============================================================================= 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 15.093 -52.816 65.398 -99.200 -91.000 HIS 6 0.900 14.129 -47.867 57.175 -99.200 -91.000 HIS 7 0.900 7.673 -48.705 60.658 -99.200 -91.000 HIS 8 0.900 8.507 -46.939 53.379 -99.200 -91.000 HIS 9 0.900 6.390 -39.336 57.103 -99.200 -91.000 HIS 10 0.900 5.471 -39.887 49.414 -99.200 -91.000 TYR 18 0.840 2.830 -15.602 40.846 -99.200 -91.000 PHE 19 1.000 2.607 -20.305 33.245 -99.200 -91.000 HIS 22 0.900 -4.080 -11.109 28.582 -99.200 -91.000 TRP 66 1.040 -2.006 -2.975 -6.719 -99.200 -91.000 TRP6 66 1.020 -0.910 -1.830 -4.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5hA15 MET 1 HA 0.00 -0.04 0.16 -0.75 4.52 3.89 2k5hA15 MET 1 HB2 0.01 -0.01 -0.04 -0.04 2.15 2.06 2k5hA15 MET 1 HB3 0.01 -0.07 0.00 -0.04 2.03 1.93 2k5hA15 MET 1 HG2 0.01 0.00 0.03 -0.04 2.63 2.63 2k5hA15 MET 1 HG3 0.00 0.00 0.03 -0.04 2.56 2.55 2k5hA15 MET 1 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 2k5hA15 GLY 2 H 0.00 0.15 0.03 -0.55 8.43 8.06 2k5hA15 GLY 2 HA2 -0.02 0.09 0.70 -0.51 4.01 4.27 2k5hA15 GLY 2 HA3 -0.03 0.03 0.28 -0.51 4.01 3.78 2k5hA15 SER 3 H 0.03 0.14 0.09 -0.55 8.46 8.18 2k5hA15 SER 3 HA 0.05 0.12 0.72 -0.75 4.49 4.62 2k5hA15 SER 3 HB2 0.06 -0.00 0.04 -0.04 3.95 4.01 2k5hA15 SER 3 HB3 0.16 0.02 -0.00 -0.04 3.93 4.07 2k5hA15 SER 4 H 0.07 0.11 0.12 -0.55 8.46 8.21 2k5hA15 SER 4 HA -0.03 0.04 0.45 -0.75 4.49 4.19 2k5hA15 SER 4 HB2 0.07 -0.01 0.13 -0.04 3.95 4.10 2k5hA15 SER 4 HB3 -0.29 0.05 -0.07 -0.04 3.93 3.59 2k5hA15 HIS 5 H 0.04 0.11 0.18 -0.55 8.41 8.19 2k5hA15 HIS 5 HA -0.03 0.20 0.88 -0.75 4.63 4.93 2k5hA15 HIS 5 HB2 -0.01 -0.07 0.20 -0.04 3.26 3.35 2k5hA15 HIS 5 HB3 0.01 -0.00 0.02 -0.04 3.20 3.18 2k5hA15 HIS 5 HD2 -0.02 0.00 -0.75 -0.04 6.97 6.15 2k5hA15 HIS 5 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 2k5hA15 HIS 6 H 0.12 0.07 0.16 -0.55 8.41 8.22 2k5hA15 HIS 6 HA 0.01 0.15 0.69 -0.75 4.63 4.74 2k5hA15 HIS 6 HB2 0.03 0.02 0.05 -0.04 3.26 3.32 2k5hA15 HIS 6 HB3 0.01 -0.01 0.13 -0.04 3.20 3.28 2k5hA15 HIS 6 HD2 0.05 0.03 -0.02 -0.04 6.97 6.98 2k5hA15 HIS 6 HE1 0.10 -0.01 -0.08 -0.04 7.75 7.71 2k5hA15 HIS 7 H -0.26 0.25 0.09 -0.55 8.41 7.95 2k5hA15 HIS 7 HA -0.13 0.10 0.71 -0.75 4.63 4.55 2k5hA15 HIS 7 HB2 -0.09 0.01 -0.00 -0.04 3.26 3.15 2k5hA15 HIS 7 HB3 -0.11 0.05 -0.08 -0.04 3.20 3.02 2k5hA15 HIS 7 HD2 -0.02 0.02 -0.15 -0.04 6.97 6.78 2k5hA15 HIS 7 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 2k5hA15 HIS 8 H 0.08 0.14 0.05 -0.55 8.41 8.13 2k5hA15 HIS 8 HA -0.05 0.08 0.61 -0.75 4.63 4.51 2k5hA15 HIS 8 HB2 0.07 0.03 -0.01 -0.04 3.26 3.32 2k5hA15 HIS 8 HB3 0.09 -0.00 0.06 -0.04 3.20 3.30 2k5hA15 HIS 8 HD2 0.05 -0.01 -0.19 -0.04 6.97 6.77 2k5hA15 HIS 8 HE1 0.05 0.02 0.02 -0.04 7.75 7.79 2k5hA15 HIS 9 H 0.15 0.18 0.15 -0.55 8.41 8.34 2k5hA15 HIS 9 HA -0.07 0.16 0.95 -0.75 4.63 4.92 2k5hA15 HIS 9 HB2 -0.04 0.05 -0.07 -0.04 3.26 3.16 2k5hA15 HIS 9 HB3 -0.00 -0.03 0.12 -0.04 3.20 3.24 2k5hA15 HIS 9 HD2 -0.06 -0.00 0.02 -0.04 6.97 6.88 2k5hA15 HIS 9 HE1 -0.02 -0.06 -0.05 -0.04 7.75 7.58 2k5hA15 HIS 10 H -0.12 0.17 0.07 -0.55 8.41 7.99 2k5hA15 HIS 10 HA -0.06 0.07 0.64 -0.75 4.63 4.53 2k5hA15 HIS 10 HB2 0.01 -0.00 0.04 -0.04 3.26 3.27 2k5hA15 HIS 10 HB3 -0.12 -0.00 0.10 -0.04 3.20 3.13 2k5hA15 HIS 10 HD2 -0.00 -0.02 0.02 -0.04 6.97 6.93 2k5hA15 HIS 10 HE1 -0.02 -0.03 -0.12 -0.04 7.75 7.54 2k5hA15 SER 11 H -0.43 0.18 0.20 -0.55 8.46 7.87 2k5hA15 SER 11 HA -0.25 0.18 0.92 -0.75 4.49 4.59 2k5hA15 SER 11 HB2 -0.08 0.01 -0.07 -0.04 3.95 3.78 2k5hA15 SER 11 HB3 -0.04 0.05 -0.08 -0.04 3.93 3.82 2k5hA15 SER 12 H -0.12 0.18 0.10 -0.55 8.46 8.08 2k5hA15 SER 12 HA -0.13 0.17 0.92 -0.75 4.49 4.71 2k5hA15 SER 12 HB2 -0.01 0.04 0.01 -0.04 3.95 3.94 2k5hA15 SER 12 HB3 -0.00 0.02 0.01 -0.04 3.93 3.91 2k5hA15 GLY 13 H -0.06 0.30 0.15 -0.55 8.43 8.28 2k5hA15 GLY 13 HA2 -0.02 0.14 0.65 -0.51 4.01 4.27 2k5hA15 GLY 13 HA3 -0.03 0.00 0.23 -0.51 4.01 3.71 2k5hA15 ARG 14 H -0.00 0.09 0.10 -0.55 8.46 8.09 2k5hA15 ARG 14 HA 0.00 -0.00 0.42 -0.75 4.34 4.01 2k5hA15 ARG 14 HB2 -0.00 -0.06 -0.16 -0.04 1.90 1.63 2k5hA15 ARG 14 HB3 -0.00 0.17 0.36 -0.04 1.80 2.28 2k5hA15 ARG 14 HG2 0.00 -0.01 0.04 -0.04 1.67 1.66 2k5hA15 ARG 14 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 2k5hA15 ARG 14 HD2 0.01 0.04 -0.38 -0.04 3.22 2.85 2k5hA15 ARG 14 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.10 2k5hA15 GLU 15 H 0.01 0.07 0.14 -0.55 8.60 8.27 2k5hA15 GLU 15 HA 0.01 0.26 0.85 -0.75 4.29 4.66 2k5hA15 GLU 15 HB2 0.02 -0.04 0.03 -0.04 2.09 2.06 2k5hA15 GLU 15 HB3 0.02 -0.03 -0.02 -0.04 1.99 1.93 2k5hA15 GLU 15 HG2 0.01 0.01 -0.08 -0.04 2.34 2.25 2k5hA15 GLU 15 HG3 0.01 0.10 -0.13 -0.04 2.34 2.28 2k5hA15 ASN 16 H 0.02 0.24 -0.00 -0.55 8.53 8.25 2k5hA15 ASN 16 HA 0.05 0.03 0.48 -0.75 4.76 4.56 2k5hA15 ASN 16 HB2 0.03 0.11 -0.04 -0.04 2.88 2.94 2k5hA15 ASN 16 HB3 0.02 0.02 0.11 -0.04 2.79 2.91 2k5hA15 ASN 16 HD21 0.02 -0.01 -0.00 -0.04 7.03 7.00 2k5hA15 ASN 16 HD22 0.08 0.06 0.01 -0.04 7.74 7.84 2k5hA15 LEU 17 H 0.09 0.15 0.07 -0.55 8.37 8.14 2k5hA15 LEU 17 HA 0.05 0.26 0.80 -0.75 4.35 4.70 2k5hA15 LEU 17 HB2 0.07 0.00 0.02 -0.04 1.64 1.69 2k5hA15 LEU 17 HB3 0.03 0.04 0.14 -0.04 1.64 1.82 2k5hA15 LEU 17 HG 0.04 -0.13 -0.17 -0.04 1.64 1.33 2k5hA15 LEU 17 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 2k5hA15 LEU 17 HD23 0.02 0.05 -0.08 -0.04 0.89 0.84 2k5hA15 TYR 18 H 0.19 0.06 -0.09 -0.55 8.29 7.89 2k5hA15 TYR 18 HA 0.06 0.18 0.90 -0.75 4.56 4.95 2k5hA15 TYR 18 HB2 0.04 -0.05 0.02 -0.04 3.06 3.02 2k5hA15 TYR 18 HB3 0.05 0.02 0.10 -0.04 2.98 3.12 2k5hA15 TYR 18 HD2 0.02 -0.01 -0.16 -0.04 7.15 6.96 2k5hA15 TYR 18 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 2k5hA15 PHE 19 H -0.12 0.23 -0.01 -0.55 8.34 7.89 2k5hA15 PHE 19 HA 0.10 0.06 0.45 -0.75 4.62 4.47 2k5hA15 PHE 19 HB2 0.04 0.13 -0.15 -0.04 3.15 3.13 2k5hA15 PHE 19 HB3 -0.01 -0.00 0.03 -0.04 3.06 3.03 2k5hA15 PHE 19 HD2 0.02 0.02 0.01 -0.04 7.28 7.29 2k5hA15 PHE 19 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 2k5hA15 PHE 19 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 2k5hA15 GLN 20 H -0.17 0.26 0.10 -0.55 8.47 8.12 2k5hA15 GLN 20 HA -0.23 0.17 0.85 -0.75 4.36 4.40 2k5hA15 GLN 20 HB2 -0.28 0.03 -0.16 -0.04 2.15 1.70 2k5hA15 GLN 20 HB3 -0.13 -0.01 0.03 -0.04 2.02 1.87 2k5hA15 GLN 20 HG2 -0.07 -0.01 -0.17 -0.04 2.40 2.12 2k5hA15 GLN 20 HG3 -0.10 0.03 0.05 -0.04 2.39 2.32 2k5hA15 GLN 20 HE21 -0.12 0.03 -0.01 -0.04 6.97 6.84 2k5hA15 GLN 20 HE22 -0.08 0.00 -0.02 -0.04 7.69 7.55 2k5hA15 GLY 21 H -0.14 0.23 0.07 -0.55 8.43 8.04 2k5hA15 GLY 21 HA2 -0.05 0.03 0.44 -0.51 4.01 3.92 2k5hA15 GLY 21 HA3 -0.14 0.08 0.36 -0.51 4.01 3.80 2k5hA15 HIS 22 H 0.03 0.27 0.11 -0.55 8.41 8.28 2k5hA15 HIS 22 HA -0.03 0.08 0.50 -0.75 4.63 4.43 2k5hA15 HIS 22 HB2 -0.04 0.10 -0.13 -0.04 3.26 3.15 2k5hA15 HIS 22 HB3 -0.03 -0.01 0.01 -0.04 3.20 3.13 2k5hA15 HIS 22 HD2 -0.02 0.06 0.05 -0.04 6.97 7.02 2k5hA15 HIS 22 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.71 2k5hA15 MET 23 H -0.44 0.20 -0.04 -0.55 8.47 7.65 2k5hA15 MET 23 HA -0.06 0.07 0.47 -0.75 4.52 4.25 2k5hA15 MET 23 HB2 -0.03 0.15 -0.08 -0.04 2.15 2.15 2k5hA15 MET 23 HB3 -0.07 -0.02 0.05 -0.04 2.03 1.95 2k5hA15 MET 23 HG2 -0.04 -0.03 -0.15 -0.04 2.63 2.37 2k5hA15 MET 23 HG3 -0.02 0.02 -0.00 -0.04 2.56 2.51 2k5hA15 MET 23 HE3 -0.01 0.01 0.00 -0.04 2.10 2.06 2k5hA15 ALA 24 H -0.11 0.21 0.04 -0.55 8.40 8.00 2k5hA15 ALA 24 HA -0.09 0.19 0.96 -0.75 4.34 4.65 2k5hA15 ALA 24 HB3 -0.09 0.01 0.06 -0.04 1.41 1.34 2k5hA15 ALA 25 H -0.04 0.28 0.03 -0.55 8.40 8.13 2k5hA15 ALA 25 HA -0.01 0.13 0.80 -0.75 4.34 4.51 2k5hA15 ALA 25 HB3 -0.01 0.02 -0.09 -0.04 1.41 1.29 2k5hA15 ARG 26 H -0.00 0.21 0.10 -0.55 8.46 8.21 2k5hA15 ARG 26 HA -0.01 0.18 0.94 -0.75 4.34 4.70 2k5hA15 ARG 26 HB2 -0.00 -0.01 0.09 -0.04 1.90 1.94 2k5hA15 ARG 26 HB3 -0.00 0.02 -0.10 -0.04 1.80 1.68 2k5hA15 ARG 26 HG2 -0.01 0.05 0.00 -0.04 1.67 1.67 2k5hA15 ARG 26 HG3 -0.01 -0.04 -0.18 -0.04 1.67 1.40 2k5hA15 ARG 26 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.13 2k5hA15 ARG 26 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.16 2k5hA15 ILE 27 H -0.00 0.20 0.06 -0.55 8.25 7.96 2k5hA15 ILE 27 HA -0.00 0.13 0.78 -0.75 4.18 4.33 2k5hA15 ILE 27 HB -0.00 -0.01 0.15 -0.04 1.89 1.99 2k5hA15 ILE 27 HG12 -0.00 0.03 -0.09 -0.04 1.49 1.39 2k5hA15 ILE 27 HG13 -0.00 -0.03 -0.10 -0.04 1.21 1.04 2k5hA15 ILE 27 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 2k5hA15 ILE 27 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.82 2k5hA15 THR 28 H 0.00 0.22 0.16 -0.55 8.28 8.11 2k5hA15 THR 28 HA 0.00 0.07 0.66 -0.75 4.39 4.36 2k5hA15 THR 28 HB 0.00 -0.01 0.03 -0.04 4.32 4.31 2k5hA15 THR 28 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 2k5hA15 GLY 29 H 0.00 0.08 0.16 -0.55 8.43 8.13 2k5hA15 GLY 29 HA2 0.00 0.09 0.29 -0.51 4.01 3.89 2k5hA15 GLY 29 HA3 0.00 0.06 0.41 -0.51 4.01 3.98 2k5hA15 GLU 30 H 0.01 0.05 0.17 -0.55 8.60 8.28 2k5hA15 GLU 30 HA 0.01 0.23 0.89 -0.75 4.29 4.67 2k5hA15 GLU 30 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 2k5hA15 GLU 30 HB3 0.01 0.06 0.11 -0.04 1.99 2.13 2k5hA15 GLU 30 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 2k5hA15 GLU 30 HG3 0.01 0.08 -0.09 -0.04 2.34 2.30 2k5hA15 PRO 31 HA 0.01 0.12 0.50 -0.51 4.44 4.56 2k5hA15 PRO 31 HB2 0.02 -0.23 -0.03 -0.04 2.28 2.00 2k5hA15 PRO 31 HB3 0.01 0.11 0.09 -0.04 2.02 2.19 2k5hA15 PRO 31 HG2 0.02 -0.04 -0.15 -0.04 2.03 1.82 2k5hA15 PRO 31 HG3 0.02 0.13 -0.05 -0.04 2.03 2.08 2k5hA15 PRO 31 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 2k5hA15 PRO 31 HD3 0.01 0.22 0.15 -0.04 3.65 3.99 2k5hA15 SER 32 H 0.01 0.08 0.15 -0.55 8.46 8.16 2k5hA15 SER 32 HA 0.01 0.22 0.57 -0.75 4.49 4.54 2k5hA15 SER 32 HB2 0.01 0.05 0.10 -0.04 3.95 4.07 2k5hA15 SER 32 HB3 0.01 -0.10 0.21 -0.04 3.93 4.01 2k5hA15 LYS 33 H 0.02 0.04 0.16 -0.55 8.42 8.08 2k5hA15 LYS 33 HA 0.04 0.29 0.72 -0.75 4.32 4.61 2k5hA15 LYS 33 HB2 0.02 -0.01 0.05 -0.04 1.87 1.88 2k5hA15 LYS 33 HB3 0.03 0.07 0.11 -0.04 1.79 1.96 2k5hA15 LYS 33 HG2 0.02 0.08 -0.10 -0.04 1.46 1.42 2k5hA15 LYS 33 HG3 0.02 -0.10 -0.05 -0.04 1.46 1.29 2k5hA15 LYS 33 HD2 0.02 0.04 -0.00 -0.04 1.69 1.70 2k5hA15 LYS 33 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 2k5hA15 LYS 33 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 2k5hA15 LYS 33 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 2k5hA15 LYS 34 H 0.03 -0.09 -0.10 -0.55 8.42 7.71 2k5hA15 LYS 34 HA 0.03 0.23 0.61 -0.75 4.32 4.45 2k5hA15 LYS 34 HB2 0.02 -0.05 0.06 -0.04 1.87 1.86 2k5hA15 LYS 34 HB3 0.02 -0.03 0.00 -0.04 1.79 1.74 2k5hA15 LYS 34 HG2 0.02 0.03 0.13 -0.04 1.46 1.60 2k5hA15 LYS 34 HG3 0.01 0.04 0.07 -0.04 1.46 1.53 2k5hA15 LYS 34 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2k5hA15 LYS 34 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2k5hA15 LYS 34 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2k5hA15 LYS 34 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2k5hA15 ALA 35 H 0.04 0.02 -0.64 -0.55 8.40 7.28 2k5hA15 ALA 35 HA 0.05 0.10 0.49 -0.75 4.34 4.22 2k5hA15 ALA 35 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38 2k5hA15 VAL 36 H 0.06 0.13 0.15 -0.55 8.24 8.03 2k5hA15 VAL 36 HA 0.22 0.16 0.51 -0.75 4.13 4.26 2k5hA15 VAL 36 HB 0.05 0.01 0.07 -0.04 2.12 2.21 2k5hA15 VAL 36 HG13 0.12 0.02 0.05 -0.04 0.97 1.12 2k5hA15 VAL 36 HG23 0.11 -0.00 0.05 -0.04 0.95 1.07 2k5hA15 SER 37 H 0.03 -0.09 -0.23 -0.55 8.46 7.62 2k5hA15 SER 37 HA -0.00 0.02 0.24 -0.75 4.49 4.00 2k5hA15 SER 37 HB2 0.02 0.13 -0.26 -0.04 3.95 3.80 2k5hA15 SER 37 HB3 -0.04 0.25 -0.06 -0.04 3.93 4.03 2k5hA15 ASP 38 H -0.03 0.10 0.18 -0.55 8.40 8.11 2k5hA15 ASP 38 HA -0.06 0.24 0.75 -0.75 4.63 4.81 2k5hA15 ASP 38 HB2 -0.03 0.04 0.17 -0.04 2.71 2.84 2k5hA15 ASP 38 HB3 -0.02 0.02 -0.03 -0.04 2.70 2.62 2k5hA15 ARG 39 H -0.05 0.01 0.10 -0.55 8.46 7.97 2k5hA15 ARG 39 HA -0.05 0.20 0.38 -0.75 4.34 4.11 2k5hA15 ARG 39 HB2 -0.04 0.04 0.06 -0.04 1.90 1.92 2k5hA15 ARG 39 HB3 -0.03 0.07 0.16 -0.04 1.80 1.96 2k5hA15 ARG 39 HG2 -0.02 -0.21 0.10 -0.04 1.67 1.50 2k5hA15 ARG 39 HG3 -0.01 0.06 0.04 -0.04 1.67 1.72 2k5hA15 ARG 39 HD2 -0.02 0.06 0.00 -0.04 3.22 3.22 2k5hA15 ARG 39 HD3 -0.03 0.06 -0.12 -0.04 3.22 3.10 2k5hA15 LEU 40 H -0.12 0.02 -1.07 -0.55 8.37 6.65 2k5hA15 LEU 40 HA -0.16 0.17 0.72 -0.75 4.35 4.33 2k5hA15 LEU 40 HB2 -0.25 0.01 -0.17 -0.04 1.64 1.20 2k5hA15 LEU 40 HB3 -0.35 -0.03 -0.05 -0.04 1.64 1.17 2k5hA15 LEU 40 HG -0.25 -0.09 -0.24 -0.04 1.64 1.03 2k5hA15 LEU 40 HD13 -0.86 0.02 -0.07 -0.04 0.93 -0.03 2k5hA15 LEU 40 HD23 -0.30 0.02 -0.19 -0.04 0.89 0.38 2k5hA15 ILE 41 H -0.09 0.25 -0.05 -0.55 8.25 7.81 2k5hA15 ILE 41 HA -0.07 0.03 0.33 -0.75 4.18 3.71 2k5hA15 ILE 41 HB -0.05 0.06 0.15 -0.04 1.89 2.00 2k5hA15 ILE 41 HG12 -0.07 -0.05 0.07 -0.04 1.49 1.40 2k5hA15 ILE 41 HG13 -0.05 -0.01 0.08 -0.04 1.21 1.19 2k5hA15 ILE 41 HG23 -0.04 0.04 -0.04 -0.04 0.93 0.86 2k5hA15 ILE 41 HD13 -0.07 0.02 -0.15 -0.04 0.88 0.64 2k5hA15 GLY 42 H -0.05 0.54 0.29 -0.55 8.43 8.66 2k5hA15 GLY 42 HA2 -0.03 0.03 0.34 -0.51 4.01 3.85 2k5hA15 GLY 42 HA3 -0.03 0.04 0.33 -0.51 4.01 3.83 2k5hA15 ARG 43 H -0.05 0.18 -0.01 -0.55 8.46 8.02 2k5hA15 ARG 43 HA -0.03 0.18 0.93 -0.75 4.34 4.66 2k5hA15 ARG 43 HB2 -0.06 0.08 -0.09 -0.04 1.90 1.78 2k5hA15 ARG 43 HB3 -0.04 -0.02 0.07 -0.04 1.80 1.77 2k5hA15 ARG 43 HG2 -0.03 -0.03 -0.09 -0.04 1.67 1.47 2k5hA15 ARG 43 HG3 -0.04 0.10 -0.68 -0.04 1.67 1.01 2k5hA15 ARG 43 HD2 -0.04 -0.02 -0.12 -0.04 3.22 2.99 2k5hA15 ARG 43 HD3 -0.07 0.02 -0.15 -0.04 3.22 2.99 2k5hA15 LYS 44 H -0.02 0.14 0.19 -0.55 8.42 8.18 2k5hA15 LYS 44 HA -0.02 0.20 0.93 -0.75 4.32 4.67 2k5hA15 LYS 44 HB2 -0.01 -0.03 0.04 -0.04 1.87 1.83 2k5hA15 LYS 44 HB3 -0.01 -0.02 0.11 -0.04 1.79 1.83 2k5hA15 LYS 44 HG2 -0.00 0.10 -0.07 -0.04 1.46 1.45 2k5hA15 LYS 44 HG3 -0.01 -0.01 -0.07 -0.04 1.46 1.33 2k5hA15 LYS 44 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 2k5hA15 LYS 44 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.57 2k5hA15 LYS 44 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2k5hA15 LYS 44 HE3 -0.00 0.01 -0.09 -0.04 2.99 2.87 2k5hA15 GLY 45 H -0.01 0.89 0.48 -0.55 8.43 9.24 2k5hA15 GLY 45 HA2 0.00 0.19 0.85 -0.51 4.01 4.55 2k5hA15 GLY 45 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 2k5hA15 VAL 46 H 0.02 0.31 0.30 -0.55 8.24 8.33 2k5hA15 VAL 46 HA 0.01 0.27 1.15 -0.75 4.13 4.81 2k5hA15 VAL 46 HB 0.01 0.01 -0.05 -0.04 2.12 2.06 2k5hA15 VAL 46 HG13 0.03 -0.01 0.00 -0.04 0.97 0.95 2k5hA15 VAL 46 HG23 0.01 0.07 -0.08 -0.04 0.95 0.92 2k5hA15 VAL 47 H 0.01 0.71 0.22 -0.55 8.24 8.63 2k5hA15 VAL 47 HA 0.03 0.11 0.70 -0.75 4.13 4.22 2k5hA15 VAL 47 HB 0.01 -0.02 0.17 -0.04 2.12 2.25 2k5hA15 VAL 47 HG13 0.02 -0.03 -0.40 -0.04 0.97 0.51 2k5hA15 VAL 47 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.68 2k5hA15 MET 48 H 0.03 0.67 0.44 -0.55 8.47 9.06 2k5hA15 MET 48 HA 0.02 0.12 0.69 -0.75 4.52 4.59 2k5hA15 MET 48 HB2 0.03 -0.00 -0.19 -0.04 2.15 1.94 2k5hA15 MET 48 HB3 0.02 -0.00 -0.03 -0.04 2.03 1.98 2k5hA15 MET 48 HG2 0.04 0.00 -0.15 -0.04 2.63 2.47 2k5hA15 MET 48 HG3 0.03 0.01 -0.21 -0.04 2.56 2.35 2k5hA15 MET 48 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 2k5hA15 GLU 49 H 0.02 0.48 0.24 -0.55 8.60 8.80 2k5hA15 GLU 49 HA 0.01 0.15 0.67 -0.75 4.29 4.36 2k5hA15 GLU 49 HB2 0.01 0.09 -0.09 -0.04 2.09 2.06 2k5hA15 GLU 49 HB3 0.02 -0.24 0.10 -0.04 1.99 1.83 2k5hA15 GLU 49 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 2k5hA15 GLU 49 HG3 0.01 0.17 -0.03 -0.04 2.34 2.46 2k5hA15 ALA 50 H 0.01 0.12 0.12 -0.55 8.40 8.10 2k5hA15 ALA 50 HA 0.01 0.23 0.42 -0.75 4.34 4.24 2k5hA15 ALA 50 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 2k5hA15 ILE 51 H 0.01 0.59 0.35 -0.55 8.25 8.64 2k5hA15 ILE 51 HA 0.01 0.22 0.90 -0.75 4.18 4.56 2k5hA15 ILE 51 HB 0.01 -0.12 0.15 -0.04 1.89 1.89 2k5hA15 ILE 51 HG12 0.02 -0.11 -0.04 -0.04 1.49 1.32 2k5hA15 ILE 51 HG13 0.02 0.22 -0.01 -0.04 1.21 1.40 2k5hA15 ILE 51 HG23 0.02 0.02 -0.20 -0.04 0.93 0.73 2k5hA15 ILE 51 HD13 0.02 -0.02 -0.27 -0.04 0.88 0.56 2k5hA15 SER 52 H 0.01 0.63 0.24 -0.55 8.46 8.79 2k5hA15 SER 52 HA 0.01 0.21 0.84 -0.75 4.49 4.79 2k5hA15 SER 52 HB2 0.01 -0.23 0.04 -0.04 3.95 3.73 2k5hA15 SER 52 HB3 0.01 0.00 0.10 -0.04 3.93 3.99 2k5hA15 PRO 53 HA 0.01 0.39 0.49 -0.51 4.44 4.82 2k5hA15 PRO 53 HB2 0.00 -0.01 -0.01 -0.04 2.28 2.23 2k5hA15 PRO 53 HB3 0.00 0.06 0.14 -0.04 2.02 2.18 2k5hA15 PRO 53 HG2 0.00 0.02 0.01 -0.04 2.03 2.02 2k5hA15 PRO 53 HG3 0.00 0.09 -0.25 -0.04 2.03 1.84 2k5hA15 PRO 53 HD2 0.01 0.03 0.13 -0.04 3.68 3.81 2k5hA15 PRO 53 HD3 0.01 0.14 -0.02 -0.04 3.65 3.74 2k5hA15 GLN 54 H 0.01 0.03 -0.20 -0.55 8.47 7.76 2k5hA15 GLN 54 HA 0.01 0.13 0.47 -0.75 4.36 4.22 2k5hA15 GLN 54 HB2 0.01 -0.03 0.06 -0.04 2.15 2.14 2k5hA15 GLN 54 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 2k5hA15 GLN 54 HG2 0.00 0.02 0.00 -0.04 2.40 2.38 2k5hA15 GLN 54 HG3 0.00 0.02 -0.06 -0.04 2.39 2.31 2k5hA15 GLN 54 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 2k5hA15 GLN 54 HE22 0.00 0.00 0.01 -0.04 7.69 7.67 2k5hA15 ASN 55 H 0.01 0.00 -0.13 -0.55 8.53 7.86 2k5hA15 ASN 55 HA 0.01 0.16 0.97 -0.75 4.76 5.15 2k5hA15 ASN 55 HB2 0.01 -0.06 -0.06 -0.04 2.88 2.73 2k5hA15 ASN 55 HB3 0.01 -0.02 0.08 -0.04 2.79 2.82 2k5hA15 ASN 55 HD21 0.00 -0.05 -0.01 -0.04 7.03 6.93 2k5hA15 ASN 55 HD22 0.00 -0.01 0.00 -0.04 7.74 7.70 2k5hA15 SER 56 H 0.01 0.08 0.12 -0.55 8.46 8.13 2k5hA15 SER 56 HA 0.02 0.11 0.52 -0.75 4.49 4.39 2k5hA15 SER 56 HB2 0.02 -0.04 0.02 -0.04 3.95 3.91 2k5hA15 SER 56 HB3 0.03 0.06 -0.07 -0.04 3.93 3.90 2k5hA15 GLY 57 H 0.03 0.60 0.38 -0.55 8.43 8.90 2k5hA15 GLY 57 HA2 0.02 0.22 0.85 -0.51 4.01 4.59 2k5hA15 GLY 57 HA3 0.02 0.10 0.09 -0.51 4.01 3.71 2k5hA15 LEU 58 H 0.03 0.21 0.13 -0.55 8.37 8.20 2k5hA15 LEU 58 HA 0.06 0.38 1.07 -0.75 4.35 5.11 2k5hA15 LEU 58 HB2 0.02 -0.11 -0.00 -0.04 1.64 1.51 2k5hA15 LEU 58 HB3 0.03 0.05 -0.08 -0.04 1.64 1.61 2k5hA15 LEU 58 HG 0.02 -0.05 -0.28 -0.04 1.64 1.29 2k5hA15 LEU 58 HD13 0.00 0.00 -0.10 -0.04 0.93 0.79 2k5hA15 LEU 58 HD23 0.02 0.05 -0.20 -0.04 0.89 0.71 2k5hA15 VAL 59 H 0.11 0.83 0.32 -0.55 8.24 8.94 2k5hA15 VAL 59 HA 0.05 0.13 1.04 -0.75 4.13 4.59 2k5hA15 VAL 59 HB 0.05 0.04 -0.10 -0.04 2.12 2.07 2k5hA15 VAL 59 HG13 0.04 -0.03 -0.35 -0.04 0.97 0.58 2k5hA15 VAL 59 HG23 0.10 -0.01 -0.28 -0.04 0.95 0.73 2k5hA15 LYS 60 H 0.06 0.56 0.30 -0.55 8.42 8.78 2k5hA15 LYS 60 HA 0.13 0.27 0.96 -0.75 4.32 4.92 2k5hA15 LYS 60 HB2 0.05 -0.01 -0.01 -0.04 1.87 1.86 2k5hA15 LYS 60 HB3 0.05 -0.08 0.15 -0.04 1.79 1.87 2k5hA15 LYS 60 HG2 0.07 -0.03 -0.45 -0.04 1.46 1.01 2k5hA15 LYS 60 HG3 0.06 0.03 -0.24 -0.04 1.46 1.27 2k5hA15 LYS 60 HD2 0.03 -0.04 -0.09 -0.04 1.69 1.55 2k5hA15 LYS 60 HD3 0.04 0.07 -0.16 -0.04 1.68 1.59 2k5hA15 LYS 60 HE2 0.03 0.01 -0.12 -0.04 2.99 2.87 2k5hA15 LYS 60 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.86 2k5hA15 VAL 61 H 0.26 0.78 0.27 -0.55 8.24 9.00 2k5hA15 VAL 61 HA 0.03 0.17 0.92 -0.75 4.13 4.50 2k5hA15 VAL 61 HB 0.03 -0.02 0.11 -0.04 2.12 2.19 2k5hA15 VAL 61 HG13 -0.20 0.01 -0.11 -0.04 0.97 0.64 2k5hA15 VAL 61 HG23 -0.09 0.01 -0.28 -0.04 0.95 0.54 2k5hA15 ASP 62 H 0.04 0.24 0.04 -0.55 8.40 8.17 2k5hA15 ASP 62 HA 0.04 0.06 0.40 -0.75 4.63 4.37 2k5hA15 ASP 62 HB2 0.03 0.03 -0.06 -0.04 2.71 2.68 2k5hA15 ASP 62 HB3 0.11 0.06 0.21 -0.04 2.70 3.04 2k5hA15 GLY 63 H 0.13 0.31 0.44 -0.55 8.43 8.77 2k5hA15 GLY 63 HA2 0.05 0.17 0.71 -0.51 4.01 4.43 2k5hA15 GLY 63 HA3 0.05 -0.00 0.30 -0.51 4.01 3.85 2k5hA15 GLU 64 H 0.19 0.43 0.22 -0.55 8.60 8.89 2k5hA15 GLU 64 HA -0.00 0.21 0.97 -0.75 4.29 4.72 2k5hA15 GLU 64 HB2 0.33 0.04 0.07 -0.04 2.09 2.49 2k5hA15 GLU 64 HB3 -0.30 0.04 0.03 -0.04 1.99 1.71 2k5hA15 GLU 64 HG2 -0.04 0.06 -0.06 -0.04 2.34 2.27 2k5hA15 GLU 64 HG3 0.10 -0.09 -0.15 -0.04 2.34 2.16 2k5hA15 THR 65 H -0.10 0.18 0.15 -0.55 8.28 7.96 2k5hA15 THR 65 HA 0.10 0.26 1.04 -0.75 4.39 5.04 2k5hA15 THR 65 HB -0.05 -0.01 0.15 -0.04 4.32 4.36 2k5hA15 THR 65 HG23 0.03 0.01 -0.15 -0.04 1.22 1.06 2k5hA15 TRP 66 H 0.32 0.66 0.34 -0.55 7.97 8.74 2k5hA15 TRP 66 HA 0.00 0.18 0.87 -0.75 4.62 4.92 2k5hA15 TRP 66 HB2 0.00 -0.02 -0.01 -0.04 3.23 3.15 2k5hA15 TRP 66 HB3 0.00 0.06 0.07 -0.04 3.23 3.32 2k5hA15 TRP 66 HD1 0.00 0.03 -0.15 -0.04 7.22 7.05 2k5hA15 TRP 66 HE1 0.00 0.01 -0.02 -0.04 10.20 10.15 2k5hA15 TRP 66 HE3 0.00 0.05 0.02 -0.04 7.59 7.61 2k5hA15 TRP 66 HZ2 0.00 0.01 -0.03 -0.04 7.44 7.37 2k5hA15 TRP 66 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 2k5hA15 TRP 66 HH2 0.00 0.02 0.00 -0.04 7.19 7.17 2k5hA15 ARG 67 H 0.25 0.21 0.25 -0.55 8.46 8.62 2k5hA15 ARG 67 HA 0.09 0.34 0.92 -0.75 4.34 4.94 2k5hA15 ARG 67 HB2 0.10 0.01 0.14 -0.04 1.90 2.11 2k5hA15 ARG 67 HB3 0.06 0.01 0.04 -0.04 1.80 1.87 2k5hA15 ARG 67 HG2 0.02 -0.02 -0.02 -0.04 1.67 1.62 2k5hA15 ARG 67 HG3 0.02 0.05 -0.06 -0.04 1.67 1.64 2k5hA15 ARG 67 HD2 0.01 -0.14 0.08 -0.04 3.22 3.13 2k5hA15 ARG 67 HD3 0.05 0.15 0.13 -0.04 3.22 3.52 2k5hA15 ALA 68 H 0.06 0.68 0.28 -0.55 8.40 8.87 2k5hA15 ALA 68 HA 0.05 0.13 1.03 -0.75 4.34 4.80 2k5hA15 ALA 68 HB3 0.04 -0.00 -0.24 -0.04 1.41 1.17 2k5hA15 THR 69 H 0.02 0.77 0.41 -0.55 8.28 8.94 2k5hA15 THR 69 HA 0.02 0.19 0.94 -0.75 4.39 4.78 2k5hA15 THR 69 HB 0.01 -0.02 -0.05 -0.04 4.32 4.23 2k5hA15 THR 69 HG23 0.01 0.01 0.02 -0.04 1.22 1.23 2k5hA15 SER 70 H 0.01 0.39 0.11 -0.55 8.46 8.42 2k5hA15 SER 70 HA 0.01 0.13 0.60 -0.75 4.49 4.47 2k5hA15 SER 70 HB2 0.01 0.09 -0.32 -0.04 3.95 3.68 2k5hA15 SER 70 HB3 0.01 0.16 -0.12 -0.04 3.93 3.94 2k5hA15 GLY 71 H 0.00 0.15 0.17 -0.55 8.43 8.21 2k5hA15 GLY 71 HA2 0.00 0.20 0.83 -0.51 4.01 4.53 2k5hA15 GLY 71 HA3 0.00 0.02 0.34 -0.51 4.01 3.86 2k5hA15 THR 72 H 0.00 0.03 -0.05 -0.55 8.28 7.72 2k5hA15 THR 72 HA 0.00 0.22 0.86 -0.75 4.39 4.72 2k5hA15 THR 72 HB 0.00 -0.00 -0.10 -0.04 4.32 4.18 2k5hA15 THR 72 HG23 0.00 -0.00 0.08 -0.04 1.22 1.26 2k5hA15 VAL 73 H 0.00 0.13 0.12 -0.55 8.24 7.94 2k5hA15 VAL 73 HA 0.01 0.39 0.86 -0.75 4.13 4.64 2k5hA15 VAL 73 HB 0.00 -0.04 0.16 -0.04 2.12 2.21 2k5hA15 VAL 73 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.75 2k5hA15 VAL 73 HG23 0.00 -0.01 0.01 -0.04 0.95 0.92 2k5hA15 LEU 74 H 0.01 0.80 0.34 -0.55 8.37 8.97 2k5hA15 LEU 74 HA 0.01 0.10 0.84 -0.75 4.35 4.55 2k5hA15 LEU 74 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 2k5hA15 LEU 74 HB3 0.01 0.01 -0.07 -0.04 1.64 1.55 2k5hA15 LEU 74 HG 0.01 0.17 -0.23 -0.04 1.64 1.55 2k5hA15 LEU 74 HD13 0.01 -0.00 -0.26 -0.04 0.93 0.63 2k5hA15 LEU 74 HD23 0.00 -0.01 -0.22 -0.04 0.89 0.63 2k5hA15 ASP 75 H 0.01 0.15 0.12 -0.55 8.40 8.13 2k5hA15 ASP 75 HA 0.01 0.13 0.66 -0.75 4.63 4.67 2k5hA15 ASP 75 HB2 0.01 0.00 0.00 -0.04 2.71 2.68 2k5hA15 ASP 75 HB3 0.01 0.06 0.00 -0.04 2.70 2.73 2k5hA15 VAL 76 H 0.01 0.12 0.05 -0.55 8.24 7.87 2k5hA15 VAL 76 HA 0.01 0.20 0.25 -0.75 4.13 3.85 2k5hA15 VAL 76 HB 0.01 -0.03 0.13 -0.04 2.12 2.18 2k5hA15 VAL 76 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 2k5hA15 VAL 76 HG23 0.01 -0.03 -0.18 -0.04 0.95 0.70 2k5hA15 GLY 77 H 0.01 0.46 0.35 -0.55 8.43 8.70 2k5hA15 GLY 77 HA2 0.01 0.01 0.38 -0.51 4.01 3.90 2k5hA15 GLY 77 HA3 0.01 0.18 0.87 -0.51 4.01 4.55 2k5hA15 GLU 78 H 0.01 0.33 0.03 -0.55 8.60 8.42 2k5hA15 GLU 78 HA 0.01 0.12 0.59 -0.75 4.29 4.25 2k5hA15 GLU 78 HB2 0.01 0.11 0.10 -0.04 2.09 2.27 2k5hA15 GLU 78 HB3 0.01 0.00 0.08 -0.04 1.99 2.04 2k5hA15 GLU 78 HG2 0.01 0.00 -0.06 -0.04 2.34 2.25 2k5hA15 GLU 78 HG3 0.00 -0.07 0.07 -0.04 2.34 2.31 2k5hA15 GLU 79 H 0.00 0.17 0.24 -0.55 8.60 8.48 2k5hA15 GLU 79 HA 0.01 0.25 1.18 -0.75 4.29 4.97 2k5hA15 GLU 79 HB2 0.00 -0.07 0.16 -0.04 2.09 2.14 2k5hA15 GLU 79 HB3 0.00 0.08 0.09 -0.04 1.99 2.12 2k5hA15 GLU 79 HG2 0.01 0.07 -0.11 -0.04 2.34 2.27 2k5hA15 GLU 79 HG3 0.00 -0.01 -0.11 -0.04 2.34 2.19 2k5hA15 VAL 80 H 0.00 0.70 0.27 -0.55 8.24 8.67 2k5hA15 VAL 80 HA -0.00 0.13 1.01 -0.75 4.13 4.52 2k5hA15 VAL 80 HB -0.00 0.05 -0.18 -0.04 2.12 1.94 2k5hA15 VAL 80 HG13 0.01 -0.03 -0.49 -0.04 0.97 0.41 2k5hA15 VAL 80 HG23 0.01 -0.01 -0.33 -0.04 0.95 0.57 2k5hA15 SER 81 H -0.01 0.63 0.26 -0.55 8.46 8.80 2k5hA15 SER 81 HA -0.02 0.30 1.07 -0.75 4.49 5.09 2k5hA15 SER 81 HB2 -0.01 -0.02 0.01 -0.04 3.95 3.89 2k5hA15 SER 81 HB3 -0.02 0.07 -0.12 -0.04 3.93 3.82 2k5hA15 VAL 82 H -0.04 0.67 0.25 -0.55 8.24 8.56 2k5hA15 VAL 82 HA -0.04 0.05 0.57 -0.75 4.13 3.96 2k5hA15 VAL 82 HB -0.07 0.01 0.23 -0.04 2.12 2.24 2k5hA15 VAL 82 HG13 -0.09 -0.03 -0.27 -0.04 0.97 0.54 2k5hA15 VAL 82 HG23 -0.08 0.03 -0.09 -0.04 0.95 0.76 2k5hA15 LYS 83 H -0.03 0.58 0.49 -0.55 8.42 8.91 2k5hA15 LYS 83 HA -0.02 0.06 0.64 -0.75 4.32 4.24 2k5hA15 LYS 83 HB2 -0.02 0.13 0.21 -0.04 1.87 2.15 2k5hA15 LYS 83 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.70 2k5hA15 LYS 83 HG2 -0.01 0.03 0.01 -0.04 1.46 1.44 2k5hA15 LYS 83 HG3 -0.01 -0.03 -0.03 -0.04 1.46 1.35 2k5hA15 LYS 83 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.66 2k5hA15 LYS 83 HD3 -0.02 0.01 -0.08 -0.04 1.68 1.55 2k5hA15 LYS 83 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2k5hA15 LYS 83 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 2k5hA15 ALA 84 H -0.03 0.37 0.28 -0.55 8.40 8.47 2k5hA15 ALA 84 HA -0.04 0.15 0.63 -0.75 4.34 4.34 2k5hA15 ALA 84 HB3 -0.02 0.03 -0.06 -0.04 1.41 1.31 2k5hA15 ILE 85 H -0.03 0.24 0.18 -0.55 8.25 8.09 2k5hA15 ILE 85 HA -0.03 0.11 1.07 -0.75 4.18 4.59 2k5hA15 ILE 85 HB -0.03 0.01 0.13 -0.04 1.89 1.96 2k5hA15 ILE 85 HG12 -0.11 0.04 -0.17 -0.04 1.49 1.21 2k5hA15 ILE 85 HG13 -0.08 -0.11 -0.22 -0.04 1.21 0.76 2k5hA15 ILE 85 HG23 -0.00 -0.07 -0.02 -0.04 0.93 0.79 2k5hA15 ILE 85 HD13 -0.12 0.01 -0.06 -0.04 0.88 0.67 2k5hA15 GLU 86 H 0.01 0.56 0.17 -0.55 8.60 8.79 2k5hA15 GLU 86 HA 0.01 0.21 0.80 -0.75 4.29 4.55 2k5hA15 GLU 86 HB2 0.01 0.02 0.11 -0.04 2.09 2.20 2k5hA15 GLU 86 HB3 0.01 -0.02 -0.12 -0.04 1.99 1.82 2k5hA15 GLU 86 HG2 0.02 0.05 -0.35 -0.04 2.34 2.02 2k5hA15 GLU 86 HG3 0.03 -0.09 -0.25 -0.04 2.34 1.99 2k5hA15 GLY 87 H 0.03 0.18 -0.19 -0.55 8.43 7.90 2k5hA15 GLY 87 HA2 0.03 0.07 0.28 -0.51 4.01 3.88 2k5hA15 GLY 87 HA3 0.03 0.13 0.90 -0.51 4.01 4.56 2k5hA15 VAL 88 H 0.05 0.19 0.11 -0.55 8.24 8.04 2k5hA15 VAL 88 HA 0.14 0.18 0.71 -0.75 4.13 4.42 2k5hA15 VAL 88 HB 0.05 0.00 0.10 -0.04 2.12 2.23 2k5hA15 VAL 88 HG13 0.04 -0.00 -0.07 -0.04 0.97 0.90 2k5hA15 VAL 88 HG23 0.04 0.01 0.10 -0.04 0.95 1.06 2k5hA15 LYS 89 H 0.07 -0.02 -0.31 -0.55 8.42 7.61 2k5hA15 LYS 89 HA 0.14 0.30 0.87 -0.75 4.32 4.87 2k5hA15 LYS 89 HB2 0.05 -0.04 -0.15 -0.04 1.87 1.69 2k5hA15 LYS 89 HB3 0.06 0.02 -0.17 -0.04 1.79 1.66 2k5hA15 LYS 89 HG2 0.06 0.07 -0.23 -0.04 1.46 1.33 2k5hA15 LYS 89 HG3 0.05 -0.10 -0.21 -0.04 1.46 1.16 2k5hA15 LYS 89 HD2 0.04 0.00 -0.15 -0.04 1.69 1.54 2k5hA15 LYS 89 HD3 0.03 0.02 -0.08 -0.04 1.68 1.61 2k5hA15 LYS 89 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.89 2k5hA15 LYS 89 HE3 0.03 -0.02 -0.13 -0.04 2.99 2.83 2k5hA15 LEU 90 H 0.08 0.64 0.33 -0.55 8.37 8.87 2k5hA15 LEU 90 HA -0.01 0.10 1.00 -0.75 4.35 4.68 2k5hA15 LEU 90 HB2 0.01 -0.03 0.03 -0.04 1.64 1.61 2k5hA15 LEU 90 HB3 -0.06 0.03 -0.03 -0.04 1.64 1.55 2k5hA15 LEU 90 HG 0.09 0.11 -0.06 -0.04 1.64 1.74 2k5hA15 LEU 90 HD13 -0.26 -0.00 -0.15 -0.04 0.93 0.48 2k5hA15 LEU 90 HD23 -0.20 0.02 -0.22 -0.04 0.89 0.45 2k5hA15 VAL 91 H -0.02 0.77 0.32 -0.55 8.24 8.77 2k5hA15 VAL 91 HA 0.00 0.24 0.97 -0.75 4.13 4.59 2k5hA15 VAL 91 HB -0.01 -0.14 0.19 -0.04 2.12 2.11 2k5hA15 VAL 91 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 2k5hA15 VAL 91 HG23 -0.00 -0.00 -0.21 -0.04 0.95 0.69 2k5hA15 VAL 92 H 0.00 0.58 0.23 -0.55 8.24 8.51 2k5hA15 VAL 92 HA -0.01 0.19 1.07 -0.75 4.13 4.61 2k5hA15 VAL 92 HB -0.01 -0.01 -0.22 -0.04 2.12 1.85 2k5hA15 VAL 92 HG13 -0.01 -0.02 -0.38 -0.04 0.97 0.52 2k5hA15 VAL 92 HG23 0.01 0.00 -0.27 -0.04 0.95 0.65 2k5hA15 GLU 93 H -0.01 0.56 0.30 -0.55 8.60 8.90 2k5hA15 GLU 93 HA -0.00 0.09 0.74 -0.75 4.29 4.36 2k5hA15 GLU 93 HB2 -0.01 0.05 0.01 -0.04 2.09 2.10 2k5hA15 GLU 93 HB3 -0.00 0.00 0.09 -0.04 1.99 2.04 2k5hA15 GLU 93 HG2 -0.00 -0.03 0.00 -0.04 2.34 2.27 2k5hA15 GLU 93 HG3 -0.00 -0.04 -0.49 -0.04 2.34 1.76 2k5hA15 LYS 94 H 0.00 0.08 0.11 -0.55 8.42 8.05 2k5hA15 LYS 94 HA 0.00 0.09 0.44 -0.75 4.32 4.10 2k5hA15 LYS 94 HB2 0.00 -0.07 0.07 -0.04 1.87 1.83 2k5hA15 LYS 94 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 2k5hA15 LYS 94 HG2 0.00 0.25 0.07 -0.04 1.46 1.74 2k5hA15 LYS 94 HG3 0.00 -0.07 0.10 -0.04 1.46 1.45 2k5hA15 LYS 94 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 2k5hA15 LYS 94 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 2k5hA15 LYS 94 HE2 0.00 -0.05 -0.00 -0.04 2.99 2.90 2k5hA15 LYS 94 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.86 2k5hA15 LEU 95 H -0.00 0.51 0.39 -0.55 8.37 8.72 2k5hA15 LEU 95 HA -0.00 -0.01 0.53 -0.75 4.35 4.12 2k5hA15 LEU 95 HB2 -0.00 0.05 0.20 -0.04 1.64 1.85 2k5hA15 LEU 95 HB3 -0.00 0.09 -0.02 -0.04 1.64 1.67 2k5hA15 LEU 95 HG -0.00 -0.02 0.03 -0.04 1.64 1.60 2k5hA15 LEU 95 HD13 -0.00 -0.01 -0.28 -0.04 0.93 0.59 2k5hA15 LEU 95 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 2k5hA15 GLU 96 H -0.00 0.05 0.13 -0.55 8.60 8.23 2k5hA15 GLU 96 HA -0.00 0.05 0.26 -0.75 4.29 3.85 2k5hA15 GLU 96 HB2 -0.00 0.01 0.10 -0.04 2.09 2.15 2k5hA15 GLU 96 HB3 -0.00 0.00 0.11 -0.04 1.99 2.06 2k5hA15 GLU 96 HG2 -0.00 -0.09 0.02 -0.04 2.34 2.23 2k5hA15 GLU 96 HG3 -0.00 0.11 -0.34 -0.04 2.34 2.06 2k5hA15 GLU 97 H -0.00 0.09 0.17 -0.55 8.60 8.31 2k5hA15 GLU 97 HA -0.00 0.11 0.64 -0.75 4.29 4.28 2k5hA15 GLU 97 HB2 -0.00 -0.05 0.24 -0.04 2.09 2.24 2k5hA15 GLU 97 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.02 2k5hA15 GLU 97 HG2 0.00 0.08 0.09 -0.04 2.34 2.47 2k5hA15 GLU 97 HG3 0.00 0.02 0.09 -0.04 2.34 2.42 2k5hA15 GLN 98 H -0.00 0.18 0.16 -0.55 8.47 8.27 2k5hA15 GLN 98 HA -0.00 0.11 0.17 -0.75 4.36 3.88 2k5hA15 GLN 98 HB2 -0.00 -0.00 0.05 -0.04 2.15 2.15 2k5hA15 GLN 98 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 2k5hA15 GLN 98 HG2 -0.00 0.05 0.01 -0.04 2.40 2.42 2k5hA15 GLN 98 HG3 0.00 -0.00 0.11 -0.04 2.39 2.46 2k5hA15 GLN 98 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 2k5hA15 GLN 98 HE22 0.00 -0.00 0.01 -0.04 7.69 7.65 2k5hA15 LYS 99 H -0.00 -0.01 -0.58 -0.55 8.42 7.28 2k5hA15 LYS 99 HA -0.00 0.13 0.34 -0.75 4.32 4.04 2k5hA15 LYS 99 HB2 -0.00 0.12 -0.24 -0.04 1.87 1.71 2k5hA15 LYS 99 HB3 -0.00 0.00 -0.06 -0.04 1.79 1.69 2k5hA15 LYS 99 HG2 -0.00 -0.07 0.12 -0.04 1.46 1.47 2k5hA15 LYS 99 HG3 -0.00 0.04 0.09 -0.04 1.46 1.55 2k5hA15 LYS 99 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 2k5hA15 LYS 99 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 2k5hA15 LYS 99 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.93 2k5hA15 LYS 99 HE3 -0.00 0.02 0.01 -0.04 2.99 2.99 2k5hA15 GLY 100 H -0.00 0.27 -0.13 -0.55 8.43 8.02 2k5hA15 GLY 100 HA2 -0.00 0.02 0.34 -0.51 4.01 3.86 2k5hA15 GLY 100 HA3 -0.00 0.01 0.41 -0.51 4.01 3.92 2k5hA15 SER 101 H -0.00 0.11 0.19 -0.55 8.46 8.22 2k5hA15 SER 101 HA 0.00 0.18 0.50 -0.75 4.49 4.42 2k5hA15 SER 101 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 2k5hA15 SER 101 HB3 0.00 0.02 0.07 -0.04 3.93 3.98