============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 3 0.900 -10.454 12.768 -3.065 -99.200 -91.000 TYR 23 0.840 10.494 -10.412 5.015 -99.200 -91.000 TYR 26 0.840 3.332 -1.871 -5.304 -99.200 -91.000 PHE 33 1.000 -2.462 -7.317 -5.922 -99.200 -91.000 PHE 37 1.000 -7.278 -3.269 -3.965 -99.200 -91.000 PHE 40 1.000 -5.574 -1.027 -8.237 -99.200 -91.000 HIS 49 0.900 3.649 5.984 -2.965 -99.200 -91.000 HIS 55 0.900 -4.763 7.798 9.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6xA12 GLY 25 HA2 0.01 -0.03 0.11 -0.51 4.01 3.59 2k6xA12 GLY 25 HA3 -0.05 -0.05 0.19 -0.51 4.01 3.58 2k6xA12 SER 26 H -0.06 0.09 0.07 -0.55 8.46 8.02 2k6xA12 SER 26 HA 0.02 0.00 0.45 -0.75 4.49 4.21 2k6xA12 SER 26 HB2 -0.01 -0.07 -0.04 -0.04 3.95 3.80 2k6xA12 SER 26 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 2k6xA12 HIS 27 H 0.09 -0.08 0.16 -0.55 8.41 8.04 2k6xA12 HIS 27 HA -0.00 0.27 0.91 -0.75 4.63 5.06 2k6xA12 HIS 27 HB2 -0.01 -0.07 0.06 -0.04 3.26 3.21 2k6xA12 HIS 27 HB3 -0.01 -0.04 -0.02 -0.04 3.20 3.09 2k6xA12 HIS 27 HD2 0.00 0.17 -0.06 -0.04 6.97 7.04 2k6xA12 HIS 27 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.63 2k6xA12 MET 28 H 0.08 -0.03 0.03 -0.55 8.47 8.00 2k6xA12 MET 28 HA 0.03 0.22 0.57 -0.75 4.52 4.58 2k6xA12 MET 28 HB2 0.04 0.29 -0.13 -0.04 2.15 2.31 2k6xA12 MET 28 HB3 0.03 -0.08 0.06 -0.04 2.03 1.99 2k6xA12 MET 28 HG2 0.02 -0.38 -0.06 -0.04 2.63 2.17 2k6xA12 MET 28 HG3 0.02 0.14 0.08 -0.04 2.56 2.75 2k6xA12 MET 28 HE3 0.00 0.04 -0.02 -0.04 2.10 2.08 2k6xA12 PRO 29 HA 0.02 0.08 0.40 -0.51 4.44 4.43 2k6xA12 PRO 29 HB2 0.01 0.07 0.03 -0.04 2.28 2.35 2k6xA12 PRO 29 HB3 0.01 0.10 0.10 -0.04 2.02 2.19 2k6xA12 PRO 29 HG2 0.01 0.13 0.06 -0.04 2.03 2.18 2k6xA12 PRO 29 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 2k6xA12 PRO 29 HD2 0.02 0.16 0.17 -0.04 3.68 3.99 2k6xA12 PRO 29 HD3 0.02 0.18 0.03 -0.04 3.65 3.83 2k6xA12 GLN 30 H 0.02 0.15 -0.32 -0.55 8.47 7.78 2k6xA12 GLN 30 HA 0.03 0.12 0.36 -0.75 4.36 4.11 2k6xA12 GLN 30 HB2 0.03 0.07 0.08 -0.04 2.15 2.29 2k6xA12 GLN 30 HB3 0.03 -0.03 0.05 -0.04 2.02 2.03 2k6xA12 GLN 30 HG2 0.08 -0.01 -0.31 -0.04 2.40 2.12 2k6xA12 GLN 30 HG3 0.05 0.05 0.03 -0.04 2.39 2.48 2k6xA12 GLN 30 HE21 0.03 0.06 -0.02 -0.04 6.97 7.00 2k6xA12 GLN 30 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 2k6xA12 ILE 31 H 0.03 0.27 -0.24 -0.55 8.25 7.76 2k6xA12 ILE 31 HA 0.08 0.08 0.49 -0.75 4.18 4.08 2k6xA12 ILE 31 HB 0.02 0.18 0.17 -0.04 1.89 2.21 2k6xA12 ILE 31 HG12 0.00 -0.02 0.02 -0.04 1.49 1.45 2k6xA12 ILE 31 HG13 -0.05 -0.03 -0.01 -0.04 1.21 1.08 2k6xA12 ILE 31 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.74 2k6xA12 ILE 31 HD13 -0.03 0.02 0.03 -0.04 0.88 0.85 2k6xA12 GLU 32 H 0.02 0.29 -0.10 -0.55 8.60 8.26 2k6xA12 GLU 32 HA -0.02 0.04 0.33 -0.75 4.29 3.90 2k6xA12 GLU 32 HB2 -0.01 0.13 0.21 -0.04 2.09 2.38 2k6xA12 GLU 32 HB3 -0.06 0.05 0.04 -0.04 1.99 1.98 2k6xA12 GLU 32 HG2 0.00 0.06 0.01 -0.04 2.34 2.37 2k6xA12 GLU 32 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 2k6xA12 ARG 33 H 0.01 0.64 -0.12 -0.55 8.46 8.44 2k6xA12 ARG 33 HA -0.02 0.06 0.44 -0.75 4.34 4.07 2k6xA12 ARG 33 HB2 0.01 0.08 0.08 -0.04 1.90 2.03 2k6xA12 ARG 33 HB3 -0.00 -0.01 0.06 -0.04 1.80 1.81 2k6xA12 ARG 33 HG2 0.01 0.40 0.04 -0.04 1.67 2.08 2k6xA12 ARG 33 HG3 0.01 -0.03 -0.03 -0.04 1.67 1.57 2k6xA12 ARG 33 HD2 -0.00 0.02 0.00 -0.04 3.22 3.19 2k6xA12 ARG 33 HD3 -0.01 -0.07 -0.06 -0.04 3.22 3.04 2k6xA12 ARG 34 H 0.04 0.39 -0.30 -0.55 8.46 8.03 2k6xA12 ARG 34 HA 0.00 0.02 0.37 -0.75 4.34 3.97 2k6xA12 ARG 34 HB2 0.14 0.26 0.27 -0.04 1.90 2.52 2k6xA12 ARG 34 HB3 0.26 -0.02 0.01 -0.04 1.80 2.00 2k6xA12 ARG 34 HG2 0.21 -0.07 -0.06 -0.04 1.67 1.71 2k6xA12 ARG 34 HG3 -0.13 -0.07 0.02 -0.04 1.67 1.46 2k6xA12 ARG 34 HD2 0.12 -0.01 -0.03 -0.04 3.22 3.26 2k6xA12 ARG 34 HD3 0.01 0.08 -0.20 -0.04 3.22 3.07 2k6xA12 ILE 35 H 0.05 0.57 -0.19 -0.55 8.25 8.12 2k6xA12 ILE 35 HA 0.08 -0.00 0.39 -0.75 4.18 3.89 2k6xA12 ILE 35 HB -0.01 0.15 0.10 -0.04 1.89 2.10 2k6xA12 ILE 35 HG12 0.06 -0.08 -0.02 -0.04 1.49 1.41 2k6xA12 ILE 35 HG13 0.04 0.45 0.05 -0.04 1.21 1.72 2k6xA12 ILE 35 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 2k6xA12 ILE 35 HD13 0.00 -0.02 -0.21 -0.04 0.88 0.61 2k6xA12 LYS 36 H -0.01 0.38 -0.23 -0.55 8.42 8.01 2k6xA12 LYS 36 HA -0.00 0.05 0.44 -0.75 4.32 4.05 2k6xA12 LYS 36 HB2 -0.02 0.11 0.12 -0.04 1.87 2.04 2k6xA12 LYS 36 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.78 2k6xA12 LYS 36 HG2 -0.05 0.23 0.14 -0.04 1.46 1.73 2k6xA12 LYS 36 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.38 2k6xA12 LYS 36 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.60 2k6xA12 LYS 36 HD3 -0.03 -0.14 -0.18 -0.04 1.68 1.28 2k6xA12 LYS 36 HE2 -0.15 0.07 0.03 -0.04 2.99 2.90 2k6xA12 LYS 36 HE3 -0.27 0.01 -0.02 -0.04 2.99 2.67 2k6xA12 LYS 37 H -0.01 0.50 -0.09 -0.55 8.42 8.27 2k6xA12 LYS 37 HA -0.02 0.05 0.47 -0.75 4.32 4.06 2k6xA12 LYS 37 HB2 -0.05 0.05 0.16 -0.04 1.87 1.99 2k6xA12 LYS 37 HB3 -0.05 -0.02 0.04 -0.04 1.79 1.72 2k6xA12 LYS 37 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 2k6xA12 LYS 37 HG3 -0.02 0.25 0.04 -0.04 1.46 1.70 2k6xA12 LYS 37 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 2k6xA12 LYS 37 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.52 2k6xA12 LYS 37 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2k6xA12 LYS 37 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.91 2k6xA12 LEU 38 H -0.00 0.65 -0.22 -0.55 8.37 8.26 2k6xA12 LEU 38 HA -0.03 0.02 0.41 -0.75 4.35 4.00 2k6xA12 LEU 38 HB2 0.06 0.17 0.20 -0.04 1.64 2.03 2k6xA12 LEU 38 HB3 0.07 -0.06 -0.02 -0.04 1.64 1.59 2k6xA12 LEU 38 HG 0.01 0.23 0.02 -0.04 1.64 1.87 2k6xA12 LEU 38 HD13 0.43 -0.04 -0.08 -0.04 0.93 1.20 2k6xA12 LEU 38 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.75 2k6xA12 ILE 39 H 0.01 0.54 -0.14 -0.55 8.25 8.11 2k6xA12 ILE 39 HA 0.01 -0.03 0.38 -0.75 4.18 3.79 2k6xA12 ILE 39 HB 0.01 0.11 0.19 -0.04 1.89 2.16 2k6xA12 ILE 39 HG12 0.03 -0.06 -0.15 -0.04 1.49 1.27 2k6xA12 ILE 39 HG13 0.03 -0.01 -0.00 -0.04 1.21 1.19 2k6xA12 ILE 39 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.82 2k6xA12 ILE 39 HD13 0.04 0.01 -0.10 -0.04 0.88 0.78 2k6xA12 SER 40 H -0.01 0.40 -0.38 -0.55 8.46 7.92 2k6xA12 SER 40 HA -0.01 0.02 0.45 -0.75 4.49 4.20 2k6xA12 SER 40 HB2 -0.01 0.04 0.12 -0.04 3.95 4.06 2k6xA12 SER 40 HB3 -0.02 0.12 0.20 -0.04 3.93 4.20 2k6xA12 LEU 41 H -0.03 0.71 -0.01 -0.55 8.37 8.49 2k6xA12 LEU 41 HA -0.04 0.02 0.33 -0.75 4.35 3.91 2k6xA12 LEU 41 HB2 -0.05 0.04 0.20 -0.04 1.64 1.78 2k6xA12 LEU 41 HB3 -0.06 0.06 0.04 -0.04 1.64 1.65 2k6xA12 LEU 41 HG -0.05 0.34 0.06 -0.04 1.64 1.95 2k6xA12 LEU 41 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.76 2k6xA12 LEU 41 HD23 -0.04 -0.01 0.00 -0.04 0.89 0.80 2k6xA12 GLY 42 H -0.04 0.58 -0.19 -0.55 8.43 8.23 2k6xA12 GLY 42 HA2 -0.07 0.18 0.19 -0.51 4.01 3.80 2k6xA12 GLY 42 HA3 -0.04 -0.04 0.17 -0.51 4.01 3.59 2k6xA12 LYS 43 H -0.02 0.43 -0.34 -0.55 8.42 7.94 2k6xA12 LYS 43 HA -0.02 -0.07 0.04 -0.75 4.32 3.52 2k6xA12 LYS 43 HB2 0.00 0.00 0.07 -0.04 1.87 1.91 2k6xA12 LYS 43 HB3 -0.02 0.12 0.16 -0.04 1.79 2.01 2k6xA12 LYS 43 HG2 -0.01 -0.04 -0.04 -0.04 1.46 1.33 2k6xA12 LYS 43 HG3 -0.03 0.04 -0.25 -0.04 1.46 1.18 2k6xA12 LYS 43 HD2 -0.02 -0.02 -0.09 -0.04 1.69 1.52 2k6xA12 LYS 43 HD3 0.01 -0.08 -0.02 -0.04 1.68 1.55 2k6xA12 LYS 43 HE2 -0.05 0.06 -0.04 -0.04 2.99 2.91 2k6xA12 LYS 43 HE3 -0.03 -0.01 0.04 -0.04 2.99 2.95 2k6xA12 LYS 44 H -0.04 0.71 -0.12 -0.55 8.42 8.42 2k6xA12 LYS 44 HA -0.05 -0.02 0.42 -0.75 4.32 3.92 2k6xA12 LYS 44 HB2 -0.04 0.14 0.16 -0.04 1.87 2.09 2k6xA12 LYS 44 HB3 -0.04 0.01 -0.07 -0.04 1.79 1.65 2k6xA12 LYS 44 HG2 -0.03 -0.05 -0.01 -0.04 1.46 1.34 2k6xA12 LYS 44 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.40 2k6xA12 LYS 44 HD2 -0.03 -0.02 -0.12 -0.04 1.69 1.49 2k6xA12 LYS 44 HD3 -0.02 -0.08 -0.02 -0.04 1.68 1.51 2k6xA12 LYS 44 HE2 -0.03 -0.02 -0.09 -0.04 2.99 2.81 2k6xA12 LYS 44 HE3 -0.03 0.40 0.11 -0.04 2.99 3.43 2k6xA12 LYS 45 H -0.05 0.32 -0.50 -0.55 8.42 7.63 2k6xA12 LYS 45 HA -0.05 0.02 0.39 -0.75 4.32 3.92 2k6xA12 LYS 45 HB2 -0.06 0.11 0.19 -0.04 1.87 2.07 2k6xA12 LYS 45 HB3 -0.06 -0.13 0.05 -0.04 1.79 1.62 2k6xA12 LYS 45 HG2 -0.06 0.44 0.05 -0.04 1.46 1.84 2k6xA12 LYS 45 HG3 -0.09 0.01 -0.14 -0.04 1.46 1.20 2k6xA12 LYS 45 HD2 -0.05 -0.02 -0.05 -0.04 1.69 1.52 2k6xA12 LYS 45 HD3 -0.05 -0.05 -0.05 -0.04 1.68 1.50 2k6xA12 LYS 45 HE2 -0.06 0.07 0.05 -0.04 2.99 3.00 2k6xA12 LYS 45 HE3 -0.04 -0.05 -0.00 -0.04 2.99 2.86 2k6xA12 GLY 46 H -0.09 0.31 -0.58 -0.55 8.43 7.53 2k6xA12 GLY 46 HA2 -0.25 0.01 0.28 -0.51 4.01 3.54 2k6xA12 GLY 46 HA3 -0.19 0.01 0.62 -0.51 4.01 3.94 2k6xA12 TYR 47 H 0.02 0.24 0.12 -0.55 8.29 8.12 2k6xA12 TYR 47 HA -0.01 0.21 0.92 -0.75 4.56 4.94 2k6xA12 TYR 47 HB2 -0.01 -0.06 -0.07 -0.04 3.06 2.88 2k6xA12 TYR 47 HB3 -0.00 -0.05 -0.05 -0.04 2.98 2.83 2k6xA12 TYR 47 HD2 -0.01 -0.03 -0.04 -0.04 7.15 7.04 2k6xA12 TYR 47 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.77 2k6xA12 ILE 48 H 0.15 0.18 0.09 -0.55 8.25 8.12 2k6xA12 ILE 48 HA 0.05 0.18 0.67 -0.75 4.18 4.32 2k6xA12 ILE 48 HB 0.05 -0.19 0.15 -0.04 1.89 1.86 2k6xA12 ILE 48 HG12 0.05 0.06 0.03 -0.04 1.49 1.59 2k6xA12 ILE 48 HG13 0.08 0.04 0.14 -0.04 1.21 1.43 2k6xA12 ILE 48 HG23 0.03 0.04 0.06 -0.04 0.93 1.02 2k6xA12 ILE 48 HD13 0.08 -0.03 0.09 -0.04 0.88 0.98 2k6xA12 THR 49 H 0.05 0.49 0.17 -0.55 8.28 8.44 2k6xA12 THR 49 HA 0.08 0.47 0.80 -0.75 4.39 4.99 2k6xA12 THR 49 HB 0.05 0.10 -0.30 -0.04 4.32 4.12 2k6xA12 THR 49 HG23 0.06 -0.10 -0.16 -0.04 1.22 0.98 2k6xA12 TYR 50 H 0.17 0.38 0.20 -0.55 8.29 8.49 2k6xA12 TYR 50 HA -0.00 0.07 0.40 -0.75 4.56 4.27 2k6xA12 TYR 50 HB2 0.02 0.03 0.23 -0.04 3.06 3.30 2k6xA12 TYR 50 HB3 0.02 0.13 0.12 -0.04 2.98 3.21 2k6xA12 TYR 50 HD2 0.03 0.03 -0.03 -0.04 7.15 7.13 2k6xA12 TYR 50 HE2 0.08 0.00 -0.02 -0.04 6.85 6.88 2k6xA12 GLU 51 H 0.07 0.09 -0.27 -0.55 8.60 7.95 2k6xA12 GLU 51 HA -0.08 0.12 0.48 -0.75 4.29 4.06 2k6xA12 GLU 51 HB2 0.01 -0.04 -0.01 -0.04 2.09 2.01 2k6xA12 GLU 51 HB3 -0.01 0.08 -0.02 -0.04 1.99 2.01 2k6xA12 GLU 51 HG2 0.08 -0.05 0.00 -0.04 2.34 2.33 2k6xA12 GLU 51 HG3 0.03 0.05 -0.00 -0.04 2.34 2.37 2k6xA12 ASP 52 H -0.02 0.05 -0.31 -0.55 8.40 7.58 2k6xA12 ASP 52 HA -0.07 0.14 0.55 -0.75 4.63 4.49 2k6xA12 ASP 52 HB2 0.01 -0.03 0.20 -0.04 2.71 2.85 2k6xA12 ASP 52 HB3 -0.03 0.16 0.15 -0.04 2.70 2.94 2k6xA12 ILE 53 H -0.14 0.39 -0.13 -0.55 8.25 7.82 2k6xA12 ILE 53 HA -0.20 0.09 0.51 -0.75 4.18 3.82 2k6xA12 ILE 53 HB -0.43 0.19 0.19 -0.04 1.89 1.80 2k6xA12 ILE 53 HG12 -0.03 0.24 -0.03 -0.04 1.49 1.63 2k6xA12 ILE 53 HG13 0.05 -0.06 -0.08 -0.04 1.21 1.08 2k6xA12 ILE 53 HG23 -0.12 -0.02 -0.14 -0.04 0.93 0.61 2k6xA12 ILE 53 HD13 -0.01 -0.04 -0.13 -0.04 0.88 0.66 2k6xA12 ASP 54 H -0.48 0.56 -0.11 -0.55 8.40 7.82 2k6xA12 ASP 54 HA -1.38 -0.02 0.42 -0.75 4.63 2.90 2k6xA12 ASP 54 HB2 -0.37 -0.05 0.13 -0.04 2.71 2.39 2k6xA12 ASP 54 HB3 -0.27 0.15 0.20 -0.04 2.70 2.74 2k6xA12 LYS 55 H -0.30 0.25 -0.48 -0.55 8.42 7.34 2k6xA12 LYS 55 HA -0.14 0.05 0.42 -0.75 4.32 3.89 2k6xA12 LYS 55 HB2 -0.07 -0.05 0.11 -0.04 1.87 1.82 2k6xA12 LYS 55 HB3 -0.11 0.08 0.15 -0.04 1.79 1.87 2k6xA12 LYS 55 HG2 -0.12 0.42 0.00 -0.04 1.46 1.73 2k6xA12 LYS 55 HG3 -0.07 0.00 -0.12 -0.04 1.46 1.23 2k6xA12 LYS 55 HD2 -0.05 -0.16 0.01 -0.04 1.69 1.45 2k6xA12 LYS 55 HD3 -0.04 0.03 -0.02 -0.04 1.68 1.60 2k6xA12 LYS 55 HE2 -0.03 0.07 0.02 -0.04 2.99 3.00 2k6xA12 LYS 55 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 2k6xA12 ALA 56 H -0.38 0.15 -0.75 -0.55 8.40 6.88 2k6xA12 ALA 56 HA -0.10 0.07 0.42 -0.75 4.34 3.98 2k6xA12 ALA 56 HB3 -0.15 0.01 0.01 -0.04 1.41 1.24 2k6xA12 PHE 57 H -0.41 0.22 -0.43 -0.55 8.34 7.17 2k6xA12 PHE 57 HA -0.06 -0.17 0.19 -0.75 4.62 3.83 2k6xA12 PHE 57 HB2 -0.04 0.12 0.06 -0.04 3.15 3.24 2k6xA12 PHE 57 HB3 -0.03 -0.10 0.06 -0.04 3.06 2.95 2k6xA12 PHE 57 HD2 -0.06 -0.01 -0.02 -0.04 7.28 7.15 2k6xA12 PHE 57 HE2 0.01 -0.08 -0.03 -0.04 7.38 7.24 2k6xA12 PHE 57 HZ -0.04 -0.09 -0.08 -0.04 7.32 7.07 2k6xA12 PRO 58 HA 0.08 -0.03 0.38 -0.51 4.44 4.36 2k6xA12 PRO 58 HB2 0.01 0.07 0.01 -0.04 2.28 2.34 2k6xA12 PRO 58 HB3 0.00 -0.04 0.10 -0.04 2.02 2.04 2k6xA12 PRO 58 HG2 0.01 -0.00 0.10 -0.04 2.03 2.09 2k6xA12 PRO 58 HG3 0.02 -0.02 0.06 -0.04 2.03 2.05 2k6xA12 PRO 58 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 2k6xA12 PRO 58 HD3 0.04 0.14 0.43 -0.04 3.65 4.22 2k6xA12 PRO 59 HA -0.06 0.30 0.58 -0.51 4.44 4.75 2k6xA12 PRO 59 HB2 -0.68 -0.23 0.15 -0.04 2.28 1.47 2k6xA12 PRO 59 HB3 -0.04 0.15 -0.02 -0.04 2.02 2.07 2k6xA12 PRO 59 HG2 -0.07 -0.06 0.01 -0.04 2.03 1.86 2k6xA12 PRO 59 HG3 0.14 0.10 0.01 -0.04 2.03 2.24 2k6xA12 PRO 59 HD2 -0.03 0.09 0.04 -0.04 3.68 3.74 2k6xA12 PRO 59 HD3 -0.05 0.09 0.22 -0.04 3.65 3.87 2k6xA12 ASP 60 H -0.35 0.12 0.09 -0.55 8.40 7.71 2k6xA12 ASP 60 HA -0.06 0.27 0.59 -0.75 4.63 4.67 2k6xA12 ASP 60 HB2 -0.12 -0.06 0.03 -0.04 2.71 2.52 2k6xA12 ASP 60 HB3 -0.05 0.01 0.13 -0.04 2.70 2.75 2k6xA12 PHE 61 H -0.20 0.08 -0.44 -0.55 8.34 7.23 2k6xA12 PHE 61 HA 0.05 -0.04 0.25 -0.75 4.62 4.13 2k6xA12 PHE 61 HB2 0.00 0.08 0.00 -0.04 3.15 3.20 2k6xA12 PHE 61 HB3 0.09 -0.07 -0.27 -0.04 3.06 2.77 2k6xA12 PHE 61 HD2 -0.02 0.04 -0.03 -0.04 7.28 7.22 2k6xA12 PHE 61 HE2 0.11 0.03 -0.04 -0.04 7.38 7.44 2k6xA12 PHE 61 HZ 0.28 0.03 -0.05 -0.04 7.32 7.53 2k6xA12 GLU 62 H 0.17 0.14 0.24 -0.55 8.60 8.61 2k6xA12 GLU 62 HA 0.07 0.20 0.75 -0.75 4.29 4.55 2k6xA12 GLU 62 HB2 0.07 -0.07 0.09 -0.04 2.09 2.13 2k6xA12 GLU 62 HB3 0.04 0.00 0.10 -0.04 1.99 2.10 2k6xA12 GLU 62 HG2 0.03 -0.00 0.05 -0.04 2.34 2.38 2k6xA12 GLU 62 HG3 0.05 0.14 -0.01 -0.04 2.34 2.48 2k6xA12 GLY 63 H 0.15 0.05 -0.09 -0.55 8.43 8.00 2k6xA12 GLY 63 HA2 0.05 0.11 0.40 -0.51 4.01 4.06 2k6xA12 GLY 63 HA3 0.02 0.05 0.29 -0.51 4.01 3.86 2k6xA12 PHE 64 H 0.06 0.23 0.09 -0.55 8.34 8.16 2k6xA12 PHE 64 HA -0.45 0.14 0.92 -0.75 4.62 4.48 2k6xA12 PHE 64 HB2 -0.46 0.03 -0.02 -0.04 3.15 2.65 2k6xA12 PHE 64 HB3 -0.22 0.04 0.05 -0.04 3.06 2.89 2k6xA12 PHE 64 HD2 -1.02 -0.01 -0.13 -0.04 7.28 6.08 2k6xA12 PHE 64 HE2 -0.13 0.00 -0.09 -0.04 7.38 7.12 2k6xA12 PHE 64 HZ -0.01 0.01 -0.06 -0.04 7.32 7.22 2k6xA12 ASP 65 H -1.20 0.23 0.21 -0.55 8.40 7.10 2k6xA12 ASP 65 HA -0.25 0.23 0.68 -0.75 4.63 4.53 2k6xA12 ASP 65 HB2 -0.19 0.18 -0.28 -0.04 2.71 2.38 2k6xA12 ASP 65 HB3 -0.26 -0.12 -0.00 -0.04 2.70 2.27 2k6xA12 THR 66 H -0.17 0.28 0.17 -0.55 8.28 8.01 2k6xA12 THR 66 HA -0.15 0.13 0.48 -0.75 4.39 4.10 2k6xA12 THR 66 HB -0.07 0.04 0.02 -0.04 4.32 4.27 2k6xA12 THR 66 HG23 -0.01 0.02 0.06 -0.04 1.22 1.25 2k6xA12 ASN 67 H -0.18 0.08 -0.27 -0.55 8.53 7.61 2k6xA12 ASN 67 HA -0.12 0.13 0.35 -0.75 4.76 4.37 2k6xA12 ASN 67 HB2 -0.14 0.07 0.07 -0.04 2.88 2.84 2k6xA12 ASN 67 HB3 -0.16 -0.04 0.02 -0.04 2.79 2.57 2k6xA12 ASN 67 HD21 -0.10 -0.00 -0.08 -0.04 7.03 6.81 2k6xA12 ASN 67 HD22 -0.11 0.01 -0.08 -0.04 7.74 7.52 2k6xA12 LEU 68 H -0.27 0.23 -0.35 -0.55 8.37 7.43 2k6xA12 LEU 68 HA -0.09 0.04 0.34 -0.75 4.35 3.89 2k6xA12 LEU 68 HB2 -0.26 -0.04 0.12 -0.04 1.64 1.42 2k6xA12 LEU 68 HB3 -0.47 0.24 0.16 -0.04 1.64 1.52 2k6xA12 LEU 68 HG 0.02 0.01 -0.29 -0.04 1.64 1.33 2k6xA12 LEU 68 HD13 0.08 -0.01 -0.00 -0.04 0.93 0.95 2k6xA12 LEU 68 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 2k6xA12 ILE 69 H -0.14 0.27 -0.34 -0.55 8.25 7.49 2k6xA12 ILE 69 HA -0.01 0.05 0.34 -0.75 4.18 3.80 2k6xA12 ILE 69 HB -0.00 0.17 0.17 -0.04 1.89 2.19 2k6xA12 ILE 69 HG12 -0.06 -0.03 0.12 -0.04 1.49 1.48 2k6xA12 ILE 69 HG13 0.10 0.02 0.05 -0.04 1.21 1.34 2k6xA12 ILE 69 HG23 0.06 0.00 -0.04 -0.04 0.93 0.91 2k6xA12 ILE 69 HD13 0.24 -0.00 -0.03 -0.04 0.88 1.05 2k6xA12 GLU 70 H -0.03 0.33 -0.18 -0.55 8.60 8.17 2k6xA12 GLU 70 HA 0.09 0.07 0.48 -0.75 4.29 4.18 2k6xA12 GLU 70 HB2 -0.03 0.10 0.09 -0.04 2.09 2.20 2k6xA12 GLU 70 HB3 0.00 0.00 0.07 -0.04 1.99 2.02 2k6xA12 GLU 70 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 2k6xA12 GLU 70 HG3 -0.04 0.13 0.12 -0.04 2.34 2.51 2k6xA12 ARG 71 H -0.03 0.48 -0.16 -0.55 8.46 8.19 2k6xA12 ARG 71 HA 0.02 0.04 0.31 -0.75 4.34 3.95 2k6xA12 ARG 71 HB2 -0.03 0.02 0.12 -0.04 1.90 1.97 2k6xA12 ARG 71 HB3 0.00 -0.05 -0.00 -0.04 1.80 1.71 2k6xA12 ARG 71 HG2 -0.07 0.35 -0.06 -0.04 1.67 1.85 2k6xA12 ARG 71 HG3 -0.02 -0.11 -0.08 -0.04 1.67 1.42 2k6xA12 ARG 71 HD2 0.03 0.02 -0.01 -0.04 3.22 3.21 2k6xA12 ARG 71 HD3 -0.01 -0.05 -0.14 -0.04 3.22 2.99 2k6xA12 ILE 72 H -0.02 0.68 -0.16 -0.55 8.25 8.20 2k6xA12 ILE 72 HA -0.00 0.00 0.40 -0.75 4.18 3.83 2k6xA12 ILE 72 HB -0.16 0.11 0.12 -0.04 1.89 1.92 2k6xA12 ILE 72 HG12 0.05 -0.06 0.01 -0.04 1.49 1.44 2k6xA12 ILE 72 HG13 0.02 0.29 0.04 -0.04 1.21 1.52 2k6xA12 ILE 72 HG23 -0.07 -0.01 -0.18 -0.04 0.93 0.63 2k6xA12 ILE 72 HD13 0.14 -0.02 -0.08 -0.04 0.88 0.87 2k6xA12 HIS 73 H -0.06 0.39 -0.17 -0.55 8.41 8.03 2k6xA12 HIS 73 HA 0.02 0.05 0.40 -0.75 4.63 4.34 2k6xA12 HIS 73 HB2 -0.00 0.12 0.17 -0.04 3.26 3.51 2k6xA12 HIS 73 HB3 0.00 -0.02 0.03 -0.04 3.20 3.17 2k6xA12 HIS 73 HD2 -0.01 -0.00 0.01 -0.04 6.97 6.93 2k6xA12 HIS 73 HE1 -0.08 -0.03 -0.01 -0.04 7.75 7.58 2k6xA12 GLU 74 H 0.09 0.50 -0.17 -0.55 8.60 8.48 2k6xA12 GLU 74 HA 0.07 0.03 0.49 -0.75 4.29 4.12 2k6xA12 GLU 74 HB2 0.05 0.09 0.18 -0.04 2.09 2.38 2k6xA12 GLU 74 HB3 0.06 -0.04 0.02 -0.04 1.99 1.99 2k6xA12 GLU 74 HG2 0.04 -0.04 0.05 -0.04 2.34 2.35 2k6xA12 GLU 74 HG3 0.05 0.23 0.04 -0.04 2.34 2.61 2k6xA12 GLU 75 H 0.05 0.67 -0.12 -0.55 8.60 8.66 2k6xA12 GLU 75 HA 0.12 -0.06 0.34 -0.75 4.29 3.94 2k6xA12 GLU 75 HB2 0.03 0.20 0.17 -0.04 2.09 2.45 2k6xA12 GLU 75 HB3 0.03 -0.08 0.02 -0.04 1.99 1.92 2k6xA12 GLU 75 HG2 0.03 0.15 0.09 -0.04 2.34 2.57 2k6xA12 GLU 75 HG3 -0.03 -0.06 0.00 -0.04 2.34 2.22 2k6xA12 LEU 76 H 0.07 0.39 -0.45 -0.55 8.37 7.83 2k6xA12 LEU 76 HA 0.06 0.24 0.56 -0.75 4.35 4.45 2k6xA12 LEU 76 HB2 0.08 0.16 0.20 -0.04 1.64 2.04 2k6xA12 LEU 76 HB3 0.06 -0.03 0.06 -0.04 1.64 1.70 2k6xA12 LEU 76 HG 0.05 0.29 0.12 -0.04 1.64 2.05 2k6xA12 LEU 76 HD13 0.13 -0.04 0.02 -0.04 0.93 1.00 2k6xA12 LEU 76 HD23 0.04 -0.04 -0.10 -0.04 0.89 0.76 2k6xA12 GLU 77 H 0.06 0.37 -0.03 -0.55 8.60 8.46 2k6xA12 GLU 77 HA 0.04 0.13 0.63 -0.75 4.29 4.33 2k6xA12 GLU 77 HB2 0.03 -0.03 0.09 -0.04 2.09 2.13 2k6xA12 GLU 77 HB3 0.04 0.04 0.22 -0.04 1.99 2.26 2k6xA12 GLU 77 HG2 0.02 0.04 -0.33 -0.04 2.34 2.04 2k6xA12 GLU 77 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.29 2k6xA12 LYS 78 H 0.06 0.79 0.20 -0.55 8.42 8.91 2k6xA12 LYS 78 HA 0.02 0.04 0.31 -0.75 4.32 3.93 2k6xA12 LYS 78 HB2 0.05 -0.04 0.07 -0.04 1.87 1.90 2k6xA12 LYS 78 HB3 0.09 -0.00 -0.10 -0.04 1.79 1.73 2k6xA12 LYS 78 HG2 0.07 0.03 -0.31 -0.04 1.46 1.21 2k6xA12 LYS 78 HG3 0.03 -0.01 -0.02 -0.04 1.46 1.42 2k6xA12 LYS 78 HD2 0.12 -0.05 -0.14 -0.04 1.69 1.58 2k6xA12 LYS 78 HD3 0.09 -0.02 -0.09 -0.04 1.68 1.62 2k6xA12 LYS 78 HE2 0.05 0.01 -0.03 -0.04 2.99 2.98 2k6xA12 LYS 78 HE3 0.06 -0.00 -0.04 -0.04 2.99 2.96 2k6xA12 HIS 79 H 0.14 0.17 -0.06 -0.55 8.41 8.12 2k6xA12 HIS 79 HA 0.02 0.17 0.85 -0.75 4.63 4.91 2k6xA12 HIS 79 HB2 0.02 -0.12 0.16 -0.04 3.26 3.29 2k6xA12 HIS 79 HB3 0.02 -0.01 -0.04 -0.04 3.20 3.12 2k6xA12 HIS 79 HD2 0.02 -0.04 -0.09 -0.04 6.97 6.81 2k6xA12 HIS 79 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 2k6xA12 GLY 80 H 0.09 0.23 -0.20 -0.55 8.43 8.01 2k6xA12 GLY 80 HA2 0.05 0.23 0.35 -0.51 4.01 4.12 2k6xA12 GLY 80 HA3 0.05 0.09 0.83 -0.51 4.01 4.47 2k6xA12 ILE 81 H 0.09 0.32 0.06 -0.55 8.25 8.17 2k6xA12 ILE 81 HA 0.05 0.08 0.51 -0.75 4.18 4.07 2k6xA12 ILE 81 HB 0.04 -0.02 -0.05 -0.04 1.89 1.82 2k6xA12 ILE 81 HG12 0.03 0.05 -0.10 -0.04 1.49 1.43 2k6xA12 ILE 81 HG13 0.02 0.01 0.01 -0.04 1.21 1.21 2k6xA12 ILE 81 HG23 0.04 -0.02 -0.43 -0.04 0.93 0.48 2k6xA12 ILE 81 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.66 2k6xA12 ASN 82 H 0.03 0.14 0.15 -0.55 8.53 8.31 2k6xA12 ASN 82 HA 0.04 0.21 1.02 -0.75 4.76 5.28 2k6xA12 ASN 82 HB2 0.03 -0.02 0.12 -0.04 2.88 2.97 2k6xA12 ASN 82 HB3 0.03 -0.05 -0.03 -0.04 2.79 2.70 2k6xA12 ASN 82 HD21 0.03 0.03 -0.03 -0.04 7.03 7.02 2k6xA12 ASN 82 HD22 0.03 -0.06 -0.00 -0.04 7.74 7.67 2k6xA12 ILE 83 H 0.04 0.29 0.09 -0.55 8.25 8.13 2k6xA12 ILE 83 HA 0.05 0.04 0.44 -0.75 4.18 3.95 2k6xA12 ILE 83 HB 0.04 0.14 -0.22 -0.04 1.89 1.81 2k6xA12 ILE 83 HG12 0.09 -0.04 -0.24 -0.04 1.49 1.26 2k6xA12 ILE 83 HG13 0.08 0.15 -0.35 -0.04 1.21 1.05 2k6xA12 ILE 83 HG23 0.04 -0.01 -0.24 -0.04 0.93 0.68 2k6xA12 ILE 83 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.75 2k6xA12 VAL 84 H 0.06 0.69 0.08 -0.55 8.24 8.52 2k6xA12 VAL 84 HA 0.05 0.17 0.92 -0.75 4.13 4.51 2k6xA12 VAL 84 HB 0.04 0.27 0.27 -0.04 2.12 2.66 2k6xA12 VAL 84 HG13 0.03 -0.12 -0.03 -0.04 0.97 0.80 2k6xA12 VAL 84 HG23 0.02 -0.01 0.09 -0.04 0.95 1.01 2k6xA12 GLU 85 H 0.04 0.19 0.25 -0.55 8.60 8.53 2k6xA12 GLU 85 HA 0.09 0.13 0.80 -0.75 4.29 4.56 2k6xA12 GLU 85 HB2 0.03 0.02 0.15 -0.04 2.09 2.25 2k6xA12 GLU 85 HB3 -0.00 0.05 0.11 -0.04 1.99 2.11 2k6xA12 GLU 85 HG2 0.05 0.03 -0.06 -0.04 2.34 2.31 2k6xA12 GLU 85 HG3 0.07 0.03 -0.03 -0.04 2.34 2.37 2k6xA12 ASN 86 H 0.03 0.04 0.09 -0.55 8.53 8.15 2k6xA12 ASN 86 HA 0.01 0.05 0.27 -0.75 4.76 4.34 2k6xA12 ASN 86 HB2 0.04 -0.16 -0.24 -0.04 2.88 2.48 2k6xA12 ASN 86 HB3 0.05 0.21 0.25 -0.04 2.79 3.26 2k6xA12 ASN 86 HD21 0.03 0.01 0.03 -0.04 7.03 7.05 2k6xA12 ASN 86 HD22 0.00 0.03 0.03 -0.04 7.74 7.76 2k6xA12 GLU 87 H 0.02 -0.11 -0.46 -0.55 8.60 7.50 2k6xA12 GLU 87 HA 0.01 0.27 0.84 -0.75 4.29 4.65 2k6xA12 GLU 87 HB2 0.00 0.05 -0.07 -0.04 2.09 2.03 2k6xA12 GLU 87 HB3 -0.00 -0.10 0.01 -0.04 1.99 1.86 2k6xA12 GLU 87 HG2 -0.01 0.07 -0.37 -0.04 2.34 1.99 2k6xA12 GLU 87 HG3 -0.00 0.06 -0.00 -0.04 2.34 2.35 2k6xA12 PRO 88 HA -0.00 0.08 0.72 -0.51 4.44 4.73 2k6xA12 PRO 88 HB2 -0.00 -0.21 -0.00 -0.04 2.28 2.03 2k6xA12 PRO 88 HB3 -0.00 0.06 0.08 -0.04 2.02 2.12 2k6xA12 PRO 88 HG2 -0.00 0.14 0.05 -0.04 2.03 2.18 2k6xA12 PRO 88 HG3 -0.00 0.08 0.08 -0.04 2.03 2.15 2k6xA12 PRO 88 HD2 0.00 0.12 0.24 -0.04 3.68 3.99 2k6xA12 PRO 88 HD3 0.00 0.30 0.24 -0.04 3.65 4.15 2k6xA12 GLU 89 H -0.01 0.13 0.16 -0.55 8.60 8.34 2k6xA12 GLU 89 HA -0.01 0.25 0.76 -0.75 4.29 4.53 2k6xA12 GLU 89 HB2 -0.02 0.03 0.10 -0.04 2.09 2.16 2k6xA12 GLU 89 HB3 -0.02 0.05 -0.01 -0.04 1.99 1.97 2k6xA12 GLU 89 HG2 -0.01 -0.03 0.08 -0.04 2.34 2.34 2k6xA12 GLU 89 HG3 -0.01 0.01 -0.19 -0.04 2.34 2.11 2k6xA12 GLU 90 H -0.01 -0.05 -0.02 -0.55 8.60 7.98 2k6xA12 GLU 90 HA -0.01 0.19 0.68 -0.75 4.29 4.40 2k6xA12 GLU 90 HB2 -0.00 0.08 0.04 -0.04 2.09 2.16 2k6xA12 GLU 90 HB3 -0.00 0.05 0.09 -0.04 1.99 2.09 2k6xA12 GLU 90 HG2 -0.00 -0.11 0.16 -0.04 2.34 2.34 2k6xA12 GLU 90 HG3 -0.00 -0.17 0.15 -0.04 2.34 2.27 2k6xA12 GLU 91 H -0.00 0.07 -0.04 -0.55 8.60 8.08 2k6xA12 GLU 91 HA -0.00 0.11 0.48 -0.75 4.29 4.12 2k6xA12 GLU 91 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.11 2k6xA12 GLU 91 HB3 -0.00 0.01 0.19 -0.04 1.99 2.14 2k6xA12 GLU 91 HG2 -0.00 0.05 0.00 -0.04 2.34 2.35 2k6xA12 GLU 91 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.31 2k6xA12 GLU 92 H -0.00 0.32 -0.04 -0.55 8.60 8.33 2k6xA12 GLU 92 HA -0.00 0.15 0.51 -0.75 4.29 4.20 2k6xA12 GLU 92 HB2 -0.00 0.14 -0.24 -0.04 2.09 1.95 2k6xA12 GLU 92 HB3 -0.01 -0.06 -0.17 -0.04 1.99 1.71 2k6xA12 GLU 92 HG2 -0.01 0.00 -0.05 -0.04 2.34 2.24 2k6xA12 GLU 92 HG3 -0.01 -0.00 -0.25 -0.04 2.34 2.04 2k6xA12 ILE 93 H -0.01 0.20 0.08 -0.55 8.25 7.97 2k6xA12 ILE 93 HA -0.00 0.16 0.69 -0.75 4.18 4.27 2k6xA12 ILE 93 HB -0.01 0.02 0.11 -0.04 1.89 1.97 2k6xA12 ILE 93 HG12 -0.00 -0.03 -0.27 -0.04 1.49 1.15 2k6xA12 ILE 93 HG13 -0.00 0.03 0.04 -0.04 1.21 1.22 2k6xA12 ILE 93 HG23 -0.01 0.01 0.15 -0.04 0.93 1.04 2k6xA12 ILE 93 HD13 -0.01 -0.00 -0.00 -0.04 0.88 0.83 2k6xA12 SER 94 H -0.00 0.16 0.13 -0.55 8.46 8.20 2k6xA12 SER 94 HA -0.00 0.04 0.34 -0.75 4.49 4.11 2k6xA12 SER 94 HB2 -0.00 0.19 -0.19 -0.04 3.95 3.91 2k6xA12 SER 94 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.95 2k6xA12 ALA 95 H -0.00 0.07 0.02 -0.55 8.40 7.94 2k6xA12 ALA 95 HA -0.00 0.22 0.87 -0.75 4.34 4.68 2k6xA12 ALA 95 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.34 2k6xA12 GLY 96 H -0.00 0.12 0.05 -0.55 8.43 8.05 2k6xA12 GLY 96 HA2 -0.00 0.25 0.75 -0.51 4.01 4.50 2k6xA12 GLY 96 HA3 -0.00 0.06 0.16 -0.51 4.01 3.72