============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 19 0.900 34.422 -27.919 16.098 -99.200 -91.000 HIS 42 0.900 34.881 -12.349 3.275 -99.200 -91.000 TYR 66 0.840 50.225 -16.406 17.614 -99.200 -91.000 HIS 67 0.900 48.339 -24.728 13.231 -99.200 -91.000 HIS 70 0.900 54.887 -26.021 17.144 -99.200 -91.000 PHE 80 1.000 44.391 -18.631 3.008 -99.200 -91.000 HIS 86 0.900 55.128 -27.200 0.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ka6A17 SER 1 HA 0.00 -0.07 0.16 -0.75 4.49 3.83 2ka6A17 SER 1 HB2 0.00 0.04 0.09 -0.04 3.95 4.04 2ka6A17 SER 1 HB3 0.00 -0.10 0.03 -0.04 3.93 3.82 2ka6A17 PRO 2 HA 0.00 0.17 0.47 -0.51 4.44 4.57 2ka6A17 PRO 2 HB2 0.00 0.03 0.14 -0.04 2.28 2.42 2ka6A17 PRO 2 HB3 0.00 0.10 0.13 -0.04 2.02 2.21 2ka6A17 PRO 2 HG2 0.01 -0.16 0.20 -0.04 2.03 2.03 2ka6A17 PRO 2 HG3 0.00 0.12 0.12 -0.04 2.03 2.23 2ka6A17 PRO 2 HD2 0.00 0.04 0.18 -0.04 3.68 3.87 2ka6A17 PRO 2 HD3 0.00 0.28 0.17 -0.04 3.65 4.06 2ka6A17 GLN 3 H 0.01 0.20 0.13 -0.55 8.47 8.27 2ka6A17 GLN 3 HA 0.01 0.12 0.53 -0.75 4.36 4.26 2ka6A17 GLN 3 HB2 0.02 0.03 0.11 -0.04 2.15 2.26 2ka6A17 GLN 3 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 2ka6A17 GLN 3 HG2 0.01 0.03 0.05 -0.04 2.40 2.45 2ka6A17 GLN 3 HG3 0.01 -0.02 0.06 -0.04 2.39 2.39 2ka6A17 GLN 3 HE21 0.02 -0.02 0.02 -0.04 6.97 6.95 2ka6A17 GLN 3 HE22 0.02 0.04 0.01 -0.04 7.69 7.72 2ka6A17 GLU 4 H 0.01 0.08 -0.42 -0.55 8.60 7.73 2ka6A17 GLU 4 HA 0.02 0.04 0.35 -0.75 4.29 3.94 2ka6A17 GLU 4 HB2 0.01 -0.05 -0.11 -0.04 2.09 1.90 2ka6A17 GLU 4 HB3 0.01 0.07 -0.07 -0.04 1.99 1.96 2ka6A17 GLU 4 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 2ka6A17 GLU 4 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 2ka6A17 SER 5 H 0.01 0.40 -0.46 -0.55 8.46 7.86 2ka6A17 SER 5 HA 0.00 0.02 0.35 -0.75 4.49 4.11 2ka6A17 SER 5 HB2 0.00 0.18 0.17 -0.04 3.95 4.25 2ka6A17 SER 5 HB3 -0.00 0.08 0.13 -0.04 3.93 4.10 2ka6A17 ARG 6 H 0.00 0.23 -0.32 -0.55 8.46 7.82 2ka6A17 ARG 6 HA -0.02 0.04 0.46 -0.75 4.34 4.07 2ka6A17 ARG 6 HB2 0.01 0.12 0.18 -0.04 1.90 2.17 2ka6A17 ARG 6 HB3 -0.02 -0.02 0.04 -0.04 1.80 1.75 2ka6A17 ARG 6 HG2 -0.01 -0.00 0.04 -0.04 1.67 1.65 2ka6A17 ARG 6 HG3 -0.00 0.03 0.10 -0.04 1.67 1.75 2ka6A17 ARG 6 HD2 0.01 -0.04 0.10 -0.04 3.22 3.25 2ka6A17 ARG 6 HD3 -0.00 0.00 0.03 -0.04 3.22 3.21 2ka6A17 ARG 7 H 0.03 0.54 0.03 -0.55 8.46 8.51 2ka6A17 ARG 7 HA 0.13 0.02 0.34 -0.75 4.34 4.08 2ka6A17 ARG 7 HB2 0.05 0.02 0.16 -0.04 1.90 2.10 2ka6A17 ARG 7 HB3 0.10 0.01 0.01 -0.04 1.80 1.88 2ka6A17 ARG 7 HG2 0.16 0.01 0.01 -0.04 1.67 1.81 2ka6A17 ARG 7 HG3 0.07 0.07 0.03 -0.04 1.67 1.81 2ka6A17 ARG 7 HD2 0.04 -0.10 -0.30 -0.04 3.22 2.81 2ka6A17 ARG 7 HD3 0.04 0.03 -0.06 -0.04 3.22 3.19 2ka6A17 LEU 8 H 0.03 0.69 -0.07 -0.55 8.37 8.47 2ka6A17 LEU 8 HA 0.04 0.02 0.46 -0.75 4.35 4.11 2ka6A17 LEU 8 HB2 0.01 0.12 0.09 -0.04 1.64 1.82 2ka6A17 LEU 8 HB3 0.01 -0.04 0.04 -0.04 1.64 1.61 2ka6A17 LEU 8 HG 0.02 0.03 0.07 -0.04 1.64 1.72 2ka6A17 LEU 8 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.80 2ka6A17 LEU 8 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 2ka6A17 SER 9 H -0.00 0.43 -0.23 -0.55 8.46 8.11 2ka6A17 SER 9 HA -0.01 -0.01 0.49 -0.75 4.49 4.20 2ka6A17 SER 9 HB2 -0.03 0.12 0.21 -0.04 3.95 4.21 2ka6A17 SER 9 HB3 -0.02 -0.09 0.09 -0.04 3.93 3.86 2ka6A17 ILE 10 H -0.04 0.60 -0.12 -0.55 8.25 8.13 2ka6A17 ILE 10 HA -0.10 -0.02 0.46 -0.75 4.18 3.77 2ka6A17 ILE 10 HB -0.20 0.17 0.15 -0.04 1.89 1.98 2ka6A17 ILE 10 HG12 -0.27 -0.06 0.02 -0.04 1.49 1.14 2ka6A17 ILE 10 HG13 -0.14 0.08 0.06 -0.04 1.21 1.17 2ka6A17 ILE 10 HG23 -0.58 -0.02 -0.04 -0.04 0.93 0.26 2ka6A17 ILE 10 HD13 -0.37 -0.02 -0.11 -0.04 0.88 0.33 2ka6A17 GLN 11 H 0.04 0.43 -0.19 -0.55 8.47 8.20 2ka6A17 GLN 11 HA 0.09 0.01 0.46 -0.75 4.36 4.16 2ka6A17 GLN 11 HB2 0.04 0.18 0.19 -0.04 2.15 2.52 2ka6A17 GLN 11 HB3 0.05 -0.05 0.07 -0.04 2.02 2.05 2ka6A17 GLN 11 HG2 0.14 0.19 0.10 -0.04 2.40 2.79 2ka6A17 GLN 11 HG3 0.06 -0.02 0.04 -0.04 2.39 2.42 2ka6A17 GLN 11 HE21 0.18 0.02 -0.01 -0.04 6.97 7.12 2ka6A17 GLN 11 HE22 0.09 0.05 -0.02 -0.04 7.69 7.78 2ka6A17 ARG 12 H 0.01 0.43 -0.21 -0.55 8.46 8.14 2ka6A17 ARG 12 HA 0.01 -0.01 0.48 -0.75 4.34 4.07 2ka6A17 ARG 12 HB2 -0.01 0.17 0.19 -0.04 1.90 2.22 2ka6A17 ARG 12 HB3 -0.01 -0.08 0.08 -0.04 1.80 1.75 2ka6A17 ARG 12 HG2 0.00 0.21 0.10 -0.04 1.67 1.95 2ka6A17 ARG 12 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.64 2ka6A17 ARG 12 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.15 2ka6A17 ARG 12 HD3 0.00 0.02 0.00 -0.04 3.22 3.20 2ka6A17 CYS 13 H -0.01 0.52 -0.17 -0.55 8.50 8.29 2ka6A17 CYS 13 HA -0.01 -0.04 0.49 -0.75 4.58 4.26 2ka6A17 CYS 13 HB2 -0.04 0.17 0.20 -0.04 2.97 3.26 2ka6A17 CYS 13 HB3 -0.03 -0.07 0.06 -0.04 2.97 2.89 2ka6A17 ILE 14 H 0.01 0.63 -0.08 -0.55 8.25 8.27 2ka6A17 ILE 14 HA 0.00 -0.02 0.44 -0.75 4.18 3.85 2ka6A17 ILE 14 HB 0.07 0.14 0.23 -0.04 1.89 2.29 2ka6A17 ILE 14 HG12 0.11 0.01 0.03 -0.04 1.49 1.59 2ka6A17 ILE 14 HG13 0.05 0.04 0.05 -0.04 1.21 1.30 2ka6A17 ILE 14 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.85 2ka6A17 ILE 14 HD13 0.26 -0.02 -0.15 -0.04 0.88 0.94 2ka6A17 GLN 15 H 0.02 0.65 -0.06 -0.55 8.47 8.53 2ka6A17 GLN 15 HA 0.02 -0.00 0.40 -0.75 4.36 4.03 2ka6A17 GLN 15 HB2 0.01 0.13 0.18 -0.04 2.15 2.43 2ka6A17 GLN 15 HB3 0.02 -0.06 0.04 -0.04 2.02 1.99 2ka6A17 GLN 15 HG2 0.03 -0.05 0.05 -0.04 2.40 2.39 2ka6A17 GLN 15 HG3 0.03 0.21 0.07 -0.04 2.39 2.66 2ka6A17 GLN 15 HE21 0.03 -0.02 0.01 -0.04 6.97 6.95 2ka6A17 GLN 15 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 2ka6A17 SER 16 H 0.00 0.54 -0.23 -0.55 8.46 8.22 2ka6A17 SER 16 HA -0.01 -0.04 0.42 -0.75 4.49 4.10 2ka6A17 SER 16 HB2 -0.01 0.18 0.18 -0.04 3.95 4.26 2ka6A17 SER 16 HB3 -0.02 -0.17 -0.04 -0.04 3.93 3.67 2ka6A17 LEU 17 H 0.01 0.67 -0.06 -0.55 8.37 8.44 2ka6A17 LEU 17 HA 0.03 -0.01 0.46 -0.75 4.35 4.08 2ka6A17 LEU 17 HB2 0.01 0.01 0.09 -0.04 1.64 1.71 2ka6A17 LEU 17 HB3 -0.00 0.10 0.15 -0.04 1.64 1.84 2ka6A17 LEU 17 HG 0.02 -0.01 -0.14 -0.04 1.64 1.46 2ka6A17 LEU 17 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 2ka6A17 LEU 17 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2ka6A17 VAL 18 H -0.00 0.68 -0.06 -0.55 8.24 8.31 2ka6A17 VAL 18 HA -0.02 -0.02 0.38 -0.75 4.13 3.72 2ka6A17 VAL 18 HB -0.00 0.11 0.17 -0.04 2.12 2.36 2ka6A17 VAL 18 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.83 2ka6A17 VAL 18 HG23 -0.15 -0.02 0.02 -0.04 0.95 0.76 2ka6A17 HIS 19 H 0.11 0.57 -0.16 -0.55 8.41 8.39 2ka6A17 HIS 19 HA -0.00 0.03 0.48 -0.75 4.63 4.38 2ka6A17 HIS 19 HB2 -0.00 0.04 0.14 -0.04 3.26 3.40 2ka6A17 HIS 19 HB3 -0.00 0.09 0.23 -0.04 3.20 3.47 2ka6A17 HIS 19 HD2 0.00 0.03 0.02 -0.04 6.97 6.98 2ka6A17 HIS 19 HE1 0.00 -0.08 -0.01 -0.04 7.75 7.61 2ka6A17 ALA 20 H 0.16 0.58 -0.05 -0.55 8.40 8.54 2ka6A17 ALA 20 HA 0.12 -0.07 0.33 -0.75 4.34 3.97 2ka6A17 ALA 20 HB3 0.07 -0.00 0.08 -0.04 1.41 1.51 2ka6A17 CYS 21 H 0.02 0.44 -0.34 -0.55 8.50 8.07 2ka6A17 CYS 21 HA 0.01 0.02 0.45 -0.75 4.58 4.30 2ka6A17 CYS 21 HB2 -0.00 0.08 0.03 -0.04 2.97 3.03 2ka6A17 CYS 21 HB3 0.00 0.13 -0.10 -0.04 2.97 2.96 2ka6A17 GLN 22 H -0.05 0.31 -0.30 -0.55 8.47 7.88 2ka6A17 GLN 22 HA -0.04 0.10 0.75 -0.75 4.36 4.42 2ka6A17 GLN 22 HB2 -0.14 0.06 0.18 -0.04 2.15 2.22 2ka6A17 GLN 22 HB3 -0.08 -0.09 0.06 -0.04 2.02 1.87 2ka6A17 GLN 22 HG2 -0.03 -0.01 -0.00 -0.04 2.40 2.32 2ka6A17 GLN 22 HG3 -0.03 0.03 -0.09 -0.04 2.39 2.25 2ka6A17 GLN 22 HE21 -0.03 0.51 -0.08 -0.04 6.97 7.33 2ka6A17 GLN 22 HE22 -0.01 -0.12 -0.08 -0.04 7.69 7.43 2ka6A17 CYS 23 H -0.13 0.45 0.16 -0.55 8.50 8.43 2ka6A17 CYS 23 HA -0.10 -0.03 0.49 -0.75 4.58 4.18 2ka6A17 CYS 23 HB2 -0.43 0.05 0.03 -0.04 2.97 2.58 2ka6A17 CYS 23 HB3 0.01 0.05 -0.00 -0.04 2.97 2.99 2ka6A17 ARG 24 H -0.01 -0.11 0.20 -0.55 8.46 7.98 2ka6A17 ARG 24 HA 0.00 0.26 0.74 -0.75 4.34 4.59 2ka6A17 ARG 24 HB2 -0.01 -0.09 0.03 -0.04 1.90 1.80 2ka6A17 ARG 24 HB3 -0.00 -0.02 0.05 -0.04 1.80 1.79 2ka6A17 ARG 24 HG2 -0.02 0.11 -0.41 -0.04 1.67 1.31 2ka6A17 ARG 24 HG3 -0.01 -0.05 -0.06 -0.04 1.67 1.50 2ka6A17 ARG 24 HD2 -0.00 -0.11 -0.00 -0.04 3.22 3.07 2ka6A17 ARG 24 HD3 -0.01 0.20 0.02 -0.04 3.22 3.39 2ka6A17 ASN 25 H 0.02 -0.08 0.15 -0.55 8.53 8.07 2ka6A17 ASN 25 HA 0.01 0.05 0.41 -0.75 4.76 4.48 2ka6A17 ASN 25 HB2 0.03 0.02 0.15 -0.04 2.88 3.03 2ka6A17 ASN 25 HB3 0.04 -0.07 0.02 -0.04 2.79 2.73 2ka6A17 ASN 25 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 2ka6A17 ASN 25 HD22 0.02 0.08 -0.08 -0.04 7.74 7.72 2ka6A17 ALA 26 H 0.01 0.13 0.19 -0.55 8.40 8.19 2ka6A17 ALA 26 HA 0.02 0.15 0.44 -0.75 4.34 4.20 2ka6A17 ALA 26 HB3 0.01 0.01 0.10 -0.04 1.41 1.50 2ka6A17 ASN 27 H 0.02 -0.02 -0.29 -0.55 8.53 7.69 2ka6A17 ASN 27 HA 0.01 0.22 0.68 -0.75 4.76 4.92 2ka6A17 ASN 27 HB2 0.01 -0.04 0.05 -0.04 2.88 2.86 2ka6A17 ASN 27 HB3 0.01 0.05 0.09 -0.04 2.79 2.90 2ka6A17 ASN 27 HD21 0.01 0.17 -0.08 -0.04 7.03 7.09 2ka6A17 ASN 27 HD22 0.01 -0.01 -0.14 -0.04 7.74 7.56 2ka6A17 CYS 28 H 0.03 0.25 -0.28 -0.55 8.50 7.96 2ka6A17 CYS 28 HA 0.04 0.00 0.37 -0.75 4.58 4.24 2ka6A17 CYS 28 HB2 0.07 0.11 0.05 -0.04 2.97 3.15 2ka6A17 CYS 28 HB3 0.05 0.01 -0.01 -0.04 2.97 2.97 2ka6A17 SER 29 H 0.02 0.09 0.16 -0.55 8.46 8.18 2ka6A17 SER 29 HA -0.00 0.16 0.33 -0.75 4.49 4.22 2ka6A17 SER 29 HB2 -0.00 0.03 0.12 -0.04 3.95 4.05 2ka6A17 SER 29 HB3 0.01 0.03 0.14 -0.04 3.93 4.06 2ka6A17 LEU 30 H -0.03 -0.04 -0.47 -0.55 8.37 7.29 2ka6A17 LEU 30 HA -0.06 0.21 0.66 -0.75 4.35 4.40 2ka6A17 LEU 30 HB2 -0.17 -0.03 0.09 -0.04 1.64 1.48 2ka6A17 LEU 30 HB3 -0.13 -0.19 0.03 -0.04 1.64 1.30 2ka6A17 LEU 30 HG -0.16 -0.00 -0.03 -0.04 1.64 1.41 2ka6A17 LEU 30 HD13 -0.56 0.01 0.02 -0.04 0.93 0.36 2ka6A17 LEU 30 HD23 -0.09 0.03 0.03 -0.04 0.89 0.81 2ka6A17 PRO 31 HA -0.02 0.17 0.35 -0.51 4.44 4.43 2ka6A17 PRO 31 HB2 -0.02 0.03 0.01 -0.04 2.28 2.26 2ka6A17 PRO 31 HB3 -0.02 0.09 0.10 -0.04 2.02 2.15 2ka6A17 PRO 31 HG2 -0.03 -0.05 0.11 -0.04 2.03 2.03 2ka6A17 PRO 31 HG3 -0.02 0.09 0.10 -0.04 2.03 2.16 2ka6A17 PRO 31 HD2 -0.04 0.03 0.27 -0.04 3.68 3.89 2ka6A17 PRO 31 HD3 -0.03 0.32 0.27 -0.04 3.65 4.17 2ka6A17 SER 32 H -0.04 0.11 -0.15 -0.55 8.46 7.84 2ka6A17 SER 32 HA -0.02 0.13 0.49 -0.75 4.49 4.34 2ka6A17 SER 32 HB2 -0.02 0.03 -0.00 -0.04 3.95 3.92 2ka6A17 SER 32 HB3 -0.03 0.06 0.06 -0.04 3.93 3.99 2ka6A17 CYS 33 H -0.05 0.06 -0.18 -0.55 8.50 7.77 2ka6A17 CYS 33 HA 0.04 0.08 0.33 -0.75 4.58 4.28 2ka6A17 CYS 33 HB2 -0.11 -0.02 0.09 -0.04 2.97 2.89 2ka6A17 CYS 33 HB3 -0.02 0.12 0.07 -0.04 2.97 3.10 2ka6A17 GLN 34 H 0.00 0.36 -0.31 -0.55 8.47 7.98 2ka6A17 GLN 34 HA 0.02 0.09 0.31 -0.75 4.36 4.03 2ka6A17 GLN 34 HB2 0.00 0.11 0.05 -0.04 2.15 2.26 2ka6A17 GLN 34 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 2ka6A17 GLN 34 HG2 0.01 -0.14 -0.05 -0.04 2.40 2.18 2ka6A17 GLN 34 HG3 0.01 0.18 -0.02 -0.04 2.39 2.52 2ka6A17 GLN 34 HE21 0.00 0.63 -0.23 -0.04 6.97 7.33 2ka6A17 GLN 34 HE22 0.00 -0.09 -0.12 -0.04 7.69 7.44 2ka6A17 LYS 35 H 0.00 0.28 -0.37 -0.55 8.42 7.79 2ka6A17 LYS 35 HA 0.01 0.06 0.57 -0.75 4.32 4.21 2ka6A17 LYS 35 HB2 -0.00 0.06 0.12 -0.04 1.87 2.00 2ka6A17 LYS 35 HB3 -0.00 0.10 0.22 -0.04 1.79 2.06 2ka6A17 LYS 35 HG2 -0.00 -0.04 -0.12 -0.04 1.46 1.26 2ka6A17 LYS 35 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 2ka6A17 LYS 35 HD2 -0.01 0.03 0.01 -0.04 1.69 1.67 2ka6A17 LYS 35 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 2ka6A17 LYS 35 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2ka6A17 LYS 35 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2ka6A17 MET 36 H 0.01 0.70 0.07 -0.55 8.47 8.71 2ka6A17 MET 36 HA 0.02 -0.04 0.35 -0.75 4.52 4.09 2ka6A17 MET 36 HB2 0.03 0.09 0.09 -0.04 2.15 2.32 2ka6A17 MET 36 HB3 0.03 -0.01 0.00 -0.04 2.03 2.01 2ka6A17 MET 36 HG2 0.01 0.11 -0.09 -0.04 2.63 2.61 2ka6A17 MET 36 HG3 0.01 -0.05 -0.41 -0.04 2.56 2.08 2ka6A17 MET 36 HE3 -0.01 0.00 0.00 -0.04 2.10 2.06 2ka6A17 LYS 37 H 0.03 0.56 -0.23 -0.55 8.42 8.22 2ka6A17 LYS 37 HA 0.03 0.06 0.46 -0.75 4.32 4.12 2ka6A17 LYS 37 HB2 0.03 0.12 0.09 -0.04 1.87 2.07 2ka6A17 LYS 37 HB3 0.03 -0.01 -0.03 -0.04 1.79 1.73 2ka6A17 LYS 37 HG2 0.03 0.11 -0.03 -0.04 1.46 1.52 2ka6A17 LYS 37 HG3 0.04 -0.07 0.01 -0.04 1.46 1.40 2ka6A17 LYS 37 HD2 0.04 -0.05 -0.19 -0.04 1.69 1.46 2ka6A17 LYS 37 HD3 0.03 0.04 -0.23 -0.04 1.68 1.48 2ka6A17 LYS 37 HE2 0.03 0.08 -0.61 -0.04 2.99 2.45 2ka6A17 LYS 37 HE3 0.06 0.00 -0.14 -0.04 2.99 2.87 2ka6A17 ARG 38 H 0.03 0.34 -0.19 -0.55 8.46 8.09 2ka6A17 ARG 38 HA 0.04 0.02 0.39 -0.75 4.34 4.04 2ka6A17 ARG 38 HB2 0.02 0.11 0.24 -0.04 1.90 2.23 2ka6A17 ARG 38 HB3 0.03 -0.07 0.09 -0.04 1.80 1.81 2ka6A17 ARG 38 HG2 0.02 -0.06 0.06 -0.04 1.67 1.66 2ka6A17 ARG 38 HG3 0.02 0.06 0.12 -0.04 1.67 1.83 2ka6A17 ARG 38 HD2 0.01 0.10 0.06 -0.04 3.22 3.35 2ka6A17 ARG 38 HD3 0.01 -0.08 0.05 -0.04 3.22 3.15 2ka6A17 VAL 39 H 0.04 0.57 -0.20 -0.55 8.24 8.10 2ka6A17 VAL 39 HA 0.09 -0.04 0.44 -0.75 4.13 3.86 2ka6A17 VAL 39 HB 0.03 0.14 0.17 -0.04 2.12 2.42 2ka6A17 VAL 39 HG13 0.04 -0.03 -0.10 -0.04 0.97 0.83 2ka6A17 VAL 39 HG23 0.01 -0.00 -0.03 -0.04 0.95 0.89 2ka6A17 VAL 40 H 0.05 0.70 0.02 -0.55 8.24 8.46 2ka6A17 VAL 40 HA 0.07 -0.07 0.46 -0.75 4.13 3.84 2ka6A17 VAL 40 HB 0.06 0.01 0.13 -0.04 2.12 2.27 2ka6A17 VAL 40 HG13 0.04 0.06 0.04 -0.04 0.97 1.06 2ka6A17 VAL 40 HG23 0.08 -0.02 0.03 -0.04 0.95 1.00 2ka6A17 GLN 41 H 0.04 0.64 -0.11 -0.55 8.47 8.50 2ka6A17 GLN 41 HA 0.01 0.02 0.37 -0.75 4.36 4.00 2ka6A17 GLN 41 HB2 0.04 0.08 0.13 -0.04 2.15 2.36 2ka6A17 GLN 41 HB3 0.02 -0.05 -0.01 -0.04 2.02 1.94 2ka6A17 GLN 41 HG2 0.02 0.14 0.07 -0.04 2.40 2.59 2ka6A17 GLN 41 HG3 0.02 -0.05 -0.04 -0.04 2.39 2.28 2ka6A17 GLN 41 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 2ka6A17 GLN 41 HE22 0.00 -0.01 0.00 -0.04 7.69 7.65 2ka6A17 HIS 42 H 0.09 0.48 -0.26 -0.55 8.41 8.18 2ka6A17 HIS 42 HA 0.02 0.03 0.49 -0.75 4.63 4.41 2ka6A17 HIS 42 HB2 0.01 0.03 0.14 -0.04 3.26 3.40 2ka6A17 HIS 42 HB3 0.01 0.15 0.27 -0.04 3.20 3.59 2ka6A17 HIS 42 HD2 0.01 0.06 0.03 -0.04 6.97 7.02 2ka6A17 HIS 42 HE1 0.00 -0.23 0.02 -0.04 7.75 7.50 2ka6A17 THR 43 H -0.04 0.58 0.04 -0.55 8.28 8.31 2ka6A17 THR 43 HA -0.29 -0.13 0.41 -0.75 4.39 3.62 2ka6A17 THR 43 HB 0.06 0.17 0.18 -0.04 4.32 4.69 2ka6A17 THR 43 HG23 0.10 -0.01 -0.01 -0.04 1.22 1.26 2ka6A17 LYS 44 H -0.03 0.62 -0.21 -0.55 8.42 8.24 2ka6A17 LYS 44 HA 0.01 -0.03 0.39 -0.75 4.32 3.93 2ka6A17 LYS 44 HB2 -0.01 0.16 0.12 -0.04 1.87 2.09 2ka6A17 LYS 44 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.72 2ka6A17 LYS 44 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.42 2ka6A17 LYS 44 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 2ka6A17 LYS 44 HD2 0.01 -0.02 -0.26 -0.04 1.69 1.38 2ka6A17 LYS 44 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 2ka6A17 LYS 44 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2ka6A17 LYS 44 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87 2ka6A17 GLY 45 H -0.13 0.31 -0.47 -0.55 8.43 7.59 2ka6A17 GLY 45 HA2 -0.04 0.12 0.75 -0.51 4.01 4.33 2ka6A17 GLY 45 HA3 -0.05 -0.02 0.28 -0.51 4.01 3.71 2ka6A17 CYS 46 H -0.21 0.24 0.12 -0.55 8.50 8.10 2ka6A17 CYS 46 HA -0.03 -0.00 0.51 -0.75 4.58 4.30 2ka6A17 CYS 46 HB2 -0.59 0.14 0.07 -0.04 2.97 2.55 2ka6A17 CYS 46 HB3 -0.14 0.06 0.21 -0.04 2.97 3.06 2ka6A17 LYS 47 H 0.02 0.13 0.23 -0.55 8.42 8.25 2ka6A17 LYS 47 HA 0.01 0.21 0.65 -0.75 4.32 4.44 2ka6A17 LYS 47 HB2 0.02 -0.04 0.09 -0.04 1.87 1.90 2ka6A17 LYS 47 HB3 0.01 0.02 0.16 -0.04 1.79 1.93 2ka6A17 LYS 47 HG2 0.00 0.09 0.07 -0.04 1.46 1.59 2ka6A17 LYS 47 HG3 0.01 -0.02 0.04 -0.04 1.46 1.44 2ka6A17 LYS 47 HD2 -0.00 0.08 -0.31 -0.04 1.69 1.42 2ka6A17 LYS 47 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.63 2ka6A17 LYS 47 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 2ka6A17 LYS 47 HE3 0.01 -0.03 0.04 -0.04 2.99 2.96 2ka6A17 ARG 48 H 0.04 -0.06 -0.15 -0.55 8.46 7.74 2ka6A17 ARG 48 HA 0.03 0.23 0.69 -0.75 4.34 4.53 2ka6A17 ARG 48 HB2 0.06 -0.21 0.21 -0.04 1.90 1.92 2ka6A17 ARG 48 HB3 0.03 0.04 -0.00 -0.04 1.80 1.83 2ka6A17 ARG 48 HG2 0.03 0.12 -0.04 -0.04 1.67 1.75 2ka6A17 ARG 48 HG3 0.05 -0.09 0.03 -0.04 1.67 1.61 2ka6A17 ARG 48 HD2 0.03 0.06 -0.03 -0.04 3.22 3.24 2ka6A17 ARG 48 HD3 0.04 0.07 0.00 -0.04 3.22 3.29 2ka6A17 LYS 49 H 0.06 0.01 0.08 -0.55 8.42 8.01 2ka6A17 LYS 49 HA 0.04 -0.04 0.32 -0.75 4.32 3.88 2ka6A17 LYS 49 HB2 0.03 -0.12 0.17 -0.04 1.87 1.92 2ka6A17 LYS 49 HB3 0.04 0.03 0.11 -0.04 1.79 1.92 2ka6A17 LYS 49 HG2 0.03 -0.05 -0.48 -0.04 1.46 0.91 2ka6A17 LYS 49 HG3 0.03 0.09 -0.34 -0.04 1.46 1.20 2ka6A17 LYS 49 HD2 0.04 0.17 -0.05 -0.04 1.69 1.81 2ka6A17 LYS 49 HD3 0.07 -0.04 -0.04 -0.04 1.68 1.63 2ka6A17 LYS 49 HE2 0.10 0.09 0.01 -0.04 2.99 3.16 2ka6A17 LYS 49 HE3 0.09 -0.16 0.03 -0.04 2.99 2.91 2ka6A17 THR 50 H 0.01 0.17 0.11 -0.55 8.28 8.03 2ka6A17 THR 50 HA 0.00 0.08 0.35 -0.75 4.39 4.08 2ka6A17 THR 50 HB 0.01 0.10 0.02 -0.04 4.32 4.40 2ka6A17 THR 50 HG23 -0.02 -0.00 0.01 -0.04 1.22 1.17 2ka6A17 ASN 51 H 0.02 0.03 -0.23 -0.55 8.53 7.80 2ka6A17 ASN 51 HA 0.01 0.10 0.47 -0.75 4.76 4.58 2ka6A17 ASN 51 HB2 0.02 -0.05 0.05 -0.04 2.88 2.86 2ka6A17 ASN 51 HB3 0.02 0.08 0.06 -0.04 2.79 2.91 2ka6A17 ASN 51 HD21 0.01 -0.03 0.02 -0.04 7.03 7.00 2ka6A17 ASN 51 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 2ka6A17 GLY 52 H 0.02 0.40 -0.08 -0.55 8.43 8.22 2ka6A17 GLY 52 HA2 0.01 0.12 0.62 -0.51 4.01 4.25 2ka6A17 GLY 52 HA3 0.02 -0.05 0.32 -0.51 4.01 3.79 2ka6A17 GLY 53 H 0.01 0.49 -0.08 -0.55 8.43 8.31 2ka6A17 GLY 53 HA2 0.01 0.06 0.13 -0.51 4.01 3.70 2ka6A17 GLY 53 HA3 0.01 0.17 0.71 -0.51 4.01 4.38 2ka6A17 CYS 54 H 0.02 0.16 -0.06 -0.55 8.50 8.07 2ka6A17 CYS 54 HA 0.01 0.18 0.42 -0.75 4.58 4.43 2ka6A17 CYS 54 HB2 0.06 0.07 0.14 -0.04 2.97 3.20 2ka6A17 CYS 54 HB3 0.06 -0.11 0.17 -0.04 2.97 3.05 2ka6A17 PRO 55 HA -0.01 0.17 0.44 -0.51 4.44 4.53 2ka6A17 PRO 55 HB2 -0.03 0.03 0.02 -0.04 2.28 2.26 2ka6A17 PRO 55 HB3 -0.02 0.11 0.09 -0.04 2.02 2.16 2ka6A17 PRO 55 HG2 -0.05 -0.01 0.03 -0.04 2.03 1.95 2ka6A17 PRO 55 HG3 -0.03 0.10 0.07 -0.04 2.03 2.12 2ka6A17 PRO 55 HD2 -0.03 -0.01 0.24 -0.04 3.68 3.83 2ka6A17 PRO 55 HD3 -0.02 0.33 0.25 -0.04 3.65 4.17 2ka6A17 VAL 56 H -0.02 0.06 -0.20 -0.55 8.24 7.53 2ka6A17 VAL 56 HA -0.02 0.19 0.58 -0.75 4.13 4.13 2ka6A17 VAL 56 HB 0.05 -0.08 0.12 -0.04 2.12 2.17 2ka6A17 VAL 56 HG13 0.03 0.03 -0.01 -0.04 0.97 0.98 2ka6A17 VAL 56 HG23 -0.22 0.03 0.03 -0.04 0.95 0.74 2ka6A17 CYS 57 H 0.11 0.08 -0.01 -0.55 8.50 8.13 2ka6A17 CYS 57 HA -0.01 0.11 0.37 -0.75 4.58 4.28 2ka6A17 CYS 57 HB2 0.04 -0.07 0.12 -0.04 2.97 3.02 2ka6A17 CYS 57 HB3 -0.01 0.08 0.07 -0.04 2.97 3.08 2ka6A17 LYS 58 H -0.01 0.26 -0.33 -0.55 8.42 7.78 2ka6A17 LYS 58 HA -0.06 0.02 0.33 -0.75 4.32 3.86 2ka6A17 LYS 58 HB2 -0.01 -0.02 -0.02 -0.04 1.87 1.77 2ka6A17 LYS 58 HB3 -0.02 0.11 -0.05 -0.04 1.79 1.79 2ka6A17 LYS 58 HG2 -0.02 0.02 -0.09 -0.04 1.46 1.33 2ka6A17 LYS 58 HG3 -0.02 -0.05 0.07 -0.04 1.46 1.41 2ka6A17 LYS 58 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2ka6A17 LYS 58 HD3 -0.01 0.05 -0.09 -0.04 1.68 1.60 2ka6A17 LYS 58 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2ka6A17 LYS 58 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2ka6A17 GLN 59 H -0.04 0.28 -0.68 -0.55 8.47 7.49 2ka6A17 GLN 59 HA -0.04 0.07 0.63 -0.75 4.36 4.26 2ka6A17 GLN 59 HB2 -0.03 0.15 0.14 -0.04 2.15 2.37 2ka6A17 GLN 59 HB3 -0.03 0.07 0.21 -0.04 2.02 2.23 2ka6A17 GLN 59 HG2 -0.04 -0.05 -0.10 -0.04 2.40 2.17 2ka6A17 GLN 59 HG3 -0.04 -0.04 0.08 -0.04 2.39 2.35 2ka6A17 GLN 59 HE21 -0.03 0.01 0.01 -0.04 6.97 6.91 2ka6A17 GLN 59 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 2ka6A17 LEU 60 H -0.07 0.47 0.07 -0.55 8.37 8.29 2ka6A17 LEU 60 HA -0.05 0.04 0.41 -0.75 4.35 3.99 2ka6A17 LEU 60 HB2 -0.22 0.06 0.13 -0.04 1.64 1.57 2ka6A17 LEU 60 HB3 -0.11 -0.03 -0.07 -0.04 1.64 1.38 2ka6A17 LEU 60 HG -0.00 -0.01 -0.02 -0.04 1.64 1.57 2ka6A17 LEU 60 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 2ka6A17 LEU 60 HD23 0.04 0.01 -0.09 -0.04 0.89 0.81 2ka6A17 ILE 61 H -0.24 0.45 -0.13 -0.55 8.25 7.78 2ka6A17 ILE 61 HA -0.26 -0.01 0.32 -0.75 4.18 3.48 2ka6A17 ILE 61 HB -0.18 0.09 0.04 -0.04 1.89 1.81 2ka6A17 ILE 61 HG12 -1.42 -0.04 -0.00 -0.04 1.49 -0.01 2ka6A17 ILE 61 HG13 -0.67 0.10 0.08 -0.04 1.21 0.68 2ka6A17 ILE 61 HG23 -0.08 0.00 -0.05 -0.04 0.93 0.76 2ka6A17 ILE 61 HD13 -0.28 -0.01 -0.05 -0.04 0.88 0.51 2ka6A17 ALA 62 H -0.07 0.28 -0.43 -0.55 8.40 7.64 2ka6A17 ALA 62 HA 0.01 0.04 0.46 -0.75 4.34 4.11 2ka6A17 ALA 62 HB3 -0.02 0.06 0.13 -0.04 1.41 1.54 2ka6A17 LEU 63 H -0.04 0.50 -0.09 -0.55 8.37 8.19 2ka6A17 LEU 63 HA -0.03 0.00 0.33 -0.75 4.35 3.90 2ka6A17 LEU 63 HB2 -0.04 0.14 0.17 -0.04 1.64 1.87 2ka6A17 LEU 63 HB3 -0.01 0.06 0.13 -0.04 1.64 1.77 2ka6A17 LEU 63 HG -0.07 -0.02 0.04 -0.04 1.64 1.55 2ka6A17 LEU 63 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 2ka6A17 LEU 63 HD23 0.00 -0.02 -0.16 -0.04 0.89 0.67 2ka6A17 CYS 64 H 0.01 0.60 -0.21 -0.55 8.50 8.35 2ka6A17 CYS 64 HA 0.13 -0.01 0.46 -0.75 4.58 4.41 2ka6A17 CYS 64 HB2 0.04 0.12 0.06 -0.04 2.97 3.15 2ka6A17 CYS 64 HB3 0.16 -0.11 -0.11 -0.04 2.97 2.87 2ka6A17 CYS 65 H 0.07 0.64 -0.08 -0.55 8.50 8.58 2ka6A17 CYS 65 HA 0.09 -0.03 0.40 -0.75 4.58 4.29 2ka6A17 CYS 65 HB2 0.08 0.13 0.23 -0.04 2.97 3.36 2ka6A17 CYS 65 HB3 0.07 -0.02 0.02 -0.04 2.97 2.99 2ka6A17 TYR 66 H 0.21 0.58 -0.17 -0.55 8.29 8.36 2ka6A17 TYR 66 HA 0.03 0.01 0.31 -0.75 4.56 4.16 2ka6A17 TYR 66 HB2 0.03 0.08 0.09 -0.04 3.06 3.22 2ka6A17 TYR 66 HB3 0.05 0.11 0.03 -0.04 2.98 3.13 2ka6A17 TYR 66 HD2 0.02 0.01 -0.06 -0.04 7.15 7.08 2ka6A17 TYR 66 HE2 0.00 0.01 0.00 -0.04 6.85 6.82 2ka6A17 HIS 67 H 0.26 0.26 -0.50 -0.55 8.41 7.88 2ka6A17 HIS 67 HA 0.09 0.08 0.67 -0.75 4.63 4.71 2ka6A17 HIS 67 HB2 0.11 -0.01 0.08 -0.04 3.26 3.40 2ka6A17 HIS 67 HB3 0.09 0.12 0.23 -0.04 3.20 3.60 2ka6A17 HIS 67 HD2 0.07 -0.00 -0.05 -0.04 6.97 6.94 2ka6A17 HIS 67 HE1 0.07 -0.01 -0.01 -0.04 7.75 7.75 2ka6A17 ALA 68 H 0.16 0.73 0.20 -0.55 8.40 8.94 2ka6A17 ALA 68 HA -0.04 -0.05 0.34 -0.75 4.34 3.84 2ka6A17 ALA 68 HB3 0.10 -0.03 0.08 -0.04 1.41 1.53 2ka6A17 LYS 69 H 0.00 0.48 -0.28 -0.55 8.42 8.08 2ka6A17 LYS 69 HA -0.02 0.05 0.41 -0.75 4.32 4.01 2ka6A17 LYS 69 HB2 -0.04 0.03 0.00 -0.04 1.87 1.83 2ka6A17 LYS 69 HB3 -0.03 -0.02 -0.04 -0.04 1.79 1.66 2ka6A17 LYS 69 HG2 -0.00 -0.02 0.00 -0.04 1.46 1.40 2ka6A17 LYS 69 HG3 0.01 0.10 -0.00 -0.04 1.46 1.54 2ka6A17 LYS 69 HD2 0.00 -0.07 -0.08 -0.04 1.69 1.50 2ka6A17 LYS 69 HD3 -0.07 0.02 -0.06 -0.04 1.68 1.53 2ka6A17 LYS 69 HE2 -0.05 -0.04 -0.03 -0.04 2.99 2.83 2ka6A17 LYS 69 HE3 -0.03 0.04 -0.03 -0.04 2.99 2.93 2ka6A17 HIS 70 H -0.02 0.24 -0.24 -0.55 8.41 7.85 2ka6A17 HIS 70 HA -0.08 0.09 0.63 -0.75 4.63 4.51 2ka6A17 HIS 70 HB2 -0.11 -0.03 0.06 -0.04 3.26 3.14 2ka6A17 HIS 70 HB3 -0.16 0.08 0.13 -0.04 3.20 3.21 2ka6A17 HIS 70 HD2 -0.06 0.01 0.03 -0.04 6.97 6.90 2ka6A17 HIS 70 HE1 -0.02 -0.05 -0.03 -0.04 7.75 7.61 2ka6A17 CYS 71 H -0.19 0.33 0.03 -0.55 8.50 8.11 2ka6A17 CYS 71 HA -0.15 -0.08 0.38 -0.75 4.58 3.97 2ka6A17 CYS 71 HB2 -0.61 0.04 -0.04 -0.04 2.97 2.32 2ka6A17 CYS 71 HB3 -0.10 0.08 0.01 -0.04 2.97 2.91 2ka6A17 GLN 72 H -0.08 -0.06 0.20 -0.55 8.47 7.99 2ka6A17 GLN 72 HA -0.08 0.25 0.70 -0.75 4.36 4.46 2ka6A17 GLN 72 HB2 -0.10 -0.07 0.04 -0.04 2.15 1.98 2ka6A17 GLN 72 HB3 -0.08 -0.04 0.12 -0.04 2.02 1.98 2ka6A17 GLN 72 HG2 -0.11 -0.00 -0.02 -0.04 2.40 2.22 2ka6A17 GLN 72 HG3 -0.16 0.27 -0.55 -0.04 2.39 1.90 2ka6A17 GLN 72 HE21 -0.40 0.57 0.06 -0.04 6.97 7.15 2ka6A17 GLN 72 HE22 -0.27 -0.12 0.01 -0.04 7.69 7.27 2ka6A17 GLU 73 H -0.01 -0.04 0.12 -0.55 8.60 8.13 2ka6A17 GLU 73 HA -0.00 0.16 0.67 -0.75 4.29 4.36 2ka6A17 GLU 73 HB2 0.02 0.05 0.08 -0.04 2.09 2.20 2ka6A17 GLU 73 HB3 0.05 -0.01 0.08 -0.04 1.99 2.07 2ka6A17 GLU 73 HG2 0.03 0.10 -0.04 -0.04 2.34 2.39 2ka6A17 GLU 73 HG3 0.03 -0.36 -0.05 -0.04 2.34 1.92 2ka6A17 ASN 74 H 0.02 0.15 0.17 -0.55 8.53 8.32 2ka6A17 ASN 74 HA 0.05 0.22 0.66 -0.75 4.76 4.93 2ka6A17 ASN 74 HB2 0.02 -0.02 0.06 -0.04 2.88 2.91 2ka6A17 ASN 74 HB3 0.05 0.04 0.12 -0.04 2.79 2.96 2ka6A17 ASN 74 HD21 0.01 -0.04 0.02 -0.04 7.03 6.98 2ka6A17 ASN 74 HD22 -0.00 0.07 -0.02 -0.04 7.74 7.74 2ka6A17 LYS 75 H 0.03 -0.04 -0.06 -0.55 8.42 7.79 2ka6A17 LYS 75 HA 0.02 0.24 0.66 -0.75 4.32 4.48 2ka6A17 LYS 75 HB2 0.02 -0.05 -0.00 -0.04 1.87 1.79 2ka6A17 LYS 75 HB3 0.01 0.05 0.10 -0.04 1.79 1.91 2ka6A17 LYS 75 HG2 0.01 0.09 -0.07 -0.04 1.46 1.45 2ka6A17 LYS 75 HG3 0.02 -0.13 -0.24 -0.04 1.46 1.07 2ka6A17 LYS 75 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.61 2ka6A17 LYS 75 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 2ka6A17 LYS 75 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 2ka6A17 LYS 75 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2ka6A17 CYS 76 H 0.04 0.02 -0.29 -0.55 8.50 7.73 2ka6A17 CYS 76 HA 0.04 0.05 0.31 -0.75 4.58 4.23 2ka6A17 CYS 76 HB2 0.08 0.01 -0.02 -0.04 2.97 3.00 2ka6A17 CYS 76 HB3 0.08 0.03 -0.03 -0.04 2.97 3.01 2ka6A17 PRO 77 HA 0.00 0.17 0.34 -0.51 4.44 4.45 2ka6A17 PRO 77 HB2 -0.01 0.06 -0.08 -0.04 2.28 2.21 2ka6A17 PRO 77 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 2ka6A17 PRO 77 HG2 -0.02 -0.05 0.09 -0.04 2.03 2.01 2ka6A17 PRO 77 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 2ka6A17 PRO 77 HD2 0.01 -0.01 0.20 -0.04 3.68 3.84 2ka6A17 PRO 77 HD3 0.01 0.18 0.19 -0.04 3.65 3.98 2ka6A17 VAL 78 H 0.00 0.01 -0.22 -0.55 8.24 7.49 2ka6A17 VAL 78 HA 0.03 0.18 0.48 -0.75 4.13 4.07 2ka6A17 VAL 78 HB 0.03 -0.07 0.08 -0.04 2.12 2.11 2ka6A17 VAL 78 HG13 0.10 -0.06 -0.06 -0.04 0.97 0.90 2ka6A17 VAL 78 HG23 -0.07 0.03 -0.05 -0.04 0.95 0.83 2ka6A17 PRO 79 HA -0.04 0.18 0.28 -0.51 4.44 4.35 2ka6A17 PRO 79 HB2 -0.22 0.01 -0.01 -0.04 2.28 2.02 2ka6A17 PRO 79 HB3 -0.06 0.12 0.10 -0.04 2.02 2.14 2ka6A17 PRO 79 HG2 0.12 -0.09 0.09 -0.04 2.03 2.10 2ka6A17 PRO 79 HG3 0.02 0.11 0.09 -0.04 2.03 2.22 2ka6A17 PRO 79 HD2 0.09 -0.00 0.23 -0.04 3.68 3.95 2ka6A17 PRO 79 HD3 0.02 0.39 0.29 -0.04 3.65 4.32 2ka6A17 PHE 80 H 0.21 0.12 -0.17 -0.55 8.34 7.94 2ka6A17 PHE 80 HA 0.03 0.14 0.51 -0.75 4.62 4.56 2ka6A17 PHE 80 HB2 0.03 -0.01 0.01 -0.04 3.15 3.14 2ka6A17 PHE 80 HB3 0.04 0.01 -0.05 -0.04 3.06 3.03 2ka6A17 PHE 80 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.24 2ka6A17 PHE 80 HE2 0.01 0.03 -0.05 -0.04 7.38 7.33 2ka6A17 PHE 80 HZ 0.00 0.04 -0.04 -0.04 7.32 7.28 2ka6A17 CYS 81 H 0.16 0.17 -0.33 -0.55 8.50 7.95 2ka6A17 CYS 81 HA 0.18 0.04 0.28 -0.75 4.58 4.33 2ka6A17 CYS 81 HB2 0.21 -0.04 0.07 -0.04 2.97 3.17 2ka6A17 CYS 81 HB3 0.13 0.18 0.07 -0.04 2.97 3.31 2ka6A17 LEU 82 H 0.08 0.27 -0.24 -0.55 8.37 7.94 2ka6A17 LEU 82 HA 0.10 0.09 0.27 -0.75 4.35 4.05 2ka6A17 LEU 82 HB2 0.02 0.08 0.02 -0.04 1.64 1.72 2ka6A17 LEU 82 HB3 0.06 0.03 -0.02 -0.04 1.64 1.66 2ka6A17 LEU 82 HG 0.06 -0.12 -0.03 -0.04 1.64 1.51 2ka6A17 LEU 82 HD13 0.01 0.07 -0.08 -0.04 0.93 0.89 2ka6A17 LEU 82 HD23 0.05 0.01 -0.14 -0.04 0.89 0.76 2ka6A17 ASN 83 H 0.05 0.19 -0.34 -0.55 8.53 7.88 2ka6A17 ASN 83 HA 0.05 0.06 0.44 -0.75 4.76 4.55 2ka6A17 ASN 83 HB2 0.02 0.05 0.14 -0.04 2.88 3.05 2ka6A17 ASN 83 HB3 0.03 -0.03 0.01 -0.04 2.79 2.76 2ka6A17 ASN 83 HD21 -0.16 0.35 0.15 -0.04 7.03 7.33 2ka6A17 ASN 83 HD22 -0.14 -0.03 0.01 -0.04 7.74 7.55 2ka6A17 ILE 84 H 0.13 0.59 -0.06 -0.55 8.25 8.37 2ka6A17 ILE 84 HA 0.10 -0.01 0.45 -0.75 4.18 3.97 2ka6A17 ILE 84 HB 0.13 0.06 0.10 -0.04 1.89 2.14 2ka6A17 ILE 84 HG12 0.13 -0.03 -0.01 -0.04 1.49 1.53 2ka6A17 ILE 84 HG13 0.23 0.04 0.03 -0.04 1.21 1.47 2ka6A17 ILE 84 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.83 2ka6A17 ILE 84 HD13 0.15 -0.04 -0.20 -0.04 0.88 0.74 2ka6A17 LYS 85 H 0.08 0.72 0.02 -0.55 8.42 8.68 2ka6A17 LYS 85 HA 0.01 0.06 0.28 -0.75 4.32 3.91 2ka6A17 LYS 85 HB2 -0.05 0.11 0.03 -0.04 1.87 1.92 2ka6A17 LYS 85 HB3 0.01 -0.02 0.08 -0.04 1.79 1.82 2ka6A17 LYS 85 HG2 0.06 0.02 -0.04 -0.04 1.46 1.45 2ka6A17 LYS 85 HG3 -0.05 0.02 -0.11 -0.04 1.46 1.28 2ka6A17 LYS 85 HD2 -0.01 0.04 -0.18 -0.04 1.69 1.50 2ka6A17 LYS 85 HD3 -0.09 0.01 -0.22 -0.04 1.68 1.35 2ka6A17 LYS 85 HE2 -0.03 -0.31 -0.56 -0.04 2.99 2.05 2ka6A17 LYS 85 HE3 -0.02 0.20 -0.31 -0.04 2.99 2.82 2ka6A17 HIS 86 H 0.14 0.30 -0.41 -0.55 8.41 7.89 2ka6A17 HIS 86 HA 0.00 0.04 0.42 -0.75 4.63 4.35 2ka6A17 HIS 86 HB2 0.01 0.17 0.16 -0.04 3.26 3.57 2ka6A17 HIS 86 HB3 0.01 -0.04 -0.03 -0.04 3.20 3.09 2ka6A17 HIS 86 HD2 0.00 0.19 0.04 -0.04 6.97 7.16 2ka6A17 HIS 86 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 2ka6A17 LYS 87 H 0.11 0.44 -0.09 -0.55 8.42 8.33 2ka6A17 LYS 87 HA 0.06 0.01 0.42 -0.75 4.32 4.06 2ka6A17 LYS 87 HB2 0.07 0.10 0.16 -0.04 1.87 2.15 2ka6A17 LYS 87 HB3 0.06 0.03 0.16 -0.04 1.79 1.99 2ka6A17 LYS 87 HG2 0.04 -0.03 -0.04 -0.04 1.46 1.38 2ka6A17 LYS 87 HG3 0.04 -0.01 0.04 -0.04 1.46 1.49 2ka6A17 LYS 87 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.64 2ka6A17 LYS 87 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 2ka6A17 LYS 87 HE2 0.07 0.06 -0.03 -0.04 2.99 3.04 2ka6A17 LYS 87 HE3 0.06 -0.05 -0.03 -0.04 2.99 2.92 2ka6A17 LEU 88 H 0.04 0.69 -0.01 -0.55 8.37 8.55 2ka6A17 LEU 88 HA 0.02 -0.03 0.34 -0.75 4.35 3.93 2ka6A17 LEU 88 HB2 0.02 0.15 0.02 -0.04 1.64 1.78 2ka6A17 LEU 88 HB3 0.00 0.02 -0.01 -0.04 1.64 1.62 2ka6A17 LEU 88 HG 0.02 -0.04 0.02 -0.04 1.64 1.60 2ka6A17 LEU 88 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 2ka6A17 LEU 88 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 2ka6A17 ARG 89 H 0.00 0.31 -0.45 -0.55 8.46 7.76 2ka6A17 ARG 89 HA -0.01 0.09 0.68 -0.75 4.34 4.34 2ka6A17 ARG 89 HB2 -0.05 0.10 0.09 -0.04 1.90 2.00 2ka6A17 ARG 89 HB3 -0.04 -0.08 0.08 -0.04 1.80 1.72 2ka6A17 ARG 89 HG2 -0.04 0.09 0.01 -0.04 1.67 1.69 2ka6A17 ARG 89 HG3 -0.08 -0.04 0.02 -0.04 1.67 1.54 2ka6A17 ARG 89 HD2 -0.03 0.01 -0.07 -0.04 3.22 3.09 2ka6A17 ARG 89 HD3 -0.05 0.05 -0.01 -0.04 3.22 3.17 2ka6A17 GLN 90 H 0.02 0.28 -0.10 -0.55 8.47 8.13 2ka6A17 GLN 90 HA 0.02 0.12 0.77 -0.75 4.36 4.51 2ka6A17 GLN 90 HB2 0.06 0.08 0.10 -0.04 2.15 2.35 2ka6A17 GLN 90 HB3 0.04 -0.09 0.07 -0.04 2.02 2.00 2ka6A17 GLN 90 HG2 0.04 -0.03 -0.04 -0.04 2.40 2.33 2ka6A17 GLN 90 HG3 0.04 0.06 -0.09 -0.04 2.39 2.36 2ka6A17 GLN 90 HE21 0.05 -0.01 -0.00 -0.04 6.97 6.96 2ka6A17 GLN 90 HE22 0.07 -0.05 -0.02 -0.04 7.69 7.65 2ka6A17 GLN 91 H 0.02 0.55 0.10 -0.55 8.47 8.60 2ka6A17 GLN 91 HA 0.02 -0.01 0.39 -0.75 4.36 4.00 2ka6A17 GLN 91 HB2 0.02 -0.08 -0.00 -0.04 2.15 2.04 2ka6A17 GLN 91 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 2ka6A17 GLN 91 HG2 0.01 0.18 0.03 -0.04 2.40 2.58 2ka6A17 GLN 91 HG3 0.01 -0.04 -0.11 -0.04 2.39 2.21 2ka6A17 GLN 91 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.86 2ka6A17 GLN 91 HE22 0.01 -0.06 -0.04 -0.04 7.69 7.57 2ka6A17 GLN 92 H 0.01 0.23 -0.38 -0.55 8.47 7.78 2ka6A17 GLN 92 HA 0.01 0.16 0.47 -0.75 4.36 4.24 2ka6A17 GLN 92 HB2 0.00 0.04 -0.04 -0.04 2.15 2.11 2ka6A17 GLN 92 HB3 0.00 -0.02 0.01 -0.04 2.02 1.98 2ka6A17 GLN 92 HG2 0.01 0.01 -0.06 -0.04 2.40 2.32 2ka6A17 GLN 92 HG3 0.01 -0.00 -0.53 -0.04 2.39 1.82 2ka6A17 GLN 92 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 2ka6A17 GLN 92 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60