============================================================================= 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 -0.252 1.898 -3.687 -99.200 -91.000 TRP6 1 1.020 0.150 3.576 -5.286 -99.200 -91.000 HIS 12 0.900 17.717 -0.234 1.891 -99.200 -91.000 TYR 47 0.840 8.999 7.872 -18.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kzrA6 TRP 1 HA 0.00 -0.15 0.20 -0.75 4.62 3.92 2kzrA6 TRP 1 HB2 0.00 0.03 -0.38 -0.04 3.23 2.84 2kzrA6 TRP 1 HB3 0.00 -0.03 -0.25 -0.04 3.23 2.91 2kzrA6 TRP 1 HD1 -0.00 0.03 -0.01 -0.04 7.22 7.20 2kzrA6 TRP 1 HE1 -0.00 0.01 -0.04 -0.04 10.20 10.13 2kzrA6 TRP 1 HE3 -0.00 -0.01 -0.34 -0.04 7.59 7.20 2kzrA6 TRP 1 HZ2 -0.00 -0.00 -0.02 -0.04 7.44 7.37 2kzrA6 TRP 1 HZ3 -0.00 0.21 -0.23 -0.04 7.13 7.06 2kzrA6 TRP 1 HH2 -0.01 0.15 0.00 -0.04 7.19 7.29 2kzrA6 ARG 2 H 0.07 0.05 0.14 -0.55 8.46 8.17 2kzrA6 ARG 2 HA 0.09 0.40 0.91 -0.75 4.34 4.99 2kzrA6 ARG 2 HB2 0.04 0.01 0.03 -0.04 1.90 1.93 2kzrA6 ARG 2 HB3 0.06 0.05 -0.04 -0.04 1.80 1.82 2kzrA6 ARG 2 HG2 0.01 -0.06 0.07 -0.04 1.67 1.66 2kzrA6 ARG 2 HG3 -0.00 -0.02 0.09 -0.04 1.67 1.69 2kzrA6 ARG 2 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 2kzrA6 ARG 2 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 2kzrA6 VAL 3 H 0.07 0.29 0.25 -0.55 8.24 8.30 2kzrA6 VAL 3 HA 0.02 0.26 0.99 -0.75 4.13 4.64 2kzrA6 VAL 3 HB 0.08 -0.04 0.03 -0.04 2.12 2.14 2kzrA6 VAL 3 HG13 0.05 0.03 -0.26 -0.04 0.97 0.75 2kzrA6 VAL 3 HG23 0.12 0.00 -0.20 -0.04 0.95 0.83 2kzrA6 ARG 4 H 0.02 0.64 0.28 -0.55 8.46 8.85 2kzrA6 ARG 4 HA 0.04 0.36 0.82 -0.75 4.34 4.80 2kzrA6 ARG 4 HB2 0.01 -0.06 0.20 -0.04 1.90 2.01 2kzrA6 ARG 4 HB3 0.02 0.00 0.01 -0.04 1.80 1.79 2kzrA6 ARG 4 HG2 0.00 0.03 -0.03 -0.04 1.67 1.62 2kzrA6 ARG 4 HG3 -0.00 -0.00 -0.03 -0.04 1.67 1.60 2kzrA6 ARG 4 HD2 0.00 0.01 -0.08 -0.04 3.22 3.11 2kzrA6 ARG 4 HD3 0.02 0.02 -0.10 -0.04 3.22 3.12 2kzrA6 CYS 5 H 0.07 0.58 0.19 -0.55 8.50 8.79 2kzrA6 CYS 5 HA 0.04 0.23 0.72 -0.75 4.58 4.81 2kzrA6 CYS 5 HB2 0.05 -0.01 -0.00 -0.04 2.97 2.96 2kzrA6 CYS 5 HB3 0.09 -0.08 0.15 -0.04 2.97 3.09 2kzrA6 LYS 6 H 0.03 0.44 0.11 -0.55 8.42 8.45 2kzrA6 LYS 6 HA 0.04 0.04 0.67 -0.75 4.32 4.32 2kzrA6 LYS 6 HB2 0.02 -0.01 0.00 -0.04 1.87 1.84 2kzrA6 LYS 6 HB3 0.02 -0.05 0.11 -0.04 1.79 1.84 2kzrA6 LYS 6 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.36 2kzrA6 LYS 6 HG3 0.02 0.03 -0.22 -0.04 1.46 1.25 2kzrA6 LYS 6 HD2 0.01 -0.00 -0.08 -0.04 1.69 1.59 2kzrA6 LYS 6 HD3 0.02 0.02 -0.04 -0.04 1.68 1.65 2kzrA6 LYS 6 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2kzrA6 LYS 6 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2kzrA6 ALA 7 H 0.05 0.41 0.14 -0.55 8.40 8.46 2kzrA6 ALA 7 HA 0.02 0.40 0.86 -0.75 4.34 4.87 2kzrA6 ALA 7 HB3 0.03 -0.00 -0.08 -0.04 1.41 1.32 2kzrA6 LYS 8 H 0.02 0.25 0.11 -0.55 8.42 8.24 2kzrA6 LYS 8 HA 0.02 0.09 0.54 -0.75 4.32 4.22 2kzrA6 LYS 8 HB2 0.01 0.02 0.03 -0.04 1.87 1.90 2kzrA6 LYS 8 HB3 0.01 0.02 0.13 -0.04 1.79 1.91 2kzrA6 LYS 8 HG2 0.01 0.02 0.04 -0.04 1.46 1.50 2kzrA6 LYS 8 HG3 0.01 -0.01 0.05 -0.04 1.46 1.46 2kzrA6 LYS 8 HD2 0.01 0.01 -0.01 -0.04 1.69 1.67 2kzrA6 LYS 8 HD3 0.01 0.00 0.00 -0.04 1.68 1.66 2kzrA6 LYS 8 HE2 0.01 0.01 0.07 -0.04 2.99 3.03 2kzrA6 LYS 8 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 2kzrA6 GLY 9 H 0.03 0.03 -0.36 -0.55 8.43 7.59 2kzrA6 GLY 9 HA2 0.05 0.16 0.75 -0.51 4.01 4.46 2kzrA6 GLY 9 HA3 0.02 0.09 0.41 -0.51 4.01 4.02 2kzrA6 GLY 10 H 0.06 0.16 -0.36 -0.55 8.43 7.75 2kzrA6 GLY 10 HA2 0.04 -0.00 0.31 -0.51 4.01 3.85 2kzrA6 GLY 10 HA3 0.07 0.12 0.48 -0.51 4.01 4.17 2kzrA6 THR 11 H -0.02 0.12 0.15 -0.55 8.28 7.98 2kzrA6 THR 11 HA 0.07 0.44 0.96 -0.75 4.39 5.11 2kzrA6 THR 11 HB -0.02 -0.02 0.14 -0.04 4.32 4.37 2kzrA6 THR 11 HG23 0.01 0.00 -0.20 -0.04 1.22 1.00 2kzrA6 HIS 12 H 0.16 0.39 0.20 -0.55 8.41 8.61 2kzrA6 HIS 12 HA 0.01 0.18 0.79 -0.75 4.63 4.86 2kzrA6 HIS 12 HB2 0.01 -0.02 0.00 -0.04 3.26 3.21 2kzrA6 HIS 12 HB3 0.01 -0.00 0.10 -0.04 3.20 3.26 2kzrA6 HIS 12 HD2 0.01 0.05 -0.53 -0.04 6.97 6.45 2kzrA6 HIS 12 HE1 0.01 -0.04 0.02 -0.04 7.75 7.69 2kzrA6 LEU 13 H 0.12 0.24 0.17 -0.55 8.37 8.36 2kzrA6 LEU 13 HA 0.06 0.31 0.82 -0.75 4.35 4.78 2kzrA6 LEU 13 HB2 0.03 0.01 -0.09 -0.04 1.64 1.54 2kzrA6 LEU 13 HB3 0.04 -0.01 0.07 -0.04 1.64 1.69 2kzrA6 LEU 13 HG 0.02 -0.01 -0.08 -0.04 1.64 1.53 2kzrA6 LEU 13 HD13 0.04 0.02 -0.22 -0.04 0.93 0.73 2kzrA6 LEU 13 HD23 0.03 0.01 -0.22 -0.04 0.89 0.66 2kzrA6 LEU 14 H 0.06 0.44 0.28 -0.55 8.37 8.59 2kzrA6 LEU 14 HA 0.05 0.12 0.88 -0.75 4.35 4.65 2kzrA6 LEU 14 HB2 0.06 -0.07 0.16 -0.04 1.64 1.75 2kzrA6 LEU 14 HB3 0.05 0.12 -0.00 -0.04 1.64 1.77 2kzrA6 LEU 14 HG 0.02 0.04 -0.04 -0.04 1.64 1.63 2kzrA6 LEU 14 HD13 0.04 -0.01 -0.22 -0.04 0.93 0.70 2kzrA6 LEU 14 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2kzrA6 GLN 15 H 0.04 0.15 0.19 -0.55 8.47 8.30 2kzrA6 GLN 15 HA 0.05 0.21 0.86 -0.75 4.36 4.73 2kzrA6 GLN 15 HB2 0.03 0.02 0.07 -0.04 2.15 2.23 2kzrA6 GLN 15 HB3 0.03 -0.04 0.15 -0.04 2.02 2.11 2kzrA6 GLN 15 HG2 0.03 0.01 0.02 -0.04 2.40 2.41 2kzrA6 GLN 15 HG3 0.04 0.03 -0.05 -0.04 2.39 2.37 2kzrA6 GLN 15 HE21 0.04 -0.09 -0.63 -0.04 6.97 6.26 2kzrA6 GLN 15 HE22 0.05 0.32 -0.06 -0.04 7.69 7.96 2kzrA6 GLY 16 H 0.04 0.18 0.17 -0.55 8.43 8.27 2kzrA6 GLY 16 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 2kzrA6 GLY 16 HA3 0.01 0.05 0.31 -0.51 4.01 3.87 2kzrA6 LEU 17 H 0.06 0.22 -0.21 -0.55 8.37 7.89 2kzrA6 LEU 17 HA -0.02 0.01 0.76 -0.75 4.35 4.34 2kzrA6 LEU 17 HB2 0.18 0.24 -0.10 -0.04 1.64 1.91 2kzrA6 LEU 17 HB3 0.13 -0.00 -0.08 -0.04 1.64 1.64 2kzrA6 LEU 17 HG 0.07 0.09 -0.38 -0.04 1.64 1.37 2kzrA6 LEU 17 HD13 0.11 -0.03 -0.13 -0.04 0.93 0.84 2kzrA6 LEU 17 HD23 0.03 0.00 -0.15 -0.04 0.89 0.73 2kzrA6 SER 18 H -0.18 0.04 0.10 -0.55 8.46 7.88 2kzrA6 SER 18 HA -0.50 0.33 0.68 -0.75 4.49 4.25 2kzrA6 SER 18 HB2 -0.17 0.12 -0.05 -0.04 3.95 3.82 2kzrA6 SER 18 HB3 -0.24 -0.10 0.04 -0.04 3.93 3.58 2kzrA6 SER 19 H -0.65 0.16 0.13 -0.55 8.46 7.55 2kzrA6 SER 19 HA -2.03 0.21 0.44 -0.75 4.49 2.36 2kzrA6 SER 19 HB2 -0.25 0.06 0.01 -0.04 3.95 3.73 2kzrA6 SER 19 HB3 -0.43 0.05 0.08 -0.04 3.93 3.59 2kzrA6 ARG 20 H -0.32 0.07 -0.06 -0.55 8.46 7.60 2kzrA6 ARG 20 HA -0.14 0.10 0.63 -0.75 4.34 4.19 2kzrA6 ARG 20 HB2 -0.12 0.02 0.06 -0.04 1.90 1.82 2kzrA6 ARG 20 HB3 -0.08 0.04 0.14 -0.04 1.80 1.85 2kzrA6 ARG 20 HG2 -0.14 -0.07 -0.02 -0.04 1.67 1.40 2kzrA6 ARG 20 HG3 -0.08 0.05 0.00 -0.04 1.67 1.61 2kzrA6 ARG 20 HD2 -0.06 0.02 -0.04 -0.04 3.22 3.10 2kzrA6 ARG 20 HD3 -0.11 0.05 -0.36 -0.04 3.22 2.76 2kzrA6 THR 21 H -0.25 0.15 -0.56 -0.55 8.28 7.08 2kzrA6 THR 21 HA -0.08 0.03 0.46 -0.75 4.39 4.04 2kzrA6 THR 21 HB -0.11 0.11 0.05 -0.04 4.32 4.33 2kzrA6 THR 21 HG23 -0.03 0.05 -0.09 -0.04 1.22 1.10 2kzrA6 ARG 22 H -0.04 0.05 0.17 -0.55 8.46 8.08 2kzrA6 ARG 22 HA -0.02 0.30 0.23 -0.75 4.34 4.10 2kzrA6 ARG 22 HB2 -0.02 -0.13 0.08 -0.04 1.90 1.79 2kzrA6 ARG 22 HB3 -0.02 0.01 0.13 -0.04 1.80 1.89 2kzrA6 ARG 22 HG2 -0.03 0.24 -0.06 -0.04 1.67 1.78 2kzrA6 ARG 22 HG3 -0.04 0.02 0.09 -0.04 1.67 1.70 2kzrA6 ARG 22 HD2 -0.02 -0.08 0.08 -0.04 3.22 3.16 2kzrA6 ARG 22 HD3 -0.03 0.03 0.05 -0.04 3.22 3.23 2kzrA6 LEU 23 H -0.01 0.30 0.05 -0.55 8.37 8.17 2kzrA6 LEU 23 HA 0.01 0.05 0.49 -0.75 4.35 4.14 2kzrA6 LEU 23 HB2 0.00 0.13 0.17 -0.04 1.64 1.90 2kzrA6 LEU 23 HB3 -0.00 -0.02 0.25 -0.04 1.64 1.83 2kzrA6 LEU 23 HG 0.01 0.01 0.00 -0.04 1.64 1.62 2kzrA6 LEU 23 HD13 0.00 0.00 -0.30 -0.04 0.93 0.60 2kzrA6 LEU 23 HD23 0.00 -0.02 -0.24 -0.04 0.89 0.58 2kzrA6 ARG 24 H -0.01 0.45 0.10 -0.55 8.46 8.46 2kzrA6 ARG 24 HA -0.00 0.07 0.23 -0.75 4.34 3.88 2kzrA6 ARG 24 HB2 -0.01 0.06 0.07 -0.04 1.90 1.97 2kzrA6 ARG 24 HB3 -0.00 -0.01 0.10 -0.04 1.80 1.85 2kzrA6 ARG 24 HG2 -0.01 0.27 0.14 -0.04 1.67 2.03 2kzrA6 ARG 24 HG3 -0.01 -0.01 -0.11 -0.04 1.67 1.50 2kzrA6 ARG 24 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.16 2kzrA6 ARG 24 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.12 2kzrA6 GLU 25 H -0.01 0.03 -0.77 -0.55 8.60 7.30 2kzrA6 GLU 25 HA -0.01 0.18 0.66 -0.75 4.29 4.37 2kzrA6 GLU 25 HB2 -0.02 0.05 0.07 -0.04 2.09 2.15 2kzrA6 GLU 25 HB3 -0.02 0.09 0.05 -0.04 1.99 2.07 2kzrA6 GLU 25 HG2 -0.02 -0.08 -0.01 -0.04 2.34 2.19 2kzrA6 GLU 25 HG3 -0.03 -0.04 0.08 -0.04 2.34 2.31 2kzrA6 LEU 26 H -0.00 0.50 -0.03 -0.55 8.37 8.30 2kzrA6 LEU 26 HA 0.01 0.10 0.36 -0.75 4.35 4.07 2kzrA6 LEU 26 HB2 0.01 0.01 -0.01 -0.04 1.64 1.60 2kzrA6 LEU 26 HB3 0.01 0.03 0.18 -0.04 1.64 1.82 2kzrA6 LEU 26 HG 0.05 0.02 -0.08 -0.04 1.64 1.59 2kzrA6 LEU 26 HD13 0.03 -0.00 -0.19 -0.04 0.93 0.73 2kzrA6 LEU 26 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 2kzrA6 GLN 27 H 0.01 0.39 0.22 -0.55 8.47 8.55 2kzrA6 GLN 27 HA 0.01 0.05 0.42 -0.75 4.36 4.09 2kzrA6 GLN 27 HB2 0.01 0.03 0.00 -0.04 2.15 2.15 2kzrA6 GLN 27 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 2kzrA6 GLN 27 HG2 0.02 0.01 -0.05 -0.04 2.40 2.34 2kzrA6 GLN 27 HG3 0.02 -0.03 0.06 -0.04 2.39 2.39 2kzrA6 GLN 27 HE21 0.01 -0.07 -0.22 -0.04 6.97 6.66 2kzrA6 GLN 27 HE22 0.01 0.36 -0.18 -0.04 7.69 7.84 2kzrA6 GLY 28 H 0.00 0.18 -0.69 -0.55 8.43 7.38 2kzrA6 GLY 28 HA2 -0.00 0.03 0.47 -0.51 4.01 4.00 2kzrA6 GLY 28 HA3 -0.00 0.37 0.14 -0.51 4.01 4.01 2kzrA6 GLN 29 H -0.00 0.34 -0.34 -0.55 8.47 7.92 2kzrA6 GLN 29 HA -0.01 0.07 0.59 -0.75 4.36 4.26 2kzrA6 GLN 29 HB2 0.01 0.16 0.23 -0.04 2.15 2.50 2kzrA6 GLN 29 HB3 0.00 -0.08 0.03 -0.04 2.02 1.93 2kzrA6 GLN 29 HG2 -0.00 -0.07 0.07 -0.04 2.40 2.35 2kzrA6 GLN 29 HG3 -0.00 0.26 0.14 -0.04 2.39 2.75 2kzrA6 GLN 29 HE21 0.02 -0.05 0.02 -0.04 6.97 6.92 2kzrA6 GLN 29 HE22 0.02 0.33 -0.01 -0.04 7.69 7.99 2kzrA6 ILE 30 H -0.00 0.47 -0.10 -0.55 8.25 8.07 2kzrA6 ILE 30 HA -0.02 -0.01 0.42 -0.75 4.18 3.81 2kzrA6 ILE 30 HB 0.00 0.12 0.12 -0.04 1.89 2.09 2kzrA6 ILE 30 HG12 0.01 -0.04 -0.01 -0.04 1.49 1.41 2kzrA6 ILE 30 HG13 0.01 0.23 0.00 -0.04 1.21 1.42 2kzrA6 ILE 30 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.81 2kzrA6 ILE 30 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.72 2kzrA6 ALA 31 H -0.01 0.37 -0.43 -0.55 8.40 7.78 2kzrA6 ALA 31 HA -0.02 0.07 0.12 -0.75 4.34 3.76 2kzrA6 ALA 31 HB3 -0.01 0.06 0.02 -0.04 1.41 1.45 2kzrA6 ALA 32 H -0.02 0.26 -0.59 -0.55 8.40 7.51 2kzrA6 ALA 32 HA -0.02 0.11 0.65 -0.75 4.34 4.33 2kzrA6 ALA 32 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 2kzrA6 ILE 33 H -0.05 0.24 -0.04 -0.55 8.25 7.85 2kzrA6 ILE 33 HA -0.12 0.08 0.46 -0.75 4.18 3.84 2kzrA6 ILE 33 HB -0.08 -0.09 0.20 -0.04 1.89 1.88 2kzrA6 ILE 33 HG12 -0.03 0.25 -0.05 -0.04 1.49 1.62 2kzrA6 ILE 33 HG13 -0.01 -0.09 -0.12 -0.04 1.21 0.95 2kzrA6 ILE 33 HG23 -0.22 -0.00 -0.14 -0.04 0.93 0.52 2kzrA6 ILE 33 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.83 2kzrA6 THR 34 H -0.10 0.39 0.16 -0.55 8.28 8.18 2kzrA6 THR 34 HA -0.17 0.27 0.73 -0.75 4.39 4.47 2kzrA6 THR 34 HB -0.10 0.09 -0.06 -0.04 4.32 4.21 2kzrA6 THR 34 HG23 -0.03 -0.04 -0.00 -0.04 1.22 1.10 2kzrA6 GLY 35 H -0.05 0.15 -0.27 -0.55 8.43 7.71 2kzrA6 GLY 35 HA2 -0.02 0.37 0.19 -0.51 4.01 4.04 2kzrA6 GLY 35 HA3 -0.02 0.05 0.29 -0.51 4.01 3.82 2kzrA6 ILE 36 H -0.02 0.12 -0.33 -0.55 8.25 7.46 2kzrA6 ILE 36 HA -0.01 0.07 0.64 -0.75 4.18 4.13 2kzrA6 ILE 36 HB -0.00 -0.04 -0.08 -0.04 1.89 1.72 2kzrA6 ILE 36 HG12 -0.01 -0.02 -0.24 -0.04 1.49 1.18 2kzrA6 ILE 36 HG13 0.00 0.02 -0.16 -0.04 1.21 1.03 2kzrA6 ILE 36 HG23 0.00 0.09 -0.14 -0.04 0.93 0.84 2kzrA6 ILE 36 HD13 -0.00 -0.01 -0.19 -0.04 0.88 0.64 2kzrA6 ALA 37 H -0.00 0.17 0.13 -0.55 8.40 8.15 2kzrA6 ALA 37 HA -0.00 0.15 0.42 -0.75 4.34 4.15 2kzrA6 ALA 37 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 2kzrA6 PRO 38 HA 0.00 0.11 0.26 -0.51 4.44 4.30 2kzrA6 PRO 38 HB2 0.00 0.03 -0.08 -0.04 2.28 2.19 2kzrA6 PRO 38 HB3 0.00 -0.00 -0.11 -0.04 2.02 1.87 2kzrA6 PRO 38 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 2kzrA6 PRO 38 HG3 -0.00 0.05 -0.02 -0.04 2.03 2.02 2kzrA6 PRO 38 HD2 -0.00 0.07 0.20 -0.04 3.68 3.90 2kzrA6 PRO 38 HD3 -0.00 0.25 0.16 -0.04 3.65 4.02 2kzrA6 GLY 39 H 0.00 0.07 -0.34 -0.55 8.43 7.62 2kzrA6 GLY 39 HA2 0.00 0.17 0.52 -0.51 4.01 4.19 2kzrA6 GLY 39 HA3 0.00 0.00 0.24 -0.51 4.01 3.74 2kzrA6 SER 40 H 0.00 0.43 -0.30 -0.55 8.46 8.04 2kzrA6 SER 40 HA 0.00 0.10 0.60 -0.75 4.49 4.45 2kzrA6 SER 40 HB2 0.00 0.21 0.07 -0.04 3.95 4.20 2kzrA6 SER 40 HB3 0.00 -0.36 0.22 -0.04 3.93 3.76 2kzrA6 GLN 41 H 0.01 0.22 -0.38 -0.55 8.47 7.77 2kzrA6 GLN 41 HA 0.01 0.12 0.74 -0.75 4.36 4.47 2kzrA6 GLN 41 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 2kzrA6 GLN 41 HB3 0.01 0.20 -0.07 -0.04 2.02 2.12 2kzrA6 GLN 41 HG2 0.00 0.15 -0.33 -0.04 2.40 2.18 2kzrA6 GLN 41 HG3 0.01 0.09 -0.03 -0.04 2.39 2.42 2kzrA6 GLN 41 HE21 0.00 0.09 -0.46 -0.04 6.97 6.56 2kzrA6 GLN 41 HE22 0.00 -0.08 0.02 -0.04 7.69 7.59 2kzrA6 ARG 42 H 0.02 0.08 0.17 -0.55 8.46 8.18 2kzrA6 ARG 42 HA 0.02 0.15 0.68 -0.75 4.34 4.44 2kzrA6 ARG 42 HB2 0.02 -0.05 -0.14 -0.04 1.90 1.69 2kzrA6 ARG 42 HB3 0.03 0.15 -0.08 -0.04 1.80 1.85 2kzrA6 ARG 42 HG2 0.01 0.00 -0.15 -0.04 1.67 1.49 2kzrA6 ARG 42 HG3 0.01 -0.04 -0.50 -0.04 1.67 1.11 2kzrA6 ARG 42 HD2 0.01 -0.06 -0.24 -0.04 3.22 2.89 2kzrA6 ARG 42 HD3 0.02 0.04 -0.72 -0.04 3.22 2.51 2kzrA6 ILE 43 H 0.04 0.45 0.10 -0.55 8.25 8.29 2kzrA6 ILE 43 HA 0.04 0.15 0.84 -0.75 4.18 4.46 2kzrA6 ILE 43 HB 0.05 -0.00 0.16 -0.04 1.89 2.06 2kzrA6 ILE 43 HG12 0.03 -0.02 -0.14 -0.04 1.49 1.33 2kzrA6 ILE 43 HG13 0.04 -0.02 -0.08 -0.04 1.21 1.11 2kzrA6 ILE 43 HG23 0.06 -0.01 -0.21 -0.04 0.93 0.72 2kzrA6 ILE 43 HD13 0.04 0.04 -0.14 -0.04 0.88 0.78 2kzrA6 LEU 44 H 0.04 0.33 0.00 -0.55 8.37 8.20 2kzrA6 LEU 44 HA 0.08 0.05 0.89 -0.75 4.35 4.62 2kzrA6 LEU 44 HB2 0.03 0.17 0.22 -0.04 1.64 2.01 2kzrA6 LEU 44 HB3 0.01 0.04 0.14 -0.04 1.64 1.80 2kzrA6 LEU 44 HG 0.03 -0.10 -0.26 -0.04 1.64 1.26 2kzrA6 LEU 44 HD13 0.01 0.04 -0.01 -0.04 0.93 0.93 2kzrA6 LEU 44 HD23 0.01 0.02 -0.08 -0.04 0.89 0.81 2kzrA6 VAL 45 H 0.16 0.16 0.20 -0.55 8.24 8.21 2kzrA6 VAL 45 HA 0.07 0.35 0.91 -0.75 4.13 4.70 2kzrA6 VAL 45 HB 0.06 -0.11 0.18 -0.04 2.12 2.21 2kzrA6 VAL 45 HG13 0.05 0.08 -0.27 -0.04 0.97 0.80 2kzrA6 VAL 45 HG23 0.19 0.00 -0.10 -0.04 0.95 1.00 2kzrA6 GLY 46 H 0.07 0.15 0.15 -0.55 8.43 8.25 2kzrA6 GLY 46 HA2 0.06 0.12 0.41 -0.51 4.01 4.09 2kzrA6 GLY 46 HA3 0.05 0.00 0.43 -0.51 4.01 3.98 2kzrA6 TYR 47 H 0.21 0.59 -0.14 -0.55 8.29 8.40 2kzrA6 TYR 47 HA -0.00 0.11 0.34 -0.75 4.56 4.26 2kzrA6 TYR 47 HB2 -0.00 0.03 0.11 -0.04 3.06 3.16 2kzrA6 TYR 47 HB3 -0.00 -0.01 -0.15 -0.04 2.98 2.78 2kzrA6 TYR 47 HD2 0.00 -0.04 -0.14 -0.04 7.15 6.93 2kzrA6 TYR 47 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.77 2kzrA6 PRO 48 HA -0.21 0.11 0.57 -0.51 4.44 4.40 2kzrA6 PRO 48 HB2 -0.14 0.03 0.08 -0.04 2.28 2.22 2kzrA6 PRO 48 HB3 -0.09 0.02 0.12 -0.04 2.02 2.03 2kzrA6 PRO 48 HG2 -0.02 0.01 0.13 -0.04 2.03 2.10 2kzrA6 PRO 48 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 2kzrA6 PRO 48 HD2 0.10 0.07 0.21 -0.04 3.68 4.02 2kzrA6 PRO 48 HD3 -0.01 0.12 0.10 -0.04 3.65 3.82 2kzrA6 PRO 49 HA -0.81 0.01 0.30 -0.51 4.44 3.42 2kzrA6 PRO 49 HB2 -0.07 -0.16 0.12 -0.04 2.28 2.13 2kzrA6 PRO 49 HB3 -0.11 -0.00 0.24 -0.04 2.02 2.11 2kzrA6 PRO 49 HG2 -0.10 0.01 0.15 -0.04 2.03 2.05 2kzrA6 PRO 49 HG3 -0.08 0.06 0.17 -0.04 2.03 2.14 2kzrA6 PRO 49 HD2 -0.16 0.03 0.26 -0.04 3.68 3.77 2kzrA6 PRO 49 HD3 -0.21 0.43 0.48 -0.04 3.65 4.32 2kzrA6 GLU 50 H 0.02 0.15 0.19 -0.55 8.60 8.42 2kzrA6 GLU 50 HA -0.02 0.16 0.53 -0.75 4.29 4.21 2kzrA6 GLU 50 HB2 0.10 -0.05 0.05 -0.04 2.09 2.15 2kzrA6 GLU 50 HB3 0.04 0.03 0.10 -0.04 1.99 2.12 2kzrA6 GLU 50 HG2 0.17 0.02 0.08 -0.04 2.34 2.57 2kzrA6 GLU 50 HG3 0.12 -0.00 0.04 -0.04 2.34 2.46 2kzrA6 CYS 51 H -0.01 -0.03 -0.53 -0.55 8.50 7.38 2kzrA6 CYS 51 HA 0.01 0.00 0.18 -0.75 4.58 4.02 2kzrA6 CYS 51 HB2 -0.00 0.18 0.12 -0.04 2.97 3.23 2kzrA6 CYS 51 HB3 0.00 -0.02 0.07 -0.04 2.97 2.98 2kzrA6 LEU 52 H 0.05 0.08 -0.04 -0.55 8.37 7.91 2kzrA6 LEU 52 HA 0.04 0.10 0.31 -0.75 4.35 4.04 2kzrA6 LEU 52 HB2 0.06 0.04 0.22 -0.04 1.64 1.92 2kzrA6 LEU 52 HB3 0.04 0.02 0.00 -0.04 1.64 1.67 2kzrA6 LEU 52 HG 0.11 -0.14 0.06 -0.04 1.64 1.63 2kzrA6 LEU 52 HD13 0.08 0.03 0.05 -0.04 0.93 1.05 2kzrA6 LEU 52 HD23 0.06 0.03 -0.06 -0.04 0.89 0.89 2kzrA6 ASP 53 H 0.02 0.26 0.27 -0.55 8.40 8.40 2kzrA6 ASP 53 HA 0.02 0.09 0.73 -0.75 4.63 4.71 2kzrA6 ASP 53 HB2 0.01 0.04 -0.02 -0.04 2.71 2.69 2kzrA6 ASP 53 HB3 0.01 0.08 0.05 -0.04 2.70 2.80 2kzrA6 LEU 54 H 0.02 0.27 0.13 -0.55 8.37 8.24 2kzrA6 LEU 54 HA 0.01 0.06 0.71 -0.75 4.35 4.37 2kzrA6 LEU 54 HB2 0.01 0.09 0.18 -0.04 1.64 1.89 2kzrA6 LEU 54 HB3 0.01 -0.05 0.06 -0.04 1.64 1.62 2kzrA6 LEU 54 HG 0.02 0.00 -0.07 -0.04 1.64 1.55 2kzrA6 LEU 54 HD13 0.03 0.00 -0.09 -0.04 0.93 0.83 2kzrA6 LEU 54 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 2kzrA6 SER 55 H 0.01 0.24 0.13 -0.55 8.46 8.29 2kzrA6 SER 55 HA 0.01 0.21 0.71 -0.75 4.49 4.66 2kzrA6 SER 55 HB2 0.01 0.06 -0.09 -0.04 3.95 3.88 2kzrA6 SER 55 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 2kzrA6 ASP 56 H 0.01 0.15 -0.20 -0.55 8.40 7.81 2kzrA6 ASP 56 HA 0.00 0.19 0.85 -0.75 4.63 4.92 2kzrA6 ASP 56 HB2 0.00 0.12 -0.09 -0.04 2.71 2.71 2kzrA6 ASP 56 HB3 0.00 -0.04 0.13 -0.04 2.70 2.75 2kzrA6 ARG 57 H -0.00 0.27 0.10 -0.55 8.46 8.28 2kzrA6 ARG 57 HA -0.00 0.07 0.31 -0.75 4.34 3.97 2kzrA6 ARG 57 HB2 -0.00 0.02 0.06 -0.04 1.90 1.93 2kzrA6 ARG 57 HB3 -0.00 0.09 0.10 -0.04 1.80 1.94 2kzrA6 ARG 57 HG2 -0.00 -0.05 0.13 -0.04 1.67 1.71 2kzrA6 ARG 57 HG3 -0.01 0.02 -0.03 -0.04 1.67 1.61 2kzrA6 ARG 57 HD2 -0.00 0.04 0.03 -0.04 3.22 3.24 2kzrA6 ARG 57 HD3 -0.00 0.03 0.02 -0.04 3.22 3.22 2kzrA6 ASP 58 H -0.00 0.08 -0.23 -0.55 8.40 7.70 2kzrA6 ASP 58 HA -0.01 0.12 0.62 -0.75 4.63 4.61 2kzrA6 ASP 58 HB2 -0.01 -0.00 0.03 -0.04 2.71 2.69 2kzrA6 ASP 58 HB3 -0.01 0.05 0.09 -0.04 2.70 2.79 2kzrA6 ILE 59 H -0.00 0.26 -0.33 -0.55 8.25 7.63 2kzrA6 ILE 59 HA -0.00 0.03 0.43 -0.75 4.18 3.88 2kzrA6 ILE 59 HB 0.00 -0.07 0.14 -0.04 1.89 1.92 2kzrA6 ILE 59 HG12 0.01 0.11 -0.04 -0.04 1.49 1.52 2kzrA6 ILE 59 HG13 0.00 -0.01 0.07 -0.04 1.21 1.23 2kzrA6 ILE 59 HG23 0.01 0.05 0.08 -0.04 0.93 1.02 2kzrA6 ILE 59 HD13 0.01 0.00 -0.01 -0.04 0.88 0.85 2kzrA6 THR 60 H -0.01 0.06 0.22 -0.55 8.28 8.01 2kzrA6 THR 60 HA -0.03 0.30 0.33 -0.75 4.39 4.24 2kzrA6 THR 60 HB -0.06 -0.06 0.07 -0.04 4.32 4.23 2kzrA6 THR 60 HG23 -0.04 0.05 0.03 -0.04 1.22 1.22 2kzrA6 LEU 61 H -0.05 0.35 0.12 -0.55 8.37 8.25 2kzrA6 LEU 61 HA 0.06 -0.01 0.54 -0.75 4.35 4.18 2kzrA6 LEU 61 HB2 -0.09 0.26 0.11 -0.04 1.64 1.88 2kzrA6 LEU 61 HB3 0.23 0.01 0.15 -0.04 1.64 1.99 2kzrA6 LEU 61 HG -0.07 0.06 0.07 -0.04 1.64 1.67 2kzrA6 LEU 61 HD13 0.05 0.05 -0.02 -0.04 0.93 0.96 2kzrA6 LEU 61 HD23 0.05 -0.05 -0.10 -0.04 0.89 0.75 2kzrA6 GLY 62 H -0.02 -0.06 -0.31 -0.55 8.43 7.51 2kzrA6 GLY 62 HA2 0.06 0.16 0.60 -0.51 4.01 4.32 2kzrA6 GLY 62 HA3 0.01 -0.06 0.24 -0.51 4.01 3.69 2kzrA6 ASP 63 H 0.02 0.22 -0.28 -0.55 8.40 7.81 2kzrA6 ASP 63 HA 0.01 0.11 0.61 -0.75 4.63 4.62 2kzrA6 ASP 63 HB2 0.01 0.08 0.09 -0.04 2.71 2.85 2kzrA6 ASP 63 HB3 0.01 -0.01 0.01 -0.04 2.70 2.67 2kzrA6 LEU 64 H 0.03 0.15 0.02 -0.55 8.37 8.03 2kzrA6 LEU 64 HA 0.03 0.15 0.55 -0.75 4.35 4.32 2kzrA6 LEU 64 HB2 0.05 -0.02 0.02 -0.04 1.64 1.65 2kzrA6 LEU 64 HB3 0.04 0.02 0.02 -0.04 1.64 1.68 2kzrA6 LEU 64 HG 0.03 -0.02 -0.07 -0.04 1.64 1.55 2kzrA6 LEU 64 HD13 0.03 0.01 -0.14 -0.04 0.93 0.79 2kzrA6 LEU 64 HD23 0.02 -0.03 -0.10 -0.04 0.89 0.74 2kzrA6 PRO 65 HA -0.01 0.19 0.25 -0.51 4.44 4.36 2kzrA6 PRO 65 HB2 -0.06 -0.06 0.11 -0.04 2.28 2.23 2kzrA6 PRO 65 HB3 -0.13 0.05 0.04 -0.04 2.02 1.93 2kzrA6 PRO 65 HG2 -0.05 -0.02 0.02 -0.04 2.03 1.94 2kzrA6 PRO 65 HG3 -0.10 0.08 0.03 -0.04 2.03 2.00 2kzrA6 PRO 65 HD2 0.04 0.07 0.02 -0.04 3.68 3.77 2kzrA6 PRO 65 HD3 0.02 0.09 0.20 -0.04 3.65 3.93 2kzrA6 ILE 66 H 0.09 0.43 -0.53 -0.55 8.25 7.70 2kzrA6 ILE 66 HA 0.06 0.01 0.69 -0.75 4.18 4.18 2kzrA6 ILE 66 HB 0.27 0.06 0.08 -0.04 1.89 2.26 2kzrA6 ILE 66 HG12 0.11 -0.02 -0.08 -0.04 1.49 1.46 2kzrA6 ILE 66 HG13 0.08 -0.01 -0.14 -0.04 1.21 1.11 2kzrA6 ILE 66 HG23 0.27 -0.01 -0.17 -0.04 0.93 0.98 2kzrA6 ILE 66 HD13 0.08 -0.03 -0.16 -0.04 0.88 0.72 2kzrA6 GLN 67 H -0.08 0.10 0.11 -0.55 8.47 8.06 2kzrA6 GLN 67 HA -0.68 0.22 0.68 -0.75 4.36 3.84 2kzrA6 GLN 67 HB2 -0.21 -0.03 -0.08 -0.04 2.15 1.80 2kzrA6 GLN 67 HB3 -0.32 -0.01 0.06 -0.04 2.02 1.71 2kzrA6 GLN 67 HG2 -0.10 0.11 -0.24 -0.04 2.40 2.13 2kzrA6 GLN 67 HG3 -0.09 0.06 -0.34 -0.04 2.39 1.99 2kzrA6 GLN 67 HE21 -0.07 -0.01 -0.05 -0.04 6.97 6.80 2kzrA6 GLN 67 HE22 -0.07 0.03 -0.09 -0.04 7.69 7.51 2kzrA6 SER 68 H -1.04 0.17 0.08 -0.55 8.46 7.12 2kzrA6 SER 68 HA -0.64 0.02 0.59 -0.75 4.49 3.71 2kzrA6 SER 68 HB2 -1.64 0.02 0.10 -0.04 3.95 2.39 2kzrA6 SER 68 HB3 -0.54 0.01 0.18 -0.04 3.93 3.55 2kzrA6 GLY 69 H -0.15 0.31 0.35 -0.55 8.43 8.40 2kzrA6 GLY 69 HA2 -0.06 0.14 0.46 -0.51 4.01 4.04 2kzrA6 GLY 69 HA3 -0.10 0.06 0.67 -0.51 4.01 4.13 2kzrA6 ASP 70 H -0.12 0.26 -0.09 -0.55 8.40 7.90 2kzrA6 ASP 70 HA -0.05 0.13 0.47 -0.75 4.63 4.43 2kzrA6 ASP 70 HB2 -0.12 -0.05 0.03 -0.04 2.71 2.52 2kzrA6 ASP 70 HB3 -0.03 -0.01 0.03 -0.04 2.70 2.65 2kzrA6 MET 71 H -0.00 0.15 0.18 -0.55 8.47 8.25 2kzrA6 MET 71 HA 0.02 0.26 1.06 -0.75 4.52 5.10 2kzrA6 MET 71 HB2 0.01 0.03 0.05 -0.04 2.15 2.19 2kzrA6 MET 71 HB3 0.01 -0.06 0.18 -0.04 2.03 2.12 2kzrA6 MET 71 HG2 0.02 -0.06 -0.22 -0.04 2.63 2.33 2kzrA6 MET 71 HG3 0.02 0.13 -0.11 -0.04 2.56 2.56 2kzrA6 MET 71 HE3 0.01 -0.00 -0.07 -0.04 2.10 1.99 2kzrA6 LEU 72 H 0.03 0.39 0.12 -0.55 8.37 8.36 2kzrA6 LEU 72 HA 0.04 0.25 0.86 -0.75 4.35 4.75 2kzrA6 LEU 72 HB2 0.04 -0.01 0.07 -0.04 1.64 1.70 2kzrA6 LEU 72 HB3 0.04 0.02 -0.01 -0.04 1.64 1.65 2kzrA6 LEU 72 HG 0.05 -0.01 -0.06 -0.04 1.64 1.58 2kzrA6 LEU 72 HD13 0.05 0.02 -0.26 -0.04 0.93 0.69 2kzrA6 LEU 72 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.80 2kzrA6 ILE 73 H 0.03 0.68 0.21 -0.55 8.25 8.63 2kzrA6 ILE 73 HA 0.02 0.22 0.83 -0.75 4.18 4.50 2kzrA6 ILE 73 HB 0.02 -0.07 0.13 -0.04 1.89 1.93 2kzrA6 ILE 73 HG12 0.01 -0.01 -0.05 -0.04 1.49 1.40 2kzrA6 ILE 73 HG13 0.02 -0.02 -0.04 -0.04 1.21 1.13 2kzrA6 ILE 73 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 2kzrA6 ILE 73 HD13 0.03 -0.00 -0.15 -0.04 0.88 0.71 2kzrA6 VAL 74 H 0.03 0.45 0.09 -0.55 8.24 8.26 2kzrA6 VAL 74 HA 0.02 0.04 0.65 -0.75 4.13 4.08 2kzrA6 VAL 74 HB 0.02 -0.03 0.02 -0.04 2.12 2.09 2kzrA6 VAL 74 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.81 2kzrA6 VAL 74 HG23 0.02 0.04 -0.04 -0.04 0.95 0.93 2kzrA6 GLU 75 H 0.01 0.07 0.22 -0.55 8.60 8.37 2kzrA6 GLU 75 HA 0.01 0.10 0.60 -0.75 4.29 4.24 2kzrA6 GLU 75 HB2 0.01 0.04 0.03 -0.04 2.09 2.12 2kzrA6 GLU 75 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 2kzrA6 GLU 75 HG2 0.01 -0.22 0.11 -0.04 2.34 2.20 2kzrA6 GLU 75 HG3 0.01 0.20 -0.10 -0.04 2.34 2.40 2kzrA6 GLU 76 H 0.01 0.20 0.13 -0.55 8.60 8.38 2kzrA6 GLU 76 HA 0.00 0.20 0.79 -0.75 4.29 4.53 2kzrA6 GLU 76 HB2 0.01 0.02 -0.03 -0.04 2.09 2.05 2kzrA6 GLU 76 HB3 0.01 0.02 0.13 -0.04 1.99 2.11 2kzrA6 GLU 76 HG2 0.00 -0.18 -0.10 -0.04 2.34 2.02 2kzrA6 GLU 76 HG3 0.00 0.01 0.07 -0.04 2.34 2.38 2kzrA6 ASP 77 H 0.00 0.32 0.21 -0.55 8.40 8.38 2kzrA6 ASP 77 HA 0.00 0.12 0.50 -0.75 4.63 4.50 2kzrA6 ASP 77 HB2 0.00 0.13 0.16 -0.04 2.71 2.97 2kzrA6 ASP 77 HB3 0.00 -0.15 0.13 -0.04 2.70 2.64 2kzrA6 GLN 78 H 0.00 0.01 -0.25 -0.55 8.47 7.69 2kzrA6 GLN 78 HA 0.00 0.04 0.19 -0.75 4.36 3.84 2kzrA6 GLN 78 HB2 0.00 0.21 0.01 -0.04 2.15 2.33 2kzrA6 GLN 78 HB3 0.00 -0.02 0.12 -0.04 2.02 2.09 2kzrA6 GLN 78 HG2 0.00 -0.04 -0.05 -0.04 2.40 2.28 2kzrA6 GLN 78 HG3 0.00 0.15 -0.28 -0.04 2.39 2.23 2kzrA6 GLN 78 HE21 0.00 0.08 -0.06 -0.04 6.97 6.95 2kzrA6 GLN 78 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.59 2kzrA6 THR 79 H 0.00 -0.04 -0.22 -0.55 8.28 7.48 2kzrA6 THR 79 HA 0.00 0.14 0.42 -0.75 4.39 4.19 2kzrA6 THR 79 HB 0.00 0.02 0.00 -0.04 4.32 4.30 2kzrA6 THR 79 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.16 2kzrA6 ARG 80 H 0.00 0.08 -0.11 -0.55 8.46 7.88 2kzrA6 ARG 80 HA 0.00 0.14 0.47 -0.75 4.34 4.21 2kzrA6 ARG 80 HB2 -0.00 0.05 0.07 -0.04 1.90 1.98 2kzrA6 ARG 80 HB3 0.00 0.10 -0.15 -0.04 1.80 1.71 2kzrA6 ARG 80 HG2 -0.00 -0.02 -0.09 -0.04 1.67 1.52 2kzrA6 ARG 80 HG3 -0.00 -0.18 -0.08 -0.04 1.67 1.37 2kzrA6 ARG 80 HD2 -0.00 0.17 -0.30 -0.04 3.22 3.05 2kzrA6 ARG 80 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.16 2kzrA6 PRO 81 HA 0.00 0.05 0.39 -0.51 4.44 4.38 2kzrA6 PRO 81 HB2 0.00 0.08 -0.09 -0.04 2.28 2.23 2kzrA6 PRO 81 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 2kzrA6 PRO 81 HG2 0.00 0.02 -0.04 -0.04 2.03 1.98 2kzrA6 PRO 81 HG3 0.00 0.04 0.02 -0.04 2.03 2.06 2kzrA6 PRO 81 HD2 0.00 0.09 0.18 -0.04 3.68 3.91 2kzrA6 PRO 81 HD3 0.00 0.14 0.11 -0.04 3.65 3.87 2kzrA6 LYS 82 H 0.00 0.10 0.09 -0.55 8.42 8.06 2kzrA6 LYS 82 HA -0.00 0.18 0.56 -0.75 4.32 4.31 2kzrA6 LYS 82 HB2 0.00 -0.06 0.20 -0.04 1.87 1.97 2kzrA6 LYS 82 HB3 -0.01 0.06 0.08 -0.04 1.79 1.88 2kzrA6 LYS 82 HG2 -0.00 0.12 -0.02 -0.04 1.46 1.51 2kzrA6 LYS 82 HG3 0.00 -0.13 0.06 -0.04 1.46 1.35 2kzrA6 LYS 82 HD2 0.00 -0.07 0.03 -0.04 1.69 1.62 2kzrA6 LYS 82 HD3 -0.00 0.14 0.02 -0.04 1.68 1.79 2kzrA6 LYS 82 HE2 0.01 0.06 -0.28 -0.04 2.99 2.73 2kzrA6 LYS 82 HE3 -0.00 0.02 -0.13 -0.04 2.99 2.84 2kzrA6 ALA 83 H -0.00 0.30 0.26 -0.55 8.40 8.41 2kzrA6 ALA 83 HA -0.00 0.05 0.55 -0.75 4.34 4.18 2kzrA6 ALA 83 HB3 -0.00 0.00 0.00 -0.04 1.41 1.37 2kzrA6 SER 84 H -0.00 0.16 0.14 -0.55 8.46 8.21 2kzrA6 SER 84 HA -0.00 0.22 0.81 -0.75 4.49 4.76 2kzrA6 SER 84 HB2 -0.00 0.08 0.02 -0.04 3.95 4.01 2kzrA6 SER 84 HB3 0.00 0.05 0.10 -0.04 3.93 4.04 2kzrA6 PRO 85 HA -0.00 0.08 0.44 -0.51 4.44 4.45 2kzrA6 PRO 85 HB2 -0.00 -0.01 -0.02 -0.04 2.28 2.20 2kzrA6 PRO 85 HB3 -0.00 0.02 0.07 -0.04 2.02 2.08 2kzrA6 PRO 85 HG2 -0.00 0.03 0.07 -0.04 2.03 2.08 2kzrA6 PRO 85 HG3 -0.00 0.06 0.05 -0.04 2.03 2.09 2kzrA6 PRO 85 HD2 -0.00 0.04 0.20 -0.04 3.68 3.88 2kzrA6 PRO 85 HD3 -0.00 0.29 0.21 -0.04 3.65 4.10 2kzrA6 SER 86 H -0.00 0.04 -0.31 -0.55 8.46 7.65 2kzrA6 SER 86 HA 0.00 0.20 0.35 -0.75 4.49 4.28 2kzrA6 SER 86 HB2 0.00 -0.01 -0.04 -0.04 3.95 3.86 2kzrA6 SER 86 HB3 0.00 0.01 0.03 -0.04 3.93 3.93