============================================================================= 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 20.644 -29.004 -2.710 -99.200 -91.000 HIS 6 0.900 22.442 -24.332 -7.245 -99.200 -91.000 HIS 7 0.900 16.750 -21.327 -9.019 -99.200 -91.000 HIS 8 0.900 11.464 -23.711 -4.392 -99.200 -91.000 HIS 9 0.900 11.364 -21.340 1.296 -99.200 -91.000 HIS 10 0.900 15.566 -27.173 2.092 -99.200 -91.000 TYR 18 0.840 12.788 -21.886 11.562 -99.200 -91.000 PHE 19 1.000 17.751 -18.185 7.348 -99.200 -91.000 HIS 22 0.900 12.279 -11.834 2.096 -99.200 -91.000 TRP 66 1.040 -2.055 -4.247 -6.696 -99.200 -91.000 TRP6 66 1.020 -1.435 -2.948 -4.831 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5hA12 MET 1 HA 0.01 -0.01 0.20 -0.75 4.52 3.96 2k5hA12 MET 1 HB2 0.00 0.01 0.04 -0.04 2.15 2.16 2k5hA12 MET 1 HB3 0.01 -0.05 0.03 -0.04 2.03 1.98 2k5hA12 MET 1 HG2 0.00 0.00 -0.03 -0.04 2.63 2.56 2k5hA12 MET 1 HG3 0.01 0.01 -0.22 -0.04 2.56 2.31 2k5hA12 MET 1 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.03 2k5hA12 GLY 2 H 0.02 0.17 0.02 -0.55 8.43 8.10 2k5hA12 GLY 2 HA2 0.06 0.12 0.74 -0.51 4.01 4.42 2k5hA12 GLY 2 HA3 0.05 -0.03 0.41 -0.51 4.01 3.94 2k5hA12 SER 3 H 0.08 0.38 -0.17 -0.55 8.46 8.20 2k5hA12 SER 3 HA -0.02 0.06 0.43 -0.75 4.49 4.20 2k5hA12 SER 3 HB2 -0.06 -0.01 0.12 -0.04 3.95 3.96 2k5hA12 SER 3 HB3 0.01 -0.02 -0.00 -0.04 3.93 3.87 2k5hA12 SER 4 H -0.06 0.59 0.08 -0.55 8.46 8.51 2k5hA12 SER 4 HA -0.07 0.18 0.53 -0.75 4.49 4.38 2k5hA12 SER 4 HB2 0.00 -0.13 0.18 -0.04 3.95 3.97 2k5hA12 SER 4 HB3 0.06 0.29 0.02 -0.04 3.93 4.26 2k5hA12 HIS 5 H -0.17 0.40 0.38 -0.55 8.41 8.48 2k5hA12 HIS 5 HA -0.13 0.16 0.68 -0.75 4.63 4.59 2k5hA12 HIS 5 HB2 -0.47 0.05 -0.03 -0.04 3.26 2.77 2k5hA12 HIS 5 HB3 -0.35 -0.03 0.12 -0.04 3.20 2.90 2k5hA12 HIS 5 HD2 -0.11 -0.02 0.04 -0.04 6.97 6.84 2k5hA12 HIS 5 HE1 -0.10 -0.02 -0.06 -0.04 7.75 7.52 2k5hA12 HIS 6 H -0.11 0.09 0.12 -0.55 8.41 7.96 2k5hA12 HIS 6 HA 0.06 0.19 0.85 -0.75 4.63 4.99 2k5hA12 HIS 6 HB2 0.01 -0.15 0.21 -0.04 3.26 3.29 2k5hA12 HIS 6 HB3 0.09 0.00 0.06 -0.04 3.20 3.30 2k5hA12 HIS 6 HD2 0.05 0.04 -0.01 -0.04 6.97 7.00 2k5hA12 HIS 6 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 2k5hA12 HIS 7 H -0.06 0.13 0.21 -0.55 8.41 8.14 2k5hA12 HIS 7 HA 0.09 0.19 0.90 -0.75 4.63 5.06 2k5hA12 HIS 7 HB2 0.08 -0.04 0.09 -0.04 3.26 3.35 2k5hA12 HIS 7 HB3 0.08 0.02 0.02 -0.04 3.20 3.27 2k5hA12 HIS 7 HD2 0.09 -0.00 -0.23 -0.04 6.97 6.77 2k5hA12 HIS 7 HE1 0.05 0.02 0.01 -0.04 7.75 7.79 2k5hA12 HIS 8 H 0.22 0.07 0.06 -0.55 8.41 8.22 2k5hA12 HIS 8 HA 0.11 -0.03 0.38 -0.75 4.63 4.34 2k5hA12 HIS 8 HB2 0.15 -0.04 -0.08 -0.04 3.26 3.25 2k5hA12 HIS 8 HB3 -0.02 0.23 0.29 -0.04 3.20 3.66 2k5hA12 HIS 8 HD2 0.02 -0.02 0.03 -0.04 6.97 6.96 2k5hA12 HIS 8 HE1 -0.09 -0.10 -0.10 -0.04 7.75 7.42 2k5hA12 HIS 9 H -0.22 0.10 0.09 -0.55 8.41 7.84 2k5hA12 HIS 9 HA -0.14 0.20 0.79 -0.75 4.63 4.73 2k5hA12 HIS 9 HB2 -0.26 0.07 0.02 -0.04 3.26 3.05 2k5hA12 HIS 9 HB3 -0.14 -0.02 0.00 -0.04 3.20 2.99 2k5hA12 HIS 9 HD2 -0.22 -0.08 0.09 -0.04 6.97 6.71 2k5hA12 HIS 9 HE1 -0.12 0.00 -0.03 -0.04 7.75 7.57 2k5hA12 HIS 10 H -0.06 0.18 0.12 -0.55 8.41 8.10 2k5hA12 HIS 10 HA -0.10 -0.01 0.42 -0.75 4.63 4.19 2k5hA12 HIS 10 HB2 -0.08 0.02 0.03 -0.04 3.26 3.19 2k5hA12 HIS 10 HB3 -0.12 0.07 0.14 -0.04 3.20 3.24 2k5hA12 HIS 10 HD2 -0.06 0.08 -0.18 -0.04 6.97 6.77 2k5hA12 HIS 10 HE1 -0.09 -0.00 0.00 -0.04 7.75 7.61 2k5hA12 SER 11 H -0.01 0.05 0.14 -0.55 8.46 8.10 2k5hA12 SER 11 HA -0.17 0.03 0.34 -0.75 4.49 3.93 2k5hA12 SER 11 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.00 2k5hA12 SER 11 HB3 -0.03 0.06 0.02 -0.04 3.93 3.94 2k5hA12 SER 12 H -0.06 0.14 0.23 -0.55 8.46 8.22 2k5hA12 SER 12 HA 0.02 0.17 0.86 -0.75 4.49 4.79 2k5hA12 SER 12 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.93 2k5hA12 SER 12 HB3 0.02 -0.04 0.03 -0.04 3.93 3.91 2k5hA12 GLY 13 H 0.04 0.16 0.07 -0.55 8.43 8.16 2k5hA12 GLY 13 HA2 0.02 0.18 0.58 -0.51 4.01 4.28 2k5hA12 GLY 13 HA3 0.03 0.01 0.38 -0.51 4.01 3.92 2k5hA12 ARG 14 H 0.05 0.49 -0.38 -0.55 8.46 8.07 2k5hA12 ARG 14 HA 0.06 0.15 0.88 -0.75 4.34 4.68 2k5hA12 ARG 14 HB2 0.14 -0.00 -0.11 -0.04 1.90 1.89 2k5hA12 ARG 14 HB3 0.20 0.03 -0.00 -0.04 1.80 1.98 2k5hA12 ARG 14 HG2 0.15 -0.11 -0.42 -0.04 1.67 1.25 2k5hA12 ARG 14 HG3 0.48 -0.01 -0.08 -0.04 1.67 2.03 2k5hA12 ARG 14 HD2 0.06 -0.05 0.05 -0.04 3.22 3.24 2k5hA12 ARG 14 HD3 0.06 0.25 0.14 -0.04 3.22 3.62 2k5hA12 GLU 15 H 0.06 0.10 0.13 -0.55 8.60 8.34 2k5hA12 GLU 15 HA 0.03 0.14 0.49 -0.75 4.29 4.20 2k5hA12 GLU 15 HB2 0.03 -0.08 0.18 -0.04 2.09 2.19 2k5hA12 GLU 15 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 2k5hA12 GLU 15 HG2 0.02 0.01 0.02 -0.04 2.34 2.35 2k5hA12 GLU 15 HG3 0.02 0.04 -0.01 -0.04 2.34 2.35 2k5hA12 ASN 16 H 0.07 0.04 0.09 -0.55 8.53 8.18 2k5hA12 ASN 16 HA 0.03 0.23 0.84 -0.75 4.76 5.11 2k5hA12 ASN 16 HB2 0.03 0.00 -0.02 -0.04 2.88 2.86 2k5hA12 ASN 16 HB3 0.07 -0.02 -0.04 -0.04 2.79 2.76 2k5hA12 ASN 16 HD21 0.04 -0.03 -0.11 -0.04 7.03 6.89 2k5hA12 ASN 16 HD22 0.01 0.03 -0.06 -0.04 7.74 7.68 2k5hA12 LEU 17 H 0.01 0.18 0.08 -0.55 8.37 8.09 2k5hA12 LEU 17 HA -0.10 0.09 0.59 -0.75 4.35 4.18 2k5hA12 LEU 17 HB2 -0.04 -0.00 0.17 -0.04 1.64 1.72 2k5hA12 LEU 17 HB3 -0.10 0.10 0.04 -0.04 1.64 1.64 2k5hA12 LEU 17 HG -0.02 0.02 0.02 -0.04 1.64 1.62 2k5hA12 LEU 17 HD13 -0.05 0.01 0.02 -0.04 0.93 0.87 2k5hA12 LEU 17 HD23 -0.06 0.02 -0.07 -0.04 0.89 0.74 2k5hA12 TYR 18 H -0.22 0.27 0.16 -0.55 8.29 7.95 2k5hA12 TYR 18 HA 0.02 0.14 0.54 -0.75 4.56 4.51 2k5hA12 TYR 18 HB2 0.04 0.01 0.14 -0.04 3.06 3.21 2k5hA12 TYR 18 HB3 0.02 0.01 0.03 -0.04 2.98 3.00 2k5hA12 TYR 18 HD2 0.05 0.07 -0.03 -0.04 7.15 7.20 2k5hA12 TYR 18 HE2 -0.00 -0.00 -0.04 -0.04 6.85 6.76 2k5hA12 PHE 19 H -0.16 0.06 -0.54 -0.55 8.34 7.14 2k5hA12 PHE 19 HA -0.07 0.17 0.76 -0.75 4.62 4.72 2k5hA12 PHE 19 HB2 -0.25 0.04 -0.20 -0.04 3.15 2.71 2k5hA12 PHE 19 HB3 -0.33 -0.03 0.02 -0.04 3.06 2.67 2k5hA12 PHE 19 HD2 -0.07 -0.01 -0.13 -0.04 7.28 7.02 2k5hA12 PHE 19 HE2 -0.02 -0.00 -0.09 -0.04 7.38 7.22 2k5hA12 PHE 19 HZ -0.01 0.01 -0.08 -0.04 7.32 7.20 2k5hA12 GLN 20 H -0.46 0.22 -0.01 -0.55 8.47 7.68 2k5hA12 GLN 20 HA -0.13 0.14 0.76 -0.75 4.36 4.39 2k5hA12 GLN 20 HB2 -0.19 0.04 0.00 -0.04 2.15 1.97 2k5hA12 GLN 20 HB3 -0.24 0.02 0.19 -0.04 2.02 1.95 2k5hA12 GLN 20 HG2 -0.20 -0.08 -0.16 -0.04 2.40 1.91 2k5hA12 GLN 20 HG3 -0.37 0.02 -0.02 -0.04 2.39 1.98 2k5hA12 GLN 20 HE21 -0.15 -0.01 0.01 -0.04 6.97 6.77 2k5hA12 GLN 20 HE22 -0.15 0.02 0.00 -0.04 7.69 7.53 2k5hA12 GLY 21 H -0.02 0.27 -0.02 -0.55 8.43 8.11 2k5hA12 GLY 21 HA2 -0.12 0.20 0.72 -0.51 4.01 4.31 2k5hA12 GLY 21 HA3 0.06 0.03 0.31 -0.51 4.01 3.90 2k5hA12 HIS 22 H 0.05 0.40 -0.31 -0.55 8.41 8.01 2k5hA12 HIS 22 HA -0.04 0.12 0.92 -0.75 4.63 4.87 2k5hA12 HIS 22 HB2 -0.08 0.06 0.03 -0.04 3.26 3.24 2k5hA12 HIS 22 HB3 -0.05 -0.02 -0.06 -0.04 3.20 3.03 2k5hA12 HIS 22 HD2 -0.11 -0.18 -0.43 -0.04 6.97 6.20 2k5hA12 HIS 22 HE1 -0.05 -0.00 -0.03 -0.04 7.75 7.62 2k5hA12 MET 23 H -0.02 0.17 0.06 -0.55 8.47 8.13 2k5hA12 MET 23 HA 0.01 0.16 0.45 -0.75 4.52 4.39 2k5hA12 MET 23 HB2 0.01 0.02 0.02 -0.04 2.15 2.16 2k5hA12 MET 23 HB3 0.01 0.07 0.05 -0.04 2.03 2.13 2k5hA12 MET 23 HG2 0.01 0.08 0.04 -0.04 2.63 2.72 2k5hA12 MET 23 HG3 -0.02 -0.03 0.14 -0.04 2.56 2.61 2k5hA12 MET 23 HE3 -0.01 0.03 -0.01 -0.04 2.10 2.07 2k5hA12 ALA 24 H 0.01 0.02 -0.07 -0.55 8.40 7.82 2k5hA12 ALA 24 HA 0.02 -0.01 0.19 -0.75 4.34 3.78 2k5hA12 ALA 24 HB3 0.03 0.05 -0.08 -0.04 1.41 1.38 2k5hA12 ALA 25 H 0.01 -0.04 -0.41 -0.55 8.40 7.42 2k5hA12 ALA 25 HA 0.01 0.17 0.53 -0.75 4.34 4.29 2k5hA12 ALA 25 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 2k5hA12 ARG 26 H 0.01 0.53 0.24 -0.55 8.46 8.69 2k5hA12 ARG 26 HA 0.01 0.03 0.40 -0.75 4.34 4.02 2k5hA12 ARG 26 HB2 0.01 0.05 -0.34 -0.04 1.90 1.58 2k5hA12 ARG 26 HB3 0.01 0.01 -0.18 -0.04 1.80 1.60 2k5hA12 ARG 26 HG2 0.01 0.08 0.07 -0.04 1.67 1.78 2k5hA12 ARG 26 HG3 0.01 0.00 0.11 -0.04 1.67 1.74 2k5hA12 ARG 26 HD2 0.01 -0.00 -0.07 -0.04 3.22 3.12 2k5hA12 ARG 26 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 2k5hA12 ILE 27 H 0.01 0.09 0.10 -0.55 8.25 7.89 2k5hA12 ILE 27 HA 0.01 0.13 0.68 -0.75 4.18 4.24 2k5hA12 ILE 27 HB 0.01 0.06 0.10 -0.04 1.89 2.02 2k5hA12 ILE 27 HG12 0.00 0.02 0.00 -0.04 1.49 1.47 2k5hA12 ILE 27 HG13 0.01 -0.09 0.09 -0.04 1.21 1.17 2k5hA12 ILE 27 HG23 0.00 0.00 0.02 -0.04 0.93 0.92 2k5hA12 ILE 27 HD13 0.01 0.01 -0.29 -0.04 0.88 0.57 2k5hA12 THR 28 H 0.01 0.11 0.16 -0.55 8.28 8.01 2k5hA12 THR 28 HA 0.01 0.02 0.56 -0.75 4.39 4.23 2k5hA12 THR 28 HB 0.01 0.02 0.16 -0.04 4.32 4.46 2k5hA12 THR 28 HG23 0.01 0.04 -0.03 -0.04 1.22 1.21 2k5hA12 GLY 29 H 0.01 0.04 0.12 -0.55 8.43 8.05 2k5hA12 GLY 29 HA2 0.01 0.15 0.48 -0.51 4.01 4.14 2k5hA12 GLY 29 HA3 0.02 -0.06 0.35 -0.51 4.01 3.80 2k5hA12 GLU 30 H 0.01 0.12 0.05 -0.55 8.60 8.24 2k5hA12 GLU 30 HA 0.01 0.28 0.81 -0.75 4.29 4.64 2k5hA12 GLU 30 HB2 0.01 -0.02 0.22 -0.04 2.09 2.25 2k5hA12 GLU 30 HB3 0.00 0.00 0.08 -0.04 1.99 2.04 2k5hA12 GLU 30 HG2 0.01 -0.06 -0.13 -0.04 2.34 2.12 2k5hA12 GLU 30 HG3 0.00 0.01 0.00 -0.04 2.34 2.32 2k5hA12 PRO 31 HA 0.02 0.13 0.53 -0.51 4.44 4.60 2k5hA12 PRO 31 HB2 0.02 0.04 0.10 -0.04 2.28 2.40 2k5hA12 PRO 31 HB3 0.03 -0.02 -0.06 -0.04 2.02 1.92 2k5hA12 PRO 31 HG2 0.01 0.06 0.01 -0.04 2.03 2.07 2k5hA12 PRO 31 HG3 0.02 -0.01 -0.09 -0.04 2.03 1.90 2k5hA12 PRO 31 HD2 0.01 0.11 0.00 -0.04 3.68 3.76 2k5hA12 PRO 31 HD3 0.01 0.52 -0.23 -0.04 3.65 3.91 2k5hA12 SER 32 H 0.01 0.35 -0.20 -0.55 8.46 8.07 2k5hA12 SER 32 HA 0.00 0.17 0.66 -0.75 4.49 4.57 2k5hA12 SER 32 HB2 -0.00 0.01 0.01 -0.04 3.95 3.93 2k5hA12 SER 32 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96 2k5hA12 LYS 33 H -0.00 0.07 -0.09 -0.55 8.42 7.84 2k5hA12 LYS 33 HA -0.01 0.22 0.85 -0.75 4.32 4.62 2k5hA12 LYS 33 HB2 -0.02 0.00 -0.00 -0.04 1.87 1.81 2k5hA12 LYS 33 HB3 -0.03 -0.01 0.21 -0.04 1.79 1.92 2k5hA12 LYS 33 HG2 -0.06 -0.01 -0.08 -0.04 1.46 1.27 2k5hA12 LYS 33 HG3 -0.04 0.04 -0.01 -0.04 1.46 1.41 2k5hA12 LYS 33 HD2 -0.05 -0.00 0.01 -0.04 1.69 1.61 2k5hA12 LYS 33 HD3 -0.07 -0.00 0.04 -0.04 1.68 1.60 2k5hA12 LYS 33 HE2 -0.12 -0.01 -0.01 -0.04 2.99 2.81 2k5hA12 LYS 33 HE3 -0.07 0.01 -0.02 -0.04 2.99 2.87 2k5hA12 LYS 34 H 0.00 0.27 -0.18 -0.55 8.42 7.96 2k5hA12 LYS 34 HA 0.04 0.11 0.70 -0.75 4.32 4.42 2k5hA12 LYS 34 HB2 0.02 0.06 -0.09 -0.04 1.87 1.83 2k5hA12 LYS 34 HB3 0.02 0.02 0.09 -0.04 1.79 1.87 2k5hA12 LYS 34 HG2 0.04 -0.02 -0.29 -0.04 1.46 1.15 2k5hA12 LYS 34 HG3 0.05 0.00 -0.07 -0.04 1.46 1.40 2k5hA12 LYS 34 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 2k5hA12 LYS 34 HD3 0.02 0.00 -0.04 -0.04 1.68 1.63 2k5hA12 LYS 34 HE2 0.03 -0.03 -0.08 -0.04 2.99 2.88 2k5hA12 LYS 34 HE3 0.03 0.00 -0.06 -0.04 2.99 2.92 2k5hA12 ALA 35 H 0.08 0.31 0.16 -0.55 8.40 8.40 2k5hA12 ALA 35 HA 0.06 0.09 0.53 -0.75 4.34 4.27 2k5hA12 ALA 35 HB3 -0.02 0.03 -0.09 -0.04 1.41 1.28 2k5hA12 VAL 36 H 0.13 0.29 0.12 -0.55 8.24 8.23 2k5hA12 VAL 36 HA 0.59 0.14 0.79 -0.75 4.13 4.90 2k5hA12 VAL 36 HB 0.15 0.11 -0.12 -0.04 2.12 2.22 2k5hA12 VAL 36 HG13 0.06 0.02 -0.04 -0.04 0.97 0.97 2k5hA12 VAL 36 HG23 -0.02 -0.04 -0.02 -0.04 0.95 0.82 2k5hA12 SER 37 H 0.29 0.15 0.11 -0.55 8.46 8.47 2k5hA12 SER 37 HA 0.13 0.27 0.74 -0.75 4.49 4.88 2k5hA12 SER 37 HB2 0.22 -0.05 -0.03 -0.04 3.95 4.05 2k5hA12 SER 37 HB3 0.15 0.05 0.08 -0.04 3.93 4.16 2k5hA12 ASP 38 H -0.01 0.03 -0.06 -0.55 8.40 7.81 2k5hA12 ASP 38 HA -0.06 0.05 0.35 -0.75 4.63 4.22 2k5hA12 ASP 38 HB2 0.01 0.20 -0.20 -0.04 2.71 2.68 2k5hA12 ASP 38 HB3 -0.01 0.05 0.01 -0.04 2.70 2.71 2k5hA12 ARG 39 H 0.01 0.78 -0.44 -0.55 8.46 8.27 2k5hA12 ARG 39 HA -0.01 0.16 0.34 -0.75 4.34 4.07 2k5hA12 ARG 39 HB2 0.01 0.03 0.14 -0.04 1.90 2.04 2k5hA12 ARG 39 HB3 0.02 0.06 0.13 -0.04 1.80 1.97 2k5hA12 ARG 39 HG2 0.05 -0.01 -0.07 -0.04 1.67 1.60 2k5hA12 ARG 39 HG3 0.03 -0.02 -0.24 -0.04 1.67 1.40 2k5hA12 ARG 39 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 2k5hA12 ARG 39 HD3 0.03 0.04 0.03 -0.04 3.22 3.27 2k5hA12 LEU 40 H -0.08 -0.08 -1.12 -0.55 8.37 6.54 2k5hA12 LEU 40 HA -0.06 0.19 0.67 -0.75 4.35 4.40 2k5hA12 LEU 40 HB2 -0.27 0.02 -0.03 -0.04 1.64 1.32 2k5hA12 LEU 40 HB3 -0.13 -0.03 -0.13 -0.04 1.64 1.31 2k5hA12 LEU 40 HG -0.34 0.12 -0.35 -0.04 1.64 1.04 2k5hA12 LEU 40 HD13 -1.22 0.01 -0.13 -0.04 0.93 -0.45 2k5hA12 LEU 40 HD23 -0.33 -0.02 -0.11 -0.04 0.89 0.38 2k5hA12 ILE 41 H -0.09 0.43 -0.10 -0.55 8.25 7.94 2k5hA12 ILE 41 HA -0.10 0.08 0.43 -0.75 4.18 3.83 2k5hA12 ILE 41 HB -0.05 0.04 0.18 -0.04 1.89 2.01 2k5hA12 ILE 41 HG12 -0.10 0.13 0.17 -0.04 1.49 1.64 2k5hA12 ILE 41 HG13 -0.07 -0.02 0.05 -0.04 1.21 1.13 2k5hA12 ILE 41 HG23 -0.05 0.02 -0.07 -0.04 0.93 0.80 2k5hA12 ILE 41 HD13 -0.14 -0.02 -0.19 -0.04 0.88 0.49 2k5hA12 GLY 42 H -0.06 0.82 0.46 -0.55 8.43 9.11 2k5hA12 GLY 42 HA2 -0.02 -0.03 0.33 -0.51 4.01 3.77 2k5hA12 GLY 42 HA3 -0.02 0.10 0.70 -0.51 4.01 4.28 2k5hA12 ARG 43 H -0.05 0.40 -0.01 -0.55 8.46 8.24 2k5hA12 ARG 43 HA -0.01 0.18 0.88 -0.75 4.34 4.64 2k5hA12 ARG 43 HB2 -0.04 0.07 0.05 -0.04 1.90 1.93 2k5hA12 ARG 43 HB3 -0.01 -0.08 0.16 -0.04 1.80 1.83 2k5hA12 ARG 43 HG2 -0.03 0.02 -0.50 -0.04 1.67 1.12 2k5hA12 ARG 43 HG3 -0.01 0.11 0.05 -0.04 1.67 1.78 2k5hA12 ARG 43 HD2 -0.00 -0.09 0.04 -0.04 3.22 3.13 2k5hA12 ARG 43 HD3 -0.01 0.13 -0.10 -0.04 3.22 3.20 2k5hA12 LYS 44 H -0.00 0.12 0.20 -0.55 8.42 8.18 2k5hA12 LYS 44 HA -0.00 0.23 0.78 -0.75 4.32 4.57 2k5hA12 LYS 44 HB2 0.01 -0.03 0.16 -0.04 1.87 1.97 2k5hA12 LYS 44 HB3 0.01 0.02 0.01 -0.04 1.79 1.79 2k5hA12 LYS 44 HG2 0.00 0.02 -0.05 -0.04 1.46 1.40 2k5hA12 LYS 44 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.40 2k5hA12 LYS 44 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 2k5hA12 LYS 44 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 2k5hA12 LYS 44 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.89 2k5hA12 LYS 44 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2k5hA12 GLY 45 H 0.01 0.86 0.41 -0.55 8.43 9.16 2k5hA12 GLY 45 HA2 0.04 0.28 0.72 -0.51 4.01 4.54 2k5hA12 GLY 45 HA3 0.03 -0.05 0.16 -0.51 4.01 3.64 2k5hA12 VAL 46 H 0.05 0.45 0.23 -0.55 8.24 8.41 2k5hA12 VAL 46 HA 0.02 0.29 1.01 -0.75 4.13 4.71 2k5hA12 VAL 46 HB 0.02 -0.01 0.06 -0.04 2.12 2.16 2k5hA12 VAL 46 HG13 0.03 0.02 0.04 -0.04 0.97 1.02 2k5hA12 VAL 46 HG23 0.02 0.06 -0.09 -0.04 0.95 0.89 2k5hA12 VAL 47 H 0.02 0.73 0.21 -0.55 8.24 8.66 2k5hA12 VAL 47 HA 0.03 0.11 0.66 -0.75 4.13 4.17 2k5hA12 VAL 47 HB 0.02 -0.20 0.25 -0.04 2.12 2.15 2k5hA12 VAL 47 HG13 0.02 -0.00 -0.34 -0.04 0.97 0.61 2k5hA12 VAL 47 HG23 0.02 0.02 -0.19 -0.04 0.95 0.76 2k5hA12 MET 48 H 0.03 0.71 0.52 -0.55 8.47 9.19 2k5hA12 MET 48 HA 0.02 0.11 0.78 -0.75 4.52 4.68 2k5hA12 MET 48 HB2 0.02 0.03 -0.00 -0.04 2.15 2.16 2k5hA12 MET 48 HB3 0.01 -0.01 0.02 -0.04 2.03 2.01 2k5hA12 MET 48 HG2 0.02 0.02 -0.08 -0.04 2.63 2.54 2k5hA12 MET 48 HG3 0.03 0.01 -0.08 -0.04 2.56 2.48 2k5hA12 MET 48 HE3 0.00 0.00 -0.05 -0.04 2.10 2.01 2k5hA12 GLU 49 H 0.02 0.48 0.31 -0.55 8.60 8.88 2k5hA12 GLU 49 HA 0.01 0.19 0.91 -0.75 4.29 4.65 2k5hA12 GLU 49 HB2 0.01 0.06 -0.05 -0.04 2.09 2.06 2k5hA12 GLU 49 HB3 0.02 -0.24 0.16 -0.04 1.99 1.89 2k5hA12 GLU 49 HG2 0.01 0.04 -0.00 -0.04 2.34 2.34 2k5hA12 GLU 49 HG3 0.01 0.16 -0.09 -0.04 2.34 2.38 2k5hA12 ALA 50 H 0.01 0.14 0.10 -0.55 8.40 8.11 2k5hA12 ALA 50 HA 0.01 0.07 0.27 -0.75 4.34 3.94 2k5hA12 ALA 50 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 2k5hA12 ILE 51 H 0.01 0.54 0.32 -0.55 8.25 8.57 2k5hA12 ILE 51 HA 0.01 0.12 0.84 -0.75 4.18 4.40 2k5hA12 ILE 51 HB 0.01 -0.07 0.22 -0.04 1.89 2.01 2k5hA12 ILE 51 HG12 0.02 -0.07 -0.02 -0.04 1.49 1.38 2k5hA12 ILE 51 HG13 0.02 0.12 0.02 -0.04 1.21 1.33 2k5hA12 ILE 51 HG23 0.01 0.03 -0.13 -0.04 0.93 0.79 2k5hA12 ILE 51 HD13 0.02 -0.02 -0.24 -0.04 0.88 0.60 2k5hA12 SER 52 H 0.01 0.58 0.32 -0.55 8.46 8.82 2k5hA12 SER 52 HA 0.00 0.18 0.80 -0.75 4.49 4.72 2k5hA12 SER 52 HB2 0.00 -0.04 0.10 -0.04 3.95 3.97 2k5hA12 SER 52 HB3 0.00 0.05 -0.19 -0.04 3.93 3.76 2k5hA12 PRO 53 HA -0.00 0.10 0.52 -0.51 4.44 4.55 2k5hA12 PRO 53 HB2 -0.01 0.04 0.09 -0.04 2.28 2.36 2k5hA12 PRO 53 HB3 -0.01 0.14 0.09 -0.04 2.02 2.20 2k5hA12 PRO 53 HG2 -0.00 0.03 -0.02 -0.04 2.03 2.00 2k5hA12 PRO 53 HG3 -0.01 0.10 0.04 -0.04 2.03 2.12 2k5hA12 PRO 53 HD2 -0.00 0.08 0.14 -0.04 3.68 3.85 2k5hA12 PRO 53 HD3 -0.00 0.14 0.02 -0.04 3.65 3.76 2k5hA12 GLN 54 H 0.00 -0.05 -0.47 -0.55 8.47 7.41 2k5hA12 GLN 54 HA 0.00 0.20 0.80 -0.75 4.36 4.60 2k5hA12 GLN 54 HB2 0.00 -0.04 0.04 -0.04 2.15 2.11 2k5hA12 GLN 54 HB3 0.00 0.03 -0.01 -0.04 2.02 2.00 2k5hA12 GLN 54 HG2 0.00 0.05 -0.02 -0.04 2.40 2.39 2k5hA12 GLN 54 HG3 -0.00 -0.07 -0.12 -0.04 2.39 2.16 2k5hA12 GLN 54 HE21 0.00 0.02 -0.01 -0.04 6.97 6.93 2k5hA12 GLN 54 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 2k5hA12 ASN 55 H 0.00 0.01 -0.12 -0.55 8.53 7.89 2k5hA12 ASN 55 HA 0.01 0.09 0.66 -0.75 4.76 4.76 2k5hA12 ASN 55 HB2 0.01 0.06 -0.13 -0.04 2.88 2.77 2k5hA12 ASN 55 HB3 0.01 -0.05 0.02 -0.04 2.79 2.72 2k5hA12 ASN 55 HD21 0.01 -0.04 -0.16 -0.04 7.03 6.80 2k5hA12 ASN 55 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.64 2k5hA12 SER 56 H 0.01 0.08 0.12 -0.55 8.46 8.13 2k5hA12 SER 56 HA 0.02 0.05 0.62 -0.75 4.49 4.42 2k5hA12 SER 56 HB2 0.03 -0.02 0.06 -0.04 3.95 3.98 2k5hA12 SER 56 HB3 0.03 0.11 0.12 -0.04 3.93 4.14 2k5hA12 GLY 57 H 0.02 0.32 0.39 -0.55 8.43 8.62 2k5hA12 GLY 57 HA2 0.02 0.23 0.45 -0.51 4.01 4.20 2k5hA12 GLY 57 HA3 0.02 0.04 0.10 -0.51 4.01 3.66 2k5hA12 LEU 58 H 0.03 0.24 0.19 -0.55 8.37 8.29 2k5hA12 LEU 58 HA 0.07 0.42 1.13 -0.75 4.35 5.22 2k5hA12 LEU 58 HB2 0.02 -0.13 0.11 -0.04 1.64 1.61 2k5hA12 LEU 58 HB3 0.03 0.04 -0.05 -0.04 1.64 1.63 2k5hA12 LEU 58 HG 0.02 -0.01 -0.20 -0.04 1.64 1.41 2k5hA12 LEU 58 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.81 2k5hA12 LEU 58 HD23 0.03 0.04 -0.17 -0.04 0.89 0.74 2k5hA12 VAL 59 H 0.12 0.77 0.27 -0.55 8.24 8.85 2k5hA12 VAL 59 HA 0.07 0.20 1.11 -0.75 4.13 4.75 2k5hA12 VAL 59 HB 0.08 0.01 -0.30 -0.04 2.12 1.87 2k5hA12 VAL 59 HG13 0.05 -0.02 -0.40 -0.04 0.97 0.55 2k5hA12 VAL 59 HG23 0.13 -0.01 -0.23 -0.04 0.95 0.80 2k5hA12 LYS 60 H 0.08 0.71 0.27 -0.55 8.42 8.92 2k5hA12 LYS 60 HA 0.13 0.28 0.99 -0.75 4.32 4.98 2k5hA12 LYS 60 HB2 0.05 -0.03 -0.01 -0.04 1.87 1.83 2k5hA12 LYS 60 HB3 0.05 -0.06 0.17 -0.04 1.79 1.91 2k5hA12 LYS 60 HG2 0.06 -0.00 -0.39 -0.04 1.46 1.09 2k5hA12 LYS 60 HG3 0.04 0.04 -0.34 -0.04 1.46 1.16 2k5hA12 LYS 60 HD2 0.02 -0.02 -0.11 -0.04 1.69 1.54 2k5hA12 LYS 60 HD3 0.03 -0.02 -0.09 -0.04 1.68 1.56 2k5hA12 LYS 60 HE2 0.01 0.03 -0.19 -0.04 2.99 2.80 2k5hA12 LYS 60 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 2k5hA12 VAL 61 H 0.38 0.63 0.28 -0.55 8.24 8.98 2k5hA12 VAL 61 HA 0.10 0.27 1.06 -0.75 4.13 4.81 2k5hA12 VAL 61 HB 0.16 -0.07 0.07 -0.04 2.12 2.24 2k5hA12 VAL 61 HG13 -0.04 0.08 -0.13 -0.04 0.97 0.83 2k5hA12 VAL 61 HG23 0.04 -0.00 -0.28 -0.04 0.95 0.67 2k5hA12 ASP 62 H 0.08 0.29 0.14 -0.55 8.40 8.36 2k5hA12 ASP 62 HA 0.06 0.06 0.40 -0.75 4.63 4.40 2k5hA12 ASP 62 HB2 0.10 0.02 -0.14 -0.04 2.71 2.64 2k5hA12 ASP 62 HB3 0.18 -0.08 0.31 -0.04 2.70 3.06 2k5hA12 GLY 63 H 0.15 0.18 0.39 -0.55 8.43 8.61 2k5hA12 GLY 63 HA2 0.04 0.17 0.62 -0.51 4.01 4.33 2k5hA12 GLY 63 HA3 0.04 -0.00 0.27 -0.51 4.01 3.81 2k5hA12 GLU 64 H 0.16 0.38 0.25 -0.55 8.60 8.84 2k5hA12 GLU 64 HA -0.17 0.20 0.92 -0.75 4.29 4.49 2k5hA12 GLU 64 HB2 -0.05 -0.00 0.10 -0.04 2.09 2.09 2k5hA12 GLU 64 HB3 -0.98 0.07 -0.03 -0.04 1.99 1.01 2k5hA12 GLU 64 HG2 -0.03 -0.08 -0.19 -0.04 2.34 1.99 2k5hA12 GLU 64 HG3 -0.20 -0.03 -0.06 -0.04 2.34 2.01 2k5hA12 THR 65 H -0.27 0.19 0.14 -0.55 8.28 7.79 2k5hA12 THR 65 HA 0.01 0.23 1.00 -0.75 4.39 4.88 2k5hA12 THR 65 HB -0.11 -0.00 0.14 -0.04 4.32 4.31 2k5hA12 THR 65 HG23 0.00 0.00 -0.18 -0.04 1.22 1.00 2k5hA12 TRP 66 H 0.26 0.85 0.37 -0.55 7.97 8.90 2k5hA12 TRP 66 HA 0.00 0.18 0.84 -0.75 4.62 4.89 2k5hA12 TRP 66 HB2 0.00 -0.03 -0.00 -0.04 3.23 3.16 2k5hA12 TRP 66 HB3 0.00 0.07 0.10 -0.04 3.23 3.36 2k5hA12 TRP 66 HD1 0.00 0.03 0.03 -0.04 7.22 7.24 2k5hA12 TRP 66 HE1 0.00 0.11 0.05 -0.04 10.20 10.33 2k5hA12 TRP 66 HE3 0.00 0.08 0.04 -0.04 7.59 7.68 2k5hA12 TRP 66 HZ2 0.00 -0.06 -0.04 -0.04 7.44 7.31 2k5hA12 TRP 66 HZ3 0.00 0.24 0.18 -0.04 7.13 7.51 2k5hA12 TRP 66 HH2 0.00 -0.23 -0.00 -0.04 7.19 6.92 2k5hA12 ARG 67 H 0.26 0.23 0.27 -0.55 8.46 8.67 2k5hA12 ARG 67 HA 0.09 0.36 1.04 -0.75 4.34 5.08 2k5hA12 ARG 67 HB2 0.10 0.04 0.13 -0.04 1.90 2.13 2k5hA12 ARG 67 HB3 0.06 0.01 0.07 -0.04 1.80 1.90 2k5hA12 ARG 67 HG2 0.04 -0.03 0.01 -0.04 1.67 1.65 2k5hA12 ARG 67 HG3 0.05 0.03 -0.05 -0.04 1.67 1.66 2k5hA12 ARG 67 HD2 0.10 -0.15 0.16 -0.04 3.22 3.29 2k5hA12 ARG 67 HD3 0.10 0.22 0.15 -0.04 3.22 3.65 2k5hA12 ALA 68 H 0.06 0.73 0.32 -0.55 8.40 8.97 2k5hA12 ALA 68 HA 0.04 0.06 1.08 -0.75 4.34 4.77 2k5hA12 ALA 68 HB3 0.04 0.00 -0.20 -0.04 1.41 1.21 2k5hA12 THR 69 H 0.01 0.79 0.42 -0.55 8.28 8.95 2k5hA12 THR 69 HA 0.01 0.11 0.65 -0.75 4.39 4.41 2k5hA12 THR 69 HB 0.01 0.03 -0.03 -0.04 4.32 4.28 2k5hA12 THR 69 HG23 0.00 -0.08 0.07 -0.04 1.22 1.18 2k5hA12 SER 70 H 0.00 0.07 0.15 -0.55 8.46 8.14 2k5hA12 SER 70 HA -0.00 0.19 0.69 -0.75 4.49 4.61 2k5hA12 SER 70 HB2 0.00 -0.00 -0.27 -0.04 3.95 3.64 2k5hA12 SER 70 HB3 -0.00 0.05 -0.06 -0.04 3.93 3.88 2k5hA12 GLY 71 H -0.01 -0.04 0.09 -0.55 8.43 7.93 2k5hA12 GLY 71 HA2 -0.02 0.03 0.38 -0.51 4.01 3.89 2k5hA12 GLY 71 HA3 -0.03 0.15 0.60 -0.51 4.01 4.22 2k5hA12 THR 72 H -0.01 0.28 -1.02 -0.55 8.28 6.98 2k5hA12 THR 72 HA -0.02 0.18 0.76 -0.75 4.39 4.56 2k5hA12 THR 72 HB -0.01 0.04 -0.07 -0.04 4.32 4.24 2k5hA12 THR 72 HG23 -0.01 -0.03 0.10 -0.04 1.22 1.23 2k5hA12 VAL 73 H -0.01 0.11 0.13 -0.55 8.24 7.93 2k5hA12 VAL 73 HA -0.00 0.33 0.70 -0.75 4.13 4.41 2k5hA12 VAL 73 HB -0.00 -0.04 0.11 -0.04 2.12 2.15 2k5hA12 VAL 73 HG13 -0.00 -0.01 0.07 -0.04 0.97 0.98 2k5hA12 VAL 73 HG23 0.00 0.01 -0.11 -0.04 0.95 0.81 2k5hA12 LEU 74 H 0.00 0.77 0.36 -0.55 8.37 8.95 2k5hA12 LEU 74 HA 0.00 0.12 0.81 -0.75 4.35 4.52 2k5hA12 LEU 74 HB2 0.01 -0.06 0.08 -0.04 1.64 1.62 2k5hA12 LEU 74 HB3 0.01 0.02 -0.03 -0.04 1.64 1.60 2k5hA12 LEU 74 HG 0.00 0.04 -0.51 -0.04 1.64 1.13 2k5hA12 LEU 74 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.65 2k5hA12 LEU 74 HD23 0.00 0.04 -0.03 -0.04 0.89 0.86 2k5hA12 ASP 75 H 0.01 0.13 0.08 -0.55 8.40 8.07 2k5hA12 ASP 75 HA 0.01 0.11 0.48 -0.75 4.63 4.47 2k5hA12 ASP 75 HB2 0.00 0.01 0.04 -0.04 2.71 2.72 2k5hA12 ASP 75 HB3 0.01 0.11 -0.03 -0.04 2.70 2.75 2k5hA12 VAL 76 H 0.01 0.12 0.11 -0.55 8.24 7.93 2k5hA12 VAL 76 HA 0.01 0.10 0.27 -0.75 4.13 3.76 2k5hA12 VAL 76 HB 0.01 -0.01 0.09 -0.04 2.12 2.16 2k5hA12 VAL 76 HG13 0.01 0.03 -0.08 -0.04 0.97 0.90 2k5hA12 VAL 76 HG23 0.01 -0.03 -0.10 -0.04 0.95 0.79 2k5hA12 GLY 77 H 0.01 0.72 0.33 -0.55 8.43 8.94 2k5hA12 GLY 77 HA2 0.01 0.03 0.39 -0.51 4.01 3.93 2k5hA12 GLY 77 HA3 0.01 0.14 0.75 -0.51 4.01 4.40 2k5hA12 GLU 78 H 0.01 0.17 -0.22 -0.55 8.60 8.01 2k5hA12 GLU 78 HA 0.01 0.12 0.50 -0.75 4.29 4.17 2k5hA12 GLU 78 HB2 0.01 0.16 0.04 -0.04 2.09 2.26 2k5hA12 GLU 78 HB3 0.01 0.00 -0.04 -0.04 1.99 1.92 2k5hA12 GLU 78 HG2 0.01 0.02 -0.17 -0.04 2.34 2.16 2k5hA12 GLU 78 HG3 0.01 -0.11 0.01 -0.04 2.34 2.21 2k5hA12 GLU 79 H 0.01 0.18 0.20 -0.55 8.60 8.44 2k5hA12 GLU 79 HA 0.01 0.22 1.00 -0.75 4.29 4.77 2k5hA12 GLU 79 HB2 0.01 -0.03 0.19 -0.04 2.09 2.21 2k5hA12 GLU 79 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 2k5hA12 GLU 79 HG2 0.01 0.04 -0.26 -0.04 2.34 2.10 2k5hA12 GLU 79 HG3 0.01 0.01 -0.00 -0.04 2.34 2.31 2k5hA12 VAL 80 H 0.01 0.92 0.39 -0.55 8.24 9.01 2k5hA12 VAL 80 HA 0.00 0.14 1.10 -0.75 4.13 4.62 2k5hA12 VAL 80 HB 0.00 0.04 -0.08 -0.04 2.12 2.04 2k5hA12 VAL 80 HG13 0.01 -0.03 -0.40 -0.04 0.97 0.50 2k5hA12 VAL 80 HG23 0.01 0.02 -0.24 -0.04 0.95 0.69 2k5hA12 SER 81 H -0.00 0.81 0.31 -0.55 8.46 9.03 2k5hA12 SER 81 HA -0.02 0.31 1.01 -0.75 4.49 5.04 2k5hA12 SER 81 HB2 -0.01 -0.05 0.02 -0.04 3.95 3.88 2k5hA12 SER 81 HB3 -0.01 0.08 -0.11 -0.04 3.93 3.85 2k5hA12 VAL 82 H -0.05 0.67 0.20 -0.55 8.24 8.51 2k5hA12 VAL 82 HA -0.06 0.08 0.68 -0.75 4.13 4.08 2k5hA12 VAL 82 HB -0.13 0.17 0.18 -0.04 2.12 2.30 2k5hA12 VAL 82 HG13 -0.20 -0.03 -0.23 -0.04 0.97 0.48 2k5hA12 VAL 82 HG23 -0.13 0.00 -0.18 -0.04 0.95 0.61 2k5hA12 LYS 83 H -0.04 0.47 0.38 -0.55 8.42 8.68 2k5hA12 LYS 83 HA -0.03 0.12 0.85 -0.75 4.32 4.50 2k5hA12 LYS 83 HB2 -0.01 0.08 0.17 -0.04 1.87 2.08 2k5hA12 LYS 83 HB3 0.00 -0.01 0.00 -0.04 1.79 1.74 2k5hA12 LYS 83 HG2 -0.00 0.02 0.00 -0.04 1.46 1.43 2k5hA12 LYS 83 HG3 -0.00 -0.01 -0.13 -0.04 1.46 1.28 2k5hA12 LYS 83 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 2k5hA12 LYS 83 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 2k5hA12 LYS 83 HE2 0.02 0.00 -0.01 -0.04 2.99 2.97 2k5hA12 LYS 83 HE3 0.01 0.01 -0.02 -0.04 2.99 2.96 2k5hA12 ALA 84 H -0.04 0.34 0.29 -0.55 8.40 8.45 2k5hA12 ALA 84 HA -0.03 0.20 0.79 -0.75 4.34 4.54 2k5hA12 ALA 84 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 2k5hA12 ILE 85 H -0.02 0.25 0.16 -0.55 8.25 8.10 2k5hA12 ILE 85 HA -0.04 0.12 1.01 -0.75 4.18 4.52 2k5hA12 ILE 85 HB -0.04 -0.01 0.06 -0.04 1.89 1.85 2k5hA12 ILE 85 HG12 -0.18 0.05 -0.23 -0.04 1.49 1.10 2k5hA12 ILE 85 HG13 -0.11 -0.08 -0.33 -0.04 1.21 0.65 2k5hA12 ILE 85 HG23 -0.01 0.01 -0.28 -0.04 0.93 0.61 2k5hA12 ILE 85 HD13 -0.16 -0.00 -0.08 -0.04 0.88 0.59 2k5hA12 GLU 86 H 0.00 0.76 0.10 -0.55 8.60 8.91 2k5hA12 GLU 86 HA 0.02 0.16 0.92 -0.75 4.29 4.63 2k5hA12 GLU 86 HB2 0.01 -0.03 -0.16 -0.04 2.09 1.88 2k5hA12 GLU 86 HB3 0.01 -0.02 0.04 -0.04 1.99 1.99 2k5hA12 GLU 86 HG2 0.02 0.04 -0.03 -0.04 2.34 2.34 2k5hA12 GLU 86 HG3 0.01 -0.03 -0.08 -0.04 2.34 2.20 2k5hA12 GLY 87 H 0.02 0.22 -0.03 -0.55 8.43 8.10 2k5hA12 GLY 87 HA2 0.02 0.07 0.32 -0.51 4.01 3.92 2k5hA12 GLY 87 HA3 0.03 0.01 0.54 -0.51 4.01 4.08 2k5hA12 VAL 88 H 0.04 0.15 0.24 -0.55 8.24 8.12 2k5hA12 VAL 88 HA 0.10 0.21 0.82 -0.75 4.13 4.51 2k5hA12 VAL 88 HB 0.05 -0.04 -0.03 -0.04 2.12 2.06 2k5hA12 VAL 88 HG13 0.05 -0.01 -0.08 -0.04 0.97 0.89 2k5hA12 VAL 88 HG23 0.08 0.01 0.14 -0.04 0.95 1.14 2k5hA12 LYS 89 H 0.05 0.34 -0.08 -0.55 8.42 8.18 2k5hA12 LYS 89 HA 0.09 0.25 0.78 -0.75 4.32 4.69 2k5hA12 LYS 89 HB2 0.03 0.06 -0.03 -0.04 1.87 1.89 2k5hA12 LYS 89 HB3 0.04 -0.02 -0.15 -0.04 1.79 1.61 2k5hA12 LYS 89 HG2 0.05 0.03 -0.17 -0.04 1.46 1.33 2k5hA12 LYS 89 HG3 0.04 -0.12 -0.02 -0.04 1.46 1.32 2k5hA12 LYS 89 HD2 0.03 0.00 -0.08 -0.04 1.69 1.60 2k5hA12 LYS 89 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.61 2k5hA12 LYS 89 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.87 2k5hA12 LYS 89 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 2k5hA12 LEU 90 H 0.05 0.57 0.37 -0.55 8.37 8.82 2k5hA12 LEU 90 HA -0.04 0.11 0.98 -0.75 4.35 4.64 2k5hA12 LEU 90 HB2 -0.02 -0.07 0.07 -0.04 1.64 1.57 2k5hA12 LEU 90 HB3 -0.10 0.03 -0.01 -0.04 1.64 1.51 2k5hA12 LEU 90 HG 0.05 0.21 0.01 -0.04 1.64 1.86 2k5hA12 LEU 90 HD13 -0.38 -0.02 -0.13 -0.04 0.93 0.36 2k5hA12 LEU 90 HD23 -0.30 0.00 -0.21 -0.04 0.89 0.35 2k5hA12 VAL 91 H -0.04 0.77 0.25 -0.55 8.24 8.67 2k5hA12 VAL 91 HA -0.01 0.25 0.96 -0.75 4.13 4.58 2k5hA12 VAL 91 HB -0.02 -0.12 0.14 -0.04 2.12 2.08 2k5hA12 VAL 91 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 2k5hA12 VAL 91 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.66 2k5hA12 VAL 92 H -0.01 0.59 0.28 -0.55 8.24 8.55 2k5hA12 VAL 92 HA -0.02 0.25 1.04 -0.75 4.13 4.65 2k5hA12 VAL 92 HB -0.01 0.01 -0.14 -0.04 2.12 1.94 2k5hA12 VAL 92 HG13 -0.02 -0.03 -0.35 -0.04 0.97 0.53 2k5hA12 VAL 92 HG23 0.01 0.02 -0.21 -0.04 0.95 0.73 2k5hA12 GLU 93 H -0.00 0.53 0.36 -0.55 8.60 8.95 2k5hA12 GLU 93 HA 0.01 0.16 0.83 -0.75 4.29 4.54 2k5hA12 GLU 93 HB2 0.01 -0.00 0.02 -0.04 2.09 2.08 2k5hA12 GLU 93 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 2k5hA12 GLU 93 HG2 0.02 0.07 -0.07 -0.04 2.34 2.32 2k5hA12 GLU 93 HG3 0.01 -0.06 -0.29 -0.04 2.34 1.97 2k5hA12 LYS 94 H 0.01 0.13 0.13 -0.55 8.42 8.13 2k5hA12 LYS 94 HA 0.00 0.12 0.67 -0.75 4.32 4.36 2k5hA12 LYS 94 HB2 0.00 -0.05 0.11 -0.04 1.87 1.89 2k5hA12 LYS 94 HB3 0.00 -0.03 0.11 -0.04 1.79 1.83 2k5hA12 LYS 94 HG2 0.00 0.46 -0.05 -0.04 1.46 1.83 2k5hA12 LYS 94 HG3 0.00 -0.02 0.18 -0.04 1.46 1.58 2k5hA12 LYS 94 HD2 0.00 -0.08 0.06 -0.04 1.69 1.63 2k5hA12 LYS 94 HD3 0.00 -0.03 0.06 -0.04 1.68 1.66 2k5hA12 LYS 94 HE2 0.00 -0.06 0.05 -0.04 2.99 2.94 2k5hA12 LYS 94 HE3 0.00 0.13 0.07 -0.04 2.99 3.15 2k5hA12 LEU 95 H 0.00 0.50 0.31 -0.55 8.37 8.63 2k5hA12 LEU 95 HA 0.00 -0.02 0.46 -0.75 4.35 4.05 2k5hA12 LEU 95 HB2 0.00 0.08 0.13 -0.04 1.64 1.82 2k5hA12 LEU 95 HB3 0.00 0.02 -0.09 -0.04 1.64 1.52 2k5hA12 LEU 95 HG 0.00 -0.02 -0.02 -0.04 1.64 1.56 2k5hA12 LEU 95 HD13 0.00 -0.03 -0.36 -0.04 0.93 0.51 2k5hA12 LEU 95 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 2k5hA12 GLU 96 H 0.00 0.07 0.09 -0.55 8.60 8.22 2k5hA12 GLU 96 HA 0.00 0.00 0.33 -0.75 4.29 3.87 2k5hA12 GLU 96 HB2 0.00 -0.05 -0.05 -0.04 2.09 1.95 2k5hA12 GLU 96 HB3 0.00 0.22 0.30 -0.04 1.99 2.46 2k5hA12 GLU 96 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.29 2k5hA12 GLU 96 HG3 -0.00 0.00 -0.18 -0.04 2.34 2.12 2k5hA12 GLU 97 H 0.00 0.06 0.01 -0.55 8.60 8.13 2k5hA12 GLU 97 HA -0.00 0.06 0.53 -0.75 4.29 4.12 2k5hA12 GLU 97 HB2 0.00 0.07 0.02 -0.04 2.09 2.14 2k5hA12 GLU 97 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 2k5hA12 GLU 97 HG2 0.00 0.04 0.11 -0.04 2.34 2.46 2k5hA12 GLU 97 HG3 0.03 0.01 0.03 -0.04 2.34 2.36 2k5hA12 GLN 98 H -0.01 0.25 0.26 -0.55 8.47 8.43 2k5hA12 GLN 98 HA -0.01 0.10 0.45 -0.75 4.36 4.15 2k5hA12 GLN 98 HB2 -0.01 0.12 0.12 -0.04 2.15 2.34 2k5hA12 GLN 98 HB3 -0.01 -0.06 0.11 -0.04 2.02 2.02 2k5hA12 GLN 98 HG2 -0.01 -0.01 -0.05 -0.04 2.40 2.29 2k5hA12 GLN 98 HG3 -0.01 0.00 0.02 -0.04 2.39 2.36 2k5hA12 GLN 98 HE21 -0.00 -0.00 -0.00 -0.04 6.97 6.92 2k5hA12 GLN 98 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.63 2k5hA12 LYS 99 H -0.02 0.02 0.05 -0.55 8.42 7.92 2k5hA12 LYS 99 HA -0.03 0.07 0.45 -0.75 4.32 4.06 2k5hA12 LYS 99 HB2 -0.02 -0.03 0.16 -0.04 1.87 1.94 2k5hA12 LYS 99 HB3 -0.02 0.03 0.01 -0.04 1.79 1.76 2k5hA12 LYS 99 HG2 -0.01 0.02 0.03 -0.04 1.46 1.46 2k5hA12 LYS 99 HG3 -0.01 0.04 -0.01 -0.04 1.46 1.44 2k5hA12 LYS 99 HD2 -0.01 -0.14 0.12 -0.04 1.69 1.62 2k5hA12 LYS 99 HD3 -0.01 0.01 0.10 -0.04 1.68 1.74 2k5hA12 LYS 99 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2k5hA12 LYS 99 HE3 -0.00 0.02 0.05 -0.04 2.99 3.02 2k5hA12 GLY 100 H -0.07 0.20 0.09 -0.55 8.43 8.11 2k5hA12 GLY 100 HA2 -0.34 -0.04 0.30 -0.51 4.01 3.42 2k5hA12 GLY 100 HA3 -0.26 0.12 0.41 -0.51 4.01 3.78 2k5hA12 SER 101 H -0.19 0.21 0.01 -0.55 8.46 7.94 2k5hA12 SER 101 HA -0.03 0.31 0.75 -0.75 4.49 4.76 2k5hA12 SER 101 HB2 -0.04 -0.01 0.07 -0.04 3.95 3.93 2k5hA12 SER 101 HB3 -0.02 0.03 0.03 -0.04 3.93 3.94