============================================================================= 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 17.612 14.652 -35.690 -99.200 -91.000 HIS 6 0.900 12.719 10.033 -29.264 -99.200 -91.000 HIS 7 0.900 9.410 16.951 -30.910 -99.200 -91.000 HIS 8 0.900 14.700 20.586 -25.961 -99.200 -91.000 HIS 9 0.900 20.086 18.717 -28.971 -99.200 -91.000 HIS 10 0.900 19.032 11.400 -26.882 -99.200 -91.000 TYR 18 0.840 10.328 9.477 -2.608 -99.200 -91.000 PHE 19 1.000 18.435 6.239 -1.858 -99.200 -91.000 HIS 22 0.900 18.119 2.440 1.661 -99.200 -91.000 TRP 66 1.040 -1.963 -3.051 -6.698 -99.200 -91.000 TRP6 66 1.020 -1.410 -1.155 -5.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5hA20 MET 1 HA 0.02 -0.04 0.20 -0.75 4.52 3.93 2k5hA20 MET 1 HB2 0.06 -0.02 -0.07 -0.04 2.15 2.08 2k5hA20 MET 1 HB3 0.04 0.01 0.03 -0.04 2.03 2.06 2k5hA20 MET 1 HG2 0.01 0.01 0.03 -0.04 2.63 2.63 2k5hA20 MET 1 HG3 0.00 -0.06 -0.15 -0.04 2.56 2.31 2k5hA20 MET 1 HE3 0.03 -0.01 -0.11 -0.04 2.10 1.97 2k5hA20 GLY 2 H 0.06 0.16 0.03 -0.55 8.43 8.14 2k5hA20 GLY 2 HA2 -0.19 0.13 0.93 -0.51 4.01 4.37 2k5hA20 GLY 2 HA3 -0.26 0.28 0.25 -0.51 4.01 3.76 2k5hA20 SER 3 H -0.07 0.22 0.02 -0.55 8.46 8.08 2k5hA20 SER 3 HA 0.03 0.13 0.39 -0.75 4.49 4.29 2k5hA20 SER 3 HB2 0.03 -0.04 0.08 -0.04 3.95 3.98 2k5hA20 SER 3 HB3 0.07 0.03 0.01 -0.04 3.93 4.00 2k5hA20 SER 4 H -0.02 0.06 -0.01 -0.55 8.46 7.95 2k5hA20 SER 4 HA 0.15 0.13 0.52 -0.75 4.49 4.54 2k5hA20 SER 4 HB2 0.26 0.01 0.03 -0.04 3.95 4.21 2k5hA20 SER 4 HB3 0.15 0.02 0.07 -0.04 3.93 4.13 2k5hA20 HIS 5 H -0.22 -0.01 -0.58 -0.55 8.41 7.05 2k5hA20 HIS 5 HA -0.13 0.06 0.68 -0.75 4.63 4.49 2k5hA20 HIS 5 HB2 -0.15 0.01 -0.04 -0.04 3.26 3.04 2k5hA20 HIS 5 HB3 -0.19 0.10 -0.14 -0.04 3.20 2.93 2k5hA20 HIS 5 HD2 -0.09 0.05 -0.04 -0.04 6.97 6.85 2k5hA20 HIS 5 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.68 2k5hA20 HIS 6 H -0.07 0.76 0.13 -0.55 8.41 8.68 2k5hA20 HIS 6 HA -0.11 0.05 0.72 -0.75 4.63 4.53 2k5hA20 HIS 6 HB2 -0.25 0.16 0.19 -0.04 3.26 3.32 2k5hA20 HIS 6 HB3 -0.05 -0.06 -0.02 -0.04 3.20 3.03 2k5hA20 HIS 6 HD2 -0.07 -0.11 0.08 -0.04 6.97 6.83 2k5hA20 HIS 6 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 2k5hA20 HIS 7 H 0.10 -0.01 -0.23 -0.55 8.41 7.73 2k5hA20 HIS 7 HA 0.01 0.10 0.19 -0.75 4.63 4.17 2k5hA20 HIS 7 HB2 -0.02 0.27 -0.03 -0.04 3.26 3.44 2k5hA20 HIS 7 HB3 0.08 -0.08 -0.03 -0.04 3.20 3.12 2k5hA20 HIS 7 HD2 -0.04 0.07 0.07 -0.04 6.97 7.03 2k5hA20 HIS 7 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.68 2k5hA20 HIS 8 H 0.27 0.26 -0.12 -0.55 8.41 8.28 2k5hA20 HIS 8 HA 0.02 0.22 0.80 -0.75 4.63 4.92 2k5hA20 HIS 8 HB2 0.13 0.03 -0.03 -0.04 3.26 3.36 2k5hA20 HIS 8 HB3 0.12 0.05 0.13 -0.04 3.20 3.46 2k5hA20 HIS 8 HD2 0.05 0.04 0.01 -0.04 6.97 7.03 2k5hA20 HIS 8 HE1 0.07 -0.01 -0.02 -0.04 7.75 7.75 2k5hA20 HIS 9 H -0.13 0.22 -0.24 -0.55 8.41 7.72 2k5hA20 HIS 9 HA 0.03 0.19 0.43 -0.75 4.63 4.52 2k5hA20 HIS 9 HB2 0.01 0.16 0.20 -0.04 3.26 3.60 2k5hA20 HIS 9 HB3 0.13 0.02 0.14 -0.04 3.20 3.45 2k5hA20 HIS 9 HD2 0.06 0.12 0.10 -0.04 6.97 7.20 2k5hA20 HIS 9 HE1 -0.08 -0.01 -0.02 -0.04 7.75 7.61 2k5hA20 HIS 10 H 0.31 0.30 0.11 -0.55 8.41 8.58 2k5hA20 HIS 10 HA 0.11 0.12 0.70 -0.75 4.63 4.81 2k5hA20 HIS 10 HB2 0.07 -0.03 0.16 -0.04 3.26 3.42 2k5hA20 HIS 10 HB3 0.03 0.04 0.16 -0.04 3.20 3.39 2k5hA20 HIS 10 HD2 0.11 -0.09 -0.22 -0.04 6.97 6.73 2k5hA20 HIS 10 HE1 -0.01 -0.07 0.05 -0.04 7.75 7.68 2k5hA20 SER 11 H 0.21 0.25 0.19 -0.55 8.46 8.57 2k5hA20 SER 11 HA 0.13 0.08 0.49 -0.75 4.49 4.44 2k5hA20 SER 11 HB2 0.09 0.21 -0.26 -0.04 3.95 3.95 2k5hA20 SER 11 HB3 0.07 -0.03 -0.20 -0.04 3.93 3.72 2k5hA20 SER 12 H 0.06 0.19 0.09 -0.55 8.46 8.26 2k5hA20 SER 12 HA 0.04 0.05 0.70 -0.75 4.49 4.53 2k5hA20 SER 12 HB2 0.03 0.03 0.16 -0.04 3.95 4.12 2k5hA20 SER 12 HB3 0.02 0.05 0.01 -0.04 3.93 3.97 2k5hA20 GLY 13 H 0.01 0.19 0.20 -0.55 8.43 8.29 2k5hA20 GLY 13 HA2 0.01 0.15 0.43 -0.51 4.01 4.09 2k5hA20 GLY 13 HA3 -0.00 0.05 0.27 -0.51 4.01 3.82 2k5hA20 ARG 14 H 0.00 0.05 -0.01 -0.55 8.46 7.95 2k5hA20 ARG 14 HA -0.00 0.07 0.56 -0.75 4.34 4.20 2k5hA20 ARG 14 HB2 -0.00 0.00 0.20 -0.04 1.90 2.06 2k5hA20 ARG 14 HB3 -0.01 0.05 0.10 -0.04 1.80 1.90 2k5hA20 ARG 14 HG2 -0.01 0.03 0.02 -0.04 1.67 1.67 2k5hA20 ARG 14 HG3 -0.01 -0.06 0.08 -0.04 1.67 1.64 2k5hA20 ARG 14 HD2 -0.01 0.00 0.05 -0.04 3.22 3.22 2k5hA20 ARG 14 HD3 -0.01 0.03 0.03 -0.04 3.22 3.22 2k5hA20 GLU 15 H 0.01 0.44 0.21 -0.55 8.60 8.71 2k5hA20 GLU 15 HA 0.02 0.17 0.50 -0.75 4.29 4.22 2k5hA20 GLU 15 HB2 0.01 0.04 -0.26 -0.04 2.09 1.84 2k5hA20 GLU 15 HB3 0.02 0.03 -0.01 -0.04 1.99 1.98 2k5hA20 GLU 15 HG2 0.02 -0.06 0.17 -0.04 2.34 2.43 2k5hA20 GLU 15 HG3 0.02 0.02 0.08 -0.04 2.34 2.41 2k5hA20 ASN 16 H 0.01 0.06 0.08 -0.55 8.53 8.14 2k5hA20 ASN 16 HA 0.05 0.08 0.60 -0.75 4.76 4.73 2k5hA20 ASN 16 HB2 0.01 0.04 0.16 -0.04 2.88 3.05 2k5hA20 ASN 16 HB3 0.00 0.01 0.20 -0.04 2.79 2.96 2k5hA20 ASN 16 HD21 0.04 0.01 0.04 -0.04 7.03 7.09 2k5hA20 ASN 16 HD22 0.08 0.06 0.02 -0.04 7.74 7.85 2k5hA20 LEU 17 H 0.08 0.28 0.23 -0.55 8.37 8.42 2k5hA20 LEU 17 HA 0.06 0.20 0.76 -0.75 4.35 4.61 2k5hA20 LEU 17 HB2 0.06 -0.03 0.17 -0.04 1.64 1.81 2k5hA20 LEU 17 HB3 0.04 0.02 -0.11 -0.04 1.64 1.55 2k5hA20 LEU 17 HG 0.06 0.24 0.13 -0.04 1.64 2.03 2k5hA20 LEU 17 HD13 0.10 -0.01 -0.11 -0.04 0.93 0.87 2k5hA20 LEU 17 HD23 0.04 -0.01 0.01 -0.04 0.89 0.88 2k5hA20 TYR 18 H 0.18 0.13 -0.23 -0.55 8.29 7.82 2k5hA20 TYR 18 HA 0.06 0.18 1.05 -0.75 4.56 5.09 2k5hA20 TYR 18 HB2 0.04 0.01 -0.02 -0.04 3.06 3.06 2k5hA20 TYR 18 HB3 0.06 0.00 0.20 -0.04 2.98 3.20 2k5hA20 TYR 18 HD2 0.05 0.00 0.03 -0.04 7.15 7.19 2k5hA20 TYR 18 HE2 0.03 0.00 -0.01 -0.04 6.85 6.83 2k5hA20 PHE 19 H -0.00 0.21 -0.09 -0.55 8.34 7.90 2k5hA20 PHE 19 HA -0.14 0.21 0.40 -0.75 4.62 4.34 2k5hA20 PHE 19 HB2 -0.04 0.02 -0.13 -0.04 3.15 2.96 2k5hA20 PHE 19 HB3 -0.07 -0.01 -0.03 -0.04 3.06 2.91 2k5hA20 PHE 19 HD2 -0.07 0.03 0.04 -0.04 7.28 7.24 2k5hA20 PHE 19 HE2 -0.18 -0.01 -0.00 -0.04 7.38 7.14 2k5hA20 PHE 19 HZ -0.62 -0.01 -0.01 -0.04 7.32 6.64 2k5hA20 GLN 20 H -0.41 0.05 0.04 -0.55 8.47 7.60 2k5hA20 GLN 20 HA -0.18 0.03 0.50 -0.75 4.36 3.96 2k5hA20 GLN 20 HB2 -0.14 0.00 0.14 -0.04 2.15 2.12 2k5hA20 GLN 20 HB3 -0.27 0.02 0.20 -0.04 2.02 1.93 2k5hA20 GLN 20 HG2 -0.06 0.01 0.02 -0.04 2.40 2.33 2k5hA20 GLN 20 HG3 -0.10 0.01 -0.13 -0.04 2.39 2.13 2k5hA20 GLN 20 HE21 -0.09 -0.00 -0.00 -0.04 6.97 6.83 2k5hA20 GLN 20 HE22 -0.05 0.01 0.02 -0.04 7.69 7.63 2k5hA20 GLY 21 H -0.22 0.13 0.15 -0.55 8.43 7.95 2k5hA20 GLY 21 HA2 -0.12 -0.06 0.37 -0.51 4.01 3.68 2k5hA20 GLY 21 HA3 -0.14 0.19 0.76 -0.51 4.01 4.31 2k5hA20 HIS 22 H -0.08 0.15 0.02 -0.55 8.41 7.95 2k5hA20 HIS 22 HA -0.19 0.16 0.76 -0.75 4.63 4.61 2k5hA20 HIS 22 HB2 -0.61 0.10 -0.20 -0.04 3.26 2.51 2k5hA20 HIS 22 HB3 -0.20 -0.03 0.16 -0.04 3.20 3.08 2k5hA20 HIS 22 HD2 -0.11 0.06 0.01 -0.04 6.97 6.89 2k5hA20 HIS 22 HE1 0.07 -0.01 -0.04 -0.04 7.75 7.73 2k5hA20 MET 23 H -0.17 0.28 -0.00 -0.55 8.47 8.03 2k5hA20 MET 23 HA -0.16 0.13 0.84 -0.75 4.52 4.58 2k5hA20 MET 23 HB2 -0.07 -0.04 -0.20 -0.04 2.15 1.80 2k5hA20 MET 23 HB3 -0.07 -0.01 0.03 -0.04 2.03 1.94 2k5hA20 MET 23 HG2 -0.06 0.02 0.06 -0.04 2.63 2.60 2k5hA20 MET 23 HG3 -0.05 -0.03 -0.04 -0.04 2.56 2.40 2k5hA20 MET 23 HE3 -0.03 -0.01 -0.06 -0.04 2.10 1.96 2k5hA20 ALA 24 H -0.15 0.17 0.11 -0.55 8.40 7.98 2k5hA20 ALA 24 HA -0.10 0.19 0.85 -0.75 4.34 4.53 2k5hA20 ALA 24 HB3 -0.12 0.00 0.03 -0.04 1.41 1.29 2k5hA20 ALA 25 H -0.04 0.12 0.15 -0.55 8.40 8.08 2k5hA20 ALA 25 HA -0.03 0.01 0.32 -0.75 4.34 3.89 2k5hA20 ALA 25 HB3 -0.03 0.06 0.10 -0.04 1.41 1.50 2k5hA20 ARG 26 H -0.03 0.12 -0.10 -0.55 8.46 7.90 2k5hA20 ARG 26 HA -0.02 0.12 0.66 -0.75 4.34 4.34 2k5hA20 ARG 26 HB2 -0.03 0.13 -0.38 -0.04 1.90 1.58 2k5hA20 ARG 26 HB3 -0.03 -0.01 -0.12 -0.04 1.80 1.60 2k5hA20 ARG 26 HG2 -0.02 -0.02 -0.13 -0.04 1.67 1.45 2k5hA20 ARG 26 HG3 -0.02 -0.00 -0.32 -0.04 1.67 1.28 2k5hA20 ARG 26 HD2 -0.02 -0.02 0.12 -0.04 3.22 3.25 2k5hA20 ARG 26 HD3 -0.02 0.04 -0.00 -0.04 3.22 3.19 2k5hA20 ILE 27 H -0.02 0.20 0.05 -0.55 8.25 7.93 2k5hA20 ILE 27 HA -0.02 0.12 0.78 -0.75 4.18 4.30 2k5hA20 ILE 27 HB -0.02 0.00 0.12 -0.04 1.89 1.96 2k5hA20 ILE 27 HG12 -0.02 0.03 -0.08 -0.04 1.49 1.38 2k5hA20 ILE 27 HG13 -0.02 -0.06 -0.09 -0.04 1.21 1.00 2k5hA20 ILE 27 HG23 -0.02 0.01 -0.16 -0.04 0.93 0.71 2k5hA20 ILE 27 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.81 2k5hA20 THR 28 H -0.02 0.21 0.15 -0.55 8.28 8.08 2k5hA20 THR 28 HA -0.01 0.14 0.84 -0.75 4.39 4.60 2k5hA20 THR 28 HB -0.01 0.04 -0.05 -0.04 4.32 4.27 2k5hA20 THR 28 HG23 -0.01 0.01 0.02 -0.04 1.22 1.21 2k5hA20 GLY 29 H -0.01 0.09 0.09 -0.55 8.43 8.06 2k5hA20 GLY 29 HA2 -0.02 0.15 0.91 -0.51 4.01 4.55 2k5hA20 GLY 29 HA3 -0.01 0.05 0.27 -0.51 4.01 3.81 2k5hA20 GLU 30 H -0.00 0.03 0.06 -0.55 8.60 8.14 2k5hA20 GLU 30 HA 0.00 0.28 0.94 -0.75 4.29 4.75 2k5hA20 GLU 30 HB2 0.00 -0.05 0.19 -0.04 2.09 2.19 2k5hA20 GLU 30 HB3 0.00 0.07 0.07 -0.04 1.99 2.09 2k5hA20 GLU 30 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 2k5hA20 GLU 30 HG3 0.00 0.09 -0.10 -0.04 2.34 2.30 2k5hA20 PRO 31 HA 0.01 0.08 0.67 -0.51 4.44 4.69 2k5hA20 PRO 31 HB2 0.02 0.08 -0.02 -0.04 2.28 2.32 2k5hA20 PRO 31 HB3 0.01 -0.06 -0.05 -0.04 2.02 1.88 2k5hA20 PRO 31 HG2 0.02 0.27 -0.09 -0.04 2.03 2.19 2k5hA20 PRO 31 HG3 0.01 -0.05 -0.15 -0.04 2.03 1.80 2k5hA20 PRO 31 HD2 0.01 0.12 0.12 -0.04 3.68 3.89 2k5hA20 PRO 31 HD3 0.00 0.26 -0.47 -0.04 3.65 3.40 2k5hA20 SER 32 H 0.02 0.07 0.14 -0.55 8.46 8.14 2k5hA20 SER 32 HA 0.02 0.14 0.61 -0.75 4.49 4.51 2k5hA20 SER 32 HB2 0.02 -0.05 0.10 -0.04 3.95 3.98 2k5hA20 SER 32 HB3 0.02 0.02 0.05 -0.04 3.93 3.97 2k5hA20 LYS 33 H 0.03 -0.04 0.01 -0.55 8.42 7.86 2k5hA20 LYS 33 HA 0.03 0.11 0.64 -0.75 4.32 4.34 2k5hA20 LYS 33 HB2 0.04 -0.04 0.07 -0.04 1.87 1.90 2k5hA20 LYS 33 HB3 0.04 0.01 0.01 -0.04 1.79 1.81 2k5hA20 LYS 33 HG2 0.04 -0.00 0.01 -0.04 1.46 1.48 2k5hA20 LYS 33 HG3 0.03 0.14 0.01 -0.04 1.46 1.61 2k5hA20 LYS 33 HD2 0.02 -0.05 0.13 -0.04 1.69 1.74 2k5hA20 LYS 33 HD3 0.03 -0.02 0.03 -0.04 1.68 1.69 2k5hA20 LYS 33 HE2 -0.01 0.03 0.04 -0.04 2.99 3.00 2k5hA20 LYS 33 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.97 2k5hA20 LYS 34 H 0.03 0.07 0.12 -0.55 8.42 8.09 2k5hA20 LYS 34 HA 0.06 0.05 0.34 -0.75 4.32 4.01 2k5hA20 LYS 34 HB2 0.06 -0.04 0.11 -0.04 1.87 1.96 2k5hA20 LYS 34 HB3 0.12 0.11 0.05 -0.04 1.79 2.03 2k5hA20 LYS 34 HG2 0.05 0.04 0.05 -0.04 1.46 1.56 2k5hA20 LYS 34 HG3 0.03 -0.04 0.11 -0.04 1.46 1.52 2k5hA20 LYS 34 HD2 0.02 -0.02 0.03 -0.04 1.69 1.69 2k5hA20 LYS 34 HD3 0.05 0.04 0.03 -0.04 1.68 1.76 2k5hA20 LYS 34 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.96 2k5hA20 LYS 34 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 2k5hA20 ALA 35 H 0.07 0.11 0.16 -0.55 8.40 8.20 2k5hA20 ALA 35 HA 0.05 0.24 0.84 -0.75 4.34 4.71 2k5hA20 ALA 35 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 2k5hA20 VAL 36 H -0.08 0.14 0.14 -0.55 8.24 7.89 2k5hA20 VAL 36 HA -0.60 0.22 0.79 -0.75 4.13 3.78 2k5hA20 VAL 36 HB -0.20 0.03 0.00 -0.04 2.12 1.91 2k5hA20 VAL 36 HG13 -0.19 0.01 -0.17 -0.04 0.97 0.58 2k5hA20 VAL 36 HG23 -0.89 0.01 -0.01 -0.04 0.95 0.02 2k5hA20 SER 37 H -0.11 -0.05 -0.06 -0.55 8.46 7.70 2k5hA20 SER 37 HA -0.07 0.04 0.42 -0.75 4.49 4.13 2k5hA20 SER 37 HB2 -0.13 0.28 0.19 -0.04 3.95 4.25 2k5hA20 SER 37 HB3 -0.05 -0.10 0.08 -0.04 3.93 3.82 2k5hA20 ASP 38 H -0.06 0.22 0.15 -0.55 8.40 8.16 2k5hA20 ASP 38 HA -0.09 0.12 0.36 -0.75 4.63 4.27 2k5hA20 ASP 38 HB2 -0.05 0.04 0.12 -0.04 2.71 2.78 2k5hA20 ASP 38 HB3 -0.05 0.02 0.09 -0.04 2.70 2.72 2k5hA20 ARG 39 H -0.07 0.02 -0.47 -0.55 8.46 7.39 2k5hA20 ARG 39 HA -0.04 0.15 0.38 -0.75 4.34 4.08 2k5hA20 ARG 39 HB2 -0.02 -0.04 0.05 -0.04 1.90 1.84 2k5hA20 ARG 39 HB3 -0.03 0.02 -0.03 -0.04 1.80 1.72 2k5hA20 ARG 39 HG2 -0.01 0.04 -0.10 -0.04 1.67 1.55 2k5hA20 ARG 39 HG3 -0.01 0.02 0.05 -0.04 1.67 1.69 2k5hA20 ARG 39 HD2 0.00 0.00 -0.04 -0.04 3.22 3.15 2k5hA20 ARG 39 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 2k5hA20 LEU 40 H -0.12 0.25 -0.43 -0.55 8.37 7.52 2k5hA20 LEU 40 HA -0.06 0.07 0.35 -0.75 4.35 3.95 2k5hA20 LEU 40 HB2 -0.22 0.06 -0.03 -0.04 1.64 1.41 2k5hA20 LEU 40 HB3 -0.17 -0.08 0.00 -0.04 1.64 1.35 2k5hA20 LEU 40 HG -0.25 0.07 0.07 -0.04 1.64 1.49 2k5hA20 LEU 40 HD13 -0.83 -0.02 0.02 -0.04 0.93 0.06 2k5hA20 LEU 40 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 2k5hA20 ILE 41 H -0.07 0.22 -0.53 -0.55 8.25 7.32 2k5hA20 ILE 41 HA -0.05 0.07 0.36 -0.75 4.18 3.81 2k5hA20 ILE 41 HB -0.04 0.12 0.12 -0.04 1.89 2.05 2k5hA20 ILE 41 HG12 -0.08 -0.05 -0.04 -0.04 1.49 1.28 2k5hA20 ILE 41 HG13 -0.05 -0.06 -0.04 -0.04 1.21 1.02 2k5hA20 ILE 41 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.71 2k5hA20 ILE 41 HD13 -0.06 0.00 -0.45 -0.04 0.88 0.32 2k5hA20 GLY 42 H -0.03 0.73 0.42 -0.55 8.43 9.01 2k5hA20 GLY 42 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.78 2k5hA20 GLY 42 HA3 -0.02 0.13 0.76 -0.51 4.01 4.38 2k5hA20 ARG 43 H -0.02 0.38 0.07 -0.55 8.46 8.34 2k5hA20 ARG 43 HA -0.00 0.14 0.90 -0.75 4.34 4.62 2k5hA20 ARG 43 HB2 -0.01 0.07 0.10 -0.04 1.90 2.01 2k5hA20 ARG 43 HB3 0.00 -0.03 0.12 -0.04 1.80 1.85 2k5hA20 ARG 43 HG2 -0.02 0.15 -0.30 -0.04 1.67 1.46 2k5hA20 ARG 43 HG3 -0.01 -0.06 -0.04 -0.04 1.67 1.52 2k5hA20 ARG 43 HD2 -0.00 -0.03 -0.05 -0.04 3.22 3.09 2k5hA20 ARG 43 HD3 0.00 -0.09 0.03 -0.04 3.22 3.12 2k5hA20 LYS 44 H 0.01 0.11 0.21 -0.55 8.42 8.19 2k5hA20 LYS 44 HA 0.01 0.18 0.92 -0.75 4.32 4.68 2k5hA20 LYS 44 HB2 0.01 -0.00 0.11 -0.04 1.87 1.95 2k5hA20 LYS 44 HB3 0.01 -0.04 0.10 -0.04 1.79 1.82 2k5hA20 LYS 44 HG2 0.01 0.03 0.09 -0.04 1.46 1.56 2k5hA20 LYS 44 HG3 0.01 0.03 0.09 -0.04 1.46 1.55 2k5hA20 LYS 44 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 2k5hA20 LYS 44 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 2k5hA20 LYS 44 HE2 0.01 0.00 -0.03 -0.04 2.99 2.92 2k5hA20 LYS 44 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 2k5hA20 GLY 45 H 0.02 0.80 0.40 -0.55 8.43 9.10 2k5hA20 GLY 45 HA2 0.04 0.18 0.68 -0.51 4.01 4.41 2k5hA20 GLY 45 HA3 0.04 -0.02 0.19 -0.51 4.01 3.71 2k5hA20 VAL 46 H 0.04 0.53 0.32 -0.55 8.24 8.58 2k5hA20 VAL 46 HA 0.02 0.27 1.16 -0.75 4.13 4.83 2k5hA20 VAL 46 HB 0.02 -0.01 0.02 -0.04 2.12 2.11 2k5hA20 VAL 46 HG13 0.02 0.04 0.07 -0.04 0.97 1.06 2k5hA20 VAL 46 HG23 0.01 0.06 -0.10 -0.04 0.95 0.88 2k5hA20 VAL 47 H 0.02 0.82 0.23 -0.55 8.24 8.76 2k5hA20 VAL 47 HA 0.03 0.14 0.72 -0.75 4.13 4.27 2k5hA20 VAL 47 HB 0.01 -0.09 0.20 -0.04 2.12 2.21 2k5hA20 VAL 47 HG13 0.02 -0.03 -0.34 -0.04 0.97 0.59 2k5hA20 VAL 47 HG23 0.02 0.00 -0.25 -0.04 0.95 0.68 2k5hA20 MET 48 H 0.02 0.66 0.43 -0.55 8.47 9.04 2k5hA20 MET 48 HA 0.01 0.11 0.81 -0.75 4.52 4.70 2k5hA20 MET 48 HB2 0.01 0.02 -0.07 -0.04 2.15 2.07 2k5hA20 MET 48 HB3 0.00 0.00 0.01 -0.04 2.03 2.00 2k5hA20 MET 48 HG2 0.01 -0.01 -0.23 -0.04 2.63 2.36 2k5hA20 MET 48 HG3 0.00 0.01 -0.14 -0.04 2.56 2.39 2k5hA20 MET 48 HE3 0.01 0.00 -0.08 -0.04 2.10 1.99 2k5hA20 GLU 49 H 0.02 0.42 0.26 -0.55 8.60 8.75 2k5hA20 GLU 49 HA 0.01 0.17 0.82 -0.75 4.29 4.54 2k5hA20 GLU 49 HB2 0.01 0.06 -0.06 -0.04 2.09 2.06 2k5hA20 GLU 49 HB3 0.02 -0.23 0.16 -0.04 1.99 1.89 2k5hA20 GLU 49 HG2 0.01 0.02 -0.01 -0.04 2.34 2.31 2k5hA20 GLU 49 HG3 0.01 0.20 -0.09 -0.04 2.34 2.41 2k5hA20 ALA 50 H 0.01 0.12 0.07 -0.55 8.40 8.06 2k5hA20 ALA 50 HA 0.01 0.07 0.16 -0.75 4.34 3.83 2k5hA20 ALA 50 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 2k5hA20 ILE 51 H 0.01 0.54 0.23 -0.55 8.25 8.48 2k5hA20 ILE 51 HA 0.02 0.21 0.82 -0.75 4.18 4.48 2k5hA20 ILE 51 HB 0.01 -0.10 0.13 -0.04 1.89 1.90 2k5hA20 ILE 51 HG12 0.02 -0.05 -0.06 -0.04 1.49 1.37 2k5hA20 ILE 51 HG13 0.02 0.09 -0.07 -0.04 1.21 1.21 2k5hA20 ILE 51 HG23 0.02 0.01 -0.15 -0.04 0.93 0.76 2k5hA20 ILE 51 HD13 0.03 -0.03 -0.30 -0.04 0.88 0.54 2k5hA20 SER 52 H 0.01 0.68 0.25 -0.55 8.46 8.86 2k5hA20 SER 52 HA 0.01 0.14 0.83 -0.75 4.49 4.72 2k5hA20 SER 52 HB2 0.01 -0.09 0.12 -0.04 3.95 3.95 2k5hA20 SER 52 HB3 0.01 0.01 -0.05 -0.04 3.93 3.87 2k5hA20 PRO 53 HA 0.01 0.16 0.34 -0.51 4.44 4.43 2k5hA20 PRO 53 HB2 0.01 0.01 -0.06 -0.04 2.28 2.19 2k5hA20 PRO 53 HB3 0.01 0.06 0.05 -0.04 2.02 2.09 2k5hA20 PRO 53 HG2 0.01 0.02 0.03 -0.04 2.03 2.05 2k5hA20 PRO 53 HG3 0.01 0.05 -0.04 -0.04 2.03 2.00 2k5hA20 PRO 53 HD2 0.01 0.06 0.18 -0.04 3.68 3.88 2k5hA20 PRO 53 HD3 0.01 0.14 0.17 -0.04 3.65 3.92 2k5hA20 GLN 54 H 0.01 -0.05 -0.44 -0.55 8.47 7.45 2k5hA20 GLN 54 HA 0.01 0.17 0.73 -0.75 4.36 4.51 2k5hA20 GLN 54 HB2 0.01 -0.01 0.01 -0.04 2.15 2.12 2k5hA20 GLN 54 HB3 0.01 -0.08 0.11 -0.04 2.02 2.02 2k5hA20 GLN 54 HG2 0.01 0.03 -0.26 -0.04 2.40 2.13 2k5hA20 GLN 54 HG3 0.01 0.01 -0.00 -0.04 2.39 2.36 2k5hA20 GLN 54 HE21 0.00 0.00 -0.06 -0.04 6.97 6.88 2k5hA20 GLN 54 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.62 2k5hA20 ASN 55 H 0.01 -0.01 0.05 -0.55 8.53 8.02 2k5hA20 ASN 55 HA 0.01 0.16 0.90 -0.75 4.76 5.08 2k5hA20 ASN 55 HB2 0.01 -0.07 0.00 -0.04 2.88 2.78 2k5hA20 ASN 55 HB3 0.01 0.05 0.07 -0.04 2.79 2.88 2k5hA20 ASN 55 HD21 0.01 -0.04 0.00 -0.04 7.03 6.96 2k5hA20 ASN 55 HD22 0.01 -0.01 0.01 -0.04 7.74 7.70 2k5hA20 SER 56 H 0.02 0.06 0.18 -0.55 8.46 8.16 2k5hA20 SER 56 HA 0.02 0.08 0.60 -0.75 4.49 4.44 2k5hA20 SER 56 HB2 0.03 -0.05 0.07 -0.04 3.95 3.95 2k5hA20 SER 56 HB3 0.03 0.28 0.10 -0.04 3.93 4.30 2k5hA20 GLY 57 H 0.03 0.62 0.34 -0.55 8.43 8.88 2k5hA20 GLY 57 HA2 0.02 0.19 0.80 -0.51 4.01 4.51 2k5hA20 GLY 57 HA3 0.02 0.15 0.07 -0.51 4.01 3.75 2k5hA20 LEU 58 H 0.03 0.35 0.23 -0.55 8.37 8.43 2k5hA20 LEU 58 HA 0.06 0.31 1.11 -0.75 4.35 5.06 2k5hA20 LEU 58 HB2 0.01 -0.13 0.04 -0.04 1.64 1.52 2k5hA20 LEU 58 HB3 0.02 0.08 -0.09 -0.04 1.64 1.60 2k5hA20 LEU 58 HG 0.02 -0.05 -0.35 -0.04 1.64 1.22 2k5hA20 LEU 58 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.77 2k5hA20 LEU 58 HD23 0.02 0.04 -0.16 -0.04 0.89 0.75 2k5hA20 VAL 59 H 0.10 0.71 0.30 -0.55 8.24 8.80 2k5hA20 VAL 59 HA 0.05 0.21 1.13 -0.75 4.13 4.77 2k5hA20 VAL 59 HB 0.07 -0.00 -0.14 -0.04 2.12 2.01 2k5hA20 VAL 59 HG13 0.05 -0.02 -0.33 -0.04 0.97 0.62 2k5hA20 VAL 59 HG23 0.14 0.01 -0.17 -0.04 0.95 0.88 2k5hA20 LYS 60 H 0.05 0.77 0.35 -0.55 8.42 9.04 2k5hA20 LYS 60 HA 0.06 0.44 1.10 -0.75 4.32 5.17 2k5hA20 LYS 60 HB2 0.01 -0.01 -0.08 -0.04 1.87 1.76 2k5hA20 LYS 60 HB3 0.03 -0.05 0.14 -0.04 1.79 1.86 2k5hA20 LYS 60 HG2 0.02 -0.20 -0.31 -0.04 1.46 0.93 2k5hA20 LYS 60 HG3 -0.00 0.16 -0.37 -0.04 1.46 1.21 2k5hA20 LYS 60 HD2 -0.00 0.04 -0.10 -0.04 1.69 1.59 2k5hA20 LYS 60 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.56 2k5hA20 LYS 60 HE2 0.00 -0.26 -0.04 -0.04 2.99 2.65 2k5hA20 LYS 60 HE3 -0.01 0.16 -0.07 -0.04 2.99 3.02 2k5hA20 VAL 61 H 0.15 0.87 0.16 -0.55 8.24 8.87 2k5hA20 VAL 61 HA 0.08 0.15 1.01 -0.75 4.13 4.62 2k5hA20 VAL 61 HB 0.25 -0.01 0.17 -0.04 2.12 2.49 2k5hA20 VAL 61 HG13 0.07 0.05 -0.01 -0.04 0.97 1.04 2k5hA20 VAL 61 HG23 0.13 0.01 -0.16 -0.04 0.95 0.89 2k5hA20 ASP 62 H 0.05 0.20 -0.08 -0.55 8.40 8.03 2k5hA20 ASP 62 HA 0.03 0.00 0.32 -0.75 4.63 4.23 2k5hA20 ASP 62 HB2 0.03 0.01 0.01 -0.04 2.71 2.72 2k5hA20 ASP 62 HB3 0.05 0.11 0.03 -0.04 2.70 2.84 2k5hA20 GLY 63 H 0.02 0.08 -0.16 -0.55 8.43 7.83 2k5hA20 GLY 63 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 2k5hA20 GLY 63 HA3 0.00 0.20 0.68 -0.51 4.01 4.38 2k5hA20 GLU 64 H 0.05 0.51 -0.63 -0.55 8.60 7.97 2k5hA20 GLU 64 HA -0.18 0.06 0.38 -0.75 4.29 3.80 2k5hA20 GLU 64 HB2 0.29 0.06 0.11 -0.04 2.09 2.51 2k5hA20 GLU 64 HB3 -0.14 0.00 -0.02 -0.04 1.99 1.79 2k5hA20 GLU 64 HG2 0.09 0.12 0.07 -0.04 2.34 2.57 2k5hA20 GLU 64 HG3 0.28 0.00 0.03 -0.04 2.34 2.62 2k5hA20 THR 65 H -0.40 0.20 0.18 -0.55 8.28 7.70 2k5hA20 THR 65 HA -0.05 0.34 1.15 -0.75 4.39 5.08 2k5hA20 THR 65 HB -0.16 -0.02 0.14 -0.04 4.32 4.24 2k5hA20 THR 65 HG23 -0.03 -0.01 -0.21 -0.04 1.22 0.93 2k5hA20 TRP 66 H 0.18 0.63 0.30 -0.55 7.97 8.54 2k5hA20 TRP 66 HA -0.00 0.18 0.91 -0.75 4.62 4.95 2k5hA20 TRP 66 HB2 0.00 -0.04 -0.01 -0.04 3.23 3.14 2k5hA20 TRP 66 HB3 0.00 0.07 0.09 -0.04 3.23 3.36 2k5hA20 TRP 66 HD1 0.00 0.01 -0.16 -0.04 7.22 7.03 2k5hA20 TRP 66 HE1 0.00 0.02 -0.06 -0.04 10.20 10.12 2k5hA20 TRP 66 HE3 0.00 0.01 0.06 -0.04 7.59 7.62 2k5hA20 TRP 66 HZ2 -0.00 -0.02 -0.01 -0.04 7.44 7.37 2k5hA20 TRP 66 HZ3 -0.00 -0.00 -0.04 -0.04 7.13 7.05 2k5hA20 TRP 66 HH2 -0.00 0.09 0.06 -0.04 7.19 7.30 2k5hA20 ARG 67 H 0.26 0.18 0.23 -0.55 8.46 8.58 2k5hA20 ARG 67 HA 0.09 0.22 0.85 -0.75 4.34 4.75 2k5hA20 ARG 67 HB2 0.12 0.07 0.21 -0.04 1.90 2.26 2k5hA20 ARG 67 HB3 0.07 -0.01 0.01 -0.04 1.80 1.83 2k5hA20 ARG 67 HG2 0.05 -0.02 0.01 -0.04 1.67 1.68 2k5hA20 ARG 67 HG3 0.05 0.07 0.02 -0.04 1.67 1.77 2k5hA20 ARG 67 HD2 0.05 -0.04 -0.06 -0.04 3.22 3.13 2k5hA20 ARG 67 HD3 0.09 0.03 0.10 -0.04 3.22 3.39 2k5hA20 ALA 68 H 0.06 0.82 0.36 -0.55 8.40 9.10 2k5hA20 ALA 68 HA 0.05 0.08 1.08 -0.75 4.34 4.79 2k5hA20 ALA 68 HB3 0.06 -0.01 -0.21 -0.04 1.41 1.21 2k5hA20 THR 69 H 0.02 0.91 0.41 -0.55 8.28 9.08 2k5hA20 THR 69 HA 0.02 0.14 0.94 -0.75 4.39 4.73 2k5hA20 THR 69 HB 0.02 -0.01 -0.02 -0.04 4.32 4.26 2k5hA20 THR 69 HG23 0.02 0.02 0.04 -0.04 1.22 1.25 2k5hA20 SER 70 H 0.01 0.36 0.17 -0.55 8.46 8.46 2k5hA20 SER 70 HA 0.01 0.20 0.70 -0.75 4.49 4.65 2k5hA20 SER 70 HB2 0.01 0.05 -0.35 -0.04 3.95 3.62 2k5hA20 SER 70 HB3 0.01 0.13 -0.14 -0.04 3.93 3.88 2k5hA20 GLY 71 H 0.01 0.19 0.17 -0.55 8.43 8.25 2k5hA20 GLY 71 HA2 0.01 0.24 0.85 -0.51 4.01 4.60 2k5hA20 GLY 71 HA3 0.00 0.00 0.35 -0.51 4.01 3.86 2k5hA20 THR 72 H 0.01 0.03 -0.16 -0.55 8.28 7.60 2k5hA20 THR 72 HA 0.01 0.23 0.86 -0.75 4.39 4.73 2k5hA20 THR 72 HB 0.01 0.02 -0.15 -0.04 4.32 4.15 2k5hA20 THR 72 HG23 0.00 0.00 0.07 -0.04 1.22 1.26 2k5hA20 VAL 73 H 0.01 0.13 0.10 -0.55 8.24 7.92 2k5hA20 VAL 73 HA 0.01 0.27 0.78 -0.75 4.13 4.43 2k5hA20 VAL 73 HB 0.01 -0.03 0.17 -0.04 2.12 2.22 2k5hA20 VAL 73 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.81 2k5hA20 VAL 73 HG23 0.01 0.00 0.00 -0.04 0.95 0.92 2k5hA20 LEU 74 H 0.01 0.80 0.26 -0.55 8.37 8.89 2k5hA20 LEU 74 HA 0.01 0.11 0.91 -0.75 4.35 4.62 2k5hA20 LEU 74 HB2 0.01 -0.03 0.09 -0.04 1.64 1.68 2k5hA20 LEU 74 HB3 0.01 0.02 -0.09 -0.04 1.64 1.54 2k5hA20 LEU 74 HG 0.01 0.07 -0.53 -0.04 1.64 1.15 2k5hA20 LEU 74 HD13 0.01 -0.02 -0.30 -0.04 0.93 0.59 2k5hA20 LEU 74 HD23 0.01 0.02 -0.26 -0.04 0.89 0.62 2k5hA20 ASP 75 H 0.01 0.14 0.09 -0.55 8.40 8.08 2k5hA20 ASP 75 HA 0.01 0.12 0.59 -0.75 4.63 4.60 2k5hA20 ASP 75 HB2 0.01 0.01 0.03 -0.04 2.71 2.72 2k5hA20 ASP 75 HB3 0.01 0.09 -0.07 -0.04 2.70 2.68 2k5hA20 VAL 76 H 0.01 0.13 0.10 -0.55 8.24 7.93 2k5hA20 VAL 76 HA 0.01 0.13 0.35 -0.75 4.13 3.87 2k5hA20 VAL 76 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 2k5hA20 VAL 76 HG13 0.01 0.03 -0.08 -0.04 0.97 0.88 2k5hA20 VAL 76 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.79 2k5hA20 GLY 77 H 0.01 0.79 0.34 -0.55 8.43 9.03 2k5hA20 GLY 77 HA2 0.01 0.02 0.38 -0.51 4.01 3.91 2k5hA20 GLY 77 HA3 0.01 0.14 0.75 -0.51 4.01 4.39 2k5hA20 GLU 78 H 0.01 0.17 -0.23 -0.55 8.60 8.00 2k5hA20 GLU 78 HA 0.01 0.15 0.62 -0.75 4.29 4.31 2k5hA20 GLU 78 HB2 0.01 0.15 0.01 -0.04 2.09 2.22 2k5hA20 GLU 78 HB3 0.01 0.00 0.07 -0.04 1.99 2.03 2k5hA20 GLU 78 HG2 0.01 0.02 -0.24 -0.04 2.34 2.09 2k5hA20 GLU 78 HG3 0.01 -0.12 0.02 -0.04 2.34 2.21 2k5hA20 GLU 79 H 0.01 0.18 0.21 -0.55 8.60 8.46 2k5hA20 GLU 79 HA 0.01 0.24 1.19 -0.75 4.29 4.99 2k5hA20 GLU 79 HB2 0.01 -0.05 0.13 -0.04 2.09 2.15 2k5hA20 GLU 79 HB3 0.01 0.07 0.10 -0.04 1.99 2.13 2k5hA20 GLU 79 HG2 0.01 0.05 -0.14 -0.04 2.34 2.22 2k5hA20 GLU 79 HG3 0.01 -0.02 -0.12 -0.04 2.34 2.17 2k5hA20 VAL 80 H 0.02 0.90 0.40 -0.55 8.24 9.01 2k5hA20 VAL 80 HA 0.01 0.02 0.97 -0.75 4.13 4.38 2k5hA20 VAL 80 HB 0.01 0.06 0.11 -0.04 2.12 2.26 2k5hA20 VAL 80 HG13 0.01 -0.04 -0.39 -0.04 0.97 0.52 2k5hA20 VAL 80 HG23 0.02 -0.01 -0.33 -0.04 0.95 0.60 2k5hA20 SER 81 H 0.01 0.46 0.27 -0.55 8.46 8.65 2k5hA20 SER 81 HA 0.00 0.24 0.88 -0.75 4.49 4.86 2k5hA20 SER 81 HB2 -0.00 -0.06 -0.05 -0.04 3.95 3.80 2k5hA20 SER 81 HB3 -0.00 0.13 -0.09 -0.04 3.93 3.93 2k5hA20 VAL 82 H -0.01 0.66 0.22 -0.55 8.24 8.56 2k5hA20 VAL 82 HA -0.02 0.07 0.67 -0.75 4.13 4.10 2k5hA20 VAL 82 HB -0.04 0.26 0.15 -0.04 2.12 2.45 2k5hA20 VAL 82 HG13 -0.07 -0.04 -0.23 -0.04 0.97 0.59 2k5hA20 VAL 82 HG23 -0.02 -0.01 -0.14 -0.04 0.95 0.74 2k5hA20 LYS 83 H -0.02 0.66 0.47 -0.55 8.42 8.98 2k5hA20 LYS 83 HA -0.02 0.13 0.82 -0.75 4.32 4.49 2k5hA20 LYS 83 HB2 -0.01 0.05 0.07 -0.04 1.87 1.94 2k5hA20 LYS 83 HB3 -0.01 -0.02 0.00 -0.04 1.79 1.72 2k5hA20 LYS 83 HG2 -0.01 0.02 -0.10 -0.04 1.46 1.33 2k5hA20 LYS 83 HG3 -0.01 0.03 -0.27 -0.04 1.46 1.18 2k5hA20 LYS 83 HD2 -0.00 -0.03 -0.10 -0.04 1.69 1.52 2k5hA20 LYS 83 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.57 2k5hA20 LYS 83 HE2 -0.00 -0.01 -0.13 -0.04 2.99 2.81 2k5hA20 LYS 83 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.86 2k5hA20 ALA 84 H -0.02 0.40 0.32 -0.55 8.40 8.54 2k5hA20 ALA 84 HA -0.03 0.18 0.68 -0.75 4.34 4.42 2k5hA20 ALA 84 HB3 -0.02 0.02 -0.04 -0.04 1.41 1.33 2k5hA20 ILE 85 H -0.03 0.24 0.17 -0.55 8.25 8.09 2k5hA20 ILE 85 HA -0.04 0.11 0.96 -0.75 4.18 4.46 2k5hA20 ILE 85 HB -0.05 -0.03 0.04 -0.04 1.89 1.81 2k5hA20 ILE 85 HG12 -0.10 0.08 -0.22 -0.04 1.49 1.21 2k5hA20 ILE 85 HG13 -0.07 -0.10 -0.37 -0.04 1.21 0.63 2k5hA20 ILE 85 HG23 -0.06 0.01 -0.16 -0.04 0.93 0.68 2k5hA20 ILE 85 HD13 -0.10 0.00 -0.15 -0.04 0.88 0.59 2k5hA20 GLU 86 H -0.01 0.73 0.07 -0.55 8.60 8.84 2k5hA20 GLU 86 HA 0.00 0.11 0.80 -0.75 4.29 4.44 2k5hA20 GLU 86 HB2 0.00 0.01 -0.20 -0.04 2.09 1.86 2k5hA20 GLU 86 HB3 0.01 -0.01 0.01 -0.04 1.99 1.97 2k5hA20 GLU 86 HG2 0.03 -0.03 -0.16 -0.04 2.34 2.14 2k5hA20 GLU 86 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 2k5hA20 GLY 87 H 0.01 0.16 0.03 -0.55 8.43 8.08 2k5hA20 GLY 87 HA2 0.04 0.06 0.35 -0.51 4.01 3.95 2k5hA20 GLY 87 HA3 0.05 0.03 0.53 -0.51 4.01 4.11 2k5hA20 VAL 88 H 0.05 0.16 0.26 -0.55 8.24 8.17 2k5hA20 VAL 88 HA 0.06 0.17 0.74 -0.75 4.13 4.34 2k5hA20 VAL 88 HB 0.07 0.01 0.06 -0.04 2.12 2.21 2k5hA20 VAL 88 HG13 0.10 0.00 0.10 -0.04 0.97 1.14 2k5hA20 VAL 88 HG23 0.07 -0.00 -0.01 -0.04 0.95 0.97 2k5hA20 LYS 89 H 0.04 0.31 -0.10 -0.55 8.42 8.12 2k5hA20 LYS 89 HA 0.07 0.29 0.92 -0.75 4.32 4.85 2k5hA20 LYS 89 HB2 0.04 0.08 0.05 -0.04 1.87 1.99 2k5hA20 LYS 89 HB3 0.04 -0.01 -0.10 -0.04 1.79 1.69 2k5hA20 LYS 89 HG2 0.06 -0.00 -0.16 -0.04 1.46 1.32 2k5hA20 LYS 89 HG3 0.06 -0.09 -0.19 -0.04 1.46 1.19 2k5hA20 LYS 89 HD2 0.04 -0.00 -0.15 -0.04 1.69 1.53 2k5hA20 LYS 89 HD3 0.04 0.00 -0.07 -0.04 1.68 1.61 2k5hA20 LYS 89 HE2 0.03 0.04 -0.02 -0.04 2.99 3.01 2k5hA20 LYS 89 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 2k5hA20 LEU 90 H 0.04 0.60 0.37 -0.55 8.37 8.83 2k5hA20 LEU 90 HA -0.04 0.11 0.91 -0.75 4.35 4.58 2k5hA20 LEU 90 HB2 0.01 -0.02 0.06 -0.04 1.64 1.64 2k5hA20 LEU 90 HB3 -0.05 0.02 -0.02 -0.04 1.64 1.55 2k5hA20 LEU 90 HG -0.08 0.05 -0.09 -0.04 1.64 1.47 2k5hA20 LEU 90 HD13 -0.22 0.00 -0.11 -0.04 0.93 0.56 2k5hA20 LEU 90 HD23 -0.21 0.01 -0.13 -0.04 0.89 0.53 2k5hA20 VAL 91 H -0.03 0.80 0.24 -0.55 8.24 8.71 2k5hA20 VAL 91 HA 0.00 0.25 0.92 -0.75 4.13 4.55 2k5hA20 VAL 91 HB -0.01 -0.16 0.07 -0.04 2.12 1.98 2k5hA20 VAL 91 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.77 2k5hA20 VAL 91 HG23 -0.00 -0.00 -0.34 -0.04 0.95 0.57 2k5hA20 VAL 92 H 0.01 0.78 0.28 -0.55 8.24 8.76 2k5hA20 VAL 92 HA -0.00 0.25 1.09 -0.75 4.13 4.72 2k5hA20 VAL 92 HB 0.01 -0.05 -0.10 -0.04 2.12 1.95 2k5hA20 VAL 92 HG13 0.01 -0.02 -0.33 -0.04 0.97 0.59 2k5hA20 VAL 92 HG23 0.02 0.03 -0.27 -0.04 0.95 0.69 2k5hA20 GLU 93 H 0.00 0.46 0.33 -0.55 8.60 8.85 2k5hA20 GLU 93 HA 0.01 0.06 0.74 -0.75 4.29 4.34 2k5hA20 GLU 93 HB2 0.00 0.06 -0.06 -0.04 2.09 2.04 2k5hA20 GLU 93 HB3 0.00 -0.01 0.07 -0.04 1.99 2.01 2k5hA20 GLU 93 HG2 0.00 0.03 -0.63 -0.04 2.34 1.70 2k5hA20 GLU 93 HG3 -0.00 0.03 -0.12 -0.04 2.34 2.21 2k5hA20 LYS 94 H 0.00 0.10 0.10 -0.55 8.42 8.08 2k5hA20 LYS 94 HA 0.01 0.05 0.48 -0.75 4.32 4.10 2k5hA20 LYS 94 HB2 0.00 -0.08 0.15 -0.04 1.87 1.90 2k5hA20 LYS 94 HB3 0.00 0.08 0.03 -0.04 1.79 1.86 2k5hA20 LYS 94 HG2 0.01 -0.03 0.00 -0.04 1.46 1.40 2k5hA20 LYS 94 HG3 0.00 0.00 0.04 -0.04 1.46 1.46 2k5hA20 LYS 94 HD2 0.00 0.09 0.04 -0.04 1.69 1.78 2k5hA20 LYS 94 HD3 0.01 -0.01 0.20 -0.04 1.68 1.84 2k5hA20 LYS 94 HE2 0.01 -0.05 0.05 -0.04 2.99 2.96 2k5hA20 LYS 94 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 2k5hA20 LEU 95 H 0.01 0.27 0.37 -0.55 8.37 8.47 2k5hA20 LEU 95 HA 0.00 0.02 0.33 -0.75 4.35 3.95 2k5hA20 LEU 95 HB2 0.01 -0.04 -0.17 -0.04 1.64 1.40 2k5hA20 LEU 95 HB3 0.01 0.07 0.01 -0.04 1.64 1.69 2k5hA20 LEU 95 HG 0.00 0.03 -0.48 -0.04 1.64 1.15 2k5hA20 LEU 95 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 2k5hA20 LEU 95 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 2k5hA20 GLU 96 H 0.00 0.15 0.09 -0.55 8.60 8.29 2k5hA20 GLU 96 HA 0.00 0.08 0.68 -0.75 4.29 4.30 2k5hA20 GLU 96 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 2k5hA20 GLU 96 HB3 0.00 0.04 0.11 -0.04 1.99 2.10 2k5hA20 GLU 96 HG2 0.00 -0.04 0.14 -0.04 2.34 2.40 2k5hA20 GLU 96 HG3 0.00 0.04 0.17 -0.04 2.34 2.51 2k5hA20 GLU 97 H 0.00 0.30 0.13 -0.55 8.60 8.49 2k5hA20 GLU 97 HA 0.00 0.15 0.38 -0.75 4.29 4.08 2k5hA20 GLU 97 HB2 0.00 -0.01 0.06 -0.04 2.09 2.11 2k5hA20 GLU 97 HB3 0.00 -0.01 0.14 -0.04 1.99 2.08 2k5hA20 GLU 97 HG2 0.00 -0.01 -0.07 -0.04 2.34 2.22 2k5hA20 GLU 97 HG3 0.00 0.19 -0.14 -0.04 2.34 2.35 2k5hA20 GLN 98 H 0.00 0.00 -0.78 -0.55 8.47 7.15 2k5hA20 GLN 98 HA 0.00 0.01 0.42 -0.75 4.36 4.03 2k5hA20 GLN 98 HB2 0.00 -0.04 0.01 -0.04 2.15 2.08 2k5hA20 GLN 98 HB3 0.00 0.06 0.02 -0.04 2.02 2.06 2k5hA20 GLN 98 HG2 0.00 0.00 -0.42 -0.04 2.40 1.94 2k5hA20 GLN 98 HG3 0.00 0.00 -0.11 -0.04 2.39 2.24 2k5hA20 GLN 98 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.88 2k5hA20 GLN 98 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 2k5hA20 LYS 99 H 0.00 0.16 0.24 -0.55 8.42 8.27 2k5hA20 LYS 99 HA 0.00 0.10 0.62 -0.75 4.32 4.29 2k5hA20 LYS 99 HB2 0.00 -0.04 0.23 -0.04 1.87 2.01 2k5hA20 LYS 99 HB3 0.00 -0.01 0.06 -0.04 1.79 1.79 2k5hA20 LYS 99 HG2 0.00 -0.00 0.01 -0.04 1.46 1.43 2k5hA20 LYS 99 HG3 0.00 0.24 0.07 -0.04 1.46 1.74 2k5hA20 LYS 99 HD2 0.00 -0.02 0.07 -0.04 1.69 1.70 2k5hA20 LYS 99 HD3 0.00 -0.03 0.03 -0.04 1.68 1.65 2k5hA20 LYS 99 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2k5hA20 LYS 99 HE3 0.00 0.04 0.04 -0.04 2.99 3.03 2k5hA20 GLY 100 H 0.00 0.38 0.22 -0.55 8.43 8.48 2k5hA20 GLY 100 HA2 0.00 0.01 0.27 -0.51 4.01 3.78 2k5hA20 GLY 100 HA3 0.00 0.04 0.49 -0.51 4.01 4.03 2k5hA20 SER 101 H 0.00 0.09 0.02 -0.55 8.46 8.02 2k5hA20 SER 101 HA 0.00 0.27 0.72 -0.75 4.49 4.72 2k5hA20 SER 101 HB2 0.00 0.00 0.08 -0.04 3.95 3.99 2k5hA20 SER 101 HB3 0.00 0.04 0.06 -0.04 3.93 3.99