============================================================================= 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 34.480 -27.838 16.112 -99.200 -91.000 HIS 42 0.900 35.235 -12.311 3.003 -99.200 -91.000 TYR 66 0.840 50.395 -16.742 17.526 -99.200 -91.000 HIS 67 0.900 48.013 -24.581 13.031 -99.200 -91.000 HIS 70 0.900 54.865 -21.690 17.182 -99.200 -91.000 PHE 80 1.000 44.006 -19.079 2.866 -99.200 -91.000 HIS 86 0.900 53.143 -26.397 0.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ka6A15 SER 1 HA 0.01 -0.08 0.15 -0.75 4.49 3.82 2ka6A15 SER 1 HB2 0.01 -0.10 0.03 -0.04 3.95 3.84 2ka6A15 SER 1 HB3 0.00 0.04 0.03 -0.04 3.93 3.97 2ka6A15 PRO 2 HA 0.00 0.16 0.46 -0.51 4.44 4.55 2ka6A15 PRO 2 HB2 0.01 0.04 0.12 -0.04 2.28 2.41 2ka6A15 PRO 2 HB3 0.00 0.09 0.12 -0.04 2.02 2.20 2ka6A15 PRO 2 HG2 0.01 -0.19 0.20 -0.04 2.03 2.01 2ka6A15 PRO 2 HG3 0.01 0.12 0.12 -0.04 2.03 2.23 2ka6A15 PRO 2 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 2ka6A15 PRO 2 HD3 0.00 0.28 0.17 -0.04 3.65 4.06 2ka6A15 GLN 3 H 0.01 0.20 0.12 -0.55 8.47 8.25 2ka6A15 GLN 3 HA 0.02 0.11 0.50 -0.75 4.36 4.23 2ka6A15 GLN 3 HB2 0.02 0.01 0.10 -0.04 2.15 2.24 2ka6A15 GLN 3 HB3 0.03 0.03 0.04 -0.04 2.02 2.08 2ka6A15 GLN 3 HG2 0.02 0.05 0.04 -0.04 2.40 2.47 2ka6A15 GLN 3 HG3 0.02 0.03 0.05 -0.04 2.39 2.44 2ka6A15 GLN 3 HE21 0.01 0.03 0.06 -0.04 6.97 7.03 2ka6A15 GLN 3 HE22 0.01 0.04 0.05 -0.04 7.69 7.75 2ka6A15 GLU 4 H 0.01 0.07 -0.37 -0.55 8.60 7.77 2ka6A15 GLU 4 HA 0.03 0.03 0.34 -0.75 4.29 3.94 2ka6A15 GLU 4 HB2 0.01 -0.02 -0.07 -0.04 2.09 1.98 2ka6A15 GLU 4 HB3 0.01 0.05 -0.04 -0.04 1.99 1.97 2ka6A15 GLU 4 HG2 0.02 0.02 0.01 -0.04 2.34 2.34 2ka6A15 GLU 4 HG3 0.01 -0.06 0.00 -0.04 2.34 2.25 2ka6A15 SER 5 H 0.01 0.40 -0.49 -0.55 8.46 7.83 2ka6A15 SER 5 HA 0.00 0.01 0.32 -0.75 4.49 4.08 2ka6A15 SER 5 HB2 -0.00 -0.06 0.06 -0.04 3.95 3.91 2ka6A15 SER 5 HB3 0.00 0.21 0.18 -0.04 3.93 4.28 2ka6A15 ARG 6 H 0.01 0.27 -0.26 -0.55 8.46 7.92 2ka6A15 ARG 6 HA -0.02 0.04 0.46 -0.75 4.34 4.08 2ka6A15 ARG 6 HB2 0.01 0.12 0.18 -0.04 1.90 2.17 2ka6A15 ARG 6 HB3 -0.01 -0.01 0.05 -0.04 1.80 1.79 2ka6A15 ARG 6 HG2 0.00 0.06 0.10 -0.04 1.67 1.79 2ka6A15 ARG 6 HG3 0.00 0.00 0.06 -0.04 1.67 1.69 2ka6A15 ARG 6 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 2ka6A15 ARG 6 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 2ka6A15 ARG 7 H 0.03 0.40 -0.03 -0.55 8.46 8.31 2ka6A15 ARG 7 HA 0.07 0.02 0.37 -0.75 4.34 4.04 2ka6A15 ARG 7 HB2 0.06 0.04 0.15 -0.04 1.90 2.12 2ka6A15 ARG 7 HB3 0.13 0.01 0.02 -0.04 1.80 1.92 2ka6A15 ARG 7 HG2 0.19 -0.00 0.02 -0.04 1.67 1.84 2ka6A15 ARG 7 HG3 0.07 0.10 0.07 -0.04 1.67 1.88 2ka6A15 ARG 7 HD2 0.05 -0.07 -0.18 -0.04 3.22 2.98 2ka6A15 ARG 7 HD3 0.08 0.02 -0.04 -0.04 3.22 3.24 2ka6A15 LEU 8 H 0.02 0.72 -0.07 -0.55 8.37 8.49 2ka6A15 LEU 8 HA 0.02 0.02 0.45 -0.75 4.35 4.08 2ka6A15 LEU 8 HB2 0.01 0.12 0.07 -0.04 1.64 1.80 2ka6A15 LEU 8 HB3 0.01 -0.04 0.04 -0.04 1.64 1.61 2ka6A15 LEU 8 HG 0.02 0.03 0.06 -0.04 1.64 1.71 2ka6A15 LEU 8 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 2ka6A15 LEU 8 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2ka6A15 SER 9 H -0.01 0.41 -0.28 -0.55 8.46 8.03 2ka6A15 SER 9 HA -0.02 0.00 0.51 -0.75 4.49 4.23 2ka6A15 SER 9 HB2 -0.02 0.13 0.19 -0.04 3.95 4.22 2ka6A15 SER 9 HB3 -0.03 0.12 0.23 -0.04 3.93 4.21 2ka6A15 ILE 10 H -0.07 0.63 -0.03 -0.55 8.25 8.24 2ka6A15 ILE 10 HA -0.12 -0.03 0.41 -0.75 4.18 3.69 2ka6A15 ILE 10 HB -0.26 0.19 0.19 -0.04 1.89 1.96 2ka6A15 ILE 10 HG12 -0.24 -0.06 0.03 -0.04 1.49 1.17 2ka6A15 ILE 10 HG13 -0.14 0.07 0.08 -0.04 1.21 1.17 2ka6A15 ILE 10 HG23 -0.72 -0.02 -0.06 -0.04 0.93 0.09 2ka6A15 ILE 10 HD13 -0.26 -0.02 -0.13 -0.04 0.88 0.42 2ka6A15 GLN 11 H -0.01 0.49 -0.22 -0.55 8.47 8.18 2ka6A15 GLN 11 HA 0.06 -0.01 0.43 -0.75 4.36 4.09 2ka6A15 GLN 11 HB2 0.03 0.19 0.17 -0.04 2.15 2.49 2ka6A15 GLN 11 HB3 0.04 -0.05 0.06 -0.04 2.02 2.03 2ka6A15 GLN 11 HG2 0.12 0.16 0.07 -0.04 2.40 2.71 2ka6A15 GLN 11 HG3 0.06 -0.02 0.01 -0.04 2.39 2.40 2ka6A15 GLN 11 HE21 0.15 0.02 -0.03 -0.04 6.97 7.07 2ka6A15 GLN 11 HE22 0.11 0.02 -0.02 -0.04 7.69 7.76 2ka6A15 ARG 12 H -0.01 0.43 -0.27 -0.55 8.46 8.06 2ka6A15 ARG 12 HA -0.00 0.00 0.51 -0.75 4.34 4.10 2ka6A15 ARG 12 HB2 -0.02 0.14 0.18 -0.04 1.90 2.16 2ka6A15 ARG 12 HB3 -0.02 -0.09 0.09 -0.04 1.80 1.74 2ka6A15 ARG 12 HG2 -0.01 0.24 0.15 -0.04 1.67 2.01 2ka6A15 ARG 12 HG3 -0.01 -0.04 0.06 -0.04 1.67 1.63 2ka6A15 ARG 12 HD2 -0.00 -0.06 0.04 -0.04 3.22 3.16 2ka6A15 ARG 12 HD3 0.00 -0.03 -0.05 -0.04 3.22 3.10 2ka6A15 CYS 13 H -0.03 0.49 -0.10 -0.55 8.50 8.31 2ka6A15 CYS 13 HA -0.02 -0.04 0.47 -0.75 4.58 4.24 2ka6A15 CYS 13 HB2 -0.05 0.18 0.19 -0.04 2.97 3.25 2ka6A15 CYS 13 HB3 -0.03 -0.07 0.06 -0.04 2.97 2.89 2ka6A15 ILE 14 H -0.00 0.61 -0.08 -0.55 8.25 8.23 2ka6A15 ILE 14 HA 0.01 -0.02 0.43 -0.75 4.18 3.85 2ka6A15 ILE 14 HB 0.08 0.13 0.21 -0.04 1.89 2.27 2ka6A15 ILE 14 HG12 0.13 0.01 0.04 -0.04 1.49 1.63 2ka6A15 ILE 14 HG13 0.02 0.05 0.05 -0.04 1.21 1.29 2ka6A15 ILE 14 HG23 0.15 -0.02 -0.06 -0.04 0.93 0.97 2ka6A15 ILE 14 HD13 0.22 -0.01 -0.13 -0.04 0.88 0.92 2ka6A15 GLN 15 H 0.02 0.63 -0.08 -0.55 8.47 8.50 2ka6A15 GLN 15 HA 0.03 -0.00 0.42 -0.75 4.36 4.05 2ka6A15 GLN 15 HB2 0.01 0.14 0.19 -0.04 2.15 2.45 2ka6A15 GLN 15 HB3 0.02 -0.06 0.05 -0.04 2.02 2.00 2ka6A15 GLN 15 HG2 0.04 0.13 0.10 -0.04 2.40 2.63 2ka6A15 GLN 15 HG3 0.02 -0.02 0.03 -0.04 2.39 2.39 2ka6A15 GLN 15 HE21 0.03 0.00 0.02 -0.04 6.97 6.98 2ka6A15 GLN 15 HE22 0.04 -0.00 0.01 -0.04 7.69 7.69 2ka6A15 SER 16 H -0.00 0.52 -0.25 -0.55 8.46 8.18 2ka6A15 SER 16 HA -0.03 -0.03 0.44 -0.75 4.49 4.11 2ka6A15 SER 16 HB2 -0.02 0.17 0.18 -0.04 3.95 4.24 2ka6A15 SER 16 HB3 -0.03 -0.17 -0.04 -0.04 3.93 3.64 2ka6A15 LEU 17 H 0.00 0.66 -0.06 -0.55 8.37 8.42 2ka6A15 LEU 17 HA 0.02 -0.01 0.47 -0.75 4.35 4.09 2ka6A15 LEU 17 HB2 -0.00 0.01 0.10 -0.04 1.64 1.70 2ka6A15 LEU 17 HB3 -0.01 0.10 0.15 -0.04 1.64 1.83 2ka6A15 LEU 17 HG 0.00 -0.01 -0.12 -0.04 1.64 1.47 2ka6A15 LEU 17 HD13 0.02 -0.02 0.03 -0.04 0.93 0.93 2ka6A15 LEU 17 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 2ka6A15 VAL 18 H -0.01 0.64 -0.08 -0.55 8.24 8.24 2ka6A15 VAL 18 HA -0.04 -0.02 0.39 -0.75 4.13 3.71 2ka6A15 VAL 18 HB -0.00 0.10 0.18 -0.04 2.12 2.35 2ka6A15 VAL 18 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2ka6A15 VAL 18 HG23 -0.17 -0.01 0.02 -0.04 0.95 0.75 2ka6A15 HIS 19 H 0.11 0.58 -0.15 -0.55 8.41 8.41 2ka6A15 HIS 19 HA -0.01 0.03 0.48 -0.75 4.63 4.38 2ka6A15 HIS 19 HB2 -0.00 0.04 0.14 -0.04 3.26 3.41 2ka6A15 HIS 19 HB3 -0.01 0.09 0.23 -0.04 3.20 3.47 2ka6A15 HIS 19 HD2 -0.00 0.03 0.02 -0.04 6.97 6.98 2ka6A15 HIS 19 HE1 -0.00 -0.08 -0.01 -0.04 7.75 7.62 2ka6A15 ALA 20 H 0.15 0.59 -0.05 -0.55 8.40 8.54 2ka6A15 ALA 20 HA 0.13 -0.07 0.32 -0.75 4.34 3.96 2ka6A15 ALA 20 HB3 0.06 -0.00 0.09 -0.04 1.41 1.52 2ka6A15 CYS 21 H 0.02 0.42 -0.36 -0.55 8.50 8.04 2ka6A15 CYS 21 HA 0.01 0.02 0.45 -0.75 4.58 4.31 2ka6A15 CYS 21 HB2 -0.01 0.08 0.03 -0.04 2.97 3.03 2ka6A15 CYS 21 HB3 -0.01 0.16 -0.13 -0.04 2.97 2.95 2ka6A15 GLN 22 H -0.05 0.32 -0.24 -0.55 8.47 7.95 2ka6A15 GLN 22 HA -0.04 0.10 0.72 -0.75 4.36 4.39 2ka6A15 GLN 22 HB2 -0.13 0.06 0.18 -0.04 2.15 2.22 2ka6A15 GLN 22 HB3 -0.08 -0.09 0.06 -0.04 2.02 1.87 2ka6A15 GLN 22 HG2 -0.03 -0.01 0.01 -0.04 2.40 2.32 2ka6A15 GLN 22 HG3 -0.04 0.03 -0.05 -0.04 2.39 2.30 2ka6A15 GLN 22 HE21 -0.03 0.50 -0.09 -0.04 6.97 7.31 2ka6A15 GLN 22 HE22 -0.02 -0.12 -0.08 -0.04 7.69 7.44 2ka6A15 CYS 23 H -0.11 0.45 0.13 -0.55 8.50 8.42 2ka6A15 CYS 23 HA -0.10 -0.02 0.48 -0.75 4.58 4.18 2ka6A15 CYS 23 HB2 -0.39 0.06 0.02 -0.04 2.97 2.61 2ka6A15 CYS 23 HB3 0.03 0.05 -0.01 -0.04 2.97 2.99 2ka6A15 ARG 24 H -0.01 -0.10 0.20 -0.55 8.46 7.99 2ka6A15 ARG 24 HA 0.00 0.25 0.69 -0.75 4.34 4.53 2ka6A15 ARG 24 HB2 -0.01 -0.08 0.02 -0.04 1.90 1.80 2ka6A15 ARG 24 HB3 -0.00 -0.02 0.07 -0.04 1.80 1.81 2ka6A15 ARG 24 HG2 -0.02 0.10 -0.39 -0.04 1.67 1.32 2ka6A15 ARG 24 HG3 -0.01 -0.05 -0.06 -0.04 1.67 1.51 2ka6A15 ARG 24 HD2 -0.00 -0.10 -0.00 -0.04 3.22 3.07 2ka6A15 ARG 24 HD3 -0.01 0.21 0.01 -0.04 3.22 3.39 2ka6A15 ASN 25 H 0.02 -0.10 0.14 -0.55 8.53 8.04 2ka6A15 ASN 25 HA 0.01 0.06 0.42 -0.75 4.76 4.50 2ka6A15 ASN 25 HB2 0.05 -0.05 0.15 -0.04 2.88 2.99 2ka6A15 ASN 25 HB3 0.03 -0.01 -0.08 -0.04 2.79 2.68 2ka6A15 ASN 25 HD21 0.07 -0.07 0.09 -0.04 7.03 7.08 2ka6A15 ASN 25 HD22 0.03 0.08 0.06 -0.04 7.74 7.87 2ka6A15 ALA 26 H 0.01 0.17 0.21 -0.55 8.40 8.25 2ka6A15 ALA 26 HA 0.02 0.14 0.42 -0.75 4.34 4.16 2ka6A15 ALA 26 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2ka6A15 ASN 27 H 0.01 -0.02 -0.40 -0.55 8.53 7.58 2ka6A15 ASN 27 HA 0.01 0.21 0.67 -0.75 4.76 4.90 2ka6A15 ASN 27 HB2 0.01 -0.04 0.04 -0.04 2.88 2.84 2ka6A15 ASN 27 HB3 0.01 0.05 0.09 -0.04 2.79 2.89 2ka6A15 ASN 27 HD21 0.01 0.20 -0.08 -0.04 7.03 7.11 2ka6A15 ASN 27 HD22 0.01 -0.02 -0.14 -0.04 7.74 7.55 2ka6A15 CYS 28 H 0.02 0.31 -0.26 -0.55 8.50 8.02 2ka6A15 CYS 28 HA 0.03 -0.02 0.36 -0.75 4.58 4.20 2ka6A15 CYS 28 HB2 0.06 0.20 0.07 -0.04 2.97 3.26 2ka6A15 CYS 28 HB3 0.03 -0.01 -0.01 -0.04 2.97 2.94 2ka6A15 SER 29 H 0.02 0.09 0.16 -0.55 8.46 8.18 2ka6A15 SER 29 HA -0.00 0.16 0.34 -0.75 4.49 4.24 2ka6A15 SER 29 HB2 -0.00 0.03 0.13 -0.04 3.95 4.06 2ka6A15 SER 29 HB3 0.01 0.02 0.14 -0.04 3.93 4.06 2ka6A15 LEU 30 H -0.04 -0.04 -0.47 -0.55 8.37 7.29 2ka6A15 LEU 30 HA -0.06 0.21 0.68 -0.75 4.35 4.42 2ka6A15 LEU 30 HB2 -0.19 -0.04 0.09 -0.04 1.64 1.46 2ka6A15 LEU 30 HB3 -0.14 -0.17 0.02 -0.04 1.64 1.31 2ka6A15 LEU 30 HG -0.16 -0.00 -0.03 -0.04 1.64 1.41 2ka6A15 LEU 30 HD13 -0.54 0.01 0.01 -0.04 0.93 0.38 2ka6A15 LEU 30 HD23 -0.09 0.03 0.03 -0.04 0.89 0.81 2ka6A15 PRO 31 HA -0.02 0.17 0.33 -0.51 4.44 4.41 2ka6A15 PRO 31 HB2 -0.02 0.03 0.00 -0.04 2.28 2.25 2ka6A15 PRO 31 HB3 -0.02 0.09 0.10 -0.04 2.02 2.15 2ka6A15 PRO 31 HG2 -0.03 -0.07 0.12 -0.04 2.03 2.01 2ka6A15 PRO 31 HG3 -0.02 0.10 0.10 -0.04 2.03 2.16 2ka6A15 PRO 31 HD2 -0.05 0.03 0.27 -0.04 3.68 3.89 2ka6A15 PRO 31 HD3 -0.03 0.32 0.26 -0.04 3.65 4.16 2ka6A15 SER 32 H -0.04 0.14 -0.10 -0.55 8.46 7.90 2ka6A15 SER 32 HA -0.02 0.12 0.46 -0.75 4.49 4.29 2ka6A15 SER 32 HB2 -0.05 -0.01 0.06 -0.04 3.95 3.91 2ka6A15 SER 32 HB3 -0.03 0.03 0.03 -0.04 3.93 3.92 2ka6A15 CYS 33 H -0.06 0.07 -0.24 -0.55 8.50 7.72 2ka6A15 CYS 33 HA 0.02 0.08 0.34 -0.75 4.58 4.26 2ka6A15 CYS 33 HB2 -0.15 -0.02 0.09 -0.04 2.97 2.85 2ka6A15 CYS 33 HB3 -0.04 0.14 0.07 -0.04 2.97 3.10 2ka6A15 GLN 34 H -0.00 0.36 -0.30 -0.55 8.47 7.98 2ka6A15 GLN 34 HA 0.02 0.09 0.32 -0.75 4.36 4.03 2ka6A15 GLN 34 HB2 -0.00 0.12 0.06 -0.04 2.15 2.29 2ka6A15 GLN 34 HB3 0.00 0.02 0.04 -0.04 2.02 2.05 2ka6A15 GLN 34 HG2 0.01 -0.15 -0.06 -0.04 2.40 2.15 2ka6A15 GLN 34 HG3 0.00 0.19 -0.02 -0.04 2.39 2.51 2ka6A15 GLN 34 HE21 -0.00 0.65 -0.23 -0.04 6.97 7.34 2ka6A15 GLN 34 HE22 -0.00 -0.09 -0.12 -0.04 7.69 7.43 2ka6A15 LYS 35 H -0.00 0.28 -0.36 -0.55 8.42 7.78 2ka6A15 LYS 35 HA 0.00 0.06 0.56 -0.75 4.32 4.18 2ka6A15 LYS 35 HB2 -0.01 0.07 0.12 -0.04 1.87 2.01 2ka6A15 LYS 35 HB3 -0.01 0.08 0.20 -0.04 1.79 2.03 2ka6A15 LYS 35 HG2 -0.01 -0.05 -0.08 -0.04 1.46 1.28 2ka6A15 LYS 35 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 2ka6A15 LYS 35 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.66 2ka6A15 LYS 35 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 2ka6A15 LYS 35 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2ka6A15 LYS 35 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2ka6A15 MET 36 H 0.01 0.71 0.08 -0.55 8.47 8.71 2ka6A15 MET 36 HA 0.01 -0.05 0.35 -0.75 4.52 4.08 2ka6A15 MET 36 HB2 0.02 0.11 0.11 -0.04 2.15 2.35 2ka6A15 MET 36 HB3 0.02 -0.01 0.01 -0.04 2.03 2.01 2ka6A15 MET 36 HG2 -0.00 0.13 -0.10 -0.04 2.63 2.61 2ka6A15 MET 36 HG3 0.01 -0.04 -0.43 -0.04 2.56 2.06 2ka6A15 MET 36 HE3 -0.01 0.00 0.00 -0.04 2.10 2.05 2ka6A15 LYS 37 H 0.03 0.56 -0.20 -0.55 8.42 8.25 2ka6A15 LYS 37 HA 0.03 0.05 0.41 -0.75 4.32 4.06 2ka6A15 LYS 37 HB2 0.03 0.13 0.08 -0.04 1.87 2.06 2ka6A15 LYS 37 HB3 0.02 -0.02 -0.04 -0.04 1.79 1.72 2ka6A15 LYS 37 HG2 0.03 0.11 -0.03 -0.04 1.46 1.52 2ka6A15 LYS 37 HG3 0.04 -0.07 0.02 -0.04 1.46 1.41 2ka6A15 LYS 37 HD2 0.04 -0.02 -0.19 -0.04 1.69 1.48 2ka6A15 LYS 37 HD3 0.03 0.00 -0.26 -0.04 1.68 1.41 2ka6A15 LYS 37 HE2 0.03 0.06 -0.61 -0.04 2.99 2.43 2ka6A15 LYS 37 HE3 0.06 0.02 -0.13 -0.04 2.99 2.90 2ka6A15 ARG 38 H 0.02 0.33 -0.24 -0.55 8.46 8.03 2ka6A15 ARG 38 HA 0.04 0.03 0.43 -0.75 4.34 4.08 2ka6A15 ARG 38 HB2 0.02 0.11 0.23 -0.04 1.90 2.22 2ka6A15 ARG 38 HB3 0.03 -0.07 0.08 -0.04 1.80 1.79 2ka6A15 ARG 38 HG2 0.02 -0.06 0.06 -0.04 1.67 1.65 2ka6A15 ARG 38 HG3 0.02 0.06 0.10 -0.04 1.67 1.81 2ka6A15 ARG 38 HD2 0.01 0.10 0.05 -0.04 3.22 3.34 2ka6A15 ARG 38 HD3 0.01 -0.09 0.04 -0.04 3.22 3.14 2ka6A15 VAL 39 H 0.03 0.58 -0.14 -0.55 8.24 8.16 2ka6A15 VAL 39 HA 0.07 -0.04 0.44 -0.75 4.13 3.84 2ka6A15 VAL 39 HB 0.02 0.13 0.17 -0.04 2.12 2.41 2ka6A15 VAL 39 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.82 2ka6A15 VAL 39 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 2ka6A15 VAL 40 H 0.05 0.70 0.02 -0.55 8.24 8.45 2ka6A15 VAL 40 HA 0.08 -0.06 0.42 -0.75 4.13 3.81 2ka6A15 VAL 40 HB 0.06 0.01 0.12 -0.04 2.12 2.27 2ka6A15 VAL 40 HG13 0.04 0.06 0.03 -0.04 0.97 1.06 2ka6A15 VAL 40 HG23 0.12 -0.02 0.03 -0.04 0.95 1.03 2ka6A15 GLN 41 H 0.05 0.60 -0.14 -0.55 8.47 8.43 2ka6A15 GLN 41 HA 0.02 0.02 0.37 -0.75 4.36 4.01 2ka6A15 GLN 41 HB2 0.04 0.08 0.16 -0.04 2.15 2.39 2ka6A15 GLN 41 HB3 0.02 -0.05 -0.02 -0.04 2.02 1.93 2ka6A15 GLN 41 HG2 0.03 0.07 0.07 -0.04 2.40 2.52 2ka6A15 GLN 41 HG3 0.02 -0.05 -0.04 -0.04 2.39 2.28 2ka6A15 GLN 41 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 2ka6A15 GLN 41 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 2ka6A15 HIS 42 H 0.11 0.53 -0.22 -0.55 8.41 8.29 2ka6A15 HIS 42 HA 0.01 0.03 0.45 -0.75 4.63 4.37 2ka6A15 HIS 42 HB2 0.00 0.02 0.13 -0.04 3.26 3.38 2ka6A15 HIS 42 HB3 0.00 0.15 0.25 -0.04 3.20 3.57 2ka6A15 HIS 42 HD2 0.00 0.07 0.02 -0.04 6.97 7.01 2ka6A15 HIS 42 HE1 -0.01 -0.22 0.01 -0.04 7.75 7.49 2ka6A15 THR 43 H 0.06 0.59 -0.02 -0.55 8.28 8.35 2ka6A15 THR 43 HA -0.20 -0.15 0.38 -0.75 4.39 3.66 2ka6A15 THR 43 HB 0.08 0.18 0.18 -0.04 4.32 4.72 2ka6A15 THR 43 HG23 0.07 -0.01 -0.04 -0.04 1.22 1.19 2ka6A15 LYS 44 H 0.00 0.61 -0.18 -0.55 8.42 8.29 2ka6A15 LYS 44 HA 0.03 -0.03 0.38 -0.75 4.32 3.95 2ka6A15 LYS 44 HB2 0.01 0.13 0.14 -0.04 1.87 2.11 2ka6A15 LYS 44 HB3 -0.00 -0.03 0.06 -0.04 1.79 1.78 2ka6A15 LYS 44 HG2 0.02 -0.04 0.05 -0.04 1.46 1.44 2ka6A15 LYS 44 HG3 0.08 -0.04 0.03 -0.04 1.46 1.49 2ka6A15 LYS 44 HD2 0.03 -0.03 -0.29 -0.04 1.69 1.36 2ka6A15 LYS 44 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 2ka6A15 LYS 44 HE2 0.04 -0.07 -0.01 -0.04 2.99 2.90 2ka6A15 LYS 44 HE3 0.02 0.03 -0.03 -0.04 2.99 2.98 2ka6A15 GLY 45 H -0.12 0.30 -0.49 -0.55 8.43 7.57 2ka6A15 GLY 45 HA2 -0.04 0.12 0.76 -0.51 4.01 4.34 2ka6A15 GLY 45 HA3 -0.06 -0.03 0.30 -0.51 4.01 3.70 2ka6A15 CYS 46 H -0.21 0.23 0.11 -0.55 8.50 8.09 2ka6A15 CYS 46 HA -0.10 0.03 0.54 -0.75 4.58 4.30 2ka6A15 CYS 46 HB2 -0.63 0.06 0.08 -0.04 2.97 2.44 2ka6A15 CYS 46 HB3 -0.33 0.13 0.19 -0.04 2.97 2.91 2ka6A15 LYS 47 H 0.00 0.04 0.20 -0.55 8.42 8.12 2ka6A15 LYS 47 HA 0.00 0.23 0.69 -0.75 4.32 4.49 2ka6A15 LYS 47 HB2 0.01 -0.04 0.07 -0.04 1.87 1.86 2ka6A15 LYS 47 HB3 0.01 0.03 0.14 -0.04 1.79 1.93 2ka6A15 LYS 47 HG2 -0.01 0.06 -0.14 -0.04 1.46 1.33 2ka6A15 LYS 47 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.40 2ka6A15 LYS 47 HD2 -0.00 0.18 -0.16 -0.04 1.69 1.67 2ka6A15 LYS 47 HD3 -0.00 0.03 -0.07 -0.04 1.68 1.59 2ka6A15 LYS 47 HE2 0.01 -0.03 0.05 -0.04 2.99 2.97 2ka6A15 LYS 47 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2ka6A15 ARG 48 H 0.03 -0.09 0.05 -0.55 8.46 7.90 2ka6A15 ARG 48 HA 0.02 0.26 0.71 -0.75 4.34 4.58 2ka6A15 ARG 48 HB2 0.07 -0.19 0.23 -0.04 1.90 1.96 2ka6A15 ARG 48 HB3 0.03 0.01 0.02 -0.04 1.80 1.82 2ka6A15 ARG 48 HG2 0.03 0.14 -0.05 -0.04 1.67 1.75 2ka6A15 ARG 48 HG3 0.05 -0.07 0.02 -0.04 1.67 1.63 2ka6A15 ARG 48 HD2 0.03 0.06 -0.04 -0.04 3.22 3.23 2ka6A15 ARG 48 HD3 0.04 0.08 0.00 -0.04 3.22 3.30 2ka6A15 LYS 49 H 0.06 -0.02 0.10 -0.55 8.42 8.01 2ka6A15 LYS 49 HA 0.04 -0.04 0.33 -0.75 4.32 3.90 2ka6A15 LYS 49 HB2 0.03 -0.10 0.16 -0.04 1.87 1.92 2ka6A15 LYS 49 HB3 0.04 0.09 0.09 -0.04 1.79 1.97 2ka6A15 LYS 49 HG2 0.03 0.15 -0.50 -0.04 1.46 1.10 2ka6A15 LYS 49 HG3 0.05 0.10 -0.12 -0.04 1.46 1.44 2ka6A15 LYS 49 HD2 0.02 -0.39 -0.55 -0.04 1.69 0.73 2ka6A15 LYS 49 HD3 0.02 0.18 -0.27 -0.04 1.68 1.57 2ka6A15 LYS 49 HE2 0.01 0.40 -0.04 -0.04 2.99 3.31 2ka6A15 LYS 49 HE3 0.06 -0.03 -0.04 -0.04 2.99 2.94 2ka6A15 THR 50 H 0.00 0.20 0.11 -0.55 8.28 8.04 2ka6A15 THR 50 HA -0.00 0.10 0.45 -0.75 4.39 4.18 2ka6A15 THR 50 HB -0.00 0.10 0.05 -0.04 4.32 4.43 2ka6A15 THR 50 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.07 2ka6A15 ASN 51 H 0.02 -0.01 -0.25 -0.55 8.53 7.74 2ka6A15 ASN 51 HA 0.02 0.11 0.39 -0.75 4.76 4.52 2ka6A15 ASN 51 HB2 0.03 -0.09 0.04 -0.04 2.88 2.82 2ka6A15 ASN 51 HB3 0.02 0.09 -0.06 -0.04 2.79 2.81 2ka6A15 ASN 51 HD21 0.01 0.05 0.19 -0.04 7.03 7.25 2ka6A15 ASN 51 HD22 0.02 -0.00 0.04 -0.04 7.74 7.75 2ka6A15 GLY 52 H 0.01 0.10 -0.45 -0.55 8.43 7.54 2ka6A15 GLY 52 HA2 0.01 0.14 0.80 -0.51 4.01 4.45 2ka6A15 GLY 52 HA3 0.01 0.08 0.31 -0.51 4.01 3.91 2ka6A15 GLY 53 H 0.01 0.40 0.13 -0.55 8.43 8.42 2ka6A15 GLY 53 HA2 0.00 0.05 0.21 -0.51 4.01 3.77 2ka6A15 GLY 53 HA3 0.01 0.17 0.72 -0.51 4.01 4.40 2ka6A15 CYS 54 H 0.02 0.25 -0.05 -0.55 8.50 8.18 2ka6A15 CYS 54 HA 0.01 0.14 0.36 -0.75 4.58 4.34 2ka6A15 CYS 54 HB2 0.05 -0.05 0.11 -0.04 2.97 3.05 2ka6A15 CYS 54 HB3 0.03 -0.12 -0.00 -0.04 2.97 2.84 2ka6A15 PRO 55 HA -0.03 0.19 0.50 -0.51 4.44 4.59 2ka6A15 PRO 55 HB2 -0.04 0.04 0.02 -0.04 2.28 2.26 2ka6A15 PRO 55 HB3 -0.03 0.11 0.11 -0.04 2.02 2.18 2ka6A15 PRO 55 HG2 -0.07 -0.02 0.08 -0.04 2.03 1.98 2ka6A15 PRO 55 HG3 -0.04 0.11 0.09 -0.04 2.03 2.15 2ka6A15 PRO 55 HD2 -0.03 -0.02 0.25 -0.04 3.68 3.83 2ka6A15 PRO 55 HD3 -0.02 0.30 0.23 -0.04 3.65 4.12 2ka6A15 VAL 56 H -0.08 0.09 -0.08 -0.55 8.24 7.63 2ka6A15 VAL 56 HA -0.08 0.17 0.51 -0.75 4.13 3.98 2ka6A15 VAL 56 HB -0.41 -0.08 0.11 -0.04 2.12 1.70 2ka6A15 VAL 56 HG13 -0.12 0.03 -0.03 -0.04 0.97 0.82 2ka6A15 VAL 56 HG23 -0.31 0.03 0.03 -0.04 0.95 0.67 2ka6A15 CYS 57 H 0.06 0.04 -0.08 -0.55 8.50 7.97 2ka6A15 CYS 57 HA -0.02 0.12 0.38 -0.75 4.58 4.31 2ka6A15 CYS 57 HB2 0.03 -0.05 0.07 -0.04 2.97 2.97 2ka6A15 CYS 57 HB3 -0.04 0.04 0.04 -0.04 2.97 2.97 2ka6A15 LYS 58 H -0.02 0.30 -0.35 -0.55 8.42 7.79 2ka6A15 LYS 58 HA -0.05 -0.01 0.30 -0.75 4.32 3.80 2ka6A15 LYS 58 HB2 -0.02 0.14 0.02 -0.04 1.87 1.96 2ka6A15 LYS 58 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.72 2ka6A15 LYS 58 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 2ka6A15 LYS 58 HG3 -0.01 -0.09 -0.07 -0.04 1.46 1.24 2ka6A15 LYS 58 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.57 2ka6A15 LYS 58 HD3 -0.01 0.11 -0.18 -0.04 1.68 1.56 2ka6A15 LYS 58 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2ka6A15 LYS 58 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2ka6A15 GLN 59 H -0.04 0.25 -0.66 -0.55 8.47 7.47 2ka6A15 GLN 59 HA -0.04 0.05 0.45 -0.75 4.36 4.07 2ka6A15 GLN 59 HB2 -0.04 0.25 0.23 -0.04 2.15 2.55 2ka6A15 GLN 59 HB3 -0.04 -0.01 0.14 -0.04 2.02 2.06 2ka6A15 GLN 59 HG2 -0.04 -0.01 0.02 -0.04 2.40 2.33 2ka6A15 GLN 59 HG3 -0.04 -0.06 0.03 -0.04 2.39 2.28 2ka6A15 GLN 59 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 2ka6A15 GLN 59 HE22 -0.03 0.01 -0.00 -0.04 7.69 7.63 2ka6A15 LEU 60 H -0.06 0.41 0.06 -0.55 8.37 8.23 2ka6A15 LEU 60 HA -0.05 0.05 0.52 -0.75 4.35 4.12 2ka6A15 LEU 60 HB2 -0.05 -0.04 0.07 -0.04 1.64 1.58 2ka6A15 LEU 60 HB3 -0.04 0.02 0.06 -0.04 1.64 1.64 2ka6A15 LEU 60 HG -0.29 0.02 -0.19 -0.04 1.64 1.14 2ka6A15 LEU 60 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.78 2ka6A15 LEU 60 HD23 -0.08 0.03 0.05 -0.04 0.89 0.85 2ka6A15 ILE 61 H -0.14 0.50 -0.28 -0.55 8.25 7.79 2ka6A15 ILE 61 HA -0.18 -0.01 0.42 -0.75 4.18 3.66 2ka6A15 ILE 61 HB -0.12 0.07 0.07 -0.04 1.89 1.88 2ka6A15 ILE 61 HG12 -0.39 0.11 0.00 -0.04 1.49 1.17 2ka6A15 ILE 61 HG13 -0.26 -0.10 -0.08 -0.04 1.21 0.74 2ka6A15 ILE 61 HG23 -0.06 -0.00 -0.07 -0.04 0.93 0.76 2ka6A15 ILE 61 HD13 -0.86 -0.00 -0.06 -0.04 0.88 -0.09 2ka6A15 ALA 62 H -0.04 0.54 -0.16 -0.55 8.40 8.20 2ka6A15 ALA 62 HA 0.02 0.04 0.43 -0.75 4.34 4.07 2ka6A15 ALA 62 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 2ka6A15 LEU 63 H -0.02 0.40 -0.18 -0.55 8.37 8.02 2ka6A15 LEU 63 HA -0.01 0.01 0.33 -0.75 4.35 3.92 2ka6A15 LEU 63 HB2 -0.03 0.19 0.20 -0.04 1.64 1.96 2ka6A15 LEU 63 HB3 -0.01 0.05 0.10 -0.04 1.64 1.74 2ka6A15 LEU 63 HG -0.06 -0.01 0.04 -0.04 1.64 1.56 2ka6A15 LEU 63 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.81 2ka6A15 LEU 63 HD23 -0.00 -0.03 -0.16 -0.04 0.89 0.65 2ka6A15 CYS 64 H 0.01 0.69 -0.13 -0.55 8.50 8.53 2ka6A15 CYS 64 HA 0.13 -0.02 0.47 -0.75 4.58 4.39 2ka6A15 CYS 64 HB2 0.01 0.11 0.07 -0.04 2.97 3.13 2ka6A15 CYS 64 HB3 0.13 -0.10 -0.10 -0.04 2.97 2.86 2ka6A15 CYS 65 H 0.06 0.61 -0.15 -0.55 8.50 8.48 2ka6A15 CYS 65 HA 0.06 -0.01 0.43 -0.75 4.58 4.31 2ka6A15 CYS 65 HB2 0.06 0.12 0.19 -0.04 2.97 3.30 2ka6A15 CYS 65 HB3 0.04 -0.02 0.01 -0.04 2.97 2.95 2ka6A15 TYR 66 H 0.20 0.55 -0.15 -0.55 8.29 8.33 2ka6A15 TYR 66 HA 0.01 0.03 0.37 -0.75 4.56 4.22 2ka6A15 TYR 66 HB2 0.04 0.09 0.10 -0.04 3.06 3.25 2ka6A15 TYR 66 HB3 0.07 0.09 0.09 -0.04 2.98 3.19 2ka6A15 TYR 66 HD2 0.07 0.01 -0.10 -0.04 7.15 7.09 2ka6A15 TYR 66 HE2 0.05 -0.01 -0.02 -0.04 6.85 6.82 2ka6A15 HIS 67 H 0.29 0.33 -0.23 -0.55 8.41 8.25 2ka6A15 HIS 67 HA 0.18 0.03 0.49 -0.75 4.63 4.58 2ka6A15 HIS 67 HB2 0.12 -0.00 0.13 -0.04 3.26 3.46 2ka6A15 HIS 67 HB3 0.09 0.07 0.23 -0.04 3.20 3.55 2ka6A15 HIS 67 HD2 0.05 0.01 -0.08 -0.04 6.97 6.91 2ka6A15 HIS 67 HE1 0.05 -0.01 -0.02 -0.04 7.75 7.73 2ka6A15 ALA 68 H 0.15 0.73 0.09 -0.55 8.40 8.83 2ka6A15 ALA 68 HA -0.04 -0.06 0.33 -0.75 4.34 3.81 2ka6A15 ALA 68 HB3 0.07 -0.02 0.11 -0.04 1.41 1.53 2ka6A15 LYS 69 H -0.08 0.39 -0.45 -0.55 8.42 7.73 2ka6A15 LYS 69 HA -0.14 0.02 0.43 -0.75 4.32 3.87 2ka6A15 LYS 69 HB2 -0.26 0.16 0.13 -0.04 1.87 1.86 2ka6A15 LYS 69 HB3 -0.54 -0.05 -0.05 -0.04 1.79 1.11 2ka6A15 LYS 69 HG2 -0.16 -0.01 0.03 -0.04 1.46 1.28 2ka6A15 LYS 69 HG3 -0.10 0.01 0.01 -0.04 1.46 1.33 2ka6A15 LYS 69 HD2 -0.13 -0.03 -0.07 -0.04 1.69 1.42 2ka6A15 LYS 69 HD3 -0.26 -0.03 -0.02 -0.04 1.68 1.33 2ka6A15 LYS 69 HE2 -0.06 -0.00 -0.03 -0.04 2.99 2.85 2ka6A15 LYS 69 HE3 -0.07 -0.05 -0.03 -0.04 2.99 2.79 2ka6A15 HIS 70 H -0.18 0.30 -0.14 -0.55 8.41 7.84 2ka6A15 HIS 70 HA -0.08 0.09 0.64 -0.75 4.63 4.52 2ka6A15 HIS 70 HB2 -0.14 0.06 0.14 -0.04 3.26 3.28 2ka6A15 HIS 70 HB3 -0.09 -0.09 0.05 -0.04 3.20 3.03 2ka6A15 HIS 70 HD2 -0.18 0.17 0.10 -0.04 6.97 7.01 2ka6A15 HIS 70 HE1 -0.11 -0.04 -0.02 -0.04 7.75 7.53 2ka6A15 CYS 71 H -0.19 0.41 0.02 -0.55 8.50 8.20 2ka6A15 CYS 71 HA -0.08 -0.09 0.39 -0.75 4.58 4.05 2ka6A15 CYS 71 HB2 -0.60 0.04 -0.03 -0.04 2.97 2.34 2ka6A15 CYS 71 HB3 -0.10 0.10 0.02 -0.04 2.97 2.95 2ka6A15 GLN 72 H 0.00 -0.06 0.22 -0.55 8.47 8.08 2ka6A15 GLN 72 HA 0.01 0.25 0.72 -0.75 4.36 4.59 2ka6A15 GLN 72 HB2 0.01 -0.07 0.05 -0.04 2.15 2.10 2ka6A15 GLN 72 HB3 0.01 -0.04 0.12 -0.04 2.02 2.08 2ka6A15 GLN 72 HG2 0.00 -0.01 -0.01 -0.04 2.40 2.34 2ka6A15 GLN 72 HG3 -0.00 0.27 -0.54 -0.04 2.39 2.08 2ka6A15 GLN 72 HE21 0.01 0.56 0.06 -0.04 6.97 7.57 2ka6A15 GLN 72 HE22 0.01 -0.12 0.02 -0.04 7.69 7.55 2ka6A15 GLU 73 H 0.03 -0.06 0.12 -0.55 8.60 8.15 2ka6A15 GLU 73 HA 0.03 0.14 0.59 -0.75 4.29 4.29 2ka6A15 GLU 73 HB2 0.04 0.04 0.10 -0.04 2.09 2.24 2ka6A15 GLU 73 HB3 0.06 -0.01 0.06 -0.04 1.99 2.05 2ka6A15 GLU 73 HG2 0.04 0.09 -0.06 -0.04 2.34 2.37 2ka6A15 GLU 73 HG3 0.03 -0.37 -0.04 -0.04 2.34 1.92 2ka6A15 ASN 74 H 0.03 0.12 0.16 -0.55 8.53 8.30 2ka6A15 ASN 74 HA 0.06 0.24 0.79 -0.75 4.76 5.09 2ka6A15 ASN 74 HB2 0.08 0.04 0.13 -0.04 2.88 3.08 2ka6A15 ASN 74 HB3 0.06 0.09 -0.06 -0.04 2.79 2.83 2ka6A15 ASN 74 HD21 0.04 0.02 -0.05 -0.04 7.03 7.00 2ka6A15 ASN 74 HD22 0.02 -0.01 -0.06 -0.04 7.74 7.66 2ka6A15 LYS 75 H 0.03 -0.04 0.00 -0.55 8.42 7.85 2ka6A15 LYS 75 HA 0.01 0.25 0.67 -0.75 4.32 4.50 2ka6A15 LYS 75 HB2 0.02 -0.04 0.02 -0.04 1.87 1.82 2ka6A15 LYS 75 HB3 0.01 0.06 0.12 -0.04 1.79 1.94 2ka6A15 LYS 75 HG2 0.01 0.04 -0.04 -0.04 1.46 1.43 2ka6A15 LYS 75 HG3 0.02 0.13 -0.43 -0.04 1.46 1.14 2ka6A15 LYS 75 HD2 0.02 0.07 -0.07 -0.04 1.69 1.66 2ka6A15 LYS 75 HD3 0.02 -0.23 -0.04 -0.04 1.68 1.39 2ka6A15 LYS 75 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 2ka6A15 LYS 75 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 2ka6A15 CYS 76 H 0.03 0.03 -0.23 -0.55 8.50 7.78 2ka6A15 CYS 76 HA 0.03 0.06 0.32 -0.75 4.58 4.24 2ka6A15 CYS 76 HB2 0.07 -0.01 -0.04 -0.04 2.97 2.95 2ka6A15 CYS 76 HB3 0.05 0.03 -0.04 -0.04 2.97 2.97 2ka6A15 PRO 77 HA -0.01 0.16 0.34 -0.51 4.44 4.43 2ka6A15 PRO 77 HB2 -0.02 0.07 -0.08 -0.04 2.28 2.20 2ka6A15 PRO 77 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 2ka6A15 PRO 77 HG2 -0.03 -0.04 0.08 -0.04 2.03 2.00 2ka6A15 PRO 77 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2ka6A15 PRO 77 HD2 0.01 -0.01 0.21 -0.04 3.68 3.85 2ka6A15 PRO 77 HD3 0.01 0.17 0.19 -0.04 3.65 3.97 2ka6A15 VAL 78 H -0.02 -0.01 -0.26 -0.55 8.24 7.40 2ka6A15 VAL 78 HA 0.00 0.19 0.48 -0.75 4.13 4.04 2ka6A15 VAL 78 HB -0.02 -0.08 0.07 -0.04 2.12 2.05 2ka6A15 VAL 78 HG13 0.06 -0.06 -0.05 -0.04 0.97 0.88 2ka6A15 VAL 78 HG23 -0.13 0.03 -0.03 -0.04 0.95 0.78 2ka6A15 PRO 79 HA -0.08 0.18 0.32 -0.51 4.44 4.35 2ka6A15 PRO 79 HB2 -0.22 0.01 -0.00 -0.04 2.28 2.03 2ka6A15 PRO 79 HB3 -0.07 0.12 0.11 -0.04 2.02 2.14 2ka6A15 PRO 79 HG2 0.11 -0.08 0.09 -0.04 2.03 2.10 2ka6A15 PRO 79 HG3 0.02 0.12 0.09 -0.04 2.03 2.22 2ka6A15 PRO 79 HD2 0.07 -0.01 0.24 -0.04 3.68 3.93 2ka6A15 PRO 79 HD3 0.01 0.39 0.30 -0.04 3.65 4.30 2ka6A15 PHE 80 H 0.16 0.11 -0.19 -0.55 8.34 7.87 2ka6A15 PHE 80 HA -0.01 0.14 0.54 -0.75 4.62 4.53 2ka6A15 PHE 80 HB2 0.00 -0.01 0.02 -0.04 3.15 3.12 2ka6A15 PHE 80 HB3 0.01 0.01 -0.08 -0.04 3.06 2.96 2ka6A15 PHE 80 HD2 0.00 -0.01 -0.03 -0.04 7.28 7.20 2ka6A15 PHE 80 HE2 0.00 0.03 -0.06 -0.04 7.38 7.31 2ka6A15 PHE 80 HZ 0.00 0.04 -0.06 -0.04 7.32 7.25 2ka6A15 CYS 81 H 0.10 0.12 -0.32 -0.55 8.50 7.85 2ka6A15 CYS 81 HA 0.13 0.06 0.31 -0.75 4.58 4.33 2ka6A15 CYS 81 HB2 0.15 -0.05 0.07 -0.04 2.97 3.10 2ka6A15 CYS 81 HB3 0.06 0.16 0.05 -0.04 2.97 3.21 2ka6A15 LEU 82 H -0.05 0.27 -0.25 -0.55 8.37 7.79 2ka6A15 LEU 82 HA -0.24 0.09 0.33 -0.75 4.35 3.77 2ka6A15 LEU 82 HB2 -0.17 0.06 0.03 -0.04 1.64 1.52 2ka6A15 LEU 82 HB3 -0.37 0.03 -0.02 -0.04 1.64 1.24 2ka6A15 LEU 82 HG -0.03 0.13 -0.08 -0.04 1.64 1.61 2ka6A15 LEU 82 HD13 -0.01 -0.10 -0.15 -0.04 0.93 0.63 2ka6A15 LEU 82 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 2ka6A15 ASN 83 H -0.16 0.20 -0.25 -0.55 8.53 7.78 2ka6A15 ASN 83 HA -0.11 0.05 0.35 -0.75 4.76 4.29 2ka6A15 ASN 83 HB2 -0.12 0.02 0.15 -0.04 2.88 2.88 2ka6A15 ASN 83 HB3 -0.03 -0.02 -0.00 -0.04 2.79 2.69 2ka6A15 ASN 83 HD21 -0.28 0.45 0.17 -0.04 7.03 7.34 2ka6A15 ASN 83 HD22 -0.18 -0.03 0.03 -0.04 7.74 7.51 2ka6A15 ILE 84 H 0.04 0.64 -0.17 -0.55 8.25 8.20 2ka6A15 ILE 84 HA 0.06 0.02 0.48 -0.75 4.18 3.98 2ka6A15 ILE 84 HB 0.08 0.11 0.08 -0.04 1.89 2.12 2ka6A15 ILE 84 HG12 0.12 -0.03 -0.04 -0.04 1.49 1.49 2ka6A15 ILE 84 HG13 0.25 0.01 -0.02 -0.04 1.21 1.41 2ka6A15 ILE 84 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.78 2ka6A15 ILE 84 HD13 0.12 -0.03 -0.22 -0.04 0.88 0.70 2ka6A15 LYS 85 H -0.02 0.68 0.02 -0.55 8.42 8.55 2ka6A15 LYS 85 HA 0.01 0.03 0.33 -0.75 4.32 3.93 2ka6A15 LYS 85 HB2 -0.00 0.00 0.12 -0.04 1.87 1.94 2ka6A15 LYS 85 HB3 -0.09 0.03 0.18 -0.04 1.79 1.87 2ka6A15 LYS 85 HG2 0.09 -0.04 -0.18 -0.04 1.46 1.29 2ka6A15 LYS 85 HG3 0.02 0.12 0.00 -0.04 1.46 1.56 2ka6A15 LYS 85 HD2 0.01 -0.06 -0.08 -0.04 1.69 1.51 2ka6A15 LYS 85 HD3 0.04 -0.01 -0.17 -0.04 1.68 1.50 2ka6A15 LYS 85 HE2 0.01 0.11 -0.58 -0.04 2.99 2.49 2ka6A15 LYS 85 HE3 0.00 0.05 -0.07 -0.04 2.99 2.93 2ka6A15 HIS 86 H -0.08 0.60 -0.18 -0.55 8.41 8.21 2ka6A15 HIS 86 HA 0.01 0.01 0.33 -0.75 4.63 4.21 2ka6A15 HIS 86 HB2 0.01 0.13 0.07 -0.04 3.26 3.43 2ka6A15 HIS 86 HB3 0.00 -0.05 -0.01 -0.04 3.20 3.10 2ka6A15 HIS 86 HD2 0.01 -0.04 -0.07 -0.04 6.97 6.82 2ka6A15 HIS 86 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.61 2ka6A15 LYS 87 H 0.09 0.33 -0.35 -0.55 8.42 7.93 2ka6A15 LYS 87 HA 0.05 0.07 0.49 -0.75 4.32 4.17 2ka6A15 LYS 87 HB2 0.05 0.11 0.20 -0.04 1.87 2.19 2ka6A15 LYS 87 HB3 0.04 -0.08 -0.00 -0.04 1.79 1.71 2ka6A15 LYS 87 HG2 0.05 -0.03 -0.01 -0.04 1.46 1.43 2ka6A15 LYS 87 HG3 0.07 0.05 -0.00 -0.04 1.46 1.54 2ka6A15 LYS 87 HD2 0.05 -0.05 -0.02 -0.04 1.69 1.63 2ka6A15 LYS 87 HD3 0.06 0.04 -0.03 -0.04 1.68 1.71 2ka6A15 LYS 87 HE2 0.05 -0.07 -0.04 -0.04 2.99 2.90 2ka6A15 LYS 87 HE3 0.04 0.00 -0.03 -0.04 2.99 2.97 2ka6A15 LEU 88 H 0.04 0.69 0.05 -0.55 8.37 8.60 2ka6A15 LEU 88 HA 0.01 -0.02 0.44 -0.75 4.35 4.03 2ka6A15 LEU 88 HB2 0.01 0.09 0.04 -0.04 1.64 1.74 2ka6A15 LEU 88 HB3 -0.01 0.03 -0.05 -0.04 1.64 1.56 2ka6A15 LEU 88 HG -0.01 -0.04 0.01 -0.04 1.64 1.56 2ka6A15 LEU 88 HD13 0.02 0.01 -0.05 -0.04 0.93 0.86 2ka6A15 LEU 88 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.72 2ka6A15 ARG 89 H 0.03 0.65 -0.03 -0.55 8.46 8.57 2ka6A15 ARG 89 HA 0.00 0.02 0.41 -0.75 4.34 4.02 2ka6A15 ARG 89 HB2 0.04 0.08 0.03 -0.04 1.90 2.01 2ka6A15 ARG 89 HB3 0.02 -0.07 0.07 -0.04 1.80 1.78 2ka6A15 ARG 89 HG2 0.02 0.05 0.11 -0.04 1.67 1.81 2ka6A15 ARG 89 HG3 0.04 -0.06 -0.02 -0.04 1.67 1.59 2ka6A15 ARG 89 HD2 0.01 -0.07 0.04 -0.04 3.22 3.16 2ka6A15 ARG 89 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.17 2ka6A15 GLN 90 H 0.02 0.18 -0.76 -0.55 8.47 7.36 2ka6A15 GLN 90 HA 0.00 0.10 0.65 -0.75 4.36 4.36 2ka6A15 GLN 90 HB2 0.01 0.14 0.06 -0.04 2.15 2.32 2ka6A15 GLN 90 HB3 0.00 -0.08 0.14 -0.04 2.02 2.04 2ka6A15 GLN 90 HG2 0.00 0.05 -0.09 -0.04 2.40 2.32 2ka6A15 GLN 90 HG3 0.01 -0.03 -0.35 -0.04 2.39 1.98 2ka6A15 GLN 90 HE21 -0.01 0.00 0.00 -0.04 6.97 6.93 2ka6A15 GLN 90 HE22 -0.02 -0.06 -0.01 -0.04 7.69 7.57 2ka6A15 GLN 91 H 0.01 0.29 -0.14 -0.55 8.47 8.08 2ka6A15 GLN 91 HA 0.01 0.03 0.44 -0.75 4.36 4.09 2ka6A15 GLN 91 HB2 0.01 -0.12 0.06 -0.04 2.15 2.05 2ka6A15 GLN 91 HB3 0.01 0.07 0.21 -0.04 2.02 2.27 2ka6A15 GLN 91 HG2 -0.00 0.03 0.10 -0.04 2.40 2.49 2ka6A15 GLN 91 HG3 -0.00 0.00 0.09 -0.04 2.39 2.44 2ka6A15 GLN 91 HE21 0.00 0.04 -0.20 -0.04 6.97 6.78 2ka6A15 GLN 91 HE22 -0.00 -0.07 -0.12 -0.04 7.69 7.46 2ka6A15 GLN 92 H 0.01 0.16 0.11 -0.55 8.47 8.21 2ka6A15 GLN 92 HA 0.00 0.17 0.56 -0.75 4.36 4.35 2ka6A15 GLN 92 HB2 0.01 -0.00 0.06 -0.04 2.15 2.17 2ka6A15 GLN 92 HB3 0.00 -0.05 0.06 -0.04 2.02 1.99 2ka6A15 GLN 92 HG2 0.00 -0.06 -0.03 -0.04 2.40 2.27 2ka6A15 GLN 92 HG3 0.00 0.27 -0.52 -0.04 2.39 2.10 2ka6A15 GLN 92 HE21 0.01 0.60 0.06 -0.04 6.97 7.59 2ka6A15 GLN 92 HE22 0.00 -0.11 0.01 -0.04 7.69 7.55