============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 4 0.900 37.102 52.908 8.331 -99.200 -91.000 PHE 5 1.000 35.184 46.938 11.983 -99.200 -91.000 PHE 10 1.000 38.876 32.456 0.582 -99.200 -91.000 HIS 20 0.900 32.947 37.567 -6.558 -99.200 -91.000 HIS 22 0.900 35.586 43.472 -6.299 -99.200 -91.000 HIS 33 0.900 27.574 46.743 2.535 -99.200 -91.000 TYR 59 0.840 35.707 24.830 10.853 -99.200 -91.000 HIS 83 0.900 43.478 32.605 8.672 -99.200 -91.000 HIS 93 0.900 36.421 51.695 2.818 -99.200 -91.000 HIS 95 0.900 38.783 46.693 2.905 -99.200 -91.000 PHE 98 1.000 36.019 40.882 11.685 -99.200 -91.000 TYR 100 0.840 33.107 34.794 9.404 -99.200 -91.000 TYR 101 0.840 39.010 29.273 5.468 -99.200 -91.000 PHE 107 1.000 31.157 21.454 -8.065 -99.200 -91.000 TRP 121 1.040 31.955 26.021 -8.344 -99.200 -91.000 TRP6 121 1.020 31.607 25.977 -6.008 -99.200 -91.000 TYR 122 0.840 39.581 29.067 -9.583 -99.200 -91.000 HIS 131 0.900 49.346 32.208 -15.196 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f6aA1 LEU 1 HA 0.05 -0.03 0.15 -0.75 4.35 3.76 3f6aA1 LEU 1 HB2 0.06 -0.01 0.06 -0.04 1.64 1.71 3f6aA1 LEU 1 HB3 0.08 -0.01 -0.01 -0.04 1.64 1.65 3f6aA1 LEU 1 HG 0.03 -0.01 0.12 -0.04 1.64 1.74 3f6aA1 LEU 1 HD13 0.02 -0.00 0.05 -0.04 0.93 0.96 3f6aA1 LEU 1 HD23 0.03 -0.00 0.00 -0.04 0.89 0.88 3f6aA1 ASN 2 H 0.27 0.28 0.15 -0.55 8.53 8.68 3f6aA1 ASN 2 HA 0.01 0.18 0.90 -0.75 4.76 5.09 3f6aA1 ASN 2 HB2 0.05 0.02 -0.04 -0.04 2.88 2.87 3f6aA1 ASN 2 HB3 -0.39 -0.00 -0.09 -0.04 2.79 2.27 3f6aA1 ASN 2 HD21 -0.08 -0.00 0.00 -0.04 7.03 6.91 3f6aA1 ASN 2 HD22 -0.29 0.01 -0.04 -0.04 7.74 7.38 3f6aA1 ARG 3 H -0.12 0.16 0.11 -0.55 8.46 8.07 3f6aA1 ARG 3 HA 0.13 0.09 0.46 -0.75 4.34 4.26 3f6aA1 ARG 3 HB2 -0.04 0.04 0.28 -0.04 1.90 2.14 3f6aA1 ARG 3 HB3 0.03 0.03 0.16 -0.04 1.80 1.98 3f6aA1 ARG 3 HG2 -0.06 0.02 0.09 -0.04 1.67 1.68 3f6aA1 ARG 3 HG3 -0.06 -0.02 0.16 -0.04 1.67 1.70 3f6aA1 ARG 3 HD2 -0.17 0.02 0.04 -0.04 3.22 3.07 3f6aA1 ARG 3 HD3 -0.36 -0.08 0.01 -0.04 3.22 2.76 3f6aA1 HIS 4 H 0.19 0.82 0.08 -0.55 8.41 8.96 3f6aA1 HIS 4 HA 0.10 0.24 0.82 -0.75 4.63 5.04 3f6aA1 HIS 4 HB2 -0.24 0.02 0.07 -0.04 3.26 3.07 3f6aA1 HIS 4 HB3 -0.19 -0.05 0.23 -0.04 3.20 3.14 3f6aA1 HIS 4 HD2 -0.01 0.13 -0.07 -0.04 6.97 6.97 3f6aA1 HIS 4 HE1 -0.02 -0.03 -0.05 -0.04 7.75 7.61 3f6aA1 PHE 5 H 0.29 0.16 -0.13 -0.55 8.34 8.10 3f6aA1 PHE 5 HA 0.02 0.26 1.14 -0.75 4.62 5.29 3f6aA1 PHE 5 HB2 0.10 -0.04 0.13 -0.04 3.15 3.30 3f6aA1 PHE 5 HB3 0.11 0.03 0.04 -0.04 3.06 3.20 3f6aA1 PHE 5 HD2 -0.02 0.03 0.06 -0.04 7.28 7.31 3f6aA1 PHE 5 HE2 0.10 -0.01 0.04 -0.04 7.38 7.47 3f6aA1 PHE 5 HZ 0.09 0.01 0.01 -0.04 7.32 7.39 3f6aA1 THR 6 H 0.08 0.74 0.43 -0.55 8.28 8.99 3f6aA1 THR 6 HA 0.15 0.12 0.91 -0.75 4.39 4.82 3f6aA1 THR 6 HB 0.07 0.03 -0.03 -0.04 4.32 4.35 3f6aA1 THR 6 HG23 -0.06 -0.01 -0.33 -0.04 1.22 0.78 3f6aA1 VAL 7 H 0.13 0.55 0.34 -0.55 8.24 8.71 3f6aA1 VAL 7 HA 0.28 0.18 1.07 -0.75 4.13 4.90 3f6aA1 VAL 7 HB 0.24 0.06 0.11 -0.04 2.12 2.48 3f6aA1 VAL 7 HG13 0.27 0.02 -0.11 -0.04 0.97 1.10 3f6aA1 VAL 7 HG23 0.06 0.01 -0.22 -0.04 0.95 0.76 3f6aA1 SER 8 H 0.28 0.63 0.38 -0.55 8.46 9.20 3f6aA1 SER 8 HA 0.04 0.35 0.90 -0.75 4.49 5.03 3f6aA1 SER 8 HB2 0.19 -0.12 -0.07 -0.04 3.95 3.91 3f6aA1 SER 8 HB3 0.02 0.04 -0.04 -0.04 3.93 3.90 3f6aA1 VAL 9 H -0.09 0.73 0.18 -0.55 8.24 8.52 3f6aA1 VAL 9 HA 0.24 0.28 1.05 -0.75 4.13 4.93 3f6aA1 VAL 9 HB -0.01 -0.03 -0.06 -0.04 2.12 1.98 3f6aA1 VAL 9 HG13 0.13 -0.01 -0.31 -0.04 0.97 0.73 3f6aA1 VAL 9 HG23 0.04 0.03 -0.33 -0.04 0.95 0.65 3f6aA1 PHE 10 H 0.49 0.61 0.35 -0.55 8.34 9.23 3f6aA1 PHE 10 HA 0.04 0.19 0.89 -0.75 4.62 4.99 3f6aA1 PHE 10 HB2 0.19 -0.05 0.27 -0.04 3.15 3.52 3f6aA1 PHE 10 HB3 -0.04 0.02 0.08 -0.04 3.06 3.08 3f6aA1 PHE 10 HD2 0.17 0.02 -0.01 -0.04 7.28 7.42 3f6aA1 PHE 10 HE2 0.08 -0.00 -0.03 -0.04 7.38 7.39 3f6aA1 PHE 10 HZ 0.05 -0.07 0.02 -0.04 7.32 7.28 3f6aA1 ILE 11 H 0.04 0.27 0.20 -0.55 8.25 8.22 3f6aA1 ILE 11 HA 0.17 0.19 0.78 -0.75 4.18 4.56 3f6aA1 ILE 11 HB 0.01 -0.01 0.05 -0.04 1.89 1.90 3f6aA1 ILE 11 HG12 0.09 -0.04 -0.33 -0.04 1.49 1.17 3f6aA1 ILE 11 HG13 0.02 0.01 -0.34 -0.04 1.21 0.85 3f6aA1 ILE 11 HG23 0.23 -0.00 -0.41 -0.04 0.93 0.71 3f6aA1 ILE 11 HD13 -0.00 0.01 -0.17 -0.04 0.88 0.68 3f6aA1 VAL 12 H 0.18 0.67 0.41 -0.55 8.24 8.96 3f6aA1 VAL 12 HA 0.37 0.30 1.15 -0.75 4.13 5.19 3f6aA1 VAL 12 HB 0.10 -0.02 0.16 -0.04 2.12 2.32 3f6aA1 VAL 12 HG13 0.09 0.03 -0.32 -0.04 0.97 0.73 3f6aA1 VAL 12 HG23 0.08 -0.00 -0.35 -0.04 0.95 0.64 3f6aA1 CYS 13 H 0.29 0.66 0.21 -0.55 8.50 9.11 3f6aA1 CYS 13 HA -0.13 0.24 0.90 -0.75 4.58 4.84 3f6aA1 CYS 13 HB2 -0.49 0.03 -0.26 -0.04 2.97 2.21 3f6aA1 CYS 13 HB3 -1.06 -0.07 -0.02 -0.04 2.97 1.77 3f6aA1 LYS 14 H -0.13 0.20 0.11 -0.55 8.42 8.04 3f6aA1 LYS 14 HA -0.06 0.05 0.40 -0.75 4.32 3.95 3f6aA1 LYS 14 HB2 -0.03 -0.01 0.15 -0.04 1.87 1.94 3f6aA1 LYS 14 HB3 -0.15 0.02 0.08 -0.04 1.79 1.70 3f6aA1 LYS 14 HG2 -0.54 -0.03 -0.44 -0.04 1.46 0.41 3f6aA1 LYS 14 HG3 0.08 0.03 0.21 -0.04 1.46 1.73 3f6aA1 LYS 14 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 3f6aA1 LYS 14 HD3 0.31 -0.00 -0.03 -0.04 1.68 1.92 3f6aA1 LYS 14 HE2 0.05 0.04 0.06 -0.04 2.99 3.10 3f6aA1 LYS 14 HE3 0.08 0.00 0.01 -0.04 2.99 3.04 3f6aA1 ASP 15 H 0.08 0.06 0.27 -0.55 8.40 8.26 3f6aA1 ASP 15 HA 0.06 0.42 1.03 -0.75 4.63 5.39 3f6aA1 ASP 15 HB2 0.06 -0.05 0.13 -0.04 2.71 2.81 3f6aA1 ASP 15 HB3 0.05 -0.08 0.23 -0.04 2.70 2.86 3f6aA1 LYS 16 H 0.19 0.62 0.01 -0.55 8.42 8.68 3f6aA1 LYS 16 HA 0.22 0.30 0.90 -0.75 4.32 4.98 3f6aA1 LYS 16 HB2 0.43 -0.00 -0.06 -0.04 1.87 2.19 3f6aA1 LYS 16 HB3 0.37 -0.06 -0.15 -0.04 1.79 1.90 3f6aA1 LYS 16 HG2 0.10 0.09 -0.38 -0.04 1.46 1.23 3f6aA1 LYS 16 HG3 0.14 -0.10 -0.32 -0.04 1.46 1.13 3f6aA1 LYS 16 HD2 -0.38 0.00 -0.15 -0.04 1.69 1.13 3f6aA1 LYS 16 HD3 -0.00 0.02 -0.35 -0.04 1.68 1.31 3f6aA1 LYS 16 HE2 -0.02 -0.05 -0.08 -0.04 2.99 2.79 3f6aA1 LYS 16 HE3 -0.11 -0.02 -0.08 -0.04 2.99 2.74 3f6aA1 VAL 17 H 0.36 0.48 0.35 -0.55 8.24 8.88 3f6aA1 VAL 17 HA 0.41 0.35 1.10 -0.75 4.13 5.23 3f6aA1 VAL 17 HB 0.16 0.01 -0.12 -0.04 2.12 2.12 3f6aA1 VAL 17 HG13 0.17 0.03 -0.03 -0.04 0.97 1.10 3f6aA1 VAL 17 HG23 0.21 0.02 -0.10 -0.04 0.95 1.04 3f6aA1 LEU 18 H -0.04 0.51 0.34 -0.55 8.37 8.64 3f6aA1 LEU 18 HA -0.49 0.27 0.97 -0.75 4.35 4.35 3f6aA1 LEU 18 HB2 -2.41 -0.03 -0.03 -0.04 1.64 -0.87 3f6aA1 LEU 18 HB3 -0.57 -0.07 0.16 -0.04 1.64 1.12 3f6aA1 LEU 18 HG -0.41 0.01 -0.39 -0.04 1.64 0.81 3f6aA1 LEU 18 HD13 -0.80 0.02 -0.09 -0.04 0.93 0.02 3f6aA1 LEU 18 HD23 -0.35 -0.01 -0.12 -0.04 0.89 0.36 3f6aA1 LEU 19 H -0.13 0.53 0.42 -0.55 8.37 8.64 3f6aA1 LEU 19 HA -0.11 0.17 0.80 -0.75 4.35 4.46 3f6aA1 LEU 19 HB2 0.14 -0.10 -0.02 -0.04 1.64 1.63 3f6aA1 LEU 19 HB3 0.01 0.20 0.01 -0.04 1.64 1.82 3f6aA1 LEU 19 HG 0.00 -0.05 -0.45 -0.04 1.64 1.10 3f6aA1 LEU 19 HD13 -0.41 -0.02 -0.11 -0.04 0.93 0.35 3f6aA1 LEU 19 HD23 0.00 0.02 -0.13 -0.04 0.89 0.74 3f6aA1 HIS 20 H 0.25 1.00 0.36 -0.55 8.41 9.47 3f6aA1 HIS 20 HA -0.03 0.14 0.97 -0.75 4.63 4.96 3f6aA1 HIS 20 HB2 -0.04 0.02 -0.00 -0.04 3.26 3.19 3f6aA1 HIS 20 HB3 -0.08 -0.07 -0.20 -0.04 3.20 2.81 3f6aA1 HIS 20 HD2 -0.05 0.05 -0.02 -0.04 6.97 6.90 3f6aA1 HIS 20 HE1 0.05 0.08 -0.09 -0.04 7.75 7.74 3f6aA1 LEU 21 H -0.01 0.43 0.22 -0.55 8.37 8.47 3f6aA1 LEU 21 HA -0.02 0.22 0.56 -0.75 4.35 4.35 3f6aA1 LEU 21 HB2 -0.01 0.04 0.15 -0.04 1.64 1.78 3f6aA1 LEU 21 HB3 -0.05 -0.08 0.18 -0.04 1.64 1.64 3f6aA1 LEU 21 HG 0.01 0.03 0.04 -0.04 1.64 1.69 3f6aA1 LEU 21 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 3f6aA1 LEU 21 HD23 -0.01 0.02 0.02 -0.04 0.89 0.87 3f6aA1 HIS 22 H -0.00 0.61 0.48 -0.55 8.41 8.95 3f6aA1 HIS 22 HA -0.36 0.04 0.34 -0.75 4.63 3.90 3f6aA1 HIS 22 HB2 -0.09 0.11 0.24 -0.04 3.26 3.49 3f6aA1 HIS 22 HB3 -0.07 0.01 0.12 -0.04 3.20 3.21 3f6aA1 HIS 22 HD2 -0.05 0.07 -0.16 -0.04 6.97 6.78 3f6aA1 HIS 22 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.63 3f6aA1 LYS 23 H -0.02 -0.04 -0.37 -0.55 8.42 7.44 3f6aA1 LYS 23 HA -0.03 -0.13 0.27 -0.75 4.32 3.67 3f6aA1 LYS 23 HB2 -0.06 -0.11 0.06 -0.04 1.87 1.72 3f6aA1 LYS 23 HB3 -0.13 0.12 -0.29 -0.04 1.79 1.46 3f6aA1 LYS 23 HG2 -0.22 0.46 0.31 -0.04 1.46 1.97 3f6aA1 LYS 23 HG3 -0.08 -0.11 -0.32 -0.04 1.46 0.90 3f6aA1 LYS 23 HD2 -0.09 0.01 -0.03 -0.04 1.69 1.54 3f6aA1 LYS 23 HD3 -0.06 -0.11 -0.04 -0.04 1.68 1.44 3f6aA1 LYS 23 HE2 -0.10 -0.10 -0.05 -0.04 2.99 2.70 3f6aA1 LYS 23 HE3 -0.14 0.07 -0.10 -0.04 2.99 2.78 3f6aA1 LYS 24 H -0.01 0.12 0.09 -0.55 8.42 8.06 3f6aA1 LYS 24 HA 0.01 -0.01 0.32 -0.75 4.32 3.88 3f6aA1 LYS 24 HB2 0.02 0.44 0.12 -0.04 1.87 2.41 3f6aA1 LYS 24 HB3 0.02 -0.05 0.20 -0.04 1.79 1.93 3f6aA1 LYS 24 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 3f6aA1 LYS 24 HG3 -0.03 -0.03 -0.18 -0.04 1.46 1.18 3f6aA1 LYS 24 HD2 -0.02 0.09 -0.04 -0.04 1.69 1.68 3f6aA1 LYS 24 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 3f6aA1 LYS 24 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.93 3f6aA1 LYS 24 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 3f6aA1 ALA 25 H 0.03 -0.15 -0.85 -0.55 8.40 6.89 3f6aA1 ALA 25 HA 0.02 0.06 0.30 -0.75 4.34 3.96 3f6aA1 ALA 25 HB3 0.05 0.07 -0.10 -0.04 1.41 1.40 3f6aA1 LYS 26 H 0.01 0.14 -0.01 -0.55 8.42 8.01 3f6aA1 LYS 26 HA 0.01 -0.04 0.38 -0.75 4.32 3.92 3f6aA1 LYS 26 HB2 0.01 -0.04 0.16 -0.04 1.87 1.95 3f6aA1 LYS 26 HB3 0.01 0.06 0.21 -0.04 1.79 2.03 3f6aA1 LYS 26 HG2 0.02 0.05 -0.01 -0.04 1.46 1.47 3f6aA1 LYS 26 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 3f6aA1 LYS 26 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 3f6aA1 LYS 26 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 3f6aA1 LYS 26 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 3f6aA1 LYS 26 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 3f6aA1 LYS 27 H 0.02 0.25 0.44 -0.55 8.42 8.57 3f6aA1 LYS 27 HA 0.01 0.19 0.48 -0.75 4.32 4.25 3f6aA1 LYS 27 HB2 -0.00 -0.05 0.06 -0.04 1.87 1.83 3f6aA1 LYS 27 HB3 0.00 0.02 -0.31 -0.04 1.79 1.46 3f6aA1 LYS 27 HG2 -0.00 0.19 -0.07 -0.04 1.46 1.55 3f6aA1 LYS 27 HG3 0.00 0.05 0.06 -0.04 1.46 1.53 3f6aA1 LYS 27 HD2 -0.09 0.06 -0.06 -0.04 1.69 1.56 3f6aA1 LYS 27 HD3 -0.03 -0.07 -0.05 -0.04 1.68 1.50 3f6aA1 LYS 27 HE2 -0.02 -0.03 -0.13 -0.04 2.99 2.77 3f6aA1 LYS 27 HE3 -0.04 -0.02 -0.15 -0.04 2.99 2.74 3f6aA1 LEU 29 HA 0.02 -0.14 0.29 -0.75 4.35 3.76 3f6aA1 LEU 29 HB2 0.16 0.05 0.13 -0.04 1.64 1.93 3f6aA1 LEU 29 HB3 0.05 0.08 0.08 -0.04 1.64 1.80 3f6aA1 LEU 29 HG 0.01 -0.03 -0.61 -0.04 1.64 0.98 3f6aA1 LEU 29 HD13 -0.09 -0.00 -0.01 -0.04 0.93 0.78 3f6aA1 LEU 29 HD23 0.00 -0.04 -0.01 -0.04 0.89 0.80 3f6aA1 PRO 30 HA -0.32 0.15 0.73 -0.51 4.44 4.49 3f6aA1 PRO 30 HB2 -0.72 0.10 0.02 -0.04 2.28 1.64 3f6aA1 PRO 30 HB3 -1.64 -0.01 0.11 -0.04 2.02 0.44 3f6aA1 PRO 30 HG2 -0.23 0.07 -0.02 -0.04 2.03 1.81 3f6aA1 PRO 30 HG3 -0.55 -0.05 -0.00 -0.04 2.03 1.40 3f6aA1 PRO 30 HD2 -0.05 0.05 0.19 -0.04 3.68 3.83 3f6aA1 PRO 30 HD3 -0.11 0.07 0.15 -0.04 3.65 3.71 3f6aA1 LEU 31 H -0.30 0.19 0.27 -0.55 8.37 7.98 3f6aA1 LEU 31 HA -0.46 0.13 0.48 -0.75 4.35 3.74 3f6aA1 LEU 31 HB2 -0.15 -0.06 -0.01 -0.04 1.64 1.38 3f6aA1 LEU 31 HB3 -0.19 -0.00 -0.01 -0.04 1.64 1.40 3f6aA1 LEU 31 HG -0.26 0.02 0.04 -0.04 1.64 1.39 3f6aA1 LEU 31 HD13 -0.13 -0.02 -0.10 -0.04 0.93 0.64 3f6aA1 LEU 31 HD23 -0.61 0.02 -0.14 -0.04 0.89 0.11 3f6aA1 GLY 32 H -0.03 0.25 0.21 -0.55 8.43 8.31 3f6aA1 GLY 32 HA2 0.02 -0.08 0.21 -0.51 4.01 3.65 3f6aA1 GLY 32 HA3 0.03 0.27 0.68 -0.51 4.01 4.48 3f6aA1 GLY 33 H 0.08 0.42 0.35 -0.55 8.43 8.73 3f6aA1 GLY 33 HA2 0.10 0.06 0.35 -0.51 4.01 4.01 3f6aA1 GLY 33 HA3 0.13 0.11 0.62 -0.51 4.01 4.36 3f6aA1 HIS 34 H 0.36 0.10 0.15 -0.55 8.41 8.47 3f6aA1 HIS 34 HA 0.07 0.15 0.56 -0.75 4.63 4.66 3f6aA1 HIS 34 HB2 0.07 0.08 0.12 -0.04 3.26 3.48 3f6aA1 HIS 34 HB3 0.04 -0.02 0.13 -0.04 3.20 3.31 3f6aA1 HIS 34 HD2 0.03 0.03 -0.12 -0.04 6.97 6.87 3f6aA1 HIS 34 HE1 0.02 0.01 -0.05 -0.04 7.75 7.68 3f6aA1 ILE 35 H 0.12 0.38 0.26 -0.55 8.25 8.46 3f6aA1 ILE 35 HA -0.08 0.06 0.69 -0.75 4.18 4.10 3f6aA1 ILE 35 HB 0.10 -0.01 0.03 -0.04 1.89 1.97 3f6aA1 ILE 35 HG12 0.11 -0.01 -0.16 -0.04 1.49 1.39 3f6aA1 ILE 35 HG13 0.17 0.07 -0.19 -0.04 1.21 1.22 3f6aA1 ILE 35 HG23 0.02 0.03 -0.20 -0.04 0.93 0.74 3f6aA1 ILE 35 HD13 0.30 -0.01 -0.14 -0.04 0.88 0.99 3f6aA1 GLU 36 H -0.14 0.08 0.03 -0.55 8.60 8.02 3f6aA1 GLU 36 HA -0.08 0.06 0.46 -0.75 4.29 3.98 3f6aA1 GLU 36 HB2 -0.12 -0.01 0.04 -0.04 2.09 1.96 3f6aA1 GLU 36 HB3 -0.05 -0.00 -0.08 -0.04 1.99 1.81 3f6aA1 GLU 36 HG2 0.00 -0.08 0.09 -0.04 2.34 2.31 3f6aA1 GLU 36 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 3f6aA1 VAL 37 H 0.01 0.09 0.14 -0.55 8.24 7.93 3f6aA1 VAL 37 HA 0.00 0.06 0.42 -0.75 4.13 3.87 3f6aA1 VAL 37 HB 0.02 0.02 0.13 -0.04 2.12 2.25 3f6aA1 VAL 37 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 3f6aA1 VAL 37 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 3f6aA1 ASN 38 H -0.01 0.13 0.14 -0.55 8.53 8.24 3f6aA1 ASN 38 HA -0.02 -0.00 0.29 -0.75 4.76 4.27 3f6aA1 ASN 38 HB2 -0.01 -0.07 -0.26 -0.04 2.88 2.50 3f6aA1 ASN 38 HB3 -0.01 0.20 0.10 -0.04 2.79 3.05 3f6aA1 ASN 38 HD21 -0.01 -0.02 0.04 -0.04 7.03 7.00 3f6aA1 ASN 38 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 3f6aA1 GLU 39 H -0.02 0.38 -0.26 -0.55 8.60 8.15 3f6aA1 GLU 39 HA -0.03 0.11 0.82 -0.75 4.29 4.44 3f6aA1 GLU 39 HB2 -0.04 0.03 -0.18 -0.04 2.09 1.86 3f6aA1 GLU 39 HB3 -0.04 0.24 0.00 -0.04 1.99 2.15 3f6aA1 GLU 39 HG2 -0.04 0.13 -0.31 -0.04 2.34 2.07 3f6aA1 GLU 39 HG3 -0.04 -0.05 -0.02 -0.04 2.34 2.19 3f6aA1 LEU 40 H -0.03 0.11 0.10 -0.55 8.37 8.00 3f6aA1 LEU 40 HA -0.03 0.22 0.53 -0.75 4.35 4.31 3f6aA1 LEU 40 HB2 -0.05 -0.20 0.12 -0.04 1.64 1.48 3f6aA1 LEU 40 HB3 -0.04 0.02 0.10 -0.04 1.64 1.68 3f6aA1 LEU 40 HG -0.03 0.03 0.04 -0.04 1.64 1.64 3f6aA1 LEU 40 HD13 -0.03 0.01 0.01 -0.04 0.93 0.87 3f6aA1 LEU 40 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.81 3f6aA1 PRO 41 HA 0.06 0.10 0.35 -0.51 4.44 4.44 3f6aA1 PRO 41 HB2 0.08 0.05 0.04 -0.04 2.28 2.41 3f6aA1 PRO 41 HB3 0.29 0.09 0.07 -0.04 2.02 2.42 3f6aA1 PRO 41 HG2 -0.07 0.08 0.08 -0.04 2.03 2.08 3f6aA1 PRO 41 HG3 0.12 0.09 0.08 -0.04 2.03 2.28 3f6aA1 PRO 41 HD2 -0.04 0.08 0.21 -0.04 3.68 3.89 3f6aA1 PRO 41 HD3 -0.02 0.21 0.26 -0.04 3.65 4.05 3f6aA1 GLU 42 H -0.09 0.11 -0.29 -0.55 8.60 7.78 3f6aA1 GLU 42 HA -0.48 0.14 0.43 -0.75 4.29 3.62 3f6aA1 GLU 42 HB2 -0.16 0.03 0.00 -0.04 2.09 1.93 3f6aA1 GLU 42 HB3 -0.15 0.12 0.06 -0.04 1.99 1.97 3f6aA1 GLU 42 HG2 -0.07 -0.12 0.02 -0.04 2.34 2.13 3f6aA1 GLU 42 HG3 -0.07 0.04 -0.11 -0.04 2.34 2.15 3f6aA1 GLU 43 H -0.08 0.17 -0.20 -0.55 8.60 7.95 3f6aA1 GLU 43 HA -0.06 0.07 0.46 -0.75 4.29 4.01 3f6aA1 GLU 43 HB2 -0.05 0.08 0.10 -0.04 2.09 2.19 3f6aA1 GLU 43 HB3 -0.04 0.03 0.06 -0.04 1.99 2.00 3f6aA1 GLU 43 HG2 -0.04 0.05 0.03 -0.04 2.34 2.33 3f6aA1 GLU 43 HG3 -0.05 -0.10 0.07 -0.04 2.34 2.22 3f6aA1 ALA 44 H -0.06 0.43 -0.33 -0.55 8.40 7.89 3f6aA1 ALA 44 HA -0.05 0.01 0.35 -0.75 4.34 3.90 3f6aA1 ALA 44 HB3 -0.02 0.09 0.00 -0.04 1.41 1.43 3f6aA1 CYS 45 H -0.13 0.30 -0.35 -0.55 8.50 7.78 3f6aA1 CYS 45 HA -0.04 0.05 0.28 -0.75 4.58 4.12 3f6aA1 CYS 45 HB2 -0.24 0.13 0.10 -0.04 2.97 2.93 3f6aA1 CYS 45 HB3 -0.10 -0.04 -0.14 -0.04 2.97 2.65 3f6aA1 ILE 46 H -0.08 0.42 -0.18 -0.55 8.25 7.86 3f6aA1 ILE 46 HA -0.02 0.01 0.35 -0.75 4.18 3.76 3f6aA1 ILE 46 HB -0.04 0.09 0.18 -0.04 1.89 2.08 3f6aA1 ILE 46 HG12 -0.03 -0.04 0.01 -0.04 1.49 1.40 3f6aA1 ILE 46 HG13 -0.07 0.18 0.08 -0.04 1.21 1.36 3f6aA1 ILE 46 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 3f6aA1 ILE 46 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.78 3f6aA1 ARG 47 H -0.03 0.60 -0.12 -0.55 8.46 8.35 3f6aA1 ARG 47 HA -0.01 0.04 0.46 -0.75 4.34 4.07 3f6aA1 ARG 47 HB2 -0.01 -0.03 -0.01 -0.04 1.90 1.81 3f6aA1 ARG 47 HB3 -0.02 -0.02 0.07 -0.04 1.80 1.79 3f6aA1 ARG 47 HG2 -0.04 0.30 0.16 -0.04 1.67 2.05 3f6aA1 ARG 47 HG3 -0.03 0.14 0.11 -0.04 1.67 1.85 3f6aA1 ARG 47 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.07 3f6aA1 ARG 47 HD3 -0.06 -0.08 -0.05 -0.04 3.22 2.98 3f6aA1 GLU 48 H -0.02 0.64 -0.18 -0.55 8.60 8.49 3f6aA1 GLU 48 HA 0.00 0.00 0.38 -0.75 4.29 3.92 3f6aA1 GLU 48 HB2 -0.01 0.10 0.04 -0.04 2.09 2.17 3f6aA1 GLU 48 HB3 -0.01 -0.07 -0.05 -0.04 1.99 1.82 3f6aA1 GLU 48 HG2 -0.00 0.10 0.02 -0.04 2.34 2.42 3f6aA1 GLU 48 HG3 0.02 -0.07 -0.25 -0.04 2.34 2.01 3f6aA1 ALA 49 H -0.02 0.56 -0.34 -0.55 8.40 8.05 3f6aA1 ALA 49 HA -0.04 0.00 0.32 -0.75 4.34 3.87 3f6aA1 ALA 49 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.37 3f6aA1 LYS 50 H -0.00 0.36 -0.25 -0.55 8.42 7.97 3f6aA1 LYS 50 HA 0.01 -0.04 0.51 -0.75 4.32 4.05 3f6aA1 LYS 50 HB2 0.00 0.10 0.14 -0.04 1.87 2.08 3f6aA1 LYS 50 HB3 0.00 0.06 0.15 -0.04 1.79 1.96 3f6aA1 LYS 50 HG2 0.01 -0.05 -0.04 -0.04 1.46 1.33 3f6aA1 LYS 50 HG3 0.01 -0.02 -0.09 -0.04 1.46 1.32 3f6aA1 LYS 50 HD2 0.02 -0.08 -0.27 -0.04 1.69 1.32 3f6aA1 LYS 50 HD3 0.01 0.06 -0.19 -0.04 1.68 1.53 3f6aA1 LYS 50 HE2 0.01 -0.04 -0.08 -0.04 2.99 2.84 3f6aA1 LYS 50 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.88 3f6aA1 GLU 51 H 0.00 0.72 0.05 -0.55 8.60 8.82 3f6aA1 GLU 51 HA 0.01 0.04 0.54 -0.75 4.29 4.13 3f6aA1 GLU 51 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 3f6aA1 GLU 51 HB3 0.02 -0.02 0.04 -0.04 1.99 1.99 3f6aA1 GLU 51 HG2 0.01 -0.06 0.01 -0.04 2.34 2.27 3f6aA1 GLU 51 HG3 0.01 0.22 0.07 -0.04 2.34 2.59 3f6aA1 GLU 52 H -0.01 0.71 -0.03 -0.55 8.60 8.72 3f6aA1 GLU 52 HA 0.02 0.12 0.71 -0.75 4.29 4.38 3f6aA1 GLU 52 HB2 -0.10 0.04 0.07 -0.04 2.09 2.06 3f6aA1 GLU 52 HB3 -0.03 -0.01 0.12 -0.04 1.99 2.02 3f6aA1 GLU 52 HG2 0.04 -0.03 -0.01 -0.04 2.34 2.29 3f6aA1 GLU 52 HG3 0.00 0.08 0.15 -0.04 2.34 2.53 3f6aA1 ALA 53 H -0.01 0.16 -0.27 -0.55 8.40 7.74 3f6aA1 ALA 53 HA 0.01 0.16 0.56 -0.75 4.34 4.32 3f6aA1 ALA 53 HB3 -0.03 0.03 -0.08 -0.04 1.41 1.28 3f6aA1 GLY 54 H 0.01 0.25 -0.08 -0.55 8.43 8.07 3f6aA1 GLY 54 HA2 0.02 0.13 0.43 -0.51 4.01 4.08 3f6aA1 GLY 54 HA3 0.03 0.05 0.43 -0.51 4.01 4.01 3f6aA1 LEU 55 H 0.03 0.34 -0.19 -0.55 8.37 8.00 3f6aA1 LEU 55 HA 0.05 0.20 0.97 -0.75 4.35 4.82 3f6aA1 LEU 55 HB2 0.05 -0.03 -0.19 -0.04 1.64 1.43 3f6aA1 LEU 55 HB3 0.09 0.00 -0.17 -0.04 1.64 1.52 3f6aA1 LEU 55 HG 0.09 0.10 -0.30 -0.04 1.64 1.49 3f6aA1 LEU 55 HD13 0.16 -0.02 -0.16 -0.04 0.93 0.87 3f6aA1 LEU 55 HD23 0.17 0.03 -0.07 -0.04 0.89 0.98 3f6aA1 ASN 56 H 0.04 0.17 0.16 -0.55 8.53 8.36 3f6aA1 ASN 56 HA 0.02 0.11 0.70 -0.75 4.76 4.83 3f6aA1 ASN 56 HB2 0.02 -0.05 0.17 -0.04 2.88 2.97 3f6aA1 ASN 56 HB3 0.02 0.03 0.01 -0.04 2.79 2.81 3f6aA1 ASN 56 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 3f6aA1 ASN 56 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 3f6aA1 VAL 57 H 0.02 0.15 0.12 -0.55 8.24 7.98 3f6aA1 VAL 57 HA 0.05 0.34 1.12 -0.75 4.13 4.88 3f6aA1 VAL 57 HB 0.07 -0.04 -0.05 -0.04 2.12 2.05 3f6aA1 VAL 57 HG13 0.06 0.01 -0.41 -0.04 0.97 0.59 3f6aA1 VAL 57 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.73 3f6aA1 THR 58 H 0.07 0.55 0.24 -0.55 8.28 8.59 3f6aA1 THR 58 HA 0.04 0.13 0.88 -0.75 4.39 4.68 3f6aA1 THR 58 HB 0.06 -0.03 0.15 -0.04 4.32 4.46 3f6aA1 THR 58 HG23 0.05 0.01 -0.11 -0.04 1.22 1.13 3f6aA1 LEU 59 H 0.04 0.12 0.03 -0.55 8.37 8.02 3f6aA1 LEU 59 HA 0.14 0.10 0.58 -0.75 4.35 4.42 3f6aA1 LEU 59 HB2 0.03 -0.05 0.02 -0.04 1.64 1.60 3f6aA1 LEU 59 HB3 0.11 0.13 -0.02 -0.04 1.64 1.83 3f6aA1 LEU 59 HG -0.00 -0.05 -0.06 -0.04 1.64 1.49 3f6aA1 LEU 59 HD13 -0.15 0.02 -0.02 -0.04 0.93 0.74 3f6aA1 LEU 59 HD23 0.03 -0.00 -0.16 -0.04 0.89 0.71 3f6aA1 TYR 60 H 0.30 0.70 0.44 -0.55 8.29 9.18 3f6aA1 TYR 60 HA 0.07 0.00 0.49 -0.75 4.56 4.36 3f6aA1 TYR 60 HB2 0.13 0.02 0.05 -0.04 3.06 3.22 3f6aA1 TYR 60 HB3 0.12 -0.02 0.24 -0.04 2.98 3.28 3f6aA1 TYR 60 HD2 0.03 -0.01 -0.01 -0.04 7.15 7.13 3f6aA1 TYR 60 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 3f6aA1 ASN 61 H -0.23 0.12 0.07 -0.55 8.53 7.96 3f6aA1 ASN 61 HA -0.26 0.21 0.72 -0.75 4.76 4.68 3f6aA1 ASN 61 HB2 -0.04 0.05 -0.28 -0.04 2.88 2.57 3f6aA1 ASN 61 HB3 -0.07 0.01 0.07 -0.04 2.79 2.76 3f6aA1 ASN 61 HD21 -0.04 -0.01 -0.11 -0.04 7.03 6.82 3f6aA1 ASN 61 HD22 -0.04 0.01 -0.03 -0.04 7.74 7.64 3f6aA1 PRO 62 HA -0.17 0.02 0.53 -0.51 4.44 4.31 3f6aA1 PRO 62 HB2 -0.09 0.02 0.02 -0.04 2.28 2.19 3f6aA1 PRO 62 HB3 -0.20 0.03 0.08 -0.04 2.02 1.89 3f6aA1 PRO 62 HG2 -0.16 0.00 0.14 -0.04 2.03 1.97 3f6aA1 PRO 62 HG3 -0.16 0.07 0.05 -0.04 2.03 1.94 3f6aA1 PRO 62 HD2 -0.39 0.18 0.07 -0.04 3.68 3.50 3f6aA1 PRO 62 HD3 -1.45 0.10 -0.05 -0.04 3.65 2.20 3f6aA1 ILE 63 H -0.08 0.14 0.25 -0.55 8.25 8.02 3f6aA1 ILE 63 HA -0.06 0.12 0.47 -0.75 4.18 3.96 3f6aA1 ILE 63 HB -0.03 -0.03 0.12 -0.04 1.89 1.90 3f6aA1 ILE 63 HG12 -0.06 0.21 0.12 -0.04 1.49 1.72 3f6aA1 ILE 63 HG13 -0.03 -0.02 0.04 -0.04 1.21 1.15 3f6aA1 ILE 63 HG23 -0.03 -0.03 -0.23 -0.04 0.93 0.59 3f6aA1 ILE 63 HD13 -0.04 0.00 -0.09 -0.04 0.88 0.70 3f6aA1 ASP 64 H -0.04 0.25 0.06 -0.55 8.40 8.12 3f6aA1 ASP 64 HA -0.02 0.16 0.67 -0.75 4.63 4.68 3f6aA1 ASP 64 HB2 -0.03 0.17 0.09 -0.04 2.71 2.90 3f6aA1 ASP 64 HB3 -0.03 -0.03 0.24 -0.04 2.70 2.85 3f6aA1 ILE 65 H -0.02 0.38 -0.13 -0.55 8.25 7.94 3f6aA1 ILE 65 HA -0.02 0.05 0.29 -0.75 4.18 3.75 3f6aA1 ILE 65 HB -0.01 0.09 0.09 -0.04 1.89 2.01 3f6aA1 ILE 65 HG12 -0.01 0.06 -0.01 -0.04 1.49 1.49 3f6aA1 ILE 65 HG13 -0.01 -0.03 -0.09 -0.04 1.21 1.04 3f6aA1 ILE 65 HG23 -0.01 0.02 -0.02 -0.04 0.93 0.88 3f6aA1 ILE 65 HD13 -0.01 0.01 0.03 -0.04 0.88 0.86 3f6aA1 ASN 66 H -0.01 0.13 -0.18 -0.55 8.53 7.92 3f6aA1 ASN 66 HA -0.01 0.08 0.39 -0.75 4.76 4.47 3f6aA1 ASN 66 HB2 -0.01 -0.03 0.07 -0.04 2.88 2.87 3f6aA1 ASN 66 HB3 -0.01 0.06 -0.04 -0.04 2.79 2.77 3f6aA1 ASN 66 HD21 -0.01 0.05 0.02 -0.04 7.03 7.05 3f6aA1 ASN 66 HD22 -0.01 -0.03 0.04 -0.04 7.74 7.70 3f6aA1 LEU 67 H -0.01 0.19 -0.18 -0.55 8.37 7.82 3f6aA1 LEU 67 HA -0.01 0.10 0.53 -0.75 4.35 4.21 3f6aA1 LEU 67 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.64 3f6aA1 LEU 67 HB3 -0.02 0.09 0.11 -0.04 1.64 1.78 3f6aA1 LEU 67 HG -0.02 -0.02 -0.11 -0.04 1.64 1.45 3f6aA1 LEU 67 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 3f6aA1 LEU 67 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.84 3f6aA1 LYS 68 H -0.02 0.47 -0.06 -0.55 8.42 8.26 3f6aA1 LYS 68 HA -0.02 0.00 0.44 -0.75 4.32 3.99 3f6aA1 LYS 68 HB2 -0.02 -0.03 0.01 -0.04 1.87 1.79 3f6aA1 LYS 68 HB3 -0.02 0.03 0.12 -0.04 1.79 1.88 3f6aA1 LYS 68 HG2 -0.02 0.01 -0.17 -0.04 1.46 1.24 3f6aA1 LYS 68 HG3 -0.02 0.01 0.06 -0.04 1.46 1.46 3f6aA1 LYS 68 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.59 3f6aA1 LYS 68 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 3f6aA1 LYS 68 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.90 3f6aA1 LYS 68 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 3f6aA1 LYS 69 H -0.01 0.62 -0.02 -0.55 8.42 8.45 3f6aA1 LYS 69 HA -0.01 0.05 0.44 -0.75 4.32 4.05 3f6aA1 LYS 69 HB2 -0.01 0.05 0.11 -0.04 1.87 1.98 3f6aA1 LYS 69 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 3f6aA1 LYS 69 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 3f6aA1 LYS 69 HG3 -0.01 0.22 0.13 -0.04 1.46 1.76 3f6aA1 LYS 69 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 3f6aA1 LYS 69 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 3f6aA1 LYS 69 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 3f6aA1 LYS 69 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 3f6aA1 SER 70 H -0.01 0.42 -0.14 -0.55 8.46 8.19 3f6aA1 SER 70 HA -0.01 0.02 0.44 -0.75 4.49 4.19 3f6aA1 SER 70 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.92 3f6aA1 SER 70 HB3 -0.01 0.00 0.14 -0.04 3.93 4.03 3f6aA1 CYS 71 H -0.01 0.48 -0.36 -0.55 8.50 8.07 3f6aA1 CYS 71 HA -0.01 -0.00 0.35 -0.75 4.58 4.16 3f6aA1 CYS 71 HB2 -0.02 0.16 0.17 -0.04 2.97 3.24 3f6aA1 CYS 71 HB3 -0.01 -0.04 -0.41 -0.04 2.97 2.46 3f6aA1 ASP 72 H -0.01 0.44 -0.05 -0.55 8.40 8.23 3f6aA1 ASP 72 HA -0.01 0.22 0.42 -0.75 4.63 4.51 3f6aA1 ASP 72 HB2 -0.01 0.07 0.17 -0.04 2.71 2.89 3f6aA1 ASP 72 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.64 3f6aA1 LEU 73 H -0.01 0.42 -0.24 -0.55 8.37 7.99 3f6aA1 LEU 73 HA -0.01 0.01 0.44 -0.75 4.35 4.03 3f6aA1 LEU 73 HB2 -0.01 0.15 0.18 -0.04 1.64 1.92 3f6aA1 LEU 73 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.56 3f6aA1 LEU 73 HG -0.01 0.15 0.07 -0.04 1.64 1.82 3f6aA1 LEU 73 HD13 -0.01 -0.03 -0.00 -0.04 0.93 0.85 3f6aA1 LEU 73 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.85 3f6aA1 SER 74 H -0.01 0.47 -0.13 -0.55 8.46 8.25 3f6aA1 SER 74 HA -0.01 0.01 0.42 -0.75 4.49 4.16 3f6aA1 SER 74 HB2 -0.01 0.02 0.11 -0.04 3.95 4.04 3f6aA1 SER 74 HB3 -0.01 -0.08 0.16 -0.04 3.93 3.96 3f6aA1 GLY 75 H -0.01 0.37 -1.01 -0.55 8.43 7.24 3f6aA1 GLY 75 HA2 -0.01 0.04 0.31 -0.51 4.01 3.83 3f6aA1 GLY 75 HA3 -0.01 -0.01 0.49 -0.51 4.01 3.97 3f6aA1 GLU 76 H -0.01 0.61 -0.19 -0.55 8.60 8.47 3f6aA1 GLU 76 HA -0.01 0.17 0.82 -0.75 4.29 4.51 3f6aA1 GLU 76 HB2 -0.01 -0.03 -0.08 -0.04 2.09 1.93 3f6aA1 GLU 76 HB3 -0.01 -0.10 0.02 -0.04 1.99 1.85 3f6aA1 GLU 76 HG2 -0.01 0.01 -0.11 -0.04 2.34 2.19 3f6aA1 GLU 76 HG3 -0.01 0.17 -0.32 -0.04 2.34 2.14 3f6aA1 LYS 77 H -0.02 0.20 0.05 -0.55 8.42 8.10 3f6aA1 LYS 77 HA -0.02 0.15 0.81 -0.75 4.32 4.51 3f6aA1 LYS 77 HB2 -0.02 -0.04 -0.01 -0.04 1.87 1.76 3f6aA1 LYS 77 HB3 -0.02 0.03 -0.12 -0.04 1.79 1.63 3f6aA1 LYS 77 HG2 -0.02 0.08 -0.11 -0.04 1.46 1.38 3f6aA1 LYS 77 HG3 -0.02 0.01 -0.54 -0.04 1.46 0.88 3f6aA1 LYS 77 HD2 -0.02 -0.03 -0.09 -0.04 1.69 1.51 3f6aA1 LYS 77 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.53 3f6aA1 LYS 77 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 3f6aA1 LYS 77 HE3 -0.01 0.05 -0.11 -0.04 2.99 2.88 3f6aA1 LEU 78 H -0.02 0.17 0.08 -0.55 8.37 8.06 3f6aA1 LEU 78 HA -0.03 0.06 0.54 -0.75 4.35 4.17 3f6aA1 LEU 78 HB2 -0.02 0.03 -0.02 -0.04 1.64 1.59 3f6aA1 LEU 78 HB3 -0.02 -0.05 0.13 -0.04 1.64 1.66 3f6aA1 LEU 78 HG -0.03 0.19 -0.21 -0.04 1.64 1.55 3f6aA1 LEU 78 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.85 3f6aA1 LEU 78 HD23 -0.03 -0.05 -0.06 -0.04 0.89 0.71 3f6aA1 LEU 79 H -0.03 0.13 0.16 -0.55 8.37 8.07 3f6aA1 LEU 79 HA -0.03 0.13 0.63 -0.75 4.35 4.33 3f6aA1 LEU 79 HB2 -0.04 0.04 -0.02 -0.04 1.64 1.58 3f6aA1 LEU 79 HB3 -0.03 -0.08 0.10 -0.04 1.64 1.59 3f6aA1 LEU 79 HG -0.03 0.15 0.02 -0.04 1.64 1.74 3f6aA1 LEU 79 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 3f6aA1 LEU 79 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.67 3f6aA1 ILE 80 H -0.01 0.05 0.10 -0.55 8.25 7.84 3f6aA1 ILE 80 HA -0.01 0.08 0.51 -0.75 4.18 4.00 3f6aA1 ILE 80 HB 0.00 0.02 0.03 -0.04 1.89 1.91 3f6aA1 ILE 80 HG12 0.16 -0.06 -0.11 -0.04 1.49 1.44 3f6aA1 ILE 80 HG13 0.35 0.00 -0.49 -0.04 1.21 1.03 3f6aA1 ILE 80 HG23 -0.01 -0.03 0.07 -0.04 0.93 0.92 3f6aA1 ILE 80 HD13 0.02 -0.03 0.12 -0.04 0.88 0.94 3f6aA1 ASN 81 H -0.03 0.13 0.17 -0.55 8.53 8.25 3f6aA1 ASN 81 HA -0.09 0.08 0.58 -0.75 4.76 4.58 3f6aA1 ASN 81 HB2 -0.06 -0.04 0.10 -0.04 2.88 2.84 3f6aA1 ASN 81 HB3 -0.09 0.05 0.04 -0.04 2.79 2.75 3f6aA1 ASN 81 HD21 -0.07 -0.07 -0.01 -0.04 7.03 6.85 3f6aA1 ASN 81 HD22 -0.08 0.02 -0.02 -0.04 7.74 7.63 3f6aA1 PRO 82 HA -1.12 0.07 0.46 -0.51 4.44 3.34 3f6aA1 PRO 82 HB2 -0.23 0.15 0.07 -0.04 2.28 2.22 3f6aA1 PRO 82 HB3 -0.61 -0.05 0.02 -0.04 2.02 1.35 3f6aA1 PRO 82 HG2 -0.15 0.02 -0.06 -0.04 2.03 1.80 3f6aA1 PRO 82 HG3 -0.35 -0.00 0.03 -0.04 2.03 1.66 3f6aA1 PRO 82 HD2 -0.22 0.05 0.20 -0.04 3.68 3.66 3f6aA1 PRO 82 HD3 -0.33 0.12 0.15 -0.04 3.65 3.54 3f6aA1 ILE 83 H -0.47 0.67 0.46 -0.55 8.25 8.37 3f6aA1 ILE 83 HA -0.31 0.09 0.57 -0.75 4.18 3.77 3f6aA1 ILE 83 HB -0.76 0.00 0.05 -0.04 1.89 1.14 3f6aA1 ILE 83 HG12 -0.39 0.00 0.26 -0.04 1.49 1.33 3f6aA1 ILE 83 HG13 -1.10 -0.06 0.03 -0.04 1.21 0.04 3f6aA1 ILE 83 HG23 -0.78 -0.02 -0.06 -0.04 0.93 0.03 3f6aA1 ILE 83 HD13 0.03 0.02 0.02 -0.04 0.88 0.91 3f6aA1 HIS 84 H -0.18 0.31 0.23 -0.55 8.41 8.23 3f6aA1 HIS 84 HA -0.03 0.19 0.71 -0.75 4.63 4.74 3f6aA1 HIS 84 HB2 -0.02 -0.04 -0.04 -0.04 3.26 3.12 3f6aA1 HIS 84 HB3 -0.00 0.00 -0.01 -0.04 3.20 3.15 3f6aA1 HIS 84 HD2 0.00 -0.01 -0.16 -0.04 6.97 6.75 3f6aA1 HIS 84 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.67 3f6aA1 THR 85 H 0.13 0.26 0.14 -0.55 8.28 8.26 3f6aA1 THR 85 HA 0.15 0.24 0.99 -0.75 4.39 5.02 3f6aA1 THR 85 HB 0.11 -0.02 0.12 -0.04 4.32 4.49 3f6aA1 THR 85 HG23 0.06 -0.00 -0.14 -0.04 1.22 1.10 3f6aA1 ILE 86 H -0.00 0.67 0.31 -0.55 8.25 8.68 3f6aA1 ILE 86 HA -0.03 0.17 1.05 -0.75 4.18 4.61 3f6aA1 ILE 86 HB 0.01 0.04 0.02 -0.04 1.89 1.91 3f6aA1 ILE 86 HG12 -0.02 0.05 -0.11 -0.04 1.49 1.36 3f6aA1 ILE 86 HG13 0.04 -0.13 -0.49 -0.04 1.21 0.59 3f6aA1 ILE 86 HG23 -0.05 -0.01 -0.19 -0.04 0.93 0.64 3f6aA1 ILE 86 HD13 0.02 0.00 -0.11 -0.04 0.88 0.75 3f6aA1 LEU 87 H -0.09 0.16 0.17 -0.55 8.37 8.07 3f6aA1 LEU 87 HA -0.21 0.25 0.97 -0.75 4.35 4.61 3f6aA1 LEU 87 HB2 -0.11 -0.03 0.05 -0.04 1.64 1.52 3f6aA1 LEU 87 HB3 -0.10 -0.05 0.18 -0.04 1.64 1.63 3f6aA1 LEU 87 HG -0.16 0.04 -0.23 -0.04 1.64 1.25 3f6aA1 LEU 87 HD13 -0.19 0.06 -0.08 -0.04 0.93 0.68 3f6aA1 LEU 87 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.71 3f6aA1 GLY 88 H -0.53 0.90 0.39 -0.55 8.43 8.64 3f6aA1 GLY 88 HA2 -0.24 0.07 0.81 -0.51 4.01 4.13 3f6aA1 GLY 88 HA3 -0.66 0.11 0.24 -0.51 4.01 3.20 3f6aA1 ASP 89 H -0.14 0.03 0.17 -0.55 8.40 7.92 3f6aA1 ASP 89 HA -0.10 0.15 0.74 -0.75 4.63 4.67 3f6aA1 ASP 89 HB2 -0.09 -0.01 -0.09 -0.04 2.71 2.48 3f6aA1 ASP 89 HB3 -0.06 0.00 -0.08 -0.04 2.70 2.53 3f6aA1 VAL 90 H -0.02 0.03 0.11 -0.55 8.24 7.81 3f6aA1 VAL 90 HA -0.02 0.13 0.78 -0.75 4.13 4.26 3f6aA1 VAL 90 HB -0.03 0.01 -0.19 -0.04 2.12 1.86 3f6aA1 VAL 90 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.79 3f6aA1 VAL 90 HG23 -0.04 0.01 -0.08 -0.04 0.95 0.80 3f6aA1 SER 91 H -0.06 0.00 -0.40 -0.55 8.46 7.46 3f6aA1 SER 91 HA -0.09 -0.07 0.26 -0.75 4.49 3.83 3f6aA1 SER 91 HB2 -0.21 -0.07 -0.15 -0.04 3.95 3.48 3f6aA1 SER 91 HB3 -0.25 0.14 -0.03 -0.04 3.93 3.75 3f6aA1 PRO 92 HA -0.10 0.01 0.29 -0.51 4.44 4.12 3f6aA1 PRO 92 HB2 -0.43 0.02 -0.12 -0.04 2.28 1.71 3f6aA1 PRO 92 HB3 -0.13 0.03 0.03 -0.04 2.02 1.90 3f6aA1 PRO 92 HG2 -1.10 0.11 -0.17 -0.04 2.03 0.84 3f6aA1 PRO 92 HG3 -0.49 0.03 -0.07 -0.04 2.03 1.45 3f6aA1 PRO 92 HD2 -0.91 0.17 0.17 -0.04 3.68 3.07 3f6aA1 PRO 92 HD3 -0.28 0.04 0.12 -0.04 3.65 3.49 3f6aA1 ASN 93 H -0.04 0.17 0.04 -0.55 8.53 8.15 3f6aA1 ASN 93 HA -0.03 0.20 0.65 -0.75 4.76 4.83 3f6aA1 ASN 93 HB2 0.02 0.01 0.21 -0.04 2.88 3.08 3f6aA1 ASN 93 HB3 0.01 0.05 0.23 -0.04 2.79 3.04 3f6aA1 ASN 93 HD21 0.01 0.07 0.05 -0.04 7.03 7.11 3f6aA1 ASN 93 HD22 0.01 0.02 0.08 -0.04 7.74 7.81 3f6aA1 HIS 94 H -0.22 0.64 -0.48 -0.55 8.41 7.80 3f6aA1 HIS 94 HA 0.02 0.03 0.51 -0.75 4.63 4.44 3f6aA1 HIS 94 HB2 0.08 -0.01 0.03 -0.04 3.26 3.32 3f6aA1 HIS 94 HB3 0.05 0.02 -0.13 -0.04 3.20 3.09 3f6aA1 HIS 94 HD2 0.01 -0.08 -0.21 -0.04 6.97 6.65 3f6aA1 HIS 94 HE1 0.09 0.01 -0.05 -0.04 7.75 7.76 3f6aA1 SER 95 H 0.04 0.03 0.11 -0.55 8.46 8.09 3f6aA1 SER 95 HA -0.10 0.26 0.55 -0.75 4.49 4.45 3f6aA1 SER 95 HB2 -0.09 -0.05 0.15 -0.04 3.95 3.91 3f6aA1 SER 95 HB3 -0.21 -0.05 0.07 -0.04 3.93 3.70 3f6aA1 HIS 96 H -0.35 0.57 0.36 -0.55 8.41 8.45 3f6aA1 HIS 96 HA -0.13 0.11 0.64 -0.75 4.63 4.49 3f6aA1 HIS 96 HB2 -0.03 -0.01 -0.19 -0.04 3.26 2.99 3f6aA1 HIS 96 HB3 0.04 0.10 -0.27 -0.04 3.20 3.02 3f6aA1 HIS 96 HD2 -0.07 0.02 -0.49 -0.04 6.97 6.38 3f6aA1 HIS 96 HE1 -0.15 0.16 -0.52 -0.04 7.75 7.20 3f6aA1 ILE 97 H -0.27 0.78 0.41 -0.55 8.25 8.62 3f6aA1 ILE 97 HA -0.24 0.14 0.85 -0.75 4.18 4.18 3f6aA1 ILE 97 HB -0.64 0.05 0.27 -0.04 1.89 1.53 3f6aA1 ILE 97 HG12 -0.20 -0.02 -0.03 -0.04 1.49 1.20 3f6aA1 ILE 97 HG13 -0.35 -0.01 -0.01 -0.04 1.21 0.81 3f6aA1 ILE 97 HG23 -0.53 -0.02 -0.14 -0.04 0.93 0.19 3f6aA1 ILE 97 HD13 -0.19 -0.01 -0.00 -0.04 0.88 0.64 3f6aA1 ASP 98 H -0.15 0.80 0.38 -0.55 8.40 8.88 3f6aA1 ASP 98 HA 0.00 0.25 0.95 -0.75 4.63 5.07 3f6aA1 ASP 98 HB2 0.11 0.04 -0.19 -0.04 2.71 2.63 3f6aA1 ASP 98 HB3 0.01 -0.06 0.07 -0.04 2.70 2.68 3f6aA1 PHE 99 H 0.10 0.71 0.34 -0.55 8.34 8.94 3f6aA1 PHE 99 HA 0.04 0.13 0.88 -0.75 4.62 4.91 3f6aA1 PHE 99 HB2 0.28 0.03 0.28 -0.04 3.15 3.69 3f6aA1 PHE 99 HB3 0.09 -0.01 0.06 -0.04 3.06 3.17 3f6aA1 PHE 99 HD2 0.13 0.03 0.05 -0.04 7.28 7.45 3f6aA1 PHE 99 HE2 0.13 -0.01 -0.01 -0.04 7.38 7.45 3f6aA1 PHE 99 HZ 0.22 -0.00 -0.01 -0.04 7.32 7.49 3f6aA1 VAL 100 H 0.11 0.68 0.40 -0.55 8.24 8.87 3f6aA1 VAL 100 HA 0.24 0.21 0.91 -0.75 4.13 4.74 3f6aA1 VAL 100 HB 0.11 -0.14 0.14 -0.04 2.12 2.19 3f6aA1 VAL 100 HG13 0.39 0.00 -0.20 -0.04 0.97 1.13 3f6aA1 VAL 100 HG23 0.20 0.04 -0.15 -0.04 0.95 1.00 3f6aA1 TYR 101 H 0.37 0.74 0.44 -0.55 8.29 9.29 3f6aA1 TYR 101 HA -0.04 0.07 1.04 -0.75 4.56 4.88 3f6aA1 TYR 101 HB2 0.11 0.05 0.12 -0.04 3.06 3.29 3f6aA1 TYR 101 HB3 0.09 0.04 0.05 -0.04 2.98 3.12 3f6aA1 TYR 101 HD2 0.07 0.14 -0.06 -0.04 7.15 7.26 3f6aA1 TYR 101 HE2 0.05 0.05 -0.30 -0.04 6.85 6.62 3f6aA1 TYR 102 H 0.23 0.23 0.30 -0.55 8.29 8.50 3f6aA1 TYR 102 HA 0.24 0.23 1.06 -0.75 4.56 5.34 3f6aA1 TYR 102 HB2 0.09 -0.04 0.15 -0.04 3.06 3.22 3f6aA1 TYR 102 HB3 0.07 0.11 0.14 -0.04 2.98 3.26 3f6aA1 TYR 102 HD2 0.09 0.10 -0.15 -0.04 7.15 7.15 3f6aA1 TYR 102 HE2 -0.11 0.03 -0.17 -0.04 6.85 6.56 3f6aA1 ALA 103 H 0.26 0.75 0.43 -0.55 8.40 9.30 3f6aA1 ALA 103 HA 0.20 0.13 0.81 -0.75 4.34 4.73 3f6aA1 ALA 103 HB3 0.14 -0.04 -0.26 -0.04 1.41 1.21 3f6aA1 THR 104 H 0.11 0.40 0.34 -0.55 8.28 8.59 3f6aA1 THR 104 HA 0.12 0.32 1.15 -0.75 4.39 5.22 3f6aA1 THR 104 HB 0.05 0.07 0.19 -0.04 4.32 4.59 3f6aA1 THR 104 HG23 0.08 0.01 -0.06 -0.04 1.22 1.21 3f6aA1 THR 105 H 0.07 0.65 0.34 -0.55 8.28 8.79 3f6aA1 THR 105 HA 0.05 0.13 0.70 -0.75 4.39 4.52 3f6aA1 THR 105 HB 0.15 -0.04 -0.26 -0.04 4.32 4.13 3f6aA1 THR 105 HG23 0.25 0.01 -0.32 -0.04 1.22 1.12 3f6aA1 THR 106 H -0.01 0.17 0.18 -0.55 8.28 8.07 3f6aA1 THR 106 HA -0.10 0.17 0.74 -0.75 4.39 4.44 3f6aA1 THR 106 HB -0.07 -0.01 0.06 -0.04 4.32 4.26 3f6aA1 THR 106 HG23 -0.02 0.00 0.00 -0.04 1.22 1.16 3f6aA1 SER 107 H -0.07 0.19 0.07 -0.55 8.46 8.10 3f6aA1 SER 107 HA -0.37 0.21 0.99 -0.75 4.49 4.57 3f6aA1 SER 107 HB2 -0.07 -0.12 0.11 -0.04 3.95 3.83 3f6aA1 SER 107 HB3 -0.08 0.03 -0.09 -0.04 3.93 3.75 3f6aA1 PHE 108 H -0.29 0.12 0.12 -0.55 8.34 7.74 3f6aA1 PHE 108 HA -0.72 0.14 0.39 -0.75 4.62 3.68 3f6aA1 PHE 108 HB2 -0.25 -0.04 0.05 -0.04 3.15 2.86 3f6aA1 PHE 108 HB3 -0.44 0.03 0.02 -0.04 3.06 2.62 3f6aA1 PHE 108 HD2 -1.92 0.02 -0.04 -0.04 7.28 5.30 3f6aA1 PHE 108 HE2 -0.46 0.02 -0.04 -0.04 7.38 6.87 3f6aA1 PHE 108 HZ -0.24 -0.05 -0.04 -0.04 7.32 6.94 3f6aA1 GLU 109 H 0.08 -0.09 -0.24 -0.55 8.60 7.81 3f6aA1 GLU 109 HA 0.18 0.04 0.41 -0.75 4.29 4.16 3f6aA1 GLU 109 HB2 0.07 -0.11 0.07 -0.04 2.09 2.08 3f6aA1 GLU 109 HB3 0.07 0.03 -0.03 -0.04 1.99 2.02 3f6aA1 GLU 109 HG2 0.08 0.14 -0.07 -0.04 2.34 2.45 3f6aA1 GLU 109 HG3 0.07 -0.03 0.03 -0.04 2.34 2.38 3f6aA1 THR 110 H 0.16 0.15 0.23 -0.55 8.28 8.26 3f6aA1 THR 110 HA 0.13 0.31 0.87 -0.75 4.39 4.95 3f6aA1 THR 110 HB 0.07 0.02 0.03 -0.04 4.32 4.40 3f6aA1 THR 110 HG23 0.25 0.04 -0.27 -0.04 1.22 1.20 3f6aA1 SER 111 H 0.06 0.61 -0.21 -0.55 8.46 8.37 3f6aA1 SER 111 HA 0.04 0.13 0.67 -0.75 4.49 4.58 3f6aA1 SER 111 HB2 0.04 -0.02 -0.21 -0.04 3.95 3.72 3f6aA1 SER 111 HB3 0.04 0.00 0.04 -0.04 3.93 3.97 3f6aA1 PRO 112 HA 0.02 -0.04 0.04 -0.51 4.44 3.95 3f6aA1 PRO 112 HB2 0.02 -0.07 -0.11 -0.04 2.28 2.08 3f6aA1 PRO 112 HB3 0.03 0.11 0.01 -0.04 2.02 2.14 3f6aA1 PRO 112 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 3f6aA1 PRO 112 HG3 0.03 0.17 0.06 -0.04 2.03 2.24 3f6aA1 PRO 112 HD2 0.03 0.04 0.06 -0.04 3.68 3.77 3f6aA1 PRO 112 HD3 0.04 0.07 -0.21 -0.04 3.65 3.51 3f6aA1 GLU 113 H 0.02 0.70 0.30 -0.55 8.60 9.07 3f6aA1 GLU 113 HA 0.01 0.04 0.59 -0.75 4.29 4.18 3f6aA1 GLU 113 HB2 0.01 0.11 0.21 -0.04 2.09 2.39 3f6aA1 GLU 113 HB3 0.01 -0.13 0.16 -0.04 1.99 1.99 3f6aA1 GLU 113 HG2 0.01 -0.05 0.06 -0.04 2.34 2.32 3f6aA1 GLU 113 HG3 0.01 0.16 0.15 -0.04 2.34 2.62 3f6aA1 ILE 114 H 0.01 0.05 0.14 -0.55 8.25 7.90 3f6aA1 ILE 114 HA 0.00 0.02 0.35 -0.75 4.18 3.80 3f6aA1 ILE 114 HB 0.01 -0.00 0.15 -0.04 1.89 2.00 3f6aA1 ILE 114 HG12 -0.00 0.05 -0.18 -0.04 1.49 1.32 3f6aA1 ILE 114 HG13 0.00 -0.02 0.07 -0.04 1.21 1.22 3f6aA1 ILE 114 HG23 0.01 -0.00 0.00 -0.04 0.93 0.90 3f6aA1 ILE 114 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.83 3f6aA1 GLY 115 H -0.00 0.10 0.15 -0.55 8.43 8.13 3f6aA1 GLY 115 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.79 3f6aA1 GLY 115 HA3 -0.01 0.03 0.40 -0.51 4.01 3.92 3f6aA1 GLU 116 H -0.00 0.40 -0.37 -0.55 8.60 8.09 3f6aA1 GLU 116 HA -0.02 0.06 0.62 -0.75 4.29 4.21 3f6aA1 GLU 116 HB2 0.02 0.10 -0.01 -0.04 2.09 2.15 3f6aA1 GLU 116 HB3 0.04 -0.06 0.12 -0.04 1.99 2.06 3f6aA1 GLU 116 HG2 0.01 0.09 -0.23 -0.04 2.34 2.17 3f6aA1 GLU 116 HG3 0.02 0.19 -0.03 -0.04 2.34 2.48 3f6aA1 SER 117 H -0.03 0.11 0.13 -0.55 8.46 8.13 3f6aA1 SER 117 HA -0.08 -0.03 0.40 -0.75 4.49 4.02 3f6aA1 SER 117 HB2 -0.30 0.17 0.09 -0.04 3.95 3.86 3f6aA1 SER 117 HB3 -0.09 -0.02 0.06 -0.04 3.93 3.85 3f6aA1 LYS 118 H -0.02 0.05 0.17 -0.55 8.42 8.06 3f6aA1 LYS 118 HA 0.02 0.30 0.83 -0.75 4.32 4.71 3f6aA1 LYS 118 HB2 -0.00 -0.08 0.08 -0.04 1.87 1.83 3f6aA1 LYS 118 HB3 0.01 -0.02 0.17 -0.04 1.79 1.90 3f6aA1 LYS 118 HG2 -0.01 0.13 -0.05 -0.04 1.46 1.49 3f6aA1 LYS 118 HG3 0.00 -0.09 -0.01 -0.04 1.46 1.32 3f6aA1 LYS 118 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.58 3f6aA1 LYS 118 HD3 0.01 0.18 -0.27 -0.04 1.68 1.56 3f6aA1 LYS 118 HE2 0.01 0.17 -0.30 -0.04 2.99 2.83 3f6aA1 LYS 118 HE3 0.00 0.09 -0.15 -0.04 2.99 2.89 3f6aA1 ILE 119 H -0.01 0.12 -0.14 -0.55 8.25 7.67 3f6aA1 ILE 119 HA 0.01 0.20 0.93 -0.75 4.18 4.57 3f6aA1 ILE 119 HB -0.01 -0.08 0.23 -0.04 1.89 1.99 3f6aA1 ILE 119 HG12 -0.00 0.08 -0.07 -0.04 1.49 1.46 3f6aA1 ILE 119 HG13 -0.01 -0.11 -0.10 -0.04 1.21 0.95 3f6aA1 ILE 119 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 3f6aA1 ILE 119 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.83 3f6aA1 LEU 120 H 0.01 0.28 0.09 -0.55 8.37 8.20 3f6aA1 LEU 120 HA 0.00 0.30 1.08 -0.75 4.35 4.98 3f6aA1 LEU 120 HB2 -0.01 -0.04 0.05 -0.04 1.64 1.60 3f6aA1 LEU 120 HB3 -0.16 0.02 -0.05 -0.04 1.64 1.41 3f6aA1 LEU 120 HG 0.00 0.03 -0.13 -0.04 1.64 1.50 3f6aA1 LEU 120 HD13 0.05 0.00 -0.48 -0.04 0.93 0.45 3f6aA1 LEU 120 HD23 -0.04 0.05 -0.04 -0.04 0.89 0.81 3f6aA1 LYS 121 H -0.06 0.66 0.32 -0.55 8.42 8.79 3f6aA1 LYS 121 HA -0.09 0.14 0.97 -0.75 4.32 4.58 3f6aA1 LYS 121 HB2 -0.06 0.01 -0.04 -0.04 1.87 1.74 3f6aA1 LYS 121 HB3 -0.38 0.02 -0.00 -0.04 1.79 1.39 3f6aA1 LYS 121 HG2 -0.05 0.10 -0.18 -0.04 1.46 1.29 3f6aA1 LYS 121 HG3 -0.00 -0.06 -0.46 -0.04 1.46 0.90 3f6aA1 LYS 121 HD2 -0.01 -0.04 -0.10 -0.04 1.69 1.50 3f6aA1 LYS 121 HD3 0.03 -0.01 -0.12 -0.04 1.68 1.54 3f6aA1 LYS 121 HE2 -0.29 0.06 -0.04 -0.04 2.99 2.68 3f6aA1 LYS 121 HE3 -0.10 0.00 -0.01 -0.04 2.99 2.84 3f6aA1 TRP 122 H 0.04 0.13 0.17 -0.55 7.97 7.76 3f6aA1 TRP 122 HA 0.08 0.35 0.84 -0.75 4.62 5.12 3f6aA1 TRP 122 HB2 -0.28 -0.06 0.08 -0.04 3.23 2.92 3f6aA1 TRP 122 HB3 -0.05 -0.03 -0.10 -0.04 3.23 3.01 3f6aA1 TRP 122 HD1 -0.08 -0.04 -0.03 -0.04 7.22 7.03 3f6aA1 TRP 122 HE1 0.16 0.46 0.03 -0.04 10.20 10.81 3f6aA1 TRP 122 HE3 0.23 -0.05 -0.59 -0.04 7.59 7.14 3f6aA1 TRP 122 HZ2 0.13 0.15 -0.13 -0.04 7.44 7.54 3f6aA1 TRP 122 HZ3 0.13 0.07 -0.18 -0.04 7.13 7.12 3f6aA1 TRP 122 HH2 0.07 -0.03 -0.28 -0.04 7.19 6.91 3f6aA1 TYR 123 H 0.42 0.64 0.36 -0.55 8.29 9.16 3f6aA1 TYR 123 HA 0.08 0.09 1.09 -0.75 4.56 5.07 3f6aA1 TYR 123 HB2 0.07 0.02 0.08 -0.04 3.06 3.19 3f6aA1 TYR 123 HB3 0.04 0.19 0.03 -0.04 2.98 3.20 3f6aA1 TYR 123 HD2 0.01 0.15 -0.01 -0.04 7.15 7.26 3f6aA1 TYR 123 HE2 -0.02 -0.02 -0.09 -0.04 6.85 6.67 3f6aA1 SER 124 H 0.12 0.05 0.20 -0.55 8.46 8.28 3f6aA1 SER 124 HA 0.11 0.40 0.74 -0.75 4.49 4.98 3f6aA1 SER 124 HB2 0.05 0.00 0.19 -0.04 3.95 4.14 3f6aA1 SER 124 HB3 0.04 0.09 0.12 -0.04 3.93 4.14 3f6aA1 LYS 125 H 0.05 0.25 0.18 -0.55 8.42 8.34 3f6aA1 LYS 125 HA 0.04 0.16 0.29 -0.75 4.32 4.05 3f6aA1 LYS 125 HB2 0.02 0.08 0.10 -0.04 1.87 2.03 3f6aA1 LYS 125 HB3 0.02 -0.06 0.07 -0.04 1.79 1.79 3f6aA1 LYS 125 HG2 0.01 -0.04 -0.08 -0.04 1.46 1.31 3f6aA1 LYS 125 HG3 0.00 0.01 0.07 -0.04 1.46 1.51 3f6aA1 LYS 125 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 3f6aA1 LYS 125 HD3 -0.01 0.06 0.02 -0.04 1.68 1.72 3f6aA1 LYS 125 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 3f6aA1 LYS 125 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 3f6aA1 GLU 126 H 0.04 -0.01 -0.34 -0.55 8.60 7.74 3f6aA1 GLU 126 HA 0.02 0.10 0.44 -0.75 4.29 4.10 3f6aA1 GLU 126 HB2 0.03 -0.05 0.05 -0.04 2.09 2.08 3f6aA1 GLU 126 HB3 0.02 0.03 -0.01 -0.04 1.99 1.98 3f6aA1 GLU 126 HG2 0.01 0.03 -0.01 -0.04 2.34 2.34 3f6aA1 GLU 126 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 3f6aA1 ASP 127 H 0.07 0.02 -0.23 -0.55 8.40 7.71 3f6aA1 ASP 127 HA 0.06 0.02 0.40 -0.75 4.63 4.36 3f6aA1 ASP 127 HB2 0.23 0.03 0.25 -0.04 2.71 3.18 3f6aA1 ASP 127 HB3 0.22 0.03 0.16 -0.04 2.70 3.07 3f6aA1 LEU 128 H 0.03 0.81 -0.25 -0.55 8.37 8.41 3f6aA1 LEU 128 HA -0.01 0.21 0.72 -0.75 4.35 4.52 3f6aA1 LEU 128 HB2 0.01 0.46 0.03 -0.04 1.64 2.10 3f6aA1 LEU 128 HB3 -0.00 -0.32 0.24 -0.04 1.64 1.53 3f6aA1 LEU 128 HG -0.02 0.07 -0.01 -0.04 1.64 1.64 3f6aA1 LEU 128 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.89 3f6aA1 LEU 128 HD23 -0.02 -0.03 -0.16 -0.04 0.89 0.64 3f6aA1 LYS 129 H -0.00 0.18 0.14 -0.55 8.42 8.19 3f6aA1 LYS 129 HA -0.02 0.13 0.40 -0.75 4.32 4.07 3f6aA1 LYS 129 HB2 0.01 0.02 0.18 -0.04 1.87 2.03 3f6aA1 LYS 129 HB3 -0.00 -0.01 0.13 -0.04 1.79 1.87 3f6aA1 LYS 129 HG2 0.00 -0.01 0.11 -0.04 1.46 1.53 3f6aA1 LYS 129 HG3 0.00 0.04 -0.16 -0.04 1.46 1.29 3f6aA1 LYS 129 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 3f6aA1 LYS 129 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 3f6aA1 LYS 129 HE2 0.01 -0.02 0.00 -0.04 2.99 2.95 3f6aA1 LYS 129 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 3f6aA1 ASN 130 H -0.02 0.00 -0.97 -0.55 8.53 6.99 3f6aA1 ASN 130 HA -0.08 0.15 0.64 -0.75 4.76 4.72 3f6aA1 ASN 130 HB2 0.00 -0.05 -0.05 -0.04 2.88 2.74 3f6aA1 ASN 130 HB3 -0.03 -0.01 -0.06 -0.04 2.79 2.65 3f6aA1 ASN 130 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.92 3f6aA1 ASN 130 HD22 0.01 -0.04 -0.08 -0.04 7.74 7.59 3f6aA1 ALA 131 H -0.08 0.27 -0.12 -0.55 8.40 7.92 3f6aA1 ALA 131 HA -0.18 0.07 0.47 -0.75 4.34 3.95 3f6aA1 ALA 131 HB3 -0.01 -0.00 0.02 -0.04 1.41 1.38 3f6aA1 HIS 132 H -0.03 0.10 0.09 -0.55 8.41 8.03 3f6aA1 HIS 132 HA 0.01 0.24 0.78 -0.75 4.63 4.91 3f6aA1 HIS 132 HB2 0.02 -0.02 0.04 -0.04 3.26 3.26 3f6aA1 HIS 132 HB3 0.01 -0.01 0.17 -0.04 3.20 3.32 3f6aA1 HIS 132 HD2 0.02 -0.06 -0.04 -0.04 6.97 6.85 3f6aA1 HIS 132 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.65 3f6aA1 ASN 133 H 0.02 0.09 -0.07 -0.55 8.53 8.02 3f6aA1 ASN 133 HA 0.04 0.22 0.66 -0.75 4.76 4.93 3f6aA1 ASN 133 HB2 0.03 0.05 0.11 -0.04 2.88 3.03 3f6aA1 ASN 133 HB3 0.05 0.05 -0.15 -0.04 2.79 2.70 3f6aA1 ASN 133 HD21 0.07 0.04 -0.07 -0.04 7.03 7.03 3f6aA1 ASN 133 HD22 0.04 -0.03 -0.05 -0.04 7.74 7.65 3f6aA1 ILE 134 H 0.00 0.23 -0.16 -0.55 8.25 7.77 3f6aA1 ILE 134 HA -0.02 0.18 0.90 -0.75 4.18 4.48 3f6aA1 ILE 134 HB -0.07 0.02 0.01 -0.04 1.89 1.81 3f6aA1 ILE 134 HG12 -0.11 0.16 -0.16 -0.04 1.49 1.34 3f6aA1 ILE 134 HG13 -0.06 -0.33 -0.43 -0.04 1.21 0.36 3f6aA1 ILE 134 HG23 -0.08 0.07 -0.13 -0.04 0.93 0.75 3f6aA1 ILE 134 HD13 -0.37 0.03 -0.08 -0.04 0.88 0.42 3f6aA1 GLN 135 H -0.00 0.18 0.06 -0.55 8.47 8.16 3f6aA1 GLN 135 HA -0.00 0.07 0.35 -0.75 4.36 4.03 3f6aA1 GLN 135 HB2 0.01 -0.06 0.04 -0.04 2.15 2.09 3f6aA1 GLN 135 HB3 -0.00 -0.04 0.08 -0.04 2.02 2.02 3f6aA1 GLN 135 HG2 -0.01 0.04 0.01 -0.04 2.40 2.40 3f6aA1 GLN 135 HG3 -0.00 0.01 0.08 -0.04 2.39 2.43 3f6aA1 GLN 135 HE21 -0.00 0.09 -0.03 -0.04 6.97 6.99 3f6aA1 GLN 135 HE22 0.00 -0.16 -0.02 -0.04 7.69 7.48 3f6aA1 GLU 136 H -0.01 0.15 0.17 -0.55 8.60 8.36 3f6aA1 GLU 136 HA -0.02 0.18 0.39 -0.75 4.29 4.09 3f6aA1 GLU 136 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.11 3f6aA1 GLU 136 HB3 -0.02 0.04 0.02 -0.04 1.99 2.00 3f6aA1 GLU 136 HG2 -0.00 -0.03 0.12 -0.04 2.34 2.38 3f6aA1 GLU 136 HG3 -0.01 0.03 0.05 -0.04 2.34 2.36 3f6aA1 ASN 137 H -0.01 0.09 -0.10 -0.55 8.53 7.97 3f6aA1 ASN 137 HA -0.03 0.08 0.41 -0.75 4.76 4.47 3f6aA1 ASN 137 HB2 -0.03 0.06 0.04 -0.04 2.88 2.91 3f6aA1 ASN 137 HB3 -0.02 -0.01 0.07 -0.04 2.79 2.79 3f6aA1 ASN 137 HD21 0.01 0.04 -0.09 -0.04 7.03 6.95 3f6aA1 ASN 137 HD22 -0.00 0.01 -0.08 -0.04 7.74 7.63 3f6aA1 ILE 138 H 0.02 0.08 -0.49 -0.55 8.25 7.31 3f6aA1 ILE 138 HA 0.17 0.10 0.46 -0.75 4.18 4.16 3f6aA1 ILE 138 HB 0.03 0.09 0.02 -0.04 1.89 2.00 3f6aA1 ILE 138 HG12 0.05 -0.17 -0.04 -0.04 1.49 1.29 3f6aA1 ILE 138 HG13 0.05 0.04 0.03 -0.04 1.21 1.29 3f6aA1 ILE 138 HG23 0.17 0.03 -0.07 -0.04 0.93 1.02 3f6aA1 ILE 138 HD13 0.19 0.03 -0.05 -0.04 0.88 1.00 3f6aA1 LEU 139 H -0.02 0.30 -0.21 -0.55 8.37 7.90 3f6aA1 LEU 139 HA -0.06 0.05 0.31 -0.75 4.35 3.91 3f6aA1 LEU 139 HB2 -0.03 0.13 0.13 -0.04 1.64 1.82 3f6aA1 LEU 139 HB3 -0.04 -0.08 -0.07 -0.04 1.64 1.40 3f6aA1 LEU 139 HG -0.04 0.14 -0.16 -0.04 1.64 1.53 3f6aA1 LEU 139 HD13 -0.03 -0.04 -0.11 -0.04 0.93 0.71 3f6aA1 LEU 139 HD23 -0.09 -0.03 -0.04 -0.04 0.89 0.69 3f6aA1 VAL 140 H -0.05 0.33 -0.35 -0.55 8.24 7.62 3f6aA1 VAL 140 HA -0.06 0.02 0.28 -0.75 4.13 3.61 3f6aA1 VAL 140 HB -0.06 0.14 0.12 -0.04 2.12 2.28 3f6aA1 VAL 140 HG13 -0.06 -0.02 0.06 -0.04 0.97 0.91 3f6aA1 VAL 140 HG23 -0.04 0.04 -0.01 -0.04 0.95 0.89 3f6aA1 ALA 142 HA -0.29 -0.10 0.27 -0.75 4.34 3.46 3f6aA1 ALA 142 HB3 0.04 0.02 -0.02 -0.04 1.41 1.41 3f6aA1 THR 143 H -0.15 0.52 -1.30 -0.55 8.28 6.80 3f6aA1 THR 143 HA -0.06 0.00 0.45 -0.75 4.39 4.02 3f6aA1 THR 143 HB -0.07 0.14 0.16 -0.04 4.32 4.51 3f6aA1 THR 143 HG23 -0.03 -0.05 -0.04 -0.04 1.22 1.05 3f6aA1 GLU 144 H -0.17 0.65 0.34 -0.55 8.60 8.87 3f6aA1 GLU 144 HA -0.07 0.02 0.43 -0.75 4.29 3.91 3f6aA1 GLU 144 HB2 -0.10 0.00 -0.05 -0.04 2.09 1.89 3f6aA1 GLU 144 HB3 0.08 -0.03 -0.04 -0.04 1.99 1.95 3f6aA1 GLU 144 HG2 0.01 -0.06 0.04 -0.04 2.34 2.28 3f6aA1 GLU 144 HG3 -0.04 0.39 0.11 -0.04 2.34 2.75 3f6aA1 ALA 145 H -0.58 0.19 -0.36 -0.55 8.40 7.10 3f6aA1 ALA 145 HA -0.71 -0.02 0.32 -0.75 4.34 3.18 3f6aA1 ALA 145 HB3 -0.56 0.07 0.01 -0.04 1.41 0.88 3f6aA1 LEU 146 H -0.15 0.45 -0.33 -0.55 8.37 7.80 3f6aA1 LEU 146 HA -0.02 0.18 0.23 -0.75 4.35 3.98 3f6aA1 LEU 146 HB2 -0.03 0.08 0.13 -0.04 1.64 1.77 3f6aA1 LEU 146 HB3 0.00 -0.11 -0.11 -0.04 1.64 1.38 3f6aA1 LEU 146 HG 0.03 0.09 -0.12 -0.04 1.64 1.60 3f6aA1 LEU 146 HD13 0.06 -0.02 -0.18 -0.04 0.93 0.75 3f6aA1 LEU 146 HD23 0.10 -0.02 -0.38 -0.04 0.89 0.54 3f6aA1 ASP 147 H -0.08 0.66 -0.07 -0.55 8.40 8.36 3f6aA1 ASP 147 HA -0.03 -0.05 0.36 -0.75 4.63 4.15 3f6aA1 ASP 147 HB2 -0.05 0.07 0.14 -0.04 2.71 2.83 3f6aA1 ASP 147 HB3 -0.03 -0.08 0.03 -0.04 2.70 2.58 3f6aA1 LEU 148 H -0.10 0.52 -0.36 -0.55 8.37 7.89 3f6aA1 LEU 148 HA -0.08 0.02 0.54 -0.75 4.35 4.08 3f6aA1 LEU 148 HB2 -0.10 -0.04 0.05 -0.04 1.64 1.52 3f6aA1 LEU 148 HB3 -0.14 0.10 0.13 -0.04 1.64 1.68 3f6aA1 LEU 148 HG -0.36 0.02 -0.30 -0.04 1.64 0.96 3f6aA1 LEU 148 HD13 -0.27 -0.02 0.02 -0.04 0.93 0.62 3f6aA1 LEU 148 HD23 -0.84 -0.02 -0.04 -0.04 0.89 -0.06 3f6aA1 LEU 149 H -0.08 0.72 -0.02 -0.55 8.37 8.45 3f6aA1 LEU 149 HA -0.02 0.05 0.71 -0.75 4.35 4.34 3f6aA1 LEU 149 HB2 0.01 0.12 0.08 -0.04 1.64 1.81 3f6aA1 LEU 149 HB3 0.03 -0.08 0.13 -0.04 1.64 1.68 3f6aA1 LEU 149 HG -0.07 -0.02 -0.05 -0.04 1.64 1.46 3f6aA1 LEU 149 HD13 0.10 -0.04 -0.16 -0.04 0.93 0.80 3f6aA1 LEU 149 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.69 3f6aA1 GLU 150 H -0.02 0.13 -0.79 -0.55 8.60 7.37 3f6aA1 GLU 150 HA -0.00 0.01 0.12 -0.75 4.29 3.66 3f6aA1 GLU 150 HB2 0.00 -0.07 -0.18 -0.04 2.09 1.80 3f6aA1 GLU 150 HB3 0.00 0.25 0.15 -0.04 1.99 2.36 3f6aA1 GLU 150 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 3f6aA1 GLU 150 HG3 0.00 -0.04 0.02 -0.04 2.34 2.28