============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 5 0.900 12.129 -10.855 -29.622 -99.200 -91.000 HIS 6 0.900 10.157 -17.577 -31.971 -99.200 -91.000 HIS 7 0.900 9.058 -14.297 -24.902 -99.200 -91.000 HIS 8 0.900 14.866 -21.328 -25.430 -99.200 -91.000 HIS 9 0.900 17.680 -14.995 -23.670 -99.200 -91.000 HIS 10 0.900 17.211 -23.967 -18.554 -99.200 -91.000 TYR 18 0.840 13.803 -16.447 8.516 -99.200 -91.000 PHE 19 1.000 11.267 -9.255 5.510 -99.200 -91.000 HIS 22 0.900 11.279 -6.811 12.294 -99.200 -91.000 TRP 66 1.040 -1.783 -3.146 -6.639 -99.200 -91.000 TRP6 66 1.020 -1.102 -1.257 -5.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5hA4 MET 1 HA -0.00 -0.09 0.19 -0.75 4.52 3.86 2k5hA4 MET 1 HB2 -0.00 -0.00 0.11 -0.04 2.15 2.22 2k5hA4 MET 1 HB3 -0.00 -0.03 -0.04 -0.04 2.03 1.92 2k5hA4 MET 1 HG2 -0.00 -0.00 0.01 -0.04 2.63 2.60 2k5hA4 MET 1 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.53 2k5hA4 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 2k5hA4 GLY 2 H -0.00 0.15 0.00 -0.55 8.43 8.03 2k5hA4 GLY 2 HA2 -0.00 0.17 0.88 -0.51 4.01 4.55 2k5hA4 GLY 2 HA3 -0.00 0.01 0.32 -0.51 4.01 3.83 2k5hA4 SER 3 H -0.00 0.23 0.05 -0.55 8.46 8.18 2k5hA4 SER 3 HA -0.00 0.16 0.86 -0.75 4.49 4.75 2k5hA4 SER 3 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 2k5hA4 SER 3 HB3 -0.00 0.01 -0.04 -0.04 3.93 3.86 2k5hA4 SER 4 H -0.00 0.21 0.09 -0.55 8.46 8.21 2k5hA4 SER 4 HA -0.09 0.18 0.92 -0.75 4.49 4.75 2k5hA4 SER 4 HB2 -0.02 -0.00 0.17 -0.04 3.95 4.06 2k5hA4 SER 4 HB3 -0.07 0.00 0.02 -0.04 3.93 3.84 2k5hA4 HIS 5 H -0.10 0.29 0.04 -0.55 8.41 8.10 2k5hA4 HIS 5 HA -0.09 0.15 0.83 -0.75 4.63 4.76 2k5hA4 HIS 5 HB2 -0.02 0.02 -0.15 -0.04 3.26 3.07 2k5hA4 HIS 5 HB3 -0.03 -0.01 -0.02 -0.04 3.20 3.10 2k5hA4 HIS 5 HD2 0.03 0.00 0.06 -0.04 6.97 7.02 2k5hA4 HIS 5 HE1 0.14 -0.05 -0.15 -0.04 7.75 7.65 2k5hA4 HIS 6 H -0.39 0.21 0.15 -0.55 8.41 7.83 2k5hA4 HIS 6 HA -0.32 0.20 0.89 -0.75 4.63 4.65 2k5hA4 HIS 6 HB2 -0.19 0.00 0.03 -0.04 3.26 3.07 2k5hA4 HIS 6 HB3 -0.21 -0.00 -0.03 -0.04 3.20 2.92 2k5hA4 HIS 6 HD2 -0.16 0.02 0.02 -0.04 6.97 6.80 2k5hA4 HIS 6 HE1 -0.06 0.01 -0.08 -0.04 7.75 7.58 2k5hA4 HIS 7 H -0.49 0.21 0.04 -0.55 8.41 7.62 2k5hA4 HIS 7 HA -0.04 0.18 0.91 -0.75 4.63 4.94 2k5hA4 HIS 7 HB2 0.10 0.00 0.03 -0.04 3.26 3.36 2k5hA4 HIS 7 HB3 0.12 0.05 -0.04 -0.04 3.20 3.28 2k5hA4 HIS 7 HD2 0.12 0.03 -0.11 -0.04 6.97 6.97 2k5hA4 HIS 7 HE1 0.06 0.01 0.00 -0.04 7.75 7.77 2k5hA4 HIS 8 H -0.07 0.27 -0.07 -0.55 8.41 7.99 2k5hA4 HIS 8 HA -0.00 0.17 0.92 -0.75 4.63 4.96 2k5hA4 HIS 8 HB2 -0.12 0.00 -0.15 -0.04 3.26 2.96 2k5hA4 HIS 8 HB3 -0.16 0.01 0.09 -0.04 3.20 3.10 2k5hA4 HIS 8 HD2 -0.03 0.03 -0.02 -0.04 6.97 6.90 2k5hA4 HIS 8 HE1 -0.05 0.01 -0.04 -0.04 7.75 7.62 2k5hA4 HIS 9 H -0.05 0.26 0.02 -0.55 8.41 8.09 2k5hA4 HIS 9 HA -0.11 0.14 0.73 -0.75 4.63 4.64 2k5hA4 HIS 9 HB2 -0.01 -0.02 0.04 -0.04 3.26 3.23 2k5hA4 HIS 9 HB3 -0.02 0.03 -0.07 -0.04 3.20 3.10 2k5hA4 HIS 9 HD2 0.02 0.00 0.05 -0.04 6.97 6.99 2k5hA4 HIS 9 HE1 0.08 0.00 -0.04 -0.04 7.75 7.75 2k5hA4 HIS 10 H -0.02 0.19 0.04 -0.55 8.41 8.08 2k5hA4 HIS 10 HA -0.07 0.13 0.81 -0.75 4.63 4.75 2k5hA4 HIS 10 HB2 -0.15 -0.02 0.05 -0.04 3.26 3.09 2k5hA4 HIS 10 HB3 -0.05 -0.00 0.18 -0.04 3.20 3.28 2k5hA4 HIS 10 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.91 2k5hA4 HIS 10 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.62 2k5hA4 SER 11 H -0.19 0.23 0.19 -0.55 8.46 8.14 2k5hA4 SER 11 HA -0.09 0.18 0.90 -0.75 4.49 4.71 2k5hA4 SER 11 HB2 -0.07 0.07 -0.01 -0.04 3.95 3.90 2k5hA4 SER 11 HB3 -0.06 -0.02 0.12 -0.04 3.93 3.93 2k5hA4 SER 12 H -0.07 0.10 0.16 -0.55 8.46 8.10 2k5hA4 SER 12 HA -0.10 0.08 0.67 -0.75 4.49 4.38 2k5hA4 SER 12 HB2 -0.04 -0.02 0.11 -0.04 3.95 3.96 2k5hA4 SER 12 HB3 -0.04 0.01 0.10 -0.04 3.93 3.96 2k5hA4 GLY 13 H -0.05 0.07 0.15 -0.55 8.43 8.05 2k5hA4 GLY 13 HA2 -0.04 0.17 0.64 -0.51 4.01 4.27 2k5hA4 GLY 13 HA3 -0.03 0.02 0.34 -0.51 4.01 3.83 2k5hA4 ARG 14 H -0.02 0.09 0.15 -0.55 8.46 8.14 2k5hA4 ARG 14 HA -0.01 0.16 0.78 -0.75 4.34 4.51 2k5hA4 ARG 14 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.87 2k5hA4 ARG 14 HB3 -0.01 0.04 0.08 -0.04 1.80 1.87 2k5hA4 ARG 14 HG2 -0.02 -0.05 -0.02 -0.04 1.67 1.54 2k5hA4 ARG 14 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.62 2k5hA4 ARG 14 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.15 2k5hA4 ARG 14 HD3 -0.01 0.08 -0.20 -0.04 3.22 3.05 2k5hA4 GLU 15 H 0.00 0.10 0.11 -0.55 8.60 8.27 2k5hA4 GLU 15 HA 0.01 0.11 0.54 -0.75 4.29 4.19 2k5hA4 GLU 15 HB2 0.01 0.03 0.06 -0.04 2.09 2.16 2k5hA4 GLU 15 HB3 0.01 0.01 0.05 -0.04 1.99 2.02 2k5hA4 GLU 15 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 2k5hA4 GLU 15 HG3 0.02 0.01 -0.31 -0.04 2.34 2.02 2k5hA4 ASN 16 H 0.02 0.11 0.12 -0.55 8.53 8.23 2k5hA4 ASN 16 HA 0.02 0.06 0.56 -0.75 4.76 4.64 2k5hA4 ASN 16 HB2 0.02 0.00 0.10 -0.04 2.88 2.96 2k5hA4 ASN 16 HB3 0.03 -0.02 0.14 -0.04 2.79 2.90 2k5hA4 ASN 16 HD21 0.04 -0.03 -0.03 -0.04 7.03 6.96 2k5hA4 ASN 16 HD22 0.05 0.02 -0.06 -0.04 7.74 7.70 2k5hA4 LEU 17 H 0.03 0.13 0.17 -0.55 8.37 8.15 2k5hA4 LEU 17 HA 0.08 0.10 0.59 -0.75 4.35 4.36 2k5hA4 LEU 17 HB2 0.03 -0.03 0.02 -0.04 1.64 1.63 2k5hA4 LEU 17 HB3 0.06 0.05 -0.03 -0.04 1.64 1.69 2k5hA4 LEU 17 HG 0.02 0.14 -0.02 -0.04 1.64 1.74 2k5hA4 LEU 17 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2k5hA4 LEU 17 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.75 2k5hA4 TYR 18 H 0.19 0.15 0.14 -0.55 8.29 8.21 2k5hA4 TYR 18 HA 0.06 0.14 0.81 -0.75 4.56 4.81 2k5hA4 TYR 18 HB2 0.02 0.04 0.03 -0.04 3.06 3.11 2k5hA4 TYR 18 HB3 0.03 -0.02 0.14 -0.04 2.98 3.09 2k5hA4 TYR 18 HD2 0.01 0.00 -0.06 -0.04 7.15 7.06 2k5hA4 TYR 18 HE2 -0.03 0.00 -0.07 -0.04 6.85 6.71 2k5hA4 PHE 19 H -0.21 0.26 0.12 -0.55 8.34 7.95 2k5hA4 PHE 19 HA -0.27 0.15 0.83 -0.75 4.62 4.57 2k5hA4 PHE 19 HB2 -0.10 0.03 -0.17 -0.04 3.15 2.87 2k5hA4 PHE 19 HB3 -0.14 -0.00 0.04 -0.04 3.06 2.92 2k5hA4 PHE 19 HD2 -0.07 -0.01 -0.09 -0.04 7.28 7.06 2k5hA4 PHE 19 HE2 -0.02 -0.04 -0.06 -0.04 7.38 7.22 2k5hA4 PHE 19 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.22 2k5hA4 GLN 20 H -0.73 0.18 0.06 -0.55 8.47 7.43 2k5hA4 GLN 20 HA -0.51 0.10 0.83 -0.75 4.36 4.03 2k5hA4 GLN 20 HB2 -0.30 -0.02 0.05 -0.04 2.15 1.84 2k5hA4 GLN 20 HB3 -0.35 -0.02 0.16 -0.04 2.02 1.78 2k5hA4 GLN 20 HG2 -0.54 0.17 -0.18 -0.04 2.40 1.81 2k5hA4 GLN 20 HG3 -0.24 -0.02 0.04 -0.04 2.39 2.13 2k5hA4 GLN 20 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 2k5hA4 GLN 20 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 2k5hA4 GLY 21 H -0.32 0.15 0.15 -0.55 8.43 7.86 2k5hA4 GLY 21 HA2 -0.20 0.06 0.44 -0.51 4.01 3.80 2k5hA4 GLY 21 HA3 -0.08 0.03 0.32 -0.51 4.01 3.77 2k5hA4 HIS 22 H 0.09 0.16 0.18 -0.55 8.41 8.30 2k5hA4 HIS 22 HA -0.06 0.19 0.83 -0.75 4.63 4.84 2k5hA4 HIS 22 HB2 -0.02 -0.02 -0.01 -0.04 3.26 3.18 2k5hA4 HIS 22 HB3 -0.03 -0.01 0.10 -0.04 3.20 3.22 2k5hA4 HIS 22 HD2 -0.22 0.03 -0.09 -0.04 6.97 6.65 2k5hA4 HIS 22 HE1 -0.06 -0.03 -0.02 -0.04 7.75 7.59 2k5hA4 MET 23 H 0.09 0.14 0.13 -0.55 8.47 8.28 2k5hA4 MET 23 HA 0.03 0.08 0.59 -0.75 4.52 4.46 2k5hA4 MET 23 HB2 0.03 -0.01 0.09 -0.04 2.15 2.22 2k5hA4 MET 23 HB3 0.02 0.07 -0.01 -0.04 2.03 2.06 2k5hA4 MET 23 HG2 0.00 -0.03 0.02 -0.04 2.63 2.59 2k5hA4 MET 23 HG3 0.01 0.02 0.01 -0.04 2.56 2.56 2k5hA4 MET 23 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 2k5hA4 ALA 24 H 0.02 0.14 0.19 -0.55 8.40 8.21 2k5hA4 ALA 24 HA 0.02 0.14 0.76 -0.75 4.34 4.51 2k5hA4 ALA 24 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 2k5hA4 ALA 25 H 0.01 0.21 0.07 -0.55 8.40 8.14 2k5hA4 ALA 25 HA 0.01 0.18 0.78 -0.75 4.34 4.56 2k5hA4 ALA 25 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2k5hA4 ARG 26 H 0.01 0.30 -0.08 -0.55 8.46 8.13 2k5hA4 ARG 26 HA 0.01 0.11 0.66 -0.75 4.34 4.36 2k5hA4 ARG 26 HB2 0.01 -0.00 0.04 -0.04 1.90 1.90 2k5hA4 ARG 26 HB3 0.01 0.01 0.19 -0.04 1.80 1.97 2k5hA4 ARG 26 HG2 0.01 0.01 -0.01 -0.04 1.67 1.64 2k5hA4 ARG 26 HG3 0.01 0.01 -0.08 -0.04 1.67 1.57 2k5hA4 ARG 26 HD2 0.01 0.02 -0.03 -0.04 3.22 3.17 2k5hA4 ARG 26 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 2k5hA4 ILE 27 H 0.01 0.38 0.05 -0.55 8.25 8.14 2k5hA4 ILE 27 HA 0.00 0.09 0.64 -0.75 4.18 4.17 2k5hA4 ILE 27 HB 0.00 -0.00 0.02 -0.04 1.89 1.87 2k5hA4 ILE 27 HG12 0.00 0.00 -0.12 -0.04 1.49 1.34 2k5hA4 ILE 27 HG13 0.00 0.05 -0.19 -0.04 1.21 1.03 2k5hA4 ILE 27 HG23 0.00 0.04 -0.12 -0.04 0.93 0.81 2k5hA4 ILE 27 HD13 0.00 0.00 -0.02 -0.04 0.88 0.82 2k5hA4 THR 28 H 0.00 0.15 0.14 -0.55 8.28 8.03 2k5hA4 THR 28 HA 0.01 -0.00 0.43 -0.75 4.39 4.07 2k5hA4 THR 28 HB 0.00 0.04 0.04 -0.04 4.32 4.36 2k5hA4 THR 28 HG23 0.00 0.02 0.07 -0.04 1.22 1.27 2k5hA4 GLY 29 H 0.01 0.10 0.31 -0.55 8.43 8.30 2k5hA4 GLY 29 HA2 0.00 0.01 0.33 -0.51 4.01 3.85 2k5hA4 GLY 29 HA3 0.00 0.13 0.55 -0.51 4.01 4.18 2k5hA4 GLU 30 H 0.01 0.18 0.27 -0.55 8.60 8.51 2k5hA4 GLU 30 HA 0.01 0.20 0.71 -0.75 4.29 4.45 2k5hA4 GLU 30 HB2 0.01 -0.06 0.15 -0.04 2.09 2.15 2k5hA4 GLU 30 HB3 0.01 0.06 0.14 -0.04 1.99 2.15 2k5hA4 GLU 30 HG2 0.01 -0.01 0.07 -0.04 2.34 2.37 2k5hA4 GLU 30 HG3 0.01 0.17 0.18 -0.04 2.34 2.65 2k5hA4 PRO 31 HA 0.01 0.12 0.33 -0.51 4.44 4.39 2k5hA4 PRO 31 HB2 0.01 -0.02 -0.08 -0.04 2.28 2.14 2k5hA4 PRO 31 HB3 0.01 0.06 0.10 -0.04 2.02 2.14 2k5hA4 PRO 31 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 2k5hA4 PRO 31 HG3 0.01 0.09 0.09 -0.04 2.03 2.17 2k5hA4 PRO 31 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 2k5hA4 PRO 31 HD3 0.01 0.20 0.28 -0.04 3.65 4.09 2k5hA4 SER 32 H 0.01 -0.05 -0.71 -0.55 8.46 7.17 2k5hA4 SER 32 HA 0.02 -0.02 0.23 -0.75 4.49 3.97 2k5hA4 SER 32 HB2 0.01 0.20 0.06 -0.04 3.95 4.19 2k5hA4 SER 32 HB3 0.02 -0.03 0.12 -0.04 3.93 4.00 2k5hA4 LYS 33 H 0.02 -0.03 -0.08 -0.55 8.42 7.77 2k5hA4 LYS 33 HA 0.03 0.17 0.44 -0.75 4.32 4.20 2k5hA4 LYS 33 HB2 0.02 -0.03 0.01 -0.04 1.87 1.82 2k5hA4 LYS 33 HB3 0.03 0.01 0.06 -0.04 1.79 1.85 2k5hA4 LYS 33 HG2 0.01 -0.07 -0.13 -0.04 1.46 1.24 2k5hA4 LYS 33 HG3 0.02 0.01 -0.01 -0.04 1.46 1.44 2k5hA4 LYS 33 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 2k5hA4 LYS 33 HD3 0.02 0.12 -0.13 -0.04 1.68 1.65 2k5hA4 LYS 33 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2k5hA4 LYS 33 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.91 2k5hA4 LYS 34 H 0.05 0.09 0.11 -0.55 8.42 8.11 2k5hA4 LYS 34 HA 0.10 0.04 0.34 -0.75 4.32 4.04 2k5hA4 LYS 34 HB2 0.22 0.02 -0.02 -0.04 1.87 2.05 2k5hA4 LYS 34 HB3 0.11 0.03 0.12 -0.04 1.79 2.00 2k5hA4 LYS 34 HG2 0.06 -0.06 0.14 -0.04 1.46 1.55 2k5hA4 LYS 34 HG3 0.09 0.01 0.03 -0.04 1.46 1.55 2k5hA4 LYS 34 HD2 0.17 0.03 0.01 -0.04 1.69 1.86 2k5hA4 LYS 34 HD3 0.08 0.02 0.04 -0.04 1.68 1.78 2k5hA4 LYS 34 HE2 0.05 -0.02 0.03 -0.04 2.99 3.01 2k5hA4 LYS 34 HE3 0.07 -0.02 0.01 -0.04 2.99 3.01 2k5hA4 ALA 35 H 0.09 0.19 0.14 -0.55 8.40 8.28 2k5hA4 ALA 35 HA -0.01 0.14 0.82 -0.75 4.34 4.53 2k5hA4 ALA 35 HB3 0.00 0.02 -0.06 -0.04 1.41 1.33 2k5hA4 VAL 36 H -0.14 0.21 0.05 -0.55 8.24 7.81 2k5hA4 VAL 36 HA -0.38 0.07 0.67 -0.75 4.13 3.74 2k5hA4 VAL 36 HB -0.30 -0.03 0.09 -0.04 2.12 1.84 2k5hA4 VAL 36 HG13 -0.66 0.03 -0.13 -0.04 0.97 0.16 2k5hA4 VAL 36 HG23 -0.68 0.02 -0.04 -0.04 0.95 0.21 2k5hA4 SER 37 H -0.14 0.17 0.18 -0.55 8.46 8.12 2k5hA4 SER 37 HA -0.05 0.07 0.37 -0.75 4.49 4.12 2k5hA4 SER 37 HB2 -0.02 0.13 0.12 -0.04 3.95 4.15 2k5hA4 SER 37 HB3 -0.04 0.02 0.11 -0.04 3.93 3.98 2k5hA4 ASP 38 H -0.04 0.21 0.21 -0.55 8.40 8.22 2k5hA4 ASP 38 HA -0.07 0.14 0.54 -0.75 4.63 4.50 2k5hA4 ASP 38 HB2 -0.02 0.05 0.18 -0.04 2.71 2.87 2k5hA4 ASP 38 HB3 -0.03 0.05 0.16 -0.04 2.70 2.83 2k5hA4 ARG 39 H -0.03 -0.00 -0.41 -0.55 8.46 7.46 2k5hA4 ARG 39 HA -0.02 0.18 0.51 -0.75 4.34 4.26 2k5hA4 ARG 39 HB2 -0.01 -0.02 -0.03 -0.04 1.90 1.79 2k5hA4 ARG 39 HB3 -0.01 0.06 0.09 -0.04 1.80 1.91 2k5hA4 ARG 39 HG2 -0.01 0.07 0.02 -0.04 1.67 1.71 2k5hA4 ARG 39 HG3 -0.01 -0.13 0.01 -0.04 1.67 1.50 2k5hA4 ARG 39 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 2k5hA4 ARG 39 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 2k5hA4 LEU 40 H -0.06 0.23 -0.66 -0.55 8.37 7.34 2k5hA4 LEU 40 HA -0.03 0.15 0.65 -0.75 4.35 4.37 2k5hA4 LEU 40 HB2 -0.13 0.13 -0.04 -0.04 1.64 1.56 2k5hA4 LEU 40 HB3 -0.08 -0.04 0.02 -0.04 1.64 1.49 2k5hA4 LEU 40 HG -0.07 -0.09 -0.08 -0.04 1.64 1.37 2k5hA4 LEU 40 HD13 -0.18 -0.01 -0.02 -0.04 0.93 0.68 2k5hA4 LEU 40 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 2k5hA4 ILE 41 H -0.04 0.25 -0.39 -0.55 8.25 7.51 2k5hA4 ILE 41 HA -0.04 0.07 0.39 -0.75 4.18 3.84 2k5hA4 ILE 41 HB -0.03 0.14 0.20 -0.04 1.89 2.17 2k5hA4 ILE 41 HG12 -0.06 -0.13 0.11 -0.04 1.49 1.37 2k5hA4 ILE 41 HG13 -0.04 -0.04 0.09 -0.04 1.21 1.18 2k5hA4 ILE 41 HG23 -0.02 0.03 -0.05 -0.04 0.93 0.85 2k5hA4 ILE 41 HD13 -0.07 0.03 -0.24 -0.04 0.88 0.57 2k5hA4 GLY 42 H -0.02 0.62 0.34 -0.55 8.43 8.82 2k5hA4 GLY 42 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.81 2k5hA4 GLY 42 HA3 -0.01 0.11 0.65 -0.51 4.01 4.25 2k5hA4 ARG 43 H -0.02 0.37 -0.24 -0.55 8.46 8.02 2k5hA4 ARG 43 HA 0.00 0.14 0.77 -0.75 4.34 4.50 2k5hA4 ARG 43 HB2 -0.01 0.14 0.07 -0.04 1.90 2.06 2k5hA4 ARG 43 HB3 0.01 -0.06 0.14 -0.04 1.80 1.84 2k5hA4 ARG 43 HG2 0.00 -0.02 -0.10 -0.04 1.67 1.51 2k5hA4 ARG 43 HG3 -0.01 0.10 -0.28 -0.04 1.67 1.45 2k5hA4 ARG 43 HD2 0.00 0.03 0.02 -0.04 3.22 3.24 2k5hA4 ARG 43 HD3 0.00 -0.05 0.05 -0.04 3.22 3.18 2k5hA4 LYS 44 H 0.01 0.10 0.21 -0.55 8.42 8.18 2k5hA4 LYS 44 HA 0.01 0.27 0.82 -0.75 4.32 4.66 2k5hA4 LYS 44 HB2 0.01 -0.05 0.14 -0.04 1.87 1.94 2k5hA4 LYS 44 HB3 0.02 0.04 0.08 -0.04 1.79 1.88 2k5hA4 LYS 44 HG2 0.01 0.03 -0.05 -0.04 1.46 1.41 2k5hA4 LYS 44 HG3 0.01 -0.00 0.01 -0.04 1.46 1.43 2k5hA4 LYS 44 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 2k5hA4 LYS 44 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2k5hA4 LYS 44 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2k5hA4 LYS 44 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 2k5hA4 GLY 45 H 0.02 0.71 0.44 -0.55 8.43 9.05 2k5hA4 GLY 45 HA2 0.04 0.16 0.70 -0.51 4.01 4.40 2k5hA4 GLY 45 HA3 0.04 -0.02 0.26 -0.51 4.01 3.78 2k5hA4 VAL 46 H 0.04 0.53 0.31 -0.55 8.24 8.57 2k5hA4 VAL 46 HA 0.02 0.25 1.15 -0.75 4.13 4.80 2k5hA4 VAL 46 HB 0.02 0.00 -0.00 -0.04 2.12 2.10 2k5hA4 VAL 46 HG13 0.02 0.02 0.01 -0.04 0.97 0.99 2k5hA4 VAL 46 HG23 0.02 0.06 -0.08 -0.04 0.95 0.90 2k5hA4 VAL 47 H 0.02 0.82 0.22 -0.55 8.24 8.76 2k5hA4 VAL 47 HA 0.03 0.09 0.72 -0.75 4.13 4.21 2k5hA4 VAL 47 HB 0.02 -0.12 0.20 -0.04 2.12 2.18 2k5hA4 VAL 47 HG13 0.02 -0.02 -0.38 -0.04 0.97 0.55 2k5hA4 VAL 47 HG23 0.02 0.00 -0.27 -0.04 0.95 0.66 2k5hA4 MET 48 H 0.02 0.57 0.44 -0.55 8.47 8.96 2k5hA4 MET 48 HA 0.01 0.10 0.64 -0.75 4.52 4.52 2k5hA4 MET 48 HB2 0.01 0.01 -0.10 -0.04 2.15 2.03 2k5hA4 MET 48 HB3 0.00 -0.01 -0.03 -0.04 2.03 1.96 2k5hA4 MET 48 HG2 0.02 -0.01 -0.13 -0.04 2.63 2.46 2k5hA4 MET 48 HG3 0.00 -0.00 -0.19 -0.04 2.56 2.33 2k5hA4 MET 48 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.02 2k5hA4 GLU 49 H 0.02 0.50 0.26 -0.55 8.60 8.83 2k5hA4 GLU 49 HA 0.01 0.18 0.87 -0.75 4.29 4.59 2k5hA4 GLU 49 HB2 0.00 0.05 -0.09 -0.04 2.09 2.02 2k5hA4 GLU 49 HB3 0.01 -0.29 0.14 -0.04 1.99 1.81 2k5hA4 GLU 49 HG2 0.00 0.02 0.00 -0.04 2.34 2.32 2k5hA4 GLU 49 HG3 0.00 0.22 -0.05 -0.04 2.34 2.47 2k5hA4 ALA 50 H 0.01 0.11 0.11 -0.55 8.40 8.08 2k5hA4 ALA 50 HA 0.00 0.14 0.34 -0.75 4.34 4.07 2k5hA4 ALA 50 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 2k5hA4 ILE 51 H -0.01 0.62 0.32 -0.55 8.25 8.64 2k5hA4 ILE 51 HA -0.01 0.25 0.94 -0.75 4.18 4.60 2k5hA4 ILE 51 HB 0.00 -0.12 0.09 -0.04 1.89 1.82 2k5hA4 ILE 51 HG12 0.01 -0.12 -0.05 -0.04 1.49 1.29 2k5hA4 ILE 51 HG13 0.01 0.17 -0.11 -0.04 1.21 1.25 2k5hA4 ILE 51 HG23 0.00 0.00 -0.15 -0.04 0.93 0.74 2k5hA4 ILE 51 HD13 0.02 -0.02 -0.28 -0.04 0.88 0.55 2k5hA4 SER 52 H -0.02 0.76 0.27 -0.55 8.46 8.93 2k5hA4 SER 52 HA -0.02 0.20 0.75 -0.75 4.49 4.66 2k5hA4 SER 52 HB2 -0.02 -0.07 0.09 -0.04 3.95 3.91 2k5hA4 SER 52 HB3 -0.06 0.04 -0.06 -0.04 3.93 3.81 2k5hA4 PRO 53 HA -0.01 0.35 0.49 -0.51 4.44 4.76 2k5hA4 PRO 53 HB2 -0.02 -0.04 0.02 -0.04 2.28 2.20 2k5hA4 PRO 53 HB3 -0.02 0.04 0.12 -0.04 2.02 2.13 2k5hA4 PRO 53 HG2 -0.01 0.01 0.04 -0.04 2.03 2.02 2k5hA4 PRO 53 HG3 -0.01 0.20 -0.09 -0.04 2.03 2.09 2k5hA4 PRO 53 HD2 -0.01 0.03 0.13 -0.04 3.68 3.79 2k5hA4 PRO 53 HD3 -0.01 0.18 -0.08 -0.04 3.65 3.70 2k5hA4 GLN 54 H -0.02 0.04 -0.20 -0.55 8.47 7.74 2k5hA4 GLN 54 HA -0.02 0.15 0.58 -0.75 4.36 4.31 2k5hA4 GLN 54 HB2 -0.02 -0.04 0.05 -0.04 2.15 2.10 2k5hA4 GLN 54 HB3 -0.02 0.02 -0.01 -0.04 2.02 1.98 2k5hA4 GLN 54 HG2 -0.03 0.02 -0.01 -0.04 2.40 2.33 2k5hA4 GLN 54 HG3 -0.03 0.03 -0.07 -0.04 2.39 2.28 2k5hA4 GLN 54 HE21 -0.07 0.02 -0.02 -0.04 6.97 6.85 2k5hA4 GLN 54 HE22 -0.09 0.01 -0.02 -0.04 7.69 7.55 2k5hA4 ASN 55 H -0.01 -0.03 -0.18 -0.55 8.53 7.76 2k5hA4 ASN 55 HA -0.01 0.16 0.85 -0.75 4.76 5.01 2k5hA4 ASN 55 HB2 -0.01 -0.04 -0.03 -0.04 2.88 2.76 2k5hA4 ASN 55 HB3 -0.01 -0.06 0.13 -0.04 2.79 2.80 2k5hA4 ASN 55 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.94 2k5hA4 ASN 55 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.68 2k5hA4 SER 56 H -0.00 0.14 0.12 -0.55 8.46 8.17 2k5hA4 SER 56 HA -0.00 0.07 0.63 -0.75 4.49 4.44 2k5hA4 SER 56 HB2 0.01 -0.05 0.01 -0.04 3.95 3.88 2k5hA4 SER 56 HB3 0.01 0.09 -0.17 -0.04 3.93 3.83 2k5hA4 GLY 57 H 0.01 0.48 0.33 -0.55 8.43 8.70 2k5hA4 GLY 57 HA2 0.01 0.22 0.76 -0.51 4.01 4.49 2k5hA4 GLY 57 HA3 0.01 0.13 0.10 -0.51 4.01 3.74 2k5hA4 LEU 58 H 0.02 0.24 0.16 -0.55 8.37 8.24 2k5hA4 LEU 58 HA 0.04 0.29 1.11 -0.75 4.35 5.05 2k5hA4 LEU 58 HB2 0.01 -0.10 0.05 -0.04 1.64 1.56 2k5hA4 LEU 58 HB3 0.01 0.06 -0.06 -0.04 1.64 1.61 2k5hA4 LEU 58 HG 0.01 -0.03 -0.29 -0.04 1.64 1.28 2k5hA4 LEU 58 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 2k5hA4 LEU 58 HD23 0.01 0.04 -0.15 -0.04 0.89 0.75 2k5hA4 VAL 59 H 0.08 0.88 0.35 -0.55 8.24 9.01 2k5hA4 VAL 59 HA 0.05 0.13 1.09 -0.75 4.13 4.64 2k5hA4 VAL 59 HB 0.07 0.01 -0.16 -0.04 2.12 2.00 2k5hA4 VAL 59 HG13 0.04 -0.03 -0.36 -0.04 0.97 0.58 2k5hA4 VAL 59 HG23 0.12 -0.01 -0.28 -0.04 0.95 0.73 2k5hA4 LYS 60 H 0.05 0.68 0.30 -0.55 8.42 8.89 2k5hA4 LYS 60 HA 0.07 0.25 1.06 -0.75 4.32 4.94 2k5hA4 LYS 60 HB2 0.01 -0.02 -0.11 -0.04 1.87 1.72 2k5hA4 LYS 60 HB3 0.03 -0.05 0.07 -0.04 1.79 1.80 2k5hA4 LYS 60 HG2 0.03 -0.02 -0.63 -0.04 1.46 0.80 2k5hA4 LYS 60 HG3 -0.01 0.00 -0.54 -0.04 1.46 0.88 2k5hA4 LYS 60 HD2 -0.00 0.06 -0.21 -0.04 1.69 1.49 2k5hA4 LYS 60 HD3 -0.00 -0.03 -0.16 -0.04 1.68 1.45 2k5hA4 LYS 60 HE2 0.02 -0.06 -0.09 -0.04 2.99 2.81 2k5hA4 LYS 60 HE3 0.02 0.09 -0.16 -0.04 2.99 2.89 2k5hA4 VAL 61 H 0.22 0.76 0.25 -0.55 8.24 8.92 2k5hA4 VAL 61 HA 0.09 0.17 1.00 -0.75 4.13 4.64 2k5hA4 VAL 61 HB 0.33 -0.02 0.17 -0.04 2.12 2.55 2k5hA4 VAL 61 HG13 0.05 0.03 -0.08 -0.04 0.97 0.94 2k5hA4 VAL 61 HG23 0.14 0.00 -0.19 -0.04 0.95 0.86 2k5hA4 ASP 62 H 0.06 0.26 0.11 -0.55 8.40 8.29 2k5hA4 ASP 62 HA 0.04 0.06 0.39 -0.75 4.63 4.36 2k5hA4 ASP 62 HB2 0.05 0.03 -0.01 -0.04 2.71 2.74 2k5hA4 ASP 62 HB3 0.08 0.05 0.24 -0.04 2.70 3.03 2k5hA4 GLY 63 H 0.07 0.27 0.42 -0.55 8.43 8.64 2k5hA4 GLY 63 HA2 0.01 0.19 0.76 -0.51 4.01 4.47 2k5hA4 GLY 63 HA3 0.02 -0.00 0.27 -0.51 4.01 3.78 2k5hA4 GLU 64 H 0.08 0.39 0.23 -0.55 8.60 8.75 2k5hA4 GLU 64 HA -0.16 0.18 0.89 -0.75 4.29 4.45 2k5hA4 GLU 64 HB2 0.29 0.02 0.15 -0.04 2.09 2.50 2k5hA4 GLU 64 HB3 -0.55 0.06 0.02 -0.04 1.99 1.47 2k5hA4 GLU 64 HG2 -0.07 0.06 -0.05 -0.04 2.34 2.24 2k5hA4 GLU 64 HG3 0.08 -0.07 -0.02 -0.04 2.34 2.28 2k5hA4 THR 65 H -0.34 0.18 0.18 -0.55 8.28 7.75 2k5hA4 THR 65 HA -0.07 0.19 1.01 -0.75 4.39 4.76 2k5hA4 THR 65 HB -0.18 -0.01 0.12 -0.04 4.32 4.21 2k5hA4 THR 65 HG23 -0.04 0.00 -0.18 -0.04 1.22 0.96 2k5hA4 TRP 66 H 0.14 0.80 0.44 -0.55 7.97 8.81 2k5hA4 TRP 66 HA -0.01 0.18 0.93 -0.75 4.62 4.97 2k5hA4 TRP 66 HB2 -0.01 -0.02 -0.02 -0.04 3.23 3.13 2k5hA4 TRP 66 HB3 -0.01 0.04 0.09 -0.04 3.23 3.31 2k5hA4 TRP 66 HD1 -0.00 0.01 -0.09 -0.04 7.22 7.09 2k5hA4 TRP 66 HE1 -0.00 -0.00 -0.04 -0.04 10.20 10.11 2k5hA4 TRP 66 HE3 -0.01 0.07 0.04 -0.04 7.59 7.65 2k5hA4 TRP 66 HZ2 -0.00 -0.02 -0.03 -0.04 7.44 7.35 2k5hA4 TRP 66 HZ3 -0.01 0.01 -0.05 -0.04 7.13 7.04 2k5hA4 TRP 66 HH2 -0.00 -0.03 -0.09 -0.04 7.19 7.02 2k5hA4 ARG 67 H 0.28 0.20 0.24 -0.55 8.46 8.62 2k5hA4 ARG 67 HA 0.08 0.31 1.01 -0.75 4.34 4.98 2k5hA4 ARG 67 HB2 0.08 -0.09 0.04 -0.04 1.90 1.89 2k5hA4 ARG 67 HB3 0.05 0.11 0.08 -0.04 1.80 2.00 2k5hA4 ARG 67 HG2 0.05 0.01 -0.01 -0.04 1.67 1.67 2k5hA4 ARG 67 HG3 0.05 -0.00 -0.06 -0.04 1.67 1.62 2k5hA4 ARG 67 HD2 0.21 -0.16 0.24 -0.04 3.22 3.46 2k5hA4 ARG 67 HD3 0.12 0.13 0.07 -0.04 3.22 3.50 2k5hA4 ALA 68 H 0.04 0.69 0.21 -0.55 8.40 8.79 2k5hA4 ALA 68 HA 0.02 0.08 1.02 -0.75 4.34 4.71 2k5hA4 ALA 68 HB3 0.04 0.00 -0.26 -0.04 1.41 1.14 2k5hA4 THR 69 H -0.00 0.82 0.43 -0.55 8.28 8.97 2k5hA4 THR 69 HA -0.00 0.18 0.92 -0.75 4.39 4.74 2k5hA4 THR 69 HB -0.01 -0.04 -0.03 -0.04 4.32 4.20 2k5hA4 THR 69 HG23 -0.01 0.02 0.06 -0.04 1.22 1.24 2k5hA4 SER 70 H -0.01 0.41 0.12 -0.55 8.46 8.44 2k5hA4 SER 70 HA -0.01 0.07 0.51 -0.75 4.49 4.31 2k5hA4 SER 70 HB2 -0.00 0.12 -0.29 -0.04 3.95 3.74 2k5hA4 SER 70 HB3 -0.00 0.16 -0.14 -0.04 3.93 3.90 2k5hA4 GLY 71 H -0.01 0.14 0.17 -0.55 8.43 8.19 2k5hA4 GLY 71 HA2 -0.01 0.19 0.81 -0.51 4.01 4.49 2k5hA4 GLY 71 HA3 -0.01 -0.01 0.35 -0.51 4.01 3.83 2k5hA4 THR 72 H -0.00 -0.03 -0.02 -0.55 8.28 7.68 2k5hA4 THR 72 HA 0.01 0.23 0.85 -0.75 4.39 4.73 2k5hA4 THR 72 HB 0.01 0.00 -0.11 -0.04 4.32 4.19 2k5hA4 THR 72 HG23 0.02 -0.00 0.08 -0.04 1.22 1.28 2k5hA4 VAL 73 H 0.03 0.13 0.12 -0.55 8.24 7.97 2k5hA4 VAL 73 HA -0.00 0.34 0.84 -0.75 4.13 4.55 2k5hA4 VAL 73 HB 0.07 -0.04 0.19 -0.04 2.12 2.29 2k5hA4 VAL 73 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 2k5hA4 VAL 73 HG23 0.04 -0.00 0.04 -0.04 0.95 0.99 2k5hA4 LEU 74 H 0.00 0.59 0.27 -0.55 8.37 8.69 2k5hA4 LEU 74 HA 0.02 0.10 0.81 -0.75 4.35 4.54 2k5hA4 LEU 74 HB2 0.01 -0.03 0.07 -0.04 1.64 1.65 2k5hA4 LEU 74 HB3 0.02 0.03 -0.08 -0.04 1.64 1.57 2k5hA4 LEU 74 HG 0.01 0.09 -0.29 -0.04 1.64 1.41 2k5hA4 LEU 74 HD13 0.01 0.00 -0.30 -0.04 0.93 0.61 2k5hA4 LEU 74 HD23 0.02 -0.00 -0.21 -0.04 0.89 0.65 2k5hA4 ASP 75 H 0.03 0.13 0.13 -0.55 8.40 8.14 2k5hA4 ASP 75 HA 0.03 0.14 0.70 -0.75 4.63 4.75 2k5hA4 ASP 75 HB2 0.06 0.03 0.01 -0.04 2.71 2.77 2k5hA4 ASP 75 HB3 0.04 0.04 -0.04 -0.04 2.70 2.70 2k5hA4 VAL 76 H 0.03 0.13 0.10 -0.55 8.24 7.95 2k5hA4 VAL 76 HA 0.02 0.14 0.25 -0.75 4.13 3.78 2k5hA4 VAL 76 HB 0.02 -0.02 0.11 -0.04 2.12 2.19 2k5hA4 VAL 76 HG13 0.01 0.04 -0.09 -0.04 0.97 0.90 2k5hA4 VAL 76 HG23 0.02 -0.02 -0.12 -0.04 0.95 0.78 2k5hA4 GLY 77 H 0.02 0.58 0.30 -0.55 8.43 8.78 2k5hA4 GLY 77 HA2 0.02 0.02 0.39 -0.51 4.01 3.92 2k5hA4 GLY 77 HA3 0.02 0.17 0.85 -0.51 4.01 4.53 2k5hA4 GLU 78 H 0.02 0.19 -0.18 -0.55 8.60 8.09 2k5hA4 GLU 78 HA 0.02 0.13 0.58 -0.75 4.29 4.26 2k5hA4 GLU 78 HB2 0.02 0.16 0.07 -0.04 2.09 2.29 2k5hA4 GLU 78 HB3 0.02 0.02 0.08 -0.04 1.99 2.06 2k5hA4 GLU 78 HG2 0.02 0.02 -0.13 -0.04 2.34 2.21 2k5hA4 GLU 78 HG3 0.02 -0.07 0.03 -0.04 2.34 2.28 2k5hA4 GLU 79 H 0.02 0.18 0.25 -0.55 8.60 8.50 2k5hA4 GLU 79 HA 0.02 0.24 1.19 -0.75 4.29 4.98 2k5hA4 GLU 79 HB2 0.01 -0.06 0.14 -0.04 2.09 2.14 2k5hA4 GLU 79 HB3 0.02 0.07 0.12 -0.04 1.99 2.15 2k5hA4 GLU 79 HG2 0.02 0.05 -0.07 -0.04 2.34 2.29 2k5hA4 GLU 79 HG3 0.01 -0.00 -0.08 -0.04 2.34 2.23 2k5hA4 VAL 80 H 0.02 0.82 0.33 -0.55 8.24 8.87 2k5hA4 VAL 80 HA 0.01 0.18 1.09 -0.75 4.13 4.66 2k5hA4 VAL 80 HB 0.01 0.01 -0.09 -0.04 2.12 2.01 2k5hA4 VAL 80 HG13 0.02 -0.02 -0.45 -0.04 0.97 0.47 2k5hA4 VAL 80 HG23 0.02 -0.01 -0.34 -0.04 0.95 0.58 2k5hA4 SER 81 H 0.01 0.61 0.24 -0.55 8.46 8.76 2k5hA4 SER 81 HA 0.00 0.32 0.94 -0.75 4.49 5.00 2k5hA4 SER 81 HB2 0.00 -0.06 0.02 -0.04 3.95 3.86 2k5hA4 SER 81 HB3 -0.00 0.10 -0.10 -0.04 3.93 3.89 2k5hA4 VAL 82 H -0.01 0.70 0.15 -0.55 8.24 8.53 2k5hA4 VAL 82 HA -0.03 0.01 0.52 -0.75 4.13 3.88 2k5hA4 VAL 82 HB -0.04 0.11 0.16 -0.04 2.12 2.31 2k5hA4 VAL 82 HG13 -0.08 -0.03 -0.28 -0.04 0.97 0.54 2k5hA4 VAL 82 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.75 2k5hA4 LYS 83 H -0.03 0.52 0.51 -0.55 8.42 8.86 2k5hA4 LYS 83 HA -0.02 0.08 0.64 -0.75 4.32 4.27 2k5hA4 LYS 83 HB2 -0.02 0.13 0.14 -0.04 1.87 2.08 2k5hA4 LYS 83 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.68 2k5hA4 LYS 83 HG2 -0.01 0.05 -0.05 -0.04 1.46 1.41 2k5hA4 LYS 83 HG3 -0.01 -0.04 -0.06 -0.04 1.46 1.30 2k5hA4 LYS 83 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.63 2k5hA4 LYS 83 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.66 2k5hA4 LYS 83 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.87 2k5hA4 LYS 83 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2k5hA4 ALA 84 H -0.05 0.44 0.31 -0.55 8.40 8.55 2k5hA4 ALA 84 HA -0.07 0.17 0.69 -0.75 4.34 4.38 2k5hA4 ALA 84 HB3 -0.08 0.03 -0.08 -0.04 1.41 1.23 2k5hA4 ILE 85 H -0.11 0.24 0.15 -0.55 8.25 7.97 2k5hA4 ILE 85 HA -0.12 0.13 1.03 -0.75 4.18 4.47 2k5hA4 ILE 85 HB -0.12 0.02 0.13 -0.04 1.89 1.87 2k5hA4 ILE 85 HG12 -0.11 -0.06 -0.07 -0.04 1.49 1.21 2k5hA4 ILE 85 HG13 -0.15 0.11 -0.10 -0.04 1.21 1.03 2k5hA4 ILE 85 HG23 -0.17 -0.07 0.02 -0.04 0.93 0.68 2k5hA4 ILE 85 HD13 -0.19 0.03 -0.29 -0.04 0.88 0.38 2k5hA4 GLU 86 H -0.09 0.46 0.12 -0.55 8.60 8.55 2k5hA4 GLU 86 HA -0.12 0.20 0.69 -0.75 4.29 4.31 2k5hA4 GLU 86 HB2 -0.06 0.03 0.07 -0.04 2.09 2.09 2k5hA4 GLU 86 HB3 -0.07 -0.01 -0.14 -0.04 1.99 1.73 2k5hA4 GLU 86 HG2 -0.05 0.01 -0.58 -0.04 2.34 1.68 2k5hA4 GLU 86 HG3 -0.04 -0.15 -0.33 -0.04 2.34 1.78 2k5hA4 GLY 87 H -0.09 0.13 -0.29 -0.55 8.43 7.64 2k5hA4 GLY 87 HA2 -0.05 0.05 0.28 -0.51 4.01 3.78 2k5hA4 GLY 87 HA3 -0.04 0.18 0.97 -0.51 4.01 4.61 2k5hA4 VAL 88 H -0.01 0.21 0.05 -0.55 8.24 7.95 2k5hA4 VAL 88 HA 0.06 0.14 0.57 -0.75 4.13 4.15 2k5hA4 VAL 88 HB 0.03 0.01 0.09 -0.04 2.12 2.21 2k5hA4 VAL 88 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 2k5hA4 VAL 88 HG23 0.07 0.00 0.06 -0.04 0.95 1.05 2k5hA4 LYS 89 H -0.01 -0.01 -0.34 -0.55 8.42 7.50 2k5hA4 LYS 89 HA 0.08 0.27 0.86 -0.75 4.32 4.78 2k5hA4 LYS 89 HB2 -0.00 -0.03 -0.16 -0.04 1.87 1.64 2k5hA4 LYS 89 HB3 0.02 -0.02 -0.19 -0.04 1.79 1.56 2k5hA4 LYS 89 HG2 0.05 0.10 -0.28 -0.04 1.46 1.29 2k5hA4 LYS 89 HG3 0.02 -0.08 -0.26 -0.04 1.46 1.10 2k5hA4 LYS 89 HD2 0.02 -0.00 -0.18 -0.04 1.69 1.49 2k5hA4 LYS 89 HD3 0.02 0.04 -0.10 -0.04 1.68 1.59 2k5hA4 LYS 89 HE2 -0.00 -0.02 -0.14 -0.04 2.99 2.78 2k5hA4 LYS 89 HE3 0.00 0.04 -0.07 -0.04 2.99 2.93 2k5hA4 LEU 90 H 0.02 0.46 0.28 -0.55 8.37 8.57 2k5hA4 LEU 90 HA -0.08 0.08 1.06 -0.75 4.35 4.65 2k5hA4 LEU 90 HB2 -0.01 -0.02 -0.00 -0.04 1.64 1.56 2k5hA4 LEU 90 HB3 -0.08 0.04 -0.02 -0.04 1.64 1.54 2k5hA4 LEU 90 HG -0.02 0.12 -0.13 -0.04 1.64 1.56 2k5hA4 LEU 90 HD13 -0.17 -0.01 -0.16 -0.04 0.93 0.55 2k5hA4 LEU 90 HD23 -0.32 0.04 -0.24 -0.04 0.89 0.33 2k5hA4 VAL 91 H -0.06 0.78 0.32 -0.55 8.24 8.73 2k5hA4 VAL 91 HA -0.03 0.27 1.01 -0.75 4.13 4.63 2k5hA4 VAL 91 HB -0.05 -0.12 0.17 -0.04 2.12 2.08 2k5hA4 VAL 91 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.80 2k5hA4 VAL 91 HG23 -0.06 -0.01 -0.21 -0.04 0.95 0.64 2k5hA4 VAL 92 H -0.01 0.60 0.25 -0.55 8.24 8.53 2k5hA4 VAL 92 HA -0.01 0.18 1.08 -0.75 4.13 4.62 2k5hA4 VAL 92 HB 0.00 0.00 -0.16 -0.04 2.12 1.92 2k5hA4 VAL 92 HG13 -0.00 -0.03 -0.40 -0.04 0.97 0.49 2k5hA4 VAL 92 HG23 0.01 0.01 -0.27 -0.04 0.95 0.66 2k5hA4 GLU 93 H -0.00 0.50 0.29 -0.55 8.60 8.84 2k5hA4 GLU 93 HA 0.00 0.13 0.80 -0.75 4.29 4.48 2k5hA4 GLU 93 HB2 0.00 0.04 0.02 -0.04 2.09 2.11 2k5hA4 GLU 93 HB3 0.00 0.01 0.09 -0.04 1.99 2.06 2k5hA4 GLU 93 HG2 -0.00 -0.00 -0.01 -0.04 2.34 2.28 2k5hA4 GLU 93 HG3 -0.01 -0.04 -0.33 -0.04 2.34 1.92 2k5hA4 LYS 94 H 0.01 0.11 0.11 -0.55 8.42 8.09 2k5hA4 LYS 94 HA 0.01 0.10 0.48 -0.75 4.32 4.16 2k5hA4 LYS 94 HB2 0.01 -0.04 0.08 -0.04 1.87 1.88 2k5hA4 LYS 94 HB3 0.01 -0.02 0.07 -0.04 1.79 1.82 2k5hA4 LYS 94 HG2 0.01 0.26 -0.05 -0.04 1.46 1.65 2k5hA4 LYS 94 HG3 0.02 -0.06 0.07 -0.04 1.46 1.45 2k5hA4 LYS 94 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 2k5hA4 LYS 94 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2k5hA4 LYS 94 HE2 0.02 -0.06 0.05 -0.04 2.99 2.96 2k5hA4 LYS 94 HE3 0.02 -0.00 0.03 -0.04 2.99 3.00 2k5hA4 LEU 95 H 0.01 0.65 0.43 -0.55 8.37 8.92 2k5hA4 LEU 95 HA 0.01 0.02 0.48 -0.75 4.35 4.10 2k5hA4 LEU 95 HB2 0.01 -0.00 -0.19 -0.04 1.64 1.41 2k5hA4 LEU 95 HB3 0.01 -0.03 0.06 -0.04 1.64 1.64 2k5hA4 LEU 95 HG 0.01 -0.00 -0.11 -0.04 1.64 1.50 2k5hA4 LEU 95 HD13 0.01 0.01 -0.34 -0.04 0.93 0.57 2k5hA4 LEU 95 HD23 0.01 -0.04 -0.03 -0.04 0.89 0.79 2k5hA4 GLU 96 H 0.01 0.13 0.11 -0.55 8.60 8.30 2k5hA4 GLU 96 HA 0.01 0.12 0.37 -0.75 4.29 4.03 2k5hA4 GLU 96 HB2 0.01 -0.01 0.21 -0.04 2.09 2.26 2k5hA4 GLU 96 HB3 0.01 -0.01 0.02 -0.04 1.99 1.96 2k5hA4 GLU 96 HG2 0.01 0.05 -0.05 -0.04 2.34 2.31 2k5hA4 GLU 96 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 2k5hA4 GLU 97 H 0.01 0.36 0.18 -0.55 8.60 8.61 2k5hA4 GLU 97 HA 0.01 0.13 0.90 -0.75 4.29 4.58 2k5hA4 GLU 97 HB2 0.01 -0.02 0.06 -0.04 2.09 2.10 2k5hA4 GLU 97 HB3 0.01 -0.01 0.22 -0.04 1.99 2.17 2k5hA4 GLU 97 HG2 0.01 -0.04 0.01 -0.04 2.34 2.27 2k5hA4 GLU 97 HG3 0.01 0.09 -0.15 -0.04 2.34 2.24 2k5hA4 GLN 98 H 0.01 0.20 -0.05 -0.55 8.47 8.08 2k5hA4 GLN 98 HA 0.01 0.13 0.58 -0.75 4.36 4.33 2k5hA4 GLN 98 HB2 0.01 0.02 0.00 -0.04 2.15 2.14 2k5hA4 GLN 98 HB3 0.01 -0.04 0.06 -0.04 2.02 2.01 2k5hA4 GLN 98 HG2 0.01 0.01 -0.11 -0.04 2.40 2.26 2k5hA4 GLN 98 HG3 0.01 0.03 -0.19 -0.04 2.39 2.20 2k5hA4 GLN 98 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 2k5hA4 GLN 98 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 2k5hA4 LYS 99 H 0.01 0.05 0.15 -0.55 8.42 8.07 2k5hA4 LYS 99 HA 0.01 -0.00 0.33 -0.75 4.32 3.90 2k5hA4 LYS 99 HB2 0.01 0.28 0.12 -0.04 1.87 2.24 2k5hA4 LYS 99 HB3 0.00 -0.07 0.24 -0.04 1.79 1.92 2k5hA4 LYS 99 HG2 0.00 0.00 0.02 -0.04 1.46 1.44 2k5hA4 LYS 99 HG3 0.01 -0.13 -0.25 -0.04 1.46 1.04 2k5hA4 LYS 99 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 2k5hA4 LYS 99 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.57 2k5hA4 LYS 99 HE2 0.01 -0.08 -0.16 -0.04 2.99 2.72 2k5hA4 LYS 99 HE3 0.00 0.12 -0.07 -0.04 2.99 3.00 2k5hA4 GLY 100 H 0.00 0.28 0.22 -0.55 8.43 8.38 2k5hA4 GLY 100 HA2 0.01 0.11 0.30 -0.51 4.01 3.91 2k5hA4 GLY 100 HA3 0.00 0.04 0.37 -0.51 4.01 3.91 2k5hA4 SER 101 H 0.00 0.15 0.05 -0.55 8.46 8.11 2k5hA4 SER 101 HA 0.00 0.06 0.20 -0.75 4.49 4.00 2k5hA4 SER 101 HB2 0.00 0.18 0.04 -0.04 3.95 4.14 2k5hA4 SER 101 HB3 0.00 0.01 0.07 -0.04 3.93 3.97