============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 6 0.840 26.556 -11.542 18.921 -99.200 -91.000 PHE 43 1.000 7.514 -19.542 18.289 -99.200 -91.000 TRP 53 1.040 13.695 -25.105 7.781 -99.200 -91.000 TRP6 53 1.020 11.878 -26.289 6.848 -99.200 -91.000 TYR 56 0.840 0.866 -26.443 13.177 -99.200 -91.000 HIS 57 0.900 5.888 -26.609 20.233 -99.200 -91.000 TYR 75 0.840 9.505 -25.697 2.179 -99.200 -91.000 TRP 85 1.040 6.960 -17.970 7.969 -99.200 -91.000 TRP6 85 1.020 7.468 -18.502 10.221 -99.200 -91.000 TYR 105 0.840 28.808 -29.657 21.199 -99.200 -91.000 HIS 110 0.900 17.545 -17.319 28.481 -99.200 -91.000 TYR 134 0.840 20.472 -22.966 31.004 -99.200 -91.000 HIS 149 0.900 28.629 -27.500 8.552 -99.200 -91.000 PHE 154 1.000 14.296 -27.913 23.211 -99.200 -91.000 PHE 169 1.000 17.597 -34.631 17.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kf2B1 ALA 1 HA -0.01 -0.07 0.19 -0.75 4.34 3.70 3kf2B1 ALA 1 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.36 3kf2B1 PRO 2 HA -0.09 0.11 0.47 -0.51 4.44 4.43 3kf2B1 PRO 2 HB2 -0.06 0.10 -0.07 -0.04 2.28 2.20 3kf2B1 PRO 2 HB3 -0.06 -0.01 0.05 -0.04 2.02 1.95 3kf2B1 PRO 2 HG2 -0.02 0.02 -0.05 -0.04 2.03 1.94 3kf2B1 PRO 2 HG3 -0.02 -0.00 0.03 -0.04 2.03 1.99 3kf2B1 PRO 2 HD2 -0.02 0.08 0.11 -0.04 3.68 3.81 3kf2B1 PRO 2 HD3 -0.02 0.08 0.15 -0.04 3.65 3.82 3kf2B1 ILE 3 H -0.16 0.09 0.11 -0.55 8.25 7.73 3kf2B1 ILE 3 HA -0.06 0.13 0.70 -0.75 4.18 4.20 3kf2B1 ILE 3 HB -0.17 -0.06 0.08 -0.04 1.89 1.70 3kf2B1 ILE 3 HG12 -0.07 0.02 -0.03 -0.04 1.49 1.37 3kf2B1 ILE 3 HG13 -0.12 0.05 -0.03 -0.04 1.21 1.06 3kf2B1 ILE 3 HG23 -0.04 -0.00 -0.18 -0.04 0.93 0.67 3kf2B1 ILE 3 HD13 -0.23 -0.00 -0.09 -0.04 0.88 0.53 3kf2B1 THR 4 H -0.02 0.32 0.20 -0.55 8.28 8.23 3kf2B1 THR 4 HA -0.00 0.14 0.62 -0.75 4.39 4.39 3kf2B1 THR 4 HB 0.03 -0.01 0.04 -0.04 4.32 4.33 3kf2B1 THR 4 HG23 -0.01 0.00 -0.21 -0.04 1.22 0.96 3kf2B1 ALA 5 H 0.03 0.29 0.15 -0.55 8.40 8.32 3kf2B1 ALA 5 HA -0.04 0.11 0.85 -0.75 4.34 4.50 3kf2B1 ALA 5 HB3 -0.03 0.05 -0.16 -0.04 1.41 1.23 3kf2B1 TYR 6 H -0.26 0.19 0.17 -0.55 8.29 7.84 3kf2B1 TYR 6 HA 0.00 0.22 0.65 -0.75 4.56 4.67 3kf2B1 TYR 6 HB2 -0.00 0.05 0.09 -0.04 3.06 3.15 3kf2B1 TYR 6 HB3 -0.00 0.02 0.01 -0.04 2.98 2.97 3kf2B1 TYR 6 HD2 -0.01 0.04 -0.27 -0.04 7.15 6.88 3kf2B1 TYR 6 HE2 -0.01 -0.00 -0.08 -0.04 6.85 6.72 3kf2B1 ALA 7 H 0.13 0.19 0.08 -0.55 8.40 8.25 3kf2B1 ALA 7 HA -0.00 0.18 0.85 -0.75 4.34 4.61 3kf2B1 ALA 7 HB3 0.03 0.01 -0.07 -0.04 1.41 1.34 3kf2B1 GLN 8 H 0.03 0.29 0.14 -0.55 8.47 8.38 3kf2B1 GLN 8 HA 0.06 0.12 0.59 -0.75 4.36 4.37 3kf2B1 GLN 8 HB2 0.07 0.00 0.04 -0.04 2.15 2.22 3kf2B1 GLN 8 HB3 0.05 0.06 -0.05 -0.04 2.02 2.05 3kf2B1 GLN 8 HG2 0.10 0.02 0.03 -0.04 2.40 2.51 3kf2B1 GLN 8 HG3 0.31 -0.02 -0.41 -0.04 2.39 2.23 3kf2B1 GLN 8 HE21 0.06 -0.02 -0.04 -0.04 6.97 6.93 3kf2B1 GLN 8 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.62 3kf2B1 GLN 9 H 0.02 0.14 0.07 -0.55 8.47 8.16 3kf2B1 GLN 9 HA -0.00 0.14 0.79 -0.75 4.36 4.54 3kf2B1 GLN 9 HB2 0.01 0.03 0.06 -0.04 2.15 2.22 3kf2B1 GLN 9 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 3kf2B1 GLN 9 HG2 -0.01 -0.21 -0.12 -0.04 2.40 2.02 3kf2B1 GLN 9 HG3 -0.00 0.08 0.07 -0.04 2.39 2.49 3kf2B1 GLN 9 HE21 0.00 -0.05 -0.08 -0.04 6.97 6.80 3kf2B1 GLN 9 HE22 -0.00 -0.06 -0.25 -0.04 7.69 7.34 3kf2B1 THR 10 H -0.02 0.18 0.18 -0.55 8.28 8.07 3kf2B1 THR 10 HA -0.01 0.24 0.97 -0.75 4.39 4.84 3kf2B1 THR 10 HB -0.02 -0.02 0.12 -0.04 4.32 4.36 3kf2B1 THR 10 HG23 -0.01 0.04 -0.16 -0.04 1.22 1.05 3kf2B1 ARG 11 H -0.02 0.15 -0.00 -0.55 8.46 8.04 3kf2B1 ARG 11 HA -0.02 0.03 0.69 -0.75 4.34 4.29 3kf2B1 ARG 11 HB2 -0.03 0.18 -0.44 -0.04 1.90 1.57 3kf2B1 ARG 11 HB3 -0.03 0.01 -0.11 -0.04 1.80 1.62 3kf2B1 ARG 11 HG2 -0.03 0.07 -0.26 -0.04 1.67 1.41 3kf2B1 ARG 11 HG3 -0.02 -0.12 -0.03 -0.04 1.67 1.46 3kf2B1 ARG 11 HD2 -0.05 0.04 -0.14 -0.04 3.22 3.03 3kf2B1 ARG 11 HD3 -0.04 0.02 -0.26 -0.04 3.22 2.90 3kf2B1 GLY 12 H -0.01 0.09 0.11 -0.55 8.43 8.07 3kf2B1 GLY 12 HA2 -0.01 0.23 0.62 -0.51 4.01 4.35 3kf2B1 GLY 12 HA3 -0.01 0.00 0.33 -0.51 4.01 3.83 3kf2B1 LEU 13 H -0.00 0.18 0.15 -0.55 8.37 8.15 3kf2B1 LEU 13 HA -0.01 0.16 0.31 -0.75 4.35 4.06 3kf2B1 LEU 13 HB2 0.00 0.04 0.16 -0.04 1.64 1.81 3kf2B1 LEU 13 HB3 0.00 -0.04 0.11 -0.04 1.64 1.67 3kf2B1 LEU 13 HG 0.00 0.01 0.02 -0.04 1.64 1.63 3kf2B1 LEU 13 HD13 0.01 0.03 0.01 -0.04 0.93 0.94 3kf2B1 LEU 13 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 3kf2B1 LEU 14 H -0.00 0.08 -0.06 -0.55 8.37 7.84 3kf2B1 LEU 14 HA -0.01 0.13 0.48 -0.75 4.35 4.20 3kf2B1 LEU 14 HB2 -0.00 0.01 0.10 -0.04 1.64 1.71 3kf2B1 LEU 14 HB3 -0.01 -0.01 0.05 -0.04 1.64 1.62 3kf2B1 LEU 14 HG -0.01 0.02 -0.10 -0.04 1.64 1.52 3kf2B1 LEU 14 HD13 -0.00 0.00 0.06 -0.04 0.93 0.95 3kf2B1 LEU 14 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.86 3kf2B1 GLY 15 H -0.01 0.05 -0.21 -0.55 8.43 7.71 3kf2B1 GLY 15 HA2 -0.02 0.08 0.43 -0.51 4.01 3.99 3kf2B1 GLY 15 HA3 -0.02 0.03 0.27 -0.51 4.01 3.79 3kf2B1 CYS 16 H -0.02 0.32 -0.41 -0.55 8.50 7.85 3kf2B1 CYS 16 HA -0.03 0.07 0.37 -0.75 4.58 4.23 3kf2B1 CYS 16 HB2 -0.03 0.01 -0.08 -0.04 2.97 2.82 3kf2B1 CYS 16 HB3 -0.02 0.09 0.08 -0.04 2.97 3.07 3kf2B1 ILE 17 H -0.01 0.45 -0.01 -0.55 8.25 8.13 3kf2B1 ILE 17 HA -0.01 0.05 0.45 -0.75 4.18 3.91 3kf2B1 ILE 17 HB -0.01 0.04 0.15 -0.04 1.89 2.03 3kf2B1 ILE 17 HG12 0.00 -0.01 0.03 -0.04 1.49 1.47 3kf2B1 ILE 17 HG13 -0.00 0.08 0.10 -0.04 1.21 1.35 3kf2B1 ILE 17 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 3kf2B1 ILE 17 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 3kf2B1 ILE 18 H -0.01 0.48 -0.14 -0.55 8.25 8.03 3kf2B1 ILE 18 HA -0.01 0.02 0.43 -0.75 4.18 3.87 3kf2B1 ILE 18 HB -0.02 0.05 0.14 -0.04 1.89 2.02 3kf2B1 ILE 18 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.45 3kf2B1 ILE 18 HG13 -0.01 -0.02 0.07 -0.04 1.21 1.22 3kf2B1 ILE 18 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.78 3kf2B1 ILE 18 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 3kf2B1 THR 19 H -0.03 0.54 -0.17 -0.55 8.28 8.07 3kf2B1 THR 19 HA -0.03 0.01 0.37 -0.75 4.39 3.98 3kf2B1 THR 19 HB -0.04 0.10 0.08 -0.04 4.32 4.42 3kf2B1 THR 19 HG23 -0.06 0.03 -0.23 -0.04 1.22 0.92 3kf2B1 SER 20 H -0.03 0.53 -0.29 -0.55 8.46 8.13 3kf2B1 SER 20 HA -0.04 0.01 0.42 -0.75 4.49 4.13 3kf2B1 SER 20 HB2 -0.02 0.09 0.07 -0.04 3.95 4.05 3kf2B1 SER 20 HB3 -0.01 0.10 0.16 -0.04 3.93 4.14 3kf2B1 LEU 21 H -0.01 0.42 -0.16 -0.55 8.37 8.07 3kf2B1 LEU 21 HA -0.01 0.05 0.39 -0.75 4.35 4.03 3kf2B1 LEU 21 HB2 -0.01 0.07 0.17 -0.04 1.64 1.84 3kf2B1 LEU 21 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.55 3kf2B1 LEU 21 HG -0.00 -0.03 0.03 -0.04 1.64 1.60 3kf2B1 LEU 21 HD13 -0.00 0.05 -0.05 -0.04 0.93 0.89 3kf2B1 LEU 21 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 3kf2B1 THR 22 H -0.02 0.48 0.02 -0.55 8.28 8.21 3kf2B1 THR 22 HA -0.01 0.09 0.59 -0.75 4.39 4.30 3kf2B1 THR 22 HB -0.02 -0.02 0.09 -0.04 4.32 4.33 3kf2B1 THR 22 HG23 -0.01 0.02 0.04 -0.04 1.22 1.22 3kf2B1 GLY 23 H -0.03 0.42 -0.38 -0.55 8.43 7.89 3kf2B1 GLY 23 HA2 -0.05 0.06 0.23 -0.51 4.01 3.74 3kf2B1 GLY 23 HA3 -0.04 0.03 0.42 -0.51 4.01 3.92 3kf2B1 ARG 24 H -0.04 0.09 -0.31 -0.55 8.46 7.66 3kf2B1 ARG 24 HA -0.04 0.27 0.92 -0.75 4.34 4.72 3kf2B1 ARG 24 HB2 -0.03 0.11 -0.16 -0.04 1.90 1.78 3kf2B1 ARG 24 HB3 -0.03 -0.09 0.04 -0.04 1.80 1.68 3kf2B1 ARG 24 HG2 -0.03 -0.09 -0.21 -0.04 1.67 1.31 3kf2B1 ARG 24 HG3 -0.03 0.10 -0.11 -0.04 1.67 1.59 3kf2B1 ARG 24 HD2 -0.02 0.00 -0.07 -0.04 3.22 3.10 3kf2B1 ARG 24 HD3 -0.02 -0.08 -0.06 -0.04 3.22 3.02 3kf2B1 ASP 25 H -0.05 0.71 -0.09 -0.55 8.40 8.42 3kf2B1 ASP 25 HA -0.05 0.09 0.87 -0.75 4.63 4.79 3kf2B1 ASP 25 HB2 -0.08 -0.00 -0.35 -0.04 2.71 2.24 3kf2B1 ASP 25 HB3 -0.08 0.06 -0.32 -0.04 2.70 2.31 3kf2B1 LYS 26 H -0.03 0.13 0.05 -0.55 8.42 8.02 3kf2B1 LYS 26 HA -0.03 0.18 0.52 -0.75 4.32 4.23 3kf2B1 LYS 26 HB2 -0.02 -0.04 0.05 -0.04 1.87 1.81 3kf2B1 LYS 26 HB3 -0.02 -0.00 0.08 -0.04 1.79 1.81 3kf2B1 LYS 26 HG2 -0.02 -0.01 -0.12 -0.04 1.46 1.26 3kf2B1 LYS 26 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.36 3kf2B1 LYS 26 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.63 3kf2B1 LYS 26 HD3 -0.03 0.06 -0.02 -0.04 1.68 1.65 3kf2B1 LYS 26 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 3kf2B1 LYS 26 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.86 3kf2B1 ASN 27 H -0.04 -0.01 -0.29 -0.55 8.53 7.64 3kf2B1 ASN 27 HA -0.02 -0.01 0.29 -0.75 4.76 4.26 3kf2B1 ASN 27 HB2 -0.04 -0.01 -0.04 -0.04 2.88 2.74 3kf2B1 ASN 27 HB3 -0.03 0.18 -0.05 -0.04 2.79 2.84 3kf2B1 ASN 27 HD21 -0.03 0.03 0.05 -0.04 7.03 7.04 3kf2B1 ASN 27 HD22 -0.03 0.01 -0.03 -0.04 7.74 7.64 3kf2B1 GLN 28 H -0.02 0.03 0.16 -0.55 8.47 8.09 3kf2B1 GLN 28 HA -0.02 0.10 0.57 -0.75 4.36 4.26 3kf2B1 GLN 28 HB2 -0.01 -0.03 0.13 -0.04 2.15 2.20 3kf2B1 GLN 28 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.97 3kf2B1 GLN 28 HG2 -0.01 0.14 -0.10 -0.04 2.40 2.39 3kf2B1 GLN 28 HG3 -0.01 -0.01 0.04 -0.04 2.39 2.37 3kf2B1 GLN 28 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.88 3kf2B1 GLN 28 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.65 3kf2B1 VAL 29 H -0.02 0.22 0.18 -0.55 8.24 8.07 3kf2B1 VAL 29 HA -0.03 0.13 0.91 -0.75 4.13 4.39 3kf2B1 VAL 29 HB -0.03 0.28 0.05 -0.04 2.12 2.38 3kf2B1 VAL 29 HG13 -0.03 -0.02 -0.27 -0.04 0.97 0.60 3kf2B1 VAL 29 HG23 -0.05 0.01 -0.15 -0.04 0.95 0.72 3kf2B1 GLU 30 H -0.02 0.24 0.11 -0.55 8.60 8.38 3kf2B1 GLU 30 HA -0.01 0.33 0.52 -0.75 4.29 4.38 3kf2B1 GLU 30 HB2 0.00 -0.04 -0.04 -0.04 2.09 1.97 3kf2B1 GLU 30 HB3 -0.00 -0.04 -0.01 -0.04 1.99 1.90 3kf2B1 GLU 30 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 3kf2B1 GLU 30 HG3 0.00 0.06 -0.30 -0.04 2.34 2.06 3kf2B1 GLY 31 H -0.02 0.15 0.11 -0.55 8.43 8.12 3kf2B1 GLY 31 HA2 -0.06 0.01 0.38 -0.51 4.01 3.83 3kf2B1 GLY 31 HA3 -0.07 0.18 0.54 -0.51 4.01 4.15 3kf2B1 GLU 32 H -0.06 0.08 0.25 -0.55 8.60 8.33 3kf2B1 GLU 32 HA -0.00 0.47 0.72 -0.75 4.29 4.72 3kf2B1 GLU 32 HB2 -0.03 -0.02 0.14 -0.04 2.09 2.13 3kf2B1 GLU 32 HB3 -0.00 -0.01 0.12 -0.04 1.99 2.06 3kf2B1 GLU 32 HG2 -0.03 0.03 -0.08 -0.04 2.34 2.22 3kf2B1 GLU 32 HG3 -0.02 0.09 -0.22 -0.04 2.34 2.15 3kf2B1 VAL 33 H -0.04 0.03 0.17 -0.55 8.24 7.85 3kf2B1 VAL 33 HA 0.02 0.29 1.11 -0.75 4.13 4.80 3kf2B1 VAL 33 HB -0.04 -0.04 0.12 -0.04 2.12 2.12 3kf2B1 VAL 33 HG13 0.01 0.02 -0.15 -0.04 0.97 0.81 3kf2B1 VAL 33 HG23 0.00 -0.02 -0.07 -0.04 0.95 0.82 3kf2B1 GLN 34 H 0.01 0.79 0.35 -0.55 8.47 9.07 3kf2B1 GLN 34 HA -0.05 0.15 0.94 -0.75 4.36 4.65 3kf2B1 GLN 34 HB2 -0.03 -0.04 0.04 -0.04 2.15 2.08 3kf2B1 GLN 34 HB3 -0.08 0.04 -0.02 -0.04 2.02 1.92 3kf2B1 GLN 34 HG2 -0.01 -0.00 -0.20 -0.04 2.40 2.15 3kf2B1 GLN 34 HG3 -0.05 -0.00 -0.11 -0.04 2.39 2.19 3kf2B1 GLN 34 HE21 -0.04 0.03 0.04 -0.04 6.97 6.95 3kf2B1 GLN 34 HE22 -0.06 -0.02 0.02 -0.04 7.69 7.58 3kf2B1 ILE 35 H -0.06 0.16 0.19 -0.55 8.25 7.98 3kf2B1 ILE 35 HA -0.09 0.21 0.96 -0.75 4.18 4.51 3kf2B1 ILE 35 HB -0.06 -0.06 0.16 -0.04 1.89 1.89 3kf2B1 ILE 35 HG12 -0.05 0.04 -0.01 -0.04 1.49 1.42 3kf2B1 ILE 35 HG13 -0.05 -0.01 0.04 -0.04 1.21 1.14 3kf2B1 ILE 35 HG23 -0.06 0.01 -0.02 -0.04 0.93 0.82 3kf2B1 ILE 35 HD13 -0.03 0.00 0.02 -0.04 0.88 0.83 3kf2B1 VAL 36 H -0.23 0.73 0.36 -0.55 8.24 8.55 3kf2B1 VAL 36 HA -0.24 0.12 0.70 -0.75 4.13 3.97 3kf2B1 VAL 36 HB -0.30 0.06 -0.28 -0.04 2.12 1.56 3kf2B1 VAL 36 HG13 -0.96 -0.02 -0.33 -0.04 0.97 -0.38 3kf2B1 VAL 36 HG23 -0.21 0.00 -0.26 -0.04 0.95 0.44 3kf2B1 SER 37 H -0.22 0.26 0.18 -0.55 8.46 8.13 3kf2B1 SER 37 HA -0.12 0.23 1.09 -0.75 4.49 4.93 3kf2B1 SER 37 HB2 -0.09 -0.06 -0.26 -0.04 3.95 3.50 3kf2B1 SER 37 HB3 -0.05 -0.03 -0.10 -0.04 3.93 3.71 3kf2B1 THR 38 H 0.10 0.72 0.29 -0.55 8.28 8.85 3kf2B1 THR 38 HA 0.04 0.21 0.71 -0.75 4.39 4.59 3kf2B1 THR 38 HB 0.08 -0.11 0.22 -0.04 4.32 4.46 3kf2B1 THR 38 HG23 0.24 0.07 -0.08 -0.04 1.22 1.41 3kf2B1 ALA 39 H 0.04 0.16 0.13 -0.55 8.40 8.19 3kf2B1 ALA 39 HA 0.02 0.11 0.52 -0.75 4.34 4.23 3kf2B1 ALA 39 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 3kf2B1 THR 40 H 0.05 0.05 -0.04 -0.55 8.28 7.79 3kf2B1 THR 40 HA 0.04 0.17 0.56 -0.75 4.39 4.41 3kf2B1 THR 40 HB 0.04 0.01 -0.01 -0.04 4.32 4.31 3kf2B1 THR 40 HG23 0.02 -0.01 -0.00 -0.04 1.22 1.19 3kf2B1 GLN 41 H 0.11 0.06 -0.16 -0.55 8.47 7.93 3kf2B1 GLN 41 HA 0.10 0.16 0.75 -0.75 4.36 4.61 3kf2B1 GLN 41 HB2 0.15 0.02 0.05 -0.04 2.15 2.33 3kf2B1 GLN 41 HB3 0.08 0.09 -0.26 -0.04 2.02 1.89 3kf2B1 GLN 41 HG2 0.09 -0.13 -0.08 -0.04 2.40 2.24 3kf2B1 GLN 41 HG3 0.18 0.03 -0.20 -0.04 2.39 2.37 3kf2B1 GLN 41 HE21 -0.02 0.11 0.06 -0.04 6.97 7.07 3kf2B1 GLN 41 HE22 -0.02 -0.06 0.00 -0.04 7.69 7.57 3kf2B1 THR 42 H 0.16 0.19 0.22 -0.55 8.28 8.29 3kf2B1 THR 42 HA 0.03 0.32 1.17 -0.75 4.39 5.16 3kf2B1 THR 42 HB 0.01 -0.02 0.01 -0.04 4.32 4.28 3kf2B1 THR 42 HG23 0.06 -0.03 0.05 -0.04 1.22 1.25 3kf2B1 PHE 43 H -0.35 0.70 0.35 -0.55 8.34 8.50 3kf2B1 PHE 43 HA 0.03 0.21 0.69 -0.75 4.62 4.81 3kf2B1 PHE 43 HB2 0.02 0.20 0.19 -0.04 3.15 3.52 3kf2B1 PHE 43 HB3 0.03 -0.08 -0.10 -0.04 3.06 2.87 3kf2B1 PHE 43 HD2 0.03 0.03 -0.35 -0.04 7.28 6.94 3kf2B1 PHE 43 HE2 0.08 0.02 -0.23 -0.04 7.38 7.20 3kf2B1 PHE 43 HZ 0.09 0.06 -0.51 -0.04 7.32 6.92 3kf2B1 LEU 44 H 0.30 0.70 0.23 -0.55 8.37 9.05 3kf2B1 LEU 44 HA -0.02 0.25 1.10 -0.75 4.35 4.92 3kf2B1 LEU 44 HB2 0.14 -0.07 -0.41 -0.04 1.64 1.25 3kf2B1 LEU 44 HB3 0.06 0.01 -0.13 -0.04 1.64 1.55 3kf2B1 LEU 44 HG 0.08 0.08 -0.08 -0.04 1.64 1.67 3kf2B1 LEU 44 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.80 3kf2B1 LEU 44 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.72 3kf2B1 ALA 45 H 0.04 0.57 0.30 -0.55 8.40 8.77 3kf2B1 ALA 45 HA 0.22 0.28 0.90 -0.75 4.34 4.99 3kf2B1 ALA 45 HB3 0.18 -0.03 -0.13 -0.04 1.41 1.39 3kf2B1 THR 46 H 0.23 0.70 0.40 -0.55 8.28 9.06 3kf2B1 THR 46 HA 0.10 0.15 1.00 -0.75 4.39 4.89 3kf2B1 THR 46 HB 0.18 -0.04 0.12 -0.04 4.32 4.53 3kf2B1 THR 46 HG23 0.09 -0.02 -0.10 -0.04 1.22 1.14 3kf2B1 CYS 47 H 0.09 0.80 0.45 -0.55 8.50 9.29 3kf2B1 CYS 47 HA 0.16 0.26 1.05 -0.75 4.58 5.30 3kf2B1 CYS 47 HB2 0.06 0.21 0.32 -0.04 2.97 3.51 3kf2B1 CYS 47 HB3 0.07 -0.16 -0.15 -0.04 2.97 2.69 3kf2B1 ILE 48 H 0.32 0.77 0.36 -0.55 8.25 9.15 3kf2B1 ILE 48 HA 0.13 0.22 0.92 -0.75 4.18 4.70 3kf2B1 ILE 48 HB 0.37 0.02 0.04 -0.04 1.89 2.27 3kf2B1 ILE 48 HG12 0.09 -0.02 -0.18 -0.04 1.49 1.34 3kf2B1 ILE 48 HG13 0.21 -0.02 -0.67 -0.04 1.21 0.69 3kf2B1 ILE 48 HG23 0.09 -0.01 -0.18 -0.04 0.93 0.79 3kf2B1 ILE 48 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 3kf2B1 ASN 49 H 0.11 0.59 0.23 -0.55 8.53 8.91 3kf2B1 ASN 49 HA 0.09 0.04 0.37 -0.75 4.76 4.50 3kf2B1 ASN 49 HB2 0.17 0.03 -0.17 -0.04 2.88 2.87 3kf2B1 ASN 49 HB3 0.11 0.02 0.22 -0.04 2.79 3.10 3kf2B1 ASN 49 HD21 0.06 -0.01 0.05 -0.04 7.03 7.10 3kf2B1 ASN 49 HD22 0.08 0.01 0.01 -0.04 7.74 7.80 3kf2B1 GLY 50 H 0.08 0.05 -0.29 -0.55 8.43 7.73 3kf2B1 GLY 50 HA2 0.04 0.01 0.23 -0.51 4.01 3.78 3kf2B1 GLY 50 HA3 0.05 0.10 0.37 -0.51 4.01 4.02 3kf2B1 VAL 51 H 0.10 0.60 -0.31 -0.55 8.24 8.08 3kf2B1 VAL 51 HA -0.08 0.12 1.03 -0.75 4.13 4.45 3kf2B1 VAL 51 HB -0.09 0.06 0.05 -0.04 2.12 2.10 3kf2B1 VAL 51 HG13 -1.16 -0.00 -0.26 -0.04 0.97 -0.49 3kf2B1 VAL 51 HG23 0.09 0.02 -0.14 -0.04 0.95 0.88 3kf2B1 CYS 52 H -0.07 0.76 0.13 -0.55 8.50 8.77 3kf2B1 CYS 52 HA 0.10 0.18 0.88 -0.75 4.58 4.99 3kf2B1 CYS 52 HB2 0.07 -0.04 -0.11 -0.04 2.97 2.85 3kf2B1 CYS 52 HB3 0.16 0.08 -0.08 -0.04 2.97 3.09 3kf2B1 TRP 53 H 0.34 0.79 0.36 -0.55 7.97 8.92 3kf2B1 TRP 53 HA 0.05 0.21 0.78 -0.75 4.62 4.91 3kf2B1 TRP 53 HB2 0.07 0.06 0.19 -0.04 3.23 3.51 3kf2B1 TRP 53 HB3 0.04 -0.01 0.02 -0.04 3.23 3.24 3kf2B1 TRP 53 HD1 0.05 0.04 0.08 -0.04 7.22 7.35 3kf2B1 TRP 53 HE1 0.01 0.06 -0.06 -0.04 10.20 10.18 3kf2B1 TRP 53 HE3 -0.01 0.19 -0.21 -0.04 7.59 7.52 3kf2B1 TRP 53 HZ2 -0.25 0.02 -0.13 -0.04 7.44 7.05 3kf2B1 TRP 53 HZ3 -0.03 -0.08 -0.34 -0.04 7.13 6.64 3kf2B1 TRP 53 HH2 -0.55 0.02 -0.16 -0.04 7.19 6.46 3kf2B1 THR 54 H 0.24 0.59 0.40 -0.55 8.28 8.97 3kf2B1 THR 54 HA 0.24 0.16 0.66 -0.75 4.39 4.70 3kf2B1 THR 54 HB 0.38 0.05 -0.02 -0.04 4.32 4.69 3kf2B1 THR 54 HG23 0.34 0.00 -0.22 -0.04 1.22 1.30 3kf2B1 VAL 55 H 0.09 0.23 0.17 -0.55 8.24 8.18 3kf2B1 VAL 55 HA 0.00 0.41 0.79 -0.75 4.13 4.58 3kf2B1 VAL 55 HB -0.49 -0.17 0.06 -0.04 2.12 1.47 3kf2B1 VAL 55 HG13 -0.04 0.06 0.10 -0.04 0.97 1.05 3kf2B1 VAL 55 HG23 -0.48 -0.00 -0.02 -0.04 0.95 0.41 3kf2B1 TYR 56 H 0.11 0.49 -0.24 -0.55 8.29 8.10 3kf2B1 TYR 56 HA -0.07 0.16 0.37 -0.75 4.56 4.26 3kf2B1 TYR 56 HB2 -0.03 0.06 -0.28 -0.04 3.06 2.77 3kf2B1 TYR 56 HB3 -0.02 0.01 -0.02 -0.04 2.98 2.91 3kf2B1 TYR 56 HD2 -0.02 0.07 -0.18 -0.04 7.15 6.99 3kf2B1 TYR 56 HE2 -0.01 0.05 -0.13 -0.04 6.85 6.72 3kf2B1 HIS 57 H -0.02 0.16 -0.15 -0.55 8.41 7.86 3kf2B1 HIS 57 HA -0.08 0.09 0.28 -0.75 4.63 4.17 3kf2B1 HIS 57 HB2 -0.06 0.02 0.11 -0.04 3.26 3.29 3kf2B1 HIS 57 HB3 -0.01 0.00 0.08 -0.04 3.20 3.23 3kf2B1 HIS 57 HD2 -0.15 0.00 -0.20 -0.04 6.97 6.57 3kf2B1 HIS 57 HE1 -0.15 0.28 0.14 -0.04 7.75 7.98 3kf2B1 GLY 58 H -0.51 0.17 -0.94 -0.55 8.43 6.60 3kf2B1 GLY 58 HA2 -0.64 0.12 0.64 -0.51 4.01 3.62 3kf2B1 GLY 58 HA3 -1.64 0.02 0.12 -0.51 4.01 2.00 3kf2B1 ALA 59 H -0.24 0.40 0.09 -0.55 8.40 8.09 3kf2B1 ALA 59 HA 0.27 0.12 0.39 -0.75 4.34 4.36 3kf2B1 ALA 59 HB3 0.31 0.02 -0.11 -0.04 1.41 1.59 3kf2B1 GLY 60 H -0.42 0.43 -0.14 -0.55 8.43 7.76 3kf2B1 GLY 60 HA2 -1.20 0.04 0.29 -0.51 4.01 2.64 3kf2B1 GLY 60 HA3 -0.32 -0.05 0.45 -0.51 4.01 3.58 3kf2B1 THR 61 H -0.07 0.11 0.23 -0.55 8.28 8.00 3kf2B1 THR 61 HA 0.05 0.16 0.49 -0.75 4.39 4.34 3kf2B1 THR 61 HB 0.04 -0.08 0.07 -0.04 4.32 4.31 3kf2B1 THR 61 HG23 0.04 -0.00 -0.03 -0.04 1.22 1.19 3kf2B1 ARG 62 H 0.07 0.49 -0.20 -0.55 8.46 8.26 3kf2B1 ARG 62 HA 0.10 -0.08 0.14 -0.75 4.34 3.75 3kf2B1 ARG 62 HB2 0.22 0.11 0.10 -0.04 1.90 2.29 3kf2B1 ARG 62 HB3 0.14 0.14 0.08 -0.04 1.80 2.12 3kf2B1 ARG 62 HG2 0.06 -0.05 0.06 -0.04 1.67 1.70 3kf2B1 ARG 62 HG3 0.05 -0.20 0.09 -0.04 1.67 1.57 3kf2B1 ARG 62 HD2 0.05 -0.02 -0.05 -0.04 3.22 3.15 3kf2B1 ARG 62 HD3 0.14 0.06 0.06 -0.04 3.22 3.43 3kf2B1 THR 63 H 0.11 0.01 0.14 -0.55 8.28 7.99 3kf2B1 THR 63 HA 0.34 0.21 0.79 -0.75 4.39 4.98 3kf2B1 THR 63 HB 0.02 -0.01 0.00 -0.04 4.32 4.29 3kf2B1 THR 63 HG23 0.07 -0.02 -0.13 -0.04 1.22 1.10 3kf2B1 ILE 64 H -0.21 0.54 0.29 -0.55 8.25 8.31 3kf2B1 ILE 64 HA -0.46 0.14 0.88 -0.75 4.18 3.99 3kf2B1 ILE 64 HB -2.47 -0.00 -0.05 -0.04 1.89 -0.67 3kf2B1 ILE 64 HG12 -0.49 0.23 -0.09 -0.04 1.49 1.11 3kf2B1 ILE 64 HG13 -0.64 -0.07 0.06 -0.04 1.21 0.51 3kf2B1 ILE 64 HG23 -0.65 0.02 -0.06 -0.04 0.93 0.20 3kf2B1 ILE 64 HD13 -0.78 -0.02 -0.09 -0.04 0.88 -0.05 3kf2B1 ALA 65 H -0.24 0.10 0.05 -0.55 8.40 7.76 3kf2B1 ALA 65 HA -0.11 0.23 0.44 -0.75 4.34 4.14 3kf2B1 ALA 65 HB3 -0.11 -0.01 -0.19 -0.04 1.41 1.06 3kf2B1 SER 66 H -0.09 0.49 0.24 -0.55 8.46 8.56 3kf2B1 SER 66 HA -0.10 0.17 0.71 -0.75 4.49 4.52 3kf2B1 SER 66 HB2 -0.08 -0.04 0.15 -0.04 3.95 3.94 3kf2B1 SER 66 HB3 -0.12 0.07 -0.22 -0.04 3.93 3.63 3kf2B1 PRO 67 HA -0.04 0.05 0.31 -0.51 4.44 4.25 3kf2B1 PRO 67 HB2 -0.03 -0.02 0.00 -0.04 2.28 2.19 3kf2B1 PRO 67 HB3 -0.03 0.00 0.12 -0.04 2.02 2.07 3kf2B1 PRO 67 HG2 -0.03 -0.02 0.11 -0.04 2.03 2.04 3kf2B1 PRO 67 HG3 -0.04 0.20 0.12 -0.04 2.03 2.27 3kf2B1 PRO 67 HD2 -0.05 0.04 0.22 -0.04 3.68 3.85 3kf2B1 PRO 67 HD3 -0.06 0.14 0.27 -0.04 3.65 3.97 3kf2B1 LYS 68 H -0.04 0.12 -0.38 -0.55 8.42 7.56 3kf2B1 LYS 68 HA -0.02 0.15 0.76 -0.75 4.32 4.44 3kf2B1 LYS 68 HB2 -0.03 0.06 -0.01 -0.04 1.87 1.84 3kf2B1 LYS 68 HB3 -0.02 -0.01 0.12 -0.04 1.79 1.84 3kf2B1 LYS 68 HG2 -0.02 0.03 -0.09 -0.04 1.46 1.33 3kf2B1 LYS 68 HG3 -0.02 -0.06 -0.10 -0.04 1.46 1.24 3kf2B1 LYS 68 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 3kf2B1 LYS 68 HD3 -0.02 0.01 0.00 -0.04 1.68 1.64 3kf2B1 LYS 68 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3kf2B1 LYS 68 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3kf2B1 GLY 69 H -0.04 0.30 -0.20 -0.55 8.43 7.94 3kf2B1 GLY 69 HA2 -0.03 0.04 0.19 -0.51 4.01 3.70 3kf2B1 GLY 69 HA3 -0.03 0.15 0.85 -0.51 4.01 4.47 3kf2B1 PRO 70 HA -0.06 0.23 0.43 -0.51 4.44 4.52 3kf2B1 PRO 70 HB2 -0.00 -0.05 -0.04 -0.04 2.28 2.15 3kf2B1 PRO 70 HB3 -0.02 -0.02 0.00 -0.04 2.02 1.94 3kf2B1 PRO 70 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.03 3kf2B1 PRO 70 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 3kf2B1 PRO 70 HD2 -0.01 0.06 0.20 -0.04 3.68 3.88 3kf2B1 PRO 70 HD3 -0.02 0.13 0.25 -0.04 3.65 3.97 3kf2B1 VAL 71 H -0.08 0.50 0.33 -0.55 8.24 8.45 3kf2B1 VAL 71 HA 0.01 0.11 0.95 -0.75 4.13 4.45 3kf2B1 VAL 71 HB -0.09 0.01 0.12 -0.04 2.12 2.11 3kf2B1 VAL 71 HG13 0.06 0.02 -0.02 -0.04 0.97 0.99 3kf2B1 VAL 71 HG23 -0.04 0.03 -0.14 -0.04 0.95 0.76 3kf2B1 ILE 72 H 0.06 0.13 0.15 -0.55 8.25 8.04 3kf2B1 ILE 72 HA 0.15 0.05 0.54 -0.75 4.18 4.17 3kf2B1 ILE 72 HB 0.03 -0.02 0.10 -0.04 1.89 1.96 3kf2B1 ILE 72 HG12 0.04 0.01 0.01 -0.04 1.49 1.50 3kf2B1 ILE 72 HG13 0.04 -0.04 -0.08 -0.04 1.21 1.10 3kf2B1 ILE 72 HG23 0.01 0.08 -0.04 -0.04 0.93 0.94 3kf2B1 ILE 72 HD13 0.01 -0.00 0.01 -0.04 0.88 0.86 3kf2B1 GLN 73 H 0.07 0.12 0.12 -0.55 8.47 8.24 3kf2B1 GLN 73 HA -0.28 0.06 0.51 -0.75 4.36 3.90 3kf2B1 GLN 73 HB2 -0.14 -0.07 0.03 -0.04 2.15 1.92 3kf2B1 GLN 73 HB3 -0.36 0.08 0.07 -0.04 2.02 1.77 3kf2B1 GLN 73 HG2 -1.21 -0.05 -0.07 -0.04 2.40 1.03 3kf2B1 GLN 73 HG3 -0.04 0.10 0.02 -0.04 2.39 2.44 3kf2B1 GLN 73 HE21 -0.04 0.22 -0.03 -0.04 6.97 7.08 3kf2B1 GLN 73 HE22 0.06 0.39 -0.31 -0.04 7.69 7.79 3kf2B1 MET 74 H -0.32 0.50 0.46 -0.55 8.47 8.57 3kf2B1 MET 74 HA -0.31 0.12 0.79 -0.75 4.52 4.37 3kf2B1 MET 74 HB2 -0.62 -0.02 -0.07 -0.04 2.15 1.40 3kf2B1 MET 74 HB3 -1.20 -0.02 -0.12 -0.04 2.03 0.65 3kf2B1 MET 74 HG2 -0.26 -0.01 0.02 -0.04 2.63 2.34 3kf2B1 MET 74 HG3 -0.18 0.05 0.01 -0.04 2.56 2.40 3kf2B1 MET 74 HE3 -0.15 -0.00 -0.05 -0.04 2.10 1.86 3kf2B1 TYR 75 H -0.32 0.35 0.22 -0.55 8.29 7.99 3kf2B1 TYR 75 HA -0.04 0.23 0.78 -0.75 4.56 4.79 3kf2B1 TYR 75 HB2 -0.13 -0.12 -0.10 -0.04 3.06 2.67 3kf2B1 TYR 75 HB3 0.14 0.01 -0.14 -0.04 2.98 2.95 3kf2B1 TYR 75 HD2 -0.38 0.01 -0.11 -0.04 7.15 6.63 3kf2B1 TYR 75 HE2 -0.09 0.07 -0.06 -0.04 6.85 6.72 3kf2B1 THR 76 H 0.12 0.33 0.08 -0.55 8.28 8.27 3kf2B1 THR 76 HA 0.05 0.18 0.78 -0.75 4.39 4.64 3kf2B1 THR 76 HB 0.01 -0.02 0.04 -0.04 4.32 4.31 3kf2B1 THR 76 HG23 0.08 -0.02 -0.03 -0.04 1.22 1.21 3kf2B1 ASN 77 H 0.03 0.69 0.12 -0.55 8.53 8.82 3kf2B1 ASN 77 HA -0.05 0.15 0.77 -0.75 4.76 4.87 3kf2B1 ASN 77 HB2 0.04 0.14 -0.18 -0.04 2.88 2.84 3kf2B1 ASN 77 HB3 0.01 -0.04 0.14 -0.04 2.79 2.86 3kf2B1 ASN 77 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.97 3kf2B1 ASN 77 HD22 -0.01 0.08 0.00 -0.04 7.74 7.77 3kf2B1 VAL 78 H -0.23 0.26 0.04 -0.55 8.24 7.76 3kf2B1 VAL 78 HA -0.77 0.06 0.36 -0.75 4.13 3.02 3kf2B1 VAL 78 HB -0.23 -0.00 0.08 -0.04 2.12 1.93 3kf2B1 VAL 78 HG13 -0.35 0.02 -0.05 -0.04 0.97 0.55 3kf2B1 VAL 78 HG23 -0.55 0.03 0.03 -0.04 0.95 0.41 3kf2B1 ASP 79 H -0.12 0.06 -0.25 -0.55 8.40 7.55 3kf2B1 ASP 79 HA -0.08 0.12 0.38 -0.75 4.63 4.30 3kf2B1 ASP 79 HB2 -0.06 -0.02 0.06 -0.04 2.71 2.65 3kf2B1 ASP 79 HB3 -0.05 0.05 -0.00 -0.04 2.70 2.66 3kf2B1 GLN 80 H -0.06 0.08 -0.07 -0.55 8.47 7.88 3kf2B1 GLN 80 HA -0.05 0.13 0.62 -0.75 4.36 4.31 3kf2B1 GLN 80 HB2 -0.05 0.01 -0.06 -0.04 2.15 2.02 3kf2B1 GLN 80 HB3 -0.06 -0.00 0.10 -0.04 2.02 2.01 3kf2B1 GLN 80 HG2 -0.05 -0.14 0.05 -0.04 2.40 2.22 3kf2B1 GLN 80 HG3 -0.05 0.06 0.01 -0.04 2.39 2.37 3kf2B1 GLN 80 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.84 3kf2B1 GLN 80 HE22 -0.05 0.04 -0.05 -0.04 7.69 7.59 3kf2B1 ASP 81 H -0.06 0.19 -0.64 -0.55 8.40 7.34 3kf2B1 ASP 81 HA 0.05 0.02 0.29 -0.75 4.63 4.24 3kf2B1 ASP 81 HB2 0.03 0.09 -0.13 -0.04 2.71 2.66 3kf2B1 ASP 81 HB3 0.04 0.19 0.19 -0.04 2.70 3.07 3kf2B1 LEU 82 H 0.03 0.41 -0.02 -0.55 8.37 8.24 3kf2B1 LEU 82 HA 0.11 0.32 0.99 -0.75 4.35 5.01 3kf2B1 LEU 82 HB2 0.03 -0.10 -0.07 -0.04 1.64 1.47 3kf2B1 LEU 82 HB3 0.21 0.02 -0.25 -0.04 1.64 1.58 3kf2B1 LEU 82 HG -0.06 0.06 -0.28 -0.04 1.64 1.32 3kf2B1 LEU 82 HD13 -0.30 -0.01 -0.22 -0.04 0.93 0.36 3kf2B1 LEU 82 HD23 0.04 0.04 -0.05 -0.04 0.89 0.88 3kf2B1 VAL 83 H 0.14 0.70 0.28 -0.55 8.24 8.80 3kf2B1 VAL 83 HA 0.02 0.15 0.44 -0.75 4.13 3.99 3kf2B1 VAL 83 HB -0.38 0.14 0.14 -0.04 2.12 1.97 3kf2B1 VAL 83 HG13 0.06 0.00 -0.23 -0.04 0.97 0.77 3kf2B1 VAL 83 HG23 -0.60 0.00 -0.30 -0.04 0.95 0.00 3kf2B1 GLY 84 H -0.32 0.56 0.27 -0.55 8.43 8.40 3kf2B1 GLY 84 HA2 -0.48 0.34 0.72 -0.51 4.01 4.08 3kf2B1 GLY 84 HA3 -0.95 -0.03 0.26 -0.51 4.01 2.78 3kf2B1 TRP 85 H -0.04 0.65 0.26 -0.55 7.97 8.30 3kf2B1 TRP 85 HA -0.17 0.07 0.96 -0.75 4.62 4.73 3kf2B1 TRP 85 HB2 -0.10 -0.00 -0.05 -0.04 3.23 3.04 3kf2B1 TRP 85 HB3 -0.09 0.13 0.01 -0.04 3.23 3.23 3kf2B1 TRP 85 HD1 -0.06 0.12 -0.49 -0.04 7.22 6.75 3kf2B1 TRP 85 HE1 -0.02 0.18 -0.02 -0.04 10.20 10.30 3kf2B1 TRP 85 HE3 -0.03 0.12 -0.14 -0.04 7.59 7.49 3kf2B1 TRP 85 HZ2 0.02 0.14 -0.28 -0.04 7.44 7.29 3kf2B1 TRP 85 HZ3 0.06 -0.04 -0.25 -0.04 7.13 6.86 3kf2B1 TRP 85 HH2 0.11 -0.07 -0.20 -0.04 7.19 6.99 3kf2B1 PRO 86 HA -0.02 0.08 0.59 -0.51 4.44 4.58 3kf2B1 PRO 86 HB2 0.00 0.04 -0.05 -0.04 2.28 2.23 3kf2B1 PRO 86 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 3kf2B1 PRO 86 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 3kf2B1 PRO 86 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 3kf2B1 PRO 86 HD2 0.14 0.10 0.14 -0.04 3.68 4.03 3kf2B1 PRO 86 HD3 0.05 0.16 0.20 -0.04 3.65 4.02 3kf2B1 ALA 87 H 0.00 0.55 0.29 -0.55 8.40 8.69 3kf2B1 ALA 87 HA 0.02 0.03 0.30 -0.75 4.34 3.94 3kf2B1 ALA 87 HB3 0.02 -0.03 -0.29 -0.04 1.41 1.07 3kf2B1 PRO 88 HA -0.04 0.03 0.34 -0.51 4.44 4.26 3kf2B1 PRO 88 HB2 -0.04 -0.01 -0.13 -0.04 2.28 2.06 3kf2B1 PRO 88 HB3 -0.07 0.06 0.07 -0.04 2.02 2.03 3kf2B1 PRO 88 HG2 -0.07 0.01 -0.02 -0.04 2.03 1.91 3kf2B1 PRO 88 HG3 -0.10 0.10 0.03 -0.04 2.03 2.01 3kf2B1 PRO 88 HD2 -0.01 0.04 0.05 -0.04 3.68 3.71 3kf2B1 PRO 88 HD3 -0.00 0.14 0.14 -0.04 3.65 3.88 3kf2B1 GLN 89 H -0.03 0.09 0.16 -0.55 8.47 8.14 3kf2B1 GLN 89 HA -0.01 0.05 0.57 -0.75 4.36 4.21 3kf2B1 GLN 89 HB2 -0.02 0.00 0.16 -0.04 2.15 2.24 3kf2B1 GLN 89 HB3 -0.01 -0.00 0.06 -0.04 2.02 2.02 3kf2B1 GLN 89 HG2 -0.02 0.00 0.12 -0.04 2.40 2.46 3kf2B1 GLN 89 HG3 -0.02 -0.01 0.06 -0.04 2.39 2.39 3kf2B1 GLN 89 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 3kf2B1 GLN 89 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 3kf2B1 GLY 90 H -0.01 0.14 0.16 -0.55 8.43 8.18 3kf2B1 GLY 90 HA2 -0.01 -0.08 0.39 -0.51 4.01 3.80 3kf2B1 GLY 90 HA3 -0.01 0.25 0.79 -0.51 4.01 4.53 3kf2B1 SER 91 H -0.01 0.35 -0.44 -0.55 8.46 7.81 3kf2B1 SER 91 HA -0.01 0.03 0.22 -0.75 4.49 3.97 3kf2B1 SER 91 HB2 0.00 0.14 -0.00 -0.04 3.95 4.05 3kf2B1 SER 91 HB3 -0.01 -0.04 -0.13 -0.04 3.93 3.71 3kf2B1 ARG 92 H -0.00 0.58 0.08 -0.55 8.46 8.57 3kf2B1 ARG 92 HA 0.01 0.10 0.72 -0.75 4.34 4.41 3kf2B1 ARG 92 HB2 -0.01 -0.11 -0.05 -0.04 1.90 1.68 3kf2B1 ARG 92 HB3 -0.01 0.04 -0.14 -0.04 1.80 1.65 3kf2B1 ARG 92 HG2 0.00 0.09 -0.00 -0.04 1.67 1.72 3kf2B1 ARG 92 HG3 -0.01 -0.05 -0.04 -0.04 1.67 1.54 3kf2B1 ARG 92 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 3kf2B1 ARG 92 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.15 3kf2B1 SER 93 H 0.02 0.12 0.07 -0.55 8.46 8.12 3kf2B1 SER 93 HA 0.04 0.27 0.76 -0.75 4.49 4.80 3kf2B1 SER 93 HB2 0.04 0.01 0.07 -0.04 3.95 4.02 3kf2B1 SER 93 HB3 0.06 0.08 0.00 -0.04 3.93 4.04 3kf2B1 LEU 94 H 0.04 0.71 0.40 -0.55 8.37 8.97 3kf2B1 LEU 94 HA -0.04 0.14 0.83 -0.75 4.35 4.53 3kf2B1 LEU 94 HB2 0.04 -0.02 0.12 -0.04 1.64 1.75 3kf2B1 LEU 94 HB3 -0.01 -0.03 0.18 -0.04 1.64 1.74 3kf2B1 LEU 94 HG 0.01 0.05 0.14 -0.04 1.64 1.80 3kf2B1 LEU 94 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 3kf2B1 LEU 94 HD23 -0.05 0.04 0.06 -0.04 0.89 0.91 3kf2B1 THR 95 H -0.04 0.24 0.24 -0.55 8.28 8.17 3kf2B1 THR 95 HA 0.08 0.14 0.88 -0.75 4.39 4.73 3kf2B1 THR 95 HB 0.13 0.06 0.10 -0.04 4.32 4.57 3kf2B1 THR 95 HG23 0.06 0.01 -0.09 -0.04 1.22 1.16 3kf2B1 PRO 96 HA 0.05 0.15 0.53 -0.51 4.44 4.66 3kf2B1 PRO 96 HB2 0.03 0.05 -0.06 -0.04 2.28 2.26 3kf2B1 PRO 96 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 3kf2B1 PRO 96 HG2 0.03 0.05 0.05 -0.04 2.03 2.12 3kf2B1 PRO 96 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 3kf2B1 PRO 96 HD2 0.07 0.11 0.19 -0.04 3.68 4.01 3kf2B1 PRO 96 HD3 0.07 0.11 0.20 -0.04 3.65 4.00 3kf2B1 CYS 97 H 0.04 0.70 0.23 -0.55 8.50 8.92 3kf2B1 CYS 97 HA 0.02 -0.06 0.54 -0.75 4.58 4.33 3kf2B1 CYS 97 HB2 0.05 -0.02 -0.29 -0.04 2.97 2.67 3kf2B1 CYS 97 HB3 0.02 0.05 0.03 -0.04 2.97 3.03 3kf2B1 THR 98 H -0.10 -0.07 0.22 -0.55 8.28 7.78 3kf2B1 THR 98 HA -0.02 0.25 0.94 -0.75 4.39 4.80 3kf2B1 THR 98 HB -0.03 -0.01 0.07 -0.04 4.32 4.30 3kf2B1 THR 98 HG23 -0.02 0.04 -0.14 -0.04 1.22 1.06 3kf2B1 CYS 99 H -0.07 -0.11 0.16 -0.55 8.50 7.92 3kf2B1 CYS 99 HA -0.03 0.13 0.59 -0.75 4.58 4.53 3kf2B1 CYS 99 HB2 -0.02 0.04 0.18 -0.04 2.97 3.14 3kf2B1 CYS 99 HB3 -0.05 0.03 0.17 -0.04 2.97 3.09 3kf2B1 GLY 100 H -0.00 0.10 0.08 -0.55 8.43 8.06 3kf2B1 GLY 100 HA2 -0.00 0.33 0.85 -0.51 4.01 4.68 3kf2B1 GLY 100 HA3 -0.00 0.00 0.30 -0.51 4.01 3.81 3kf2B1 SER 101 H 0.00 -0.01 -0.29 -0.55 8.46 7.62 3kf2B1 SER 101 HA 0.01 0.01 0.03 -0.75 4.49 3.79 3kf2B1 SER 101 HB2 0.02 -0.01 0.13 -0.04 3.95 4.04 3kf2B1 SER 101 HB3 0.02 0.01 0.09 -0.04 3.93 4.01 3kf2B1 SER 102 H -0.00 0.06 0.17 -0.55 8.46 8.15 3kf2B1 SER 102 HA -0.01 0.26 0.91 -0.75 4.49 4.90 3kf2B1 SER 102 HB2 0.01 0.01 0.26 -0.04 3.95 4.18 3kf2B1 SER 102 HB3 0.01 0.10 -0.00 -0.04 3.93 3.99 3kf2B1 ASP 103 H -0.02 -0.01 0.09 -0.55 8.40 7.91 3kf2B1 ASP 103 HA -0.14 0.21 1.01 -0.75 4.63 4.95 3kf2B1 ASP 103 HB2 0.02 -0.06 0.22 -0.04 2.71 2.85 3kf2B1 ASP 103 HB3 -0.10 0.09 0.07 -0.04 2.70 2.71 3kf2B1 LEU 104 H -0.31 0.80 0.34 -0.55 8.37 8.66 3kf2B1 LEU 104 HA -0.19 0.37 0.81 -0.75 4.35 4.59 3kf2B1 LEU 104 HB2 -0.22 -0.02 -0.12 -0.04 1.64 1.23 3kf2B1 LEU 104 HB3 -0.21 -0.08 -0.13 -0.04 1.64 1.17 3kf2B1 LEU 104 HG -0.13 0.03 -0.32 -0.04 1.64 1.19 3kf2B1 LEU 104 HD13 -0.27 -0.02 -0.25 -0.04 0.93 0.35 3kf2B1 LEU 104 HD23 -0.09 0.03 -0.46 -0.04 0.89 0.32 3kf2B1 TYR 105 H -0.03 0.38 0.22 -0.55 8.29 8.31 3kf2B1 TYR 105 HA -0.03 0.21 0.78 -0.75 4.56 4.77 3kf2B1 TYR 105 HB2 -0.03 -0.02 -0.01 -0.04 3.06 2.96 3kf2B1 TYR 105 HB3 -0.02 0.02 -0.16 -0.04 2.98 2.78 3kf2B1 TYR 105 HD2 -0.01 0.05 -0.32 -0.04 7.15 6.82 3kf2B1 TYR 105 HE2 -0.00 -0.03 -0.13 -0.04 6.85 6.65 3kf2B1 LEU 106 H -0.00 0.68 0.19 -0.55 8.37 8.69 3kf2B1 LEU 106 HA -0.04 0.26 0.82 -0.75 4.35 4.64 3kf2B1 LEU 106 HB2 -0.11 -0.07 -0.10 -0.04 1.64 1.32 3kf2B1 LEU 106 HB3 -0.08 0.03 0.04 -0.04 1.64 1.59 3kf2B1 LEU 106 HG -0.18 0.02 -0.48 -0.04 1.64 0.96 3kf2B1 LEU 106 HD13 -0.15 0.03 -0.22 -0.04 0.93 0.56 3kf2B1 LEU 106 HD23 -0.49 -0.02 -0.21 -0.04 0.89 0.13 3kf2B1 VAL 107 H -0.02 0.55 0.22 -0.55 8.24 8.44 3kf2B1 VAL 107 HA -0.01 0.30 0.96 -0.75 4.13 4.62 3kf2B1 VAL 107 HB -0.01 -0.01 0.16 -0.04 2.12 2.22 3kf2B1 VAL 107 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.76 3kf2B1 VAL 107 HG23 0.00 0.01 -0.17 -0.04 0.95 0.75 3kf2B1 THR 108 H -0.05 0.53 0.18 -0.55 8.28 8.39 3kf2B1 THR 108 HA -0.10 0.15 0.56 -0.75 4.39 4.24 3kf2B1 THR 108 HB -0.20 0.08 0.13 -0.04 4.32 4.28 3kf2B1 THR 108 HG23 -0.11 0.05 -0.11 -0.04 1.22 1.01 3kf2B1 ARG 109 H -0.20 0.21 0.03 -0.55 8.46 7.96 3kf2B1 ARG 109 HA -0.11 0.14 0.37 -0.75 4.34 3.99 3kf2B1 ARG 109 HB2 -0.16 -0.02 0.01 -0.04 1.90 1.69 3kf2B1 ARG 109 HB3 -0.10 0.16 -0.04 -0.04 1.80 1.78 3kf2B1 ARG 109 HG2 -0.17 0.03 -0.29 -0.04 1.67 1.20 3kf2B1 ARG 109 HG3 -0.66 -0.13 -0.07 -0.04 1.67 0.76 3kf2B1 ARG 109 HD2 -0.20 0.12 -0.06 -0.04 3.22 3.04 3kf2B1 ARG 109 HD3 -0.36 -0.07 -0.18 -0.04 3.22 2.57 3kf2B1 HIS 110 H -0.40 0.06 -0.33 -0.55 8.41 7.20 3kf2B1 HIS 110 HA -0.04 0.20 0.73 -0.75 4.63 4.76 3kf2B1 HIS 110 HB2 -0.17 -0.04 -0.04 -0.04 3.26 2.97 3kf2B1 HIS 110 HB3 -0.07 0.02 0.10 -0.04 3.20 3.21 3kf2B1 HIS 110 HD2 -0.38 0.07 0.01 -0.04 6.97 6.62 3kf2B1 HIS 110 HE1 -0.02 -0.01 -0.07 -0.04 7.75 7.60 3kf2B1 ALA 111 H -0.06 0.48 -0.53 -0.55 8.40 7.75 3kf2B1 ALA 111 HA -0.02 0.12 0.12 -0.75 4.34 3.81 3kf2B1 ALA 111 HB3 0.01 0.03 -0.37 -0.04 1.41 1.05 3kf2B1 ASP 112 H -0.03 -0.08 -0.33 -0.55 8.40 7.42 3kf2B1 ASP 112 HA 0.05 0.20 0.79 -0.75 4.63 4.91 3kf2B1 ASP 112 HB2 -0.01 -0.08 -0.04 -0.04 2.71 2.54 3kf2B1 ASP 112 HB3 0.15 0.06 0.01 -0.04 2.70 2.88 3kf2B1 VAL 113 H 0.06 0.21 0.10 -0.55 8.24 8.06 3kf2B1 VAL 113 HA 0.04 0.42 1.02 -0.75 4.13 4.87 3kf2B1 VAL 113 HB 0.04 0.03 -0.15 -0.04 2.12 2.00 3kf2B1 VAL 113 HG13 0.00 0.01 -0.28 -0.04 0.97 0.66 3kf2B1 VAL 113 HG23 0.06 -0.02 -0.20 -0.04 0.95 0.74 3kf2B1 ILE 114 H 0.06 0.66 0.21 -0.55 8.25 8.63 3kf2B1 ILE 114 HA 0.09 0.27 1.08 -0.75 4.18 4.86 3kf2B1 ILE 114 HB 0.05 0.07 0.03 -0.04 1.89 1.99 3kf2B1 ILE 114 HG12 -0.01 -0.06 0.02 -0.04 1.49 1.40 3kf2B1 ILE 114 HG13 -0.01 0.05 -0.25 -0.04 1.21 0.96 3kf2B1 ILE 114 HG23 0.21 0.01 -0.30 -0.04 0.93 0.81 3kf2B1 ILE 114 HD13 0.05 -0.01 -0.16 -0.04 0.88 0.71 3kf2B1 PRO 115 HA -0.22 0.26 0.61 -0.51 4.44 4.57 3kf2B1 PRO 115 HB2 -0.05 -0.02 0.04 -0.04 2.28 2.21 3kf2B1 PRO 115 HB3 0.10 0.05 0.12 -0.04 2.02 2.25 3kf2B1 PRO 115 HG2 0.01 -0.11 0.17 -0.04 2.03 2.05 3kf2B1 PRO 115 HG3 0.05 0.07 0.10 -0.04 2.03 2.21 3kf2B1 PRO 115 HD2 0.05 0.11 0.28 -0.04 3.68 4.07 3kf2B1 PRO 115 HD3 0.12 0.20 0.17 -0.04 3.65 4.10 3kf2B1 VAL 116 H -0.32 0.80 0.31 -0.55 8.24 8.48 3kf2B1 VAL 116 HA -0.08 0.19 0.56 -0.75 4.13 4.05 3kf2B1 VAL 116 HB -0.04 0.02 -0.35 -0.04 2.12 1.72 3kf2B1 VAL 116 HG13 -0.08 0.02 -0.41 -0.04 0.97 0.45 3kf2B1 VAL 116 HG23 -0.08 -0.03 -0.41 -0.04 0.95 0.39 3kf2B1 ARG 117 H -0.04 0.61 0.25 -0.55 8.46 8.73 3kf2B1 ARG 117 HA -0.07 0.20 1.01 -0.75 4.34 4.72 3kf2B1 ARG 117 HB2 -0.03 0.03 0.15 -0.04 1.90 2.02 3kf2B1 ARG 117 HB3 -0.01 -0.01 0.02 -0.04 1.80 1.75 3kf2B1 ARG 117 HG2 -0.04 -0.03 0.06 -0.04 1.67 1.62 3kf2B1 ARG 117 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.62 3kf2B1 ARG 117 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 3kf2B1 ARG 117 HD3 -0.01 0.18 0.03 -0.04 3.22 3.38 3kf2B1 ARG 118 H -0.03 0.77 0.38 -0.55 8.46 9.03 3kf2B1 ARG 118 HA 0.09 0.06 0.64 -0.75 4.34 4.38 3kf2B1 ARG 118 HB2 0.01 0.01 0.16 -0.04 1.90 2.04 3kf2B1 ARG 118 HB3 0.03 -0.06 0.23 -0.04 1.80 1.96 3kf2B1 ARG 118 HG2 0.11 -0.10 0.03 -0.04 1.67 1.67 3kf2B1 ARG 118 HG3 0.26 0.03 0.05 -0.04 1.67 1.97 3kf2B1 ARG 118 HD2 0.08 0.02 -0.01 -0.04 3.22 3.27 3kf2B1 ARG 118 HD3 0.07 -0.03 -0.02 -0.04 3.22 3.19 3kf2B1 ARG 119 H 0.09 0.70 0.40 -0.55 8.46 9.10 3kf2B1 ARG 119 HA 0.02 0.19 0.94 -0.75 4.34 4.74 3kf2B1 ARG 119 HB2 0.03 -0.04 -0.07 -0.04 1.90 1.78 3kf2B1 ARG 119 HB3 0.01 -0.03 0.18 -0.04 1.80 1.92 3kf2B1 ARG 119 HG2 0.03 0.06 -0.12 -0.04 1.67 1.60 3kf2B1 ARG 119 HG3 0.02 -0.03 -0.06 -0.04 1.67 1.55 3kf2B1 ARG 119 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.15 3kf2B1 ARG 119 HD3 0.01 0.19 -0.21 -0.04 3.22 3.17 3kf2B1 GLY 120 H 0.04 0.20 -0.06 -0.55 8.43 8.06 3kf2B1 GLY 120 HA2 -0.00 0.05 0.42 -0.51 4.01 3.97 3kf2B1 GLY 120 HA3 -0.02 0.15 0.55 -0.51 4.01 4.18 3kf2B1 ASP 121 H -0.05 0.17 0.15 -0.55 8.40 8.12 3kf2B1 ASP 121 HA 0.01 0.23 0.39 -0.75 4.63 4.51 3kf2B1 ASP 121 HB2 -0.03 0.02 0.19 -0.04 2.71 2.85 3kf2B1 ASP 121 HB3 -0.01 0.02 0.08 -0.04 2.70 2.74 3kf2B1 SER 122 H -0.21 -0.03 -0.35 -0.55 8.46 7.32 3kf2B1 SER 122 HA -1.17 0.24 0.83 -0.75 4.49 3.64 3kf2B1 SER 122 HB2 -0.22 -0.09 -0.01 -0.04 3.95 3.59 3kf2B1 SER 122 HB3 -0.30 -0.02 0.19 -0.04 3.93 3.77 3kf2B1 ARG 123 H -0.16 0.21 -0.08 -0.55 8.46 7.87 3kf2B1 ARG 123 HA 0.04 0.36 1.01 -0.75 4.34 5.00 3kf2B1 ARG 123 HB2 -0.04 0.02 -0.12 -0.04 1.90 1.72 3kf2B1 ARG 123 HB3 -0.02 -0.04 -0.08 -0.04 1.80 1.61 3kf2B1 ARG 123 HG2 0.04 -0.03 -0.25 -0.04 1.67 1.39 3kf2B1 ARG 123 HG3 0.06 0.08 0.08 -0.04 1.67 1.85 3kf2B1 ARG 123 HD2 0.00 0.01 -0.08 -0.04 3.22 3.12 3kf2B1 ARG 123 HD3 0.02 -0.02 -0.09 -0.04 3.22 3.09 3kf2B1 GLY 124 H 0.18 0.56 0.35 -0.55 8.43 8.97 3kf2B1 GLY 124 HA2 0.10 0.16 0.73 -0.51 4.01 4.48 3kf2B1 GLY 124 HA3 0.13 -0.01 0.20 -0.51 4.01 3.83 3kf2B1 SER 125 H 0.02 0.54 0.28 -0.55 8.46 8.76 3kf2B1 SER 125 HA 0.03 0.10 1.29 -0.75 4.49 5.16 3kf2B1 SER 125 HB2 0.01 0.22 0.06 -0.04 3.95 4.21 3kf2B1 SER 125 HB3 0.02 -0.06 0.04 -0.04 3.93 3.89 3kf2B1 LEU 126 H 0.01 0.47 0.13 -0.55 8.37 8.44 3kf2B1 LEU 126 HA -0.02 0.16 0.59 -0.75 4.35 4.33 3kf2B1 LEU 126 HB2 -0.00 0.06 -0.06 -0.04 1.64 1.60 3kf2B1 LEU 126 HB3 -0.01 0.03 -0.27 -0.04 1.64 1.35 3kf2B1 LEU 126 HG 0.02 -0.08 -0.47 -0.04 1.64 1.06 3kf2B1 LEU 126 HD13 -0.00 0.01 -0.13 -0.04 0.93 0.77 3kf2B1 LEU 126 HD23 -0.01 -0.01 -0.28 -0.04 0.89 0.54 3kf2B1 LEU 127 H -0.03 0.35 0.15 -0.55 8.37 8.30 3kf2B1 LEU 127 HA -0.01 0.05 0.50 -0.75 4.35 4.13 3kf2B1 LEU 127 HB2 -0.01 0.01 0.07 -0.04 1.64 1.67 3kf2B1 LEU 127 HB3 -0.01 -0.01 0.07 -0.04 1.64 1.65 3kf2B1 LEU 127 HG -0.04 -0.01 -0.12 -0.04 1.64 1.43 3kf2B1 LEU 127 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.86 3kf2B1 LEU 127 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 3kf2B1 SER 128 H -0.02 0.09 -0.20 -0.55 8.46 7.79 3kf2B1 SER 128 HA -0.02 0.23 0.78 -0.75 4.49 4.73 3kf2B1 SER 128 HB2 -0.03 0.04 0.02 -0.04 3.95 3.94 3kf2B1 SER 128 HB3 -0.01 0.03 -0.06 -0.04 3.93 3.84 3kf2B1 PRO 129 HA -0.02 0.05 0.36 -0.51 4.44 4.32 3kf2B1 PRO 129 HB2 -0.02 -0.07 -0.05 -0.04 2.28 2.11 3kf2B1 PRO 129 HB3 -0.01 0.14 0.01 -0.04 2.02 2.12 3kf2B1 PRO 129 HG2 -0.01 -0.02 0.04 -0.04 2.03 2.00 3kf2B1 PRO 129 HG3 -0.00 0.10 0.10 -0.04 2.03 2.18 3kf2B1 PRO 129 HD2 -0.02 0.06 0.13 -0.04 3.68 3.81 3kf2B1 PRO 129 HD3 -0.01 0.32 -0.14 -0.04 3.65 3.77 3kf2B1 ARG 130 H -0.02 0.28 0.25 -0.55 8.46 8.41 3kf2B1 ARG 130 HA -0.12 0.21 0.87 -0.75 4.34 4.55 3kf2B1 ARG 130 HB2 -0.06 -0.04 -0.07 -0.04 1.90 1.69 3kf2B1 ARG 130 HB3 -0.41 0.00 0.11 -0.04 1.80 1.46 3kf2B1 ARG 130 HG2 -0.09 -0.05 -0.14 -0.04 1.67 1.35 3kf2B1 ARG 130 HG3 -0.16 -0.05 -0.09 -0.04 1.67 1.33 3kf2B1 ARG 130 HD2 -0.22 0.19 -0.20 -0.04 3.22 2.95 3kf2B1 ARG 130 HD3 -0.18 0.03 -0.05 -0.04 3.22 2.97 3kf2B1 PRO 131 HA 0.03 0.22 0.76 -0.51 4.44 4.94 3kf2B1 PRO 131 HB2 0.06 -0.14 0.04 -0.04 2.28 2.20 3kf2B1 PRO 131 HB3 0.02 0.11 0.17 -0.04 2.02 2.28 3kf2B1 PRO 131 HG2 0.04 -0.03 0.11 -0.04 2.03 2.11 3kf2B1 PRO 131 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 3kf2B1 PRO 131 HD2 -0.13 0.14 0.27 -0.04 3.68 3.91 3kf2B1 PRO 131 HD3 -0.05 0.19 0.16 -0.04 3.65 3.91 3kf2B1 ILE 132 H 0.06 0.68 0.32 -0.55 8.25 8.75 3kf2B1 ILE 132 HA 0.10 0.06 0.29 -0.75 4.18 3.88 3kf2B1 ILE 132 HB 0.07 -0.04 -0.05 -0.04 1.89 1.83 3kf2B1 ILE 132 HG12 0.07 0.02 -0.05 -0.04 1.49 1.50 3kf2B1 ILE 132 HG13 0.09 0.01 -0.12 -0.04 1.21 1.15 3kf2B1 ILE 132 HG23 0.06 0.05 0.06 -0.04 0.93 1.06 3kf2B1 ILE 132 HD13 0.14 -0.02 0.03 -0.04 0.88 0.99 3kf2B1 SER 133 H 0.09 0.12 -0.25 -0.55 8.46 7.88 3kf2B1 SER 133 HA 0.11 0.02 0.37 -0.75 4.49 4.23 3kf2B1 SER 133 HB2 0.08 0.06 0.08 -0.04 3.95 4.13 3kf2B1 SER 133 HB3 0.07 -0.02 0.09 -0.04 3.93 4.04 3kf2B1 TYR 134 H 0.23 0.48 -0.38 -0.55 8.29 8.07 3kf2B1 TYR 134 HA 0.11 0.08 0.52 -0.75 4.56 4.51 3kf2B1 TYR 134 HB2 0.04 -0.03 0.08 -0.04 3.06 3.10 3kf2B1 TYR 134 HB3 0.04 0.07 -0.07 -0.04 2.98 2.97 3kf2B1 TYR 134 HD2 0.02 -0.01 -0.09 -0.04 7.15 7.03 3kf2B1 TYR 134 HE2 0.01 0.01 -0.07 -0.04 6.85 6.76 3kf2B1 LEU 135 H 0.17 0.45 -0.23 -0.55 8.37 8.20 3kf2B1 LEU 135 HA 0.02 0.13 0.69 -0.75 4.35 4.44 3kf2B1 LEU 135 HB2 0.15 0.12 0.08 -0.04 1.64 1.95 3kf2B1 LEU 135 HB3 0.22 -0.11 -0.06 -0.04 1.64 1.66 3kf2B1 LEU 135 HG -0.30 -0.03 -0.11 -0.04 1.64 1.16 3kf2B1 LEU 135 HD13 0.12 0.04 -0.28 -0.04 0.93 0.77 3kf2B1 LEU 135 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.79 3kf2B1 LYS 136 H 0.13 0.15 0.00 -0.55 8.42 8.15 3kf2B1 LYS 136 HA 0.14 -0.08 0.50 -0.75 4.32 4.11 3kf2B1 LYS 136 HB2 0.11 0.12 0.16 -0.04 1.87 2.21 3kf2B1 LYS 136 HB3 0.09 0.06 -0.04 -0.04 1.79 1.86 3kf2B1 LYS 136 HG2 0.08 0.01 0.04 -0.04 1.46 1.54 3kf2B1 LYS 136 HG3 0.09 0.01 0.08 -0.04 1.46 1.59 3kf2B1 LYS 136 HD2 0.12 -0.03 0.00 -0.04 1.69 1.74 3kf2B1 LYS 136 HD3 0.09 -0.06 -0.12 -0.04 1.68 1.54 3kf2B1 LYS 136 HE2 0.08 0.02 0.02 -0.04 2.99 3.06 3kf2B1 LYS 136 HE3 0.08 -0.04 -0.03 -0.04 2.99 2.95 3kf2B1 GLY 137 H 0.14 0.07 0.26 -0.55 8.43 8.35 3kf2B1 GLY 137 HA2 0.15 0.27 0.53 -0.51 4.01 4.45 3kf2B1 GLY 137 HA3 0.06 0.12 0.51 -0.51 4.01 4.19 3kf2B1 SER 138 H 0.20 0.43 -0.09 -0.55 8.46 8.46 3kf2B1 SER 138 HA 0.10 0.22 0.78 -0.75 4.49 4.83 3kf2B1 SER 138 HB2 0.13 0.13 0.07 -0.04 3.95 4.25 3kf2B1 SER 138 HB3 0.04 0.02 0.10 -0.04 3.93 4.04 3kf2B1 SER 139 H 0.26 -0.01 -0.10 -0.55 8.46 8.07 3kf2B1 SER 139 HA 0.09 0.07 0.37 -0.75 4.49 4.26 3kf2B1 SER 139 HB2 0.13 -0.07 0.10 -0.04 3.95 4.07 3kf2B1 SER 139 HB3 -0.05 0.01 -0.06 -0.04 3.93 3.79 3kf2B1 GLY 140 H 0.13 0.65 0.32 -0.55 8.43 8.98 3kf2B1 GLY 140 HA2 0.14 -0.05 0.37 -0.51 4.01 3.96 3kf2B1 GLY 140 HA3 0.20 0.35 0.86 -0.51 4.01 4.92 3kf2B1 GLY 141 H 0.23 0.33 0.00 -0.55 8.43 8.44 3kf2B1 GLY 141 HA2 0.10 0.09 0.45 -0.51 4.01 4.13 3kf2B1 GLY 141 HA3 0.11 0.19 0.33 -0.51 4.01 4.12 3kf2B1 PRO 142 HA 0.04 0.23 0.66 -0.51 4.44 4.86 3kf2B1 PRO 142 HB2 0.01 0.02 -0.15 -0.04 2.28 2.12 3kf2B1 PRO 142 HB3 0.03 0.03 0.03 -0.04 2.02 2.07 3kf2B1 PRO 142 HG2 0.01 -0.00 0.08 -0.04 2.03 2.07 3kf2B1 PRO 142 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 3kf2B1 PRO 142 HD2 0.02 0.21 0.24 -0.04 3.68 4.11 3kf2B1 PRO 142 HD3 0.04 0.13 0.20 -0.04 3.65 3.98 3kf2B1 LEU 143 H -0.04 0.77 0.31 -0.55 8.37 8.87 3kf2B1 LEU 143 HA -0.07 0.25 0.74 -0.75 4.35 4.52 3kf2B1 LEU 143 HB2 -0.31 -0.08 -0.07 -0.04 1.64 1.14 3kf2B1 LEU 143 HB3 -0.29 -0.01 -0.20 -0.04 1.64 1.10 3kf2B1 LEU 143 HG -0.13 0.05 -0.19 -0.04 1.64 1.33 3kf2B1 LEU 143 HD13 -0.01 -0.01 -0.44 -0.04 0.93 0.42 3kf2B1 LEU 143 HD23 -0.47 -0.01 -0.31 -0.04 0.89 0.06 3kf2B1 LEU 144 H 0.02 0.71 0.23 -0.55 8.37 8.77 3kf2B1 LEU 144 HA 0.03 0.24 0.89 -0.75 4.35 4.74 3kf2B1 LEU 144 HB2 0.09 0.12 0.09 -0.04 1.64 1.89 3kf2B1 LEU 144 HB3 0.08 0.10 -0.06 -0.04 1.64 1.73 3kf2B1 LEU 144 HG 0.01 0.03 -0.19 -0.04 1.64 1.45 3kf2B1 LEU 144 HD13 0.01 -0.02 -0.37 -0.04 0.93 0.51 3kf2B1 LEU 144 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 3kf2B1 CYS 145 H 0.07 0.51 0.24 -0.55 8.50 8.77 3kf2B1 CYS 145 HA 0.09 0.32 0.75 -0.75 4.58 4.99 3kf2B1 CYS 145 HB2 0.05 -0.00 0.12 -0.04 2.97 3.09 3kf2B1 CYS 145 HB3 0.05 0.06 0.03 -0.04 2.97 3.06 3kf2B1 PRO 146 HA 0.06 0.12 0.31 -0.51 4.44 4.43 3kf2B1 PRO 146 HB2 0.06 0.00 0.04 -0.04 2.28 2.34 3kf2B1 PRO 146 HB3 0.08 0.07 0.11 -0.04 2.02 2.24 3kf2B1 PRO 146 HG2 0.09 -0.04 0.13 -0.04 2.03 2.17 3kf2B1 PRO 146 HG3 0.26 0.11 0.12 -0.04 2.03 2.47 3kf2B1 PRO 146 HD2 0.08 -0.04 0.22 -0.04 3.68 3.89 3kf2B1 PRO 146 HD3 0.11 0.41 0.31 -0.04 3.65 4.44 3kf2B1 ALA 147 H 0.09 -0.05 -0.38 -0.55 8.40 7.52 3kf2B1 ALA 147 HA 0.06 0.31 0.69 -0.75 4.34 4.65 3kf2B1 ALA 147 HB3 0.12 -0.02 0.08 -0.04 1.41 1.54 3kf2B1 GLY 148 H 0.07 0.59 -0.34 -0.55 8.43 8.21 3kf2B1 GLY 148 HA2 0.00 0.03 0.26 -0.51 4.01 3.79 3kf2B1 GLY 148 HA3 -0.04 0.12 0.39 -0.51 4.01 3.96 3kf2B1 HIS 149 H 0.23 -0.10 -0.21 -0.55 8.41 7.78 3kf2B1 HIS 149 HA 0.01 0.20 0.83 -0.75 4.63 4.92 3kf2B1 HIS 149 HB2 0.01 -0.23 -0.03 -0.04 3.26 2.97 3kf2B1 HIS 149 HB3 0.01 0.21 -0.32 -0.04 3.20 3.07 3kf2B1 HIS 149 HD2 0.01 -0.14 -0.37 -0.04 6.97 6.42 3kf2B1 HIS 149 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 3kf2B1 ALA 150 H 0.09 0.63 0.19 -0.55 8.40 8.76 3kf2B1 ALA 150 HA 0.02 0.20 0.48 -0.75 4.34 4.28 3kf2B1 ALA 150 HB3 0.02 0.00 -0.07 -0.04 1.41 1.32 3kf2B1 VAL 151 H -0.03 0.75 0.43 -0.55 8.24 8.84 3kf2B1 VAL 151 HA -0.00 0.10 0.87 -0.75 4.13 4.34 3kf2B1 VAL 151 HB -0.15 0.03 -0.13 -0.04 2.12 1.83 3kf2B1 VAL 151 HG13 -0.06 0.00 -0.13 -0.04 0.97 0.75 3kf2B1 VAL 151 HG23 -0.01 0.01 -0.20 -0.04 0.95 0.71 3kf2B1 GLY 152 H -0.08 0.35 0.30 -0.55 8.43 8.47 3kf2B1 GLY 152 HA2 0.03 0.10 0.37 -0.51 4.01 4.01 3kf2B1 GLY 152 HA3 0.12 0.05 0.29 -0.51 4.01 3.97 3kf2B1 LEU 153 H 0.13 0.52 0.20 -0.55 8.37 8.68 3kf2B1 LEU 153 HA 0.10 0.36 0.89 -0.75 4.35 4.94 3kf2B1 LEU 153 HB2 0.03 -0.03 0.07 -0.04 1.64 1.67 3kf2B1 LEU 153 HB3 0.09 0.03 -0.11 -0.04 1.64 1.61 3kf2B1 LEU 153 HG 0.11 0.26 -0.17 -0.04 1.64 1.80 3kf2B1 LEU 153 HD13 0.01 0.00 -0.28 -0.04 0.93 0.63 3kf2B1 LEU 153 HD23 0.06 -0.02 -0.14 -0.04 0.89 0.75 3kf2B1 PHE 154 H 0.26 0.74 0.13 -0.55 8.34 8.91 3kf2B1 PHE 154 HA 0.13 0.03 0.41 -0.75 4.62 4.44 3kf2B1 PHE 154 HB2 0.05 0.05 -0.08 -0.04 3.15 3.13 3kf2B1 PHE 154 HB3 0.07 0.01 0.10 -0.04 3.06 3.19 3kf2B1 PHE 154 HD2 0.09 0.06 -0.47 -0.04 7.28 6.92 3kf2B1 PHE 154 HE2 0.07 0.02 -0.26 -0.04 7.38 7.17 3kf2B1 PHE 154 HZ 0.07 -0.09 -0.19 -0.04 7.32 7.07 3kf2B1 ARG 155 H -0.09 0.59 0.42 -0.55 8.46 8.83 3kf2B1 ARG 155 HA -0.11 0.12 1.01 -0.75 4.34 4.61 3kf2B1 ARG 155 HB2 -0.01 0.01 -0.07 -0.04 1.90 1.80 3kf2B1 ARG 155 HB3 -0.05 0.02 -0.07 -0.04 1.80 1.66 3kf2B1 ARG 155 HG2 -0.05 -0.04 -0.23 -0.04 1.67 1.31 3kf2B1 ARG 155 HG3 0.05 -0.03 0.06 -0.04 1.67 1.71 3kf2B1 ARG 155 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.11 3kf2B1 ARG 155 HD3 -0.01 0.09 -0.08 -0.04 3.22 3.17 3kf2B1 ALA 156 H -0.29 0.43 0.31 -0.55 8.40 8.30 3kf2B1 ALA 156 HA -0.37 0.05 0.56 -0.75 4.34 3.83 3kf2B1 ALA 156 HB3 -0.12 0.05 -0.02 -0.04 1.41 1.28 3kf2B1 ALA 157 H 0.08 0.12 0.13 -0.55 8.40 8.19 3kf2B1 ALA 157 HA 0.30 0.16 0.88 -0.75 4.34 4.93 3kf2B1 ALA 157 HB3 0.22 0.00 0.04 -0.04 1.41 1.63 3kf2B1 VAL 158 H 0.11 0.80 0.22 -0.55 8.24 8.82 3kf2B1 VAL 158 HA 0.04 0.15 0.81 -0.75 4.13 4.37 3kf2B1 VAL 158 HB 0.05 -0.11 0.10 -0.04 2.12 2.12 3kf2B1 VAL 158 HG13 0.02 0.02 -0.08 -0.04 0.97 0.88 3kf2B1 VAL 158 HG23 0.05 0.01 -0.22 -0.04 0.95 0.74 3kf2B1 CYS 159 H 0.03 0.22 0.03 -0.55 8.50 8.23 3kf2B1 CYS 159 HA 0.03 0.23 0.93 -0.75 4.58 5.02 3kf2B1 CYS 159 HB2 0.03 -0.18 -0.31 -0.04 2.97 2.47 3kf2B1 CYS 159 HB3 0.05 -0.03 -0.35 -0.04 2.97 2.59 3kf2B1 THR 160 H 0.02 0.35 0.05 -0.55 8.28 8.15 3kf2B1 THR 160 HA 0.01 0.12 0.75 -0.75 4.39 4.51 3kf2B1 THR 160 HB 0.01 0.07 0.14 -0.04 4.32 4.50 3kf2B1 THR 160 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 3kf2B1 ARG 161 H 0.01 0.19 0.16 -0.55 8.46 8.27 3kf2B1 ARG 161 HA 0.01 0.05 0.36 -0.75 4.34 4.01 3kf2B1 ARG 161 HB2 0.01 0.16 0.14 -0.04 1.90 2.17 3kf2B1 ARG 161 HB3 0.01 0.03 0.19 -0.04 1.80 1.98 3kf2B1 ARG 161 HG2 0.01 -0.04 -0.27 -0.04 1.67 1.33 3kf2B1 ARG 161 HG3 0.01 0.05 -0.03 -0.04 1.67 1.65 3kf2B1 ARG 161 HD2 0.01 0.01 0.08 -0.04 3.22 3.27 3kf2B1 ARG 161 HD3 0.01 -0.03 0.05 -0.04 3.22 3.20 3kf2B1 GLY 162 H 0.02 0.05 -0.21 -0.55 8.43 7.75 3kf2B1 GLY 162 HA2 0.03 -0.03 0.26 -0.51 4.01 3.77 3kf2B1 GLY 162 HA3 0.02 0.14 0.43 -0.51 4.01 4.09 3kf2B1 VAL 163 H 0.02 0.42 -0.47 -0.55 8.24 7.66 3kf2B1 VAL 163 HA 0.02 0.11 1.03 -0.75 4.13 4.54 3kf2B1 VAL 163 HB 0.01 0.10 0.08 -0.04 2.12 2.26 3kf2B1 VAL 163 HG13 0.00 0.01 -0.37 -0.04 0.97 0.56 3kf2B1 VAL 163 HG23 0.01 0.02 -0.14 -0.04 0.95 0.80 3kf2B1 ALA 164 H 0.04 0.53 0.19 -0.55 8.40 8.61 3kf2B1 ALA 164 HA 0.05 0.00 0.50 -0.75 4.34 4.14 3kf2B1 ALA 164 HB3 0.07 0.00 0.04 -0.04 1.41 1.48 3kf2B1 LYS 165 H 0.04 0.42 0.48 -0.55 8.42 8.81 3kf2B1 LYS 165 HA 0.01 0.18 0.92 -0.75 4.32 4.68 3kf2B1 LYS 165 HB2 0.02 0.00 0.04 -0.04 1.87 1.89 3kf2B1 LYS 165 HB3 0.01 0.01 0.12 -0.04 1.79 1.89 3kf2B1 LYS 165 HG2 0.02 0.05 0.17 -0.04 1.46 1.66 3kf2B1 LYS 165 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 3kf2B1 LYS 165 HD2 0.01 0.01 -0.27 -0.04 1.69 1.40 3kf2B1 LYS 165 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 3kf2B1 LYS 165 HE2 0.01 -0.02 0.00 -0.04 2.99 2.93 3kf2B1 LYS 165 HE3 0.00 0.05 0.02 -0.04 2.99 3.02 3kf2B1 ALA 166 H 0.05 0.36 0.38 -0.55 8.40 8.64 3kf2B1 ALA 166 HA 0.05 0.06 0.91 -0.75 4.34 4.60 3kf2B1 ALA 166 HB3 0.05 0.04 0.03 -0.04 1.41 1.48 3kf2B1 VAL 167 H 0.12 0.70 0.38 -0.55 8.24 8.90 3kf2B1 VAL 167 HA 0.25 0.07 1.06 -0.75 4.13 4.76 3kf2B1 VAL 167 HB 0.55 0.06 -0.09 -0.04 2.12 2.60 3kf2B1 VAL 167 HG13 0.08 -0.02 -0.30 -0.04 0.97 0.69 3kf2B1 VAL 167 HG23 0.19 0.01 -0.22 -0.04 0.95 0.89 3kf2B1 ASP 168 H 0.14 0.77 0.37 -0.55 8.40 9.14 3kf2B1 ASP 168 HA 0.03 0.32 1.10 -0.75 4.63 5.33 3kf2B1 ASP 168 HB2 -0.01 -0.08 0.17 -0.04 2.71 2.75 3kf2B1 ASP 168 HB3 -0.05 0.08 0.05 -0.04 2.70 2.74 3kf2B1 PHE 169 H -0.28 0.68 0.22 -0.55 8.34 8.42 3kf2B1 PHE 169 HA 0.03 0.12 0.91 -0.75 4.62 4.93 3kf2B1 PHE 169 HB2 0.06 0.06 -0.26 -0.04 3.15 2.97 3kf2B1 PHE 169 HB3 0.13 -0.07 -0.42 -0.04 3.06 2.65 3kf2B1 PHE 169 HD2 0.03 0.01 -0.60 -0.04 7.28 6.67 3kf2B1 PHE 169 HE2 -0.00 0.03 -0.40 -0.04 7.38 6.97 3kf2B1 PHE 169 HZ -0.01 0.06 -0.25 -0.04 7.32 7.08 3kf2B1 ILE 170 H 0.17 0.59 0.22 -0.55 8.25 8.67 3kf2B1 ILE 170 HA -0.06 0.17 0.86 -0.75 4.18 4.39 3kf2B1 ILE 170 HB 0.00 -0.11 0.15 -0.04 1.89 1.90 3kf2B1 ILE 170 HG12 -0.03 0.18 0.02 -0.04 1.49 1.62 3kf2B1 ILE 170 HG13 0.02 -0.12 -0.06 -0.04 1.21 1.00 3kf2B1 ILE 170 HG23 -0.09 0.02 -0.11 -0.04 0.93 0.71 3kf2B1 ILE 170 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.77 3kf2B1 PRO 171 HA 0.29 0.20 0.59 -0.51 4.44 5.01 3kf2B1 PRO 171 HB2 -0.01 -0.26 0.09 -0.04 2.28 2.06 3kf2B1 PRO 171 HB3 0.07 0.16 0.23 -0.04 2.02 2.44 3kf2B1 PRO 171 HG2 -0.09 -0.08 0.13 -0.04 2.03 1.95 3kf2B1 PRO 171 HG3 -0.19 0.51 0.24 -0.04 2.03 2.55 3kf2B1 PRO 171 HD2 -0.10 0.02 0.29 -0.04 3.68 3.84 3kf2B1 PRO 171 HD3 -0.25 0.43 0.36 -0.04 3.65 4.14 3kf2B1 VAL 172 H 0.05 0.75 0.32 -0.55 8.24 8.81 3kf2B1 VAL 172 HA -0.15 0.06 0.34 -0.75 4.13 3.63 3kf2B1 VAL 172 HB -0.03 0.02 -0.24 -0.04 2.12 1.83 3kf2B1 VAL 172 HG13 -0.01 0.02 0.05 -0.04 0.97 1.00 3kf2B1 VAL 172 HG23 -0.09 -0.01 -0.02 -0.04 0.95 0.79 3kf2B1 GLU 173 H -0.03 0.12 -0.30 -0.55 8.60 7.85 3kf2B1 GLU 173 HA -0.06 0.08 0.49 -0.75 4.29 4.04 3kf2B1 GLU 173 HB2 -0.04 0.00 0.03 -0.04 2.09 2.03 3kf2B1 GLU 173 HB3 -0.04 0.02 0.00 -0.04 1.99 1.93 3kf2B1 GLU 173 HG2 -0.02 0.03 0.03 -0.04 2.34 2.34 3kf2B1 GLU 173 HG3 -0.02 0.04 0.03 -0.04 2.34 2.35 3kf2B1 ASN 174 H -0.09 0.34 -0.16 -0.55 8.53 8.07 3kf2B1 ASN 174 HA -0.09 0.01 0.46 -0.75 4.76 4.38 3kf2B1 ASN 174 HB2 -0.12 0.24 0.02 -0.04 2.88 2.97 3kf2B1 ASN 174 HB3 -0.12 -0.04 -0.01 -0.04 2.79 2.58 3kf2B1 ASN 174 HD21 -0.08 -0.00 0.06 -0.04 7.03 6.96 3kf2B1 ASN 174 HD22 -0.08 0.04 0.06 -0.04 7.74 7.72 3kf2B1 LEU 175 H -0.25 0.32 -0.51 -0.55 8.37 7.38 3kf2B1 LEU 175 HA -0.63 0.04 0.48 -0.75 4.35 3.49 3kf2B1 LEU 175 HB2 -0.43 0.28 0.15 -0.04 1.64 1.61 3kf2B1 LEU 175 HB3 -0.70 0.01 -0.07 -0.04 1.64 0.84 3kf2B1 LEU 175 HG -2.18 -0.01 -0.07 -0.04 1.64 -0.67 3kf2B1 LEU 175 HD13 -0.45 -0.01 -0.20 -0.04 0.93 0.23 3kf2B1 LEU 175 HD23 -1.00 0.00 -0.08 -0.04 0.89 -0.23 3kf2B1 GLU 176 H -0.15 0.32 -0.02 -0.55 8.60 8.20 3kf2B1 GLU 176 HA -0.06 0.06 0.42 -0.75 4.29 3.95 3kf2B1 GLU 176 HB2 -0.06 0.08 0.18 -0.04 2.09 2.25 3kf2B1 GLU 176 HB3 -0.03 -0.01 0.01 -0.04 1.99 1.92 3kf2B1 GLU 176 HG2 -0.04 -0.01 0.02 -0.04 2.34 2.27 3kf2B1 GLU 176 HG3 -0.03 -0.00 0.03 -0.04 2.34 2.30 3kf2B1 THR 177 H -0.09 0.43 -0.25 -0.55 8.28 7.82 3kf2B1 THR 177 HA -0.03 0.04 0.35 -0.75 4.39 4.00 3kf2B1 THR 177 HB -0.07 0.04 0.10 -0.04 4.32 4.35 3kf2B1 THR 177 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 3kf2B1 THR 178 H -0.10 0.48 -0.26 -0.55 8.28 7.85 3kf2B1 THR 178 HA 0.01 -0.02 0.50 -0.75 4.39 4.12 3kf2B1 THR 178 HB -0.07 0.16 0.11 -0.04 4.32 4.49 3kf2B1 THR 178 HG23 0.19 -0.02 -0.24 -0.04 1.22 1.11 3kf2B1 MET 179 H -0.10 0.48 -0.22 -0.55 8.47 8.09 3kf2B1 MET 179 HA -0.35 0.03 0.36 -0.75 4.52 3.81 3kf2B1 MET 179 HB2 -0.08 0.09 0.13 -0.04 2.15 2.25 3kf2B1 MET 179 HB3 -0.07 -0.03 -0.01 -0.04 2.03 1.89 3kf2B1 MET 179 HG2 -1.23 -0.04 -0.06 -0.04 2.63 1.26 3kf2B1 MET 179 HG3 -0.08 0.17 -0.05 -0.04 2.56 2.56 3kf2B1 MET 179 HE3 0.06 -0.02 -0.13 -0.04 2.10 1.97 3kf2B1 ARG 180 H -0.01 0.33 -0.35 -0.55 8.46 7.87 3kf2B1 ARG 180 HA 0.04 0.06 0.49 -0.75 4.34 4.17 3kf2B1 ARG 180 HB2 -0.00 0.10 0.08 -0.04 1.90 2.04 3kf2B1 ARG 180 HB3 0.01 -0.07 0.05 -0.04 1.80 1.75 3kf2B1 ARG 180 HG2 0.01 -0.04 0.01 -0.04 1.67 1.62 3kf2B1 ARG 180 HG3 -0.00 0.11 -0.00 -0.04 1.67 1.74 3kf2B1 ARG 180 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 3kf2B1 ARG 180 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 3kf2B1 SER 181 H 0.05 0.32 -0.49 -0.55 8.46 7.79 3kf2B1 SER 181 HA 0.04 0.18 0.68 -0.75 4.49 4.63 3kf2B1 SER 181 HB2 0.02 -0.07 0.06 -0.04 3.95 3.92 3kf2B1 SER 181 HB3 0.01 -0.00 -0.15 -0.04 3.93 3.75