============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 22 0.900 12.191 17.400 -7.826 -99.200 -91.000 HIS 35 0.900 5.727 9.900 -7.752 -99.200 -91.000 TYR 74 0.840 -10.860 -8.414 2.360 -99.200 -91.000 TYR 81 0.840 -4.696 -10.713 8.602 -99.200 -91.000 PHE 112 1.000 -22.354 -28.060 0.202 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6bA17 GLY 0 HA2 0.00 0.03 0.20 -0.51 4.01 3.73 2k6bA17 GLY 0 HA3 0.00 -0.02 0.19 -0.51 4.01 3.67 2k6bA17 SER 1 H 0.00 0.19 0.08 -0.55 8.46 8.18 2k6bA17 SER 1 HA 0.00 0.14 0.47 -0.75 4.49 4.35 2k6bA17 SER 1 HB2 0.00 0.07 0.14 -0.04 3.95 4.12 2k6bA17 SER 1 HB3 0.00 -0.07 0.19 -0.04 3.93 4.01 2k6bA17 ALA 2 H 0.00 0.46 -0.66 -0.55 8.40 7.65 2k6bA17 ALA 2 HA 0.00 0.07 0.24 -0.75 4.34 3.90 2k6bA17 ALA 2 HB3 0.00 0.04 0.03 -0.04 1.41 1.44 2k6bA17 ASP 3 H 0.00 0.17 -0.10 -0.55 8.40 7.92 2k6bA17 ASP 3 HA 0.00 0.17 0.63 -0.75 4.63 4.68 2k6bA17 ASP 3 HB2 0.00 0.06 0.09 -0.04 2.71 2.82 2k6bA17 ASP 3 HB3 0.00 -0.00 0.10 -0.04 2.70 2.76 2k6bA17 GLU 4 H 0.00 0.05 -0.18 -0.55 8.60 7.92 2k6bA17 GLU 4 HA 0.00 0.07 0.35 -0.75 4.29 3.95 2k6bA17 GLU 4 HB2 0.00 0.04 0.19 -0.04 2.09 2.28 2k6bA17 GLU 4 HB3 0.00 0.05 0.01 -0.04 1.99 2.01 2k6bA17 GLU 4 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 2k6bA17 GLU 4 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 2k6bA17 GLU 5 H 0.00 0.79 -0.04 -0.55 8.60 8.81 2k6bA17 GLU 5 HA 0.00 0.04 0.36 -0.75 4.29 3.93 2k6bA17 GLU 5 HB2 0.00 -0.00 0.04 -0.04 2.09 2.09 2k6bA17 GLU 5 HB3 0.00 -0.01 0.10 -0.04 1.99 2.04 2k6bA17 GLU 5 HG2 0.00 0.14 0.12 -0.04 2.34 2.56 2k6bA17 GLU 5 HG3 0.00 0.03 -0.05 -0.04 2.34 2.28 2k6bA17 LEU 6 H 0.00 0.26 -0.42 -0.55 8.37 7.67 2k6bA17 LEU 6 HA 0.00 0.07 0.44 -0.75 4.35 4.11 2k6bA17 LEU 6 HB2 0.00 0.06 0.15 -0.04 1.64 1.82 2k6bA17 LEU 6 HB3 0.00 0.11 0.20 -0.04 1.64 1.91 2k6bA17 LEU 6 HG 0.00 -0.02 -0.08 -0.04 1.64 1.50 2k6bA17 LEU 6 HD13 0.00 -0.01 0.07 -0.04 0.93 0.95 2k6bA17 LEU 6 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 2k6bA17 GLU 7 H 0.00 0.61 -0.03 -0.55 8.60 8.63 2k6bA17 GLU 7 HA 0.00 0.03 0.47 -0.75 4.29 4.04 2k6bA17 GLU 7 HB2 0.00 0.04 0.11 -0.04 2.09 2.20 2k6bA17 GLU 7 HB3 0.00 0.06 0.17 -0.04 1.99 2.18 2k6bA17 GLU 7 HG2 0.00 -0.02 -0.15 -0.04 2.34 2.13 2k6bA17 GLU 7 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 2k6bA17 ALA 8 H 0.00 0.75 -0.06 -0.55 8.40 8.55 2k6bA17 ALA 8 HA 0.00 -0.01 0.38 -0.75 4.34 3.96 2k6bA17 ALA 8 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2k6bA17 LEU 9 H 0.00 0.47 -0.30 -0.55 8.37 8.00 2k6bA17 LEU 9 HA 0.00 0.01 0.44 -0.75 4.35 4.05 2k6bA17 LEU 9 HB2 0.00 0.11 0.19 -0.04 1.64 1.91 2k6bA17 LEU 9 HB3 0.00 0.20 0.26 -0.04 1.64 2.06 2k6bA17 LEU 9 HG 0.00 -0.04 0.05 -0.04 1.64 1.61 2k6bA17 LEU 9 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2k6bA17 LEU 9 HD23 0.00 -0.01 -0.17 -0.04 0.89 0.67 2k6bA17 ARG 10 H 0.00 0.56 -0.08 -0.55 8.46 8.39 2k6bA17 ARG 10 HA 0.01 0.01 0.37 -0.75 4.34 3.97 2k6bA17 ARG 10 HB2 0.01 0.11 0.28 -0.04 1.90 2.25 2k6bA17 ARG 10 HB3 0.01 -0.02 0.06 -0.04 1.80 1.80 2k6bA17 ARG 10 HG2 0.01 -0.05 0.08 -0.04 1.67 1.66 2k6bA17 ARG 10 HG3 0.00 0.32 0.15 -0.04 1.67 2.10 2k6bA17 ARG 10 HD2 0.01 -0.04 0.01 -0.04 3.22 3.15 2k6bA17 ARG 10 HD3 0.01 -0.03 0.02 -0.04 3.22 3.17 2k6bA17 ARG 11 H 0.00 0.78 0.01 -0.55 8.46 8.70 2k6bA17 ARG 11 HA 0.01 -0.00 0.34 -0.75 4.34 3.93 2k6bA17 ARG 11 HB2 0.00 0.07 0.13 -0.04 1.90 2.07 2k6bA17 ARG 11 HB3 0.00 -0.04 0.03 -0.04 1.80 1.75 2k6bA17 ARG 11 HG2 0.00 -0.05 0.03 -0.04 1.67 1.61 2k6bA17 ARG 11 HG3 0.00 0.08 0.09 -0.04 1.67 1.80 2k6bA17 ARG 11 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.09 2k6bA17 ARG 11 HD3 0.00 -0.01 -0.19 -0.04 3.22 2.99 2k6bA17 GLN 12 H 0.00 0.62 -0.19 -0.55 8.47 8.36 2k6bA17 GLN 12 HA 0.00 0.02 0.51 -0.75 4.36 4.14 2k6bA17 GLN 12 HB2 0.00 0.00 0.14 -0.04 2.15 2.26 2k6bA17 GLN 12 HB3 0.00 0.11 0.20 -0.04 2.02 2.29 2k6bA17 GLN 12 HG2 0.00 -0.01 -0.15 -0.04 2.40 2.20 2k6bA17 GLN 12 HG3 0.00 -0.04 0.06 -0.04 2.39 2.37 2k6bA17 GLN 12 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 2k6bA17 GLN 12 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 2k6bA17 ARG 13 H 0.00 0.65 -0.08 -0.55 8.46 8.48 2k6bA17 ARG 13 HA 0.00 0.00 0.32 -0.75 4.34 3.91 2k6bA17 ARG 13 HB2 0.00 0.04 0.13 -0.04 1.90 2.03 2k6bA17 ARG 13 HB3 0.00 0.09 0.14 -0.04 1.80 1.99 2k6bA17 ARG 13 HG2 -0.00 -0.03 0.01 -0.04 1.67 1.60 2k6bA17 ARG 13 HG3 0.00 -0.01 -0.07 -0.04 1.67 1.55 2k6bA17 ARG 13 HD2 -0.00 -0.04 0.09 -0.04 3.22 3.23 2k6bA17 ARG 13 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.20 2k6bA17 LEU 14 H 0.01 0.55 -0.29 -0.55 8.37 8.09 2k6bA17 LEU 14 HA 0.02 0.04 0.44 -0.75 4.35 4.09 2k6bA17 LEU 14 HB2 0.01 0.07 0.07 -0.04 1.64 1.75 2k6bA17 LEU 14 HB3 0.01 0.22 0.14 -0.04 1.64 1.97 2k6bA17 LEU 14 HG 0.01 -0.01 -0.22 -0.04 1.64 1.38 2k6bA17 LEU 14 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.87 2k6bA17 LEU 14 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.79 2k6bA17 ALA 15 H 0.01 0.45 -0.19 -0.55 8.40 8.12 2k6bA17 ALA 15 HA 0.01 0.01 0.41 -0.75 4.34 4.02 2k6bA17 ALA 15 HB3 0.00 0.03 0.13 -0.04 1.41 1.54 2k6bA17 GLU 16 H 0.00 0.44 -0.18 -0.55 8.60 8.31 2k6bA17 GLU 16 HA 0.00 0.03 0.36 -0.75 4.29 3.93 2k6bA17 GLU 16 HB2 0.00 0.10 0.13 -0.04 2.09 2.28 2k6bA17 GLU 16 HB3 -0.00 -0.05 0.04 -0.04 1.99 1.94 2k6bA17 GLU 16 HG2 0.00 0.29 0.04 -0.04 2.34 2.63 2k6bA17 GLU 16 HG3 0.00 -0.08 -0.06 -0.04 2.34 2.16 2k6bA17 LEU 17 H 0.00 0.35 -0.36 -0.55 8.37 7.81 2k6bA17 LEU 17 HA -0.00 0.04 0.58 -0.75 4.35 4.21 2k6bA17 LEU 17 HB2 0.00 0.15 0.17 -0.04 1.64 1.93 2k6bA17 LEU 17 HB3 0.01 0.08 0.16 -0.04 1.64 1.85 2k6bA17 LEU 17 HG -0.02 -0.05 0.04 -0.04 1.64 1.57 2k6bA17 LEU 17 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 2k6bA17 LEU 17 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 2k6bA17 GLN 18 H 0.01 0.33 -0.30 -0.55 8.47 7.95 2k6bA17 GLN 18 HA 0.01 0.04 0.27 -0.75 4.36 3.91 2k6bA17 GLN 18 HB2 0.00 0.09 -0.30 -0.04 2.15 1.90 2k6bA17 GLN 18 HB3 0.00 0.10 0.07 -0.04 2.02 2.16 2k6bA17 GLN 18 HG2 0.00 -0.07 0.18 -0.04 2.40 2.47 2k6bA17 GLN 18 HG3 0.00 0.00 0.09 -0.04 2.39 2.44 2k6bA17 GLN 18 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 2k6bA17 GLN 18 HE22 0.00 -0.04 0.04 -0.04 7.69 7.65 2k6bA17 ALA 19 H 0.02 0.20 -0.44 -0.55 8.40 7.64 2k6bA17 ALA 19 HA 0.02 0.12 0.73 -0.75 4.34 4.45 2k6bA17 ALA 19 HB3 0.02 0.02 -0.12 -0.04 1.41 1.29 2k6bA17 LYS 20 H 0.02 0.18 0.02 -0.55 8.42 8.08 2k6bA17 LYS 20 HA 0.03 0.09 0.52 -0.75 4.32 4.20 2k6bA17 LYS 20 HB2 -0.01 -0.04 0.03 -0.04 1.87 1.81 2k6bA17 LYS 20 HB3 0.00 0.05 0.04 -0.04 1.79 1.84 2k6bA17 LYS 20 HG2 -0.00 0.01 0.13 -0.04 1.46 1.56 2k6bA17 LYS 20 HG3 -0.02 -0.02 0.14 -0.04 1.46 1.52 2k6bA17 LYS 20 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 2k6bA17 LYS 20 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 2k6bA17 LYS 20 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2k6bA17 LYS 20 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 2k6bA17 HIS 21 H 0.09 0.41 0.11 -0.55 8.41 8.47 2k6bA17 HIS 21 HA -0.02 0.11 0.70 -0.75 4.63 4.67 2k6bA17 HIS 21 HB2 -0.02 0.06 -0.21 -0.04 3.26 3.05 2k6bA17 HIS 21 HB3 -0.01 0.04 0.17 -0.04 3.20 3.36 2k6bA17 HIS 21 HD2 -0.01 0.21 -0.07 -0.04 6.97 7.05 2k6bA17 HIS 21 HE1 -0.03 0.01 -0.08 -0.04 7.75 7.60 2k6bA17 GLY 22 H -0.05 0.19 -0.10 -0.55 8.43 7.92 2k6bA17 GLY 22 HA2 0.02 0.10 0.41 -0.51 4.01 4.02 2k6bA17 GLY 22 HA3 -0.01 0.03 0.26 -0.51 4.01 3.77 2k6bA17 ASP 23 H -0.01 0.01 -0.33 -0.55 8.40 7.53 2k6bA17 ASP 23 HA 0.04 0.14 0.47 -0.75 4.63 4.53 2k6bA17 ASP 23 HB2 0.01 0.05 0.05 -0.04 2.71 2.78 2k6bA17 ASP 23 HB3 0.20 -0.01 0.04 -0.04 2.70 2.89 2k6bA17 PRO 24 HA 0.03 0.18 0.58 -0.51 4.44 4.72 2k6bA17 PRO 24 HB2 0.01 -0.01 0.17 -0.04 2.28 2.42 2k6bA17 PRO 24 HB3 0.02 0.10 0.11 -0.04 2.02 2.20 2k6bA17 PRO 24 HG2 0.02 -0.00 0.05 -0.04 2.03 2.05 2k6bA17 PRO 24 HG3 0.02 0.10 0.12 -0.04 2.03 2.23 2k6bA17 PRO 24 HD2 0.03 0.02 0.18 -0.04 3.68 3.87 2k6bA17 PRO 24 HD3 0.03 0.35 0.40 -0.04 3.65 4.39 2k6bA17 GLY 25 H 0.05 0.09 -0.54 -0.55 8.43 7.48 2k6bA17 GLY 25 HA2 0.01 0.22 0.42 -0.51 4.01 4.15 2k6bA17 GLY 25 HA3 0.02 0.05 0.35 -0.51 4.01 3.92 2k6bA17 ASP 26 H -0.00 0.54 -0.62 -0.55 8.40 7.77 2k6bA17 ASP 26 HA -0.02 0.08 0.33 -0.75 4.63 4.27 2k6bA17 ASP 26 HB2 -0.01 0.04 -0.05 -0.04 2.71 2.66 2k6bA17 ASP 26 HB3 -0.00 0.20 0.02 -0.04 2.70 2.88 2k6bA17 ALA 27 H 0.00 0.50 -0.81 -0.55 8.40 7.55 2k6bA17 ALA 27 HA -0.02 0.05 0.30 -0.75 4.34 3.92 2k6bA17 ALA 27 HB3 0.10 0.04 0.01 -0.04 1.41 1.51 2k6bA17 ALA 28 H -0.16 0.06 -0.67 -0.55 8.40 7.07 2k6bA17 ALA 28 HA -1.33 0.07 0.41 -0.75 4.34 2.74 2k6bA17 ALA 28 HB3 -0.15 0.10 0.04 -0.04 1.41 1.36 2k6bA17 GLN 29 H -0.12 0.58 -0.13 -0.55 8.47 8.25 2k6bA17 GLN 29 HA -0.07 0.14 0.42 -0.75 4.36 4.09 2k6bA17 GLN 29 HB2 -0.03 0.00 0.09 -0.04 2.15 2.17 2k6bA17 GLN 29 HB3 -0.05 0.01 0.10 -0.04 2.02 2.04 2k6bA17 GLN 29 HG2 -0.04 0.25 0.12 -0.04 2.40 2.70 2k6bA17 GLN 29 HG3 -0.03 -0.03 -0.23 -0.04 2.39 2.06 2k6bA17 GLN 29 HE21 -0.02 -0.00 0.05 -0.04 6.97 6.95 2k6bA17 GLN 29 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 2k6bA17 GLN 30 H -0.09 0.21 -0.31 -0.55 8.47 7.74 2k6bA17 GLN 30 HA 0.00 0.06 0.45 -0.75 4.36 4.12 2k6bA17 GLN 30 HB2 -0.01 -0.02 0.09 -0.04 2.15 2.18 2k6bA17 GLN 30 HB3 -0.01 0.20 0.16 -0.04 2.02 2.33 2k6bA17 GLN 30 HG2 0.07 -0.01 -0.11 -0.04 2.40 2.30 2k6bA17 GLN 30 HG3 0.03 -0.01 0.05 -0.04 2.39 2.42 2k6bA17 GLN 30 HE21 0.06 0.01 -0.04 -0.04 6.97 6.96 2k6bA17 GLN 30 HE22 0.04 -0.00 -0.01 -0.04 7.69 7.68 2k6bA17 GLU 31 H -0.10 0.45 -0.20 -0.55 8.60 8.20 2k6bA17 GLU 31 HA 0.03 0.03 0.47 -0.75 4.29 4.07 2k6bA17 GLU 31 HB2 0.07 -0.02 0.08 -0.04 2.09 2.18 2k6bA17 GLU 31 HB3 -0.07 0.18 0.10 -0.04 1.99 2.16 2k6bA17 GLU 31 HG2 0.02 0.05 -0.17 -0.04 2.34 2.20 2k6bA17 GLU 31 HG3 -0.07 -0.06 0.06 -0.04 2.34 2.22 2k6bA17 ALA 32 H -0.04 0.24 -0.38 -0.55 8.40 7.68 2k6bA17 ALA 32 HA 0.01 0.08 0.46 -0.75 4.34 4.14 2k6bA17 ALA 32 HB3 -0.02 0.07 0.14 -0.04 1.41 1.56 2k6bA17 LYS 33 H 0.01 0.46 -0.18 -0.55 8.42 8.16 2k6bA17 LYS 33 HA 0.02 0.05 0.42 -0.75 4.32 4.05 2k6bA17 LYS 33 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 2k6bA17 LYS 33 HB3 0.03 0.12 0.17 -0.04 1.79 2.06 2k6bA17 LYS 33 HG2 0.00 -0.01 0.00 -0.04 1.46 1.42 2k6bA17 LYS 33 HG3 0.01 -0.04 -0.11 -0.04 1.46 1.28 2k6bA17 LYS 33 HD2 0.00 -0.03 0.10 -0.04 1.69 1.73 2k6bA17 LYS 33 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 2k6bA17 LYS 33 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2k6bA17 LYS 33 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 2k6bA17 HIS 34 H 0.12 0.56 -0.16 -0.55 8.41 8.38 2k6bA17 HIS 34 HA 0.00 -0.01 0.42 -0.75 4.63 4.29 2k6bA17 HIS 34 HB2 0.01 0.06 0.11 -0.04 3.26 3.40 2k6bA17 HIS 34 HB3 0.01 0.16 0.21 -0.04 3.20 3.53 2k6bA17 HIS 34 HD2 0.01 0.00 -0.31 -0.04 6.97 6.63 2k6bA17 HIS 34 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 2k6bA17 ARG 35 H 0.12 0.60 -0.22 -0.55 8.46 8.41 2k6bA17 ARG 35 HA 0.13 0.01 0.45 -0.75 4.34 4.18 2k6bA17 ARG 35 HB2 0.05 -0.04 0.08 -0.04 1.90 1.95 2k6bA17 ARG 35 HB3 0.06 0.01 0.10 -0.04 1.80 1.93 2k6bA17 ARG 35 HG2 0.04 0.19 0.23 -0.04 1.67 2.08 2k6bA17 ARG 35 HG3 0.03 -0.01 -0.08 -0.04 1.67 1.56 2k6bA17 ARG 35 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 2k6bA17 ARG 35 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.16 2k6bA17 GLU 36 H 0.04 0.34 -0.34 -0.55 8.60 8.10 2k6bA17 GLU 36 HA 0.01 0.05 0.49 -0.75 4.29 4.08 2k6bA17 GLU 36 HB2 0.01 0.15 0.21 -0.04 2.09 2.41 2k6bA17 GLU 36 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 2k6bA17 GLU 36 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 2k6bA17 GLU 36 HG3 0.01 0.39 0.15 -0.04 2.34 2.86 2k6bA17 ALA 37 H -0.00 0.62 -0.06 -0.55 8.40 8.42 2k6bA17 ALA 37 HA -0.02 0.02 0.45 -0.75 4.34 4.03 2k6bA17 ALA 37 HB3 -0.07 0.03 0.12 -0.04 1.41 1.45 2k6bA17 GLU 38 H -0.02 0.64 -0.13 -0.55 8.60 8.55 2k6bA17 GLU 38 HA -0.03 -0.04 0.30 -0.75 4.29 3.77 2k6bA17 GLU 38 HB2 0.08 0.04 0.10 -0.04 2.09 2.26 2k6bA17 GLU 38 HB3 0.05 0.17 0.18 -0.04 1.99 2.35 2k6bA17 GLU 38 HG2 0.03 0.01 -0.24 -0.04 2.34 2.09 2k6bA17 GLU 38 HG3 0.04 -0.06 0.01 -0.04 2.34 2.29 2k6bA17 MET 39 H 0.01 0.46 -0.39 -0.55 8.47 8.00 2k6bA17 MET 39 HA 0.00 0.01 0.32 -0.75 4.52 4.10 2k6bA17 MET 39 HB2 0.01 0.08 0.16 -0.04 2.15 2.35 2k6bA17 MET 39 HB3 0.00 0.13 0.16 -0.04 2.03 2.29 2k6bA17 MET 39 HG2 -0.00 -0.01 -0.14 -0.04 2.63 2.43 2k6bA17 MET 39 HG3 0.00 -0.03 0.06 -0.04 2.56 2.54 2k6bA17 MET 39 HE3 -0.00 0.01 0.03 -0.04 2.10 2.10 2k6bA17 ARG 40 H -0.01 0.36 -0.14 -0.55 8.46 8.12 2k6bA17 ARG 40 HA -0.01 0.08 0.57 -0.75 4.34 4.23 2k6bA17 ARG 40 HB2 -0.01 0.02 0.12 -0.04 1.90 1.99 2k6bA17 ARG 40 HB3 -0.01 0.08 0.14 -0.04 1.80 1.97 2k6bA17 ARG 40 HG2 -0.01 -0.05 -0.08 -0.04 1.67 1.49 2k6bA17 ARG 40 HG3 -0.01 -0.00 0.06 -0.04 1.67 1.68 2k6bA17 ARG 40 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 2k6bA17 ARG 40 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 2k6bA17 ASN 41 H -0.02 0.62 -0.08 -0.55 8.53 8.51 2k6bA17 ASN 41 HA -0.02 -0.04 0.27 -0.75 4.76 4.22 2k6bA17 ASN 41 HB2 -0.04 0.07 -0.01 -0.04 2.88 2.87 2k6bA17 ASN 41 HB3 -0.03 0.08 0.08 -0.04 2.79 2.88 2k6bA17 ASN 41 HD21 -0.04 0.03 -0.07 -0.04 7.03 6.90 2k6bA17 ASN 41 HD22 -0.03 -0.03 -0.06 -0.04 7.74 7.58 2k6bA17 SER 42 H -0.01 0.59 -0.32 -0.55 8.46 8.18 2k6bA17 SER 42 HA -0.00 -0.03 0.18 -0.75 4.49 3.88 2k6bA17 SER 42 HB2 -0.00 0.14 0.10 -0.04 3.95 4.15 2k6bA17 SER 42 HB3 -0.00 -0.05 -0.00 -0.04 3.93 3.84 2k6bA17 ILE 43 H -0.01 0.33 -0.19 -0.55 8.25 7.83 2k6bA17 ILE 43 HA -0.01 0.15 0.68 -0.75 4.18 4.24 2k6bA17 ILE 43 HB -0.02 -0.00 0.05 -0.04 1.89 1.88 2k6bA17 ILE 43 HG12 -0.01 0.18 0.14 -0.04 1.49 1.76 2k6bA17 ILE 43 HG13 -0.01 -0.04 -0.05 -0.04 1.21 1.06 2k6bA17 ILE 43 HG23 -0.02 0.02 0.02 -0.04 0.93 0.91 2k6bA17 ILE 43 HD13 -0.02 -0.00 0.05 -0.04 0.88 0.87 2k6bA17 LEU 44 H -0.01 0.30 -0.12 -0.55 8.37 7.99 2k6bA17 LEU 44 HA -0.01 0.02 0.36 -0.75 4.35 3.97 2k6bA17 LEU 44 HB2 -0.01 0.09 0.15 -0.04 1.64 1.83 2k6bA17 LEU 44 HB3 -0.00 -0.06 0.02 -0.04 1.64 1.55 2k6bA17 LEU 44 HG -0.01 0.17 0.06 -0.04 1.64 1.82 2k6bA17 LEU 44 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.81 2k6bA17 LEU 44 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2k6bA17 ALA 45 H -0.01 0.85 -0.01 -0.55 8.40 8.68 2k6bA17 ALA 45 HA -0.00 -0.01 0.33 -0.75 4.34 3.91 2k6bA17 ALA 45 HB3 -0.00 -0.00 -0.01 -0.04 1.41 1.35 2k6bA17 GLN 46 H -0.01 0.28 -0.52 -0.55 8.47 7.67 2k6bA17 GLN 46 HA -0.00 0.10 0.69 -0.75 4.36 4.40 2k6bA17 GLN 46 HB2 -0.00 -0.06 -0.01 -0.04 2.15 2.04 2k6bA17 GLN 46 HB3 -0.00 -0.00 0.03 -0.04 2.02 2.00 2k6bA17 GLN 46 HG2 -0.01 0.14 0.23 -0.04 2.40 2.72 2k6bA17 GLN 46 HG3 -0.01 0.01 -0.18 -0.04 2.39 2.17 2k6bA17 GLN 46 HE21 -0.01 0.24 -0.10 -0.04 6.97 7.07 2k6bA17 GLN 46 HE22 -0.01 -0.07 -0.05 -0.04 7.69 7.52 2k6bA17 VAL 47 H -0.01 0.35 -0.14 -0.55 8.24 7.90 2k6bA17 VAL 47 HA -0.01 0.28 0.74 -0.75 4.13 4.39 2k6bA17 VAL 47 HB -0.01 -0.11 0.09 -0.04 2.12 2.05 2k6bA17 VAL 47 HG13 -0.02 0.06 0.00 -0.04 0.97 0.97 2k6bA17 VAL 47 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 2k6bA17 LEU 48 H -0.00 0.59 -0.06 -0.55 8.37 8.35 2k6bA17 LEU 48 HA 0.00 -0.02 0.90 -0.75 4.35 4.48 2k6bA17 LEU 48 HB2 0.00 0.11 0.06 -0.04 1.64 1.77 2k6bA17 LEU 48 HB3 0.00 -0.16 -0.15 -0.04 1.64 1.29 2k6bA17 LEU 48 HG 0.00 0.10 0.01 -0.04 1.64 1.71 2k6bA17 LEU 48 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 2k6bA17 LEU 48 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2k6bA17 ASP 49 H 0.00 0.26 0.23 -0.55 8.40 8.34 2k6bA17 ASP 49 HA 0.00 0.26 0.65 -0.75 4.63 4.79 2k6bA17 ASP 49 HB2 0.00 0.13 0.11 -0.04 2.71 2.92 2k6bA17 ASP 49 HB3 0.00 -0.12 0.16 -0.04 2.70 2.71 2k6bA17 GLN 50 H 0.00 0.24 0.16 -0.55 8.47 8.33 2k6bA17 GLN 50 HA 0.00 0.15 0.32 -0.75 4.36 4.08 2k6bA17 GLN 50 HB2 0.00 0.11 0.15 -0.04 2.15 2.37 2k6bA17 GLN 50 HB3 0.00 -0.05 0.13 -0.04 2.02 2.06 2k6bA17 GLN 50 HG2 0.00 -0.03 -0.17 -0.04 2.40 2.16 2k6bA17 GLN 50 HG3 0.00 0.04 0.05 -0.04 2.39 2.45 2k6bA17 GLN 50 HE21 0.00 -0.05 -0.05 -0.04 6.97 6.83 2k6bA17 GLN 50 HE22 0.00 0.03 -0.01 -0.04 7.69 7.68 2k6bA17 SER 51 H 0.00 0.06 -0.34 -0.55 8.46 7.64 2k6bA17 SER 51 HA 0.00 0.15 0.38 -0.75 4.49 4.26 2k6bA17 SER 51 HB2 0.00 0.01 0.04 -0.04 3.95 3.97 2k6bA17 SER 51 HB3 0.00 0.08 0.09 -0.04 3.93 4.07 2k6bA17 ALA 52 H 0.00 0.12 -0.15 -0.55 8.40 7.83 2k6bA17 ALA 52 HA 0.01 -0.00 0.38 -0.75 4.34 3.97 2k6bA17 ALA 52 HB3 0.01 0.01 -0.07 -0.04 1.41 1.32 2k6bA17 ARG 53 H 0.00 0.74 -0.28 -0.55 8.46 8.37 2k6bA17 ARG 53 HA 0.00 0.05 0.33 -0.75 4.34 3.97 2k6bA17 ARG 53 HB2 0.00 0.17 -0.18 -0.04 1.90 1.86 2k6bA17 ARG 53 HB3 0.00 0.05 0.02 -0.04 1.80 1.83 2k6bA17 ARG 53 HG2 -0.00 0.02 -0.08 -0.04 1.67 1.57 2k6bA17 ARG 53 HG3 -0.00 -0.04 -0.14 -0.04 1.67 1.45 2k6bA17 ARG 53 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.07 2k6bA17 ARG 53 HD3 -0.00 0.14 -0.18 -0.04 3.22 3.14 2k6bA17 ALA 54 H 0.00 0.49 -0.24 -0.55 8.40 8.11 2k6bA17 ALA 54 HA 0.00 0.05 0.44 -0.75 4.34 4.07 2k6bA17 ALA 54 HB3 0.00 0.03 0.13 -0.04 1.41 1.54 2k6bA17 ARG 55 H 0.00 0.57 -0.11 -0.55 8.46 8.37 2k6bA17 ARG 55 HA 0.00 0.01 0.37 -0.75 4.34 3.97 2k6bA17 ARG 55 HB2 0.00 0.04 0.13 -0.04 1.90 2.03 2k6bA17 ARG 55 HB3 0.01 0.10 0.15 -0.04 1.80 2.02 2k6bA17 ARG 55 HG2 0.01 -0.06 -0.00 -0.04 1.67 1.57 2k6bA17 ARG 55 HG3 0.01 0.01 -0.10 -0.04 1.67 1.54 2k6bA17 ARG 55 HD2 0.00 0.01 -0.01 -0.04 3.22 3.19 2k6bA17 ARG 55 HD3 0.00 -0.02 0.09 -0.04 3.22 3.26 2k6bA17 LEU 56 H 0.01 0.55 -0.37 -0.55 8.37 8.01 2k6bA17 LEU 56 HA 0.01 -0.01 0.41 -0.75 4.35 4.01 2k6bA17 LEU 56 HB2 0.01 0.04 0.09 -0.04 1.64 1.74 2k6bA17 LEU 56 HB3 0.00 0.21 0.13 -0.04 1.64 1.95 2k6bA17 LEU 56 HG 0.01 -0.03 -0.14 -0.04 1.64 1.44 2k6bA17 LEU 56 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 2k6bA17 LEU 56 HD23 0.01 0.01 -0.04 -0.04 0.89 0.82 2k6bA17 SER 57 H 0.00 0.41 -0.25 -0.55 8.46 8.08 2k6bA17 SER 57 HA 0.00 0.02 0.36 -0.75 4.49 4.11 2k6bA17 SER 57 HB2 -0.00 0.02 0.11 -0.04 3.95 4.03 2k6bA17 SER 57 HB3 -0.00 0.17 0.16 -0.04 3.93 4.22 2k6bA17 ASN 58 H 0.00 0.39 -0.27 -0.55 8.53 8.11 2k6bA17 ASN 58 HA 0.00 0.04 0.40 -0.75 4.76 4.44 2k6bA17 ASN 58 HB2 0.00 0.16 0.19 -0.04 2.88 3.20 2k6bA17 ASN 58 HB3 0.00 -0.04 -0.01 -0.04 2.79 2.71 2k6bA17 ASN 58 HD21 0.00 0.00 0.00 -0.04 7.03 6.99 2k6bA17 ASN 58 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.65 2k6bA17 LEU 59 H 0.00 0.53 -0.11 -0.55 8.37 8.24 2k6bA17 LEU 59 HA 0.00 0.06 0.42 -0.75 4.35 4.07 2k6bA17 LEU 59 HB2 0.00 -0.03 0.02 -0.04 1.64 1.60 2k6bA17 LEU 59 HB3 0.00 -0.01 0.06 -0.04 1.64 1.65 2k6bA17 LEU 59 HG 0.01 0.21 0.25 -0.04 1.64 2.06 2k6bA17 LEU 59 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 2k6bA17 LEU 59 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 2k6bA17 ALA 60 H 0.00 0.63 -0.14 -0.55 8.40 8.35 2k6bA17 ALA 60 HA 0.00 -0.06 0.25 -0.75 4.34 3.77 2k6bA17 ALA 60 HB3 0.00 0.05 0.06 -0.04 1.41 1.48 2k6bA17 LEU 61 H 0.00 0.34 -0.63 -0.55 8.37 7.53 2k6bA17 LEU 61 HA 0.00 0.11 0.66 -0.75 4.35 4.37 2k6bA17 LEU 61 HB2 0.00 0.13 0.07 -0.04 1.64 1.79 2k6bA17 LEU 61 HB3 0.00 -0.06 0.11 -0.04 1.64 1.64 2k6bA17 LEU 61 HG 0.00 0.28 0.02 -0.04 1.64 1.91 2k6bA17 LEU 61 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 2k6bA17 LEU 61 HD23 -0.00 -0.02 -0.07 -0.04 0.89 0.76 2k6bA17 VAL 62 H 0.00 0.32 -0.21 -0.55 8.24 7.80 2k6bA17 VAL 62 HA 0.00 0.21 1.02 -0.75 4.13 4.61 2k6bA17 VAL 62 HB 0.00 -0.05 0.09 -0.04 2.12 2.12 2k6bA17 VAL 62 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 2k6bA17 VAL 62 HG23 0.00 0.01 0.03 -0.04 0.95 0.96 2k6bA17 LYS 63 H 0.00 0.66 0.09 -0.55 8.42 8.62 2k6bA17 LYS 63 HA 0.00 0.18 0.78 -0.75 4.32 4.52 2k6bA17 LYS 63 HB2 0.00 -0.11 0.13 -0.04 1.87 1.86 2k6bA17 LYS 63 HB3 -0.00 0.12 -0.09 -0.04 1.79 1.78 2k6bA17 LYS 63 HG2 0.00 0.11 0.09 -0.04 1.46 1.62 2k6bA17 LYS 63 HG3 0.00 -0.11 0.08 -0.04 1.46 1.38 2k6bA17 LYS 63 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.64 2k6bA17 LYS 63 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 2k6bA17 LYS 63 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2k6bA17 LYS 63 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2k6bA17 PRO 64 HA 0.00 0.11 0.36 -0.51 4.44 4.40 2k6bA17 PRO 64 HB2 0.00 -0.00 0.00 -0.04 2.28 2.24 2k6bA17 PRO 64 HB3 0.00 0.12 0.14 -0.04 2.02 2.24 2k6bA17 PRO 64 HG2 0.00 0.03 0.01 -0.04 2.03 2.03 2k6bA17 PRO 64 HG3 0.00 0.25 -0.04 -0.04 2.03 2.20 2k6bA17 PRO 64 HD2 0.00 0.05 0.09 -0.04 3.68 3.77 2k6bA17 PRO 64 HD3 0.00 0.24 -0.38 -0.04 3.65 3.47 2k6bA17 GLU 65 H 0.00 0.18 -0.22 -0.55 8.60 8.02 2k6bA17 GLU 65 HA 0.00 0.13 0.46 -0.75 4.29 4.13 2k6bA17 GLU 65 HB2 0.00 0.02 0.04 -0.04 2.09 2.11 2k6bA17 GLU 65 HB3 0.00 0.06 0.05 -0.04 1.99 2.06 2k6bA17 GLU 65 HG2 0.00 0.05 0.03 -0.04 2.34 2.37 2k6bA17 GLU 65 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 2k6bA17 LYS 66 H 0.00 0.11 -0.27 -0.55 8.42 7.71 2k6bA17 LYS 66 HA 0.00 0.18 0.52 -0.75 4.32 4.26 2k6bA17 LYS 66 HB2 0.00 0.11 0.02 -0.04 1.87 1.96 2k6bA17 LYS 66 HB3 -0.00 0.04 0.01 -0.04 1.79 1.79 2k6bA17 LYS 66 HG2 -0.00 -0.09 0.02 -0.04 1.46 1.35 2k6bA17 LYS 66 HG3 -0.00 0.05 -0.01 -0.04 1.46 1.46 2k6bA17 LYS 66 HD2 -0.00 -0.12 -0.25 -0.04 1.69 1.28 2k6bA17 LYS 66 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.63 2k6bA17 LYS 66 HE2 -0.01 -0.03 -0.13 -0.04 2.99 2.77 2k6bA17 LYS 66 HE3 -0.01 -0.09 -0.13 -0.04 2.99 2.72 2k6bA17 THR 67 H 0.01 0.26 -0.29 -0.55 8.28 7.71 2k6bA17 THR 67 HA 0.01 0.01 0.38 -0.75 4.39 4.04 2k6bA17 THR 67 HB 0.01 0.17 0.12 -0.04 4.32 4.57 2k6bA17 THR 67 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 2k6bA17 LYS 68 H 0.01 0.45 -0.27 -0.55 8.42 8.06 2k6bA17 LYS 68 HA 0.01 0.01 0.33 -0.75 4.32 3.92 2k6bA17 LYS 68 HB2 0.01 0.05 0.15 -0.04 1.87 2.04 2k6bA17 LYS 68 HB3 0.01 0.21 0.15 -0.04 1.79 2.12 2k6bA17 LYS 68 HG2 0.02 -0.01 -0.15 -0.04 1.46 1.27 2k6bA17 LYS 68 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 2k6bA17 LYS 68 HD2 0.01 0.05 0.02 -0.04 1.69 1.72 2k6bA17 LYS 68 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2k6bA17 LYS 68 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2k6bA17 LYS 68 HE3 0.01 0.04 0.03 -0.04 2.99 3.02 2k6bA17 ALA 69 H 0.01 0.27 -0.42 -0.55 8.40 7.71 2k6bA17 ALA 69 HA 0.03 0.03 0.37 -0.75 4.34 4.01 2k6bA17 ALA 69 HB3 0.00 0.05 0.11 -0.04 1.41 1.53 2k6bA17 VAL 70 H 0.03 0.58 -0.08 -0.55 8.24 8.22 2k6bA17 VAL 70 HA 0.11 0.06 0.44 -0.75 4.13 3.98 2k6bA17 VAL 70 HB 0.06 -0.06 0.02 -0.04 2.12 2.10 2k6bA17 VAL 70 HG13 0.02 0.04 -0.07 -0.04 0.97 0.92 2k6bA17 VAL 70 HG23 0.03 0.02 0.08 -0.04 0.95 1.04 2k6bA17 GLU 71 H 0.04 0.76 -0.06 -0.55 8.60 8.80 2k6bA17 GLU 71 HA 0.03 -0.01 0.39 -0.75 4.29 3.94 2k6bA17 GLU 71 HB2 0.02 0.10 0.13 -0.04 2.09 2.30 2k6bA17 GLU 71 HB3 0.02 -0.04 -0.00 -0.04 1.99 1.93 2k6bA17 GLU 71 HG2 0.01 -0.07 0.01 -0.04 2.34 2.26 2k6bA17 GLU 71 HG3 0.02 0.19 0.04 -0.04 2.34 2.55 2k6bA17 ASN 72 H 0.05 0.60 -0.16 -0.55 8.53 8.47 2k6bA17 ASN 72 HA 0.03 -0.01 0.37 -0.75 4.76 4.40 2k6bA17 ASN 72 HB2 0.04 0.09 0.16 -0.04 2.88 3.13 2k6bA17 ASN 72 HB3 0.07 0.13 0.18 -0.04 2.79 3.12 2k6bA17 ASN 72 HD21 0.03 0.00 0.04 -0.04 7.03 7.05 2k6bA17 ASN 72 HD22 0.03 -0.02 0.00 -0.04 7.74 7.71 2k6bA17 TYR 73 H 0.16 0.58 -0.23 -0.55 8.29 8.25 2k6bA17 TYR 73 HA 0.03 -0.01 0.42 -0.75 4.56 4.25 2k6bA17 TYR 73 HB2 0.01 0.05 0.11 -0.04 3.06 3.20 2k6bA17 TYR 73 HB3 0.01 0.08 0.17 -0.04 2.98 3.20 2k6bA17 TYR 73 HD2 0.02 -0.02 -0.01 -0.04 7.15 7.10 2k6bA17 TYR 73 HE2 0.00 -0.03 -0.01 -0.04 6.85 6.77 2k6bA17 LEU 74 H 0.06 0.60 -0.13 -0.55 8.37 8.35 2k6bA17 LEU 74 HA -0.16 -0.00 0.56 -0.75 4.35 3.99 2k6bA17 LEU 74 HB2 0.00 0.12 0.16 -0.04 1.64 1.89 2k6bA17 LEU 74 HB3 -0.03 -0.03 -0.02 -0.04 1.64 1.52 2k6bA17 LEU 74 HG 0.01 -0.04 -0.03 -0.04 1.64 1.53 2k6bA17 LEU 74 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 2k6bA17 LEU 74 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.89 2k6bA17 ILE 75 H -0.00 0.63 -0.09 -0.55 8.25 8.24 2k6bA17 ILE 75 HA -0.03 -0.01 0.36 -0.75 4.18 3.74 2k6bA17 ILE 75 HB 0.00 0.16 0.20 -0.04 1.89 2.22 2k6bA17 ILE 75 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.43 2k6bA17 ILE 75 HG13 0.00 0.34 0.04 -0.04 1.21 1.56 2k6bA17 ILE 75 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2k6bA17 ILE 75 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.75 2k6bA17 GLN 76 H -0.01 0.61 -0.12 -0.55 8.47 8.40 2k6bA17 GLN 76 HA -0.05 0.08 0.63 -0.75 4.36 4.28 2k6bA17 GLN 76 HB2 0.12 -0.04 0.01 -0.04 2.15 2.20 2k6bA17 GLN 76 HB3 0.04 -0.03 0.07 -0.04 2.02 2.06 2k6bA17 GLN 76 HG2 0.08 0.35 0.16 -0.04 2.40 2.95 2k6bA17 GLN 76 HG3 0.03 0.07 0.14 -0.04 2.39 2.58 2k6bA17 GLN 76 HE21 0.23 -0.02 -0.23 -0.04 6.97 6.91 2k6bA17 GLN 76 HE22 0.17 -0.04 -0.07 -0.04 7.69 7.71 2k6bA17 MET 77 H -0.16 0.69 -0.00 -0.55 8.47 8.45 2k6bA17 MET 77 HA 0.18 0.02 0.30 -0.75 4.52 4.27 2k6bA17 MET 77 HB2 -0.80 0.06 0.14 -0.04 2.15 1.50 2k6bA17 MET 77 HB3 -0.34 0.02 0.15 -0.04 2.03 1.82 2k6bA17 MET 77 HG2 -0.11 -0.05 -0.15 -0.04 2.63 2.28 2k6bA17 MET 77 HG3 -0.15 -0.03 0.04 -0.04 2.56 2.38 2k6bA17 MET 77 HE3 -0.18 0.00 -0.07 -0.04 2.10 1.81 2k6bA17 ALA 78 H -0.07 0.71 -0.13 -0.55 8.40 8.37 2k6bA17 ALA 78 HA -0.01 -0.07 0.45 -0.75 4.34 3.95 2k6bA17 ALA 78 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 2k6bA17 ARG 79 H -0.07 0.32 -0.49 -0.55 8.46 7.67 2k6bA17 ARG 79 HA -0.10 0.02 0.29 -0.75 4.34 3.80 2k6bA17 ARG 79 HB2 -0.13 0.15 0.20 -0.04 1.90 2.08 2k6bA17 ARG 79 HB3 -0.34 0.22 0.14 -0.04 1.80 1.78 2k6bA17 ARG 79 HG2 -0.15 -0.04 0.14 -0.04 1.67 1.58 2k6bA17 ARG 79 HG3 -0.13 -0.03 0.07 -0.04 1.67 1.53 2k6bA17 ARG 79 HD2 -0.19 -0.06 0.01 -0.04 3.22 2.94 2k6bA17 ARG 79 HD3 -0.37 0.03 0.00 -0.04 3.22 2.84 2k6bA17 TYR 80 H 0.04 0.35 -0.57 -0.55 8.29 7.56 2k6bA17 TYR 80 HA -0.02 0.13 0.67 -0.75 4.56 4.59 2k6bA17 TYR 80 HB2 -0.04 0.09 0.11 -0.04 3.06 3.18 2k6bA17 TYR 80 HB3 -0.02 -0.05 0.14 -0.04 2.98 3.02 2k6bA17 TYR 80 HD2 -0.03 0.03 0.08 -0.04 7.15 7.18 2k6bA17 TYR 80 HE2 -0.01 -0.05 -0.12 -0.04 6.85 6.63 2k6bA17 GLY 81 H 0.02 0.58 -0.28 -0.55 8.43 8.20 2k6bA17 GLY 81 HA2 0.01 0.11 0.30 -0.51 4.01 3.92 2k6bA17 GLY 81 HA3 0.02 0.08 0.42 -0.51 4.01 4.03 2k6bA17 GLN 82 H 0.07 0.14 -0.46 -0.55 8.47 7.67 2k6bA17 GLN 82 HA 0.02 0.13 0.46 -0.75 4.36 4.21 2k6bA17 GLN 82 HB2 -0.00 -0.05 0.08 -0.04 2.15 2.14 2k6bA17 GLN 82 HB3 0.02 0.04 -0.01 -0.04 2.02 2.03 2k6bA17 GLN 82 HG2 0.07 0.13 0.02 -0.04 2.40 2.58 2k6bA17 GLN 82 HG3 -0.01 -0.04 -0.23 -0.04 2.39 2.08 2k6bA17 GLN 82 HE21 -0.03 -0.03 -0.06 -0.04 6.97 6.81 2k6bA17 GLN 82 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.57 2k6bA17 LEU 83 H 0.01 0.14 -0.38 -0.55 8.37 7.59 2k6bA17 LEU 83 HA -0.00 0.10 1.03 -0.75 4.35 4.72 2k6bA17 LEU 83 HB2 -0.02 -0.04 0.12 -0.04 1.64 1.66 2k6bA17 LEU 83 HB3 -0.01 0.08 0.06 -0.04 1.64 1.73 2k6bA17 LEU 83 HG -0.03 -0.03 -0.02 -0.04 1.64 1.52 2k6bA17 LEU 83 HD13 -0.01 0.07 0.04 -0.04 0.93 0.99 2k6bA17 LEU 83 HD23 -0.03 -0.00 -0.36 -0.04 0.89 0.45 2k6bA17 SER 84 H -0.00 0.21 0.00 -0.55 8.46 8.12 2k6bA17 SER 84 HA -0.00 0.18 0.39 -0.75 4.49 4.31 2k6bA17 SER 84 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 2k6bA17 SER 84 HB3 -0.00 -0.04 0.17 -0.04 3.93 4.02 2k6bA17 GLU 85 H -0.00 0.12 0.16 -0.55 8.60 8.33 2k6bA17 GLU 85 HA -0.00 0.17 0.88 -0.75 4.29 4.59 2k6bA17 GLU 85 HB2 -0.00 0.03 -0.07 -0.04 2.09 2.01 2k6bA17 GLU 85 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 2k6bA17 GLU 85 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 2k6bA17 GLU 85 HG3 0.00 0.30 0.04 -0.04 2.34 2.64 2k6bA17 LYS 86 H -0.00 0.06 0.16 -0.55 8.42 8.09 2k6bA17 LYS 86 HA -0.00 0.33 0.52 -0.75 4.32 4.42 2k6bA17 LYS 86 HB2 0.00 -0.08 0.07 -0.04 1.87 1.82 2k6bA17 LYS 86 HB3 0.00 -0.10 -0.00 -0.04 1.79 1.64 2k6bA17 LYS 86 HG2 0.00 -0.00 0.00 -0.04 1.46 1.42 2k6bA17 LYS 86 HG3 0.00 -0.11 0.01 -0.04 1.46 1.32 2k6bA17 LYS 86 HD2 0.00 -0.08 -0.43 -0.04 1.69 1.13 2k6bA17 LYS 86 HD3 -0.00 0.41 -0.35 -0.04 1.68 1.69 2k6bA17 LYS 86 HE2 0.00 -0.16 -0.01 -0.04 2.99 2.78 2k6bA17 LYS 86 HE3 -0.00 0.16 -0.01 -0.04 2.99 3.10 2k6bA17 VAL 87 H 0.00 0.71 0.41 -0.55 8.24 8.81 2k6bA17 VAL 87 HA 0.01 0.15 0.90 -0.75 4.13 4.44 2k6bA17 VAL 87 HB 0.01 0.22 0.14 -0.04 2.12 2.45 2k6bA17 VAL 87 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 2k6bA17 VAL 87 HG23 0.02 -0.02 0.01 -0.04 0.95 0.92 2k6bA17 SER 88 H 0.01 0.17 0.19 -0.55 8.46 8.29 2k6bA17 SER 88 HA 0.00 0.18 0.78 -0.75 4.49 4.70 2k6bA17 SER 88 HB2 0.01 -0.11 0.07 -0.04 3.95 3.88 2k6bA17 SER 88 HB3 0.00 0.01 0.16 -0.04 3.93 4.06 2k6bA17 GLU 89 H 0.00 0.22 0.16 -0.55 8.60 8.44 2k6bA17 GLU 89 HA 0.01 0.13 0.41 -0.75 4.29 4.08 2k6bA17 GLU 89 HB2 0.00 -0.00 0.13 -0.04 2.09 2.18 2k6bA17 GLU 89 HB3 0.00 0.10 0.01 -0.04 1.99 2.07 2k6bA17 GLU 89 HG2 0.00 0.06 -0.33 -0.04 2.34 2.03 2k6bA17 GLU 89 HG3 0.00 -0.08 0.02 -0.04 2.34 2.24 2k6bA17 GLN 90 H 0.00 0.11 -0.08 -0.55 8.47 7.96 2k6bA17 GLN 90 HA 0.01 0.13 0.34 -0.75 4.36 4.08 2k6bA17 GLN 90 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 2k6bA17 GLN 90 HB3 0.00 0.09 0.04 -0.04 2.02 2.11 2k6bA17 GLN 90 HG2 0.00 0.07 0.02 -0.04 2.40 2.45 2k6bA17 GLN 90 HG3 0.00 0.06 0.02 -0.04 2.39 2.43 2k6bA17 GLN 90 HE21 0.00 0.06 0.03 -0.04 6.97 7.02 2k6bA17 GLN 90 HE22 0.00 0.01 0.02 -0.04 7.69 7.69 2k6bA17 GLY 91 H 0.01 0.03 -0.74 -0.55 8.43 7.18 2k6bA17 GLY 91 HA2 0.01 0.16 0.58 -0.51 4.01 4.25 2k6bA17 GLY 91 HA3 0.02 0.03 0.31 -0.51 4.01 3.85 2k6bA17 LEU 92 H 0.02 0.42 -0.05 -0.55 8.37 8.21 2k6bA17 LEU 92 HA 0.04 0.12 0.52 -0.75 4.35 4.27 2k6bA17 LEU 92 HB2 0.02 0.01 0.08 -0.04 1.64 1.70 2k6bA17 LEU 92 HB3 0.02 0.08 0.18 -0.04 1.64 1.87 2k6bA17 LEU 92 HG 0.02 -0.02 -0.18 -0.04 1.64 1.42 2k6bA17 LEU 92 HD13 0.04 0.00 -0.00 -0.04 0.93 0.93 2k6bA17 LEU 92 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.79 2k6bA17 ILE 93 H 0.01 0.60 -0.03 -0.55 8.25 8.28 2k6bA17 ILE 93 HA 0.01 0.06 0.41 -0.75 4.18 3.90 2k6bA17 ILE 93 HB 0.01 -0.01 0.08 -0.04 1.89 1.93 2k6bA17 ILE 93 HG12 0.01 0.01 -0.02 -0.04 1.49 1.45 2k6bA17 ILE 93 HG13 0.01 0.18 0.03 -0.04 1.21 1.38 2k6bA17 ILE 93 HG23 0.00 0.01 -0.09 -0.04 0.93 0.80 2k6bA17 ILE 93 HD13 0.00 -0.03 -0.12 -0.04 0.88 0.70 2k6bA17 GLU 94 H 0.01 0.26 -0.55 -0.55 8.60 7.77 2k6bA17 GLU 94 HA -0.00 0.02 0.36 -0.75 4.29 3.92 2k6bA17 GLU 94 HB2 0.01 0.16 0.23 -0.04 2.09 2.45 2k6bA17 GLU 94 HB3 0.02 0.17 0.12 -0.04 1.99 2.26 2k6bA17 GLU 94 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 2k6bA17 GLU 94 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 2k6bA17 ILE 95 H 0.03 0.26 -0.42 -0.55 8.25 7.56 2k6bA17 ILE 95 HA -0.03 0.08 0.50 -0.75 4.18 3.98 2k6bA17 ILE 95 HB 0.06 0.19 0.22 -0.04 1.89 2.32 2k6bA17 ILE 95 HG12 0.20 -0.01 0.05 -0.04 1.49 1.69 2k6bA17 ILE 95 HG13 0.08 0.23 0.17 -0.04 1.21 1.65 2k6bA17 ILE 95 HG23 0.07 -0.00 -0.04 -0.04 0.93 0.91 2k6bA17 ILE 95 HD13 0.18 -0.03 -0.00 -0.04 0.88 0.99 2k6bA17 LEU 96 H 0.01 0.51 -0.08 -0.55 8.37 8.26 2k6bA17 LEU 96 HA -0.01 0.01 0.24 -0.75 4.35 3.84 2k6bA17 LEU 96 HB2 0.01 0.01 0.06 -0.04 1.64 1.68 2k6bA17 LEU 96 HB3 0.00 0.11 0.11 -0.04 1.64 1.82 2k6bA17 LEU 96 HG -0.00 0.02 -0.11 -0.04 1.64 1.51 2k6bA17 LEU 96 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 2k6bA17 LEU 96 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 2k6bA17 LYS 97 H -0.01 0.39 -0.50 -0.55 8.42 7.74 2k6bA17 LYS 97 HA -0.01 0.02 0.44 -0.75 4.32 4.01 2k6bA17 LYS 97 HB2 -0.02 0.16 0.15 -0.04 1.87 2.12 2k6bA17 LYS 97 HB3 -0.02 -0.07 0.02 -0.04 1.79 1.68 2k6bA17 LYS 97 HG2 -0.01 -0.07 0.00 -0.04 1.46 1.34 2k6bA17 LYS 97 HG3 -0.01 0.40 0.08 -0.04 1.46 1.89 2k6bA17 LYS 97 HD2 -0.01 0.04 0.06 -0.04 1.69 1.74 2k6bA17 LYS 97 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 2k6bA17 LYS 97 HE2 -0.00 -0.03 -0.07 -0.04 2.99 2.85 2k6bA17 LYS 97 HE3 -0.00 -0.02 -0.27 -0.04 2.99 2.66 2k6bA17 LYS 98 H -0.04 0.38 -0.06 -0.55 8.42 8.15 2k6bA17 LYS 98 HA -0.04 -0.06 0.42 -0.75 4.32 3.88 2k6bA17 LYS 98 HB2 -0.08 0.17 0.12 -0.04 1.87 2.03 2k6bA17 LYS 98 HB3 -0.06 -0.10 0.14 -0.04 1.79 1.73 2k6bA17 LYS 98 HG2 -0.09 0.08 0.31 -0.04 1.46 1.72 2k6bA17 LYS 98 HG3 -0.19 0.15 0.13 -0.04 1.46 1.51 2k6bA17 LYS 98 HD2 -0.13 -0.06 0.05 -0.04 1.69 1.51 2k6bA17 LYS 98 HD3 -0.07 -0.09 0.07 -0.04 1.68 1.55 2k6bA17 LYS 98 HE2 -0.10 -0.10 0.07 -0.04 2.99 2.82 2k6bA17 LYS 98 HE3 -0.49 0.26 0.18 -0.04 2.99 2.90 2k6bA17 VAL 99 H -0.07 0.58 -0.21 -0.55 8.24 7.98 2k6bA17 VAL 99 HA -0.08 -0.06 -0.04 -0.75 4.13 3.19 2k6bA17 VAL 99 HB -0.04 -0.07 0.01 -0.04 2.12 1.98 2k6bA17 VAL 99 HG13 -0.10 0.06 -0.09 -0.04 0.97 0.80 2k6bA17 VAL 99 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.77 2k6bA17 SER 100 H -0.03 0.31 -0.83 -0.55 8.46 7.36 2k6bA17 SER 100 HA -0.02 -0.01 0.50 -0.75 4.49 4.21 2k6bA17 SER 100 HB2 -0.02 -0.00 0.10 -0.04 3.95 3.99 2k6bA17 SER 100 HB3 -0.01 -0.10 0.05 -0.04 3.93 3.83 2k6bA17 GLN 101 H -0.03 0.29 -0.13 -0.55 8.47 8.05 2k6bA17 GLN 101 HA -0.02 0.20 0.93 -0.75 4.36 4.71 2k6bA17 GLN 101 HB2 -0.02 -0.07 0.18 -0.04 2.15 2.19 2k6bA17 GLN 101 HB3 -0.02 -0.02 0.03 -0.04 2.02 1.97 2k6bA17 GLN 101 HG2 -0.01 -0.03 -0.01 -0.04 2.40 2.30 2k6bA17 GLN 101 HG3 -0.01 0.06 -0.15 -0.04 2.39 2.24 2k6bA17 GLN 101 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.87 2k6bA17 GLN 101 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 2k6bA17 GLN 102 H -0.04 0.18 0.11 -0.55 8.47 8.17 2k6bA17 GLN 102 HA -0.04 0.17 0.85 -0.75 4.36 4.59 2k6bA17 GLN 102 HB2 -0.04 -0.02 0.12 -0.04 2.15 2.17 2k6bA17 GLN 102 HB3 -0.04 -0.08 -0.12 -0.04 2.02 1.74 2k6bA17 GLN 102 HG2 -0.02 -0.02 -0.06 -0.04 2.40 2.26 2k6bA17 GLN 102 HG3 -0.02 0.10 -0.15 -0.04 2.39 2.28 2k6bA17 GLN 102 HE21 -0.01 0.05 -0.10 -0.04 6.97 6.87 2k6bA17 GLN 102 HE22 -0.01 0.00 -0.05 -0.04 7.69 7.60 2k6bA17 THR 103 H -0.06 0.29 -0.04 -0.55 8.28 7.92 2k6bA17 THR 103 HA -0.16 0.00 0.21 -0.75 4.39 3.69 2k6bA17 THR 103 HB -0.07 -0.02 0.04 -0.04 4.32 4.23 2k6bA17 THR 103 HG23 -0.11 -0.01 -0.04 -0.04 1.22 1.02 2k6bA17 GLU 104 H -0.09 0.14 -0.28 -0.55 8.60 7.82 2k6bA17 GLU 104 HA -0.11 -0.01 0.17 -0.75 4.29 3.59 2k6bA17 GLU 104 HB2 -0.37 0.26 0.28 -0.04 2.09 2.22 2k6bA17 GLU 104 HB3 -0.00 -0.02 -0.00 -0.04 1.99 1.92 2k6bA17 GLU 104 HG2 0.09 0.02 0.02 -0.04 2.34 2.42 2k6bA17 GLU 104 HG3 0.01 -0.01 -0.17 -0.04 2.34 2.12 2k6bA17 LYS 105 H -0.04 0.02 0.14 -0.55 8.42 7.99 2k6bA17 LYS 105 HA -0.01 0.20 0.67 -0.75 4.32 4.44 2k6bA17 LYS 105 HB2 -0.02 -0.03 -0.03 -0.04 1.87 1.74 2k6bA17 LYS 105 HB3 -0.01 0.01 0.08 -0.04 1.79 1.83 2k6bA17 LYS 105 HG2 -0.02 -0.10 -0.44 -0.04 1.46 0.85 2k6bA17 LYS 105 HG3 -0.01 -0.00 -0.06 -0.04 1.46 1.34 2k6bA17 LYS 105 HD2 -0.00 0.13 0.20 -0.04 1.69 1.98 2k6bA17 LYS 105 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 2k6bA17 LYS 105 HE2 0.00 0.01 0.04 -0.04 2.99 3.00 2k6bA17 LYS 105 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.94 2k6bA17 THR 106 H -0.02 -0.01 0.20 -0.55 8.28 7.90 2k6bA17 THR 106 HA -0.01 0.30 0.96 -0.75 4.39 4.88 2k6bA17 THR 106 HB -0.01 0.06 -0.17 -0.04 4.32 4.15 2k6bA17 THR 106 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.11 2k6bA17 THR 107 H -0.01 0.21 -0.07 -0.55 8.28 7.87 2k6bA17 THR 107 HA -0.01 0.11 0.49 -0.75 4.39 4.22 2k6bA17 THR 107 HB -0.01 -0.02 0.11 -0.04 4.32 4.36 2k6bA17 THR 107 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.14 2k6bA17 THR 108 H -0.01 0.15 -0.02 -0.55 8.28 7.86 2k6bA17 THR 108 HA 0.00 -0.02 0.50 -0.75 4.39 4.12 2k6bA17 THR 108 HB -0.02 0.08 0.09 -0.04 4.32 4.42 2k6bA17 THR 108 HG23 -0.02 -0.02 0.01 -0.04 1.22 1.15 2k6bA17 VAL 109 H 0.01 0.07 0.26 -0.55 8.24 8.03 2k6bA17 VAL 109 HA -0.00 0.14 0.46 -0.75 4.13 3.97 2k6bA17 VAL 109 HB 0.03 -0.08 0.06 -0.04 2.12 2.08 2k6bA17 VAL 109 HG13 0.01 0.03 0.02 -0.04 0.97 0.99 2k6bA17 VAL 109 HG23 0.01 0.00 0.10 -0.04 0.95 1.03 2k6bA17 LYS 110 H 0.00 -0.12 -0.12 -0.55 8.42 7.63 2k6bA17 LYS 110 HA -0.12 -0.12 0.33 -0.75 4.32 3.65 2k6bA17 LYS 110 HB2 -0.06 0.35 0.18 -0.04 1.87 2.30 2k6bA17 LYS 110 HB3 -0.16 -0.22 0.02 -0.04 1.79 1.39 2k6bA17 LYS 110 HG2 -0.05 0.17 -0.55 -0.04 1.46 0.99 2k6bA17 LYS 110 HG3 -0.07 0.07 -0.11 -0.04 1.46 1.31 2k6bA17 LYS 110 HD2 -0.11 -0.11 -0.03 -0.04 1.69 1.40 2k6bA17 LYS 110 HD3 -0.07 0.03 -0.06 -0.04 1.68 1.55 2k6bA17 LYS 110 HE2 -0.24 -0.20 0.02 -0.04 2.99 2.53 2k6bA17 LYS 110 HE3 -0.15 -0.00 0.00 -0.04 2.99 2.80 2k6bA17 PHE 111 H -0.35 0.06 0.13 -0.55 8.34 7.63 2k6bA17 PHE 111 HA -0.00 0.30 0.89 -0.75 4.62 5.05 2k6bA17 PHE 111 HB2 -0.00 0.05 0.09 -0.04 3.15 3.26 2k6bA17 PHE 111 HB3 -0.00 0.01 0.06 -0.04 3.06 3.09 2k6bA17 PHE 111 HD2 -0.00 0.02 -0.10 -0.04 7.28 7.16 2k6bA17 PHE 111 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.34 2k6bA17 PHE 111 HZ -0.00 0.02 -0.01 -0.04 7.32 7.29 2k6bA17 ASN 112 H -0.52 -0.16 -0.06 -0.55 8.53 7.25 2k6bA17 ASN 112 HA -0.07 0.24 0.40 -0.75 4.76 4.58 2k6bA17 ASN 112 HB2 -0.01 0.10 -0.15 -0.04 2.88 2.78 2k6bA17 ASN 112 HB3 -0.49 -0.05 -0.01 -0.04 2.79 2.20 2k6bA17 ASN 112 HD21 -0.04 0.05 0.05 -0.04 7.03 7.05 2k6bA17 ASN 112 HD22 -0.03 -0.00 0.02 -0.04 7.74 7.68