============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 22 0.900 1.333 12.863 0.869 -99.200 -91.000 HIS 45 0.900 10.627 -3.565 -6.983 -99.200 -91.000 TYR 69 0.840 -10.869 -3.990 -1.536 -99.200 -91.000 HIS 70 0.900 -7.764 5.728 -3.489 -99.200 -91.000 HIS 73 0.900 -14.426 6.780 -1.544 -99.200 -91.000 PHE 83 1.000 -0.608 0.156 -9.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8fA4 ALA 1 HA -0.00 -0.04 0.14 -0.75 4.34 3.69 2k8fA4 ALA 1 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 2k8fA4 THR 2 H -0.00 0.23 0.10 -0.55 8.28 8.06 2k8fA4 THR 2 HA -0.00 0.09 0.43 -0.75 4.39 4.15 2k8fA4 THR 2 HB -0.00 -0.03 0.02 -0.04 4.32 4.26 2k8fA4 THR 2 HG23 -0.00 0.02 0.04 -0.04 1.22 1.24 2k8fA4 GLN 3 H -0.01 0.02 -0.19 -0.55 8.47 7.74 2k8fA4 GLN 3 HA -0.01 -0.10 0.32 -0.75 4.36 3.82 2k8fA4 GLN 3 HB2 -0.01 0.06 -0.06 -0.04 2.15 2.11 2k8fA4 GLN 3 HB3 -0.01 -0.01 -0.04 -0.04 2.02 1.91 2k8fA4 GLN 3 HG2 -0.01 -0.01 0.04 -0.04 2.40 2.38 2k8fA4 GLN 3 HG3 -0.01 -0.03 0.05 -0.04 2.39 2.36 2k8fA4 GLN 3 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 2k8fA4 GLN 3 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.65 2k8fA4 SER 4 H -0.01 0.04 0.25 -0.55 8.46 8.19 2k8fA4 SER 4 HA -0.01 0.22 0.55 -0.75 4.49 4.50 2k8fA4 SER 4 HB2 -0.01 0.08 0.23 -0.04 3.95 4.21 2k8fA4 SER 4 HB3 -0.01 0.37 -0.20 -0.04 3.93 4.05 2k8fA4 PRO 5 HA -0.01 0.11 0.45 -0.51 4.44 4.47 2k8fA4 PRO 5 HB2 -0.01 0.06 0.08 -0.04 2.28 2.37 2k8fA4 PRO 5 HB3 -0.01 0.08 0.13 -0.04 2.02 2.18 2k8fA4 PRO 5 HG2 -0.01 0.11 0.12 -0.04 2.03 2.21 2k8fA4 PRO 5 HG3 -0.01 0.08 0.12 -0.04 2.03 2.18 2k8fA4 PRO 5 HD2 -0.01 0.13 0.26 -0.04 3.68 4.02 2k8fA4 PRO 5 HD3 -0.01 0.24 0.27 -0.04 3.65 4.11 2k8fA4 GLY 6 H -0.01 0.22 -0.24 -0.55 8.43 7.85 2k8fA4 GLY 6 HA2 -0.02 0.11 0.38 -0.51 4.01 3.97 2k8fA4 GLY 6 HA3 -0.02 0.14 0.27 -0.51 4.01 3.89 2k8fA4 ASP 7 H -0.02 0.26 -0.44 -0.55 8.40 7.66 2k8fA4 ASP 7 HA -0.02 0.13 0.58 -0.75 4.63 4.57 2k8fA4 ASP 7 HB2 -0.01 -0.01 0.12 -0.04 2.71 2.76 2k8fA4 ASP 7 HB3 -0.01 0.11 0.18 -0.04 2.70 2.93 2k8fA4 SER 8 H -0.02 0.29 -0.12 -0.55 8.46 8.07 2k8fA4 SER 8 HA -0.02 0.08 0.52 -0.75 4.49 4.31 2k8fA4 SER 8 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 2k8fA4 SER 8 HB3 -0.02 0.09 0.17 -0.04 3.93 4.13 2k8fA4 ARG 9 H -0.02 0.72 -0.07 -0.55 8.46 8.52 2k8fA4 ARG 9 HA -0.03 0.06 0.51 -0.75 4.34 4.13 2k8fA4 ARG 9 HB2 -0.04 0.11 0.16 -0.04 1.90 2.10 2k8fA4 ARG 9 HB3 -0.04 -0.01 0.04 -0.04 1.80 1.75 2k8fA4 ARG 9 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.61 2k8fA4 ARG 9 HG3 -0.02 0.12 0.03 -0.04 1.67 1.76 2k8fA4 ARG 9 HD2 -0.02 -0.03 -0.06 -0.04 3.22 3.07 2k8fA4 ARG 9 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.16 2k8fA4 ARG 10 H -0.04 0.26 -0.38 -0.55 8.46 7.75 2k8fA4 ARG 10 HA -0.07 0.08 0.50 -0.75 4.34 4.09 2k8fA4 ARG 10 HB2 -0.04 0.05 0.21 -0.04 1.90 2.08 2k8fA4 ARG 10 HB3 -0.05 -0.01 0.06 -0.04 1.80 1.75 2k8fA4 ARG 10 HG2 -0.05 0.16 0.13 -0.04 1.67 1.87 2k8fA4 ARG 10 HG3 -0.04 -0.03 0.04 -0.04 1.67 1.60 2k8fA4 ARG 10 HD2 -0.08 -0.01 0.05 -0.04 3.22 3.14 2k8fA4 ARG 10 HD3 -0.11 -0.02 -0.01 -0.04 3.22 3.03 2k8fA4 LEU 11 H -0.03 0.38 -0.33 -0.55 8.37 7.84 2k8fA4 LEU 11 HA -0.03 0.05 0.56 -0.75 4.35 4.17 2k8fA4 LEU 11 HB2 -0.02 0.06 0.24 -0.04 1.64 1.87 2k8fA4 LEU 11 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.58 2k8fA4 LEU 11 HG -0.02 -0.01 0.03 -0.04 1.64 1.59 2k8fA4 LEU 11 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 2k8fA4 LEU 11 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.84 2k8fA4 SER 12 H -0.03 0.31 -0.43 -0.55 8.46 7.77 2k8fA4 SER 12 HA -0.02 0.02 0.46 -0.75 4.49 4.20 2k8fA4 SER 12 HB2 -0.02 0.10 0.17 -0.04 3.95 4.15 2k8fA4 SER 12 HB3 -0.03 0.15 0.24 -0.04 3.93 4.26 2k8fA4 ILE 13 H -0.04 0.52 -0.14 -0.55 8.25 8.04 2k8fA4 ILE 13 HA -0.03 0.04 0.50 -0.75 4.18 3.94 2k8fA4 ILE 13 HB -0.05 -0.04 0.07 -0.04 1.89 1.84 2k8fA4 ILE 13 HG12 -0.07 0.10 0.21 -0.04 1.49 1.69 2k8fA4 ILE 13 HG13 -0.06 0.02 -0.11 -0.04 1.21 1.03 2k8fA4 ILE 13 HG23 -0.07 0.07 0.06 -0.04 0.93 0.95 2k8fA4 ILE 13 HD13 -0.14 -0.01 0.02 -0.04 0.88 0.72 2k8fA4 GLN 14 H -0.04 0.35 -0.41 -0.55 8.47 7.82 2k8fA4 GLN 14 HA -0.04 0.04 0.41 -0.75 4.36 4.02 2k8fA4 GLN 14 HB2 -0.04 0.23 0.23 -0.04 2.15 2.53 2k8fA4 GLN 14 HB3 -0.03 0.11 0.16 -0.04 2.02 2.22 2k8fA4 GLN 14 HG2 -0.03 -0.05 -0.05 -0.04 2.40 2.23 2k8fA4 GLN 14 HG3 -0.04 -0.00 0.07 -0.04 2.39 2.38 2k8fA4 GLN 14 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.87 2k8fA4 GLN 14 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 2k8fA4 ARG 15 H -0.02 0.53 -0.23 -0.55 8.46 8.19 2k8fA4 ARG 15 HA -0.02 0.04 0.48 -0.75 4.34 4.09 2k8fA4 ARG 15 HB2 -0.01 0.17 0.18 -0.04 1.90 2.20 2k8fA4 ARG 15 HB3 -0.01 -0.06 0.03 -0.04 1.80 1.72 2k8fA4 ARG 15 HG2 -0.02 -0.05 0.04 -0.04 1.67 1.60 2k8fA4 ARG 15 HG3 -0.02 0.13 0.09 -0.04 1.67 1.83 2k8fA4 ARG 15 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 2k8fA4 ARG 15 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 2k8fA4 ALA 16 H -0.02 0.40 -0.21 -0.55 8.40 8.02 2k8fA4 ALA 16 HA 0.00 0.04 0.47 -0.75 4.34 4.09 2k8fA4 ALA 16 HB3 -0.00 0.05 0.13 -0.04 1.41 1.54 2k8fA4 ILE 17 H -0.02 0.88 -0.16 -0.55 8.25 8.39 2k8fA4 ILE 17 HA -0.04 -0.04 0.44 -0.75 4.18 3.78 2k8fA4 ILE 17 HB -0.05 0.10 0.29 -0.04 1.89 2.19 2k8fA4 ILE 17 HG12 -0.02 -0.10 0.04 -0.04 1.49 1.37 2k8fA4 ILE 17 HG13 -0.03 -0.05 -0.17 -0.04 1.21 0.91 2k8fA4 ILE 17 HG23 -0.13 -0.01 -0.11 -0.04 0.93 0.63 2k8fA4 ILE 17 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.78 2k8fA4 GLN 18 H -0.03 0.79 -0.09 -0.55 8.47 8.59 2k8fA4 GLN 18 HA -0.02 0.01 0.35 -0.75 4.36 3.94 2k8fA4 GLN 18 HB2 -0.02 0.09 0.22 -0.04 2.15 2.41 2k8fA4 GLN 18 HB3 -0.02 -0.07 0.03 -0.04 2.02 1.92 2k8fA4 GLN 18 HG2 -0.03 -0.05 0.06 -0.04 2.40 2.33 2k8fA4 GLN 18 HG3 -0.03 0.17 0.11 -0.04 2.39 2.60 2k8fA4 GLN 18 HE21 -0.03 0.00 -0.02 -0.04 6.97 6.88 2k8fA4 GLN 18 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 2k8fA4 SER 19 H 0.01 0.37 -0.60 -0.55 8.46 7.69 2k8fA4 SER 19 HA 0.09 0.02 0.67 -0.75 4.49 4.52 2k8fA4 SER 19 HB2 0.03 0.01 0.02 -0.04 3.95 3.97 2k8fA4 SER 19 HB3 0.02 0.13 0.09 -0.04 3.93 4.14 2k8fA4 LEU 20 H 0.01 0.95 0.20 -0.55 8.37 8.99 2k8fA4 LEU 20 HA 0.04 0.01 0.46 -0.75 4.35 4.10 2k8fA4 LEU 20 HB2 0.04 -0.04 0.08 -0.04 1.64 1.69 2k8fA4 LEU 20 HB3 0.01 0.10 0.16 -0.04 1.64 1.87 2k8fA4 LEU 20 HG 0.00 0.04 -0.28 -0.04 1.64 1.36 2k8fA4 LEU 20 HD13 0.13 -0.02 -0.06 -0.04 0.93 0.94 2k8fA4 LEU 20 HD23 0.06 -0.01 -0.09 -0.04 0.89 0.82 2k8fA4 VAL 21 H -0.04 0.94 0.09 -0.55 8.24 8.69 2k8fA4 VAL 21 HA -0.03 0.02 0.37 -0.75 4.13 3.74 2k8fA4 VAL 21 HB -0.09 0.17 0.00 -0.04 2.12 2.17 2k8fA4 VAL 21 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 2k8fA4 VAL 21 HG23 -0.58 -0.03 0.00 -0.04 0.95 0.31 2k8fA4 HIS 22 H 0.09 0.27 -0.52 -0.55 8.41 7.71 2k8fA4 HIS 22 HA -0.00 0.10 0.68 -0.75 4.63 4.65 2k8fA4 HIS 22 HB2 -0.01 0.10 0.19 -0.04 3.26 3.50 2k8fA4 HIS 22 HB3 -0.01 -0.03 0.27 -0.04 3.20 3.39 2k8fA4 HIS 22 HD2 0.00 0.05 0.06 -0.04 6.97 7.03 2k8fA4 HIS 22 HE1 0.00 -0.07 0.02 -0.04 7.75 7.66 2k8fA4 ALA 23 H 0.05 0.84 0.14 -0.55 8.40 8.89 2k8fA4 ALA 23 HA -0.12 0.02 0.51 -0.75 4.34 4.01 2k8fA4 ALA 23 HB3 0.01 -0.04 0.13 -0.04 1.41 1.47 2k8fA4 ALA 24 H -0.01 0.50 -0.34 -0.55 8.40 8.01 2k8fA4 ALA 24 HA -0.02 0.11 0.62 -0.75 4.34 4.29 2k8fA4 ALA 24 HB3 0.02 -0.02 0.06 -0.04 1.41 1.43 2k8fA4 GLN 25 H -0.06 0.07 -0.61 -0.55 8.47 7.32 2k8fA4 GLN 25 HA -0.03 0.12 0.78 -0.75 4.36 4.48 2k8fA4 GLN 25 HB2 0.00 0.21 0.14 -0.04 2.15 2.46 2k8fA4 GLN 25 HB3 0.01 -0.07 0.10 -0.04 2.02 2.02 2k8fA4 GLN 25 HG2 0.02 0.02 -0.55 -0.04 2.40 1.85 2k8fA4 GLN 25 HG3 0.03 0.15 -0.10 -0.04 2.39 2.43 2k8fA4 GLN 25 HE21 0.09 -0.01 0.09 -0.04 6.97 7.10 2k8fA4 GLN 25 HE22 0.22 -0.05 0.02 -0.04 7.69 7.84 2k8fA4 CYS 26 H -0.19 0.40 0.02 -0.55 8.50 8.19 2k8fA4 CYS 26 HA -0.13 0.14 0.84 -0.75 4.58 4.68 2k8fA4 CYS 26 HB2 -0.84 0.03 0.17 -0.04 2.97 2.28 2k8fA4 CYS 26 HB3 -0.72 -0.08 0.25 -0.04 2.97 2.38 2k8fA4 ARG 27 H -0.07 0.39 -0.22 -0.55 8.46 8.01 2k8fA4 ARG 27 HA -0.05 0.12 0.53 -0.75 4.34 4.18 2k8fA4 ARG 27 HB2 -0.04 0.07 -0.08 -0.04 1.90 1.81 2k8fA4 ARG 27 HB3 -0.03 0.03 0.08 -0.04 1.80 1.84 2k8fA4 ARG 27 HG2 -0.02 0.02 0.01 -0.04 1.67 1.64 2k8fA4 ARG 27 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.62 2k8fA4 ARG 27 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 2k8fA4 ARG 27 HD3 -0.03 0.05 -0.04 -0.04 3.22 3.17 2k8fA4 ASN 28 H -0.07 0.52 -0.53 -0.55 8.53 7.90 2k8fA4 ASN 28 HA -0.02 0.16 0.46 -0.75 4.76 4.61 2k8fA4 ASN 28 HB2 -0.02 0.07 0.01 -0.04 2.88 2.90 2k8fA4 ASN 28 HB3 -0.02 -0.14 0.07 -0.04 2.79 2.66 2k8fA4 ASN 28 HD21 0.00 0.06 0.03 -0.04 7.03 7.08 2k8fA4 ASN 28 HD22 0.01 0.03 -0.01 -0.04 7.74 7.72 2k8fA4 ALA 29 H -0.02 0.12 -0.04 -0.55 8.40 7.91 2k8fA4 ALA 29 HA -0.01 0.06 0.32 -0.75 4.34 3.95 2k8fA4 ALA 29 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 2k8fA4 ASN 30 H -0.00 0.25 -0.64 -0.55 8.53 7.60 2k8fA4 ASN 30 HA 0.00 0.21 0.60 -0.75 4.76 4.82 2k8fA4 ASN 30 HB2 0.01 -0.01 -0.05 -0.04 2.88 2.79 2k8fA4 ASN 30 HB3 0.01 0.01 0.08 -0.04 2.79 2.84 2k8fA4 ASN 30 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 2k8fA4 ASN 30 HD22 0.00 0.02 -0.02 -0.04 7.74 7.70 2k8fA4 CYS 31 H 0.00 -0.07 -0.48 -0.55 8.50 7.41 2k8fA4 CYS 31 HA 0.04 -0.01 0.32 -0.75 4.58 4.18 2k8fA4 CYS 31 HB2 -0.01 0.01 0.09 -0.04 2.97 3.02 2k8fA4 CYS 31 HB3 0.02 0.00 0.02 -0.04 2.97 2.97 2k8fA4 SER 32 H 0.04 0.11 0.16 -0.55 8.46 8.22 2k8fA4 SER 32 HA 0.02 0.22 0.61 -0.75 4.49 4.58 2k8fA4 SER 32 HB2 0.01 -0.00 0.22 -0.04 3.95 4.14 2k8fA4 SER 32 HB3 0.02 0.08 0.13 -0.04 3.93 4.11 2k8fA4 LEU 33 H 0.04 0.03 -0.57 -0.55 8.37 7.33 2k8fA4 LEU 33 HA 0.02 0.30 0.87 -0.75 4.35 4.78 2k8fA4 LEU 33 HB2 0.08 -0.04 0.17 -0.04 1.64 1.81 2k8fA4 LEU 33 HB3 0.04 -0.05 0.08 -0.04 1.64 1.67 2k8fA4 LEU 33 HG 0.03 0.04 -0.21 -0.04 1.64 1.45 2k8fA4 LEU 33 HD13 0.08 0.01 0.00 -0.04 0.93 0.98 2k8fA4 LEU 33 HD23 -0.01 0.03 0.00 -0.04 0.89 0.87 2k8fA4 PRO 34 HA 0.01 0.10 0.29 -0.51 4.44 4.34 2k8fA4 PRO 34 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 2k8fA4 PRO 34 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 2k8fA4 PRO 34 HG2 0.01 0.06 0.09 -0.04 2.03 2.14 2k8fA4 PRO 34 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 2k8fA4 PRO 34 HD2 0.01 0.06 0.25 -0.04 3.68 3.96 2k8fA4 PRO 34 HD3 0.01 0.49 0.17 -0.04 3.65 4.28 2k8fA4 SER 35 H 0.02 0.09 -0.55 -0.55 8.46 7.47 2k8fA4 SER 35 HA 0.02 0.10 0.40 -0.75 4.49 4.25 2k8fA4 SER 35 HB2 0.02 -0.02 0.01 -0.04 3.95 3.92 2k8fA4 SER 35 HB3 0.02 0.04 -0.01 -0.04 3.93 3.94 2k8fA4 CYS 36 H 0.04 0.49 -0.13 -0.55 8.50 8.35 2k8fA4 CYS 36 HA 0.03 0.09 0.55 -0.75 4.58 4.50 2k8fA4 CYS 36 HB2 0.05 0.10 0.21 -0.04 2.97 3.29 2k8fA4 CYS 36 HB3 0.01 0.04 0.03 -0.04 2.97 3.01 2k8fA4 GLN 37 H 0.02 0.38 -0.05 -0.55 8.47 8.27 2k8fA4 GLN 37 HA 0.01 0.06 0.38 -0.75 4.36 4.05 2k8fA4 GLN 37 HB2 0.01 0.07 0.07 -0.04 2.15 2.26 2k8fA4 GLN 37 HB3 0.01 0.02 0.01 -0.04 2.02 2.01 2k8fA4 GLN 37 HG2 0.01 0.02 0.01 -0.04 2.40 2.39 2k8fA4 GLN 37 HG3 0.02 -0.01 -0.06 -0.04 2.39 2.30 2k8fA4 GLN 37 HE21 0.01 0.45 -0.05 -0.04 6.97 7.34 2k8fA4 GLN 37 HE22 0.01 -0.06 -0.05 -0.04 7.69 7.55 2k8fA4 LYS 38 H 0.02 0.42 -0.43 -0.55 8.42 7.87 2k8fA4 LYS 38 HA 0.02 0.09 0.56 -0.75 4.32 4.23 2k8fA4 LYS 38 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 2k8fA4 LYS 38 HB3 0.02 0.23 0.15 -0.04 1.79 2.14 2k8fA4 LYS 38 HG2 0.02 -0.06 -0.12 -0.04 1.46 1.26 2k8fA4 LYS 38 HG3 0.01 -0.03 -0.03 -0.04 1.46 1.38 2k8fA4 LYS 38 HD2 0.02 -0.08 0.02 -0.04 1.69 1.61 2k8fA4 LYS 38 HD3 0.02 0.24 -0.11 -0.04 1.68 1.80 2k8fA4 LYS 38 HE2 0.03 -0.04 -0.17 -0.04 2.99 2.76 2k8fA4 LYS 38 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 2k8fA4 MET 39 H 0.02 0.34 -0.28 -0.55 8.47 8.00 2k8fA4 MET 39 HA 0.04 0.04 0.58 -0.75 4.52 4.42 2k8fA4 MET 39 HB2 0.03 0.09 0.27 -0.04 2.15 2.50 2k8fA4 MET 39 HB3 0.03 -0.04 -0.03 -0.04 2.03 1.94 2k8fA4 MET 39 HG2 0.03 0.10 0.06 -0.04 2.63 2.78 2k8fA4 MET 39 HG3 0.03 -0.08 -0.12 -0.04 2.56 2.35 2k8fA4 MET 39 HE3 0.05 -0.02 0.01 -0.04 2.10 2.10 2k8fA4 LYS 40 H 0.02 0.78 -0.05 -0.55 8.42 8.62 2k8fA4 LYS 40 HA 0.02 0.05 0.50 -0.75 4.32 4.13 2k8fA4 LYS 40 HB2 0.01 0.10 0.16 -0.04 1.87 2.10 2k8fA4 LYS 40 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 2k8fA4 LYS 40 HG2 -0.01 0.12 0.06 -0.04 1.46 1.59 2k8fA4 LYS 40 HG3 -0.00 0.10 0.03 -0.04 1.46 1.55 2k8fA4 LYS 40 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 2k8fA4 LYS 40 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 2k8fA4 LYS 40 HE2 -0.05 0.22 0.10 -0.04 2.99 3.22 2k8fA4 LYS 40 HE3 -0.03 -0.09 0.03 -0.04 2.99 2.85 2k8fA4 ARG 41 H 0.03 0.41 -0.33 -0.55 8.46 8.03 2k8fA4 ARG 41 HA 0.05 0.01 0.31 -0.75 4.34 3.95 2k8fA4 ARG 41 HB2 0.02 0.21 0.24 -0.04 1.90 2.33 2k8fA4 ARG 41 HB3 0.03 0.16 0.07 -0.04 1.80 2.02 2k8fA4 ARG 41 HG2 0.02 -0.04 -0.00 -0.04 1.67 1.61 2k8fA4 ARG 41 HG3 0.02 -0.01 0.05 -0.04 1.67 1.69 2k8fA4 ARG 41 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 2k8fA4 ARG 41 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 2k8fA4 VAL 42 H 0.06 0.24 -0.66 -0.55 8.24 7.33 2k8fA4 VAL 42 HA 0.15 0.01 0.46 -0.75 4.13 4.00 2k8fA4 VAL 42 HB 0.06 0.15 0.24 -0.04 2.12 2.53 2k8fA4 VAL 42 HG13 0.07 -0.03 -0.09 -0.04 0.97 0.88 2k8fA4 VAL 42 HG23 0.06 0.02 0.04 -0.04 0.95 1.03 2k8fA4 VAL 43 H 0.06 0.78 0.10 -0.55 8.24 8.63 2k8fA4 VAL 43 HA 0.08 0.01 0.54 -0.75 4.13 4.02 2k8fA4 VAL 43 HB 0.03 0.02 0.20 -0.04 2.12 2.32 2k8fA4 VAL 43 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.87 2k8fA4 VAL 43 HG23 0.08 0.03 0.02 -0.04 0.95 1.05 2k8fA4 GLN 44 H 0.04 0.89 0.19 -0.55 8.47 9.04 2k8fA4 GLN 44 HA 0.01 0.01 0.36 -0.75 4.36 3.98 2k8fA4 GLN 44 HB2 0.04 0.08 -0.04 -0.04 2.15 2.18 2k8fA4 GLN 44 HB3 0.03 -0.05 0.01 -0.04 2.02 1.97 2k8fA4 GLN 44 HG2 0.01 0.00 0.14 -0.04 2.40 2.51 2k8fA4 GLN 44 HG3 0.01 -0.06 -0.06 -0.04 2.39 2.24 2k8fA4 GLN 44 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2k8fA4 GLN 44 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.64 2k8fA4 HIS 45 H 0.12 0.26 -0.71 -0.55 8.41 7.54 2k8fA4 HIS 45 HA 0.02 0.04 0.62 -0.75 4.63 4.55 2k8fA4 HIS 45 HB2 0.01 -0.06 0.09 -0.04 3.26 3.27 2k8fA4 HIS 45 HB3 0.02 0.32 0.26 -0.04 3.20 3.76 2k8fA4 HIS 45 HD2 0.02 0.00 -0.03 -0.04 6.97 6.92 2k8fA4 HIS 45 HE1 0.01 -0.06 -0.06 -0.04 7.75 7.61 2k8fA4 THR 46 H -0.06 0.60 -0.06 -0.55 8.28 8.22 2k8fA4 THR 46 HA -0.43 -0.11 0.37 -0.75 4.39 3.46 2k8fA4 THR 46 HB 0.05 0.08 0.26 -0.04 4.32 4.66 2k8fA4 THR 46 HG23 0.08 -0.04 -0.10 -0.04 1.22 1.11 2k8fA4 LYS 47 H -0.04 0.51 -0.29 -0.55 8.42 8.05 2k8fA4 LYS 47 HA -0.01 0.09 0.57 -0.75 4.32 4.22 2k8fA4 LYS 47 HB2 -0.02 0.08 0.02 -0.04 1.87 1.92 2k8fA4 LYS 47 HB3 -0.02 -0.03 0.00 -0.04 1.79 1.70 2k8fA4 LYS 47 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.36 2k8fA4 LYS 47 HG3 -0.02 0.11 0.03 -0.04 1.46 1.54 2k8fA4 LYS 47 HD2 -0.06 -0.01 -0.00 -0.04 1.69 1.58 2k8fA4 LYS 47 HD3 -0.14 -0.04 0.01 -0.04 1.68 1.47 2k8fA4 LYS 47 HE2 -0.05 0.01 -0.06 -0.04 2.99 2.85 2k8fA4 LYS 47 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 2k8fA4 GLY 48 H -0.03 0.22 -0.29 -0.55 8.43 7.78 2k8fA4 GLY 48 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 2k8fA4 GLY 48 HA3 0.05 0.01 0.36 -0.51 4.01 3.92 2k8fA4 CYS 49 H -0.07 0.30 -0.86 -0.55 8.50 7.33 2k8fA4 CYS 49 HA 0.01 0.12 0.94 -0.75 4.58 4.90 2k8fA4 CYS 49 HB2 -0.06 0.16 0.08 -0.04 2.97 3.10 2k8fA4 CYS 49 HB3 0.01 -0.37 0.04 -0.04 2.97 2.61 2k8fA4 LYS 50 H 0.01 0.16 0.21 -0.55 8.42 8.24 2k8fA4 LYS 50 HA 0.00 0.24 0.68 -0.75 4.32 4.49 2k8fA4 LYS 50 HB2 0.01 -0.05 0.14 -0.04 1.87 1.92 2k8fA4 LYS 50 HB3 0.01 0.04 0.07 -0.04 1.79 1.86 2k8fA4 LYS 50 HG2 0.01 0.03 0.02 -0.04 1.46 1.47 2k8fA4 LYS 50 HG3 0.01 0.01 0.04 -0.04 1.46 1.47 2k8fA4 LYS 50 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 2k8fA4 LYS 50 HD3 0.00 0.12 -0.08 -0.04 1.68 1.68 2k8fA4 LYS 50 HE2 0.00 0.05 -0.04 -0.04 2.99 2.96 2k8fA4 LYS 50 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 2k8fA4 ARG 51 H 0.01 0.06 0.08 -0.55 8.46 8.06 2k8fA4 ARG 51 HA 0.01 0.17 0.47 -0.75 4.34 4.24 2k8fA4 ARG 51 HB2 0.01 0.06 0.11 -0.04 1.90 2.04 2k8fA4 ARG 51 HB3 0.01 -0.05 0.11 -0.04 1.80 1.83 2k8fA4 ARG 51 HG2 0.01 0.02 0.02 -0.04 1.67 1.68 2k8fA4 ARG 51 HG3 0.01 0.05 -0.00 -0.04 1.67 1.68 2k8fA4 ARG 51 HD2 0.01 -0.07 -0.51 -0.04 3.22 2.60 2k8fA4 ARG 51 HD3 0.01 0.06 -0.13 -0.04 3.22 3.12 2k8fA4 LYS 52 H -0.00 0.06 -0.28 -0.55 8.42 7.64 2k8fA4 LYS 52 HA -0.00 -0.11 0.49 -0.75 4.32 3.94 2k8fA4 LYS 52 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 2k8fA4 LYS 52 HB3 -0.06 0.20 0.09 -0.04 1.79 1.98 2k8fA4 LYS 52 HG2 -0.08 0.24 -0.23 -0.04 1.46 1.34 2k8fA4 LYS 52 HG3 -0.03 -0.30 0.03 -0.04 1.46 1.12 2k8fA4 LYS 52 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 2k8fA4 LYS 52 HD3 -0.47 0.19 -0.03 -0.04 1.68 1.33 2k8fA4 LYS 52 HE2 -0.12 0.09 -0.03 -0.04 2.99 2.88 2k8fA4 LYS 52 HE3 -0.00 -0.29 -0.03 -0.04 2.99 2.63 2k8fA4 THR 53 H -0.01 0.35 -0.24 -0.55 8.28 7.83 2k8fA4 THR 53 HA 0.04 0.02 0.35 -0.75 4.39 4.05 2k8fA4 THR 53 HB 0.02 0.04 0.23 -0.04 4.32 4.56 2k8fA4 THR 53 HG23 0.07 -0.02 -0.11 -0.04 1.22 1.12 2k8fA4 ASN 54 H 0.01 0.25 -0.61 -0.55 8.53 7.63 2k8fA4 ASN 54 HA 0.01 0.09 0.38 -0.75 4.76 4.49 2k8fA4 ASN 54 HB2 0.00 0.11 0.06 -0.04 2.88 3.01 2k8fA4 ASN 54 HB3 0.00 -0.02 0.13 -0.04 2.79 2.86 2k8fA4 ASN 54 HD21 0.01 -0.09 0.07 -0.04 7.03 6.98 2k8fA4 ASN 54 HD22 0.01 -0.07 -0.01 -0.04 7.74 7.63 2k8fA4 GLY 55 H -0.01 0.64 -0.73 -0.55 8.43 7.78 2k8fA4 GLY 55 HA2 -0.05 -0.13 -0.01 -0.51 4.01 3.32 2k8fA4 GLY 55 HA3 -0.03 0.17 0.68 -0.51 4.01 4.32 2k8fA4 GLY 56 H -0.01 0.21 -0.05 -0.55 8.43 8.04 2k8fA4 GLY 56 HA2 0.00 0.04 0.28 -0.51 4.01 3.82 2k8fA4 GLY 56 HA3 0.00 -0.03 0.21 -0.51 4.01 3.68 2k8fA4 CYS 57 H 0.00 0.03 -0.08 -0.55 8.50 7.89 2k8fA4 CYS 57 HA 0.02 0.25 0.69 -0.75 4.58 4.78 2k8fA4 CYS 57 HB2 0.03 0.01 0.10 -0.04 2.97 3.08 2k8fA4 CYS 57 HB3 0.03 -0.25 0.02 -0.04 2.97 2.73 2k8fA4 PRO 58 HA -0.00 0.15 0.39 -0.51 4.44 4.46 2k8fA4 PRO 58 HB2 0.01 0.02 0.03 -0.04 2.28 2.29 2k8fA4 PRO 58 HB3 0.00 0.07 0.12 -0.04 2.02 2.17 2k8fA4 PRO 58 HG2 0.01 0.05 0.10 -0.04 2.03 2.16 2k8fA4 PRO 58 HG3 0.01 0.11 0.12 -0.04 2.03 2.23 2k8fA4 PRO 58 HD2 0.02 0.06 0.23 -0.04 3.68 3.95 2k8fA4 PRO 58 HD3 0.01 0.26 0.29 -0.04 3.65 4.17 2k8fA4 ILE 59 H 0.02 0.11 -0.35 -0.55 8.25 7.48 2k8fA4 ILE 59 HA 0.01 0.10 0.42 -0.75 4.18 3.95 2k8fA4 ILE 59 HB 0.05 -0.04 0.04 -0.04 1.89 1.90 2k8fA4 ILE 59 HG12 0.04 0.03 0.01 -0.04 1.49 1.53 2k8fA4 ILE 59 HG13 0.04 -0.05 0.02 -0.04 1.21 1.17 2k8fA4 ILE 59 HG23 0.05 0.03 -0.12 -0.04 0.93 0.84 2k8fA4 ILE 59 HD13 0.09 0.02 -0.00 -0.04 0.88 0.95 2k8fA4 CYS 60 H -0.01 0.11 -0.23 -0.55 8.50 7.82 2k8fA4 CYS 60 HA -0.10 0.08 0.51 -0.75 4.58 4.32 2k8fA4 CYS 60 HB2 -0.04 -0.10 -0.01 -0.04 2.97 2.78 2k8fA4 CYS 60 HB3 -0.04 0.01 0.05 -0.04 2.97 2.96 2k8fA4 LYS 61 H -0.04 0.76 -0.03 -0.55 8.42 8.56 2k8fA4 LYS 61 HA -0.06 0.08 0.43 -0.75 4.32 4.02 2k8fA4 LYS 61 HB2 -0.02 0.40 0.03 -0.04 1.87 2.25 2k8fA4 LYS 61 HB3 -0.02 -0.09 0.07 -0.04 1.79 1.70 2k8fA4 LYS 61 HG2 -0.02 -0.08 -0.00 -0.04 1.46 1.32 2k8fA4 LYS 61 HG3 -0.02 0.07 0.05 -0.04 1.46 1.52 2k8fA4 LYS 61 HD2 -0.01 -0.08 -0.04 -0.04 1.69 1.52 2k8fA4 LYS 61 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.57 2k8fA4 LYS 61 HE2 -0.01 0.13 -0.06 -0.04 2.99 3.01 2k8fA4 LYS 61 HE3 -0.01 -0.04 -0.12 -0.04 2.99 2.78 2k8fA4 GLN 62 H -0.03 0.71 -0.12 -0.55 8.47 8.48 2k8fA4 GLN 62 HA -0.01 0.03 0.46 -0.75 4.36 4.08 2k8fA4 GLN 62 HB2 -0.01 -0.00 0.15 -0.04 2.15 2.25 2k8fA4 GLN 62 HB3 -0.01 0.03 0.15 -0.04 2.02 2.15 2k8fA4 GLN 62 HG2 -0.00 -0.05 -0.16 -0.04 2.40 2.14 2k8fA4 GLN 62 HG3 0.00 -0.02 0.05 -0.04 2.39 2.38 2k8fA4 GLN 62 HE21 -0.00 -0.03 -0.04 -0.04 6.97 6.86 2k8fA4 GLN 62 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 2k8fA4 LEU 63 H -0.07 0.54 -0.23 -0.55 8.37 8.06 2k8fA4 LEU 63 HA -0.05 -0.04 0.45 -0.75 4.35 3.96 2k8fA4 LEU 63 HB2 -0.04 0.08 0.19 -0.04 1.64 1.82 2k8fA4 LEU 63 HB3 -0.20 0.05 0.20 -0.04 1.64 1.64 2k8fA4 LEU 63 HG -0.19 -0.05 -0.14 -0.04 1.64 1.23 2k8fA4 LEU 63 HD13 0.05 -0.03 0.03 -0.04 0.93 0.94 2k8fA4 LEU 63 HD23 0.16 0.00 -0.04 -0.04 0.89 0.97 2k8fA4 ILE 64 H -0.24 0.68 -0.23 -0.55 8.25 7.91 2k8fA4 ILE 64 HA -0.52 -0.04 0.37 -0.75 4.18 3.24 2k8fA4 ILE 64 HB -0.16 0.17 0.17 -0.04 1.89 2.03 2k8fA4 ILE 64 HG12 -0.47 -0.10 0.03 -0.04 1.49 0.91 2k8fA4 ILE 64 HG13 -0.52 0.01 0.12 -0.04 1.21 0.77 2k8fA4 ILE 64 HG23 -0.11 -0.02 -0.11 -0.04 0.93 0.65 2k8fA4 ILE 64 HD13 -0.10 0.04 -0.12 -0.04 0.88 0.66 2k8fA4 ALA 65 H -0.07 0.40 -0.36 -0.55 8.40 7.83 2k8fA4 ALA 65 HA -0.03 0.06 0.46 -0.75 4.34 4.07 2k8fA4 ALA 65 HB3 0.05 0.04 0.13 -0.04 1.41 1.59 2k8fA4 LEU 66 H 0.03 0.74 0.00 -0.55 8.37 8.60 2k8fA4 LEU 66 HA 0.23 -0.00 0.42 -0.75 4.35 4.24 2k8fA4 LEU 66 HB2 0.04 -0.00 0.11 -0.04 1.64 1.75 2k8fA4 LEU 66 HB3 0.03 0.09 0.19 -0.04 1.64 1.91 2k8fA4 LEU 66 HG 0.07 -0.01 -0.23 -0.04 1.64 1.44 2k8fA4 LEU 66 HD13 0.04 -0.02 0.07 -0.04 0.93 0.98 2k8fA4 LEU 66 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2k8fA4 ALA 67 H 0.01 0.80 -0.25 -0.55 8.40 8.41 2k8fA4 ALA 67 HA 0.19 -0.07 0.38 -0.75 4.34 4.08 2k8fA4 ALA 67 HB3 0.08 0.03 0.07 -0.04 1.41 1.54 2k8fA4 ALA 68 H 0.02 0.34 -0.52 -0.55 8.40 7.69 2k8fA4 ALA 68 HA -0.03 0.01 0.36 -0.75 4.34 3.92 2k8fA4 ALA 68 HB3 -0.19 0.02 0.14 -0.04 1.41 1.34 2k8fA4 TYR 69 H 0.12 0.46 -0.12 -0.55 8.29 8.20 2k8fA4 TYR 69 HA 0.04 0.04 0.41 -0.75 4.56 4.30 2k8fA4 TYR 69 HB2 0.05 0.13 0.18 -0.04 3.06 3.38 2k8fA4 TYR 69 HB3 0.05 -0.05 0.03 -0.04 2.98 2.96 2k8fA4 TYR 69 HD2 0.02 0.06 0.03 -0.04 7.15 7.23 2k8fA4 TYR 69 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.75 2k8fA4 HIS 70 H 0.27 0.46 -0.14 -0.55 8.41 8.45 2k8fA4 HIS 70 HA 0.12 0.01 0.49 -0.75 4.63 4.50 2k8fA4 HIS 70 HB2 0.09 -0.02 0.09 -0.04 3.26 3.38 2k8fA4 HIS 70 HB3 0.10 0.05 0.15 -0.04 3.20 3.45 2k8fA4 HIS 70 HD2 0.08 -0.03 -0.07 -0.04 6.97 6.92 2k8fA4 HIS 70 HE1 0.10 0.00 -0.01 -0.04 7.75 7.79 2k8fA4 ALA 71 H 0.09 0.92 0.04 -0.55 8.40 8.90 2k8fA4 ALA 71 HA -0.15 -0.03 0.40 -0.75 4.34 3.79 2k8fA4 ALA 71 HB3 0.02 -0.02 0.07 -0.04 1.41 1.43 2k8fA4 LYS 72 H 0.01 0.16 -0.83 -0.55 8.42 7.21 2k8fA4 LYS 72 HA -0.02 0.08 0.47 -0.75 4.32 4.09 2k8fA4 LYS 72 HB2 0.03 0.14 0.20 -0.04 1.87 2.20 2k8fA4 LYS 72 HB3 0.02 -0.09 -0.04 -0.04 1.79 1.64 2k8fA4 LYS 72 HG2 -0.04 -0.05 -0.02 -0.04 1.46 1.31 2k8fA4 LYS 72 HG3 -0.06 0.11 -0.01 -0.04 1.46 1.46 2k8fA4 LYS 72 HD2 -0.19 -0.02 -0.15 -0.04 1.69 1.28 2k8fA4 LYS 72 HD3 -0.07 -0.07 -0.04 -0.04 1.68 1.46 2k8fA4 LYS 72 HE2 -0.08 -0.01 -0.05 -0.04 2.99 2.81 2k8fA4 LYS 72 HE3 -0.14 0.01 -0.07 -0.04 2.99 2.75 2k8fA4 HIS 73 H 0.14 0.43 0.06 -0.55 8.41 8.49 2k8fA4 HIS 73 HA 0.01 -0.01 0.38 -0.75 4.63 4.26 2k8fA4 HIS 73 HB2 0.07 -0.02 0.15 -0.04 3.26 3.43 2k8fA4 HIS 73 HB3 0.07 0.03 0.18 -0.04 3.20 3.43 2k8fA4 HIS 73 HD2 0.04 -0.01 0.04 -0.04 6.97 6.99 2k8fA4 HIS 73 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.69 2k8fA4 CYS 74 H -0.10 0.64 -0.22 -0.55 8.50 8.27 2k8fA4 CYS 74 HA -0.10 -0.06 0.57 -0.75 4.58 4.24 2k8fA4 CYS 74 HB2 -0.35 -0.06 0.09 -0.04 2.97 2.61 2k8fA4 CYS 74 HB3 -0.26 0.06 0.17 -0.04 2.97 2.90 2k8fA4 GLN 75 H -0.12 0.17 0.26 -0.55 8.47 8.22 2k8fA4 GLN 75 HA -0.06 0.24 0.50 -0.75 4.36 4.29 2k8fA4 GLN 75 HB2 -0.10 0.09 0.13 -0.04 2.15 2.23 2k8fA4 GLN 75 HB3 -0.07 -0.09 0.06 -0.04 2.02 1.89 2k8fA4 GLN 75 HG2 -0.05 -0.07 0.06 -0.04 2.40 2.31 2k8fA4 GLN 75 HG3 -0.04 -0.04 0.16 -0.04 2.39 2.43 2k8fA4 GLN 75 HE21 -0.03 -0.05 0.07 -0.04 6.97 6.92 2k8fA4 GLN 75 HE22 -0.03 0.00 0.04 -0.04 7.69 7.66 2k8fA4 GLU 76 H -0.06 -0.01 -0.51 -0.55 8.60 7.48 2k8fA4 GLU 76 HA -0.02 0.18 0.82 -0.75 4.29 4.51 2k8fA4 GLU 76 HB2 -0.02 0.00 -0.09 -0.04 2.09 1.95 2k8fA4 GLU 76 HB3 -0.02 -0.05 -0.05 -0.04 1.99 1.83 2k8fA4 GLU 76 HG2 -0.01 0.05 -0.48 -0.04 2.34 1.86 2k8fA4 GLU 76 HG3 -0.01 -0.00 -0.02 -0.04 2.34 2.27 2k8fA4 ASN 77 H -0.02 0.18 0.01 -0.55 8.53 8.16 2k8fA4 ASN 77 HA -0.02 0.10 0.48 -0.75 4.76 4.57 2k8fA4 ASN 77 HB2 -0.01 0.02 0.13 -0.04 2.88 2.98 2k8fA4 ASN 77 HB3 -0.01 -0.03 -0.02 -0.04 2.79 2.69 2k8fA4 ASN 77 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.92 2k8fA4 ASN 77 HD22 -0.01 0.13 -0.16 -0.04 7.74 7.66 2k8fA4 LYS 78 H -0.01 0.37 0.13 -0.55 8.42 8.35 2k8fA4 LYS 78 HA 0.01 0.04 0.27 -0.75 4.32 3.88 2k8fA4 LYS 78 HB2 0.03 -0.11 0.15 -0.04 1.87 1.90 2k8fA4 LYS 78 HB3 0.04 0.02 0.05 -0.04 1.79 1.86 2k8fA4 LYS 78 HG2 0.02 0.13 0.08 -0.04 1.46 1.64 2k8fA4 LYS 78 HG3 0.11 -0.02 0.05 -0.04 1.46 1.57 2k8fA4 LYS 78 HD2 0.07 0.00 0.03 -0.04 1.69 1.75 2k8fA4 LYS 78 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 2k8fA4 LYS 78 HE2 0.07 0.01 0.00 -0.04 2.99 3.03 2k8fA4 LYS 78 HE3 0.17 -0.01 0.00 -0.04 2.99 3.11 2k8fA4 CYS 79 H -0.00 -0.01 -0.30 -0.55 8.50 7.64 2k8fA4 CYS 79 HA -0.02 -0.00 0.22 -0.75 4.58 4.02 2k8fA4 CYS 79 HB2 -0.01 0.10 0.15 -0.04 2.97 3.17 2k8fA4 CYS 79 HB3 -0.01 0.05 0.33 -0.04 2.97 3.30 2k8fA4 PRO 80 HA -0.04 0.12 0.50 -0.51 4.44 4.51 2k8fA4 PRO 80 HB2 -0.03 0.32 0.15 -0.04 2.28 2.68 2k8fA4 PRO 80 HB3 -0.02 0.01 0.10 -0.04 2.02 2.06 2k8fA4 PRO 80 HG2 0.01 -0.02 0.08 -0.04 2.03 2.05 2k8fA4 PRO 80 HG3 -0.00 0.09 0.09 -0.04 2.03 2.16 2k8fA4 PRO 80 HD2 0.01 -0.14 -0.15 -0.04 3.68 3.36 2k8fA4 PRO 80 HD3 -0.00 0.32 -0.29 -0.04 3.65 3.64 2k8fA4 VAL 81 H -0.01 0.04 -0.06 -0.55 8.24 7.66 2k8fA4 VAL 81 HA -0.10 0.16 0.39 -0.75 4.13 3.82 2k8fA4 VAL 81 HB 0.03 -0.11 0.12 -0.04 2.12 2.12 2k8fA4 VAL 81 HG13 0.11 -0.03 -0.03 -0.04 0.97 0.98 2k8fA4 VAL 81 HG23 0.09 0.03 0.01 -0.04 0.95 1.03 2k8fA4 PRO 82 HA -0.19 0.15 0.33 -0.51 4.44 4.23 2k8fA4 PRO 82 HB2 -0.92 -0.05 0.06 -0.04 2.28 1.33 2k8fA4 PRO 82 HB3 -0.28 0.07 0.07 -0.04 2.02 1.84 2k8fA4 PRO 82 HG2 -0.48 -0.00 0.10 -0.04 2.03 1.61 2k8fA4 PRO 82 HG3 -0.24 0.14 0.14 -0.04 2.03 2.03 2k8fA4 PRO 82 HD2 -0.62 -0.04 0.23 -0.04 3.68 3.21 2k8fA4 PRO 82 HD3 -0.23 0.42 0.37 -0.04 3.65 4.17 2k8fA4 PHE 83 H -1.17 0.16 -0.08 -0.55 8.34 6.70 2k8fA4 PHE 83 HA 0.00 0.13 0.36 -0.75 4.62 4.35 2k8fA4 PHE 83 HB2 0.02 -0.02 -0.03 -0.04 3.15 3.09 2k8fA4 PHE 83 HB3 0.01 0.09 0.00 -0.04 3.06 3.12 2k8fA4 PHE 83 HD2 0.02 0.02 -0.02 -0.04 7.28 7.26 2k8fA4 PHE 83 HE2 0.00 0.03 -0.02 -0.04 7.38 7.36 2k8fA4 PHE 83 HZ -0.01 0.00 -0.01 -0.04 7.32 7.26 2k8fA4 CYS 84 H 0.09 0.09 -0.32 -0.55 8.50 7.82 2k8fA4 CYS 84 HA 0.06 0.11 0.36 -0.75 4.58 4.35 2k8fA4 CYS 84 HB2 0.00 0.12 0.10 -0.04 2.97 3.16 2k8fA4 CYS 84 HB3 0.06 -0.05 0.09 -0.04 2.97 3.04 2k8fA4 LEU 85 H -0.01 0.38 -0.33 -0.55 8.37 7.86 2k8fA4 LEU 85 HA -0.01 -0.03 0.42 -0.75 4.35 3.98 2k8fA4 LEU 85 HB2 -0.03 0.22 0.10 -0.04 1.64 1.88 2k8fA4 LEU 85 HB3 -0.02 -0.00 -0.03 -0.04 1.64 1.55 2k8fA4 LEU 85 HG -0.02 -0.12 -0.06 -0.04 1.64 1.40 2k8fA4 LEU 85 HD13 -0.04 0.03 -0.06 -0.04 0.93 0.82 2k8fA4 LEU 85 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 2k8fA4 ASN 86 H 0.02 0.37 -0.23 -0.55 8.53 8.15 2k8fA4 ASN 86 HA 0.02 0.04 0.37 -0.75 4.76 4.43 2k8fA4 ASN 86 HB2 0.11 0.07 0.15 -0.04 2.88 3.16 2k8fA4 ASN 86 HB3 0.06 -0.03 0.03 -0.04 2.79 2.80 2k8fA4 ASN 86 HD21 0.18 -0.11 -0.19 -0.04 7.03 6.87 2k8fA4 ASN 86 HD22 0.01 -0.06 -0.18 -0.04 7.74 7.47 2k8fA4 ILE 87 H 0.04 0.40 -0.31 -0.55 8.25 7.83 2k8fA4 ILE 87 HA 0.01 0.11 0.72 -0.75 4.18 4.28 2k8fA4 ILE 87 HB 0.03 0.00 0.09 -0.04 1.89 1.97 2k8fA4 ILE 87 HG12 0.01 -0.01 -0.07 -0.04 1.49 1.38 2k8fA4 ILE 87 HG13 0.06 0.02 -0.12 -0.04 1.21 1.12 2k8fA4 ILE 87 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 2k8fA4 ILE 87 HD13 0.03 -0.03 -0.14 -0.04 0.88 0.70 2k8fA4 LYS 88 H 0.01 0.82 0.22 -0.55 8.42 8.91 2k8fA4 LYS 88 HA -0.01 0.11 0.59 -0.75 4.32 4.25 2k8fA4 LYS 88 HB2 -0.01 0.02 0.06 -0.04 1.87 1.90 2k8fA4 LYS 88 HB3 -0.02 -0.05 -0.08 -0.04 1.79 1.61 2k8fA4 LYS 88 HG2 -0.01 -0.10 -0.01 -0.04 1.46 1.29 2k8fA4 LYS 88 HG3 -0.03 0.08 -0.02 -0.04 1.46 1.45 2k8fA4 LYS 88 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 2k8fA4 LYS 88 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 2k8fA4 LYS 88 HE2 -0.03 -0.08 -0.07 -0.04 2.99 2.77 2k8fA4 LYS 88 HE3 -0.04 0.36 0.11 -0.04 2.99 3.37 2k8fA4 GLN 89 H -0.00 0.23 0.08 -0.55 8.47 8.24 2k8fA4 GLN 89 HA -0.01 0.07 0.59 -0.75 4.36 4.26 2k8fA4 GLN 89 HB2 -0.01 -0.15 0.14 -0.04 2.15 2.09 2k8fA4 GLN 89 HB3 -0.01 0.18 0.02 -0.04 2.02 2.18 2k8fA4 GLN 89 HG2 -0.01 0.02 0.07 -0.04 2.40 2.44 2k8fA4 GLN 89 HG3 -0.01 -0.04 0.07 -0.04 2.39 2.37 2k8fA4 GLN 89 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 2k8fA4 GLN 89 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2k8fA4 LYS 90 H 0.00 0.11 -0.61 -0.55 8.42 7.36 2k8fA4 LYS 90 HA 0.00 -0.01 0.09 -0.75 4.32 3.64 2k8fA4 LYS 90 HB2 0.00 0.14 -0.15 -0.04 1.87 1.82 2k8fA4 LYS 90 HB3 -0.00 -0.05 -0.07 -0.04 1.79 1.63 2k8fA4 LYS 90 HG2 0.00 -0.13 0.05 -0.04 1.46 1.34 2k8fA4 LYS 90 HG3 0.01 0.05 0.13 -0.04 1.46 1.60 2k8fA4 LYS 90 HD2 0.01 0.10 0.16 -0.04 1.69 1.91 2k8fA4 LYS 90 HD3 -0.00 -0.07 0.05 -0.04 1.68 1.61 2k8fA4 LYS 90 HE2 0.00 -0.07 0.03 -0.04 2.99 2.91 2k8fA4 LYS 90 HE3 0.01 -0.00 0.04 -0.04 2.99 2.99