============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 1 1.040 0.009 2.133 -3.621 -99.200 -91.000 TRP6 1 1.020 0.221 3.920 -5.137 -99.200 -91.000 HIS 12 0.900 17.812 0.339 1.022 -99.200 -91.000 TYR 47 0.840 7.840 4.027 -16.853 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kzrA8 TRP 1 HA 0.01 -0.14 0.20 -0.75 4.62 3.93 2kzrA8 TRP 1 HB2 0.01 0.07 -0.16 -0.04 3.23 3.10 2kzrA8 TRP 1 HB3 0.01 -0.07 -0.21 -0.04 3.23 2.93 2kzrA8 TRP 1 HD1 0.01 0.02 -0.00 -0.04 7.22 7.20 2kzrA8 TRP 1 HE1 0.01 -0.00 -0.04 -0.04 10.20 10.12 2kzrA8 TRP 1 HE3 0.01 -0.06 -0.30 -0.04 7.59 7.21 2kzrA8 TRP 1 HZ2 0.01 -0.03 -0.01 -0.04 7.44 7.37 2kzrA8 TRP 1 HZ3 0.01 0.26 -0.06 -0.04 7.13 7.31 2kzrA8 TRP 1 HH2 0.01 0.12 -0.04 -0.04 7.19 7.24 2kzrA8 ARG 2 H 0.10 0.10 0.03 -0.55 8.46 8.14 2kzrA8 ARG 2 HA 0.09 0.23 0.64 -0.75 4.34 4.54 2kzrA8 ARG 2 HB2 0.04 0.02 0.07 -0.04 1.90 1.99 2kzrA8 ARG 2 HB3 0.05 0.01 0.06 -0.04 1.80 1.89 2kzrA8 ARG 2 HG2 0.03 -0.03 0.07 -0.04 1.67 1.70 2kzrA8 ARG 2 HG3 0.01 -0.03 0.11 -0.04 1.67 1.72 2kzrA8 ARG 2 HD2 0.02 0.02 0.02 -0.04 3.22 3.23 2kzrA8 ARG 2 HD3 0.02 0.00 0.01 -0.04 3.22 3.22 2kzrA8 VAL 3 H 0.12 0.66 0.13 -0.55 8.24 8.59 2kzrA8 VAL 3 HA 0.04 -0.18 0.55 -0.75 4.13 3.78 2kzrA8 VAL 3 HB 0.11 0.04 0.12 -0.04 2.12 2.35 2kzrA8 VAL 3 HG13 0.07 0.01 -0.11 -0.04 0.97 0.90 2kzrA8 VAL 3 HG23 0.23 0.08 -0.21 -0.04 0.95 1.00 2kzrA8 ARG 4 H 0.02 0.32 0.25 -0.55 8.46 8.50 2kzrA8 ARG 4 HA 0.04 0.28 0.91 -0.75 4.34 4.82 2kzrA8 ARG 4 HB2 0.01 0.07 -0.00 -0.04 1.90 1.94 2kzrA8 ARG 4 HB3 0.02 -0.03 -0.04 -0.04 1.80 1.71 2kzrA8 ARG 4 HG2 0.02 0.01 -0.08 -0.04 1.67 1.57 2kzrA8 ARG 4 HG3 0.01 -0.01 0.01 -0.04 1.67 1.63 2kzrA8 ARG 4 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.08 2kzrA8 ARG 4 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 2kzrA8 CYS 5 H 0.06 0.58 0.27 -0.55 8.50 8.87 2kzrA8 CYS 5 HA 0.03 0.29 1.05 -0.75 4.58 5.20 2kzrA8 CYS 5 HB2 0.06 -0.05 0.12 -0.04 2.97 3.06 2kzrA8 CYS 5 HB3 0.03 0.01 0.02 -0.04 2.97 2.99 2kzrA8 LYS 6 H 0.02 0.33 0.02 -0.55 8.42 8.24 2kzrA8 LYS 6 HA 0.03 0.05 0.63 -0.75 4.32 4.28 2kzrA8 LYS 6 HB2 0.01 -0.02 -0.03 -0.04 1.87 1.79 2kzrA8 LYS 6 HB3 0.01 -0.06 0.04 -0.04 1.79 1.73 2kzrA8 LYS 6 HG2 0.00 -0.01 -0.07 -0.04 1.46 1.34 2kzrA8 LYS 6 HG3 0.01 0.07 -0.24 -0.04 1.46 1.26 2kzrA8 LYS 6 HD2 0.01 0.01 -0.07 -0.04 1.69 1.60 2kzrA8 LYS 6 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 2kzrA8 LYS 6 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 2kzrA8 LYS 6 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 2kzrA8 ALA 7 H 0.06 0.39 0.11 -0.55 8.40 8.42 2kzrA8 ALA 7 HA 0.03 0.52 0.93 -0.75 4.34 5.06 2kzrA8 ALA 7 HB3 0.06 -0.00 0.01 -0.04 1.41 1.44 2kzrA8 LYS 8 H 0.02 0.22 0.12 -0.55 8.42 8.23 2kzrA8 LYS 8 HA 0.02 0.09 0.44 -0.75 4.32 4.12 2kzrA8 LYS 8 HB2 0.01 0.02 0.05 -0.04 1.87 1.91 2kzrA8 LYS 8 HB3 0.01 0.02 0.07 -0.04 1.79 1.86 2kzrA8 LYS 8 HG2 0.01 0.05 -0.01 -0.04 1.46 1.47 2kzrA8 LYS 8 HG3 0.01 -0.00 0.01 -0.04 1.46 1.43 2kzrA8 LYS 8 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 2kzrA8 LYS 8 HD3 0.01 -0.04 0.02 -0.04 1.68 1.62 2kzrA8 LYS 8 HE2 0.00 0.02 0.03 -0.04 2.99 3.01 2kzrA8 LYS 8 HE3 0.01 0.00 0.05 -0.04 2.99 3.01 2kzrA8 GLY 9 H 0.06 0.07 -0.14 -0.55 8.43 7.87 2kzrA8 GLY 9 HA2 0.06 0.14 0.72 -0.51 4.01 4.42 2kzrA8 GLY 9 HA3 0.12 0.07 0.35 -0.51 4.01 4.04 2kzrA8 GLY 10 H 0.06 0.20 -0.67 -0.55 8.43 7.46 2kzrA8 GLY 10 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 2kzrA8 GLY 10 HA3 -0.04 0.13 0.54 -0.51 4.01 4.14 2kzrA8 THR 11 H -0.05 0.11 0.15 -0.55 8.28 7.94 2kzrA8 THR 11 HA 0.04 0.23 0.85 -0.75 4.39 4.76 2kzrA8 THR 11 HB -0.04 -0.01 0.12 -0.04 4.32 4.35 2kzrA8 THR 11 HG23 0.01 0.01 -0.19 -0.04 1.22 1.01 2kzrA8 HIS 12 H 0.13 0.52 0.33 -0.55 8.41 8.85 2kzrA8 HIS 12 HA 0.01 0.18 0.82 -0.75 4.63 4.88 2kzrA8 HIS 12 HB2 0.01 -0.03 0.02 -0.04 3.26 3.22 2kzrA8 HIS 12 HB3 0.01 0.00 -0.01 -0.04 3.20 3.16 2kzrA8 HIS 12 HD2 0.00 0.15 -0.32 -0.04 6.97 6.77 2kzrA8 HIS 12 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 2kzrA8 LEU 13 H 0.11 0.22 0.13 -0.55 8.37 8.29 2kzrA8 LEU 13 HA 0.06 0.26 0.86 -0.75 4.35 4.77 2kzrA8 LEU 13 HB2 0.03 0.00 -0.08 -0.04 1.64 1.55 2kzrA8 LEU 13 HB3 0.04 -0.02 0.09 -0.04 1.64 1.70 2kzrA8 LEU 13 HG 0.03 -0.03 -0.08 -0.04 1.64 1.52 2kzrA8 LEU 13 HD13 0.05 -0.00 -0.30 -0.04 0.93 0.63 2kzrA8 LEU 13 HD23 0.03 0.05 -0.27 -0.04 0.89 0.66 2kzrA8 LEU 14 H 0.06 0.72 0.19 -0.55 8.37 8.80 2kzrA8 LEU 14 HA 0.04 0.11 0.87 -0.75 4.35 4.62 2kzrA8 LEU 14 HB2 0.06 0.02 0.16 -0.04 1.64 1.84 2kzrA8 LEU 14 HB3 0.04 0.05 0.01 -0.04 1.64 1.70 2kzrA8 LEU 14 HG 0.02 0.04 -0.10 -0.04 1.64 1.56 2kzrA8 LEU 14 HD13 0.05 -0.03 -0.26 -0.04 0.93 0.65 2kzrA8 LEU 14 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 2kzrA8 GLN 15 H 0.04 0.18 0.12 -0.55 8.47 8.27 2kzrA8 GLN 15 HA 0.06 0.22 0.80 -0.75 4.36 4.68 2kzrA8 GLN 15 HB2 0.03 0.04 0.05 -0.04 2.15 2.23 2kzrA8 GLN 15 HB3 0.03 -0.07 0.10 -0.04 2.02 2.04 2kzrA8 GLN 15 HG2 0.04 0.01 -0.11 -0.04 2.40 2.30 2kzrA8 GLN 15 HG3 0.03 0.01 -0.01 -0.04 2.39 2.39 2kzrA8 GLN 15 HE21 0.06 0.02 -0.05 -0.04 6.97 6.96 2kzrA8 GLN 15 HE22 0.05 -0.10 0.06 -0.04 7.69 7.66 2kzrA8 GLY 16 H 0.03 0.18 0.10 -0.55 8.43 8.19 2kzrA8 GLY 16 HA2 -0.00 -0.00 0.28 -0.51 4.01 3.77 2kzrA8 GLY 16 HA3 0.00 0.14 0.61 -0.51 4.01 4.25 2kzrA8 LEU 17 H 0.04 0.14 -0.26 -0.55 8.37 7.75 2kzrA8 LEU 17 HA -0.05 -0.00 0.69 -0.75 4.35 4.23 2kzrA8 LEU 17 HB2 0.15 0.31 0.17 -0.04 1.64 2.23 2kzrA8 LEU 17 HB3 0.10 -0.01 0.01 -0.04 1.64 1.69 2kzrA8 LEU 17 HG 0.05 0.05 -0.31 -0.04 1.64 1.38 2kzrA8 LEU 17 HD13 0.10 0.01 -0.01 -0.04 0.93 0.99 2kzrA8 LEU 17 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.73 2kzrA8 SER 18 H -0.24 0.05 0.11 -0.55 8.46 7.83 2kzrA8 SER 18 HA -0.58 0.30 0.73 -0.75 4.49 4.19 2kzrA8 SER 18 HB2 -0.29 -0.15 0.15 -0.04 3.95 3.62 2kzrA8 SER 18 HB3 -0.19 0.12 -0.06 -0.04 3.93 3.76 2kzrA8 SER 19 H -0.59 0.16 0.12 -0.55 8.46 7.61 2kzrA8 SER 19 HA -1.56 0.21 0.50 -0.75 4.49 2.88 2kzrA8 SER 19 HB2 -0.11 0.04 0.02 -0.04 3.95 3.86 2kzrA8 SER 19 HB3 -0.14 0.07 0.10 -0.04 3.93 3.91 2kzrA8 ARG 20 H -0.27 0.10 -0.05 -0.55 8.46 7.68 2kzrA8 ARG 20 HA -0.13 0.10 0.75 -0.75 4.34 4.32 2kzrA8 ARG 20 HB2 -0.10 0.01 0.11 -0.04 1.90 1.89 2kzrA8 ARG 20 HB3 -0.07 0.04 0.17 -0.04 1.80 1.90 2kzrA8 ARG 20 HG2 -0.05 0.04 0.01 -0.04 1.67 1.64 2kzrA8 ARG 20 HG3 -0.06 0.02 -0.07 -0.04 1.67 1.52 2kzrA8 ARG 20 HD2 -0.04 0.07 -0.04 -0.04 3.22 3.16 2kzrA8 ARG 20 HD3 -0.11 -0.17 -0.15 -0.04 3.22 2.76 2kzrA8 THR 21 H -0.27 0.21 -0.55 -0.55 8.28 7.12 2kzrA8 THR 21 HA -0.09 0.08 0.72 -0.75 4.39 4.34 2kzrA8 THR 21 HB -0.14 0.10 0.11 -0.04 4.32 4.35 2kzrA8 THR 21 HG23 -0.04 0.04 -0.11 -0.04 1.22 1.08 2kzrA8 ARG 22 H -0.05 0.09 0.18 -0.55 8.46 8.13 2kzrA8 ARG 22 HA -0.02 0.30 0.23 -0.75 4.34 4.09 2kzrA8 ARG 22 HB2 -0.02 -0.15 0.10 -0.04 1.90 1.79 2kzrA8 ARG 22 HB3 -0.02 0.18 0.26 -0.04 1.80 2.17 2kzrA8 ARG 22 HG2 -0.03 0.23 0.02 -0.04 1.67 1.85 2kzrA8 ARG 22 HG3 -0.04 0.03 0.11 -0.04 1.67 1.73 2kzrA8 ARG 22 HD2 -0.02 -0.05 0.05 -0.04 3.22 3.16 2kzrA8 ARG 22 HD3 -0.02 0.02 0.05 -0.04 3.22 3.23 2kzrA8 LEU 23 H -0.01 0.34 0.05 -0.55 8.37 8.21 2kzrA8 LEU 23 HA 0.00 0.03 0.45 -0.75 4.35 4.08 2kzrA8 LEU 23 HB2 0.00 0.06 0.11 -0.04 1.64 1.77 2kzrA8 LEU 23 HB3 -0.00 -0.03 0.18 -0.04 1.64 1.75 2kzrA8 LEU 23 HG -0.00 -0.02 -0.33 -0.04 1.64 1.24 2kzrA8 LEU 23 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 2kzrA8 LEU 23 HD23 -0.00 -0.02 -0.39 -0.04 0.89 0.43 2kzrA8 ARG 24 H -0.01 0.48 0.07 -0.55 8.46 8.45 2kzrA8 ARG 24 HA -0.01 0.08 0.33 -0.75 4.34 3.99 2kzrA8 ARG 24 HB2 -0.01 0.05 0.01 -0.04 1.90 1.91 2kzrA8 ARG 24 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.84 2kzrA8 ARG 24 HG2 -0.01 0.21 0.09 -0.04 1.67 1.92 2kzrA8 ARG 24 HG3 -0.01 -0.05 -0.06 -0.04 1.67 1.50 2kzrA8 ARG 24 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2kzrA8 ARG 24 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.13 2kzrA8 GLU 25 H -0.02 0.08 -0.56 -0.55 8.60 7.56 2kzrA8 GLU 25 HA -0.01 0.13 0.46 -0.75 4.29 4.11 2kzrA8 GLU 25 HB2 -0.03 0.11 0.06 -0.04 2.09 2.19 2kzrA8 GLU 25 HB3 -0.03 0.07 0.04 -0.04 1.99 2.03 2kzrA8 GLU 25 HG2 -0.02 -0.09 0.04 -0.04 2.34 2.23 2kzrA8 GLU 25 HG3 -0.04 -0.03 0.10 -0.04 2.34 2.33 2kzrA8 LEU 26 H -0.01 0.47 -0.09 -0.55 8.37 8.19 2kzrA8 LEU 26 HA 0.00 0.06 0.25 -0.75 4.35 3.91 2kzrA8 LEU 26 HB2 0.00 0.07 -0.00 -0.04 1.64 1.67 2kzrA8 LEU 26 HB3 0.01 -0.00 0.18 -0.04 1.64 1.79 2kzrA8 LEU 26 HG 0.04 0.01 -0.08 -0.04 1.64 1.57 2kzrA8 LEU 26 HD13 0.02 -0.00 -0.20 -0.04 0.93 0.71 2kzrA8 LEU 26 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 2kzrA8 GLN 27 H -0.00 0.54 0.11 -0.55 8.47 8.57 2kzrA8 GLN 27 HA -0.00 0.03 0.46 -0.75 4.36 4.09 2kzrA8 GLN 27 HB2 -0.00 0.11 0.04 -0.04 2.15 2.26 2kzrA8 GLN 27 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.98 2kzrA8 GLN 27 HG2 0.00 -0.02 -0.04 -0.04 2.40 2.30 2kzrA8 GLN 27 HG3 0.00 -0.03 0.03 -0.04 2.39 2.35 2kzrA8 GLN 27 HE21 -0.00 -0.15 -0.18 -0.04 6.97 6.60 2kzrA8 GLN 27 HE22 -0.00 0.26 0.15 -0.04 7.69 8.07 2kzrA8 GLY 28 H -0.01 0.13 -0.78 -0.55 8.43 7.23 2kzrA8 GLY 28 HA2 -0.01 0.01 0.46 -0.51 4.01 3.96 2kzrA8 GLY 28 HA3 -0.01 0.21 0.27 -0.51 4.01 3.98 2kzrA8 GLN 29 H -0.01 0.41 -0.21 -0.55 8.47 8.12 2kzrA8 GLN 29 HA -0.01 0.08 0.54 -0.75 4.36 4.22 2kzrA8 GLN 29 HB2 0.00 0.10 0.13 -0.04 2.15 2.34 2kzrA8 GLN 29 HB3 0.00 -0.04 0.04 -0.04 2.02 1.97 2kzrA8 GLN 29 HG2 -0.00 -0.06 0.00 -0.04 2.40 2.30 2kzrA8 GLN 29 HG3 -0.01 0.29 0.06 -0.04 2.39 2.70 2kzrA8 GLN 29 HE21 0.02 -0.06 -0.08 -0.04 6.97 6.80 2kzrA8 GLN 29 HE22 0.02 0.09 -0.28 -0.04 7.69 7.48 2kzrA8 ILE 30 H -0.01 0.45 -0.06 -0.55 8.25 8.08 2kzrA8 ILE 30 HA -0.03 -0.02 0.39 -0.75 4.18 3.77 2kzrA8 ILE 30 HB -0.01 0.10 0.12 -0.04 1.89 2.06 2kzrA8 ILE 30 HG12 0.00 -0.03 -0.03 -0.04 1.49 1.39 2kzrA8 ILE 30 HG13 0.00 0.26 -0.01 -0.04 1.21 1.42 2kzrA8 ILE 30 HG23 -0.02 0.03 -0.13 -0.04 0.93 0.77 2kzrA8 ILE 30 HD13 0.01 -0.02 -0.14 -0.04 0.88 0.68 2kzrA8 ALA 31 H -0.02 0.44 -0.32 -0.55 8.40 7.96 2kzrA8 ALA 31 HA -0.03 0.07 -0.16 -0.75 4.34 3.46 2kzrA8 ALA 31 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 2kzrA8 ALA 32 H -0.03 0.19 -0.68 -0.55 8.40 7.33 2kzrA8 ALA 32 HA -0.02 0.10 0.63 -0.75 4.34 4.30 2kzrA8 ALA 32 HB3 -0.02 0.02 0.09 -0.04 1.41 1.47 2kzrA8 ILE 33 H -0.06 0.31 -0.07 -0.55 8.25 7.88 2kzrA8 ILE 33 HA -0.07 0.08 0.44 -0.75 4.18 3.88 2kzrA8 ILE 33 HB -0.08 -0.07 0.16 -0.04 1.89 1.86 2kzrA8 ILE 33 HG12 -0.02 0.16 0.03 -0.04 1.49 1.62 2kzrA8 ILE 33 HG13 -0.00 -0.09 -0.06 -0.04 1.21 1.01 2kzrA8 ILE 33 HG23 -0.13 -0.01 -0.18 -0.04 0.93 0.57 2kzrA8 ILE 33 HD13 0.01 0.01 0.02 -0.04 0.88 0.88 2kzrA8 THR 34 H -0.16 0.37 0.19 -0.55 8.28 8.13 2kzrA8 THR 34 HA -0.46 0.21 0.71 -0.75 4.39 4.09 2kzrA8 THR 34 HB -0.30 0.03 0.03 -0.04 4.32 4.03 2kzrA8 THR 34 HG23 -0.07 -0.04 0.01 -0.04 1.22 1.08 2kzrA8 GLY 35 H -0.09 0.21 -0.29 -0.55 8.43 7.73 2kzrA8 GLY 35 HA2 -0.04 0.32 0.19 -0.51 4.01 3.98 2kzrA8 GLY 35 HA3 -0.04 0.09 0.41 -0.51 4.01 3.96 2kzrA8 ILE 36 H -0.04 0.05 -0.51 -0.55 8.25 7.20 2kzrA8 ILE 36 HA -0.01 -0.01 0.47 -0.75 4.18 3.88 2kzrA8 ILE 36 HB -0.02 -0.03 -0.04 -0.04 1.89 1.76 2kzrA8 ILE 36 HG12 -0.03 -0.03 -0.12 -0.04 1.49 1.27 2kzrA8 ILE 36 HG13 -0.01 0.08 -0.06 -0.04 1.21 1.18 2kzrA8 ILE 36 HG23 -0.01 0.09 -0.08 -0.04 0.93 0.90 2kzrA8 ILE 36 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.72 2kzrA8 ALA 37 H -0.01 0.06 0.21 -0.55 8.40 8.11 2kzrA8 ALA 37 HA -0.01 0.14 0.33 -0.75 4.34 4.04 2kzrA8 ALA 37 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 2kzrA8 PRO 38 HA -0.01 0.10 0.38 -0.51 4.44 4.40 2kzrA8 PRO 38 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.24 2kzrA8 PRO 38 HB3 -0.01 -0.00 0.01 -0.04 2.02 1.98 2kzrA8 PRO 38 HG2 -0.01 0.02 0.01 -0.04 2.03 2.01 2kzrA8 PRO 38 HG3 -0.01 0.06 -0.02 -0.04 2.03 2.02 2kzrA8 PRO 38 HD2 -0.01 0.10 0.17 -0.04 3.68 3.90 2kzrA8 PRO 38 HD3 -0.01 0.24 0.14 -0.04 3.65 3.99 2kzrA8 GLY 39 H -0.01 0.14 -0.42 -0.55 8.43 7.60 2kzrA8 GLY 39 HA2 -0.00 0.16 0.65 -0.51 4.01 4.30 2kzrA8 GLY 39 HA3 -0.00 0.05 0.30 -0.51 4.01 3.84 2kzrA8 SER 40 H -0.01 0.31 -0.42 -0.55 8.46 7.80 2kzrA8 SER 40 HA -0.00 0.03 0.46 -0.75 4.49 4.22 2kzrA8 SER 40 HB2 -0.01 0.17 -0.07 -0.04 3.95 4.00 2kzrA8 SER 40 HB3 -0.00 -0.42 0.17 -0.04 3.93 3.64 2kzrA8 GLN 41 H -0.00 0.18 0.02 -0.55 8.47 8.11 2kzrA8 GLN 41 HA -0.00 0.06 0.56 -0.75 4.36 4.22 2kzrA8 GLN 41 HB2 -0.00 -0.09 0.12 -0.04 2.15 2.13 2kzrA8 GLN 41 HB3 -0.01 0.34 -0.08 -0.04 2.02 2.24 2kzrA8 GLN 41 HG2 -0.01 0.04 -0.20 -0.04 2.40 2.18 2kzrA8 GLN 41 HG3 -0.01 0.19 -0.32 -0.04 2.39 2.21 2kzrA8 GLN 41 HE21 -0.01 0.11 -0.42 -0.04 6.97 6.61 2kzrA8 GLN 41 HE22 -0.01 -0.13 -0.04 -0.04 7.69 7.47 2kzrA8 ARG 42 H -0.00 0.22 0.24 -0.55 8.46 8.36 2kzrA8 ARG 42 HA -0.00 0.13 0.66 -0.75 4.34 4.37 2kzrA8 ARG 42 HB2 -0.00 0.06 -0.29 -0.04 1.90 1.63 2kzrA8 ARG 42 HB3 -0.01 -0.01 -0.12 -0.04 1.80 1.63 2kzrA8 ARG 42 HG2 -0.01 0.03 0.03 -0.04 1.67 1.68 2kzrA8 ARG 42 HG3 -0.00 -0.10 0.16 -0.04 1.67 1.69 2kzrA8 ARG 42 HD2 -0.00 0.17 -0.19 -0.04 3.22 3.16 2kzrA8 ARG 42 HD3 -0.00 -0.04 -0.09 -0.04 3.22 3.04 2kzrA8 ILE 43 H -0.00 0.19 0.13 -0.55 8.25 8.01 2kzrA8 ILE 43 HA -0.01 0.20 0.65 -0.75 4.18 4.27 2kzrA8 ILE 43 HB 0.00 -0.05 0.14 -0.04 1.89 1.94 2kzrA8 ILE 43 HG12 0.02 -0.02 -0.08 -0.04 1.49 1.36 2kzrA8 ILE 43 HG13 0.01 0.08 -0.13 -0.04 1.21 1.12 2kzrA8 ILE 43 HG23 0.00 -0.00 -0.17 -0.04 0.93 0.72 2kzrA8 ILE 43 HD13 0.01 -0.03 -0.21 -0.04 0.88 0.60 2kzrA8 LEU 44 H -0.02 0.46 0.26 -0.55 8.37 8.52 2kzrA8 LEU 44 HA -0.06 0.05 0.78 -0.75 4.35 4.36 2kzrA8 LEU 44 HB2 -0.04 0.07 0.12 -0.04 1.64 1.74 2kzrA8 LEU 44 HB3 -0.06 0.02 0.20 -0.04 1.64 1.75 2kzrA8 LEU 44 HG -0.03 0.02 -0.03 -0.04 1.64 1.56 2kzrA8 LEU 44 HD13 -0.03 0.05 -0.07 -0.04 0.93 0.84 2kzrA8 LEU 44 HD23 -0.02 -0.03 -0.32 -0.04 0.89 0.49 2kzrA8 VAL 45 H -0.17 0.16 0.24 -0.55 8.24 7.93 2kzrA8 VAL 45 HA -0.14 0.34 1.10 -0.75 4.13 4.68 2kzrA8 VAL 45 HB -0.75 -0.11 0.16 -0.04 2.12 1.38 2kzrA8 VAL 45 HG13 -0.16 0.00 -0.10 -0.04 0.97 0.68 2kzrA8 VAL 45 HG23 -0.76 0.07 -0.08 -0.04 0.95 0.14 2kzrA8 GLY 46 H -0.10 0.28 0.32 -0.55 8.43 8.38 2kzrA8 GLY 46 HA2 -0.03 0.04 0.44 -0.51 4.01 3.95 2kzrA8 GLY 46 HA3 0.02 -0.04 0.38 -0.51 4.01 3.86 2kzrA8 TYR 47 H -0.20 -0.05 -0.16 -0.55 8.29 7.32 2kzrA8 TYR 47 HA -0.00 0.17 0.71 -0.75 4.56 4.68 2kzrA8 TYR 47 HB2 -0.01 0.06 0.12 -0.04 3.06 3.19 2kzrA8 TYR 47 HB3 -0.01 -0.03 0.05 -0.04 2.98 2.95 2kzrA8 TYR 47 HD2 -0.01 0.04 -0.04 -0.04 7.15 7.10 2kzrA8 TYR 47 HE2 -0.01 0.01 -0.00 -0.04 6.85 6.81 2kzrA8 PRO 48 HA 0.01 0.08 0.44 -0.51 4.44 4.46 2kzrA8 PRO 48 HB2 0.11 -0.03 0.12 -0.04 2.28 2.45 2kzrA8 PRO 48 HB3 0.04 0.06 0.08 -0.04 2.02 2.16 2kzrA8 PRO 48 HG2 0.07 0.01 0.09 -0.04 2.03 2.16 2kzrA8 PRO 48 HG3 0.05 0.05 0.10 -0.04 2.03 2.18 2kzrA8 PRO 48 HD2 0.19 0.04 0.19 -0.04 3.68 4.07 2kzrA8 PRO 48 HD3 0.09 0.14 0.14 -0.04 3.65 3.97 2kzrA8 PRO 49 HA -0.15 0.08 0.59 -0.51 4.44 4.45 2kzrA8 PRO 49 HB2 -0.06 -0.19 0.19 -0.04 2.28 2.18 2kzrA8 PRO 49 HB3 -0.13 -0.16 0.29 -0.04 2.02 1.99 2kzrA8 PRO 49 HG2 -0.03 0.01 0.07 -0.04 2.03 2.03 2kzrA8 PRO 49 HG3 -0.05 0.07 0.13 -0.04 2.03 2.15 2kzrA8 PRO 49 HD2 -0.02 0.05 0.23 -0.04 3.68 3.90 2kzrA8 PRO 49 HD3 -0.06 0.32 0.25 -0.04 3.65 4.12 2kzrA8 GLU 50 H -0.03 0.15 0.21 -0.55 8.60 8.38 2kzrA8 GLU 50 HA 0.01 0.19 0.61 -0.75 4.29 4.34 2kzrA8 GLU 50 HB2 0.00 -0.09 0.10 -0.04 2.09 2.06 2kzrA8 GLU 50 HB3 0.01 0.03 0.11 -0.04 1.99 2.11 2kzrA8 GLU 50 HG2 0.03 -0.01 0.09 -0.04 2.34 2.41 2kzrA8 GLU 50 HG3 0.03 0.03 0.05 -0.04 2.34 2.40 2kzrA8 CYS 51 H -0.03 -0.00 -0.18 -0.55 8.50 7.75 2kzrA8 CYS 51 HA -0.02 0.04 0.21 -0.75 4.58 4.06 2kzrA8 CYS 51 HB2 -0.00 0.19 0.15 -0.04 2.97 3.27 2kzrA8 CYS 51 HB3 -0.01 -0.02 0.12 -0.04 2.97 3.02 2kzrA8 LEU 52 H -0.01 -0.09 -0.22 -0.55 8.37 7.51 2kzrA8 LEU 52 HA 0.00 0.05 0.14 -0.75 4.35 3.79 2kzrA8 LEU 52 HB2 0.01 0.02 -0.07 -0.04 1.64 1.55 2kzrA8 LEU 52 HB3 0.00 0.01 0.02 -0.04 1.64 1.63 2kzrA8 LEU 52 HG -0.00 0.04 0.06 -0.04 1.64 1.69 2kzrA8 LEU 52 HD13 0.01 0.00 -0.03 -0.04 0.93 0.88 2kzrA8 LEU 52 HD23 -0.02 -0.03 0.11 -0.04 0.89 0.91 2kzrA8 ASP 53 H 0.00 0.14 0.11 -0.55 8.40 8.11 2kzrA8 ASP 53 HA -0.00 0.13 0.76 -0.75 4.63 4.77 2kzrA8 ASP 53 HB2 -0.00 0.10 0.07 -0.04 2.71 2.84 2kzrA8 ASP 53 HB3 0.00 -0.04 0.17 -0.04 2.70 2.79 2kzrA8 LEU 54 H 0.00 0.24 0.10 -0.55 8.37 8.17 2kzrA8 LEU 54 HA 0.00 0.00 0.55 -0.75 4.35 4.15 2kzrA8 LEU 54 HB2 0.00 0.05 0.22 -0.04 1.64 1.87 2kzrA8 LEU 54 HB3 0.00 -0.01 0.07 -0.04 1.64 1.66 2kzrA8 LEU 54 HG 0.01 -0.00 -0.04 -0.04 1.64 1.57 2kzrA8 LEU 54 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2kzrA8 LEU 54 HD23 0.01 0.00 -0.01 -0.04 0.89 0.86 2kzrA8 SER 55 H 0.00 0.21 0.26 -0.55 8.46 8.39 2kzrA8 SER 55 HA -0.00 0.21 0.72 -0.75 4.49 4.66 2kzrA8 SER 55 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 2kzrA8 SER 55 HB3 0.00 0.04 -0.11 -0.04 3.93 3.82 2kzrA8 ASP 56 H 0.00 0.09 0.02 -0.55 8.40 7.97 2kzrA8 ASP 56 HA -0.00 0.21 0.91 -0.75 4.63 4.99 2kzrA8 ASP 56 HB2 0.00 0.11 0.05 -0.04 2.71 2.83 2kzrA8 ASP 56 HB3 0.00 -0.02 0.20 -0.04 2.70 2.83 2kzrA8 ARG 57 H -0.00 0.28 0.12 -0.55 8.46 8.30 2kzrA8 ARG 57 HA -0.00 0.08 0.28 -0.75 4.34 3.94 2kzrA8 ARG 57 HB2 -0.01 0.00 0.08 -0.04 1.90 1.93 2kzrA8 ARG 57 HB3 -0.00 0.10 0.09 -0.04 1.80 1.95 2kzrA8 ARG 57 HG2 -0.00 -0.03 0.10 -0.04 1.67 1.70 2kzrA8 ARG 57 HG3 -0.01 0.02 -0.14 -0.04 1.67 1.50 2kzrA8 ARG 57 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2kzrA8 ARG 57 HD3 -0.00 0.05 0.02 -0.04 3.22 3.24 2kzrA8 ASP 58 H -0.00 0.05 -0.30 -0.55 8.40 7.59 2kzrA8 ASP 58 HA -0.01 0.12 0.47 -0.75 4.63 4.45 2kzrA8 ASP 58 HB2 -0.01 0.01 0.03 -0.04 2.71 2.70 2kzrA8 ASP 58 HB3 -0.01 0.01 0.01 -0.04 2.70 2.68 2kzrA8 ILE 59 H -0.00 0.13 -0.25 -0.55 8.25 7.58 2kzrA8 ILE 59 HA -0.00 0.03 0.38 -0.75 4.18 3.84 2kzrA8 ILE 59 HB 0.00 -0.06 0.13 -0.04 1.89 1.92 2kzrA8 ILE 59 HG12 0.02 0.13 -0.06 -0.04 1.49 1.54 2kzrA8 ILE 59 HG13 0.01 -0.02 0.08 -0.04 1.21 1.23 2kzrA8 ILE 59 HG23 0.01 0.08 0.04 -0.04 0.93 1.01 2kzrA8 ILE 59 HD13 0.01 0.01 -0.05 -0.04 0.88 0.82 2kzrA8 THR 60 H 0.00 0.06 0.23 -0.55 8.28 8.02 2kzrA8 THR 60 HA -0.02 0.43 0.61 -0.75 4.39 4.65 2kzrA8 THR 60 HB -0.06 -0.04 0.12 -0.04 4.32 4.30 2kzrA8 THR 60 HG23 -0.03 0.05 -0.11 -0.04 1.22 1.09 2kzrA8 LEU 61 H -0.05 0.33 0.20 -0.55 8.37 8.30 2kzrA8 LEU 61 HA 0.10 -0.04 0.36 -0.75 4.35 4.02 2kzrA8 LEU 61 HB2 -0.16 0.16 0.13 -0.04 1.64 1.73 2kzrA8 LEU 61 HB3 0.38 0.04 0.13 -0.04 1.64 2.15 2kzrA8 LEU 61 HG -0.07 0.10 0.14 -0.04 1.64 1.77 2kzrA8 LEU 61 HD13 0.01 0.07 0.00 -0.04 0.93 0.97 2kzrA8 LEU 61 HD23 0.06 -0.04 -0.08 -0.04 0.89 0.78 2kzrA8 GLY 62 H 0.02 -0.03 -0.30 -0.55 8.43 7.58 2kzrA8 GLY 62 HA2 0.19 0.15 0.66 -0.51 4.01 4.51 2kzrA8 GLY 62 HA3 0.07 -0.07 0.28 -0.51 4.01 3.78 2kzrA8 ASP 63 H 0.05 0.08 -0.05 -0.55 8.40 7.92 2kzrA8 ASP 63 HA 0.04 0.09 0.55 -0.75 4.63 4.56 2kzrA8 ASP 63 HB2 0.03 0.02 0.07 -0.04 2.71 2.79 2kzrA8 ASP 63 HB3 0.03 -0.00 0.06 -0.04 2.70 2.74 2kzrA8 LEU 64 H 0.06 0.25 -0.03 -0.55 8.37 8.11 2kzrA8 LEU 64 HA 0.05 0.08 0.49 -0.75 4.35 4.22 2kzrA8 LEU 64 HB2 0.08 -0.03 0.01 -0.04 1.64 1.66 2kzrA8 LEU 64 HB3 0.06 -0.01 -0.01 -0.04 1.64 1.63 2kzrA8 LEU 64 HG 0.03 0.03 -0.14 -0.04 1.64 1.52 2kzrA8 LEU 64 HD13 0.03 -0.02 -0.25 -0.04 0.93 0.65 2kzrA8 LEU 64 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2kzrA8 PRO 65 HA 0.09 0.21 0.42 -0.51 4.44 4.65 2kzrA8 PRO 65 HB2 0.08 -0.02 0.13 -0.04 2.28 2.43 2kzrA8 PRO 65 HB3 0.09 0.05 0.04 -0.04 2.02 2.17 2kzrA8 PRO 65 HG2 -0.00 0.02 -0.11 -0.04 2.03 1.90 2kzrA8 PRO 65 HG3 0.01 -0.03 0.03 -0.04 2.03 1.99 2kzrA8 PRO 65 HD2 0.04 0.06 0.05 -0.04 3.68 3.78 2kzrA8 PRO 65 HD3 0.04 0.12 0.14 -0.04 3.65 3.91 2kzrA8 ILE 66 H 0.13 0.18 -0.73 -0.55 8.25 7.27 2kzrA8 ILE 66 HA 0.08 0.05 0.69 -0.75 4.18 4.24 2kzrA8 ILE 66 HB 0.25 0.01 0.08 -0.04 1.89 2.19 2kzrA8 ILE 66 HG12 0.10 -0.01 -0.07 -0.04 1.49 1.47 2kzrA8 ILE 66 HG13 0.08 0.04 -0.08 -0.04 1.21 1.20 2kzrA8 ILE 66 HG23 0.31 -0.00 -0.18 -0.04 0.93 1.01 2kzrA8 ILE 66 HD13 0.06 -0.03 -0.16 -0.04 0.88 0.71 2kzrA8 GLN 67 H -0.02 0.15 0.09 -0.55 8.47 8.14 2kzrA8 GLN 67 HA -0.76 0.21 0.58 -0.75 4.36 3.65 2kzrA8 GLN 67 HB2 -0.15 -0.05 -0.07 -0.04 2.15 1.85 2kzrA8 GLN 67 HB3 -0.34 -0.01 0.05 -0.04 2.02 1.68 2kzrA8 GLN 67 HG2 -0.14 0.15 -0.16 -0.04 2.40 2.21 2kzrA8 GLN 67 HG3 -0.03 0.03 -0.36 -0.04 2.39 1.98 2kzrA8 GLN 67 HE21 -0.14 0.02 -0.01 -0.04 6.97 6.79 2kzrA8 GLN 67 HE22 -0.08 -0.02 -0.02 -0.04 7.69 7.52 2kzrA8 SER 68 H -0.97 0.17 0.03 -0.55 8.46 7.15 2kzrA8 SER 68 HA -0.15 0.02 0.25 -0.75 4.49 3.86 2kzrA8 SER 68 HB2 -0.90 0.06 0.08 -0.04 3.95 3.15 2kzrA8 SER 68 HB3 -0.41 0.03 0.13 -0.04 3.93 3.64 2kzrA8 GLY 69 H -0.03 0.14 -0.15 -0.55 8.43 7.85 2kzrA8 GLY 69 HA2 -0.01 0.20 0.44 -0.51 4.01 4.13 2kzrA8 GLY 69 HA3 -0.04 0.05 0.52 -0.51 4.01 4.03 2kzrA8 ASP 70 H -0.06 0.30 -0.29 -0.55 8.40 7.80 2kzrA8 ASP 70 HA -0.00 0.11 0.59 -0.75 4.63 4.57 2kzrA8 ASP 70 HB2 -0.05 -0.01 -0.06 -0.04 2.71 2.55 2kzrA8 ASP 70 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.71 2kzrA8 MET 71 H 0.03 0.09 0.17 -0.55 8.47 8.21 2kzrA8 MET 71 HA 0.01 0.27 0.74 -0.75 4.52 4.78 2kzrA8 MET 71 HB2 0.01 0.06 0.09 -0.04 2.15 2.28 2kzrA8 MET 71 HB3 0.01 -0.14 0.27 -0.04 2.03 2.14 2kzrA8 MET 71 HG2 0.00 0.01 -0.01 -0.04 2.63 2.60 2kzrA8 MET 71 HG3 -0.00 -0.01 -0.22 -0.04 2.56 2.28 2kzrA8 MET 71 HE3 0.01 -0.00 -0.20 -0.04 2.10 1.88 2kzrA8 LEU 72 H 0.01 0.77 0.34 -0.55 8.37 8.95 2kzrA8 LEU 72 HA -0.03 0.34 1.05 -0.75 4.35 4.96 2kzrA8 LEU 72 HB2 0.02 0.03 0.12 -0.04 1.64 1.78 2kzrA8 LEU 72 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 2kzrA8 LEU 72 HG 0.04 -0.06 -0.07 -0.04 1.64 1.50 2kzrA8 LEU 72 HD13 -0.01 0.03 -0.16 -0.04 0.93 0.75 2kzrA8 LEU 72 HD23 0.03 -0.05 -0.24 -0.04 0.89 0.58 2kzrA8 ILE 73 H -0.03 0.39 -0.08 -0.55 8.25 7.98 2kzrA8 ILE 73 HA -0.00 0.16 0.59 -0.75 4.18 4.18 2kzrA8 ILE 73 HB -0.03 -0.11 0.03 -0.04 1.89 1.74 2kzrA8 ILE 73 HG12 -0.02 0.03 -0.10 -0.04 1.49 1.36 2kzrA8 ILE 73 HG13 -0.01 0.01 -0.09 -0.04 1.21 1.09 2kzrA8 ILE 73 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.69 2kzrA8 ILE 73 HD13 -0.03 -0.02 -0.44 -0.04 0.88 0.34 2kzrA8 VAL 74 H 0.01 0.32 0.21 -0.55 8.24 8.23 2kzrA8 VAL 74 HA -0.00 0.15 0.86 -0.75 4.13 4.38 2kzrA8 VAL 74 HB 0.01 -0.03 0.02 -0.04 2.12 2.07 2kzrA8 VAL 74 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.85 2kzrA8 VAL 74 HG23 0.01 0.01 -0.05 -0.04 0.95 0.87 2kzrA8 GLU 75 H -0.00 0.16 0.15 -0.55 8.60 8.36 2kzrA8 GLU 75 HA 0.00 0.13 0.63 -0.75 4.29 4.30 2kzrA8 GLU 75 HB2 -0.00 -0.00 0.07 -0.04 2.09 2.11 2kzrA8 GLU 75 HB3 -0.01 0.04 0.03 -0.04 1.99 2.02 2kzrA8 GLU 75 HG2 -0.01 0.00 0.12 -0.04 2.34 2.42 2kzrA8 GLU 75 HG3 -0.00 0.04 -0.04 -0.04 2.34 2.29 2kzrA8 GLU 76 H -0.00 0.22 0.11 -0.55 8.60 8.38 2kzrA8 GLU 76 HA -0.00 0.21 0.51 -0.75 4.29 4.25 2kzrA8 GLU 76 HB2 0.00 0.04 0.03 -0.04 2.09 2.12 2kzrA8 GLU 76 HB3 0.00 0.01 0.13 -0.04 1.99 2.09 2kzrA8 GLU 76 HG2 -0.00 -0.02 -0.24 -0.04 2.34 2.03 2kzrA8 GLU 76 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 2kzrA8 ASP 77 H -0.00 0.48 0.24 -0.55 8.40 8.57 2kzrA8 ASP 77 HA -0.00 0.21 0.79 -0.75 4.63 4.87 2kzrA8 ASP 77 HB2 -0.00 0.04 -0.05 -0.04 2.71 2.66 2kzrA8 ASP 77 HB3 -0.00 -0.09 0.06 -0.04 2.70 2.63 2kzrA8 GLN 78 H -0.00 0.03 0.08 -0.55 8.47 8.03 2kzrA8 GLN 78 HA -0.00 -0.01 0.22 -0.75 4.36 3.81 2kzrA8 GLN 78 HB2 -0.00 0.21 -0.08 -0.04 2.15 2.23 2kzrA8 GLN 78 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 2kzrA8 GLN 78 HG2 -0.00 -0.02 -0.03 -0.04 2.40 2.31 2kzrA8 GLN 78 HG3 -0.00 -0.04 -0.30 -0.04 2.39 2.01 2kzrA8 GLN 78 HE21 -0.00 0.06 -0.09 -0.04 6.97 6.90 2kzrA8 GLN 78 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.59 2kzrA8 THR 79 H -0.00 -0.04 -0.50 -0.55 8.28 7.19 2kzrA8 THR 79 HA -0.00 0.10 0.34 -0.75 4.39 4.07 2kzrA8 THR 79 HB -0.00 0.02 0.02 -0.04 4.32 4.31 2kzrA8 THR 79 HG23 -0.00 0.01 0.00 -0.04 1.22 1.19 2kzrA8 ARG 80 H -0.00 0.01 -0.28 -0.55 8.46 7.63 2kzrA8 ARG 80 HA -0.00 0.17 0.52 -0.75 4.34 4.28 2kzrA8 ARG 80 HB2 -0.00 0.05 0.13 -0.04 1.90 2.03 2kzrA8 ARG 80 HB3 -0.00 -0.03 0.09 -0.04 1.80 1.81 2kzrA8 ARG 80 HG2 -0.00 0.05 0.07 -0.04 1.67 1.74 2kzrA8 ARG 80 HG3 -0.00 -0.01 -0.37 -0.04 1.67 1.25 2kzrA8 ARG 80 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 2kzrA8 ARG 80 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.15 2kzrA8 PRO 81 HA -0.01 0.00 0.52 -0.51 4.44 4.44 2kzrA8 PRO 81 HB2 -0.00 0.03 0.00 -0.04 2.28 2.26 2kzrA8 PRO 81 HB3 -0.00 -0.04 0.04 -0.04 2.02 1.98 2kzrA8 PRO 81 HG2 -0.00 0.01 -0.07 -0.04 2.03 1.92 2kzrA8 PRO 81 HG3 -0.00 0.10 0.00 -0.04 2.03 2.09 2kzrA8 PRO 81 HD2 -0.00 0.10 0.02 -0.04 3.68 3.75 2kzrA8 PRO 81 HD3 -0.00 0.38 -0.31 -0.04 3.65 3.67 2kzrA8 LYS 82 H -0.01 0.21 0.09 -0.55 8.42 8.16 2kzrA8 LYS 82 HA -0.01 0.11 0.75 -0.75 4.32 4.42 2kzrA8 LYS 82 HB2 -0.01 -0.00 -0.15 -0.04 1.87 1.67 2kzrA8 LYS 82 HB3 -0.01 0.10 0.15 -0.04 1.79 1.99 2kzrA8 LYS 82 HG2 -0.01 -0.01 -0.22 -0.04 1.46 1.17 2kzrA8 LYS 82 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 2kzrA8 LYS 82 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 2kzrA8 LYS 82 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 2kzrA8 LYS 82 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2kzrA8 LYS 82 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2kzrA8 ALA 83 H -0.00 0.23 -0.03 -0.55 8.40 8.05 2kzrA8 ALA 83 HA -0.00 0.14 0.58 -0.75 4.34 4.30 2kzrA8 ALA 83 HB3 -0.00 0.02 0.02 -0.04 1.41 1.41 2kzrA8 SER 84 H -0.00 0.27 -0.08 -0.55 8.46 8.10 2kzrA8 SER 84 HA -0.00 0.15 0.63 -0.75 4.49 4.51 2kzrA8 SER 84 HB2 -0.00 0.04 0.07 -0.04 3.95 4.01 2kzrA8 SER 84 HB3 -0.00 -0.09 0.06 -0.04 3.93 3.86 2kzrA8 PRO 85 HA -0.00 0.13 0.54 -0.51 4.44 4.60 2kzrA8 PRO 85 HB2 -0.00 0.01 -0.03 -0.04 2.28 2.21 2kzrA8 PRO 85 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 2kzrA8 PRO 85 HG2 -0.00 0.04 0.03 -0.04 2.03 2.06 2kzrA8 PRO 85 HG3 -0.00 0.06 0.02 -0.04 2.03 2.08 2kzrA8 PRO 85 HD2 -0.00 0.09 0.14 -0.04 3.68 3.86 2kzrA8 PRO 85 HD3 -0.00 0.13 -0.11 -0.04 3.65 3.62 2kzrA8 SER 86 H -0.00 0.04 -0.30 -0.55 8.46 7.65 2kzrA8 SER 86 HA -0.00 0.13 0.37 -0.75 4.49 4.24 2kzrA8 SER 86 HB2 -0.00 0.01 0.02 -0.04 3.95 3.93 2kzrA8 SER 86 HB3 -0.00 0.03 0.03 -0.04 3.93 3.94