============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 16 0.840 -3.604 27.130 35.075 -99.200 -91.000 HIS 36 0.900 -10.518 24.689 24.159 -99.200 -91.000 TYR 57 0.840 1.137 32.000 18.049 -99.200 -91.000 HIS 62 0.900 5.079 33.028 28.754 -99.200 -91.000 TRP 71 1.040 7.777 24.688 21.367 -99.200 -91.000 TRP6 71 1.020 5.469 24.531 20.835 -99.200 -91.000 TYR 78 0.840 -0.070 16.327 25.318 -99.200 -91.000 TRP 84 1.040 -0.914 19.483 14.029 -99.200 -91.000 TRP6 84 1.020 -2.179 20.671 12.414 -99.200 -91.000 TYR 88 0.840 0.802 25.843 16.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kx9B1 ILE 11 HA -0.01 -0.01 0.16 -0.75 4.18 3.57 1kx9B1 ILE 11 HB -0.01 0.01 0.02 -0.04 1.89 1.87 1kx9B1 ILE 11 HG12 0.01 0.03 -0.02 -0.04 1.49 1.46 1kx9B1 ILE 11 HG13 0.00 -0.12 0.00 -0.04 1.21 1.05 1kx9B1 ILE 11 HG23 0.02 0.00 0.02 -0.04 0.93 0.93 1kx9B1 ILE 11 HD13 -0.01 0.00 -0.27 -0.04 0.88 0.56 1kx9B1 ASN 12 H -0.04 0.23 0.02 -0.55 8.53 8.19 1kx9B1 ASN 12 HA -0.05 0.16 0.76 -0.75 4.76 4.88 1kx9B1 ASN 12 HB2 -0.05 -0.10 0.14 -0.04 2.88 2.83 1kx9B1 ASN 12 HB3 -0.03 0.07 0.06 -0.04 2.79 2.86 1kx9B1 ASN 12 HD21 0.02 -0.00 0.02 -0.04 7.03 7.03 1kx9B1 ASN 12 HD22 -0.00 0.03 0.03 -0.04 7.74 7.76 1kx9B1 LEU 13 H -0.07 0.41 -0.07 -0.55 8.37 8.10 1kx9B1 LEU 13 HA -0.16 0.06 0.29 -0.75 4.35 3.79 1kx9B1 LEU 13 HB2 -0.07 0.03 0.06 -0.04 1.64 1.62 1kx9B1 LEU 13 HB3 -0.11 0.04 -0.01 -0.04 1.64 1.52 1kx9B1 LEU 13 HG -0.07 0.05 -0.09 -0.04 1.64 1.49 1kx9B1 LEU 13 HD13 -0.06 0.01 0.01 -0.04 0.93 0.85 1kx9B1 LEU 13 HD23 -0.12 -0.00 -0.11 -0.04 0.89 0.62 1kx9B1 ASP 14 H -0.06 0.13 -0.13 -0.55 8.40 7.78 1kx9B1 ASP 14 HA -0.06 0.12 0.34 -0.75 4.63 4.27 1kx9B1 ASP 14 HB2 -0.04 -0.05 0.06 -0.04 2.71 2.64 1kx9B1 ASP 14 HB3 -0.04 0.06 -0.02 -0.04 2.70 2.67 1kx9B1 GLU 15 H -0.07 0.12 -0.26 -0.55 8.60 7.84 1kx9B1 GLU 15 HA -0.05 0.09 0.41 -0.75 4.29 3.99 1kx9B1 GLU 15 HB2 -0.04 -0.02 0.06 -0.04 2.09 2.05 1kx9B1 GLU 15 HB3 -0.06 0.09 0.06 -0.04 1.99 2.04 1kx9B1 GLU 15 HG2 -0.02 -0.01 -0.12 -0.04 2.34 2.14 1kx9B1 GLU 15 HG3 -0.02 0.00 0.04 -0.04 2.34 2.32 1kx9B1 ILE 16 H -0.16 0.36 -0.12 -0.55 8.25 7.78 1kx9B1 ILE 16 HA -0.18 -0.00 0.40 -0.75 4.18 3.65 1kx9B1 ILE 16 HB -0.28 0.03 0.06 -0.04 1.89 1.66 1kx9B1 ILE 16 HG12 -0.33 0.22 -0.05 -0.04 1.49 1.30 1kx9B1 ILE 16 HG13 -0.86 -0.02 -0.10 -0.04 1.21 0.19 1kx9B1 ILE 16 HG23 -0.37 0.00 -0.22 -0.04 0.93 0.30 1kx9B1 ILE 16 HD13 -0.50 -0.02 -0.10 -0.04 0.88 0.21 1kx9B1 LEU 17 H -0.18 0.58 -0.15 -0.55 8.37 8.08 1kx9B1 LEU 17 HA -0.35 0.06 0.38 -0.75 4.35 3.69 1kx9B1 LEU 17 HB2 -0.18 0.06 0.05 -0.04 1.64 1.52 1kx9B1 LEU 17 HB3 -0.53 -0.00 0.01 -0.04 1.64 1.08 1kx9B1 LEU 17 HG -0.22 0.07 0.04 -0.04 1.64 1.49 1kx9B1 LEU 17 HD13 -0.15 -0.02 -0.12 -0.04 0.93 0.60 1kx9B1 LEU 17 HD23 -0.45 -0.02 -0.09 -0.04 0.89 0.29 1kx9B1 ALA 18 H -0.09 0.32 -0.24 -0.55 8.40 7.85 1kx9B1 ALA 18 HA -0.01 0.12 0.56 -0.75 4.34 4.26 1kx9B1 ALA 18 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.41 1kx9B1 ASN 19 H -0.04 0.41 -0.24 -0.55 8.53 8.11 1kx9B1 ASN 19 HA 0.00 0.15 0.94 -0.75 4.76 5.09 1kx9B1 ASN 19 HB2 -0.01 0.08 0.23 -0.04 2.88 3.14 1kx9B1 ASN 19 HB3 0.01 -0.13 0.09 -0.04 2.79 2.71 1kx9B1 ASN 19 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.97 1kx9B1 ASN 19 HD22 0.00 -0.03 0.03 -0.04 7.74 7.70 1kx9B1 LYS 20 H 0.02 0.28 0.11 -0.55 8.42 8.27 1kx9B1 LYS 20 HA 0.03 0.11 0.32 -0.75 4.32 4.03 1kx9B1 LYS 20 HB2 0.03 0.11 0.12 -0.04 1.87 2.09 1kx9B1 LYS 20 HB3 0.02 -0.03 0.10 -0.04 1.79 1.85 1kx9B1 LYS 20 HG2 0.03 0.05 0.00 -0.04 1.46 1.50 1kx9B1 LYS 20 HG3 0.03 -0.04 -0.11 -0.04 1.46 1.30 1kx9B1 LYS 20 HD2 0.05 -0.09 0.07 -0.04 1.69 1.67 1kx9B1 LYS 20 HD3 0.05 0.08 0.01 -0.04 1.68 1.79 1kx9B1 LYS 20 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.94 1kx9B1 LYS 20 HE3 0.06 0.01 -0.02 -0.04 2.99 3.00 1kx9B1 ARG 21 H 0.02 0.09 -0.20 -0.55 8.46 7.82 1kx9B1 ARG 21 HA 0.03 0.08 0.37 -0.75 4.34 4.06 1kx9B1 ARG 21 HB2 0.03 -0.04 0.05 -0.04 1.90 1.89 1kx9B1 ARG 21 HB3 0.03 0.04 -0.00 -0.04 1.80 1.82 1kx9B1 ARG 21 HG2 0.02 0.05 0.04 -0.04 1.67 1.73 1kx9B1 ARG 21 HG3 0.02 -0.05 0.06 -0.04 1.67 1.66 1kx9B1 ARG 21 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 1kx9B1 ARG 21 HD3 0.01 -0.01 0.01 -0.04 3.22 3.20 1kx9B1 LEU 22 H 0.04 0.20 -0.20 -0.55 8.37 7.86 1kx9B1 LEU 22 HA 0.15 0.02 0.50 -0.75 4.35 4.26 1kx9B1 LEU 22 HB2 0.02 0.26 0.19 -0.04 1.64 2.07 1kx9B1 LEU 22 HB3 0.15 -0.08 0.01 -0.04 1.64 1.67 1kx9B1 LEU 22 HG 0.04 -0.05 0.03 -0.04 1.64 1.62 1kx9B1 LEU 22 HD13 0.03 0.03 -0.08 -0.04 0.93 0.87 1kx9B1 LEU 22 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.89 1kx9B1 LEU 23 H 0.03 0.63 0.05 -0.55 8.37 8.53 1kx9B1 LEU 23 HA 0.04 -0.04 0.42 -0.75 4.35 4.01 1kx9B1 LEU 23 HB2 -0.05 0.31 0.08 -0.04 1.64 1.93 1kx9B1 LEU 23 HB3 0.02 -0.01 0.09 -0.04 1.64 1.71 1kx9B1 LEU 23 HG 0.05 -0.06 -0.26 -0.04 1.64 1.33 1kx9B1 LEU 23 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.77 1kx9B1 LEU 23 HD23 0.06 0.01 -0.07 -0.04 0.89 0.86 1kx9B1 VAL 24 H 0.06 0.71 -0.16 -0.55 8.24 8.30 1kx9B1 VAL 24 HA 0.06 0.01 0.39 -0.75 4.13 3.83 1kx9B1 VAL 24 HB 0.04 0.11 0.12 -0.04 2.12 2.34 1kx9B1 VAL 24 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.83 1kx9B1 VAL 24 HG23 0.04 0.03 0.03 -0.04 0.95 1.01 1kx9B1 ALA 25 H 0.07 0.42 -0.18 -0.55 8.40 8.17 1kx9B1 ALA 25 HA -0.01 0.03 0.42 -0.75 4.34 4.02 1kx9B1 ALA 25 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 1kx9B1 TYR 26 H 0.26 0.61 -0.13 -0.55 8.29 8.48 1kx9B1 TYR 26 HA -0.00 -0.04 0.46 -0.75 4.56 4.22 1kx9B1 TYR 26 HB2 -0.01 0.15 0.15 -0.04 3.06 3.31 1kx9B1 TYR 26 HB3 -0.01 -0.05 -0.02 -0.04 2.98 2.86 1kx9B1 TYR 26 HD2 -0.01 0.36 0.05 -0.04 7.15 7.51 1kx9B1 TYR 26 HE2 -0.01 -0.03 -0.16 -0.04 6.85 6.60 1kx9B1 VAL 27 H 0.12 0.70 -0.08 -0.55 8.24 8.43 1kx9B1 VAL 27 HA 0.09 -0.01 0.37 -0.75 4.13 3.82 1kx9B1 VAL 27 HB 0.07 0.10 0.13 -0.04 2.12 2.38 1kx9B1 VAL 27 HG13 0.07 -0.01 -0.17 -0.04 0.97 0.82 1kx9B1 VAL 27 HG23 0.09 0.01 -0.01 -0.04 0.95 1.00 1kx9B1 ASN 28 H 0.03 0.62 -0.24 -0.55 8.53 8.40 1kx9B1 ASN 28 HA 0.03 0.03 0.31 -0.75 4.76 4.37 1kx9B1 ASN 28 HB2 -0.01 0.11 0.09 -0.04 2.88 3.03 1kx9B1 ASN 28 HB3 -0.00 -0.05 -0.26 -0.04 2.79 2.44 1kx9B1 ASN 28 HD21 0.01 -0.06 -0.06 -0.04 7.03 6.88 1kx9B1 ASN 28 HD22 0.00 -0.06 -0.06 -0.04 7.74 7.58 1kx9B1 CYS 29 H -0.02 0.48 -0.30 -0.55 8.50 8.12 1kx9B1 CYS 29 HA -0.02 0.20 0.28 -0.75 4.58 4.27 1kx9B1 CYS 29 HB2 -0.11 0.08 -0.03 -0.04 2.97 2.87 1kx9B1 CYS 29 HB3 -0.09 0.11 0.22 -0.04 2.97 3.17 1kx9B1 VAL 30 H 0.04 0.59 -0.05 -0.55 8.24 8.27 1kx9B1 VAL 30 HA 0.03 -0.01 0.38 -0.75 4.13 3.77 1kx9B1 VAL 30 HB 0.08 0.08 0.10 -0.04 2.12 2.34 1kx9B1 VAL 30 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 1kx9B1 VAL 30 HG23 0.04 0.02 -0.00 -0.04 0.95 0.97 1kx9B1 MET 31 H 0.07 0.58 -0.27 -0.55 8.47 8.31 1kx9B1 MET 31 HA 0.14 0.07 0.48 -0.75 4.52 4.46 1kx9B1 MET 31 HB2 0.04 0.05 0.04 -0.04 2.15 2.24 1kx9B1 MET 31 HB3 0.02 -0.04 0.06 -0.04 2.03 2.03 1kx9B1 MET 31 HG2 0.09 0.02 -0.03 -0.04 2.63 2.66 1kx9B1 MET 31 HG3 0.05 -0.08 -0.07 -0.04 2.56 2.41 1kx9B1 MET 31 HE3 -0.03 0.02 -0.05 -0.04 2.10 2.00 1kx9B1 GLU 32 H 0.06 0.37 -0.67 -0.55 8.60 7.80 1kx9B1 GLU 32 HA 0.02 0.02 0.34 -0.75 4.29 3.92 1kx9B1 GLU 32 HB2 0.03 0.16 -0.16 -0.04 2.09 2.08 1kx9B1 GLU 32 HB3 0.02 -0.10 0.20 -0.04 1.99 2.07 1kx9B1 GLU 32 HG2 0.05 -0.07 0.04 -0.04 2.34 2.32 1kx9B1 GLU 32 HG3 0.11 0.17 -0.11 -0.04 2.34 2.47 1kx9B1 ARG 33 H 0.01 0.61 -0.04 -0.55 8.46 8.48 1kx9B1 ARG 33 HA -0.00 0.13 0.67 -0.75 4.34 4.39 1kx9B1 ARG 33 HB2 0.00 -0.08 0.14 -0.04 1.90 1.92 1kx9B1 ARG 33 HB3 0.00 0.13 -0.17 -0.04 1.80 1.72 1kx9B1 ARG 33 HG2 0.02 0.11 -0.10 -0.04 1.67 1.65 1kx9B1 ARG 33 HG3 0.01 -0.09 -0.12 -0.04 1.67 1.42 1kx9B1 ARG 33 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.11 1kx9B1 ARG 33 HD3 0.01 0.07 -0.07 -0.04 3.22 3.19 1kx9B1 GLY 34 H -0.00 0.32 -0.03 -0.55 8.43 8.17 1kx9B1 GLY 34 HA2 -0.01 0.05 0.43 -0.51 4.01 3.97 1kx9B1 GLY 34 HA3 -0.02 0.03 0.16 -0.51 4.01 3.67 1kx9B1 LYS 35 H -0.03 0.10 0.08 -0.55 8.42 8.02 1kx9B1 LYS 35 HA -0.03 0.06 0.39 -0.75 4.32 3.99 1kx9B1 CYS 36 H -0.04 0.17 0.19 -0.55 8.50 8.27 1kx9B1 CYS 36 HA -0.11 0.12 0.88 -0.75 4.58 4.71 1kx9B1 CYS 36 HB2 -0.04 -0.00 0.13 -0.04 2.97 3.01 1kx9B1 CYS 36 HB3 -0.06 -0.03 -0.08 -0.04 2.97 2.76 1kx9B1 SER 37 H -0.16 0.08 0.14 -0.55 8.46 7.98 1kx9B1 SER 37 HA -0.05 0.22 0.58 -0.75 4.49 4.49 1kx9B1 SER 37 HB2 -0.04 0.05 0.15 -0.04 3.95 4.06 1kx9B1 SER 37 HB3 -0.10 0.12 0.08 -0.04 3.93 4.00 1kx9B1 PRO 38 HA -0.01 0.13 0.40 -0.51 4.44 4.45 1kx9B1 PRO 38 HB2 0.00 -0.00 0.08 -0.04 2.28 2.32 1kx9B1 PRO 38 HB3 -0.00 0.09 0.08 -0.04 2.02 2.15 1kx9B1 PRO 38 HG2 -0.01 0.08 0.10 -0.04 2.03 2.16 1kx9B1 PRO 38 HG3 -0.01 0.10 0.08 -0.04 2.03 2.16 1kx9B1 PRO 38 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 1kx9B1 PRO 38 HD3 -0.02 0.19 0.23 -0.04 3.65 4.01 1kx9B1 GLU 39 H 0.02 0.14 -0.13 -0.55 8.60 8.09 1kx9B1 GLU 39 HA 0.06 0.12 0.43 -0.75 4.29 4.15 1kx9B1 GLU 39 HB2 0.08 0.03 0.09 -0.04 2.09 2.25 1kx9B1 GLU 39 HB3 0.16 -0.04 0.03 -0.04 1.99 2.10 1kx9B1 GLU 39 HG2 0.23 -0.01 -0.16 -0.04 2.34 2.36 1kx9B1 GLU 39 HG3 0.08 0.09 0.06 -0.04 2.34 2.53 1kx9B1 GLY 40 H -0.04 0.01 -0.30 -0.55 8.43 7.56 1kx9B1 GLY 40 HA2 0.15 0.05 0.43 -0.51 4.01 4.13 1kx9B1 GLY 40 HA3 -0.17 0.02 0.31 -0.51 4.01 3.66 1kx9B1 LYS 41 H -0.02 0.56 -0.21 -0.55 8.42 8.20 1kx9B1 LYS 41 HA -0.04 0.06 0.42 -0.75 4.32 4.01 1kx9B1 LYS 41 HB2 -0.02 0.10 0.11 -0.04 1.87 2.02 1kx9B1 LYS 41 HB3 -0.04 -0.02 -0.00 -0.04 1.79 1.69 1kx9B1 LYS 41 HG2 -0.03 0.01 -0.01 -0.04 1.46 1.39 1kx9B1 LYS 41 HG3 -0.04 0.04 -0.14 -0.04 1.46 1.28 1kx9B1 LYS 41 HD2 -0.02 -0.05 -0.11 -0.04 1.69 1.47 1kx9B1 LYS 41 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 1kx9B1 LYS 41 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.91 1kx9B1 LYS 41 HE3 -0.03 0.12 -0.06 -0.04 2.99 2.98 1kx9B1 GLU 42 H 0.01 0.38 -0.30 -0.55 8.60 8.14 1kx9B1 GLU 42 HA -0.09 0.03 0.45 -0.75 4.29 3.94 1kx9B1 LEU 43 H 0.06 0.56 -0.00 -0.55 8.37 8.44 1kx9B1 LEU 43 HA 0.06 -0.00 0.39 -0.75 4.35 4.04 1kx9B1 LEU 43 HB2 0.08 0.02 0.08 -0.04 1.64 1.78 1kx9B1 LEU 43 HB3 0.16 0.08 0.16 -0.04 1.64 2.00 1kx9B1 LEU 43 HG 0.01 -0.02 -0.06 -0.04 1.64 1.53 1kx9B1 LEU 43 HD13 0.06 -0.00 -0.34 -0.04 0.93 0.60 1kx9B1 LEU 43 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.79 1kx9B1 LYS 44 H 0.00 0.68 -0.17 -0.55 8.42 8.38 1kx9B1 LYS 44 HA -0.05 -0.03 0.35 -0.75 4.32 3.84 1kx9B1 LYS 44 HB2 -0.02 0.03 0.05 -0.04 1.87 1.89 1kx9B1 LYS 44 HB3 -0.05 0.09 0.14 -0.04 1.79 1.92 1kx9B1 LYS 44 HG2 -0.10 -0.03 -0.23 -0.04 1.46 1.07 1kx9B1 LYS 44 HG3 -0.09 -0.02 0.04 -0.04 1.46 1.35 1kx9B1 LYS 44 HD2 -0.01 0.04 -0.20 -0.04 1.69 1.48 1kx9B1 LYS 44 HD3 -0.03 -0.06 -0.05 -0.04 1.68 1.50 1kx9B1 LYS 44 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1kx9B1 LYS 44 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.85 1kx9B1 GLU 45 H -0.15 0.54 -0.22 -0.55 8.60 8.22 1kx9B1 GLU 45 HA -0.16 0.03 0.36 -0.75 4.29 3.76 1kx9B1 GLU 45 HB2 -0.21 0.11 0.17 -0.04 2.09 2.12 1kx9B1 GLU 45 HB3 -0.58 0.08 0.16 -0.04 1.99 1.61 1kx9B1 GLU 45 HG2 -0.28 -0.06 -0.17 -0.04 2.34 1.78 1kx9B1 GLU 45 HG3 -0.15 -0.01 0.04 -0.04 2.34 2.18 1kx9B1 HIS 46 H -0.29 0.43 -0.20 -0.55 8.41 7.80 1kx9B1 HIS 46 HA -0.06 0.04 0.59 -0.75 4.63 4.45 1kx9B1 HIS 46 HB2 -0.04 0.11 0.10 -0.04 3.26 3.40 1kx9B1 HIS 46 HB3 -0.04 -0.05 0.02 -0.04 3.20 3.08 1kx9B1 HIS 46 HD2 -0.02 0.03 -0.01 -0.04 6.97 6.93 1kx9B1 HIS 46 HE1 -0.02 0.05 -0.05 -0.04 7.75 7.68 1kx9B1 LEU 47 H -0.02 0.69 0.02 -0.55 8.37 8.51 1kx9B1 LEU 47 HA -0.03 -0.00 0.49 -0.75 4.35 4.06 1kx9B1 LEU 47 HB2 -0.01 0.01 0.07 -0.04 1.64 1.67 1kx9B1 LEU 47 HB3 -0.05 0.06 0.09 -0.04 1.64 1.70 1kx9B1 LEU 47 HG -0.01 0.01 -0.17 -0.04 1.64 1.43 1kx9B1 LEU 47 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 1kx9B1 LEU 47 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.79 1kx9B1 GLN 48 H -0.15 0.80 -0.05 -0.55 8.47 8.53 1kx9B1 GLN 48 HA -0.37 0.04 0.41 -0.75 4.36 3.69 1kx9B1 GLN 48 HB2 -0.34 0.11 0.14 -0.04 2.15 2.01 1kx9B1 GLN 48 HB3 -0.21 0.05 0.08 -0.04 2.02 1.90 1kx9B1 GLN 48 HG2 -0.29 -0.06 -0.03 -0.04 2.40 1.98 1kx9B1 GLN 48 HG3 -1.27 0.02 0.05 -0.04 2.39 1.15 1kx9B1 GLN 48 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1kx9B1 GLN 48 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1kx9B1 ASP 49 H -0.09 0.47 -0.26 -0.55 8.40 7.97 1kx9B1 ASP 49 HA -0.09 0.04 0.38 -0.75 4.63 4.20 1kx9B1 ASP 49 HB2 -0.03 0.27 0.17 -0.04 2.71 3.07 1kx9B1 ASP 49 HB3 -0.00 0.08 0.13 -0.04 2.70 2.86 1kx9B1 ALA 50 H -0.06 0.60 -0.28 -0.55 8.40 8.12 1kx9B1 ALA 50 HA -0.09 -0.12 0.37 -0.75 4.34 3.75 1kx9B1 ALA 50 HB3 -0.06 0.05 0.09 -0.04 1.41 1.45 1kx9B1 ILE 51 H -0.03 0.55 -0.11 -0.55 8.25 8.11 1kx9B1 ILE 51 HA 0.32 0.03 0.47 -0.75 4.18 4.25 1kx9B1 ILE 51 HB 0.02 0.09 0.04 -0.04 1.89 2.01 1kx9B1 ILE 51 HG12 0.05 0.22 0.04 -0.04 1.49 1.76 1kx9B1 ILE 51 HG13 0.12 -0.03 -0.09 -0.04 1.21 1.17 1kx9B1 ILE 51 HG23 0.09 -0.00 -0.24 -0.04 0.93 0.74 1kx9B1 ILE 51 HD13 0.34 -0.02 -0.15 -0.04 0.88 1.00 1kx9B1 GLU 52 H -0.06 0.60 -0.03 -0.55 8.60 8.57 1kx9B1 GLU 52 HA 0.18 0.23 0.75 -0.75 4.29 4.70 1kx9B1 GLU 52 HB2 0.06 -0.01 0.16 -0.04 2.09 2.26 1kx9B1 GLU 52 HB3 -0.02 -0.03 0.12 -0.04 1.99 2.02 1kx9B1 GLU 52 HG2 0.08 -0.10 -0.05 -0.04 2.34 2.23 1kx9B1 GLU 52 HG3 0.14 0.11 0.19 -0.04 2.34 2.75 1kx9B1 ASN 53 H -0.30 0.46 0.01 -0.55 8.53 8.15 1kx9B1 ASN 53 HA -0.07 0.24 0.99 -0.75 4.76 5.17 1kx9B1 ASN 53 HB2 -0.15 -0.15 0.12 -0.04 2.88 2.66 1kx9B1 ASN 53 HB3 -0.03 0.00 0.18 -0.04 2.79 2.90 1kx9B1 ASN 53 HD21 -0.00 0.05 -0.07 -0.04 7.03 6.96 1kx9B1 ASN 53 HD22 -0.06 -0.09 0.01 -0.04 7.74 7.57 1kx9B1 GLY 54 H -1.48 0.28 -0.10 -0.55 8.43 6.59 1kx9B1 GLY 54 HA2 -1.04 0.11 0.36 -0.51 4.01 2.93 1kx9B1 GLY 54 HA3 -2.24 0.04 0.33 -0.51 4.01 1.63 1kx9B1 CYS 55 H -0.32 0.46 -0.32 -0.55 8.50 7.77 1kx9B1 CYS 55 HA -0.10 -0.10 -0.06 -0.75 4.58 3.57 1kx9B1 CYS 55 HB2 -0.04 0.04 -0.35 -0.04 2.97 2.57 1kx9B1 CYS 55 HB3 -0.05 0.07 0.20 -0.04 2.97 3.15 1kx9B1 LYS 56 H -0.17 0.23 -0.30 -0.55 8.42 7.63 1kx9B1 LYS 56 HA -0.05 0.12 0.24 -0.75 4.32 3.88 1kx9B1 LYS 56 HB2 -0.06 0.21 0.12 -0.04 1.87 2.10 1kx9B1 LYS 56 HB3 -0.04 -0.10 0.06 -0.04 1.79 1.67 1kx9B1 LYS 56 HG2 0.00 -0.02 -0.15 -0.04 1.46 1.25 1kx9B1 LYS 56 HG3 0.01 0.01 0.06 -0.04 1.46 1.50 1kx9B1 LYS 56 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1kx9B1 LYS 56 HD3 0.04 0.04 0.02 -0.04 1.68 1.74 1kx9B1 LYS 56 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1kx9B1 LYS 56 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.86 1kx9B1 LYS 57 H -0.02 -0.02 -0.28 -0.55 8.42 7.55 1kx9B1 LYS 57 HA -0.00 0.27 0.89 -0.75 4.32 4.73 1kx9B1 LYS 57 HB2 0.02 -0.03 -0.01 -0.04 1.87 1.81 1kx9B1 LYS 57 HB3 0.03 -0.02 0.11 -0.04 1.79 1.87 1kx9B1 LYS 57 HG2 0.00 0.09 -0.15 -0.04 1.46 1.37 1kx9B1 LYS 57 HG3 -0.00 -0.04 -0.11 -0.04 1.46 1.27 1kx9B1 LYS 57 HD2 0.01 0.01 -0.03 -0.04 1.69 1.63 1kx9B1 LYS 57 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1kx9B1 LYS 57 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1kx9B1 LYS 57 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1kx9B1 CYS 58 H -0.02 0.37 -0.32 -0.55 8.50 7.98 1kx9B1 CYS 58 HA -0.10 0.00 0.51 -0.75 4.58 4.23 1kx9B1 CYS 58 HB2 -0.05 0.15 -0.00 -0.04 2.97 3.03 1kx9B1 CYS 58 HB3 -0.13 -0.18 -0.06 -0.04 2.97 2.56 1kx9B1 THR 59 H -0.16 -0.01 0.19 -0.55 8.28 7.76 1kx9B1 THR 59 HA -0.04 0.25 0.52 -0.75 4.39 4.36 1kx9B1 THR 59 HB -0.05 -0.05 0.20 -0.04 4.32 4.38 1kx9B1 THR 59 HG23 -0.05 0.06 0.08 -0.04 1.22 1.26 1kx9B1 GLU 60 H -0.03 0.20 0.17 -0.55 8.60 8.39 1kx9B1 GLU 60 HA -0.02 0.18 0.39 -0.75 4.29 4.08 1kx9B1 GLU 60 HB2 -0.01 0.09 0.14 -0.04 2.09 2.27 1kx9B1 GLU 60 HB3 -0.02 -0.05 0.15 -0.04 1.99 2.02 1kx9B1 GLU 60 HG2 -0.01 0.05 -0.00 -0.04 2.34 2.34 1kx9B1 GLU 60 HG3 -0.01 -0.03 -0.20 -0.04 2.34 2.05 1kx9B1 ASN 61 H -0.04 0.09 -0.12 -0.55 8.53 7.92 1kx9B1 ASN 61 HA -0.03 0.14 0.45 -0.75 4.76 4.56 1kx9B1 ASN 61 HB2 -0.05 -0.04 0.07 -0.04 2.88 2.83 1kx9B1 ASN 61 HB3 -0.04 0.05 -0.05 -0.04 2.79 2.71 1kx9B1 ASN 61 HD21 -0.02 0.05 0.01 -0.04 7.03 7.03 1kx9B1 ASN 61 HD22 -0.02 0.02 0.01 -0.04 7.74 7.70 1kx9B1 GLN 62 H -0.11 0.07 -0.26 -0.55 8.47 7.63 1kx9B1 GLN 62 HA -0.12 0.10 0.51 -0.75 4.36 4.09 1kx9B1 GLN 62 HB2 -0.29 -0.03 0.15 -0.04 2.15 1.94 1kx9B1 GLN 62 HB3 -0.55 0.05 0.06 -0.04 2.02 1.54 1kx9B1 GLN 62 HG2 -0.33 0.07 0.03 -0.04 2.40 2.13 1kx9B1 GLN 62 HG3 -0.19 -0.09 0.04 -0.04 2.39 2.10 1kx9B1 GLN 62 HE21 -0.07 0.08 0.03 -0.04 6.97 6.97 1kx9B1 GLN 62 HE22 -0.11 0.01 0.02 -0.04 7.69 7.57 1kx9B1 GLU 63 H -0.06 0.49 -0.28 -0.55 8.60 8.20 1kx9B1 GLU 63 HA -0.01 0.04 0.45 -0.75 4.29 4.01 1kx9B1 GLU 63 HB2 -0.02 0.13 0.01 -0.04 2.09 2.16 1kx9B1 GLU 63 HB3 -0.00 0.10 0.08 -0.04 1.99 2.12 1kx9B1 GLU 63 HG2 0.06 -0.05 -0.13 -0.04 2.34 2.17 1kx9B1 GLU 63 HG3 0.03 -0.04 0.00 -0.04 2.34 2.29 1kx9B1 LYS 64 H -0.01 0.46 -0.12 -0.55 8.42 8.19 1kx9B1 LYS 64 HA 0.07 0.06 0.42 -0.75 4.32 4.12 1kx9B1 LYS 64 HB2 -0.00 0.05 0.15 -0.04 1.87 2.03 1kx9B1 LYS 64 HB3 0.02 -0.03 0.00 -0.04 1.79 1.74 1kx9B1 LYS 64 HG2 0.02 -0.00 0.03 -0.04 1.46 1.46 1kx9B1 LYS 64 HG3 0.01 0.09 0.05 -0.04 1.46 1.56 1kx9B1 LYS 64 HD2 -0.00 -0.05 -0.05 -0.04 1.69 1.55 1kx9B1 LYS 64 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 1kx9B1 LYS 64 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1kx9B1 LYS 64 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 1kx9B1 GLY 65 H -0.02 0.35 -0.40 -0.55 8.43 7.82 1kx9B1 GLY 65 HA2 -0.03 0.02 0.43 -0.51 4.01 3.92 1kx9B1 GLY 65 HA3 -0.03 0.06 0.28 -0.51 4.01 3.81 1kx9B1 ALA 66 H -0.02 0.60 -0.10 -0.55 8.40 8.33 1kx9B1 ALA 66 HA -0.05 -0.01 0.40 -0.75 4.34 3.93 1kx9B1 ALA 66 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 1kx9B1 TYR 67 H 0.07 0.60 -0.24 -0.55 8.29 8.18 1kx9B1 TYR 67 HA -0.19 0.01 0.37 -0.75 4.56 4.00 1kx9B1 TYR 67 HB2 -0.01 0.05 0.07 -0.04 3.06 3.13 1kx9B1 TYR 67 HB3 -0.03 0.08 0.07 -0.04 2.98 3.06 1kx9B1 TYR 67 HD2 -0.02 0.01 -0.09 -0.04 7.15 7.01 1kx9B1 TYR 67 HE2 0.04 0.03 -0.03 -0.04 6.85 6.85 1kx9B1 ARG 68 H -0.03 0.49 -0.24 -0.55 8.46 8.12 1kx9B1 ARG 68 HA -0.15 0.03 0.41 -0.75 4.34 3.87 1kx9B1 ARG 68 HB2 -0.02 0.10 0.14 -0.04 1.90 2.09 1kx9B1 ARG 68 HB3 -0.07 0.06 0.11 -0.04 1.80 1.86 1kx9B1 ARG 68 HG2 -0.07 -0.03 -0.13 -0.04 1.67 1.41 1kx9B1 ARG 68 HG3 -0.03 0.01 0.03 -0.04 1.67 1.63 1kx9B1 ARG 68 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.13 1kx9B1 ARG 68 HD3 -0.05 -0.04 -0.05 -0.04 3.22 3.03 1kx9B1 VAL 69 H -0.13 0.52 -0.20 -0.55 8.24 7.88 1kx9B1 VAL 69 HA -0.11 0.01 0.42 -0.75 4.13 3.69 1kx9B1 VAL 69 HB -0.09 0.13 0.13 -0.04 2.12 2.26 1kx9B1 VAL 69 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.73 1kx9B1 VAL 69 HG23 -0.10 0.02 -0.01 -0.04 0.95 0.83 1kx9B1 ILE 70 H -0.27 0.69 -0.05 -0.55 8.25 8.07 1kx9B1 ILE 70 HA -0.22 -0.02 0.37 -0.75 4.18 3.56 1kx9B1 ILE 70 HB -0.59 0.07 0.15 -0.04 1.89 1.47 1kx9B1 ILE 70 HG12 -0.21 0.27 0.04 -0.04 1.49 1.55 1kx9B1 ILE 70 HG13 -0.41 -0.03 -0.08 -0.04 1.21 0.64 1kx9B1 ILE 70 HG23 -0.87 -0.01 -0.18 -0.04 0.93 -0.17 1kx9B1 ILE 70 HD13 0.30 -0.02 -0.06 -0.04 0.88 1.06 1kx9B1 GLU 71 H -0.70 0.78 -0.11 -0.55 8.60 8.03 1kx9B1 GLU 71 HA -0.42 0.01 0.36 -0.75 4.29 3.49 1kx9B1 GLU 71 HB2 -0.91 0.05 0.09 -0.04 2.09 1.28 1kx9B1 GLU 71 HB3 -0.30 0.05 0.06 -0.04 1.99 1.75 1kx9B1 GLU 71 HG2 -0.13 -0.02 -0.07 -0.04 2.34 2.08 1kx9B1 GLU 71 HG3 -0.12 -0.03 0.05 -0.04 2.34 2.20 1kx9B1 HIS 72 H -0.12 0.52 -0.26 -0.55 8.41 8.00 1kx9B1 HIS 72 HA -0.11 0.02 0.42 -0.75 4.63 4.20 1kx9B1 HIS 72 HB2 -0.11 0.03 0.12 -0.04 3.26 3.26 1kx9B1 HIS 72 HB3 -0.12 0.13 0.17 -0.04 3.20 3.34 1kx9B1 HIS 72 HD2 -0.05 -0.02 -0.01 -0.04 6.97 6.84 1kx9B1 HIS 72 HE1 -0.02 -0.02 -0.08 -0.04 7.75 7.58 1kx9B1 LEU 73 H -0.05 0.59 -0.18 -0.55 8.37 8.18 1kx9B1 LEU 73 HA 0.05 -0.04 0.34 -0.75 4.35 3.95 1kx9B1 LEU 73 HB2 -0.00 0.13 0.09 -0.04 1.64 1.81 1kx9B1 LEU 73 HB3 0.18 -0.08 -0.04 -0.04 1.64 1.65 1kx9B1 LEU 73 HG 0.08 0.24 0.02 -0.04 1.64 1.94 1kx9B1 LEU 73 HD13 0.18 -0.03 -0.13 -0.04 0.93 0.91 1kx9B1 LEU 73 HD23 0.15 -0.03 -0.06 -0.04 0.89 0.90 1kx9B1 ILE 74 H -0.37 0.62 -0.12 -0.55 8.25 7.84 1kx9B1 ILE 74 HA -0.24 -0.03 0.31 -0.75 4.18 3.46 1kx9B1 ILE 74 HB -0.37 0.07 0.08 -0.04 1.89 1.64 1kx9B1 ILE 74 HG12 -1.60 -0.06 -0.04 -0.04 1.49 -0.25 1kx9B1 ILE 74 HG13 -1.28 0.14 0.01 -0.04 1.21 0.03 1kx9B1 ILE 74 HG23 -0.17 -0.00 -0.17 -0.04 0.93 0.54 1kx9B1 ILE 74 HD13 -0.72 -0.02 -0.16 -0.04 0.88 -0.07 1kx9B1 LYS 75 H -0.20 0.51 -0.25 -0.55 8.42 7.93 1kx9B1 LYS 75 HA -0.10 0.09 0.44 -0.75 4.32 4.01 1kx9B1 LYS 75 HB2 -0.13 0.01 0.09 -0.04 1.87 1.80 1kx9B1 LYS 75 HB3 -0.19 0.02 0.15 -0.04 1.79 1.73 1kx9B1 LYS 75 HG2 -0.11 -0.01 -0.12 -0.04 1.46 1.18 1kx9B1 LYS 75 HG3 -0.07 -0.02 0.05 -0.04 1.46 1.38 1kx9B1 LYS 75 HD2 -0.07 0.00 -0.02 -0.04 1.69 1.56 1kx9B1 LYS 75 HD3 -0.10 -0.03 -0.03 -0.04 1.68 1.48 1kx9B1 LYS 75 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1kx9B1 LYS 75 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.91 1kx9B1 ASN 76 H -0.23 0.57 -0.01 -0.55 8.53 8.31 1kx9B1 ASN 76 HA -0.11 0.20 0.95 -0.75 4.76 5.05 1kx9B1 ASN 76 HB2 -0.57 0.10 0.06 -0.04 2.88 2.44 1kx9B1 ASN 76 HB3 -0.18 -0.08 0.05 -0.04 2.79 2.55 1kx9B1 ASN 76 HD21 -0.30 -0.04 -0.01 -0.04 7.03 6.64 1kx9B1 ASN 76 HD22 -1.12 0.06 0.08 -0.04 7.74 6.72 1kx9B1 GLU 77 H -0.06 0.57 0.01 -0.55 8.60 8.58 1kx9B1 GLU 77 HA 0.03 0.14 0.85 -0.75 4.29 4.56 1kx9B1 GLU 77 HB2 0.09 -0.02 0.18 -0.04 2.09 2.30 1kx9B1 GLU 77 HB3 0.08 -0.13 0.17 -0.04 1.99 2.06 1kx9B1 GLU 77 HG2 0.03 -0.01 -0.45 -0.04 2.34 1.87 1kx9B1 GLU 77 HG3 0.13 -0.03 -0.09 -0.04 2.34 2.31 1kx9B1 ILE 78 H 0.03 0.25 -0.10 -0.55 8.25 7.89 1kx9B1 ILE 78 HA 0.17 0.10 0.31 -0.75 4.18 4.01 1kx9B1 ILE 78 HB 0.05 0.25 0.13 -0.04 1.89 2.27 1kx9B1 ILE 78 HG12 0.11 0.11 -0.00 -0.04 1.49 1.66 1kx9B1 ILE 78 HG13 0.18 -0.12 -0.06 -0.04 1.21 1.16 1kx9B1 ILE 78 HG23 0.05 -0.01 -0.04 -0.04 0.93 0.90 1kx9B1 ILE 78 HD13 0.22 0.01 0.04 -0.04 0.88 1.12 1kx9B1 GLU 79 H 0.07 0.12 -0.27 -0.55 8.60 7.97 1kx9B1 GLU 79 HA 0.07 0.09 0.36 -0.75 4.29 4.06 1kx9B1 GLU 79 HB2 0.05 -0.03 0.01 -0.04 2.09 2.08 1kx9B1 GLU 79 HB3 0.04 0.03 -0.03 -0.04 1.99 1.99 1kx9B1 GLU 79 HG2 0.03 0.03 -0.00 -0.04 2.34 2.36 1kx9B1 GLU 79 HG3 0.04 0.04 -0.01 -0.04 2.34 2.37 1kx9B1 ILE 80 H 0.10 0.23 -0.21 -0.55 8.25 7.82 1kx9B1 ILE 80 HA 0.08 0.07 0.49 -0.75 4.18 4.06 1kx9B1 ILE 80 HB 0.13 0.16 0.12 -0.04 1.89 2.27 1kx9B1 ILE 80 HG12 0.07 -0.05 0.02 -0.04 1.49 1.49 1kx9B1 ILE 80 HG13 0.08 0.01 -0.00 -0.04 1.21 1.26 1kx9B1 ILE 80 HG23 0.13 -0.00 -0.17 -0.04 0.93 0.84 1kx9B1 ILE 80 HD13 0.06 0.01 -0.04 -0.04 0.88 0.86 1kx9B1 TRP 81 H 0.30 0.49 -0.15 -0.55 7.97 8.06 1kx9B1 TRP 81 HA 0.04 -0.01 0.35 -0.75 4.62 4.25 1kx9B1 TRP 81 HB2 0.02 -0.04 -0.15 -0.04 3.23 3.02 1kx9B1 TRP 81 HB3 0.03 0.18 0.05 -0.04 3.23 3.45 1kx9B1 TRP 81 HD1 0.04 0.07 -0.11 -0.04 7.22 7.18 1kx9B1 TRP 81 HE1 0.09 0.01 -0.09 -0.04 10.20 10.17 1kx9B1 TRP 81 HE3 0.02 -0.01 -0.01 -0.04 7.59 7.54 1kx9B1 TRP 81 HZ2 0.23 0.07 0.02 -0.04 7.44 7.72 1kx9B1 TRP 81 HZ3 -0.03 -0.01 -0.06 -0.04 7.13 6.99 1kx9B1 TRP 81 HH2 0.27 0.00 -0.07 -0.04 7.19 7.35 1kx9B1 ARG 82 H 0.14 0.55 -0.24 -0.55 8.46 8.36 1kx9B1 ARG 82 HA -0.24 0.00 0.38 -0.75 4.34 3.72 1kx9B1 ARG 82 HB2 0.03 0.11 0.14 -0.04 1.90 2.13 1kx9B1 ARG 82 HB3 -0.02 -0.05 0.02 -0.04 1.80 1.71 1kx9B1 ARG 82 HG2 0.05 -0.06 -0.02 -0.04 1.67 1.61 1kx9B1 ARG 82 HG3 0.16 0.28 0.04 -0.04 1.67 2.11 1kx9B1 ARG 82 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.14 1kx9B1 ARG 82 HD3 0.09 0.03 -0.06 -0.04 3.22 3.24 1kx9B1 GLU 83 H 0.00 0.42 -0.22 -0.55 8.60 8.25 1kx9B1 GLU 83 HA -0.05 0.03 0.44 -0.75 4.29 3.95 1kx9B1 GLU 83 HB2 0.02 0.09 0.16 -0.04 2.09 2.32 1kx9B1 GLU 83 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 1kx9B1 GLU 83 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 1kx9B1 GLU 83 HG3 0.02 0.22 0.09 -0.04 2.34 2.62 1kx9B1 LEU 84 H -0.03 0.62 -0.13 -0.55 8.37 8.29 1kx9B1 LEU 84 HA 0.07 0.06 0.39 -0.75 4.35 4.11 1kx9B1 LEU 84 HB2 -0.01 0.11 0.15 -0.04 1.64 1.84 1kx9B1 LEU 84 HB3 0.05 -0.06 -0.07 -0.04 1.64 1.51 1kx9B1 LEU 84 HG 0.11 0.08 -0.02 -0.04 1.64 1.76 1kx9B1 LEU 84 HD13 0.20 -0.03 -0.12 -0.04 0.93 0.94 1kx9B1 LEU 84 HD23 0.17 -0.01 -0.09 -0.04 0.89 0.93 1kx9B1 THR 85 H -0.42 0.60 -0.14 -0.55 8.28 7.78 1kx9B1 THR 85 HA -0.19 -0.03 0.40 -0.75 4.39 3.82 1kx9B1 THR 85 HB -0.30 -0.00 0.00 -0.04 4.32 3.98 1kx9B1 THR 85 HG23 -1.36 0.00 -0.00 -0.04 1.22 -0.18 1kx9B1 ALA 86 H -0.16 0.49 -0.26 -0.55 8.40 7.92 1kx9B1 ALA 86 HA -0.08 -0.00 0.32 -0.75 4.34 3.82 1kx9B1 ALA 86 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 1kx9B1 LYS 87 H -0.14 0.39 -0.33 -0.55 8.42 7.79 1kx9B1 LYS 87 HA -0.21 0.06 0.55 -0.75 4.32 3.97 1kx9B1 LYS 87 HB2 -0.24 0.00 0.10 -0.04 1.87 1.69 1kx9B1 LYS 87 HB3 -0.42 0.05 0.15 -0.04 1.79 1.53 1kx9B1 LYS 87 HG2 -1.35 -0.02 -0.18 -0.04 1.46 -0.14 1kx9B1 LYS 87 HG3 -0.41 -0.05 0.04 -0.04 1.46 1.01 1kx9B1 LYS 87 HD2 -0.21 0.00 0.01 -0.04 1.69 1.45 1kx9B1 LYS 87 HD3 -0.41 -0.01 -0.01 -0.04 1.68 1.20 1kx9B1 LYS 87 HE2 -0.06 0.14 -0.15 -0.04 2.99 2.88 1kx9B1 LYS 87 HE3 -0.28 -0.05 -0.05 -0.04 2.99 2.57 1kx9B1 TYR 88 H -0.03 0.54 0.03 -0.55 8.29 8.27 1kx9B1 TYR 88 HA 0.00 0.20 0.88 -0.75 4.56 4.89 1kx9B1 TYR 88 HB2 -0.02 0.08 0.04 -0.04 3.06 3.11 1kx9B1 TYR 88 HB3 0.01 -0.09 0.03 -0.04 2.98 2.88 1kx9B1 TYR 88 HD2 -0.01 0.02 0.02 -0.04 7.15 7.15 1kx9B1 TYR 88 HE2 -0.00 -0.00 -0.06 -0.04 6.85 6.75 1kx9B1 ASP 89 H 0.02 0.52 -0.03 -0.55 8.40 8.36 1kx9B1 ASP 89 HA 0.13 0.15 0.76 -0.75 4.63 4.92 1kx9B1 ASP 89 HB2 0.21 0.33 -0.08 -0.04 2.71 3.13 1kx9B1 ASP 89 HB3 0.07 -0.06 0.20 -0.04 2.70 2.87 1kx9B1 PRO 90 HA -0.03 0.09 0.42 -0.51 4.44 4.41 1kx9B1 PRO 90 HB2 -0.02 -0.05 0.03 -0.04 2.28 2.21 1kx9B1 PRO 90 HB3 -0.03 0.23 0.17 -0.04 2.02 2.35 1kx9B1 PRO 90 HG2 0.01 -0.10 0.04 -0.04 2.03 1.94 1kx9B1 PRO 90 HG3 -0.01 0.10 0.04 -0.04 2.03 2.11 1kx9B1 PRO 90 HD2 0.05 0.10 -0.17 -0.04 3.68 3.61 1kx9B1 PRO 90 HD3 -0.01 0.28 -0.33 -0.04 3.65 3.55 1kx9B1 THR 91 H 0.02 0.10 -0.25 -0.55 8.28 7.61 1kx9B1 THR 91 HA -0.01 0.11 0.46 -0.75 4.39 4.20 1kx9B1 THR 91 HB 0.00 -0.06 0.07 -0.04 4.32 4.29 1kx9B1 THR 91 HG23 -0.04 -0.01 0.01 -0.04 1.22 1.14 1kx9B1 GLY 92 H 0.02 0.20 -0.26 -0.55 8.43 7.85 1kx9B1 GLY 92 HA2 0.03 0.07 0.32 -0.51 4.01 3.93 1kx9B1 GLY 92 HA3 -0.00 0.18 0.28 -0.51 4.01 3.96 1kx9B1 ASN 93 H -0.12 0.13 -0.15 -0.55 8.53 7.85 1kx9B1 ASN 93 HA -0.14 0.15 0.50 -0.75 4.76 4.52 1kx9B1 ASN 93 HB2 -0.51 -0.00 0.08 -0.04 2.88 2.41 1kx9B1 ASN 93 HB3 -0.50 0.03 -0.00 -0.04 2.79 2.27 1kx9B1 ASN 93 HD21 -0.13 0.04 -0.01 -0.04 7.03 6.88 1kx9B1 ASN 93 HD22 -0.20 -0.02 -0.01 -0.04 7.74 7.47 1kx9B1 TRP 94 H -0.02 0.14 -0.01 -0.55 7.97 7.53 1kx9B1 TRP 94 HA -0.11 0.10 0.56 -0.75 4.62 4.42 1kx9B1 TRP 94 HB2 0.14 0.19 0.14 -0.04 3.23 3.66 1kx9B1 TRP 94 HB3 0.17 0.06 0.09 -0.04 3.23 3.51 1kx9B1 TRP 94 HD1 0.07 0.17 0.00 -0.04 7.22 7.41 1kx9B1 TRP 94 HE1 0.04 0.15 -0.01 -0.04 10.20 10.33 1kx9B1 TRP 94 HE3 -0.11 -0.02 0.03 -0.04 7.59 7.45 1kx9B1 TRP 94 HZ2 0.02 0.03 -0.13 -0.04 7.44 7.32 1kx9B1 TRP 94 HZ3 -0.02 0.01 -0.01 -0.04 7.13 7.07 1kx9B1 TRP 94 HH2 0.01 0.02 -0.06 -0.04 7.19 7.12 1kx9B1 ARG 95 H 0.25 0.06 -0.21 -0.55 8.46 8.00 1kx9B1 ARG 95 HA 0.63 0.04 0.36 -0.75 4.34 4.62 1kx9B1 ARG 95 HB2 0.04 0.04 0.11 -0.04 1.90 2.05 1kx9B1 ARG 95 HB3 0.11 0.11 0.11 -0.04 1.80 2.08 1kx9B1 ARG 95 HG2 0.27 0.00 -0.29 -0.04 1.67 1.61 1kx9B1 ARG 95 HG3 0.29 -0.04 -0.03 -0.04 1.67 1.85 1kx9B1 ARG 95 HD2 -0.17 0.01 -0.03 -0.04 3.22 2.99 1kx9B1 ARG 95 HD3 0.01 0.05 -0.03 -0.04 3.22 3.21 1kx9B1 LYS 96 H 0.10 0.54 -0.26 -0.55 8.42 8.24 1kx9B1 LYS 96 HA 0.13 -0.00 0.32 -0.75 4.32 4.02 1kx9B1 LYS 96 HB2 0.03 0.09 0.13 -0.04 1.87 2.07 1kx9B1 LYS 96 HB3 -0.01 0.11 0.13 -0.04 1.79 1.97 1kx9B1 LYS 96 HG2 0.01 -0.03 -0.17 -0.04 1.46 1.23 1kx9B1 LYS 96 HG3 0.04 -0.04 0.03 -0.04 1.46 1.46 1kx9B1 LYS 96 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 1kx9B1 LYS 96 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 1kx9B1 LYS 96 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1kx9B1 LYS 96 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1kx9B1 LYS 97 H 0.00 0.35 -0.31 -0.55 8.42 7.90 1kx9B1 LYS 97 HA -0.02 0.02 0.43 -0.75 4.32 3.99 1kx9B1 LYS 97 HB2 -0.20 0.14 0.21 -0.04 1.87 1.98 1kx9B1 LYS 97 HB3 -0.13 -0.05 0.05 -0.04 1.79 1.62 1kx9B1 LYS 97 HG2 -0.06 -0.05 0.05 -0.04 1.46 1.36 1kx9B1 LYS 97 HG3 -0.10 0.25 0.16 -0.04 1.46 1.72 1kx9B1 LYS 97 HD2 -0.19 -0.03 -0.01 -0.04 1.69 1.41 1kx9B1 LYS 97 HD3 0.11 -0.03 0.01 -0.04 1.68 1.73 1kx9B1 LYS 97 HE2 0.17 0.01 0.01 -0.04 2.99 3.13 1kx9B1 LYS 97 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1kx9B1 TYR 98 H -0.02 0.52 -0.11 -0.55 8.29 8.13 1kx9B1 TYR 98 HA 0.19 0.01 0.43 -0.75 4.56 4.43 1kx9B1 TYR 98 HB2 0.36 0.11 0.09 -0.04 3.06 3.59 1kx9B1 TYR 98 HB3 0.07 -0.06 -0.02 -0.04 2.98 2.92 1kx9B1 TYR 98 HD2 0.45 -0.03 -0.09 -0.04 7.15 7.43 1kx9B1 TYR 98 HE2 0.21 0.03 -0.10 -0.04 6.85 6.95 1kx9B1 GLU 99 H 0.29 0.63 -0.06 -0.55 8.60 8.92 1kx9B1 GLU 99 HA 0.08 0.03 0.48 -0.75 4.29 4.12 1kx9B1 GLU 99 HB2 0.18 0.05 0.05 -0.04 2.09 2.33 1kx9B1 GLU 99 HB3 0.14 -0.02 -0.00 -0.04 1.99 2.06 1kx9B1 GLU 99 HG2 0.32 -0.05 -0.04 -0.04 2.34 2.53 1kx9B1 GLU 99 HG3 0.54 0.27 0.02 -0.04 2.34 3.13 1kx9B1 ASP 100 H 0.09 0.66 -0.17 -0.55 8.40 8.43 1kx9B1 ASP 100 HA 0.04 0.02 0.44 -0.75 4.63 4.38 1kx9B1 ASP 100 HB2 0.03 0.14 0.15 -0.04 2.71 2.99 1kx9B1 ASP 100 HB3 0.02 -0.06 0.00 -0.04 2.70 2.62 1kx9B1 ARG 101 H 0.07 0.39 -0.25 -0.55 8.46 8.12 1kx9B1 ARG 101 HA 0.01 0.03 0.44 -0.75 4.34 4.07 1kx9B1 ARG 101 HB2 0.00 0.08 0.14 -0.04 1.90 2.08 1kx9B1 ARG 101 HB3 0.12 0.11 0.14 -0.04 1.80 2.12 1kx9B1 ARG 101 HG2 -0.04 -0.01 -0.13 -0.04 1.67 1.45 1kx9B1 ARG 101 HG3 -0.09 -0.03 0.02 -0.04 1.67 1.54 1kx9B1 ARG 101 HD2 -1.10 -0.01 -0.04 -0.04 3.22 2.03 1kx9B1 ARG 101 HD3 -0.50 -0.04 -0.04 -0.04 3.22 2.60 1kx9B1 ALA 102 H 0.10 0.51 -0.11 -0.55 8.40 8.35 1kx9B1 ALA 102 HA 0.07 0.01 0.38 -0.75 4.34 4.05 1kx9B1 ALA 102 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1kx9B1 LYS 103 H 0.04 0.58 -0.18 -0.55 8.42 8.30 1kx9B1 LYS 103 HA 0.01 0.34 0.49 -0.75 4.32 4.41 1kx9B1 LYS 103 HB2 0.03 0.05 0.14 -0.04 1.87 2.05 1kx9B1 LYS 103 HB3 0.02 -0.08 0.01 -0.04 1.79 1.70 1kx9B1 LYS 103 HG2 0.02 0.09 0.08 -0.04 1.46 1.62 1kx9B1 LYS 103 HG3 0.04 0.11 0.05 -0.04 1.46 1.61 1kx9B1 LYS 103 HD2 0.03 -0.04 -0.00 -0.04 1.69 1.64 1kx9B1 LYS 103 HD3 0.04 -0.06 0.01 -0.04 1.68 1.63 1kx9B1 LYS 103 HE2 0.07 -0.01 -0.21 -0.04 2.99 2.80 1kx9B1 LYS 103 HE3 0.04 0.00 -0.12 -0.04 2.99 2.87 1kx9B1 ALA 104 H 0.02 0.50 -0.23 -0.55 8.40 8.15 1kx9B1 ALA 104 HA 0.01 -0.00 0.45 -0.75 4.34 4.04 1kx9B1 ALA 104 HB3 0.01 0.02 0.13 -0.04 1.41 1.52 1kx9B1 ALA 105 H 0.02 0.30 -0.60 -0.55 8.40 7.58 1kx9B1 ALA 105 HA 0.01 0.09 0.67 -0.75 4.34 4.36 1kx9B1 ALA 105 HB3 0.03 -0.00 0.12 -0.04 1.41 1.51 1kx9B1 GLY 106 H 0.01 0.46 -0.51 -0.55 8.43 7.84 1kx9B1 GLY 106 HA2 0.00 0.00 0.26 -0.51 4.01 3.77 1kx9B1 GLY 106 HA3 0.00 0.06 0.57 -0.51 4.01 4.13 1kx9B1 ILE 107 H 0.00 0.44 -0.17 -0.55 8.25 7.97 1kx9B1 ILE 107 HA -0.02 0.03 0.51 -0.75 4.18 3.95 1kx9B1 ILE 107 HB -0.02 -0.03 -0.14 -0.04 1.89 1.66 1kx9B1 ILE 107 HG12 -0.01 0.06 -0.07 -0.04 1.49 1.43 1kx9B1 ILE 107 HG13 -0.04 -0.07 -0.02 -0.04 1.21 1.03 1kx9B1 ILE 107 HG23 -0.05 -0.01 -0.25 -0.04 0.93 0.58 1kx9B1 ILE 107 HD13 -0.04 -0.00 -0.05 -0.04 0.88 0.75 1kx9B1 VAL 108 H -0.01 0.14 0.18 -0.55 8.24 8.00 1kx9B1 VAL 108 HA 0.01 0.10 0.70 -0.75 4.13 4.19 1kx9B1 VAL 108 HB 0.01 -0.03 -0.04 -0.04 2.12 2.01 1kx9B1 VAL 108 HG13 0.00 0.04 -0.03 -0.04 0.97 0.94 1kx9B1 VAL 108 HG23 -0.00 -0.00 0.09 -0.04 0.95 0.99 1kx9B1 ILE 109 H 0.02 0.16 0.05 -0.55 8.25 7.94 1kx9B1 ILE 109 HA 0.03 0.29 0.94 -0.75 4.18 4.68 1kx9B1 ILE 109 HB 0.06 -0.06 0.09 -0.04 1.89 1.94 1kx9B1 ILE 109 HG12 0.05 -0.06 -0.09 -0.04 1.49 1.35 1kx9B1 ILE 109 HG13 0.00 0.10 -0.22 -0.04 1.21 1.05 1kx9B1 ILE 109 HG23 0.11 0.01 -0.16 -0.04 0.93 0.85 1kx9B1 ILE 109 HD13 0.01 -0.12 -0.46 -0.04 0.88 0.27 1kx9B1 PRO 110 HA 0.03 -0.01 0.49 -0.51 4.44 4.44 1kx9B1 PRO 110 HB2 0.03 0.10 -0.02 -0.04 2.28 2.34 1kx9B1 PRO 110 HB3 0.02 -0.00 0.06 -0.04 2.02 2.06 1kx9B1 PRO 110 HG2 0.04 -0.02 0.04 -0.04 2.03 2.06 1kx9B1 PRO 110 HG3 0.02 0.02 0.05 -0.04 2.03 2.09 1kx9B1 PRO 110 HD2 0.03 0.13 0.25 -0.04 3.68 4.06 1kx9B1 PRO 110 HD3 0.02 0.20 0.03 -0.04 3.65 3.85 1kx9B1 GLU 111 H 0.03 0.06 0.17 -0.55 8.60 8.32 1kx9B1 GLU 111 HA 0.05 0.10 0.51 -0.75 4.29 4.19 1kx9B1 GLU 111 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 1kx9B1 GLU 111 HB3 0.03 -0.05 0.04 -0.04 1.99 1.97 1kx9B1 GLU 111 HG2 0.04 0.09 -0.00 -0.04 2.34 2.43 1kx9B1 GLU 111 HG3 0.03 0.00 0.07 -0.04 2.34 2.40 1kx9B1 GLU 112 H 0.04 0.12 0.04 -0.55 8.60 8.26 1kx9B1 GLU 112 HA 0.03 0.16 0.27 -0.75 4.29 3.99 1kx9B1 GLU 112 HB2 0.03 0.02 0.08 -0.04 2.09 2.17 1kx9B1 GLU 112 HB3 0.02 0.01 0.06 -0.04 1.99 2.03 1kx9B1 GLU 112 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 1kx9B1 GLU 112 HG3 0.03 0.02 -0.04 -0.04 2.34 2.31