 -0.00 -0.05 0.02 -0.04 7.03 6.95 3df1E1 ASN 69 HD22 0.00 0.02 0.04 -0.04 7.74 7.76 3df1E1 MET 70 H 0.03 -0.05 0.07 -0.55 8.47 7.97 3df1E1 MET 70 HA 0.10 0.31 0.85 -0.75 4.52 5.04 3df1E1 MET 70 HB2 0.03 -0.11 -0.01 -0.04 2.15 2.02 3df1E1 MET 70 HB3 0.04 -0.19 0.01 -0.04 2.03 1.85 3df1E1 MET 70 HG2 0.04 0.19 -0.33 -0.04 2.63 2.50 3df1E1 MET 70 HG3 0.02 0.01 -0.19 -0.04 2.56 2.36 3df1E1 MET 70 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.03 3df1E1 ILE 71 H 0.04 0.05 0.25 -0.55 8.25 8.04 3df1E1 ILE 71 HA 0.02 0.10 0.72 -0.75 4.18 4.26 3df1E1 ILE 71 HB -0.00 0.06 -0.07 -0.04 1.89 1.83 3df1E1 ILE 71 HG12 -0.00 0.07 -0.05 -0.04 1.49 1.46 3df1E1 ILE 71 HG13 0.00 -0.18 0.30 -0.04 1.21 1.29 3df1E1 ILE 71 HG23 0.05 0.01 -0.21 -0.04 0.93 0.73 3df1E1 ILE 71 HD13 -0.06 -0.00 -0.14 -0.04 0.88 0.65 3df1E1 ASN 72 H 0.01 0.17 0.11 -0.55 8.53 8.26 3df1E1 ASN 72 HA -0.00 0.05 0.40 -0.75 4.76 4.45 3df1E1 ASN 72 HB2 0.00 -0.03 0.08 -0.04 2.88 2.88 3df1E1 ASN 72 HB3 0.00 0.03 0.01 -0.04 2.79 2.79 3df1E1 ASN 72 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 3df1E1 ASN 72 HD22 0.00 0.00 -0.02 -0.04 7.74 7.68 3df1E1 VAL 73 H -0.02 0.30 0.04 -0.55 8.24 8.01 3df1E1 VAL 73 HA -0.01 0.18 0.91 -0.75 4.13 4.44 3df1E1 VAL 73 HB -0.04 0.05 -0.05 -0.04 2.12 2.04 3df1E1 VAL 73 HG13 -0.04 0.02 -0.15 -0.04 0.97 0.76 3df1E1 VAL 73 HG23 -0.03 0.03 -0.35 -0.04 0.95 0.55 3df1E1 ALA 74 H -0.01 0.20 0.08 -0.55 8.40 8.13 3df1E1 ALA 74 HA -0.01 0.06 0.53 -0.75 4.34 4.16 3df1E1 ALA 74 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 3df1E1 LEU 75 H -0.01 0.27 0.23 -0.55 8.37 8.31 3df1E1 LEU 75 HA -0.02 0.05 0.95 -0.75 4.35 4.57 3df1E1 LEU 75 HB2 -0.04 0.07 0.13 -0.04 1.64 1.77 3df1E1 LEU 75 HB3 -0.05 0.12 -0.06 -0.04 1.64 1.61 3df1E1 LEU 75 HG -0.03 0.25 0.01 -0.04 1.64 1.83 3df1E1 LEU 75 HD13 -0.06 -0.01 -0.16 -0.04 0.93 0.65 3df1E1 LEU 75 HD23 -0.05 -0.04 -0.53 -0.04 0.89 0.23 3df1E1 ASN 76 H -0.01 0.09 -0.08 -0.55 8.53 7.98 3df1E1 ASN 76 HA 0.00 -0.01 0.42 -0.75 4.76 4.41 3df1E1 ASN 76 HB2 0.01 -0.04 0.04 -0.04 2.88 2.85 3df1E1 ASN 76 HB3 0.01 0.06 -0.12 -0.04 2.79 2.70 3df1E1 ASN 76 HD21 0.01 -0.04 -0.05 -0.04 7.03 6.91 3df1E1 ASN 76 HD22 0.01 0.11 -0.05 -0.04 7.74 7.77 3df1E1 ASN 77 H 0.00 0.19 0.33 -0.55 8.53 8.50 3df1E1 ASN 77 HA 0.02 0.04 0.37 -0.75 4.76 4.44 3df1E1 ASN 77 HB2 0.02 -0.03 -0.11 -0.04 2.88 2.71 3df1E1 ASN 77 HB3 0.02 0.19 0.18 -0.04 2.79 3.14 3df1E1 ASN 77 HD21 0.03 0.00 0.05 -0.04 7.03 7.07 3df1E1 ASN 77 HD22 0.02 0.01 0.07 -0.04 7.74 7.80 3df1E1 GLY 78 H 0.06 0.06 0.16 -0.55 8.43 8.16 3df1E1 GLY 78 HA2 -0.04 0.40 0.70 -0.51 4.01 4.56 3df1E1 GLY 78 HA3 0.20 -0.08 0.45 -0.51 4.01 4.07 3df1E1 THR 79 H -0.01 0.42 -0.68 -0.55 8.28 7.46 3df1E1 THR 79 HA -0.04 0.08 0.73 -0.75 4.39 4.41 3df1E1 THR 79 HB 0.00 0.03 -0.06 -0.04 4.32 4.25 3df1E1 THR 79 HG23 -0.00 0.08 -0.08 -0.04 1.22 1.18 3df1E1 LEU 80 H -0.04 0.08 0.14 -0.55 8.37 8.00 3df1E1 LEU 80 HA -0.05 0.21 0.81 -0.75 4.35 4.56 3df1E1 LEU 80 HB2 -0.10 -0.02 -0.10 -0.04 1.64 1.39 3df1E1 LEU 80 HB3 -0.13 0.08 0.06 -0.04 1.64 1.61 3df1E1 LEU 80 HG -0.09 -0.05 -0.18 -0.04 1.64 1.28 3df1E1 LEU 80 HD13 -0.17 -0.03 -0.27 -0.04 0.93 0.41 3df1E1 LEU 80 HD23 -0.10 0.04 -0.19 -0.04 0.89 0.60 3df1E1 GLN 81 H -0.01 0.25 0.19 -0.55 8.47 8.36 3df1E1 GLN 81 HA 0.04 -0.00 0.45 -0.75 4.36 4.09 3df1E1 GLN 81 HB2 0.08 0.07 0.12 -0.04 2.15 2.37 3df1E1 GLN 81 HB3 0.26 0.17 -0.02 -0.04 2.02 2.39 3df1E1 GLN 81 HG2 0.05 -0.00 0.25 -0.04 2.40 2.65 3df1E1 GLN 81 HG3 0.04 -0.04 0.18 -0.04 2.39 2.52 3df1E1 GLN 81 HE21 0.01 -0.15 -0.40 -0.04 6.97 6.39 3df1E1 GLN 81 HE22 0.03 0.20 -0.04 -0.04 7.69 7.84 3df1E1 HIS 82 H -0.06 0.17 -0.14 -0.55 8.41 7.83 3df1E1 HIS 82 HA -0.03 0.10 0.35 -0.75 4.63 4.31 3df1E1 HIS 82 HB2 -0.01 0.02 0.15 -0.04 3.26 3.38 3df1E1 HIS 82 HB3 -0.02 0.16 -0.11 -0.04 3.20 3.19 3df1E1 HIS 82 HD2 -0.02 -0.04 -0.20 -0.04 6.97 6.66 3df1E1 HIS 82 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.64 3df1E1 PRO 83 HA -0.30 -0.01 0.55 -0.51 4.44 4.17 3df1E1 PRO 83 HB2 -0.12 0.10 0.13 -0.04 2.28 2.34 3df1E1 PRO 83 HB3 -0.10 -0.07 0.27 -0.04 2.02 2.08 3df1E1 PRO 83 HG2 0.08 0.02 0.18 -0.04 2.03 2.28 3df1E1 PRO 83 HG3 0.07 0.02 0.13 -0.04 2.03 2.22 3df1E1 PRO 83 HD2 0.15 0.10 0.25 -0.04 3.68 4.13 3df1E1 PRO 83 HD3 0.03 0.13 0.21 -0.04 3.65 3.98 3df1E1 VAL 84 H -0.38 0.14 0.23 -0.55 8.24 7.68 3df1E1 VAL 84 HA -0.15 0.22 0.91 -0.75 4.13 4.36 3df1E1 VAL 84 HB -0.13 -0.05 0.14 -0.04 2.12 2.03 3df1E1 VAL 84 HG13 -0.40 0.06 -0.10 -0.04 0.97 0.48 3df1E1 VAL 84 HG23 -0.20 -0.03 -0.16 -0.04 0.95 0.52 3df1E1 LYS 85 H -0.04 0.19 0.05 -0.55 8.42 8.06 3df1E1 LYS 85 HA -0.01 0.07 0.91 -0.75 4.32 4.53 3df1E1 LYS 85 HB2 0.24 0.04 -0.07 -0.04 1.87 2.03 3df1E1 LYS 85 HB3 0.10 -0.06 0.12 -0.04 1.79 1.91 3df1E1 LYS 85 HG2 0.11 -0.10 -0.01 -0.04 1.46 1.42 3df1E1 LYS 85 HG3 0.15 0.59 0.03 -0.04 1.46 2.18 3df1E1 LYS 85 HD2 0.42 -0.01 -0.04 -0.04 1.69 2.02 3df1E1 LYS 85 HD3 0.19 -0.04 -0.04 -0.04 1.68 1.75 3df1E1 LYS 85 HE2 0.17 -0.05 -0.11 -0.04 2.99 2.96 3df1E1 LYS 85 HE3 0.29 -0.00 -0.28 -0.04 2.99 2.96 3df1E1 GLY 86 H -0.05 -0.01 0.05 -0.55 8.43 7.87 3df1E1 GLY 86 HA2 -0.00 0.11 0.53 -0.51 4.01 4.13 3df1E1 GLY 86 HA3 -0.03 0.06 0.34 -0.51 4.01 3.86 3df1E1 VAL 87 H 0.02 0.29 0.27 -0.55 8.24 8.27 3df1E1 VAL 87 HA 0.04 0.24 0.77 -0.75 4.13 4.43 3df1E1 VAL 87 HB 0.05 0.09 -0.18 -0.04 2.12 2.03 3df1E1 VAL 87 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 3df1E1 VAL 87 HG23 0.04 0.00 -0.25 -0.04 0.95 0.70 3df1E1 HIS 88 H 0.07 0.42 0.14 -0.55 8.41 8.50 3df1E1 HIS 88 HA 0.00 0.07 0.43 -0.75 4.63 4.38 3df1E1 HIS 88 HB2 -0.02 0.23 -0.12 -0.04 3.26 3.31 3df1E1 HIS 88 HB3 -0.02 0.00 -0.08 -0.04 3.20 3.06 3df1E1 HIS 88 HD2 0.01 0.07 0.04 -0.04 6.97 7.05 3df1E1 HIS 88 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.69 3df1E1 THR 89 H -0.54 0.19 0.10 -0.55 8.28 7.49 3df1E1 THR 89 HA -0.15 0.07 0.36 -0.75 4.39 3.92 3df1E1 THR 89 HB 0.10 0.04 0.19 -0.04 4.32 4.61 3df1E1 THR 89 HG23 0.02 0.02 0.01 -0.04 1.22 1.23 3df1E1 GLY 90 H 0.03 0.12 0.25 -0.55 8.43 8.28 3df1E1 GLY 90 HA2 0.01 0.24 0.81 -0.51 4.01 4.56 3df1E1 GLY 90 HA3 0.01 -0.03 0.36 -0.51 4.01 3.85 3df1E1 SER 91 H 0.04 0.65 0.04 -0.55 8.46 8.64 3df1E1 SER 91 HA 0.04 0.20 1.15 -0.75 4.49 5.13 3df1E1 SER 91 HB2 0.03 -0.12 -0.10 -0.04 3.95 3.73 3df1E1 SER 91 HB3 0.04 0.05 0.04 -0.04 3.93 4.02 3df1E1 ARG 92 H 0.07 0.33 0.06 -0.55 8.46 8.37 3df1E1 ARG 92 HA 0.06 0.13 0.76 -0.75 4.34 4.54 3df1E1 ARG 92 HB2 0.27 -0.12 0.05 -0.04 1.90 2.06 3df1E1 ARG 92 HB3 0.14 0.10 -0.02 -0.04 1.80 1.98 3df1E1 ARG 92 HG2 0.07 -0.11 -0.20 -0.04 1.67 1.40 3df1E1 ARG 92 HG3 0.11 -0.04 -0.10 -0.04 1.67 1.61 3df1E1 ARG 92 HD2 0.06 0.06 -0.12 -0.04 3.22 3.17 3df1E1 ARG 92 HD3 0.04 -0.01 -0.14 -0.04 3.22 3.07 3df1E1 VAL 93 H 0.02 0.87 0.37 -0.55 8.24 8.95 3df1E1 VAL 93 HA -0.10 0.04 1.05 -0.75 4.13 4.37 3df1E1 VAL 93 HB -0.04 0.05 -0.15 -0.04 2.12 1.93 3df1E1 VAL 93 HG13 -0.08 -0.04 -0.25 -0.04 0.97 0.56 3df1E1 VAL 93 HG23 -0.04 0.01 -0.32 -0.04 0.95 0.57 3df1E1 PHE 94 H -0.02 0.49 0.21 -0.55 8.34 8.47 3df1E1 PHE 94 HA -0.04 0.18 1.16 -0.75 4.62 5.16 3df1E1 PHE 94 HB2 0.04 -0.02 -0.00 -0.04 3.15 3.12 3df1E1 PHE 94 HB3 -0.12 0.16 0.27 -0.04 3.06 3.33 3df1E1 PHE 94 HD2 0.00 -0.08 0.00 -0.04 7.28 7.16 3df1E1 PHE 94 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 3df1E1 PHE 94 HZ 0.02 -0.03 -0.06 -0.04 7.32 7.20 3df1E1 MET 95 H -0.46 0.70 0.25 -0.55 8.47 8.41 3df1E1 MET 95 HA -0.31 0.06 0.93 -0.75 4.52 4.45 3df1E1 MET 95 HB2 -0.22 -0.04 -0.06 -0.04 2.15 1.79 3df1E1 MET 95 HB3 -0.27 -0.02 -0.06 -0.04 2.03 1.63 3df1E1 MET 95 HG2 -0.15 0.05 -0.10 -0.04 2.63 2.38 3df1E1 MET 95 HG3 -0.16 -0.05 -0.01 -0.04 2.56 2.30 3df1E1 MET 95 HE3 -0.11 0.00 -0.09 -0.04 2.10 1.87 3df1E1 GLN 96 H -0.24 0.16 0.05 -0.55 8.47 7.89 3df1E1 GLN 96 HA -0.25 0.08 0.61 -0.75 4.36 4.05 3df1E1 GLN 96 HB2 -0.34 0.10 -0.12 -0.04 2.15 1.76 3df1E1 GLN 96 HB3 -0.06 0.03 -0.10 -0.04 2.02 1.84 3df1E1 GLN 96 HG2 0.00 0.13 -0.29 -0.04 2.40 2.20 3df1E1 GLN 96 HG3 -0.01 0.00 0.07 -0.04 2.39 2.41 3df1E1 GLN 96 HE21 0.12 -0.04 -0.00 -0.04 6.97 7.01 3df1E1 GLN 96 HE22 0.08 0.02 0.02 -0.04 7.69 7.77 3df1E1 PRO 97 HA -0.05 0.02 0.62 -0.51 4.44 4.53 3df1E1 PRO 97 HB2 -0.01 0.12 -0.00 -0.04 2.28 2.34 3df1E1 PRO 97 HB3 -0.04 -0.03 0.12 -0.04 2.02 2.03 3df1E1 PRO 97 HG2 -0.00 0.04 0.06 -0.04 2.03 2.08 3df1E1 PRO 97 HG3 0.00 0.11 -0.09 -0.04 2.03 2.01 3df1E1 PRO 97 HD2 -0.07 0.13 0.14 -0.04 3.68 3.84 3df1E1 PRO 97 HD3 -0.12 0.10 -0.43 -0.04 3.65 3.16 3df1E1 ALA 98 H -0.01 0.44 0.33 -0.55 8.40 8.62 3df1E1 ALA 98 HA 0.01 0.16 0.86 -0.75 4.34 4.61 3df1E1 ALA 98 HB3 0.01 -0.02 -0.24 -0.04 1.41 1.11 3df1E1 SER 99 H 0.01 0.10 0.10 -0.55 8.46 8.12 3df1E1 SER 99 HA 0.01 0.09 0.43 -0.75 4.49 4.27 3df1E1 SER 99 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 3df1E1 SER 99 HB3 0.01 0.00 -0.01 -0.04 3.93 3.89 3df1E1 GLU 100 H 0.01 0.12 0.16 -0.55 8.60 8.34 3df1E1 GLU 100 HA 0.02 0.04 0.47 -0.75 4.29 4.06 3df1E1 GLU 100 HB2 0.01 0.00 0.17 -0.04 2.09 2.23 3df1E1 GLU 100 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 3df1E1 GLU 100 HG2 0.02 0.02 0.07 -0.04 2.34 2.41 3df1E1 GLU 100 HG3 0.01 -0.01 0.13 -0.04 2.34 2.43 3df1E1 GLY 101 H 0.02 0.12 0.19 -0.55 8.43 8.21 3df1E1 GLY 101 HA2 -0.00 0.02 0.34 -0.51 4.01 3.86 3df1E1 GLY 101 HA3 0.00 0.21 0.79 -0.51 4.01 4.50 3df1E1 THR 102 H 0.01 0.44 -0.19 -0.55 8.28 8.00 3df1E1 THR 102 HA 0.01 0.04 0.35 -0.75 4.39 4.04 3df1E1 THR 102 HB 0.01 0.03 -0.04 -0.04 4.32 4.29 3df1E1 THR 102 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.16 3df1E1 GLY 103 H 0.02 -0.15 -0.30 -0.55 8.43 7.46 3df1E1 GLY 103 HA2 0.03 0.08 0.35 -0.51 4.01 3.96 3df1E1 GLY 103 HA3 0.01 0.13 0.49 -0.51 4.01 4.13 3df1E1 ILE 104 H 0.02 0.10 0.23 -0.55 8.25 8.05 3df1E1 ILE 104 HA 0.00 0.02 0.86 -0.75 4.18 4.32 3df1E1 ILE 104 HB 0.01 0.15 -0.11 -0.04 1.89 1.90 3df1E1 ILE 104 HG12 -0.01 -0.08 -0.24 -0.04 1.49 1.12 3df1E1 ILE 104 HG13 -0.02 -0.04 -0.13 -0.04 1.21 0.99 3df1E1 ILE 104 HG23 0.01 -0.02 -0.01 -0.04 0.93 0.88 3df1E1 ILE 104 HD13 -0.02 0.01 -0.20 -0.04 0.88 0.63 3df1E1 ILE 105 H -0.01 0.34 0.15 -0.55 8.25 8.18 3df1E1 ILE 105 HA 0.00 0.08 0.77 -0.75 4.18 4.29 3df1E1 ILE 105 HB 0.01 -0.04 0.05 -0.04 1.89 1.87 3df1E1 ILE 105 HG12 0.01 0.19 0.04 -0.04 1.49 1.69 3df1E1 ILE 105 HG13 0.01 -0.16 0.38 -0.04 1.21 1.40 3df1E1 ILE 105 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 3df1E1 ILE 105 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 3df1E1 ALA 106 H -0.01 0.29 0.12 -0.55 8.40 8.26 3df1E1 ALA 106 HA -0.02 0.30 0.68 -0.75 4.34 4.55 3df1E1 ALA 106 HB3 -0.03 -0.04 -0.10 -0.04 1.41 1.20 3df1E1 GLY 107 H -0.03 0.14 0.16 -0.55 8.43 8.16 3df1E1 GLY 107 HA2 -0.01 0.18 0.43 -0.51 4.01 4.10 3df1E1 GLY 107 HA3 -0.02 0.06 0.41 -0.51 4.01 3.95 3df1E1 GLY 108 H -0.00 0.22 0.20 -0.55 8.43 8.29 3df1E1 GLY 108 HA2 -0.00 0.14 0.38 -0.51 4.01 4.02 3df1E1 GLY 108 HA3 -0.00 0.09 0.39 -0.51 4.01 3.97 3df1E1 ALA 109 H -0.01 -0.19 -0.91 -0.55 8.40 6.74 3df1E1 ALA 109 HA -0.01 0.27 0.84 -0.75 4.34 4.69 3df1E1 ALA 109 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.31 3df1E1 MET 110 H -0.02 0.11 -0.11 -0.55 8.47 7.90 3df1E1 MET 110 HA -0.04 0.17 0.56 -0.75 4.52 4.45 3df1E1 MET 110 HB2 -0.03 -0.16 0.16 -0.04 2.15 2.07 3df1E1 MET 110 HB3 -0.04 0.08 -0.12 -0.04 2.03 1.90 3df1E1 MET 110 HG2 -0.06 0.06 -0.11 -0.04 2.63 2.48 3df1E1 MET 110 HG3 -0.05 -0.01 -0.07 -0.04 2.56 2.39 3df1E1 MET 110 HE3 -0.06 -0.05 -0.02 -0.04 2.10 1.93 3df1E1 ARG 111 H -0.02 0.44 -0.11 -0.55 8.46 8.21 3df1E1 ARG 111 HA -0.03 0.03 0.20 -0.75 4.34 3.79 3df1E1 ARG 111 HB2 -0.01 0.06 -0.12 -0.04 1.90 1.79 3df1E1 ARG 111 HB3 -0.01 -0.04 -0.04 -0.04 1.80 1.66 3df1E1 ARG 111 HG2 -0.01 0.25 -0.10 -0.04 1.67 1.77 3df1E1 ARG 111 HG3 -0.01 -0.01 -0.24 -0.04 1.67 1.38 3df1E1 ARG 111 HD2 -0.00 -0.01 -0.08 -0.04 3.22 3.09 3df1E1 ARG 111 HD3 -0.00 0.01 -0.11 -0.04 3.22 3.08 3df1E1 ALA 112 H -0.01 0.09 -0.74 -0.55 8.40 7.19 3df1E1 ALA 112 HA -0.00 0.05 0.18 -0.75 4.34 3.82 3df1E1 ALA 112 HB3 -0.00 0.05 -0.11 -0.04 1.41 1.30 3df1E1 VAL 113 H -0.03 0.28 -0.31 -0.55 8.24 7.63 3df1E1 VAL 113 HA -0.01 0.08 0.44 -0.75 4.13 3.88 3df1E1 VAL 113 HB -0.06 0.03 -0.13 -0.04 2.12 1.92 3df1E1 VAL 113 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.84 3df1E1 VAL 113 HG23 -0.07 0.07 -0.05 -0.04 0.95 0.86 3df1E1 LEU 114 H -0.04 0.23 -0.15 -0.55 8.37 7.87 3df1E1 LEU 114 HA -0.06 0.03 0.23 -0.75 4.35 3.79 3df1E1 LEU 114 HB2 -0.04 0.03 -0.04 -0.04 1.64 1.55 3df1E1 LEU 114 HB3 -0.06 0.01 -0.10 -0.04 1.64 1.45 3df1E1 LEU 114 HG -0.06 0.06 -0.13 -0.04 1.64 1.48 3df1E1 LEU 114 HD13 -0.06 -0.03 -0.20 -0.04 0.93 0.60 3df1E1 LEU 114 HD23 -0.08 0.00 -0.14 -0.04 0.89 0.63 3df1E1 GLU 115 H -0.02 0.48 -0.57 -0.55 8.60 7.94 3df1E1 GLU 115 HA -0.02 0.20 0.46 -0.75 4.29 4.18 3df1E1 GLU 115 HB2 -0.00 -0.00 -0.04 -0.04 2.09 2.01 3df1E1 GLU 115 HB3 -0.00 0.06 0.06 -0.04 1.99 2.06 3df1E1 GLU 115 HG2 0.03 0.03 -0.02 -0.04 2.34 2.33 3df1E1 GLU 115 HG3 0.01 -0.05 -0.07 -0.04 2.34 2.20 3df1E1 VAL 116 H -0.01 0.34 -0.01 -0.55 8.24 8.01 3df1E1 VAL 116 HA -0.00 0.11 0.38 -0.75 4.13 3.87 3df1E1 VAL 116 HB 0.00 -0.05 0.23 -0.04 2.12 2.27 3df1E1 VAL 116 HG13 0.01 0.06 -0.01 -0.04 0.97 0.98 3df1E1 VAL 116 HG23 0.00 0.02 -0.10 -0.04 0.95 0.83 3df1E1 ALA 117 H -0.04 0.17 -1.05 -0.55 8.40 6.92 3df1E1 ALA 117 HA -0.04 0.05 0.54 -0.75 4.34 4.15 3df1E1 ALA 117 HB3 -0.06 0.02 -0.09 -0.04 1.41 1.24 3df1E1 GLY 118 H -0.10 0.48 -0.23 -0.55 8.43 8.04 3df1E1 GLY 118 HA2 -0.17 0.10 0.19 -0.51 4.01 3.62 3df1E1 GLY 118 HA3 -0.14 0.17 0.46 -0.51 4.01 4.00 3df1E1 VAL 119 H -0.16 0.14 -0.20 -0.55 8.24 7.46 3df1E1 VAL 119 HA -0.21 0.04 0.20 -0.75 4.13 3.41 3df1E1 VAL 119 HB -0.09 -0.02 -0.06 -0.04 2.12 1.90 3df1E1 VAL 119 HG13 -0.08 -0.04 -0.29 -0.04 0.97 0.53 3df1E1 VAL 119 HG23 -0.10 -0.00 -0.13 -0.04 0.95 0.68 3df1E1 HIS 120 H -0.11 0.53 0.29 -0.55 8.41 8.58 3df1E1 HIS 120 HA -0.01 0.19 0.93 -0.75 4.63 4.98 3df1E1 HIS 120 HB2 -0.01 -0.03 0.19 -0.04 3.26 3.37 3df1E1 HIS 120 HB3 -0.01 -0.10 0.06 -0.04 3.20 3.11 3df1E1 HIS 120 HD2 -0.01 -0.16 0.10 -0.04 6.97 6.86 3df1E1 HIS 120 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 3df1E1 ASN 121 H 0.05 0.55 0.21 -0.55 8.53 8.79 3df1E1 ASN 121 HA 0.03 0.29 0.66 -0.75 4.76 4.98 3df1E1 ASN 121 HB2 0.03 0.11 0.02 -0.04 2.88 2.99 3df1E1 ASN 121 HB3 0.02 0.05 -0.01 -0.04 2.79 2.82 3df1E1 ASN 121 HD21 0.05 0.01 0.07 -0.04 7.03 7.11 3df1E1 ASN 121 HD22 0.05 0.14 -0.05 -0.04 7.74 7.84 3df1E1 VAL 122 H -0.00 0.50 0.12 -0.55 8.24 8.31 3df1E1 VAL 122 HA -0.02 0.10 0.70 -0.75 4.13 4.16 3df1E1 VAL 122 HB -0.06 -0.07 -0.03 -0.04 2.12 1.92 3df1E1 VAL 122 HG13 -0.06 0.03 -0.17 -0.04 0.97 0.74 3df1E1 VAL 122 HG23 -0.04 -0.04 -0.25 -0.04 0.95 0.58 3df1E1 LEU 123 H -0.02 0.44 0.08 -0.55 8.37 8.32 3df1E1 LEU 123 HA 0.01 0.24 0.96 -0.75 4.35 4.81 3df1E1 LEU 123 HB2 0.05 -0.00 0.19 -0.04 1.64 1.84 3df1E1 LEU 123 HB3 0.03 0.05 0.01 -0.04 1.64 1.68 3df1E1 LEU 123 HG 0.02 -0.08 -0.13 -0.04 1.64 1.41 3df1E1 LEU 123 HD13 0.05 0.03 -0.06 -0.04 0.93 0.91 3df1E1 LEU 123 HD23 0.04 0.00 -0.03 -0.04 0.89 0.86 3df1E1 ALA 124 H -0.02 0.08 -0.05 -0.55 8.40 7.87 3df1E1 ALA 124 HA 0.02 0.19 0.79 -0.75 4.34 4.59 3df1E1 ALA 124 HB3 -0.09 -0.04 0.12 -0.04 1.41 1.35 3df1E1 LYS 125 H 0.10 0.84 0.43 -0.55 8.42 9.24 3df1E1 LYS 125 HA -0.06 -0.03 0.69 -0.75 4.32 4.16 3df1E1 LYS 125 HB2 0.01 0.11 -0.04 -0.04 1.87 1.91 3df1E1 LYS 125 HB3 0.06 0.03 -0.03 -0.04 1.79 1.80 3df1E1 LYS 125 HG2 0.04 -0.00 -0.09 -0.04 1.46 1.36 3df1E1 LYS 125 HG3 -0.56 -0.04 -0.39 -0.04 1.46 0.43 3df1E1 LYS 125 HD2 -0.18 -0.27 0.14 -0.04 1.69 1.35 3df1E1 LYS 125 HD3 -0.04 -0.01 0.05 -0.04 1.68 1.64 3df1E1 LYS 125 HE2 0.10 -0.03 -0.06 -0.04 2.99 2.96 3df1E1 LYS 125 HE3 0.02 -0.06 -0.29 -0.04 2.99 2.62 3df1E1 ALA 126 H -0.18 0.16 0.21 -0.55 8.40 8.04 3df1E1 ALA 126 HA -0.44 0.24 1.19 -0.75 4.34 4.58 3df1E1 ALA 126 HB3 -0.10 -0.02 -0.06 -0.04 1.41 1.19 3df1E1 TYR 127 H -0.26 0.61 0.29 -0.55 8.29 8.37 3df1E1 TYR 127 HA 0.01 0.19 0.87 -0.75 4.56 4.87 3df1E1 TYR 127 HB2 0.00 -0.01 0.09 -0.04 3.06 3.10 3df1E1 TYR 127 HB3 -0.00 -0.01 0.14 -0.04 2.98 3.06 3df1E1 TYR 127 HD2 0.00 0.00 -0.08 -0.04 7.15 7.03 3df1E1 TYR 127 HE2 -0.03 0.02 -0.11 -0.04 6.85 6.69 3df1E1 GLY 128 H 0.16 0.12 0.14 -0.55 8.43 8.30 3df1E1 GLY 128 HA2 0.06 -0.00 0.39 -0.51 4.01 3.95 3df1E1 GLY 128 HA3 0.07 0.08 0.67 -0.51 4.01 4.33 3df1E1 SER 129 H 0.04 0.77 0.56 -0.55 8.46 9.29 3df1E1 SER 129 HA 0.02 0.06 0.72 -0.75 4.49 4.54 3df1E1 SER 129 HB2 0.02 0.04 0.08 -0.04 3.95 4.05 3df1E1 SER 129 HB3 0.03 -0.04 -0.21 -0.04 3.93 3.66 3df1E1 THR 130 H 0.01 0.13 0.11 -0.55 8.28 7.99 3df1E1 THR 130 HA 0.00 0.27 0.77 -0.75 4.39 4.67 3df1E1 THR 130 HB 0.00 -0.05 0.10 -0.04 4.32 4.33 3df1E1 THR 130 HG23 0.01 0.05 -0.15 -0.04 1.22 1.10 3df1E1 ASN 131 H 0.01 0.02 -0.16 -0.55 8.53 7.85 3df1E1 ASN 131 HA -0.00 0.14 0.36 -0.75 4.76 4.50 3df1E1 ASN 131 HB2 0.00 0.04 0.07 -0.04 2.88 2.95 3df1E1 ASN 131 HB3 0.00 -0.07 -0.04 -0.04 2.79 2.65 3df1E1 ASN 131 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.99 3df1E1 ASN 131 HD22 0.00 0.03 0.01 -0.04 7.74 7.74 3df1E1 PRO 132 HA -0.03 0.07 0.41 -0.51 4.44 4.38 3df1E1 PRO 132 HB2 -0.03 0.08 -0.01 -0.04 2.28 2.27 3df1E1 PRO 132 HB3 -0.01 0.11 0.07 -0.04 2.02 2.14 3df1E1 PRO 132 HG2 -0.05 -0.22 0.11 -0.04 2.03 1.83 3df1E1 PRO 132 HG3 -0.01 0.13 0.03 -0.04 2.03 2.13 3df1E1 PRO 132 HD2 -0.01 0.06 0.19 -0.04 3.68 3.87 3df1E1 PRO 132 HD3 -0.01 0.22 0.18 -0.04 3.65 4.01 3df1E1 ILE 133 H -0.10 0.16 -0.05 -0.55 8.25 7.72 3df1E1 ILE 133 HA -0.17 0.10 0.25 -0.75 4.18 3.60 3df1E1 ILE 133 HB -0.12 -0.05 -0.07 -0.04 1.89 1.61 3df1E1 ILE 133 HG12 -0.68 0.07 -0.01 -0.04 1.49 0.83 3df1E1 ILE 133 HG13 -0.21 -0.09 0.03 -0.04 1.21 0.91 3df1E1 ILE 133 HG23 -0.24 0.03 -0.10 -0.04 0.93 0.59 3df1E1 ILE 133 HD13 -0.22 0.01 -0.06 -0.04 0.88 0.56 3df1E1 ASN 134 H -0.03 0.01 -0.84 -0.55 8.53 7.13 3df1E1 ASN 134 HA 0.00 0.17 0.74 -0.75 4.76 4.92 3df1E1 ASN 134 HB2 0.02 0.00 -0.07 -0.04 2.88 2.80 3df1E1 ASN 134 HB3 0.08 0.04 -0.08 -0.04 2.79 2.79 3df1E1 ASN 134 HD21 0.04 0.04 -0.08 -0.04 7.03 7.00 3df1E1 ASN 134 HD22 0.03 -0.04 -0.08 -0.04 7.74 7.61 3df1E1 VAL 135 H -0.02 0.57 0.05 -0.55 8.24 8.29 3df1E1 VAL 135 HA -0.02 0.05 0.30 -0.75 4.13 3.70 3df1E1 VAL 135 HB -0.03 -0.01 0.07 -0.04 2.12 2.10 3df1E1 VAL 135 HG13 -0.04 -0.03 -0.34 -0.04 0.97 0.52 3df1E1 VAL 135 HG23 -0.01 0.06 -0.20 -0.04 0.95 0.76 3df1E1 VAL 136 H -0.04 0.39 -0.07 -0.55 8.24 7.97 3df1E1 VAL 136 HA -0.08 0.01 0.27 -0.75 4.13 3.58 3df1E1 VAL 136 HB -0.02 0.03 0.01 -0.04 2.12 2.09 3df1E1 VAL 136 HG13 -0.01 0.09 -0.15 -0.04 0.97 0.86 3df1E1 VAL 136 HG23 -0.06 0.01 -0.22 -0.04 0.95 0.63 3df1E1 ARG 137 H -0.11 0.23 -0.45 -0.55 8.46 7.57 3df1E1 ARG 137 HA -0.47 0.04 0.32 -0.75 4.34 3.47 3df1E1 ARG 137 HB2 -0.15 0.08 0.09 -0.04 1.90 1.88 3df1E1 ARG 137 HB3 -0.33 0.10 0.06 -0.04 1.80 1.59 3df1E1 ARG 137 HG2 -0.58 -0.01 -0.17 -0.04 1.67 0.87 3df1E1 ARG 137 HG3 -0.27 -0.00 0.02 -0.04 1.67 1.38 3df1E1 ARG 137 HD2 -1.23 -0.05 -0.00 -0.04 3.22 1.90 3df1E1 ARG 137 HD3 -0.43 -0.01 -0.01 -0.04 3.22 2.73 3df1E1 ALA 138 H -0.09 0.55 -0.22 -0.55 8.40 8.10 3df1E1 ALA 138 HA -0.01 0.05 0.23 -0.75 4.34 3.86 3df1E1 ALA 138 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 3df1E1 THR 139 H -0.10 0.71 -0.17 -0.55 8.28 8.18 3df1E1 THR 139 HA -0.08 -0.07 0.25 -0.75 4.39 3.73 3df1E1 THR 139 HB -0.11 0.16 0.05 -0.04 4.32 4.38 3df1E1 THR 139 HG23 -0.08 -0.02 -0.11 -0.04 1.22 0.97 3df1E1 ILE 140 H -0.21 0.67 -0.19 -0.55 8.25 7.97 3df1E1 ILE 140 HA -0.15 -0.00 0.34 -0.75 4.18 3.61 3df1E1 ILE 140 HB -0.43 0.13 0.08 -0.04 1.89 1.64 3df1E1 ILE 140 HG12 -0.23 -0.05 -0.12 -0.04 1.49 1.04 3df1E1 ILE 140 HG13 -0.31 0.18 -0.06 -0.04 1.21 0.98 3df1E1 ILE 140 HG23 -0.26 -0.00 -0.19 -0.04 0.93 0.44 3df1E1 ILE 140 HD13 -0.90 0.00 -0.22 -0.04 0.88 -0.28 3df1E1 ASP 141 H -0.15 0.57 -0.14 -0.55 8.40 8.14 3df1E1 ASP 141 HA -0.07 0.03 0.31 -0.75 4.63 4.15 3df1E1 ASP 141 HB2 -0.04 0.07 0.14 -0.04 2.71 2.84 3df1E1 ASP 141 HB3 -0.03 0.04 0.17 -0.04 2.70 2.83 3df1E1 GLY 142 H -0.07 0.44 -0.39 -0.55 8.43 7.86 3df1E1 GLY 142 HA2 -0.06 -0.01 0.32 -0.51 4.01 3.75 3df1E1 GLY 142 HA3 -0.08 -0.05 0.25 -0.51 4.01 3.62 3df1E1 LEU 143 H -0.09 0.37 -0.16 -0.55 8.37 7.94 3df1E1 LEU 143 HA -0.09 -0.04 0.40 -0.75 4.35 3.87 3df1E1 LEU 143 HB2 -0.08 0.17 0.10 -0.04 1.64 1.79 3df1E1 LEU 143 HB3 -0.07 -0.01 -0.04 -0.04 1.64 1.48 3df1E1 LEU 143 HG -0.10 0.10 0.05 -0.04 1.64 1.64 3df1E1 LEU 143 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.66 3df1E1 LEU 143 HD23 -0.09 -0.02 -0.09 -0.04 0.89 0.64 3df1E1 GLU 144 H -0.06 0.58 -0.18 -0.55 8.60 8.38 3df1E1 GLU 144 HA -0.03 0.02 0.30 -0.75 4.29 3.82 3df1E1 GLU 144 HB2 -0.04 0.08 0.07 -0.04 2.09 2.16 3df1E1 GLU 144 HB3 -0.02 -0.06 0.16 -0.04 1.99 2.03 3df1E1 GLU 144 HG2 -0.03 -0.04 -0.06 -0.04 2.34 2.17 3df1E1 GLU 144 HG3 -0.07 0.10 -0.08 -0.04 2.34 2.25 3df1E1 ASN 145 H -0.03 0.18 -1.08 -0.55 8.53 7.05 3df1E1 ASN 145 HA 0.01 0.12 0.90 -0.75 4.76 5.03 3df1E1 ASN 145 HB2 -0.01 0.09 -0.15 -0.04 2.88 2.77 3df1E1 ASN 145 HB3 -0.02 0.02 0.07 -0.04 2.79 2.82 3df1E1 ASN 145 HD21 0.02 -0.06 -0.00 -0.04 7.03 6.94 3df1E1 ASN 145 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 3df1E1 MET 146 H -0.04 0.30 0.19 -0.55 8.47 8.38 3df1E1 MET 146 HA 0.13 -0.07 0.38 -0.75 4.52 4.20 3df1E1 MET 146 HB2 -0.05 -0.07 0.06 -0.04 2.15 2.05 3df1E1 MET 146 HB3 -0.20 -0.02 0.14 -0.04 2.03 1.91 3df1E1 MET 146 HG2 -0.05 0.40 0.35 -0.04 2.63 3.29 3df1E1 MET 146 HG3 -0.01 -0.02 0.16 -0.04 2.56 2.65 3df1E1 MET 146 HE3 -0.06 0.08 0.19 -0.04 2.10 2.26 3df1E1 ASN 147 H 0.35 0.04 0.21 -0.55 8.53 8.58 3df1E1 ASN 147 HA 0.04 0.09 0.60 -0.75 4.76 4.75 3df1E1 ASN 147 HB2 -0.08 -0.04 0.07 -0.04 2.88 2.80 3df1E1 ASN 147 HB3 -0.02 -0.06 0.05 -0.04 2.79 2.72 3df1E1 ASN 147 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 3df1E1 ASN 147 HD22 -0.00 -0.07 0.00 -0.04 7.74 7.63 3df1E1 SER 148 H 0.01 0.10 0.22 -0.55 8.46 8.24 3df1E1 SER 148 HA 0.02 0.28 0.80 -0.75 4.49 4.84 3df1E1 SER 148 HB2 0.01 -0.02 0.13 -0.04 3.95 4.02 3df1E1 SER 148 HB3 0.01 0.15 0.10 -0.04 3.93 4.15 3df1E1 PRO 149 HA -0.03 0.11 0.47 -0.51 4.44 4.48 3df1E1 PRO 149 HB2 -0.01 0.05 0.02 -0.04 2.28 2.31 3df1E1 PRO 149 HB3 -0.01 0.11 0.14 -0.04 2.02 2.21 3df1E1 PRO 149 HG2 -0.00 -0.06 0.12 -0.04 2.03 2.05 3df1E1 PRO 149 HG3 0.00 0.12 0.11 -0.04 2.03 2.21 3df1E1 PRO 149 HD2 0.01 0.08 0.26 -0.04 3.68 3.99 3df1E1 PRO 149 HD3 0.00 0.27 0.24 -0.04 3.65 4.13 3df1E1 GLU 150 H -0.00 0.15 -0.14 -0.55 8.60 8.06 3df1E1 GLU 150 HA -0.00 0.14 0.47 -0.75 4.29 4.13 3df1E1 GLU 150 HB2 -0.00 0.05 0.06 -0.04 2.09 2.16 3df1E1 GLU 150 HB3 -0.00 0.03 0.07 -0.04 1.99 2.05 3df1E1 GLU 150 HG2 -0.00 -0.03 -0.12 -0.04 2.34 2.14 3df1E1 GLU 150 HG3 -0.00 0.06 -0.06 -0.04 2.34 2.30 3df1E1 MET 151 H -0.01 0.13 -0.43 -0.55 8.47 7.62 3df1E1 MET 151 HA -0.00 0.12 0.60 -0.75 4.52 4.49 3df1E1 MET 151 HB2 -0.00 -0.10 0.14 -0.04 2.15 2.15 3df1E1 MET 151 HB3 -0.00 0.08 0.07 -0.04 2.03 2.13 3df1E1 MET 151 HG2 0.00 0.00 0.04 -0.04 2.63 2.63 3df1E1 MET 151 HG3 0.00 0.06 0.04 -0.04 2.56 2.62 3df1E1 MET 151 HE3 0.00 0.02 -0.00 -0.04 2.10 2.08 3df1E1 VAL 152 H -0.02 0.54 0.02 -0.55 8.24 8.24 3df1E1 VAL 152 HA -0.02 0.03 0.36 -0.75 4.13 3.75 3df1E1 VAL 152 HB -0.03 0.07 0.12 -0.04 2.12 2.24 3df1E1 VAL 152 HG13 -0.03 0.00 -0.11 -0.04 0.97 0.79 3df1E1 VAL 152 HG23 -0.06 0.07 -0.07 -0.04 0.95 0.85 3df1E1 ALA 153 H -0.01 0.36 -0.32 -0.55 8.40 7.88 3df1E1 ALA 153 HA -0.01 0.09 0.28 -0.75 4.34 3.95 3df1E1 ALA 153 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 3df1E1 ALA 154 H -0.01 0.23 -0.36 -0.55 8.40 7.72 3df1E1 ALA 154 HA -0.00 -0.06 0.36 -0.75 4.34 3.88 3df1E1 ALA 154 HB3 -0.00 0.03 0.14 -0.04 1.41 1.53 3df1E1 LYS 155 H -0.01 0.73 -0.07 -0.55 8.42 8.52 3df1E1 LYS 155 HA -0.00 -0.04 0.35 -0.75 4.32 3.88 3df1E1 LYS 155 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 3df1E1 LYS 155 HB3 -0.01 0.12 0.15 -0.04 1.79 2.01 3df1E1 LYS 155 HG2 -0.00 0.02 -0.23 -0.04 1.46 1.21 3df1E1 LYS 155 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.39 3df1E1 LYS 155 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 3df1E1 LYS 155 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 3df1E1 LYS 155 HE2 -0.01 0.10 0.04 -0.04 2.99 3.07 3df1E1 LYS 155 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3df1E1 ARG 156 H -0.01 0.51 -0.24 -0.55 8.46 8.17 3df1E1 ARG 156 HA -0.00 0.13 0.85 -0.75 4.34 4.56 3df1E1 ARG 156 HB2 -0.01 -0.05 0.21 -0.04 1.90 2.02 3df1E1 ARG 156 HB3 -0.01 -0.07 0.04 -0.04 1.80 1.73 3df1E1 ARG 156 HG2 -0.01 0.47 0.14 -0.04 1.67 2.22 3df1E1 ARG 156 HG3 -0.01 -0.09 0.06 -0.04 1.67 1.60 3df1E1 ARG 156 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 3df1E1 ARG 156 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.18 3df1E1 GLY 157 H -0.00 0.36 -0.53 -0.55 8.43 7.72 3df1E1 GLY 157 HA2 -0.00 0.10 0.90 -0.51 4.01 4.50 3df1E1 GLY 157 HA3 -0.00 -0.01 0.38 -0.51 4.01 3.86 3df1E1 LYS 158 H -0.00 0.13 0.06 -0.55 8.42 8.05 3df1E1 LYS 158 HA -0.00 0.00 0.21 -0.75 4.32 3.78 3df1E1 LYS 158 HB2 -0.00 0.29 0.05 -0.04 1.87 2.17 3df1E1 LYS 158 HB3 -0.00 -0.05 0.10 -0.04 1.79 1.79 3df1E1 LYS 158 HG2 -0.00 -0.04 -0.01 -0.04 1.46 1.36 3df1E1 LYS 158 HG3 -0.00 -0.04 0.00 -0.04 1.46 1.38 3df1E1 LYS 158 HD2 -0.00 0.06 -0.03 -0.04 1.69 1.68 3df1E1 LYS 158 HD3 -0.00 -0.18 -0.48 -0.04 1.68 0.98 3df1E1 LYS 158 HE2 -0.00 0.03 -0.07 -0.04 2.99 2.91 3df1E1 LYS 158 HE3 -0.00 -0.10 -0.01 -0.04 2.99 2.84