============================================================================= 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. HIS 2 0.900 24.910 31.337 -23.095 -99.200 -91.000 PHE 9 1.000 13.626 26.285 1.351 -99.200 -91.000 TRP 16 1.040 31.868 22.248 -0.956 -99.200 -91.000 TRP6 16 1.020 31.807 22.133 -3.328 -99.200 -91.000 PHE 22 1.000 33.688 14.473 -10.949 -99.200 -91.000 TRP 28 1.040 23.862 15.530 -4.840 -99.200 -91.000 TRP6 28 1.020 23.270 17.069 -6.539 -99.200 -91.000 TYR 31 0.840 17.659 12.199 -11.312 -99.200 -91.000 HIS 45 0.900 33.740 4.924 -15.344 -99.200 -91.000 PHE 61 1.000 36.978 20.013 -4.989 -99.200 -91.000 TYR 67 0.840 34.685 26.867 -8.994 -99.200 -91.000 TYR 68 0.840 31.136 18.816 -8.934 -99.200 -91.000 TYR 70 0.840 29.462 17.971 -14.696 -99.200 -91.000 PHE 76 1.000 22.649 13.584 -21.246 -99.200 -91.000 TYR 81 0.840 27.458 19.311 -20.520 -99.200 -91.000 TRP 100 1.040 24.427 21.690 -12.812 -99.200 -91.000 TRP6 100 1.020 23.352 19.789 -11.901 -99.200 -91.000 PHE 104 1.000 24.537 23.391 -23.876 -99.200 -91.000 HIS 119 0.900 16.379 25.643 -17.232 -99.200 -91.000 TYR 122 0.840 22.849 22.131 -16.108 -99.200 -91.000 HIS 131 0.900 12.775 14.174 -1.699 -99.200 -91.000 PHE 133 1.000 20.635 20.232 2.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f08B1 ALA 2 HA -0.13 -0.14 0.31 -0.75 4.34 3.63 3f08B1 ALA 2 HB3 -0.28 0.06 0.10 -0.04 1.41 1.25 3f08B1 HIS 3 H -0.42 0.18 0.23 -0.55 8.41 7.85 3f08B1 HIS 3 HA -0.43 0.27 0.90 -0.75 4.63 4.63 3f08B1 HIS 3 HB2 -0.06 0.02 0.15 -0.04 3.26 3.34 3f08B1 HIS 3 HB3 -0.16 0.06 -0.04 -0.04 3.20 3.02 3f08B1 HIS 3 HD2 -0.01 -0.01 -0.16 -0.04 6.97 6.75 3f08B1 HIS 3 HE1 -0.04 -0.02 0.00 -0.04 7.75 7.64 3f08B1 THR 4 H 0.20 0.63 0.44 -0.55 8.28 9.00 3f08B1 THR 4 HA 0.05 0.08 0.63 -0.75 4.39 4.40 3f08B1 THR 4 HB 0.17 0.03 -0.19 -0.04 4.32 4.30 3f08B1 THR 4 HG23 0.22 -0.00 -0.20 -0.04 1.22 1.19 3f08B1 THR 5 H 0.20 0.29 0.25 -0.55 8.28 8.48 3f08B1 THR 5 HA 0.23 0.29 0.97 -0.75 4.39 5.13 3f08B1 THR 5 HB 0.13 -0.05 -0.01 -0.04 4.32 4.34 3f08B1 THR 5 HG23 0.10 0.01 -0.15 -0.04 1.22 1.13 3f08B1 THR 6 H 0.15 0.70 0.41 -0.55 8.28 8.99 3f08B1 THR 6 HA 0.13 0.12 0.77 -0.75 4.39 4.65 3f08B1 THR 6 HB -0.39 -0.01 -0.07 -0.04 4.32 3.81 3f08B1 THR 6 HG23 0.06 0.01 -0.13 -0.04 1.22 1.11 3f08B1 SER 7 H 0.09 0.24 0.11 -0.55 8.46 8.35 3f08B1 SER 7 HA 0.08 0.42 0.94 -0.75 4.49 5.18 3f08B1 SER 7 HB2 0.05 -0.02 -0.15 -0.04 3.95 3.79 3f08B1 SER 7 HB3 0.05 -0.04 0.01 -0.04 3.93 3.91 3f08B1 GLU 9 HA 0.03 0.08 0.46 -0.75 4.29 4.10 3f08B1 GLU 9 HB2 0.12 -0.01 0.16 -0.04 2.09 2.32 3f08B1 GLU 9 HB3 0.18 -0.04 -0.03 -0.04 1.99 2.05 3f08B1 GLU 9 HG2 0.05 0.00 0.02 -0.04 2.34 2.37 3f08B1 GLU 9 HG3 0.07 -0.02 0.01 -0.04 2.34 2.35 3f08B1 ILE 10 H -0.03 0.54 0.38 -0.55 8.25 8.59 3f08B1 ILE 10 HA -0.19 0.16 0.80 -0.75 4.18 4.19 3f08B1 ILE 10 HB -0.18 -0.07 0.11 -0.04 1.89 1.71 3f08B1 ILE 10 HG12 -0.06 -0.07 0.01 -0.04 1.49 1.33 3f08B1 ILE 10 HG13 -0.10 -0.01 -0.05 -0.04 1.21 1.01 3f08B1 ILE 10 HG23 -0.34 0.00 -0.21 -0.04 0.93 0.35 3f08B1 ILE 10 HD13 -0.04 0.04 -0.11 -0.04 0.88 0.72 3f08B1 PHE 11 H -0.20 0.21 0.13 -0.55 8.34 7.93 3f08B1 PHE 11 HA -0.08 0.05 0.64 -0.75 4.62 4.47 3f08B1 PHE 11 HB2 0.03 0.06 0.22 -0.04 3.15 3.42 3f08B1 PHE 11 HB3 0.00 0.00 0.17 -0.04 3.06 3.19 3f08B1 PHE 11 HD2 0.00 -0.02 -0.19 -0.04 7.28 7.03 3f08B1 PHE 11 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.34 3f08B1 PHE 11 HZ 0.02 -0.03 0.01 -0.04 7.32 7.28 3f08B1 GLY 12 H -0.14 0.48 0.07 -0.55 8.43 8.29 3f08B1 GLY 12 HA2 -0.09 0.08 0.53 -0.51 4.01 4.02 3f08B1 GLY 12 HA3 -0.84 0.01 0.18 -0.51 4.01 2.85 3f08B1 SER 13 H -0.02 0.10 0.08 -0.55 8.46 8.07 3f08B1 SER 13 HA -0.04 0.19 0.25 -0.75 4.49 4.15 3f08B1 SER 13 HB2 -0.00 0.03 0.26 -0.04 3.95 4.20 3f08B1 SER 13 HB3 0.00 0.09 0.26 -0.04 3.93 4.24 3f08B1 THR 14 H -0.02 0.23 0.17 -0.55 8.28 8.10 3f08B1 THR 14 HA -0.03 0.12 0.32 -0.75 4.39 4.06 3f08B1 THR 14 HB -0.03 0.09 -0.03 -0.04 4.32 4.30 3f08B1 THR 14 HG23 -0.05 0.04 -0.02 -0.04 1.22 1.15 3f08B1 GLU 15 H 0.03 0.06 -0.19 -0.55 8.60 7.96 3f08B1 GLU 15 HA 0.13 0.13 0.37 -0.75 4.29 4.16 3f08B1 GLU 15 HB2 0.05 -0.05 0.05 -0.04 2.09 2.10 3f08B1 GLU 15 HB3 0.07 0.06 -0.04 -0.04 1.99 2.04 3f08B1 GLU 15 HG2 0.04 0.03 0.01 -0.04 2.34 2.38 3f08B1 GLU 15 HG3 0.05 0.05 0.01 -0.04 2.34 2.41 3f08B1 GLN 16 H 0.06 0.04 -0.28 -0.55 8.47 7.75 3f08B1 GLN 16 HA 0.13 0.08 0.38 -0.75 4.36 4.20 3f08B1 GLN 16 HB2 0.13 0.04 0.02 -0.04 2.15 2.30 3f08B1 GLN 16 HB3 0.43 0.10 -0.02 -0.04 2.02 2.49 3f08B1 GLN 16 HG2 0.12 0.05 0.03 -0.04 2.40 2.57 3f08B1 GLN 16 HG3 0.08 -0.13 0.07 -0.04 2.39 2.37 3f08B1 GLN 16 HE21 0.24 0.10 0.08 -0.04 6.97 7.35 3f08B1 GLN 16 HE22 0.29 0.05 0.03 -0.04 7.69 8.01 3f08B1 VAL 17 H -0.01 0.56 -0.24 -0.55 8.24 8.00 3f08B1 VAL 17 HA 0.19 0.08 0.30 -0.75 4.13 3.94 3f08B1 VAL 17 HB -0.05 0.05 -0.02 -0.04 2.12 2.06 3f08B1 VAL 17 HG13 -0.14 -0.01 -0.21 -0.04 0.97 0.58 3f08B1 VAL 17 HG23 -0.53 0.04 -0.20 -0.04 0.95 0.23 3f08B1 TRP 18 H 0.21 0.62 -0.14 -0.55 7.97 8.11 3f08B1 TRP 18 HA -0.08 0.02 0.37 -0.75 4.62 4.19 3f08B1 TRP 18 HB2 -0.06 0.04 0.10 -0.04 3.23 3.27 3f08B1 TRP 18 HB3 -0.03 0.04 0.08 -0.04 3.23 3.29 3f08B1 TRP 18 HD1 0.01 -0.02 -0.10 -0.04 7.22 7.06 3f08B1 TRP 18 HE1 0.03 -0.10 0.02 -0.04 10.20 10.11 3f08B1 TRP 18 HE3 -0.09 0.01 -0.12 -0.04 7.59 7.35 3f08B1 TRP 18 HZ2 -0.48 -0.08 -0.08 -0.04 7.44 6.75 3f08B1 TRP 18 HZ3 -0.09 0.08 -0.32 -0.04 7.13 6.76 3f08B1 TRP 18 HH2 -0.06 0.02 -0.34 -0.04 7.19 6.78 3f08B1 GLN 19 H 0.11 0.43 -0.39 -0.55 8.47 8.07 3f08B1 GLN 19 HA -0.09 -0.04 0.35 -0.75 4.36 3.83 3f08B1 GLN 19 HB2 0.07 0.27 0.26 -0.04 2.15 2.71 3f08B1 GLN 19 HB3 0.01 0.02 -0.03 -0.04 2.02 1.98 3f08B1 GLN 19 HG2 0.06 -0.04 0.02 -0.04 2.40 2.40 3f08B1 GLN 19 HG3 0.04 -0.06 -0.01 -0.04 2.39 2.32 3f08B1 GLN 19 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 3f08B1 GLN 19 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.67 3f08B1 LEU 20 H -0.01 0.44 -0.25 -0.55 8.37 8.00 3f08B1 LEU 20 HA -0.07 0.02 0.41 -0.75 4.35 3.96 3f08B1 LEU 20 HB2 0.03 0.09 0.10 -0.04 1.64 1.81 3f08B1 LEU 20 HB3 -0.13 0.03 0.06 -0.04 1.64 1.56 3f08B1 LEU 20 HG -0.21 -0.04 -0.04 -0.04 1.64 1.31 3f08B1 LEU 20 HD13 -0.12 -0.00 -0.12 -0.04 0.93 0.65 3f08B1 LEU 20 HD23 0.00 0.03 -0.07 -0.04 0.89 0.82 3f08B1 ILE 21 H -0.30 0.63 -0.00 -0.55 8.25 8.03 3f08B1 ILE 21 HA -0.20 0.23 0.74 -0.75 4.18 4.19 3f08B1 ILE 21 HB -0.68 -0.04 -0.03 -0.04 1.89 1.10 3f08B1 ILE 21 HG12 -0.26 0.27 -0.13 -0.04 1.49 1.33 3f08B1 ILE 21 HG13 -0.24 0.00 -0.44 -0.04 1.21 0.49 3f08B1 ILE 21 HG23 -1.56 0.02 -0.14 -0.04 0.93 -0.79 3f08B1 ILE 21 HD13 -0.35 -0.03 -0.22 -0.04 0.88 0.24 3f08B1 GLY 22 H -0.69 0.64 -0.16 -0.55 8.43 7.67 3f08B1 GLY 22 HA2 -1.69 -0.03 0.26 -0.51 4.01 2.04 3f08B1 GLY 22 HA3 -2.05 0.05 0.26 -0.51 4.01 1.76 3f08B1 GLY 23 H -0.21 0.22 -0.45 -0.55 8.43 7.45 3f08B1 GLY 23 HA2 -0.07 -0.01 0.46 -0.51 4.01 3.88 3f08B1 GLY 23 HA3 -0.06 0.03 0.21 -0.51 4.01 3.68 3f08B1 PHE 24 H 0.01 0.14 0.17 -0.55 8.34 8.10 3f08B1 PHE 24 HA -0.48 0.15 0.34 -0.75 4.62 3.89 3f08B1 PHE 24 HB2 -0.31 0.03 0.12 -0.04 3.15 2.95 3f08B1 PHE 24 HB3 -0.19 -0.00 0.03 -0.04 3.06 2.87 3f08B1 PHE 24 HD2 -0.56 0.06 -0.13 -0.04 7.28 6.60 3f08B1 PHE 24 HE2 -0.00 -0.02 -0.21 -0.04 7.38 7.10 3f08B1 PHE 24 HZ 0.05 -0.03 -0.48 -0.04 7.32 6.82 3f08B1 ASN 25 H -0.03 0.04 -0.25 -0.55 8.53 7.75 3f08B1 ASN 25 HA -0.20 0.19 0.59 -0.75 4.76 4.59 3f08B1 ASN 25 HB2 -0.03 -0.04 -0.06 -0.04 2.88 2.71 3f08B1 ASN 25 HB3 -0.04 0.02 -0.05 -0.04 2.79 2.68 3f08B1 ASN 25 HD21 -0.04 0.35 0.04 -0.04 7.03 7.34 3f08B1 ASN 25 HD22 -0.04 -0.04 0.01 -0.04 7.74 7.63 3f08B1 SER 26 H -0.02 0.45 -0.68 -0.55 8.46 7.66 3f08B1 SER 26 HA -0.00 0.20 0.75 -0.75 4.49 4.68 3f08B1 SER 26 HB2 0.11 0.20 0.02 -0.04 3.95 4.23 3f08B1 SER 26 HB3 0.11 0.07 0.16 -0.04 3.93 4.23 3f08B1 LEU 27 H -0.10 0.15 -0.34 -0.55 8.37 7.53 3f08B1 LEU 27 HA -0.60 0.04 0.26 -0.75 4.35 3.30 3f08B1 LEU 27 HB2 -0.23 0.05 -0.04 -0.04 1.64 1.37 3f08B1 LEU 27 HB3 -0.42 -0.03 -0.07 -0.04 1.64 1.07 3f08B1 LEU 27 HG -0.15 0.09 -0.04 -0.04 1.64 1.50 3f08B1 LEU 27 HD13 -0.16 -0.01 -0.08 -0.04 0.93 0.63 3f08B1 LEU 27 HD23 -0.20 -0.01 -0.08 -0.04 0.89 0.57 3f08B1 PRO 28 HA -0.21 0.26 0.56 -0.51 4.44 4.54 3f08B1 PRO 28 HB2 -0.07 -0.01 0.00 -0.04 2.28 2.16 3f08B1 PRO 28 HB3 -0.11 0.37 -0.07 -0.04 2.02 2.17 3f08B1 PRO 28 HG2 -0.06 0.01 -0.04 -0.04 2.03 1.90 3f08B1 PRO 28 HG3 -0.08 -0.11 -0.08 -0.04 2.03 1.72 3f08B1 PRO 28 HD2 -0.11 0.04 -0.28 -0.04 3.68 3.29 3f08B1 PRO 28 HD3 -0.15 0.08 -0.17 -0.04 3.65 3.37 3f08B1 ASP 29 H -0.00 0.61 -0.41 -0.55 8.40 8.06 3f08B1 ASP 29 HA 0.03 0.06 0.50 -0.75 4.63 4.46 3f08B1 ASP 29 HB2 0.22 0.25 0.09 -0.04 2.71 3.24 3f08B1 ASP 29 HB3 0.10 -0.07 0.09 -0.04 2.70 2.78 3f08B1 TRP 30 H -0.14 0.28 -0.32 -0.55 7.97 7.24 3f08B1 TRP 30 HA -0.03 0.16 0.56 -0.75 4.62 4.55 3f08B1 TRP 30 HB2 0.02 -0.08 0.02 -0.04 3.23 3.16 3f08B1 TRP 30 HB3 -0.02 0.06 -0.20 -0.04 3.23 3.02 3f08B1 TRP 30 HD1 -0.05 0.09 -0.25 -0.04 7.22 6.98 3f08B1 TRP 30 HE1 -0.04 0.02 -0.25 -0.04 10.20 9.89 3f08B1 TRP 30 HE3 0.07 -0.01 -0.15 -0.04 7.59 7.47 3f08B1 TRP 30 HZ2 -0.13 0.04 -0.11 -0.04 7.44 7.20 3f08B1 TRP 30 HZ3 0.18 -0.02 -0.22 -0.04 7.13 7.03 3f08B1 TRP 30 HH2 -0.51 -0.05 -0.13 -0.04 7.19 6.45 3f08B1 LEU 31 H -0.41 0.46 0.10 -0.55 8.37 7.97 3f08B1 LEU 31 HA -0.48 0.14 0.84 -0.75 4.35 4.11 3f08B1 LEU 31 HB2 -0.84 0.24 0.10 -0.04 1.64 1.10 3f08B1 LEU 31 HB3 -0.66 -0.14 -0.01 -0.04 1.64 0.79 3f08B1 LEU 31 HG -0.73 -0.07 -0.04 -0.04 1.64 0.76 3f08B1 LEU 31 HD13 -0.71 0.02 -0.07 -0.04 0.93 0.12 3f08B1 LEU 31 HD23 -0.36 -0.01 -0.08 -0.04 0.89 0.40 3f08B1 PRO 32 HA -0.13 0.17 0.36 -0.51 4.44 4.33 3f08B1 PRO 32 HB2 -0.01 -0.04 0.00 -0.04 2.28 2.19 3f08B1 PRO 32 HB3 -0.03 0.02 0.03 -0.04 2.02 2.00 3f08B1 PRO 32 HG2 -0.03 0.01 0.02 -0.04 2.03 1.99 3f08B1 PRO 32 HG3 -0.02 0.10 -0.08 -0.04 2.03 1.99 3f08B1 PRO 32 HD2 -0.28 0.02 0.17 -0.04 3.68 3.55 3f08B1 PRO 32 HD3 -0.12 0.43 -0.05 -0.04 3.65 3.87 3f08B1 TYR 33 H -0.97 0.10 -0.26 -0.55 8.29 6.61 3f08B1 TYR 33 HA -0.03 0.14 0.57 -0.75 4.56 4.48 3f08B1 TYR 33 HB2 -0.03 -0.02 0.12 -0.04 3.06 3.09 3f08B1 TYR 33 HB3 -0.03 -0.02 0.06 -0.04 2.98 2.96 3f08B1 TYR 33 HD2 -0.03 0.01 -0.12 -0.04 7.15 6.97 3f08B1 TYR 33 HE2 -0.01 0.03 -0.06 -0.04 6.85 6.76 3f08B1 ILE 34 H -0.26 0.41 -0.70 -0.55 8.25 7.14 3f08B1 ILE 34 HA -0.03 0.22 0.84 -0.75 4.18 4.46 3f08B1 ILE 34 HB -0.24 0.09 -0.01 -0.04 1.89 1.68 3f08B1 ILE 34 HG12 -0.21 -0.14 -0.32 -0.04 1.49 0.78 3f08B1 ILE 34 HG13 -0.16 -0.03 -0.15 -0.04 1.21 0.83 3f08B1 ILE 34 HG23 -0.10 -0.02 -0.15 -0.04 0.93 0.62 3f08B1 ILE 34 HD13 0.08 0.04 -0.20 -0.04 0.88 0.76 3f08B1 PRO 35 HA -0.05 0.08 0.39 -0.51 4.44 4.35 3f08B1 PRO 35 HB2 -0.03 -0.02 -0.04 -0.04 2.28 2.15 3f08B1 PRO 35 HB3 -0.02 -0.03 0.04 -0.04 2.02 1.97 3f08B1 PRO 35 HG2 -0.01 -0.04 -0.15 -0.04 2.03 1.79 3f08B1 PRO 35 HG3 -0.01 0.06 -0.01 -0.04 2.03 2.02 3f08B1 PRO 35 HD2 -0.02 0.44 0.10 -0.04 3.68 4.16 3f08B1 PRO 35 HD3 -0.00 0.22 -0.37 -0.04 3.65 3.45 3f08B1 SER 36 H -0.04 0.28 -0.07 -0.55 8.46 8.08 3f08B1 SER 36 HA -0.05 0.22 0.91 -0.75 4.49 4.81 3f08B1 SER 36 HB2 -0.03 0.03 -0.21 -0.04 3.95 3.70 3f08B1 SER 36 HB3 -0.03 -0.05 -0.04 -0.04 3.93 3.78 3f08B1 SER 37 H -0.05 0.28 0.20 -0.55 8.46 8.34 3f08B1 SER 37 HA -0.04 0.37 0.89 -0.75 4.49 4.95 3f08B1 SER 37 HB2 -0.11 0.02 -0.13 -0.04 3.95 3.69 3f08B1 SER 37 HB3 -0.09 0.09 0.03 -0.04 3.93 3.92 3f08B1 LYS 38 H 0.00 0.48 0.35 -0.55 8.42 8.69 3f08B1 LYS 38 HA -0.03 0.17 0.94 -0.75 4.32 4.65 3f08B1 LYS 38 HB2 -0.05 -0.01 0.05 -0.04 1.87 1.81 3f08B1 LYS 38 HB3 -0.06 0.02 0.05 -0.04 1.79 1.77 3f08B1 LYS 38 HG2 -0.03 -0.03 -0.32 -0.04 1.46 1.04 3f08B1 LYS 38 HG3 -0.05 -0.02 -0.05 -0.04 1.46 1.30 3f08B1 LYS 38 HD2 -0.04 -0.04 0.07 -0.04 1.69 1.63 3f08B1 LYS 38 HD3 -0.03 0.18 0.14 -0.04 1.68 1.93 3f08B1 LYS 38 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.87 3f08B1 LYS 38 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 3f08B1 LEU 39 H -0.01 0.15 0.20 -0.55 8.37 8.17 3f08B1 LEU 39 HA 0.08 0.41 1.18 -0.75 4.35 5.27 3f08B1 LEU 39 HB2 0.01 -0.05 0.09 -0.04 1.64 1.65 3f08B1 LEU 39 HB3 0.06 -0.04 0.04 -0.04 1.64 1.66 3f08B1 LEU 39 HG -0.01 -0.03 -0.13 -0.04 1.64 1.43 3f08B1 LEU 39 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 3f08B1 LEU 39 HD23 0.09 0.03 -0.24 -0.04 0.89 0.73 3f08B1 THR 40 H 0.13 0.71 0.35 -0.55 8.28 8.91 3f08B1 THR 40 HA 0.01 0.19 0.84 -0.75 4.39 4.67 3f08B1 THR 40 HB 0.05 -0.11 0.16 -0.04 4.32 4.37 3f08B1 THR 40 HG23 -0.15 0.03 -0.20 -0.04 1.22 0.86 3f08B1 GLU 41 H 0.03 0.21 0.16 -0.55 8.60 8.45 3f08B1 GLU 41 HA 0.03 0.09 0.37 -0.75 4.29 4.02 3f08B1 GLU 41 HB2 0.06 0.04 -0.18 -0.04 2.09 1.98 3f08B1 GLU 41 HB3 0.04 0.06 0.23 -0.04 1.99 2.28 3f08B1 GLU 41 HG2 0.04 0.02 0.07 -0.04 2.34 2.43 3f08B1 GLU 41 HG3 0.07 -0.03 -0.07 -0.04 2.34 2.27 3f08B1 GLY 42 H 0.01 0.09 -0.15 -0.55 8.43 7.83 3f08B1 GLY 42 HA2 -0.00 0.03 0.26 -0.51 4.01 3.79 3f08B1 GLY 42 HA3 -0.00 0.10 0.37 -0.51 4.01 3.97 3f08B1 GLY 43 H 0.03 0.32 -0.62 -0.55 8.43 7.61 3f08B1 GLY 43 HA2 0.04 -0.04 0.22 -0.51 4.01 3.72 3f08B1 GLY 43 HA3 -0.01 0.20 0.84 -0.51 4.01 4.52 3f08B1 ARG 44 H 0.03 0.32 -0.01 -0.55 8.46 8.24 3f08B1 ARG 44 HA -0.08 0.13 0.68 -0.75 4.34 4.32 3f08B1 ARG 44 HB2 0.02 0.06 0.19 -0.04 1.90 2.13 3f08B1 ARG 44 HB3 0.01 -0.02 0.15 -0.04 1.80 1.90 3f08B1 ARG 44 HG2 -0.05 0.01 0.03 -0.04 1.67 1.62 3f08B1 ARG 44 HG3 -0.03 -0.00 -0.05 -0.04 1.67 1.55 3f08B1 ARG 44 HD2 0.00 -0.02 0.05 -0.04 3.22 3.22 3f08B1 ARG 44 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 3f08B1 VAL 45 H 0.13 0.29 0.03 -0.55 8.24 8.13 3f08B1 VAL 45 HA 0.25 0.35 1.14 -0.75 4.13 5.12 3f08B1 VAL 45 HB 0.15 -0.18 -0.05 -0.04 2.12 1.99 3f08B1 VAL 45 HG13 0.03 0.03 -0.18 -0.04 0.97 0.80 3f08B1 VAL 45 HG23 0.09 -0.01 -0.20 -0.04 0.95 0.79 3f08B1 ARG 46 H 0.13 0.65 0.34 -0.55 8.46 9.02 3f08B1 ARG 46 HA 0.06 0.28 1.17 -0.75 4.34 5.10 3f08B1 ARG 46 HB2 -0.28 0.03 -0.05 -0.04 1.90 1.55 3f08B1 ARG 46 HB3 -0.48 -0.03 -0.18 -0.04 1.80 1.07 3f08B1 ARG 46 HG2 -0.45 0.02 0.07 -0.04 1.67 1.27 3f08B1 ARG 46 HG3 -0.32 -0.04 -0.07 -0.04 1.67 1.20 3f08B1 ARG 46 HD2 -0.66 0.03 -0.03 -0.04 3.22 2.52 3f08B1 ARG 46 HD3 -2.32 0.04 -0.06 -0.04 3.22 0.83 3f08B1 HIS 47 H 0.15 0.73 0.36 -0.55 8.41 9.10 3f08B1 HIS 47 HA -0.03 0.29 0.99 -0.75 4.63 5.13 3f08B1 HIS 47 HB2 -0.03 -0.07 0.18 -0.04 3.26 3.30 3f08B1 HIS 47 HB3 -0.03 0.02 -0.04 -0.04 3.20 3.11 3f08B1 HIS 47 HD2 -0.00 0.04 -0.29 -0.04 6.97 6.67 3f08B1 HIS 47 HE1 0.01 -0.02 -0.09 -0.04 7.75 7.61 3f08B1 LEU 48 H -0.05 0.90 0.37 -0.55 8.37 9.05 3f08B1 LEU 48 HA -0.05 0.24 1.01 -0.75 4.35 4.80 3f08B1 LEU 48 HB2 -0.04 -0.10 0.14 -0.04 1.64 1.60 3f08B1 LEU 48 HB3 -0.06 0.05 -0.00 -0.04 1.64 1.59 3f08B1 LEU 48 HG -0.12 0.04 -0.15 -0.04 1.64 1.37 3f08B1 LEU 48 HD13 -0.09 -0.01 -0.10 -0.04 0.93 0.69 3f08B1 LEU 48 HD23 -0.18 0.02 -0.17 -0.04 0.89 0.52 3f08B1 ALA 49 H -0.03 0.64 0.30 -0.55 8.40 8.76 3f08B1 ALA 49 HA -0.01 0.27 1.00 -0.75 4.34 4.84 3f08B1 ALA 49 HB3 -0.01 -0.02 -0.04 -0.04 1.41 1.30 3f08B1 ASN 50 H -0.01 0.46 0.24 -0.55 8.53 8.67 3f08B1 ASN 50 HA 0.02 0.40 0.88 -0.75 4.76 5.30 3f08B1 ASN 50 HB2 0.02 0.05 0.22 -0.04 2.88 3.14 3f08B1 ASN 50 HB3 0.02 0.03 0.09 -0.04 2.79 2.89 3f08B1 ASN 50 HD21 -0.03 -0.07 0.03 -0.04 7.03 6.91 3f08B1 ASN 50 HD22 -0.02 0.07 0.03 -0.04 7.74 7.77 3f08B1 PRO 51 HA -0.00 0.11 0.39 -0.51 4.44 4.42 3f08B1 PRO 51 HB2 0.01 -0.04 0.07 -0.04 2.28 2.27 3f08B1 PRO 51 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 3f08B1 PRO 51 HG2 0.03 0.00 0.11 -0.04 2.03 2.14 3f08B1 PRO 51 HG3 0.02 0.10 0.09 -0.04 2.03 2.20 3f08B1 PRO 51 HD2 0.03 0.00 0.27 -0.04 3.68 3.94 3f08B1 PRO 51 HD3 0.05 0.60 0.33 -0.04 3.65 4.59 3f08B1 ASP 52 H -0.01 0.07 -0.28 -0.55 8.40 7.64 3f08B1 ASP 52 HA -0.01 0.07 0.35 -0.75 4.63 4.28 3f08B1 ASP 52 HB2 -0.02 -0.06 0.08 -0.04 2.71 2.66 3f08B1 ASP 52 HB3 -0.02 0.01 -0.05 -0.04 2.70 2.60 3f08B1 GLY 53 H -0.01 0.42 -0.28 -0.55 8.43 8.01 3f08B1 GLY 53 HA2 -0.01 0.06 0.23 -0.51 4.01 3.77 3f08B1 GLY 53 HA3 -0.01 0.15 0.78 -0.51 4.01 4.41 3f08B1 GLU 54 H -0.02 -0.07 -0.15 -0.55 8.60 7.81 3f08B1 GLU 54 HA -0.02 0.08 0.47 -0.75 4.29 4.06 3f08B1 GLU 54 HB2 -0.04 -0.01 0.03 -0.04 2.09 2.03 3f08B1 GLU 54 HB3 -0.04 -0.06 0.05 -0.04 1.99 1.89 3f08B1 GLU 54 HG2 -0.06 0.11 -0.17 -0.04 2.34 2.17 3f08B1 GLU 54 HG3 -0.05 0.00 0.02 -0.04 2.34 2.28 3f08B1 THR 55 H -0.02 0.13 0.19 -0.55 8.28 8.03 3f08B1 THR 55 HA -0.02 0.41 1.24 -0.75 4.39 5.27 3f08B1 THR 55 HB 0.03 -0.08 0.05 -0.04 4.32 4.28 3f08B1 THR 55 HG23 0.06 0.01 -0.32 -0.04 1.22 0.92 3f08B1 ILE 56 H -0.03 0.84 0.43 -0.55 8.25 8.94 3f08B1 ILE 56 HA -0.08 0.28 0.93 -0.75 4.18 4.57 3f08B1 ILE 56 HB -0.03 -0.05 0.15 -0.04 1.89 1.92 3f08B1 ILE 56 HG12 -0.16 0.01 0.05 -0.04 1.49 1.35 3f08B1 ILE 56 HG13 -0.08 -0.04 -0.13 -0.04 1.21 0.93 3f08B1 ILE 56 HG23 0.01 0.03 -0.09 -0.04 0.93 0.83 3f08B1 ILE 56 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.77 3f08B1 ILE 57 H -0.07 0.68 0.39 -0.55 8.25 8.70 3f08B1 ILE 57 HA -0.23 0.30 1.21 -0.75 4.18 4.70 3f08B1 ILE 57 HB -0.10 0.09 0.21 -0.04 1.89 2.06 3f08B1 ILE 57 HG12 -0.57 -0.00 -0.16 -0.04 1.49 0.71 3f08B1 ILE 57 HG13 -0.13 0.03 -0.25 -0.04 1.21 0.81 3f08B1 ILE 57 HG23 -0.26 -0.03 -0.14 -0.04 0.93 0.46 3f08B1 ILE 57 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.70 3f08B1 GLU 58 H -0.05 0.57 0.39 -0.55 8.60 8.96 3f08B1 GLU 58 HA 0.18 0.19 1.16 -0.75 4.29 5.06 3f08B1 GLU 58 HB2 -0.00 -0.06 0.04 -0.04 2.09 2.03 3f08B1 GLU 58 HB3 0.31 0.08 0.06 -0.04 1.99 2.40 3f08B1 GLU 58 HG2 0.16 0.07 -0.26 -0.04 2.34 2.27 3f08B1 GLU 58 HG3 -0.00 -0.03 -0.34 -0.04 2.34 1.93 3f08B1 ARG 59 H 0.29 0.57 0.33 -0.55 8.46 9.10 3f08B1 ARG 59 HA 0.22 0.23 1.14 -0.75 4.34 5.17 3f08B1 ARG 59 HB2 0.12 -0.02 -0.02 -0.04 1.90 1.94 3f08B1 ARG 59 HB3 0.17 -0.06 0.11 -0.04 1.80 1.98 3f08B1 ARG 59 HG2 0.11 -0.07 -0.25 -0.04 1.67 1.42 3f08B1 ARG 59 HG3 0.08 0.19 -0.01 -0.04 1.67 1.88 3f08B1 ARG 59 HD2 0.08 -0.04 -0.04 -0.04 3.22 3.18 3f08B1 ARG 59 HD3 0.07 -0.04 -0.04 -0.04 3.22 3.18 3f08B1 LEU 60 H -0.01 0.83 0.42 -0.55 8.37 9.06 3f08B1 LEU 60 HA -0.30 0.06 0.70 -0.75 4.35 4.06 3f08B1 LEU 60 HB2 -1.35 0.01 0.14 -0.04 1.64 0.40 3f08B1 LEU 60 HB3 -0.31 -0.01 0.28 -0.04 1.64 1.56 3f08B1 LEU 60 HG -0.17 -0.04 -0.32 -0.04 1.64 1.07 3f08B1 LEU 60 HD13 -0.54 0.01 0.03 -0.04 0.93 0.39 3f08B1 LEU 60 HD23 -0.31 -0.01 -0.05 -0.04 0.89 0.48 3f08B1 GLU 61 H 0.10 0.80 0.59 -0.55 8.60 9.54 3f08B1 GLU 61 HA 0.05 0.16 0.93 -0.75 4.29 4.68 3f08B1 GLU 61 HB2 0.12 0.00 -0.05 -0.04 2.09 2.13 3f08B1 GLU 61 HB3 0.08 -0.05 -0.04 -0.04 1.99 1.94 3f08B1 GLU 61 HG2 0.15 0.06 -0.11 -0.04 2.34 2.40 3f08B1 GLU 61 HG3 0.11 -0.01 -0.16 -0.04 2.34 2.24 3f08B1 VAL 62 H 0.14 0.38 0.41 -0.55 8.24 8.62 3f08B1 VAL 62 HA 0.08 0.19 0.82 -0.75 4.13 4.47 3f08B1 VAL 62 HB 0.22 -0.07 -0.00 -0.04 2.12 2.22 3f08B1 VAL 62 HG13 0.08 0.01 -0.06 -0.04 0.97 0.95 3f08B1 VAL 62 HG23 0.11 0.01 -0.21 -0.04 0.95 0.82 3f08B1 PHE 63 H 0.09 0.30 0.19 -0.55 8.34 8.37 3f08B1 PHE 63 HA -0.02 0.25 0.89 -0.75 4.62 4.99 3f08B1 PHE 63 HB2 -0.04 0.08 -0.05 -0.04 3.15 3.09 3f08B1 PHE 63 HB3 -0.04 -0.03 0.05 -0.04 3.06 3.00 3f08B1 PHE 63 HD2 0.06 -0.01 -0.09 -0.04 7.28 7.20 3f08B1 PHE 63 HE2 0.13 0.11 -0.01 -0.04 7.38 7.57 3f08B1 PHE 63 HZ 0.29 0.00 -0.05 -0.04 7.32 7.51 3f08B1 ASN 64 H -0.96 0.69 0.19 -0.55 8.53 7.90 3f08B1 ASN 64 HA -0.26 0.10 0.78 -0.75 4.76 4.62 3f08B1 ASN 64 HB2 -0.56 0.08 -0.18 -0.04 2.88 2.18 3f08B1 ASN 64 HB3 -0.86 0.01 0.08 -0.04 2.79 1.97 3f08B1 ASN 64 HD21 -0.05 0.00 0.00 -0.04 7.03 6.94 3f08B1 ASN 64 HD22 -0.06 0.06 -0.02 -0.04 7.74 7.69 3f08B1 ASP 65 H -0.13 0.19 0.10 -0.55 8.40 8.02 3f08B1 ASP 65 HA -0.16 0.16 0.46 -0.75 4.63 4.33 3f08B1 ASP 65 HB2 0.43 0.04 0.12 -0.04 2.71 3.25 3f08B1 ASP 65 HB3 0.10 -0.05 0.12 -0.04 2.70 2.83 3f08B1 LYS 66 H -0.14 0.07 -0.00 -0.55 8.42 7.80 3f08B1 LYS 66 HA -0.18 0.17 0.52 -0.75 4.32 4.07 3f08B1 LYS 66 HB2 -0.09 -0.02 0.06 -0.04 1.87 1.77 3f08B1 LYS 66 HB3 -0.09 0.05 0.06 -0.04 1.79 1.77 3f08B1 LYS 66 HG2 -0.03 -0.07 0.06 -0.04 1.46 1.37 3f08B1 LYS 66 HG3 -0.03 0.03 0.03 -0.04 1.46 1.45 3f08B1 LYS 66 HD2 -0.03 0.03 0.02 -0.04 1.69 1.66 3f08B1 LYS 66 HD3 -0.04 0.04 -0.09 -0.04 1.68 1.54 3f08B1 LYS 66 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 3f08B1 LYS 66 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 3f08B1 GLU 67 H -0.29 0.02 -0.33 -0.55 8.60 7.45 3f08B1 GLU 67 HA -0.16 0.16 0.67 -0.75 4.29 4.21 3f08B1 GLU 67 HB2 -0.07 -0.03 -0.01 -0.04 2.09 1.94 3f08B1 GLU 67 HB3 0.09 0.04 0.07 -0.04 1.99 2.15 3f08B1 GLU 67 HG2 -0.04 0.05 -0.03 -0.04 2.34 2.27 3f08B1 GLU 67 HG3 -0.07 -0.11 -0.11 -0.04 2.34 2.01 3f08B1 ARG 68 H -0.74 0.09 -0.66 -0.55 8.46 6.60 3f08B1 ARG 68 HA -2.50 0.07 0.39 -0.75 4.34 1.55 3f08B1 ARG 68 HB2 -0.52 0.19 0.04 -0.04 1.90 1.57 3f08B1 ARG 68 HB3 -0.98 -0.10 0.20 -0.04 1.80 0.88 3f08B1 ARG 68 HG2 -1.23 0.09 0.06 -0.04 1.67 0.55 3f08B1 ARG 68 HG3 -0.55 0.05 -0.23 -0.04 1.67 0.89 3f08B1 ARG 68 HD2 -0.14 -0.02 -0.01 -0.04 3.22 3.01 3f08B1 ARG 68 HD3 -0.19 -0.10 -0.07 -0.04 3.22 2.82 3f08B1 TYR 69 H -0.85 0.37 0.13 -0.55 8.29 7.39 3f08B1 TYR 69 HA -0.05 0.28 0.75 -0.75 4.56 4.78 3f08B1 TYR 69 HB2 -0.12 0.09 0.06 -0.04 3.06 3.05 3f08B1 TYR 69 HB3 -0.23 0.09 -0.22 -0.04 2.98 2.58 3f08B1 TYR 69 HD2 -0.12 0.13 -0.37 -0.04 7.15 6.74 3f08B1 TYR 69 HE2 -0.06 -0.04 -0.17 -0.04 6.85 6.54 3f08B1 TYR 70 H 0.11 0.53 0.38 -0.55 8.29 8.76 3f08B1 TYR 70 HA 0.06 0.13 0.68 -0.75 4.56 4.68 3f08B1 TYR 70 HB2 0.28 0.07 0.28 -0.04 3.06 3.65 3f08B1 TYR 70 HB3 0.38 -0.02 0.06 -0.04 2.98 3.36 3f08B1 TYR 70 HD2 0.40 -0.00 -0.27 -0.04 7.15 7.24 3f08B1 TYR 70 HE2 0.23 0.18 -0.15 -0.04 6.85 7.06 3f08B1 THR 71 H 0.34 0.61 0.46 -0.55 8.28 9.14 3f08B1 THR 71 HA 0.22 0.41 1.26 -0.75 4.39 5.53 3f08B1 THR 71 HB 0.19 -0.16 0.16 -0.04 4.32 4.46 3f08B1 THR 71 HG23 0.06 0.02 -0.11 -0.04 1.22 1.15 3f08B1 TYR 72 H -0.02 0.68 0.48 -0.55 8.29 8.89 3f08B1 TYR 72 HA 0.21 0.18 1.18 -0.75 4.56 5.38 3f08B1 TYR 72 HB2 0.47 0.09 0.05 -0.04 3.06 3.63 3f08B1 TYR 72 HB3 0.59 -0.05 -0.15 -0.04 2.98 3.33 3f08B1 TYR 72 HD2 0.55 0.04 -0.27 -0.04 7.15 7.43 3f08B1 TYR 72 HE2 0.47 -0.01 -0.18 -0.04 6.85 7.09 3f08B1 SER 73 H 0.38 0.56 0.44 -0.55 8.46 9.29 3f08B1 SER 73 HA 0.28 0.30 0.96 -0.75 4.49 5.27 3f08B1 SER 73 HB2 0.19 0.04 0.21 -0.04 3.95 4.35 3f08B1 SER 73 HB3 0.15 -0.02 0.06 -0.04 3.93 4.08 3f08B1 ILE 74 H 0.36 0.25 0.15 -0.55 8.25 8.46 3f08B1 ILE 74 HA 0.26 0.30 1.01 -0.75 4.18 5.00 3f08B1 ILE 74 HB 0.20 -0.07 0.05 -0.04 1.89 2.03 3f08B1 ILE 74 HG12 0.26 0.11 -0.12 -0.04 1.49 1.69 3f08B1 ILE 74 HG13 0.46 -0.06 -0.30 -0.04 1.21 1.27 3f08B1 ILE 74 HG23 0.07 0.04 -0.34 -0.04 0.93 0.66 3f08B1 ILE 74 HD13 -0.09 -0.02 -0.13 -0.04 0.88 0.59 3f08B1 ASN 76 HA -0.02 -0.07 0.40 -0.75 4.76 4.32 3f08B1 ASN 76 HB2 -0.05 -0.08 0.25 -0.04 2.88 2.96 3f08B1 ASN 76 HB3 -0.04 0.05 0.07 -0.04 2.79 2.82 3f08B1 ASN 76 HD21 0.00 -0.02 0.02 -0.04 7.03 7.00 3f08B1 ASN 76 HD22 -0.03 -0.02 0.05 -0.04 7.74 7.71 3f08B1 ALA 77 H -0.07 0.24 0.19 -0.55 8.40 8.22 3f08B1 ALA 77 HA -0.23 0.14 0.57 -0.75 4.34 4.07 3f08B1 ALA 77 HB3 -0.25 0.03 -0.05 -0.04 1.41 1.10 3f08B1 PRO 78 HA -0.20 0.17 0.62 -0.51 4.44 4.52 3f08B1 PRO 78 HB2 -0.21 0.01 0.18 -0.04 2.28 2.22 3f08B1 PRO 78 HB3 -0.20 0.01 0.05 -0.04 2.02 1.84 3f08B1 PRO 78 HG2 -0.74 0.03 -0.07 -0.04 2.03 1.21 3f08B1 PRO 78 HG3 -0.31 0.02 0.01 -0.04 2.03 1.70 3f08B1 PRO 78 HD2 -0.85 0.12 0.13 -0.04 3.68 3.03 3f08B1 PRO 78 HD3 -0.33 0.15 0.07 -0.04 3.65 3.50 3f08B1 PHE 79 H -0.29 0.17 -0.50 -0.55 8.34 7.17 3f08B1 PHE 79 HA -0.10 0.22 0.84 -0.75 4.62 4.82 3f08B1 PHE 79 HB2 -0.21 -0.00 -0.02 -0.04 3.15 2.88 3f08B1 PHE 79 HB3 -0.21 0.01 -0.08 -0.04 3.06 2.74 3f08B1 PHE 79 HD2 -0.19 0.05 -0.13 -0.04 7.28 6.97 3f08B1 PHE 79 HE2 -0.10 0.02 -0.10 -0.04 7.38 7.16 3f08B1 PHE 79 HZ -0.08 0.02 -0.09 -0.04 7.32 7.14 3f08B1 PRO 80 HA 0.03 0.14 0.49 -0.51 4.44 4.58 3f08B1 PRO 80 HB2 0.02 0.04 0.24 -0.04 2.28 2.53 3f08B1 PRO 80 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 3f08B1 PRO 80 HG2 -0.01 -0.05 0.01 -0.04 2.03 1.94 3f08B1 PRO 80 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 3f08B1 PRO 80 HD2 0.08 0.06 0.15 -0.04 3.68 3.93 3f08B1 PRO 80 HD3 0.05 0.21 0.17 -0.04 3.65 4.04 3f08B1 VAL 81 H 0.05 0.75 0.03 -0.55 8.24 8.52 3f08B1 VAL 81 HA 0.11 0.20 0.88 -0.75 4.13 4.56 3f08B1 VAL 81 HB 0.21 0.02 -0.09 -0.04 2.12 2.23 3f08B1 VAL 81 HG13 -0.14 -0.04 -0.40 -0.04 0.97 0.35 3f08B1 VAL 81 HG23 -0.09 -0.03 -0.25 -0.04 0.95 0.54 3f08B1 THR 82 H 0.17 0.62 0.33 -0.55 8.28 8.85 3f08B1 THR 82 HA 0.13 0.19 0.86 -0.75 4.39 4.81 3f08B1 THR 82 HB 0.08 0.04 -0.08 -0.04 4.32 4.32 3f08B1 THR 82 HG23 0.09 0.04 -0.10 -0.04 1.22 1.20 3f08B1 ASN 83 H 0.13 0.18 0.19 -0.55 8.53 8.48 3f08B1 ASN 83 HA 0.11 0.04 0.35 -0.75 4.76 4.51 3f08B1 ASN 83 HB2 0.11 0.11 0.02 -0.04 2.88 3.08 3f08B1 ASN 83 HB3 0.08 0.02 0.18 -0.04 2.79 3.03 3f08B1 ASN 83 HD21 0.06 -0.00 0.02 -0.04 7.03 7.06 3f08B1 ASN 83 HD22 0.07 0.03 0.07 -0.04 7.74 7.88 3f08B1 TYR 84 H 0.29 -0.00 -0.24 -0.55 8.29 7.79 3f08B1 TYR 84 HA 0.22 0.35 0.72 -0.75 4.56 5.10 3f08B1 TYR 84 HB2 0.14 -0.01 -0.12 -0.04 3.06 3.02 3f08B1 TYR 84 HB3 0.15 -0.12 0.09 -0.04 2.98 3.05 3f08B1 TYR 84 HD2 0.11 -0.08 -0.22 -0.04 7.15 6.92 3f08B1 TYR 84 HE2 -0.01 -0.02 -0.22 -0.04 6.85 6.56 3f08B1 LEU 85 H -0.28 0.70 0.49 -0.55 8.37 8.73 3f08B1 LEU 85 HA -0.10 0.23 0.96 -0.75 4.35 4.68 3f08B1 LEU 85 HB2 -0.05 0.03 0.15 -0.04 1.64 1.73 3f08B1 LEU 85 HB3 -0.06 -0.04 -0.02 -0.04 1.64 1.47 3f08B1 LEU 85 HG 0.03 0.02 -0.20 -0.04 1.64 1.45 3f08B1 LEU 85 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 3f08B1 LEU 85 HD23 0.05 0.01 -0.03 -0.04 0.89 0.88 3f08B1 SER 86 H -0.32 0.64 0.42 -0.55 8.46 8.66 3f08B1 SER 86 HA -0.13 0.25 1.19 -0.75 4.49 5.05 3f08B1 SER 86 HB2 -0.33 -0.05 -0.16 -0.04 3.95 3.37 3f08B1 SER 86 HB3 -1.08 -0.03 0.03 -0.04 3.93 2.81 3f08B1 THR 87 H 0.03 0.70 0.42 -0.55 8.28 8.88 3f08B1 THR 87 HA 0.03 0.32 1.26 -0.75 4.39 5.25 3f08B1 THR 87 HB -0.04 -0.05 0.08 -0.04 4.32 4.27 3f08B1 THR 87 HG23 -0.04 0.01 -0.23 -0.04 1.22 0.91 3f08B1 ILE 88 H -0.19 0.51 0.38 -0.55 8.25 8.40 3f08B1 ILE 88 HA -0.33 0.27 1.18 -0.75 4.18 4.54 3f08B1 ILE 88 HB -1.24 -0.04 0.00 -0.04 1.89 0.57 3f08B1 ILE 88 HG12 -0.36 -0.01 -0.25 -0.04 1.49 0.82 3f08B1 ILE 88 HG13 -0.50 0.05 -0.03 -0.04 1.21 0.69 3f08B1 ILE 88 HG23 -0.76 0.01 0.06 -0.04 0.93 0.20 3f08B1 ILE 88 HD13 -0.89 -0.00 -0.12 -0.04 0.88 -0.17 3f08B1 GLN 89 H -0.12 0.72 0.41 -0.55 8.47 8.93 3f08B1 GLN 89 HA -0.02 0.32 1.14 -0.75 4.36 5.05 3f08B1 GLN 89 HB2 -0.10 -0.06 -0.15 -0.04 2.15 1.80 3f08B1 GLN 89 HB3 -0.10 -0.07 0.05 -0.04 2.02 1.86 3f08B1 GLN 89 HG2 -0.10 -0.09 -0.36 -0.04 2.40 1.81 3f08B1 GLN 89 HG3 -0.09 0.31 -0.01 -0.04 2.39 2.56 3f08B1 GLN 89 HE21 -0.18 -0.14 -0.05 -0.04 6.97 6.56 3f08B1 GLN 89 HE22 -0.06 0.53 -0.00 -0.04 7.69 8.11 3f08B1 VAL 90 H -0.11 0.76 0.31 -0.55 8.24 8.64 3f08B1 VAL 90 HA -0.05 0.07 0.88 -0.75 4.13 4.28 3f08B1 VAL 90 HB -0.03 0.03 0.22 -0.04 2.12 2.30 3f08B1 VAL 90 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.80 3f08B1 VAL 90 HG23 0.16 -0.01 -0.21 -0.04 0.95 0.85 3f08B1 LYS 91 H -0.06 0.68 0.25 -0.55 8.42 8.74 3f08B1 LYS 91 HA -0.08 0.14 0.79 -0.75 4.32 4.41 3f08B1 LYS 91 HB2 -0.04 0.10 0.14 -0.04 1.87 2.02 3f08B1 LYS 91 HB3 -0.05 -0.06 0.14 -0.04 1.79 1.78 3f08B1 LYS 91 HG2 -0.08 0.02 -0.06 -0.04 1.46 1.29 3f08B1 LYS 91 HG3 -0.07 0.02 -0.09 -0.04 1.46 1.28 3f08B1 LYS 91 HD2 -0.04 0.00 -0.03 -0.04 1.69 1.58 3f08B1 LYS 91 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.56 3f08B1 LYS 91 HE2 -0.09 0.00 -0.05 -0.04 2.99 2.81 3f08B1 LYS 91 HE3 -0.08 0.01 -0.06 -0.04 2.99 2.82 3f08B1 GLU 92 H -0.05 0.10 0.18 -0.55 8.60 8.27 3f08B1 GLU 92 HA -0.04 -0.01 0.49 -0.75 4.29 3.97 3f08B1 GLU 92 HB2 -0.04 -0.03 0.16 -0.04 2.09 2.13 3f08B1 GLU 92 HB3 -0.03 0.15 0.05 -0.04 1.99 2.11 3f08B1 GLU 92 HG2 -0.04 -0.00 0.06 -0.04 2.34 2.32 3f08B1 GLU 92 HG3 -0.04 -0.02 0.09 -0.04 2.34 2.33 3f08B1 GLY 93 H -0.03 0.17 0.27 -0.55 8.43 8.29 3f08B1 GLY 93 HA2 -0.01 0.09 0.41 -0.51 4.01 3.99 3f08B1 GLY 93 HA3 -0.02 0.09 -0.09 -0.51 4.01 3.48 3f08B1 THR 94 H -0.00 0.10 0.05 -0.55 8.28 7.88 3f08B1 THR 94 HA -0.01 0.15 0.51 -0.75 4.39 4.28 3f08B1 THR 94 HB -0.01 0.00 0.02 -0.04 4.32 4.29 3f08B1 THR 94 HG23 0.00 0.01 -0.01 -0.04 1.22 1.19 3f08B1 GLU 95 H -0.02 0.03 -0.10 -0.55 8.60 7.97 3f08B1 GLU 95 HA -0.02 0.25 0.80 -0.75 4.29 4.56 3f08B1 GLU 95 HB2 -0.04 0.01 -0.05 -0.04 2.09 1.97 3f08B1 GLU 95 HB3 -0.03 -0.15 0.06 -0.04 1.99 1.83 3f08B1 GLU 95 HG2 -0.03 0.06 0.00 -0.04 2.34 2.33 3f08B1 GLU 95 HG3 -0.03 0.01 -0.23 -0.04 2.34 2.04 3f08B1 SER 96 H -0.02 0.19 0.13 -0.55 8.46 8.21 3f08B1 SER 96 HA -0.02 0.15 0.53 -0.75 4.49 4.40 3f08B1 SER 96 HB2 -0.01 0.01 0.14 -0.04 3.95 4.05 3f08B1 SER 96 HB3 -0.01 0.05 0.12 -0.04 3.93 4.04 3f08B1 ASN 97 H -0.03 0.01 -0.34 -0.55 8.53 7.63 3f08B1 ASN 97 HA -0.01 0.13 0.81 -0.75 4.76 4.93 3f08B1 ASN 97 HB2 -0.01 0.06 0.09 -0.04 2.88 2.99 3f08B1 ASN 97 HB3 -0.01 -0.02 -0.03 -0.04 2.79 2.68 3f08B1 ASN 97 HD21 -0.10 0.01 -0.07 -0.04 7.03 6.84 3f08B1 ASN 97 HD22 -0.03 0.06 -0.03 -0.04 7.74 7.70 3f08B1 THR 98 H -0.03 0.33 -0.37 -0.55 8.28 7.67 3f08B1 THR 98 HA -0.01 0.20 0.88 -0.75 4.39 4.70 3f08B1 THR 98 HB 0.07 0.14 0.05 -0.04 4.32 4.54 3f08B1 THR 98 HG23 -0.04 -0.02 -0.25 -0.04 1.22 0.86 3f08B1 SER 99 H -0.03 0.66 0.40 -0.55 8.46 8.94 3f08B1 SER 99 HA -0.04 0.10 0.87 -0.75 4.49 4.66 3f08B1 SER 99 HB2 -0.13 -0.05 -0.01 -0.04 3.95 3.72 3f08B1 SER 99 HB3 -0.07 0.04 -0.09 -0.04 3.93 3.76 3f08B1 LEU 100 H -0.04 0.64 -0.11 -0.55 8.37 8.32 3f08B1 LEU 100 HA -0.01 0.15 0.92 -0.75 4.35 4.66 3f08B1 LEU 100 HB2 -0.01 0.02 -0.01 -0.04 1.64 1.60 3f08B1 LEU 100 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.61 3f08B1 LEU 100 HG -0.00 -0.01 -0.24 -0.04 1.64 1.35 3f08B1 LEU 100 HD13 0.02 0.01 0.02 -0.04 0.93 0.93 3f08B1 LEU 100 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 3f08B1 VAL 101 H -0.02 0.21 0.11 -0.55 8.24 7.99 3f08B1 VAL 101 HA -0.05 0.28 1.02 -0.75 4.13 4.62 3f08B1 VAL 101 HB -0.02 -0.02 0.11 -0.04 2.12 2.15 3f08B1 VAL 101 HG13 -0.10 0.02 -0.19 -0.04 0.97 0.66 3f08B1 VAL 101 HG23 -0.10 -0.01 -0.12 -0.04 0.95 0.68 3f08B1 GLU 102 H -0.04 0.71 0.43 -0.55 8.60 9.15 3f08B1 GLU 102 HA 0.06 0.23 1.07 -0.75 4.29 4.90 3f08B1 GLU 102 HB2 -0.01 -0.02 -0.07 -0.04 2.09 1.95 3f08B1 GLU 102 HB3 -0.03 -0.03 0.13 -0.04 1.99 2.02 3f08B1 GLU 102 HG2 0.03 -0.01 -0.20 -0.04 2.34 2.12 3f08B1 GLU 102 HG3 0.05 0.02 -0.09 -0.04 2.34 2.28 3f08B1 TRP 103 H 0.18 0.68 0.39 -0.55 7.97 8.67 3f08B1 TRP 103 HA -0.19 0.27 1.14 -0.75 4.62 5.09 3f08B1 TRP 103 HB2 -0.11 -0.01 -0.02 -0.04 3.23 3.06 3f08B1 TRP 103 HB3 -0.30 -0.08 0.14 -0.04 3.23 2.96 3f08B1 TRP 103 HD1 -0.62 0.13 0.00 -0.04 7.22 6.69 3f08B1 TRP 103 HE1 0.06 -0.02 -0.17 -0.04 10.20 10.03 3f08B1 TRP 103 HE3 0.15 0.03 -0.03 -0.04 7.59 7.69 3f08B1 TRP 103 HZ2 0.37 0.00 -0.13 -0.04 7.44 7.64 3f08B1 TRP 103 HZ3 0.36 -0.07 -0.07 -0.04 7.13 7.31 3f08B1 TRP 103 HH2 0.15 0.01 -0.10 -0.04 7.19 7.21 3f08B1 SER 104 H 0.16 0.72 0.43 -0.55 8.46 9.22 3f08B1 SER 104 HA 0.23 0.21 1.15 -0.75 4.49 5.33 3f08B1 SER 104 HB2 0.12 0.05 0.16 -0.04 3.95 4.24 3f08B1 SER 104 HB3 0.09 -0.07 -0.09 -0.04 3.93 3.82 3f08B1 GLY 105 H 0.29 0.65 0.47 -0.55 8.43 9.29 3f08B1 GLY 105 HA2 0.05 0.22 1.01 -0.51 4.01 4.77 3f08B1 GLY 105 HA3 0.29 -0.01 0.38 -0.51 4.01 4.16 3f08B1 THR 106 H -0.03 0.66 0.47 -0.55 8.28 8.83 3f08B1 THR 106 HA -0.22 0.28 1.14 -0.75 4.39 4.83 3f08B1 THR 106 HB -0.08 0.09 0.14 -0.04 4.32 4.43 3f08B1 THR 106 HG23 -0.04 -0.04 -0.09 -0.04 1.22 1.01 3f08B1 PHE 107 H -0.58 0.84 0.36 -0.55 8.34 8.42 3f08B1 PHE 107 HA 0.08 0.29 0.47 -0.75 4.62 4.71 3f08B1 PHE 107 HB2 0.19 -0.04 -0.10 -0.04 3.15 3.16 3f08B1 PHE 107 HB3 0.31 0.02 -0.15 -0.04 3.06 3.19 3f08B1 PHE 107 HD2 0.05 0.01 -0.59 -0.04 7.28 6.71 3f08B1 PHE 107 HE2 0.02 -0.05 -0.31 -0.04 7.38 7.00 3f08B1 PHE 107 HZ -0.03 -0.04 -0.31 -0.04 7.32 6.90 3f08B1 THR 108 H 0.26 0.64 0.25 -0.55 8.28 8.89 3f08B1 THR 108 HA 0.07 0.25 0.99 -0.75 4.39 4.94 3f08B1 THR 108 HB 0.10 -0.12 0.06 -0.04 4.32 4.32 3f08B1 THR 108 HG23 0.05 0.04 0.00 -0.04 1.22 1.27 3f08B1 PRO 109 HA 0.15 0.19 0.62 -0.51 4.44 4.89 3f08B1 PRO 109 HB2 0.07 0.00 -0.03 -0.04 2.28 2.29 3f08B1 PRO 109 HB3 0.09 0.04 -0.10 -0.04 2.02 2.02 3f08B1 PRO 109 HG2 0.09 -0.12 0.08 -0.04 2.03 2.03 3f08B1 PRO 109 HG3 0.25 0.04 -0.00 -0.04 2.03 2.28 3f08B1 PRO 109 HD2 0.07 0.06 0.25 -0.04 3.68 4.01 3f08B1 PRO 109 HD3 0.08 0.35 0.23 -0.04 3.65 4.27 3f08B1 VAL 110 H 0.06 0.68 0.20 -0.55 8.24 8.63 3f08B1 VAL 110 HA 0.04 0.13 0.90 -0.75 4.13 4.45 3f08B1 VAL 110 HB 0.04 -0.01 -0.13 -0.04 2.12 1.99 3f08B1 VAL 110 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.80 3f08B1 VAL 110 HG23 0.06 0.03 -0.28 -0.04 0.95 0.72 3f08B1 ALA 111 H 0.03 0.17 0.07 -0.55 8.40 8.12 3f08B1 ALA 111 HA 0.01 -0.00 0.32 -0.75 4.34 3.92 3f08B1 ALA 111 HB3 0.01 0.08 0.08 -0.04 1.41 1.54 3f08B1 VAL 112 H 0.03 0.18 -0.40 -0.55 8.24 7.50 3f08B1 VAL 112 HA 0.01 0.15 0.68 -0.75 4.13 4.22 3f08B1 VAL 112 HB 0.01 -0.14 0.08 -0.04 2.12 2.03 3f08B1 VAL 112 HG13 0.00 0.04 -0.16 -0.04 0.97 0.81 3f08B1 VAL 112 HG23 0.02 0.04 -0.16 -0.04 0.95 0.82 3f08B1 SER 113 H 0.01 0.11 0.13 -0.55 8.46 8.16 3f08B1 SER 113 HA 0.02 0.19 0.51 -0.75 4.49 4.45 3f08B1 SER 113 HB2 0.01 -0.01 0.17 -0.04 3.95 4.07 3f08B1 SER 113 HB3 0.00 0.13 0.13 -0.04 3.93 4.15 3f08B1 ASP 114 H 0.02 0.21 0.21 -0.55 8.40 8.29 3f08B1 ASP 114 HA 0.07 0.16 0.45 -0.75 4.63 4.56 3f08B1 ASP 114 HB2 0.00 -0.06 0.16 -0.04 2.71 2.78 3f08B1 ASP 114 HB3 0.00 0.07 0.08 -0.04 2.70 2.82 3f08B1 GLU 115 H 0.01 0.06 -0.14 -0.55 8.60 7.98 3f08B1 GLU 115 HA -0.01 0.13 0.38 -0.75 4.29 4.04 3f08B1 GLU 115 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.04 3f08B1 GLU 115 HB3 -0.02 0.07 0.01 -0.04 1.99 2.01 3f08B1 GLU 115 HG2 -0.02 0.06 0.03 -0.04 2.34 2.38 3f08B1 GLU 115 HG3 -0.02 0.06 0.04 -0.04 2.34 2.38 3f08B1 GLU 116 H 0.01 0.09 -0.33 -0.55 8.60 7.82 3f08B1 GLU 116 HA -0.02 0.11 0.52 -0.75 4.29 4.15 3f08B1 GLU 116 HB2 -0.01 -0.09 0.10 -0.04 2.09 2.05 3f08B1 GLU 116 HB3 -0.00 0.07 0.03 -0.04 1.99 2.05 3f08B1 GLU 116 HG2 -0.03 0.04 -0.05 -0.04 2.34 2.26 3f08B1 GLU 116 HG3 -0.02 0.01 0.05 -0.04 2.34 2.33 3f08B1 ALA 117 H 0.03 0.44 -0.17 -0.55 8.40 8.16 3f08B1 ALA 117 HA -0.08 0.07 0.37 -0.75 4.34 3.95 3f08B1 ALA 117 HB3 0.11 0.04 0.00 -0.04 1.41 1.52 3f08B1 ILE 118 H 0.09 0.57 -0.14 -0.55 8.25 8.22 3f08B1 ILE 118 HA 0.23 0.04 0.30 -0.75 4.18 4.01 3f08B1 ILE 118 HB 0.03 0.02 0.14 -0.04 1.89 2.04 3f08B1 ILE 118 HG12 0.11 0.08 -0.04 -0.04 1.49 1.59 3f08B1 ILE 118 HG13 0.20 0.02 0.02 -0.04 1.21 1.41 3f08B1 ILE 118 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 3f08B1 ILE 118 HD13 -0.07 -0.05 -0.05 -0.04 0.88 0.68 3f08B1 ASN 119 H -0.03 0.47 -0.22 -0.55 8.53 8.20 3f08B1 ASN 119 HA -0.06 0.02 0.39 -0.75 4.76 4.36 3f08B1 ASN 119 HB2 -0.05 0.03 0.13 -0.04 2.88 2.95 3f08B1 ASN 119 HB3 -0.05 0.05 0.14 -0.04 2.79 2.89 3f08B1 ASN 119 HD21 -0.04 -0.01 -0.05 -0.04 7.03 6.88 3f08B1 ASN 119 HD22 -0.04 0.01 -0.05 -0.04 7.74 7.61 3f08B1 LEU 120 H -0.11 0.49 -0.30 -0.55 8.37 7.91 3f08B1 LEU 120 HA -0.15 0.03 0.44 -0.75 4.35 3.91 3f08B1 LEU 120 HB2 -0.11 -0.01 0.09 -0.04 1.64 1.57 3f08B1 LEU 120 HB3 -0.19 0.11 0.16 -0.04 1.64 1.68 3f08B1 LEU 120 HG -0.40 -0.00 -0.38 -0.04 1.64 0.81 3f08B1 LEU 120 HD13 -0.14 -0.01 -0.01 -0.04 0.93 0.73 3f08B1 LEU 120 HD23 -0.08 -0.00 -0.04 -0.04 0.89 0.72 3f08B1 VAL 121 H -0.31 0.67 -0.10 -0.55 8.24 7.94 3f08B1 VAL 121 HA -0.65 0.03 0.38 -0.75 4.13 3.13 3f08B1 VAL 121 HB -0.38 0.06 0.04 -0.04 2.12 1.80 3f08B1 VAL 121 HG13 -0.71 -0.01 -0.23 -0.04 0.97 -0.02 3f08B1 VAL 121 HG23 -0.91 0.04 -0.10 -0.04 0.95 -0.05 3f08B1 HIS 122 H -0.13 0.74 -0.11 -0.55 8.41 8.36 3f08B1 HIS 122 HA -0.27 -0.01 0.31 -0.75 4.63 3.91 3f08B1 HIS 122 HB2 -0.08 0.05 0.09 -0.04 3.26 3.28 3f08B1 HIS 122 HB3 -0.10 0.06 0.08 -0.04 3.20 3.19 3f08B1 HIS 122 HD2 0.04 -0.00 -0.02 -0.04 6.97 6.94 3f08B1 HIS 122 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71 3f08B1 GLY 123 H -0.12 0.48 -0.42 -0.55 8.43 7.83 3f08B1 GLY 123 HA2 -0.02 -0.02 0.38 -0.51 4.01 3.84 3f08B1 GLY 123 HA3 -0.10 0.10 0.29 -0.51 4.01 3.79 3f08B1 ILE 124 H -0.36 0.45 -0.28 -0.55 8.25 7.51 3f08B1 ILE 124 HA -0.22 0.01 0.44 -0.75 4.18 3.66 3f08B1 ILE 124 HB -0.58 0.15 0.14 -0.04 1.89 1.55 3f08B1 ILE 124 HG12 -0.30 -0.06 -0.02 -0.04 1.49 1.07 3f08B1 ILE 124 HG13 -0.40 0.33 0.08 -0.04 1.21 1.19 3f08B1 ILE 124 HG23 -0.23 -0.02 -0.15 -0.04 0.93 0.48 3f08B1 ILE 124 HD13 -0.86 -0.03 -0.10 -0.04 0.88 -0.15 3f08B1 TYR 125 H -0.56 0.54 -0.11 -0.55 8.29 7.61 3f08B1 TYR 125 HA -1.23 0.03 0.36 -0.75 4.56 2.98 3f08B1 TYR 125 HB2 -0.43 0.08 0.08 -0.04 3.06 2.74 3f08B1 TYR 125 HB3 -0.29 -0.03 -0.02 -0.04 2.98 2.60 3f08B1 TYR 125 HD2 -0.94 -0.04 -0.19 -0.04 7.15 5.94 3f08B1 TYR 125 HE2 -0.13 -0.02 -0.22 -0.04 6.85 6.44 3f08B1 SER 126 H -0.17 0.68 -0.13 -0.55 8.46 8.30 3f08B1 SER 126 HA 0.04 0.01 0.40 -0.75 4.49 4.18 3f08B1 SER 126 HB2 -0.12 -0.01 0.09 -0.04 3.95 3.87 3f08B1 SER 126 HB3 -0.03 0.09 0.12 -0.04 3.93 4.07 3f08B1 ASP 127 H -0.02 0.52 -0.25 -0.55 8.40 8.10 3f08B1 ASP 127 HA 0.07 0.02 0.51 -0.75 4.63 4.47 3f08B1 ASP 127 HB2 -0.05 0.14 0.17 -0.04 2.71 2.93 3f08B1 ASP 127 HB3 -0.01 -0.06 -0.01 -0.04 2.70 2.58 3f08B1 GLY 128 H 0.17 0.51 -0.17 -0.55 8.43 8.39 3f08B1 GLY 128 HA2 0.41 0.03 0.42 -0.51 4.01 4.35 3f08B1 GLY 128 HA3 0.64 0.10 0.29 -0.51 4.01 4.52 3f08B1 LEU 129 H 0.36 0.55 -0.15 -0.55 8.37 8.58 3f08B1 LEU 129 HA 0.33 0.04 0.44 -0.75 4.35 4.40 3f08B1 LEU 129 HB2 0.19 0.08 0.04 -0.04 1.64 1.91 3f08B1 LEU 129 HB3 0.15 -0.03 -0.04 -0.04 1.64 1.68 3f08B1 LEU 129 HG 0.50 0.24 0.00 -0.04 1.64 2.35 3f08B1 LEU 129 HD13 0.18 -0.01 -0.13 -0.04 0.93 0.93 3f08B1 LEU 129 HD23 0.27 -0.02 -0.13 -0.04 0.89 0.96 3f08B1 LYS 130 H 0.18 0.43 -0.29 -0.55 8.42 8.18 3f08B1 LYS 130 HA 0.09 0.03 0.51 -0.75 4.32 4.20 3f08B1 LYS 130 HB2 0.12 0.14 0.19 -0.04 1.87 2.28 3f08B1 LYS 130 HB3 0.09 -0.07 0.05 -0.04 1.79 1.82 3f08B1 LYS 130 HG2 0.06 -0.06 0.05 -0.04 1.46 1.47 3f08B1 LYS 130 HG3 0.08 0.24 0.12 -0.04 1.46 1.87 3f08B1 LYS 130 HD2 0.05 0.00 -0.01 -0.04 1.69 1.70 3f08B1 LYS 130 HD3 0.05 -0.05 0.01 -0.04 1.68 1.65 3f08B1 LYS 130 HE2 0.05 -0.03 0.00 -0.04 2.99 2.97 3f08B1 LYS 130 HE3 0.05 0.02 -0.02 -0.04 2.99 3.00 3f08B1 ALA 131 H 0.24 0.44 -0.24 -0.55 8.40 8.30 3f08B1 ALA 131 HA 0.18 -0.03 0.46 -0.75 4.34 4.20 3f08B1 ALA 131 HB3 0.21 0.07 0.20 -0.04 1.41 1.85 3f08B1 LEU 132 H 0.36 0.40 -0.19 -0.55 8.37 8.41 3f08B1 LEU 132 HA 0.35 0.09 0.44 -0.75 4.35 4.48 3f08B1 LEU 132 HB2 0.29 0.06 0.06 -0.04 1.64 2.01 3f08B1 LEU 132 HB3 0.17 0.09 0.14 -0.04 1.64 2.00 3f08B1 LEU 132 HG 0.06 -0.06 -0.22 -0.04 1.64 1.38 3f08B1 LEU 132 HD13 -0.20 -0.00 -0.03 -0.04 0.93 0.66 3f08B1 LEU 132 HD23 -0.26 -0.02 -0.09 -0.04 0.89 0.48 3f08B1 GLN 133 H 0.15 0.49 -0.26 -0.55 8.47 8.30 3f08B1 GLN 133 HA 0.03 -0.06 0.44 -0.75 4.36 4.01 3f08B1 GLN 133 HB2 -0.04 0.08 0.16 -0.04 2.15 2.31 3f08B1 GLN 133 HB3 0.04 0.14 0.17 -0.04 2.02 2.33 3f08B1 GLN 133 HG2 -0.19 -0.01 0.03 -0.04 2.40 2.19 3f08B1 GLN 133 HG3 -0.15 -0.03 -0.07 -0.04 2.39 2.10 3f08B1 GLN 133 HE21 -1.10 0.20 0.23 -0.04 6.97 6.26 3f08B1 GLN 133 HE22 -0.51 -0.02 0.08 -0.04 7.69 7.20 3f08B1 HIS 134 H 0.22 0.54 -0.18 -0.55 8.41 8.44 3f08B1 HIS 134 HA 0.05 -0.04 0.41 -0.75 4.63 4.30 3f08B1 HIS 134 HB2 0.06 -0.02 0.13 -0.04 3.26 3.39 3f08B1 HIS 134 HB3 0.09 0.20 0.20 -0.04 3.20 3.64 3f08B1 HIS 134 HD2 0.04 -0.05 0.02 -0.04 6.97 6.93 3f08B1 HIS 134 HE1 0.02 0.01 -0.06 -0.04 7.75 7.67 3f08B1 ALA 135 H 0.19 0.51 -0.23 -0.55 8.40 8.32 3f08B1 ALA 135 HA -0.06 0.05 0.42 -0.75 4.34 4.00 3f08B1 ALA 135 HB3 0.06 0.06 0.14 -0.04 1.41 1.63 3f08B1 PHE 136 H 0.20 0.39 -0.32 -0.55 8.34 8.06 3f08B1 PHE 136 HA -0.00 0.09 0.64 -0.75 4.62 4.60 3f08B1 PHE 136 HB2 -0.01 0.06 0.10 -0.04 3.15 3.26 3f08B1 PHE 136 HB3 0.04 0.08 0.04 -0.04 3.06 3.19 3f08B1 PHE 136 HD2 -0.01 0.17 0.02 -0.04 7.28 7.42 3f08B1 PHE 136 HE2 -0.07 -0.06 -0.08 -0.04 7.38 7.13 3f08B1 PHE 136 HZ -0.05 -0.01 -0.58 -0.04 7.32 6.64 3f08B1 LEU 137 H -0.00 0.39 -0.32 -0.55 8.37 7.89 3f08B1 LEU 137 HA 0.09 0.02 0.61 -0.75 4.35 4.32 3f08B1 LEU 137 HB2 -0.05 0.17 0.21 -0.04 1.64 1.92 3f08B1 LEU 137 HB3 -0.03 -0.09 0.01 -0.04 1.64 1.49 3f08B1 LEU 137 HG 0.08 -0.07 0.07 -0.04 1.64 1.69 3f08B1 LEU 137 HD13 0.09 0.05 -0.02 -0.04 0.93 1.01 3f08B1 LEU 137 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.88 3f08B1 ASP 138 H -0.12 0.27 -0.51 -0.55 8.40 7.49 3f08B1 ASP 138 HA -0.12 0.17 0.16 -0.75 4.63 4.09 3f08B1 ASP 138 HB2 -0.03 0.31 0.35 -0.04 2.71 3.30 3f08B1 ASP 138 HB3 -0.04 -0.10 0.09 -0.04 2.70 2.61