============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 8 0.840 -13.295 33.381 69.572 -99.200 -91.000 TYR 19 0.840 -3.670 26.275 79.515 -99.200 -91.000 TRP 23 1.040 0.626 30.826 76.131 -99.200 -91.000 TRP6 23 1.020 -0.175 28.619 75.876 -99.200 -91.000 TYR 37 0.840 -13.667 14.032 68.554 -99.200 -91.000 HIS 62 0.900 -5.681 9.733 63.137 -99.200 -91.000 PHE 64 1.000 -14.210 8.657 70.370 -99.200 -91.000 HIS 70 0.900 -15.210 23.147 59.493 -99.200 -91.000 HIS 80 0.900 -5.486 40.552 83.614 -99.200 -91.000 PHE 97 1.000 -1.981 18.592 53.252 -99.200 -91.000 TYR 98 0.840 -5.434 9.369 58.019 -99.200 -91.000 TRP 99 1.040 -9.033 12.601 58.913 -99.200 -91.000 TRP6 99 1.020 -7.744 13.183 60.803 -99.200 -91.000 PHE 116 1.000 -13.012 27.382 60.281 -99.200 -91.000 TYR 125 0.840 4.372 27.107 45.993 -99.200 -91.000 HIS 126 0.900 1.498 18.577 51.797 -99.200 -91.000 TRP 127 1.040 4.833 16.107 52.023 -99.200 -91.000 TRP6 127 1.020 4.286 13.831 51.656 -99.200 -91.000 TYR 131 0.840 5.865 10.891 46.647 -99.200 -91.000 HIS 132 0.900 -2.879 15.001 41.822 -99.200 -91.000 TRP 139 1.040 -5.421 12.639 51.270 -99.200 -91.000 TRP6 139 1.020 -4.111 14.085 49.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3b8fB1 LEU 1 HA -0.02 0.01 0.18 -0.75 4.35 3.77 3b8fB1 LEU 1 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.61 3b8fB1 LEU 1 HB3 -0.01 -0.03 -0.06 -0.04 1.64 1.50 3b8fB1 LEU 1 HG -0.01 -0.00 0.02 -0.04 1.64 1.60 3b8fB1 LEU 1 HD13 -0.01 0.00 0.04 -0.04 0.93 0.92 3b8fB1 LEU 1 HD23 -0.01 0.00 0.02 -0.04 0.89 0.87 3b8fB1 ASN 2 H -0.01 0.18 0.13 -0.55 8.53 8.28 3b8fB1 ASN 2 HA -0.03 0.29 0.81 -0.75 4.76 5.08 3b8fB1 ASN 2 HB2 -0.01 0.00 0.04 -0.04 2.88 2.88 3b8fB1 ASN 2 HB3 -0.00 -0.12 0.06 -0.04 2.79 2.68 3b8fB1 ASN 2 HD21 -0.01 0.06 -0.08 -0.04 7.03 6.96 3b8fB1 ASN 2 HD22 -0.01 -0.01 -0.06 -0.04 7.74 7.62 3b8fB1 ILE 3 H -0.04 0.23 0.14 -0.55 8.25 8.03 3b8fB1 ILE 3 HA -0.08 0.12 0.34 -0.75 4.18 3.80 3b8fB1 ILE 3 HB -0.13 -0.04 0.12 -0.04 1.89 1.80 3b8fB1 ILE 3 HG12 -0.22 0.05 0.02 -0.04 1.49 1.31 3b8fB1 ILE 3 HG13 -0.13 0.01 0.08 -0.04 1.21 1.13 3b8fB1 ILE 3 HG23 -0.59 0.02 -0.21 -0.04 0.93 0.10 3b8fB1 ILE 3 HD13 -0.33 0.02 -0.02 -0.04 0.88 0.52 3b8fB1 GLU 4 H 0.07 0.11 -0.15 -0.55 8.60 8.08 3b8fB1 GLU 4 HA 0.28 0.08 0.31 -0.75 4.29 4.20 3b8fB1 GLU 4 HB2 0.03 -0.05 0.06 -0.04 2.09 2.09 3b8fB1 GLU 4 HB3 -0.02 0.04 -0.12 -0.04 1.99 1.86 3b8fB1 GLU 4 HG2 0.00 0.20 0.01 -0.04 2.34 2.51 3b8fB1 GLU 4 HG3 0.13 -0.03 -0.07 -0.04 2.34 2.34 3b8fB1 GLN 5 H 0.02 0.15 -0.21 -0.55 8.47 7.88 3b8fB1 GLN 5 HA 0.02 0.08 0.30 -0.75 4.36 4.00 3b8fB1 GLN 5 HB2 -0.02 -0.02 0.08 -0.04 2.15 2.14 3b8fB1 GLN 5 HB3 0.00 0.08 0.10 -0.04 2.02 2.15 3b8fB1 GLN 5 HG2 -0.01 0.05 0.00 -0.04 2.40 2.40 3b8fB1 GLN 5 HG3 0.03 0.01 -0.08 -0.04 2.39 2.31 3b8fB1 GLN 5 HE21 -0.06 0.04 -0.01 -0.04 6.97 6.89 3b8fB1 GLN 5 HE22 0.08 0.01 -0.00 -0.04 7.69 7.74 3b8fB1 GLN 6 H 0.01 0.46 -0.10 -0.55 8.47 8.30 3b8fB1 GLN 6 HA 0.02 0.05 0.40 -0.75 4.36 4.08 3b8fB1 GLN 6 HB2 -0.02 0.07 0.01 -0.04 2.15 2.17 3b8fB1 GLN 6 HB3 -0.02 0.04 0.04 -0.04 2.02 2.04 3b8fB1 GLN 6 HG2 -0.03 -0.02 -0.38 -0.04 2.40 1.94 3b8fB1 GLN 6 HG3 -0.02 -0.03 -0.04 -0.04 2.39 2.27 3b8fB1 GLN 6 HE21 -0.05 0.04 -0.05 -0.04 6.97 6.87 3b8fB1 GLN 6 HE22 -0.04 -0.03 -0.06 -0.04 7.69 7.51 3b8fB1 LEU 7 H 0.04 0.60 -0.14 -0.55 8.37 8.33 3b8fB1 LEU 7 HA 0.02 0.02 0.43 -0.75 4.35 4.06 3b8fB1 LEU 7 HB2 0.16 0.11 0.07 -0.04 1.64 1.93 3b8fB1 LEU 7 HB3 0.12 -0.07 -0.11 -0.04 1.64 1.54 3b8fB1 LEU 7 HG -0.03 0.06 -0.00 -0.04 1.64 1.63 3b8fB1 LEU 7 HD13 0.03 -0.02 -0.18 -0.04 0.93 0.72 3b8fB1 LEU 7 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 3b8fB1 TYR 8 H 0.16 0.52 -0.19 -0.55 8.29 8.23 3b8fB1 TYR 8 HA -0.02 -0.02 0.39 -0.75 4.56 4.16 3b8fB1 TYR 8 HB2 -0.04 0.01 0.07 -0.04 3.06 3.06 3b8fB1 TYR 8 HB3 -0.02 0.12 0.14 -0.04 2.98 3.18 3b8fB1 TYR 8 HD2 -0.04 0.01 -0.15 -0.04 7.15 6.93 3b8fB1 TYR 8 HE2 -0.03 0.03 -0.08 -0.04 6.85 6.72 3b8fB1 ASP 9 H 0.14 0.65 -0.11 -0.55 8.40 8.54 3b8fB1 ASP 9 HA 0.01 -0.01 0.38 -0.75 4.63 4.25 3b8fB1 ASP 9 HB2 0.04 0.09 0.16 -0.04 2.71 2.95 3b8fB1 ASP 9 HB3 0.02 -0.05 -0.01 -0.04 2.70 2.62 3b8fB1 VAL 10 H -0.01 0.65 -0.14 -0.55 8.24 8.19 3b8fB1 VAL 10 HA -0.03 0.04 0.42 -0.75 4.13 3.81 3b8fB1 VAL 10 HB -0.02 -0.04 0.02 -0.04 2.12 2.04 3b8fB1 VAL 10 HG13 -0.02 0.11 -0.01 -0.04 0.97 1.01 3b8fB1 VAL 10 HG23 -0.01 0.03 -0.12 -0.04 0.95 0.80 3b8fB1 VAL 11 H -0.07 0.47 -0.27 -0.55 8.24 7.81 3b8fB1 VAL 11 HA -0.04 0.03 0.35 -0.75 4.13 3.71 3b8fB1 VAL 11 HB -0.15 0.11 0.04 -0.04 2.12 2.08 3b8fB1 VAL 11 HG13 -0.08 -0.05 -0.25 -0.04 0.97 0.55 3b8fB1 VAL 11 HG23 -0.01 0.03 -0.21 -0.04 0.95 0.72 3b8fB1 LYS 12 H -0.27 0.66 -0.06 -0.55 8.42 8.19 3b8fB1 LYS 12 HA -0.20 -0.01 0.35 -0.75 4.32 3.70 3b8fB1 LYS 12 HB2 -0.52 0.02 0.06 -0.04 1.87 1.38 3b8fB1 LYS 12 HB3 -0.19 0.08 0.12 -0.04 1.79 1.76 3b8fB1 LYS 12 HG2 -0.08 0.01 -0.27 -0.04 1.46 1.08 3b8fB1 LYS 12 HG3 -0.13 -0.03 -0.03 -0.04 1.46 1.23 3b8fB1 LYS 12 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 3b8fB1 LYS 12 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 3b8fB1 LYS 12 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.90 3b8fB1 LYS 12 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.89 3b8fB1 GLN 13 H -0.08 0.56 -0.23 -0.55 8.47 8.17 3b8fB1 GLN 13 HA -0.04 0.01 0.40 -0.75 4.36 3.97 3b8fB1 GLN 13 HB2 -0.03 0.05 0.10 -0.04 2.15 2.22 3b8fB1 GLN 13 HB3 -0.03 0.12 0.11 -0.04 2.02 2.17 3b8fB1 GLN 13 HG2 -0.02 -0.00 -0.24 -0.04 2.40 2.09 3b8fB1 GLN 13 HG3 -0.02 -0.04 0.01 -0.04 2.39 2.30 3b8fB1 GLN 13 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 3b8fB1 GLN 13 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.58 3b8fB1 LEU 14 H -0.04 0.49 -0.19 -0.55 8.37 8.08 3b8fB1 LEU 14 HA -0.02 0.01 0.49 -0.75 4.35 4.07 3b8fB1 LEU 14 HB2 -0.01 0.02 0.10 -0.04 1.64 1.71 3b8fB1 LEU 14 HB3 -0.01 0.11 0.13 -0.04 1.64 1.83 3b8fB1 LEU 14 HG 0.03 0.01 -0.20 -0.04 1.64 1.44 3b8fB1 LEU 14 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 3b8fB1 LEU 14 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.79 3b8fB1 ILE 15 H -0.05 0.59 -0.20 -0.55 8.25 8.04 3b8fB1 ILE 15 HA 0.13 -0.01 0.25 -0.75 4.18 3.80 3b8fB1 ILE 15 HB -0.10 0.11 0.04 -0.04 1.89 1.90 3b8fB1 ILE 15 HG12 -0.10 -0.10 -0.33 -0.04 1.49 0.93 3b8fB1 ILE 15 HG13 -0.06 0.16 -0.11 -0.04 1.21 1.15 3b8fB1 ILE 15 HG23 -0.14 -0.01 -0.27 -0.04 0.93 0.47 3b8fB1 ILE 15 HD13 -0.19 -0.02 -0.24 -0.04 0.88 0.39 3b8fB1 GLU 16 H -0.05 0.54 -0.19 -0.55 8.60 8.36 3b8fB1 GLU 16 HA -0.04 0.08 0.27 -0.75 4.29 3.85 3b8fB1 GLU 16 HB2 -0.04 0.06 0.08 -0.04 2.09 2.16 3b8fB1 GLU 16 HB3 -0.03 -0.05 -0.01 -0.04 1.99 1.85 3b8fB1 GLU 16 HG2 -0.05 -0.01 -0.01 -0.04 2.34 2.24 3b8fB1 GLU 16 HG3 -0.06 0.09 0.01 -0.04 2.34 2.34 3b8fB1 GLN 17 H -0.03 0.37 -0.35 -0.55 8.47 7.91 3b8fB1 GLN 17 HA -0.04 0.03 0.52 -0.75 4.36 4.11 3b8fB1 GLN 17 HB2 -0.03 -0.05 0.08 -0.04 2.15 2.10 3b8fB1 GLN 17 HB3 -0.04 0.12 0.21 -0.04 2.02 2.28 3b8fB1 GLN 17 HG2 -0.06 0.02 -0.22 -0.04 2.40 2.10 3b8fB1 GLN 17 HG3 -0.04 -0.05 -0.02 -0.04 2.39 2.24 3b8fB1 GLN 17 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.85 3b8fB1 GLN 17 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.59 3b8fB1 ARG 18 H -0.08 0.54 -0.05 -0.55 8.46 8.32 3b8fB1 ARG 18 HA -0.20 0.04 0.34 -0.75 4.34 3.77 3b8fB1 ARG 18 HB2 -0.16 -0.08 0.05 -0.04 1.90 1.67 3b8fB1 ARG 18 HB3 -0.23 0.09 0.07 -0.04 1.80 1.69 3b8fB1 ARG 18 HG2 -0.34 -0.08 0.00 -0.04 1.67 1.21 3b8fB1 ARG 18 HG3 -1.33 0.02 -0.06 -0.04 1.67 0.27 3b8fB1 ARG 18 HD2 -0.28 0.05 0.16 -0.04 3.22 3.10 3b8fB1 ARG 18 HD3 -0.17 -0.03 0.03 -0.04 3.22 3.01 3b8fB1 TYR 19 H -0.01 0.59 -0.24 -0.55 8.29 8.07 3b8fB1 TYR 19 HA -0.01 0.12 0.88 -0.75 4.56 4.80 3b8fB1 TYR 19 HB2 -0.15 -0.03 0.16 -0.04 3.06 3.00 3b8fB1 TYR 19 HB3 -0.07 0.20 0.05 -0.04 2.98 3.12 3b8fB1 TYR 19 HD2 0.00 0.03 0.05 -0.04 7.15 7.19 3b8fB1 TYR 19 HE2 0.11 0.00 0.06 -0.04 6.85 6.99 3b8fB1 PRO 20 HA -0.02 0.13 0.48 -0.51 4.44 4.51 3b8fB1 PRO 20 HB2 -0.01 -0.09 -0.02 -0.04 2.28 2.12 3b8fB1 PRO 20 HB3 -0.02 0.10 0.11 -0.04 2.02 2.18 3b8fB1 PRO 20 HG2 -0.00 -0.08 0.03 -0.04 2.03 1.94 3b8fB1 PRO 20 HG3 -0.02 0.05 0.03 -0.04 2.03 2.05 3b8fB1 PRO 20 HD2 -0.01 0.10 -0.02 -0.04 3.68 3.71 3b8fB1 PRO 20 HD3 -0.05 0.28 -0.40 -0.04 3.65 3.43 3b8fB1 ASN 21 H 0.04 0.18 -0.21 -0.55 8.53 8.00 3b8fB1 ASN 21 HA -0.04 0.12 0.92 -0.75 4.76 5.00 3b8fB1 ASN 21 HB2 0.03 -0.00 -0.02 -0.04 2.88 2.85 3b8fB1 ASN 21 HB3 0.01 -0.09 0.08 -0.04 2.79 2.75 3b8fB1 ASN 21 HD21 -0.00 -0.01 -0.11 -0.04 7.03 6.86 3b8fB1 ASN 21 HD22 -0.03 -0.02 0.03 -0.04 7.74 7.68 3b8fB1 ASP 22 H -0.02 -0.05 0.17 -0.55 8.40 7.96 3b8fB1 ASP 22 HA 0.05 -0.05 0.40 -0.75 4.63 4.28 3b8fB1 ASP 22 HB2 0.12 0.28 0.18 -0.04 2.71 3.26 3b8fB1 ASP 22 HB3 0.11 -0.07 0.23 -0.04 2.70 2.93 3b8fB1 TRP 23 H 0.26 -0.01 0.21 -0.55 7.97 7.88 3b8fB1 TRP 23 HA -0.06 0.20 0.28 -0.75 4.62 4.27 3b8fB1 TRP 23 HB2 -0.05 -0.04 0.19 -0.04 3.23 3.29 3b8fB1 TRP 23 HB3 -0.07 -0.05 0.13 -0.04 3.23 3.20 3b8fB1 TRP 23 HD1 -0.05 -0.04 0.01 -0.04 7.22 7.10 3b8fB1 TRP 23 HE1 -0.06 -0.08 -0.11 -0.04 10.20 9.91 3b8fB1 TRP 23 HE3 -0.35 0.05 -0.26 -0.04 7.59 6.98 3b8fB1 TRP 23 HZ2 -0.09 -0.05 -0.09 -0.04 7.44 7.17 3b8fB1 TRP 23 HZ3 -0.50 0.05 -0.01 -0.04 7.13 6.63 3b8fB1 TRP 23 HH2 -0.15 -0.06 -0.04 -0.04 7.19 6.90 3b8fB1 GLY 24 H -1.10 0.45 0.25 -0.55 8.43 7.49 3b8fB1 GLY 24 HA2 -1.52 0.11 0.62 -0.51 4.01 2.71 3b8fB1 GLY 24 HA3 -0.60 0.13 0.33 -0.51 4.01 3.36 3b8fB1 GLY 25 H -1.35 0.36 0.24 -0.55 8.43 7.14 3b8fB1 GLY 25 HA2 -0.44 0.15 0.63 -0.51 4.01 3.84 3b8fB1 GLY 25 HA3 -0.53 -0.03 0.51 -0.51 4.01 3.45 3b8fB1 ALA 26 H -0.07 0.53 0.41 -0.55 8.40 8.72 3b8fB1 ALA 26 HA 0.10 0.06 0.68 -0.75 4.34 4.43 3b8fB1 ALA 26 HB3 0.06 0.05 0.06 -0.04 1.41 1.54 3b8fB1 ALA 27 H 0.07 0.66 0.43 -0.55 8.40 9.02 3b8fB1 ALA 27 HA 0.04 0.21 1.01 -0.75 4.34 4.84 3b8fB1 ALA 27 HB3 0.08 -0.00 -0.09 -0.04 1.41 1.36 3b8fB1 ALA 28 H 0.06 0.59 0.42 -0.55 8.40 8.93 3b8fB1 ALA 28 HA 0.06 0.30 0.95 -0.75 4.34 4.89 3b8fB1 ALA 28 HB3 0.02 -0.00 0.00 -0.04 1.41 1.39 3b8fB1 ILE 29 H 0.05 0.69 0.35 -0.55 8.25 8.80 3b8fB1 ILE 29 HA 0.01 0.28 1.00 -0.75 4.18 4.73 3b8fB1 ILE 29 HB 0.13 -0.04 0.07 -0.04 1.89 2.00 3b8fB1 ILE 29 HG12 0.07 -0.10 -0.38 -0.04 1.49 1.03 3b8fB1 ILE 29 HG13 0.07 -0.06 -0.25 -0.04 1.21 0.93 3b8fB1 ILE 29 HG23 -0.05 0.01 -0.20 -0.04 0.93 0.65 3b8fB1 ILE 29 HD13 0.03 0.02 0.07 -0.04 0.88 0.96 3b8fB1 ARG 30 H -0.04 0.55 0.32 -0.55 8.46 8.74 3b8fB1 ARG 30 HA -0.17 0.35 1.09 -0.75 4.34 4.85 3b8fB1 ARG 30 HB2 -0.12 -0.03 0.01 -0.04 1.90 1.71 3b8fB1 ARG 30 HB3 -0.04 -0.13 0.13 -0.04 1.80 1.71 3b8fB1 ARG 30 HG2 -0.10 0.17 -0.14 -0.04 1.67 1.56 3b8fB1 ARG 30 HG3 -0.15 0.12 -0.07 -0.04 1.67 1.54 3b8fB1 ARG 30 HD2 -0.26 -0.05 -0.05 -0.04 3.22 2.82 3b8fB1 ARG 30 HD3 -0.30 -0.08 -0.09 -0.04 3.22 2.72 3b8fB1 VAL 31 H -0.21 0.59 0.20 -0.55 8.24 8.28 3b8fB1 VAL 31 HA -0.19 0.27 0.96 -0.75 4.13 4.41 3b8fB1 VAL 31 HB -0.09 -0.07 -0.01 -0.04 2.12 1.91 3b8fB1 VAL 31 HG13 -0.07 0.00 -0.39 -0.04 0.97 0.48 3b8fB1 VAL 31 HG23 -0.15 0.00 -0.09 -0.04 0.95 0.67 3b8fB1 GLU 32 H -0.09 0.34 0.23 -0.55 8.60 8.53 3b8fB1 GLU 32 HA -0.07 0.07 0.19 -0.75 4.29 3.73 3b8fB1 GLU 32 HB2 -0.03 -0.05 0.19 -0.04 2.09 2.15 3b8fB1 GLU 32 HB3 -0.03 0.03 0.01 -0.04 1.99 1.96 3b8fB1 GLU 32 HG2 -0.05 -0.01 0.02 -0.04 2.34 2.26 3b8fB1 GLU 32 HG3 -0.08 0.12 0.04 -0.04 2.34 2.37 3b8fB1 ASP 33 H -0.06 0.06 -0.12 -0.55 8.40 7.72 3b8fB1 ASP 33 HA -0.05 0.20 0.67 -0.75 4.63 4.70 3b8fB1 ASP 33 HB2 -0.04 0.04 0.16 -0.04 2.71 2.83 3b8fB1 ASP 33 HB3 -0.03 0.03 0.08 -0.04 2.70 2.74 3b8fB1 GLY 34 H -0.10 0.46 -0.29 -0.55 8.43 7.96 3b8fB1 GLY 34 HA2 -0.11 0.03 0.25 -0.51 4.01 3.67 3b8fB1 GLY 34 HA3 -0.09 0.12 0.49 -0.51 4.01 4.02 3b8fB1 THR 35 H -0.15 -0.02 -0.35 -0.55 8.28 7.21 3b8fB1 THR 35 HA -0.20 0.08 0.54 -0.75 4.39 4.05 3b8fB1 THR 35 HB -0.35 -0.09 -0.04 -0.04 4.32 3.80 3b8fB1 THR 35 HG23 -0.47 0.02 -0.13 -0.04 1.22 0.60 3b8fB1 ILE 36 H -0.25 0.19 0.19 -0.55 8.25 7.82 3b8fB1 ILE 36 HA -0.28 0.33 1.07 -0.75 4.18 4.54 3b8fB1 ILE 36 HB -0.11 -0.03 0.10 -0.04 1.89 1.81 3b8fB1 ILE 36 HG12 -0.12 -0.04 -0.11 -0.04 1.49 1.18 3b8fB1 ILE 36 HG13 -0.15 0.15 -0.36 -0.04 1.21 0.81 3b8fB1 ILE 36 HG23 -0.05 -0.01 -0.20 -0.04 0.93 0.63 3b8fB1 ILE 36 HD13 -0.08 -0.02 -0.10 -0.04 0.88 0.64 3b8fB1 TYR 37 H -0.13 0.59 0.33 -0.55 8.29 8.52 3b8fB1 TYR 37 HA 0.02 0.18 0.92 -0.75 4.56 4.92 3b8fB1 TYR 37 HB2 0.02 -0.06 0.10 -0.04 3.06 3.07 3b8fB1 TYR 37 HB3 0.06 0.03 0.11 -0.04 2.98 3.13 3b8fB1 TYR 37 HD2 0.02 0.03 -0.07 -0.04 7.15 7.10 3b8fB1 TYR 37 HE2 -0.04 0.00 -0.14 -0.04 6.85 6.63 3b8fB1 THR 38 H 0.15 0.25 0.21 -0.55 8.28 8.34 3b8fB1 THR 38 HA 0.08 0.25 1.15 -0.75 4.39 5.11 3b8fB1 THR 38 HB 0.04 0.07 0.12 -0.04 4.32 4.51 3b8fB1 THR 38 HG23 0.02 -0.00 -0.20 -0.04 1.22 1.00 3b8fB1 SER 39 H 0.07 0.60 0.39 -0.55 8.46 8.98 3b8fB1 SER 39 HA 0.07 0.15 0.67 -0.75 4.49 4.63 3b8fB1 SER 39 HB2 0.08 0.08 0.16 -0.04 3.95 4.23 3b8fB1 SER 39 HB3 0.08 0.02 -0.10 -0.04 3.93 3.89 3b8fB1 VAL 40 H 0.09 0.23 0.25 -0.55 8.24 8.26 3b8fB1 VAL 40 HA 0.17 0.12 0.99 -0.75 4.13 4.66 3b8fB1 VAL 40 HB 0.34 0.11 0.18 -0.04 2.12 2.70 3b8fB1 VAL 40 HG13 0.15 0.00 -0.08 -0.04 0.97 1.00 3b8fB1 VAL 40 HG23 0.11 0.01 -0.10 -0.04 0.95 0.92 3b8fB1 ALA 41 H 0.22 0.13 0.14 -0.55 8.40 8.34 3b8fB1 ALA 41 HA 0.10 0.12 0.60 -0.75 4.34 4.40 3b8fB1 ALA 41 HB3 0.09 -0.02 0.08 -0.04 1.41 1.52 3b8fB1 PRO 42 HA 0.07 0.03 0.45 -0.51 4.44 4.48 3b8fB1 PRO 42 HB2 0.03 0.17 -0.04 -0.04 2.28 2.41 3b8fB1 PRO 42 HB3 0.04 -0.00 0.12 -0.04 2.02 2.13 3b8fB1 PRO 42 HG2 0.02 -0.06 0.13 -0.04 2.03 2.08 3b8fB1 PRO 42 HG3 0.03 0.11 0.11 -0.04 2.03 2.25 3b8fB1 PRO 42 HD2 0.05 0.06 0.31 -0.04 3.68 4.06 3b8fB1 PRO 42 HD3 0.06 0.14 0.22 -0.04 3.65 4.03 3b8fB1 ASP 43 H 0.07 0.10 0.19 -0.55 8.40 8.21 3b8fB1 ASP 43 HA 0.04 0.09 0.70 -0.75 4.63 4.71 3b8fB1 ASP 43 HB2 0.04 -0.03 0.10 -0.04 2.71 2.78 3b8fB1 ASP 43 HB3 0.04 0.01 0.03 -0.04 2.70 2.75 3b8fB1 VAL 44 H 0.01 0.21 0.10 -0.55 8.24 8.00 3b8fB1 VAL 44 HA 0.01 0.18 0.87 -0.75 4.13 4.44 3b8fB1 VAL 44 HB -0.00 -0.08 -0.11 -0.04 2.12 1.89 3b8fB1 VAL 44 HG13 0.00 0.05 -0.50 -0.04 0.97 0.49 3b8fB1 VAL 44 HG23 -0.02 -0.00 -0.21 -0.04 0.95 0.68 3b8fB1 ILE 45 H 0.00 0.09 0.13 -0.55 8.25 7.92 3b8fB1 ILE 45 HA -0.00 0.24 0.68 -0.75 4.18 4.34 3b8fB1 ILE 45 HB 0.00 0.01 0.11 -0.04 1.89 1.98 3b8fB1 ILE 45 HG12 0.00 -0.02 0.04 -0.04 1.49 1.47 3b8fB1 ILE 45 HG13 -0.00 0.00 -0.23 -0.04 1.21 0.94 3b8fB1 ILE 45 HG23 0.00 0.02 -0.07 -0.04 0.93 0.85 3b8fB1 ILE 45 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83 3b8fB1 ASN 46 H -0.00 0.08 0.08 -0.55 8.53 8.15 3b8fB1 ASN 46 HA -0.01 0.16 0.79 -0.75 4.76 4.95 3b8fB1 ASN 46 HB2 -0.00 0.08 0.02 -0.04 2.88 2.93 3b8fB1 ASN 46 HB3 -0.00 0.02 0.15 -0.04 2.79 2.91 3b8fB1 ASN 46 HD21 -0.00 0.03 -0.02 -0.04 7.03 7.00 3b8fB1 ASN 46 HD22 -0.00 0.04 -0.00 -0.04 7.74 7.73 3b8fB1 ALA 47 H -0.01 0.26 0.03 -0.55 8.40 8.13 3b8fB1 ALA 47 HA -0.02 0.10 0.34 -0.75 4.34 4.00 3b8fB1 ALA 47 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 3b8fB1 SER 48 H -0.01 0.06 -0.26 -0.55 8.46 7.71 3b8fB1 SER 48 HA -0.01 0.12 0.42 -0.75 4.49 4.26 3b8fB1 SER 48 HB2 -0.00 0.04 0.11 -0.04 3.95 4.05 3b8fB1 SER 48 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.90 3b8fB1 THR 49 H -0.00 0.47 -0.57 -0.55 8.28 7.62 3b8fB1 THR 49 HA 0.00 0.19 0.83 -0.75 4.39 4.66 3b8fB1 THR 49 HB 0.00 -0.00 0.14 -0.04 4.32 4.42 3b8fB1 THR 49 HG23 -0.00 -0.04 -0.06 -0.04 1.22 1.08 3b8fB1 GLU 50 H -0.01 0.34 -0.13 -0.55 8.60 8.26 3b8fB1 GLU 50 HA 0.00 0.10 0.52 -0.75 4.29 4.16 3b8fB1 GLU 50 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.09 3b8fB1 GLU 50 HB3 -0.02 0.05 0.10 -0.04 1.99 2.08 3b8fB1 GLU 50 HG2 -0.04 -0.06 -0.06 -0.04 2.34 2.13 3b8fB1 GLU 50 HG3 -0.01 -0.01 -0.23 -0.04 2.34 2.05 3b8fB1 LEU 51 H 0.02 0.25 0.23 -0.55 8.37 8.32 3b8fB1 LEU 51 HA 0.03 0.12 0.81 -0.75 4.35 4.55 3b8fB1 LEU 51 HB2 0.04 0.02 0.08 -0.04 1.64 1.73 3b8fB1 LEU 51 HB3 0.05 -0.05 0.02 -0.04 1.64 1.62 3b8fB1 LEU 51 HG 0.02 0.20 -0.45 -0.04 1.64 1.38 3b8fB1 LEU 51 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 3b8fB1 LEU 51 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 3b8fB1 CYS 52 H 0.06 0.10 0.10 -0.55 8.50 8.21 3b8fB1 CYS 52 HA 0.06 0.16 0.47 -0.75 4.58 4.51 3b8fB1 CYS 52 HB2 0.08 -0.08 0.09 -0.04 2.97 3.03 3b8fB1 CYS 52 HB3 0.06 0.05 0.10 -0.04 2.97 3.14 3b8fB1 MET 53 H 0.09 0.15 0.12 -0.55 8.47 8.29 3b8fB1 MET 53 HA 0.11 0.15 -0.11 -0.75 4.52 3.92 3b8fB1 MET 53 HB2 0.12 -0.02 0.03 -0.04 2.15 2.24 3b8fB1 MET 53 HB3 0.11 0.04 -0.21 -0.04 2.03 1.94 3b8fB1 MET 53 HG2 0.20 -0.06 -0.03 -0.04 2.63 2.71 3b8fB1 MET 53 HG3 0.19 0.02 0.02 -0.04 2.56 2.75 3b8fB1 MET 53 HE3 0.20 -0.01 -0.05 -0.04 2.10 2.20 3b8fB1 GLU 54 H 0.09 0.00 -0.32 -0.55 8.60 7.83 3b8fB1 GLU 54 HA 0.09 0.12 0.37 -0.75 4.29 4.11 3b8fB1 GLU 54 HB2 0.11 -0.04 -0.09 -0.04 2.09 2.03 3b8fB1 GLU 54 HB3 0.11 0.04 -0.02 -0.04 1.99 2.07 3b8fB1 GLU 54 HG2 0.09 0.07 -0.07 -0.04 2.34 2.39 3b8fB1 GLU 54 HG3 0.09 0.07 -0.07 -0.04 2.34 2.38 3b8fB1 THR 55 H 0.09 0.55 -0.41 -0.55 8.28 7.96 3b8fB1 THR 55 HA 0.12 -0.00 0.17 -0.75 4.39 3.93 3b8fB1 THR 55 HB 0.07 0.10 0.02 -0.04 4.32 4.47 3b8fB1 THR 55 HG23 0.07 0.01 -0.08 -0.04 1.22 1.18 3b8fB1 GLY 56 H 0.08 0.25 -0.24 -0.55 8.43 7.97 3b8fB1 GLY 56 HA2 0.05 0.08 0.28 -0.51 4.01 3.90 3b8fB1 GLY 56 HA3 0.06 0.09 0.30 -0.51 4.01 3.95 3b8fB1 ALA 57 H 0.09 0.17 -0.32 -0.55 8.40 7.79 3b8fB1 ALA 57 HA 0.08 0.08 0.24 -0.75 4.34 3.99 3b8fB1 ALA 57 HB3 0.13 0.01 -0.23 -0.04 1.41 1.28 3b8fB1 ILE 58 H 0.12 0.48 -0.15 -0.55 8.25 8.15 3b8fB1 ILE 58 HA 0.12 0.03 0.44 -0.75 4.18 4.01 3b8fB1 ILE 58 HB 0.20 0.09 0.05 -0.04 1.89 2.18 3b8fB1 ILE 58 HG12 0.28 0.02 -0.06 -0.04 1.49 1.69 3b8fB1 ILE 58 HG13 0.14 -0.01 -0.04 -0.04 1.21 1.26 3b8fB1 ILE 58 HG23 0.49 -0.00 -0.18 -0.04 0.93 1.19 3b8fB1 ILE 58 HD13 0.19 -0.04 -0.21 -0.04 0.88 0.77 3b8fB1 LEU 59 H 0.12 0.54 -0.20 -0.55 8.37 8.29 3b8fB1 LEU 59 HA 0.25 0.02 0.40 -0.75 4.35 4.26 3b8fB1 LEU 59 HB2 0.04 0.12 0.13 -0.04 1.64 1.89 3b8fB1 LEU 59 HB3 0.02 -0.03 0.03 -0.04 1.64 1.62 3b8fB1 LEU 59 HG 0.11 0.08 0.04 -0.04 1.64 1.82 3b8fB1 LEU 59 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.83 3b8fB1 LEU 59 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.86 3b8fB1 GLU 60 H -0.05 0.41 -0.23 -0.55 8.60 8.18 3b8fB1 GLU 60 HA -0.29 0.03 0.57 -0.75 4.29 3.85 3b8fB1 GLU 60 HB2 -0.17 0.11 0.17 -0.04 2.09 2.17 3b8fB1 GLU 60 HB3 -0.81 0.03 0.07 -0.04 1.99 1.24 3b8fB1 GLU 60 HG2 -0.21 -0.03 0.02 -0.04 2.34 2.08 3b8fB1 GLU 60 HG3 -0.16 -0.00 0.07 -0.04 2.34 2.20 3b8fB1 ALA 61 H -0.12 0.45 -0.15 -0.55 8.40 8.04 3b8fB1 ALA 61 HA 0.08 -0.05 0.36 -0.75 4.34 3.97 3b8fB1 ALA 61 HB3 -0.15 0.07 0.07 -0.04 1.41 1.35 3b8fB1 HIS 62 H 0.15 0.38 -0.18 -0.55 8.41 8.21 3b8fB1 HIS 62 HA 0.22 0.05 0.46 -0.75 4.63 4.61 3b8fB1 HIS 62 HB2 0.02 0.09 0.16 -0.04 3.26 3.50 3b8fB1 HIS 62 HB3 -0.02 -0.02 -0.00 -0.04 3.20 3.11 3b8fB1 HIS 62 HD2 0.12 -0.05 -0.22 -0.04 6.97 6.78 3b8fB1 HIS 62 HE1 -1.71 0.01 -0.02 -0.04 7.75 5.98 3b8fB1 LYS 63 H -0.05 0.49 -0.15 -0.55 8.42 8.15 3b8fB1 LYS 63 HA -0.10 0.01 0.44 -0.75 4.32 3.92 3b8fB1 LYS 63 HB2 -0.24 -0.02 0.13 -0.04 1.87 1.70 3b8fB1 LYS 63 HB3 -0.61 0.08 0.21 -0.04 1.79 1.43 3b8fB1 LYS 63 HG2 -0.79 0.01 -0.26 -0.04 1.46 0.38 3b8fB1 LYS 63 HG3 -0.26 -0.03 0.04 -0.04 1.46 1.17 3b8fB1 LYS 63 HD2 -0.27 -0.03 -0.02 -0.04 1.69 1.33 3b8fB1 LYS 63 HD3 -0.24 -0.02 0.00 -0.04 1.68 1.38 3b8fB1 LYS 63 HE2 -0.48 0.01 0.03 -0.04 2.99 2.51 3b8fB1 LYS 63 HE3 -1.26 0.01 -0.02 -0.04 2.99 1.69 3b8fB1 PHE 64 H -0.13 0.53 -0.06 -0.55 8.34 8.13 3b8fB1 PHE 64 HA 0.04 0.11 0.64 -0.75 4.62 4.65 3b8fB1 PHE 64 HB2 0.06 -0.01 0.02 -0.04 3.15 3.18 3b8fB1 PHE 64 HB3 0.08 -0.05 0.08 -0.04 3.06 3.13 3b8fB1 PHE 64 HD2 -0.15 0.03 -0.05 -0.04 7.28 7.06 3b8fB1 PHE 64 HE2 -0.06 -0.03 -0.02 -0.04 7.38 7.23 3b8fB1 PHE 64 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 3b8fB1 GLN 65 H 0.15 0.21 -0.59 -0.55 8.47 7.69 3b8fB1 GLN 65 HA 0.23 0.05 0.33 -0.75 4.36 4.21 3b8fB1 GLN 65 HB2 0.13 0.03 -0.21 -0.04 2.15 2.06 3b8fB1 GLN 65 HB3 0.14 0.02 0.19 -0.04 2.02 2.32 3b8fB1 GLN 65 HG2 0.17 -0.03 0.07 -0.04 2.40 2.57 3b8fB1 GLN 65 HG3 0.19 0.02 0.06 -0.04 2.39 2.62 3b8fB1 GLN 65 HE21 0.09 -0.05 0.02 -0.04 6.97 6.98 3b8fB1 GLN 65 HE22 0.14 0.01 0.02 -0.04 7.69 7.82 3b8fB1 LYS 66 H 0.19 0.40 0.03 -0.55 8.42 8.49 3b8fB1 LYS 66 HA 0.10 0.17 0.83 -0.75 4.32 4.67 3b8fB1 LYS 66 HB2 0.17 -0.04 -0.02 -0.04 1.87 1.95 3b8fB1 LYS 66 HB3 0.04 -0.18 0.05 -0.04 1.79 1.65 3b8fB1 LYS 66 HG2 0.09 0.07 -0.04 -0.04 1.46 1.54 3b8fB1 LYS 66 HG3 0.18 0.19 -0.46 -0.04 1.46 1.33 3b8fB1 LYS 66 HD2 0.16 -0.04 -0.09 -0.04 1.69 1.68 3b8fB1 LYS 66 HD3 0.02 -0.16 -0.03 -0.04 1.68 1.47 3b8fB1 LYS 66 HE2 0.03 0.03 -0.02 -0.04 2.99 3.00 3b8fB1 LYS 66 HE3 0.06 0.10 -0.04 -0.04 2.99 3.07 3b8fB1 LYS 67 H -0.00 0.08 0.17 -0.55 8.42 8.12 3b8fB1 LYS 67 HA -0.30 0.14 0.60 -0.75 4.32 4.01 3b8fB1 LYS 67 HB2 0.16 0.22 0.07 -0.04 1.87 2.28 3b8fB1 LYS 67 HB3 -0.00 -0.11 0.17 -0.04 1.79 1.80 3b8fB1 LYS 67 HG2 -0.10 -0.10 -0.31 -0.04 1.46 0.91 3b8fB1 LYS 67 HG3 -0.07 0.02 0.01 -0.04 1.46 1.38 3b8fB1 LYS 67 HD2 0.14 0.10 0.05 -0.04 1.69 1.93 3b8fB1 LYS 67 HD3 0.02 -0.08 -0.00 -0.04 1.68 1.58 3b8fB1 LYS 67 HE2 0.13 0.18 0.14 -0.04 2.99 3.40 3b8fB1 LYS 67 HE3 0.01 -0.07 0.05 -0.04 2.99 2.93 3b8fB1 VAL 68 H -1.71 0.18 0.21 -0.55 8.24 6.37 3b8fB1 VAL 68 HA -0.44 0.12 0.63 -0.75 4.13 3.68 3b8fB1 VAL 68 HB -0.94 0.02 0.15 -0.04 2.12 1.32 3b8fB1 VAL 68 HG13 -0.25 -0.01 -0.12 -0.04 0.97 0.56 3b8fB1 VAL 68 HG23 -1.45 0.01 -0.00 -0.04 0.95 -0.53 3b8fB1 THR 69 H -0.19 0.68 0.44 -0.55 8.28 8.66 3b8fB1 THR 69 HA -0.24 0.22 1.00 -0.75 4.39 4.63 3b8fB1 THR 69 HB -0.16 -0.03 0.01 -0.04 4.32 4.10 3b8fB1 THR 69 HG23 -0.10 0.02 -0.19 -0.04 1.22 0.91 3b8fB1 HIS 70 H -0.09 0.34 0.34 -0.55 8.41 8.46 3b8fB1 HIS 70 HA -0.26 0.41 1.01 -0.75 4.63 5.03 3b8fB1 HIS 70 HB2 -0.21 -0.11 0.03 -0.04 3.26 2.92 3b8fB1 HIS 70 HB3 -0.36 0.01 -0.05 -0.04 3.20 2.76 3b8fB1 HIS 70 HD2 -2.32 -0.04 -0.11 -0.04 6.97 4.46 3b8fB1 HIS 70 HE1 -0.21 0.03 -0.09 -0.04 7.75 7.44 3b8fB1 SER 71 H 0.12 0.61 0.42 -0.55 8.46 9.06 3b8fB1 SER 71 HA 0.08 0.26 0.99 -0.75 4.49 5.08 3b8fB1 SER 71 HB2 0.04 0.01 -0.08 -0.04 3.95 3.87 3b8fB1 SER 71 HB3 0.08 -0.03 0.10 -0.04 3.93 4.04 3b8fB1 ILE 72 H 0.11 0.66 0.40 -0.55 8.25 8.87 3b8fB1 ILE 72 HA 0.10 0.11 0.76 -0.75 4.18 4.41 3b8fB1 ILE 72 HB 0.18 0.00 -0.10 -0.04 1.89 1.93 3b8fB1 ILE 72 HG12 0.03 0.02 -0.25 -0.04 1.49 1.25 3b8fB1 ILE 72 HG13 0.02 0.00 0.06 -0.04 1.21 1.25 3b8fB1 ILE 72 HG23 0.08 0.01 -0.11 -0.04 0.93 0.86 3b8fB1 ILE 72 HD13 0.06 -0.00 -0.17 -0.04 0.88 0.73 3b8fB1 CYS 73 H 0.04 0.31 0.19 -0.55 8.50 8.50 3b8fB1 CYS 73 HA 0.03 0.24 0.98 -0.75 4.58 5.08 3b8fB1 CYS 73 HB2 0.07 -0.12 -0.06 -0.04 2.97 2.81 3b8fB1 CYS 73 HB3 0.06 0.33 0.14 -0.04 2.97 3.46 3b8fB1 LEU 74 H -0.02 0.55 0.37 -0.55 8.37 8.72 3b8fB1 LEU 74 HA -0.02 0.33 1.03 -0.75 4.35 4.94 3b8fB1 LEU 74 HB2 -0.14 -0.04 -0.05 -0.04 1.64 1.38 3b8fB1 LEU 74 HB3 -0.12 0.03 -0.07 -0.04 1.64 1.43 3b8fB1 LEU 74 HG -0.10 -0.08 -0.22 -0.04 1.64 1.20 3b8fB1 LEU 74 HD13 -0.50 -0.00 -0.11 -0.04 0.93 0.27 3b8fB1 LEU 74 HD23 0.06 0.04 -0.24 -0.04 0.89 0.72 3b8fB1 ALA 75 H -0.06 0.53 0.37 -0.55 8.40 8.70 3b8fB1 ALA 75 HA -0.37 0.24 0.90 -0.75 4.34 4.35 3b8fB1 ALA 75 HB3 0.03 -0.01 0.00 -0.04 1.41 1.39 3b8fB1 ARG 76 H -0.59 0.84 0.39 -0.55 8.46 8.54 3b8fB1 ARG 76 HA -0.11 0.18 0.79 -0.75 4.34 4.45 3b8fB1 ARG 76 HB2 -0.11 0.02 -0.10 -0.04 1.90 1.67 3b8fB1 ARG 76 HB3 -0.14 -0.03 -0.19 -0.04 1.80 1.39 3b8fB1 ARG 76 HG2 -0.34 -0.01 0.01 -0.04 1.67 1.29 3b8fB1 ARG 76 HG3 -0.24 -0.05 -0.28 -0.04 1.67 1.07 3b8fB1 ARG 76 HD2 -0.11 0.16 -0.09 -0.04 3.22 3.13 3b8fB1 ARG 76 HD3 -0.14 -0.10 -0.14 -0.04 3.22 2.80 3b8fB1 GLU 77 H -0.02 0.17 0.12 -0.55 8.60 8.32 3b8fB1 GLU 77 HA 0.19 0.06 0.36 -0.75 4.29 4.14 3b8fB1 GLU 77 HB2 0.04 -0.02 0.13 -0.04 2.09 2.19 3b8fB1 GLU 77 HB3 0.08 0.00 0.03 -0.04 1.99 2.06 3b8fB1 GLU 77 HG2 0.13 0.01 0.02 -0.04 2.34 2.46 3b8fB1 GLU 77 HG3 0.08 0.00 0.01 -0.04 2.34 2.39 3b8fB1 ASN 78 H -0.04 0.18 -0.09 -0.55 8.53 8.04 3b8fB1 ASN 78 HA -0.04 0.40 0.13 -0.75 4.76 4.50 3b8fB1 ASN 78 HB2 -0.02 -0.12 0.16 -0.04 2.88 2.86 3b8fB1 ASN 78 HB3 0.04 0.15 -0.10 -0.04 2.79 2.84 3b8fB1 ASN 78 HD21 0.07 0.04 -0.13 -0.04 7.03 6.97 3b8fB1 ASN 78 HD22 0.06 0.07 -0.19 -0.04 7.74 7.65 3b8fB1 GLU 79 H -0.18 0.06 0.14 -0.55 8.60 8.08 3b8fB1 GLU 79 HA -0.15 0.19 0.24 -0.75 4.29 3.82 3b8fB1 GLU 79 HB2 -0.19 0.07 0.18 -0.04 2.09 2.11 3b8fB1 GLU 79 HB3 -0.15 0.14 0.06 -0.04 1.99 1.99 3b8fB1 GLU 79 HG2 -1.19 -0.06 -0.08 -0.04 2.34 0.96 3b8fB1 GLU 79 HG3 -0.35 0.08 0.08 -0.04 2.34 2.11 3b8fB1 HIS 80 H -0.17 -0.06 -0.39 -0.55 8.41 7.25 3b8fB1 HIS 80 HA -0.01 0.27 0.87 -0.75 4.63 5.00 3b8fB1 HIS 80 HB2 0.00 -0.04 -0.04 -0.04 3.26 3.15 3b8fB1 HIS 80 HB3 0.00 0.02 0.14 -0.04 3.20 3.31 3b8fB1 HIS 80 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.89 3b8fB1 HIS 80 HE1 0.00 0.04 -0.03 -0.04 7.75 7.72 3b8fB1 SER 81 H -0.02 0.46 -0.26 -0.55 8.46 8.10 3b8fB1 SER 81 HA 0.03 0.17 0.86 -0.75 4.49 4.80 3b8fB1 SER 81 HB2 -0.01 -0.14 0.11 -0.04 3.95 3.88 3b8fB1 SER 81 HB3 0.01 0.01 0.15 -0.04 3.93 4.06 3b8fB1 GLU 82 H 0.01 0.05 0.14 -0.55 8.60 8.26 3b8fB1 GLU 82 HA 0.01 0.07 0.37 -0.75 4.29 3.99 3b8fB1 GLU 82 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 3b8fB1 GLU 82 HB3 0.01 -0.05 0.04 -0.04 1.99 1.95 3b8fB1 GLU 82 HG2 0.03 0.26 -0.11 -0.04 2.34 2.47 3b8fB1 GLU 82 HG3 0.02 -0.03 0.07 -0.04 2.34 2.36 3b8fB1 LEU 83 H 0.01 0.11 0.16 -0.55 8.37 8.10 3b8fB1 LEU 83 HA -0.06 0.19 0.68 -0.75 4.35 4.41 3b8fB1 LEU 83 HB2 0.05 -0.03 0.11 -0.04 1.64 1.72 3b8fB1 LEU 83 HB3 -0.06 -0.03 -0.10 -0.04 1.64 1.41 3b8fB1 LEU 83 HG -0.08 0.07 -0.05 -0.04 1.64 1.54 3b8fB1 LEU 83 HD13 -0.15 -0.00 -0.03 -0.04 0.93 0.71 3b8fB1 LEU 83 HD23 -0.18 -0.00 -0.25 -0.04 0.89 0.42 3b8fB1 LYS 84 H -0.02 0.72 0.37 -0.55 8.42 8.93 3b8fB1 LYS 84 HA 0.03 0.12 0.83 -0.75 4.32 4.55 3b8fB1 LYS 84 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 3b8fB1 LYS 84 HB3 0.02 0.02 0.03 -0.04 1.79 1.82 3b8fB1 LYS 84 HG2 0.02 0.03 -0.16 -0.04 1.46 1.30 3b8fB1 LYS 84 HG3 0.01 0.15 -0.03 -0.04 1.46 1.54 3b8fB1 LYS 84 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 3b8fB1 LYS 84 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.64 3b8fB1 LYS 84 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 3b8fB1 LYS 84 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 3b8fB1 VAL 85 H 0.03 0.15 0.18 -0.55 8.24 8.04 3b8fB1 VAL 85 HA 0.03 0.21 0.76 -0.75 4.13 4.37 3b8fB1 VAL 85 HB -0.00 -0.07 0.09 -0.04 2.12 2.09 3b8fB1 VAL 85 HG13 -0.02 -0.03 -0.42 -0.04 0.97 0.46 3b8fB1 VAL 85 HG23 0.03 0.03 -0.04 -0.04 0.95 0.93 3b8fB1 LEU 86 H 0.03 0.72 0.23 -0.55 8.37 8.81 3b8fB1 LEU 86 HA 0.04 0.08 0.92 -0.75 4.35 4.63 3b8fB1 LEU 86 HB2 0.06 -0.07 -0.01 -0.04 1.64 1.58 3b8fB1 LEU 86 HB3 0.06 0.02 -0.04 -0.04 1.64 1.64 3b8fB1 LEU 86 HG 0.05 0.08 -0.23 -0.04 1.64 1.50 3b8fB1 LEU 86 HD13 0.12 -0.02 -0.12 -0.04 0.93 0.87 3b8fB1 LEU 86 HD23 0.06 0.03 -0.17 -0.04 0.89 0.77 3b8fB1 SER 87 H 0.03 0.01 0.08 -0.55 8.46 8.04 3b8fB1 SER 87 HA 0.04 0.36 0.54 -0.75 4.49 4.67 3b8fB1 SER 87 HB2 0.05 -0.04 0.03 -0.04 3.95 3.94 3b8fB1 SER 87 HB3 0.05 0.13 0.02 -0.04 3.93 4.09 3b8fB1 PRO 88 HA 0.08 -0.05 0.38 -0.51 4.44 4.34 3b8fB1 PRO 88 HB2 0.09 -0.01 -0.14 -0.04 2.28 2.18 3b8fB1 PRO 88 HB3 0.08 -0.02 0.01 -0.04 2.02 2.05 3b8fB1 PRO 88 HG2 0.06 0.03 -0.00 -0.04 2.03 2.08 3b8fB1 PRO 88 HG3 0.06 0.05 -0.02 -0.04 2.03 2.07 3b8fB1 PRO 88 HD2 0.05 0.11 0.15 -0.04 3.68 3.95 3b8fB1 PRO 88 HD3 0.07 0.15 0.14 -0.04 3.65 3.97 3b8fB1 CYS 89 H 0.08 -0.04 0.16 -0.55 8.50 8.15 3b8fB1 CYS 89 HA 0.08 0.24 0.44 -0.75 4.58 4.59 3b8fB1 CYS 89 HB2 0.07 0.03 0.17 -0.04 2.97 3.20 3b8fB1 CYS 89 HB3 0.07 0.12 0.13 -0.04 2.97 3.25 3b8fB1 GLY 90 H 0.09 0.21 0.14 -0.55 8.43 8.32 3b8fB1 GLY 90 HA2 0.15 0.16 0.30 -0.51 4.01 4.11 3b8fB1 GLY 90 HA3 0.13 0.11 0.30 -0.51 4.01 4.04 3b8fB1 VAL 91 H 0.10 0.05 -0.22 -0.55 8.24 7.62 3b8fB1 VAL 91 HA 0.12 0.16 0.50 -0.75 4.13 4.16 3b8fB1 VAL 91 HB 0.08 -0.11 0.07 -0.04 2.12 2.12 3b8fB1 VAL 91 HG13 0.08 0.03 -0.09 -0.04 0.97 0.94 3b8fB1 VAL 91 HG23 0.06 0.03 0.02 -0.04 0.95 1.02 3b8fB1 CYS 92 H 0.11 0.05 -0.21 -0.55 8.50 7.90 3b8fB1 CYS 92 HA 0.14 0.11 0.40 -0.75 4.58 4.48 3b8fB1 CYS 92 HB2 0.10 -0.08 0.07 -0.04 2.97 3.03 3b8fB1 CYS 92 HB3 0.12 0.09 -0.05 -0.04 2.97 3.08 3b8fB1 GLN 93 H 0.15 0.53 -0.31 -0.55 8.47 8.29 3b8fB1 GLN 93 HA 0.13 0.04 0.44 -0.75 4.36 4.22 3b8fB1 GLN 93 HB2 0.20 0.04 0.04 -0.04 2.15 2.39 3b8fB1 GLN 93 HB3 0.24 -0.01 -0.14 -0.04 2.02 2.07 3b8fB1 GLN 93 HG2 0.08 -0.04 -0.09 -0.04 2.40 2.31 3b8fB1 GLN 93 HG3 0.11 0.12 -0.26 -0.04 2.39 2.32 3b8fB1 GLN 93 HE21 0.10 -0.04 -0.11 -0.04 6.97 6.88 3b8fB1 GLN 93 HE22 0.09 0.61 -0.13 -0.04 7.69 8.22 3b8fB1 GLU 94 H 0.25 0.45 -0.25 -0.55 8.60 8.51 3b8fB1 GLU 94 HA 0.45 0.01 0.43 -0.75 4.29 4.43 3b8fB1 GLU 94 HB2 0.22 0.13 0.16 -0.04 2.09 2.56 3b8fB1 GLU 94 HB3 0.30 -0.02 0.01 -0.04 1.99 2.23 3b8fB1 GLU 94 HG2 0.29 0.23 0.11 -0.04 2.34 2.93 3b8fB1 GLU 94 HG3 0.25 -0.04 0.03 -0.04 2.34 2.53 3b8fB1 ARG 95 H 0.21 0.29 -0.26 -0.55 8.46 8.16 3b8fB1 ARG 95 HA 0.19 0.07 0.40 -0.75 4.34 4.25 3b8fB1 ARG 95 HB2 0.21 0.06 0.10 -0.04 1.90 2.22 3b8fB1 ARG 95 HB3 0.23 -0.01 -0.05 -0.04 1.80 1.93 3b8fB1 ARG 95 HG2 0.13 0.02 -0.01 -0.04 1.67 1.76 3b8fB1 ARG 95 HG3 0.14 0.14 0.02 -0.04 1.67 1.93 3b8fB1 ARG 95 HD2 0.15 -0.06 -0.07 -0.04 3.22 3.21 3b8fB1 ARG 95 HD3 0.12 0.05 -0.04 -0.04 3.22 3.31 3b8fB1 LEU 96 H 0.24 0.62 -0.08 -0.55 8.37 8.59 3b8fB1 LEU 96 HA 0.54 0.01 0.45 -0.75 4.35 4.60 3b8fB1 LEU 96 HB2 0.10 0.10 0.12 -0.04 1.64 1.92 3b8fB1 LEU 96 HB3 0.07 -0.02 -0.06 -0.04 1.64 1.59 3b8fB1 LEU 96 HG 0.19 0.05 -0.00 -0.04 1.64 1.83 3b8fB1 LEU 96 HD13 0.07 -0.03 -0.15 -0.04 0.93 0.78 3b8fB1 LEU 96 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.94 3b8fB1 PHE 97 H 0.33 0.41 -0.43 -0.55 8.34 8.11 3b8fB1 PHE 97 HA -0.05 0.04 0.22 -0.75 4.62 4.08 3b8fB1 PHE 97 HB2 0.13 0.14 0.11 -0.04 3.15 3.49 3b8fB1 PHE 97 HB3 0.21 -0.02 -0.06 -0.04 3.06 3.16 3b8fB1 PHE 97 HD2 -0.16 0.03 -0.14 -0.04 7.28 6.98 3b8fB1 PHE 97 HE2 -0.42 -0.01 -0.11 -0.04 7.38 6.79 3b8fB1 PHE 97 HZ -0.38 0.07 -0.18 -0.04 7.32 6.78 3b8fB1 TYR 98 H 0.27 0.41 -0.53 -0.55 8.29 7.90 3b8fB1 TYR 98 HA 0.13 -0.00 0.47 -0.75 4.56 4.41 3b8fB1 TYR 98 HB2 -0.15 -0.02 0.12 -0.04 3.06 2.97 3b8fB1 TYR 98 HB3 -0.79 0.08 0.10 -0.04 2.98 2.32 3b8fB1 TYR 98 HD2 -1.45 -0.03 -0.06 -0.04 7.15 5.57 3b8fB1 TYR 98 HE2 -0.19 -0.01 -0.05 -0.04 6.85 6.57 3b8fB1 TRP 99 H 0.21 0.51 -0.16 -0.55 7.97 7.98 3b8fB1 TRP 99 HA -0.11 0.13 0.55 -0.75 4.62 4.43 3b8fB1 TRP 99 HB2 -0.06 0.10 0.14 -0.04 3.23 3.37 3b8fB1 TRP 99 HB3 -0.09 0.02 0.20 -0.04 3.23 3.32 3b8fB1 TRP 99 HD1 0.05 0.08 0.06 -0.04 7.22 7.36 3b8fB1 TRP 99 HE1 0.16 0.12 -0.09 -0.04 10.20 10.35 3b8fB1 TRP 99 HE3 0.07 0.17 0.14 -0.04 7.59 7.94 3b8fB1 TRP 99 HZ2 -0.54 0.04 -0.14 -0.04 7.44 6.75 3b8fB1 TRP 99 HZ3 0.04 -0.09 -0.07 -0.04 7.13 6.97 3b8fB1 TRP 99 HH2 -0.54 0.05 0.00 -0.04 7.19 6.67 3b8fB1 GLY 100 H -0.23 0.28 -0.42 -0.55 8.43 7.52 3b8fB1 GLY 100 HA2 -2.41 0.08 0.29 -0.51 4.01 1.45 3b8fB1 GLY 100 HA3 -0.98 0.17 0.66 -0.51 4.01 3.34 3b8fB1 PRO 101 HA -0.72 0.05 0.28 -0.51 4.44 3.54 3b8fB1 PRO 101 HB2 -0.18 -0.01 0.04 -0.04 2.28 2.09 3b8fB1 PRO 101 HB3 -0.12 0.03 0.06 -0.04 2.02 1.95 3b8fB1 PRO 101 HG2 -0.28 0.06 -0.00 -0.04 2.03 1.77 3b8fB1 PRO 101 HG3 -0.27 0.05 0.03 -0.04 2.03 1.80 3b8fB1 PRO 101 HD2 -0.89 0.20 0.18 -0.04 3.68 3.13 3b8fB1 PRO 101 HD3 -2.42 0.15 0.15 -0.04 3.65 1.49 3b8fB1 GLU 102 H -0.36 0.21 -0.40 -0.55 8.60 7.51 3b8fB1 GLU 102 HA -0.20 0.10 0.79 -0.75 4.29 4.23 3b8fB1 GLU 102 HB2 -0.18 0.10 -0.01 -0.04 2.09 1.96 3b8fB1 GLU 102 HB3 -0.15 0.00 0.11 -0.04 1.99 1.92 3b8fB1 GLU 102 HG2 -0.18 -0.08 -0.10 -0.04 2.34 1.94 3b8fB1 GLU 102 HG3 -0.11 0.05 -0.02 -0.04 2.34 2.22 3b8fB1 VAL 103 H -0.30 0.25 -0.21 -0.55 8.24 7.44 3b8fB1 VAL 103 HA -0.24 0.16 0.43 -0.75 4.13 3.73 3b8fB1 VAL 103 HB -0.23 -0.08 -0.03 -0.04 2.12 1.73 3b8fB1 VAL 103 HG13 -0.11 -0.04 -0.40 -0.04 0.97 0.39 3b8fB1 VAL 103 HG23 -0.05 0.11 -0.09 -0.04 0.95 0.88 3b8fB1 GLN 104 H -0.40 0.64 0.23 -0.55 8.47 8.40 3b8fB1 GLN 104 HA -0.13 0.14 0.49 -0.75 4.36 4.10 3b8fB1 GLN 104 HB2 -0.93 -0.01 0.21 -0.04 2.15 1.39 3b8fB1 GLN 104 HB3 -0.25 -0.11 -0.11 -0.04 2.02 1.50 3b8fB1 GLN 104 HG2 -0.41 0.20 0.07 -0.04 2.40 2.23 3b8fB1 GLN 104 HG3 -0.50 -0.07 0.00 -0.04 2.39 1.78 3b8fB1 GLN 104 HE21 -0.10 -0.07 -0.07 -0.04 6.97 6.68 3b8fB1 GLN 104 HE22 -0.18 0.31 -0.06 -0.04 7.69 7.72 3b8fB1 CYS 105 H 0.09 0.77 0.30 -0.55 8.50 9.10 3b8fB1 CYS 105 HA 0.21 0.16 1.06 -0.75 4.58 5.26 3b8fB1 CYS 105 HB2 0.04 0.05 0.08 -0.04 2.97 3.10 3b8fB1 CYS 105 HB3 0.07 0.04 -0.00 -0.04 2.97 3.03 3b8fB1 ALA 106 H 0.22 0.57 0.35 -0.55 8.40 9.00 3b8fB1 ALA 106 HA -0.29 0.22 0.61 -0.75 4.34 4.12 3b8fB1 ALA 106 HB3 -0.25 -0.04 0.11 -0.04 1.41 1.19 3b8fB1 ILE 107 H -0.09 0.48 0.33 -0.55 8.25 8.42 3b8fB1 ILE 107 HA 0.01 0.06 0.76 -0.75 4.18 4.25 3b8fB1 ILE 107 HB 0.00 0.05 0.03 -0.04 1.89 1.93 3b8fB1 ILE 107 HG12 -0.02 0.03 -0.04 -0.04 1.49 1.42 3b8fB1 ILE 107 HG13 -0.04 -0.08 0.10 -0.04 1.21 1.14 3b8fB1 ILE 107 HG23 0.02 0.03 -0.05 -0.04 0.93 0.88 3b8fB1 ILE 107 HD13 -0.01 0.03 -0.09 -0.04 0.88 0.77 3b8fB1 THR 108 H 0.01 0.01 0.15 -0.55 8.28 7.90 3b8fB1 THR 108 HA 0.00 0.17 0.60 -0.75 4.39 4.41 3b8fB1 THR 108 HB 0.02 -0.03 0.17 -0.04 4.32 4.44 3b8fB1 THR 108 HG23 0.02 0.01 -0.05 -0.04 1.22 1.15 3b8fB1 ASN 109 H -0.00 0.29 0.29 -0.55 8.53 8.57 3b8fB1 ASN 109 HA -0.00 0.09 0.47 -0.75 4.76 4.57 3b8fB1 ASN 109 HB2 -0.01 -0.10 0.10 -0.04 2.88 2.83 3b8fB1 ASN 109 HB3 -0.02 0.23 -0.10 -0.04 2.79 2.86 3b8fB1 ASN 109 HD21 -0.05 0.40 0.05 -0.04 7.03 7.39 3b8fB1 ASN 109 HD22 -0.03 0.37 -0.04 -0.04 7.74 7.99 3b8fB1 ALA 110 H -0.00 0.19 0.16 -0.55 8.40 8.20 3b8fB1 ALA 110 HA 0.00 0.10 0.29 -0.75 4.34 3.97 3b8fB1 ALA 110 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 3b8fB1 LYS 111 H -0.02 0.03 -0.15 -0.55 8.42 7.73 3b8fB1 LYS 111 HA -0.02 0.18 0.51 -0.75 4.32 4.23 3b8fB1 LYS 111 HB2 -0.03 -0.10 0.03 -0.04 1.87 1.73 3b8fB1 LYS 111 HB3 -0.03 0.06 0.06 -0.04 1.79 1.84 3b8fB1 LYS 111 HG2 -0.02 0.06 0.01 -0.04 1.46 1.47 3b8fB1 LYS 111 HG3 -0.02 -0.07 0.02 -0.04 1.46 1.35 3b8fB1 LYS 111 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.60 3b8fB1 LYS 111 HD3 -0.02 0.04 0.01 -0.04 1.68 1.66 3b8fB1 LYS 111 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 3b8fB1 LYS 111 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.90 3b8fB1 GLN 112 H -0.02 0.44 -0.31 -0.55 8.47 8.04 3b8fB1 GLN 112 HA -0.02 0.01 0.37 -0.75 4.36 3.97 3b8fB1 GLN 112 HB2 -0.03 0.12 0.27 -0.04 2.15 2.47 3b8fB1 GLN 112 HB3 0.01 -0.02 0.25 -0.04 2.02 2.22 3b8fB1 GLN 112 HG2 -0.00 0.04 -0.32 -0.04 2.40 2.08 3b8fB1 GLN 112 HG3 0.02 0.08 0.02 -0.04 2.39 2.47 3b8fB1 GLN 112 HE21 0.01 -0.09 0.03 -0.04 6.97 6.88 3b8fB1 GLN 112 HE22 0.01 0.09 0.02 -0.04 7.69 7.77 3b8fB1 ASP 113 H -0.05 -0.11 -0.38 -0.55 8.40 7.30 3b8fB1 ASP 113 HA -0.11 0.12 0.55 -0.75 4.63 4.43 3b8fB1 ASP 113 HB2 -0.06 -0.07 -0.07 -0.04 2.71 2.48 3b8fB1 ASP 113 HB3 -0.07 0.04 -0.10 -0.04 2.70 2.53 3b8fB1 ILE 114 H -0.14 0.15 0.05 -0.55 8.25 7.77 3b8fB1 ILE 114 HA -0.20 0.14 0.70 -0.75 4.18 4.07 3b8fB1 ILE 114 HB -0.14 -0.07 0.12 -0.04 1.89 1.76 3b8fB1 ILE 114 HG12 -0.07 0.03 -0.07 -0.04 1.49 1.33 3b8fB1 ILE 114 HG13 -0.21 0.05 -0.17 -0.04 1.21 0.83 3b8fB1 ILE 114 HG23 -0.34 0.01 -0.08 -0.04 0.93 0.48 3b8fB1 ILE 114 HD13 -0.26 0.01 -0.13 -0.04 0.88 0.46 3b8fB1 ILE 115 H -0.21 0.32 0.05 -0.55 8.25 7.86 3b8fB1 ILE 115 HA -0.09 0.15 0.87 -0.75 4.18 4.35 3b8fB1 ILE 115 HB -0.07 0.03 0.04 -0.04 1.89 1.85 3b8fB1 ILE 115 HG12 -0.05 0.07 -0.20 -0.04 1.49 1.26 3b8fB1 ILE 115 HG13 -0.08 -0.11 -0.65 -0.04 1.21 0.33 3b8fB1 ILE 115 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.70 3b8fB1 ILE 115 HD13 -0.03 0.00 -0.10 -0.04 0.88 0.71 3b8fB1 PHE 116 H 0.08 0.17 0.07 -0.55 8.34 8.10 3b8fB1 PHE 116 HA 0.01 0.30 0.61 -0.75 4.62 4.78 3b8fB1 PHE 116 HB2 0.03 -0.02 0.05 -0.04 3.15 3.16 3b8fB1 PHE 116 HB3 -0.01 0.03 -0.16 -0.04 3.06 2.88 3b8fB1 PHE 116 HD2 0.05 -0.02 -0.43 -0.04 7.28 6.84 3b8fB1 PHE 116 HE2 0.04 0.04 -0.15 -0.04 7.38 7.27 3b8fB1 PHE 116 HZ 0.03 0.00 -0.18 -0.04 7.32 7.14 3b8fB1 LYS 117 H 0.12 0.66 0.33 -0.55 8.42 8.98 3b8fB1 LYS 117 HA 0.03 0.19 0.74 -0.75 4.32 4.52 3b8fB1 LYS 117 HB2 0.02 -0.00 0.04 -0.04 1.87 1.88 3b8fB1 LYS 117 HB3 -0.00 0.04 0.03 -0.04 1.79 1.82 3b8fB1 LYS 117 HG2 0.02 -0.06 -0.45 -0.04 1.46 0.93 3b8fB1 LYS 117 HG3 0.01 -0.01 -0.09 -0.04 1.46 1.33 3b8fB1 LYS 117 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 3b8fB1 LYS 117 HD3 0.01 0.09 0.12 -0.04 1.68 1.86 3b8fB1 LYS 117 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3b8fB1 LYS 117 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.89 3b8fB1 PRO 118 HA -0.13 0.41 0.49 -0.51 4.44 4.70 3b8fB1 PRO 118 HB2 -0.14 0.11 0.14 -0.04 2.28 2.36 3b8fB1 PRO 118 HB3 -0.12 0.10 0.08 -0.04 2.02 2.04 3b8fB1 PRO 118 HG2 -0.06 -0.11 0.08 -0.04 2.03 1.89 3b8fB1 PRO 118 HG3 -0.06 0.08 0.07 -0.04 2.03 2.07 3b8fB1 PRO 118 HD2 -0.02 0.08 0.22 -0.04 3.68 3.91 3b8fB1 PRO 118 HD3 -0.03 0.17 0.12 -0.04 3.65 3.87 3b8fB1 LEU 119 H -0.26 0.51 0.12 -0.55 8.37 8.20 3b8fB1 LEU 119 HA -0.18 0.01 0.36 -0.75 4.35 3.78 3b8fB1 LEU 119 HB2 -0.72 0.04 0.07 -0.04 1.64 0.98 3b8fB1 LEU 119 HB3 -1.18 -0.05 -0.11 -0.04 1.64 0.26 3b8fB1 LEU 119 HG -0.31 0.08 -0.06 -0.04 1.64 1.32 3b8fB1 LEU 119 HD13 -0.82 0.03 -0.22 -0.04 0.93 -0.12 3b8fB1 LEU 119 HD23 -0.16 -0.03 -0.04 -0.04 0.89 0.62 3b8fB1 LYS 120 H -0.20 0.52 -0.11 -0.55 8.42 8.08 3b8fB1 LYS 120 HA 0.06 0.06 0.34 -0.75 4.32 4.03 3b8fB1 LYS 120 HB2 -0.01 0.00 0.05 -0.04 1.87 1.87 3b8fB1 LYS 120 HB3 -0.06 -0.04 0.10 -0.04 1.79 1.75 3b8fB1 LYS 120 HG2 -0.10 0.04 0.00 -0.04 1.46 1.36 3b8fB1 LYS 120 HG3 -0.05 0.02 -0.20 -0.04 1.46 1.19 3b8fB1 LYS 120 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 3b8fB1 LYS 120 HD3 -0.07 -0.02 -0.07 -0.04 1.68 1.49 3b8fB1 LYS 120 HE2 -0.07 0.02 -0.02 -0.04 2.99 2.87 3b8fB1 LYS 120 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.86 3b8fB1 GLU 121 H -0.06 0.42 -0.39 -0.55 8.60 8.03 3b8fB1 GLU 121 HA -0.03 0.11 0.65 -0.75 4.29 4.27 3b8fB1 GLU 121 HB2 -0.03 0.13 0.03 -0.04 2.09 2.19 3b8fB1 GLU 121 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.90 3b8fB1 GLU 121 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.26 3b8fB1 GLU 121 HG3 -0.04 -0.06 -0.07 -0.04 2.34 2.13 3b8fB1 LEU 122 H -0.02 0.29 -0.16 -0.55 8.37 7.93 3b8fB1 LEU 122 HA 0.03 0.07 0.63 -0.75 4.35 4.33 3b8fB1 LEU 122 HB2 -0.00 0.04 0.09 -0.04 1.64 1.73 3b8fB1 LEU 122 HB3 0.06 -0.06 -0.06 -0.04 1.64 1.54 3b8fB1 LEU 122 HG 0.03 -0.03 0.00 -0.04 1.64 1.60 3b8fB1 LEU 122 HD13 0.00 0.02 -0.21 -0.04 0.93 0.71 3b8fB1 LEU 122 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 3b8fB1 GLN 123 H 0.07 0.49 -0.30 -0.55 8.47 8.19 3b8fB1 GLN 123 HA 0.14 0.15 0.64 -0.75 4.36 4.54 3b8fB1 GLN 123 HB2 0.29 0.05 0.07 -0.04 2.15 2.52 3b8fB1 GLN 123 HB3 0.31 -0.16 0.05 -0.04 2.02 2.18 3b8fB1 GLN 123 HG2 0.21 0.10 0.02 -0.04 2.40 2.68 3b8fB1 GLN 123 HG3 0.22 0.01 -0.30 -0.04 2.39 2.28 3b8fB1 GLN 123 HE21 0.40 -0.02 -0.06 -0.04 6.97 7.25 3b8fB1 GLN 123 HE22 0.31 0.02 -0.12 -0.04 7.69 7.85 3b8fB1 PRO 124 HA -0.10 0.28 0.59 -0.51 4.44 4.70 3b8fB1 PRO 124 HB2 -0.62 -0.02 0.04 -0.04 2.28 1.64 3b8fB1 PRO 124 HB3 -0.18 0.06 0.13 -0.04 2.02 1.99 3b8fB1 PRO 124 HG2 -0.20 -0.04 -0.02 -0.04 2.03 1.73 3b8fB1 PRO 124 HG3 -0.07 0.06 0.02 -0.04 2.03 1.99 3b8fB1 PRO 124 HD2 0.09 0.07 -0.02 -0.04 3.68 3.77 3b8fB1 PRO 124 HD3 0.01 0.36 -0.35 -0.04 3.65 3.62 3b8fB1 TYR 125 H 0.13 0.06 -0.48 -0.55 8.29 7.45 3b8fB1 TYR 125 HA 0.06 0.22 0.80 -0.75 4.56 4.90 3b8fB1 TYR 125 HB2 0.07 -0.03 0.02 -0.04 3.06 3.09 3b8fB1 TYR 125 HB3 0.05 -0.00 0.13 -0.04 2.98 3.12 3b8fB1 TYR 125 HD2 0.05 0.00 -0.04 -0.04 7.15 7.12 3b8fB1 TYR 125 HE2 0.03 0.00 -0.04 -0.04 6.85 6.80 3b8fB1 HIS 126 H 0.17 0.35 -0.24 -0.55 8.41 8.15 3b8fB1 HIS 126 HA 0.07 0.01 0.23 -0.75 4.63 4.18 3b8fB1 HIS 126 HB2 -0.00 0.32 0.13 -0.04 3.26 3.67 3b8fB1 HIS 126 HB3 -0.16 -0.06 0.03 -0.04 3.20 2.97 3b8fB1 HIS 126 HD2 0.02 0.04 0.00 -0.04 6.97 6.99 3b8fB1 HIS 126 HE1 -1.10 0.09 -0.04 -0.04 7.75 6.65 3b8fB1 TRP 127 H -0.41 0.15 0.16 -0.55 7.97 7.33 3b8fB1 TRP 127 HA -0.09 0.14 0.36 -0.75 4.62 4.28 3b8fB1 TRP 127 HB2 -0.06 0.03 0.08 -0.04 3.23 3.23 3b8fB1 TRP 127 HB3 -0.14 0.05 0.13 -0.04 3.23 3.22 3b8fB1 TRP 127 HD1 -0.42 0.01 0.05 -0.04 7.22 6.82 3b8fB1 TRP 127 HE1 -0.05 0.03 -0.02 -0.04 10.20 10.12 3b8fB1 TRP 127 HE3 0.22 -0.03 -0.33 -0.04 7.59 7.41 3b8fB1 TRP 127 HZ2 0.04 0.05 -0.05 -0.04 7.44 7.44 3b8fB1 TRP 127 HZ3 -0.06 0.01 -0.09 -0.04 7.13 6.95 3b8fB1 TRP 127 HH2 -0.07 0.05 -0.06 -0.04 7.19 7.07 3b8fB1 THR 128 H -1.25 0.08 -0.33 -0.55 8.28 6.23 3b8fB1 THR 128 HA -0.48 0.08 0.34 -0.75 4.39 3.57 3b8fB1 THR 128 HB -0.27 0.03 -0.03 -0.04 4.32 4.01 3b8fB1 THR 128 HG23 -1.26 0.02 -0.03 -0.04 1.22 -0.10 3b8fB1 GLU 129 H -0.04 0.49 -0.39 -0.55 8.60 8.11 3b8fB1 GLU 129 HA 0.13 0.01 0.39 -0.75 4.29 4.07 3b8fB1 GLU 129 HB2 0.07 0.01 0.05 -0.04 2.09 2.17 3b8fB1 GLU 129 HB3 0.04 0.14 0.01 -0.04 1.99 2.14 3b8fB1 GLU 129 HG2 0.00 -0.01 -0.29 -0.04 2.34 2.00 3b8fB1 GLU 129 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.29 3b8fB1 ALA 130 H -0.03 0.44 -0.23 -0.55 8.40 8.04 3b8fB1 ALA 130 HA -0.14 0.04 0.48 -0.75 4.34 3.97 3b8fB1 ALA 130 HB3 -0.32 0.02 0.10 -0.04 1.41 1.17 3b8fB1 TYR 131 H 0.00 0.46 -0.56 -0.55 8.29 7.65 3b8fB1 TYR 131 HA 0.02 0.13 0.76 -0.75 4.56 4.71 3b8fB1 TYR 131 HB2 -0.04 0.05 0.09 -0.04 3.06 3.12 3b8fB1 TYR 131 HB3 -0.02 -0.08 0.16 -0.04 2.98 3.00 3b8fB1 TYR 131 HD2 0.21 -0.01 -0.04 -0.04 7.15 7.27 3b8fB1 TYR 131 HE2 0.16 -0.01 -0.05 -0.04 6.85 6.91 3b8fB1 HIS 132 H 0.11 0.35 -0.17 -0.55 8.41 8.16 3b8fB1 HIS 132 HA -0.01 0.10 0.14 -0.75 4.63 4.11 3b8fB1 HIS 132 HB2 0.01 0.19 0.22 -0.04 3.26 3.64 3b8fB1 HIS 132 HB3 0.01 -0.06 0.18 -0.04 3.20 3.28 3b8fB1 HIS 132 HD2 0.09 -0.01 -0.02 -0.04 6.97 6.99 3b8fB1 HIS 132 HE1 0.04 0.01 -0.05 -0.04 7.75 7.71 3b8fB1 ASP 133 H 0.10 0.12 -0.03 -0.55 8.40 8.05 3b8fB1 ASP 133 HA -0.07 0.06 0.36 -0.75 4.63 4.22 3b8fB1 ASP 133 HB2 0.03 -0.03 0.06 -0.04 2.71 2.73 3b8fB1 ASP 133 HB3 0.01 0.05 -0.03 -0.04 2.70 2.68 3b8fB1 GLU 134 H -0.01 0.10 -0.17 -0.55 8.60 7.96 3b8fB1 GLU 134 HA -0.08 0.04 0.50 -0.75 4.29 3.99 3b8fB1 GLU 134 HB2 -0.03 0.15 0.14 -0.04 2.09 2.29 3b8fB1 GLU 134 HB3 -0.09 0.01 0.03 -0.04 1.99 1.89 3b8fB1 GLU 134 HG2 -0.00 0.02 0.04 -0.04 2.34 2.36 3b8fB1 GLU 134 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.30 3b8fB1 MET 135 H -0.24 0.59 -0.10 -0.55 8.47 8.17 3b8fB1 MET 135 HA -0.70 0.03 0.39 -0.75 4.52 3.49 3b8fB1 MET 135 HB2 -0.57 0.11 0.05 -0.04 2.15 1.70 3b8fB1 MET 135 HB3 -2.02 -0.03 -0.01 -0.04 2.03 -0.08 3b8fB1 MET 135 HG2 -0.25 0.12 0.04 -0.04 2.63 2.51 3b8fB1 MET 135 HG3 -0.49 -0.09 -0.01 -0.04 2.56 1.93 3b8fB1 MET 135 HE3 -0.28 -0.02 -0.18 -0.04 2.10 1.58 3b8fB1 VAL 136 H -0.31 0.61 -0.00 -0.55 8.24 7.99 3b8fB1 VAL 136 HA 0.20 0.01 0.39 -0.75 4.13 3.98 3b8fB1 VAL 136 HB -0.01 -0.02 0.03 -0.04 2.12 2.08 3b8fB1 VAL 136 HG13 -0.39 0.07 0.02 -0.04 0.97 0.62 3b8fB1 VAL 136 HG23 -0.12 0.03 0.05 -0.04 0.95 0.86 3b8fB1 LYS 137 H -0.12 0.47 -0.14 -0.55 8.42 8.07 3b8fB1 LYS 137 HA -0.03 0.00 0.48 -0.75 4.32 4.02 3b8fB1 LYS 137 HB2 -0.05 0.02 0.16 -0.04 1.87 1.95 3b8fB1 LYS 137 HB3 -0.09 0.15 0.20 -0.04 1.79 2.00 3b8fB1 LYS 137 HG2 -0.04 0.01 -0.11 -0.04 1.46 1.28 3b8fB1 LYS 137 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.41 3b8fB1 LYS 137 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.61 3b8fB1 LYS 137 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 3b8fB1 LYS 137 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 3b8fB1 LYS 137 HE3 -0.02 0.01 0.01 -0.04 2.99 2.96 3b8fB1 GLU 138 H -0.22 0.55 -0.06 -0.55 8.60 8.32 3b8fB1 GLU 138 HA -0.11 -0.01 0.36 -0.75 4.29 3.78 3b8fB1 GLU 138 HB2 -0.23 -0.00 0.12 -0.04 2.09 1.93 3b8fB1 GLU 138 HB3 -0.52 0.06 0.19 -0.04 1.99 1.68 3b8fB1 GLU 138 HG2 -0.26 -0.06 -0.01 -0.04 2.34 1.97 3b8fB1 GLU 138 HG3 -0.27 0.06 -0.14 -0.04 2.34 1.95 3b8fB1 TRP 139 H -0.15 0.66 -0.09 -0.55 7.97 7.85 3b8fB1 TRP 139 HA -0.12 0.10 0.45 -0.75 4.62 4.30 3b8fB1 TRP 139 HB2 -0.06 0.05 0.12 -0.04 3.23 3.29 3b8fB1 TRP 139 HB3 -0.04 -0.05 0.00 -0.04 3.23 3.09 3b8fB1 TRP 139 HD1 -0.20 0.15 -0.04 -0.04 7.22 7.09 3b8fB1 TRP 139 HE1 -0.05 0.24 0.05 -0.04 10.20 10.40 3b8fB1 TRP 139 HE3 -0.06 0.01 -0.15 -0.04 7.59 7.35 3b8fB1 TRP 139 HZ2 0.01 -0.00 -0.03 -0.04 7.44 7.37 3b8fB1 TRP 139 HZ3 -0.04 -0.03 -0.10 -0.04 7.13 6.91 3b8fB1 TRP 139 HH2 -0.11 -0.11 -0.08 -0.04 7.19 6.85 3b8fB1 SER 140 H 0.10 0.48 -0.23 -0.55 8.46 8.26 3b8fB1 SER 140 HA 0.08 0.04 0.60 -0.75 4.49 4.45 3b8fB1 SER 140 HB2 0.04 -0.08 0.14 -0.04 3.95 4.01 3b8fB1 SER 140 HB3 0.06 -0.03 0.12 -0.04 3.93 4.04 3b8fB1 THR 141 H 0.05 0.37 -0.47 -0.55 8.28 7.69 3b8fB1 THR 141 HA 0.04 0.06 0.63 -0.75 4.39 4.36 3b8fB1 THR 141 HB 0.01 0.34 0.14 -0.04 4.32 4.77 3b8fB1 THR 141 HG23 0.03 -0.03 0.04 -0.04 1.22 1.22 3b8fB1 ARG 142 H 0.08 0.37 -0.43 -0.55 8.46 7.93 3b8fB1 ARG 142 HA 0.12 0.13 0.31 -0.75 4.34 4.14 3b8fB1 ARG 142 HB2 0.13 0.06 0.11 -0.04 1.90 2.17 3b8fB1 ARG 142 HB3 0.24 -0.09 0.06 -0.04 1.80 1.97 3b8fB1 ARG 142 HG2 0.07 0.02 0.07 -0.04 1.67 1.80 3b8fB1 ARG 142 HG3 0.07 0.03 0.10 -0.04 1.67 1.83 3b8fB1 ARG 142 HD2 -0.19 -0.09 -0.05 -0.04 3.22 2.85 3b8fB1 ARG 142 HD3 -0.07 -0.02 -0.12 -0.04 3.22 2.96