============================================================================= 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 -0.093 1.724 -3.409 -99.200 -91.000 TRP6 1 1.020 0.054 3.378 -5.081 -99.200 -91.000 HIS 12 0.900 18.814 1.351 -0.161 -99.200 -91.000 TYR 47 0.840 7.547 4.756 -17.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kzrA7 TRP 1 HA 0.01 -0.13 0.18 -0.75 4.62 3.93 2kzrA7 TRP 1 HB2 0.01 0.11 -0.02 -0.04 3.23 3.28 2kzrA7 TRP 1 HB3 0.01 -0.09 -0.18 -0.04 3.23 2.93 2kzrA7 TRP 1 HD1 0.01 0.01 0.02 -0.04 7.22 7.22 2kzrA7 TRP 1 HE1 0.01 0.00 0.01 -0.04 10.20 10.18 2kzrA7 TRP 1 HE3 0.01 -0.01 -0.31 -0.04 7.59 7.24 2kzrA7 TRP 1 HZ2 0.01 0.00 0.02 -0.04 7.44 7.42 2kzrA7 TRP 1 HZ3 0.01 0.33 -0.09 -0.04 7.13 7.34 2kzrA7 TRP 1 HH2 0.01 0.11 0.02 -0.04 7.19 7.30 2kzrA7 ARG 2 H 0.10 0.11 0.02 -0.55 8.46 8.14 2kzrA7 ARG 2 HA 0.09 0.42 0.91 -0.75 4.34 5.01 2kzrA7 ARG 2 HB2 0.03 -0.05 0.20 -0.04 1.90 2.05 2kzrA7 ARG 2 HB3 0.04 0.03 0.08 -0.04 1.80 1.91 2kzrA7 ARG 2 HG2 0.05 0.02 0.02 -0.04 1.67 1.72 2kzrA7 ARG 2 HG3 0.07 -0.03 -0.02 -0.04 1.67 1.65 2kzrA7 ARG 2 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 2kzrA7 ARG 2 HD3 0.03 -0.01 0.00 -0.04 3.22 3.20 2kzrA7 VAL 3 H 0.11 0.42 -0.03 -0.55 8.24 8.18 2kzrA7 VAL 3 HA 0.03 -0.07 0.87 -0.75 4.13 4.20 2kzrA7 VAL 3 HB 0.12 0.02 0.03 -0.04 2.12 2.24 2kzrA7 VAL 3 HG13 0.06 0.04 0.01 -0.04 0.97 1.04 2kzrA7 VAL 3 HG23 0.22 -0.00 -0.23 -0.04 0.95 0.90 2kzrA7 ARG 4 H 0.02 0.36 0.22 -0.55 8.46 8.50 2kzrA7 ARG 4 HA 0.03 0.03 0.46 -0.75 4.34 4.11 2kzrA7 ARG 4 HB2 0.01 0.08 0.06 -0.04 1.90 2.00 2kzrA7 ARG 4 HB3 0.01 -0.06 -0.08 -0.04 1.80 1.63 2kzrA7 ARG 4 HG2 0.01 -0.02 -0.12 -0.04 1.67 1.49 2kzrA7 ARG 4 HG3 0.00 0.01 -0.05 -0.04 1.67 1.59 2kzrA7 ARG 4 HD2 -0.01 0.04 -0.13 -0.04 3.22 3.08 2kzrA7 ARG 4 HD3 -0.00 -0.05 -0.08 -0.04 3.22 3.04 2kzrA7 CYS 5 H 0.05 0.30 0.08 -0.55 8.50 8.38 2kzrA7 CYS 5 HA 0.03 0.43 1.03 -0.75 4.58 5.32 2kzrA7 CYS 5 HB2 0.07 0.19 0.23 -0.04 2.97 3.41 2kzrA7 CYS 5 HB3 0.03 -0.04 0.03 -0.04 2.97 2.96 2kzrA7 LYS 6 H 0.03 0.64 0.30 -0.55 8.42 8.82 2kzrA7 LYS 6 HA 0.06 0.02 0.52 -0.75 4.32 4.17 2kzrA7 LYS 6 HB2 0.01 -0.03 0.00 -0.04 1.87 1.81 2kzrA7 LYS 6 HB3 0.01 -0.08 0.13 -0.04 1.79 1.82 2kzrA7 LYS 6 HG2 0.01 -0.02 -0.10 -0.04 1.46 1.31 2kzrA7 LYS 6 HG3 0.02 0.10 -0.20 -0.04 1.46 1.35 2kzrA7 LYS 6 HD2 0.01 -0.00 -0.09 -0.04 1.69 1.57 2kzrA7 LYS 6 HD3 0.01 -0.02 -0.13 -0.04 1.68 1.50 2kzrA7 LYS 6 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.84 2kzrA7 LYS 6 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.89 2kzrA7 ALA 7 H 0.15 0.54 0.37 -0.55 8.40 8.91 2kzrA7 ALA 7 HA 0.03 0.18 0.61 -0.75 4.34 4.41 2kzrA7 ALA 7 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.39 2kzrA7 LYS 8 H 0.02 0.14 0.16 -0.55 8.42 8.19 2kzrA7 LYS 8 HA 0.05 -0.00 0.59 -0.75 4.32 4.20 2kzrA7 LYS 8 HB2 0.01 0.04 0.18 -0.04 1.87 2.06 2kzrA7 LYS 8 HB3 0.03 0.03 0.04 -0.04 1.79 1.84 2kzrA7 LYS 8 HG2 0.01 0.03 0.06 -0.04 1.46 1.51 2kzrA7 LYS 8 HG3 0.02 -0.01 0.07 -0.04 1.46 1.49 2kzrA7 LYS 8 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 2kzrA7 LYS 8 HD3 0.00 0.01 0.11 -0.04 1.68 1.77 2kzrA7 LYS 8 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2kzrA7 LYS 8 HE3 0.00 -0.03 0.07 -0.04 2.99 2.99 2kzrA7 GLY 9 H 0.05 0.10 0.20 -0.55 8.43 8.23 2kzrA7 GLY 9 HA2 0.05 -0.03 0.38 -0.51 4.01 3.90 2kzrA7 GLY 9 HA3 0.14 0.23 0.74 -0.51 4.01 4.61 2kzrA7 GLY 10 H 0.10 0.40 -0.19 -0.55 8.43 8.20 2kzrA7 GLY 10 HA2 -0.02 -0.03 0.27 -0.51 4.01 3.71 2kzrA7 GLY 10 HA3 -0.11 0.17 0.79 -0.51 4.01 4.35 2kzrA7 THR 11 H -0.10 0.12 0.12 -0.55 8.28 7.88 2kzrA7 THR 11 HA 0.02 0.11 0.68 -0.75 4.39 4.44 2kzrA7 THR 11 HB -0.04 0.01 0.07 -0.04 4.32 4.31 2kzrA7 THR 11 HG23 0.00 -0.01 -0.23 -0.04 1.22 0.95 2kzrA7 HIS 12 H 0.14 0.64 0.17 -0.55 8.41 8.81 2kzrA7 HIS 12 HA 0.01 0.12 0.77 -0.75 4.63 4.77 2kzrA7 HIS 12 HB2 0.01 0.06 0.17 -0.04 3.26 3.46 2kzrA7 HIS 12 HB3 0.01 -0.00 -0.10 -0.04 3.20 3.07 2kzrA7 HIS 12 HD2 0.00 0.05 -0.16 -0.04 6.97 6.82 2kzrA7 HIS 12 HE1 0.00 0.04 -0.40 -0.04 7.75 7.35 2kzrA7 LEU 13 H 0.04 0.19 0.06 -0.55 8.37 8.11 2kzrA7 LEU 13 HA 0.04 0.03 0.49 -0.75 4.35 4.16 2kzrA7 LEU 13 HB2 0.01 -0.02 -0.02 -0.04 1.64 1.57 2kzrA7 LEU 13 HB3 0.02 -0.01 0.07 -0.04 1.64 1.68 2kzrA7 LEU 13 HG 0.04 0.11 -0.35 -0.04 1.64 1.40 2kzrA7 LEU 13 HD13 0.03 0.03 -0.38 -0.04 0.93 0.56 2kzrA7 LEU 13 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 2kzrA7 LEU 14 H 0.05 0.54 0.31 -0.55 8.37 8.73 2kzrA7 LEU 14 HA 0.05 0.06 0.73 -0.75 4.35 4.43 2kzrA7 LEU 14 HB2 0.06 0.14 0.19 -0.04 1.64 1.99 2kzrA7 LEU 14 HB3 0.06 0.00 -0.02 -0.04 1.64 1.64 2kzrA7 LEU 14 HG 0.03 -0.01 -0.03 -0.04 1.64 1.60 2kzrA7 LEU 14 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.79 2kzrA7 LEU 14 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 2kzrA7 GLN 15 H 0.04 0.17 0.18 -0.55 8.47 8.31 2kzrA7 GLN 15 HA 0.05 0.12 0.78 -0.75 4.36 4.56 2kzrA7 GLN 15 HB2 0.03 0.02 0.04 -0.04 2.15 2.19 2kzrA7 GLN 15 HB3 0.03 -0.03 0.05 -0.04 2.02 2.03 2kzrA7 GLN 15 HG2 0.03 0.09 -0.08 -0.04 2.40 2.40 2kzrA7 GLN 15 HG3 0.02 0.01 -0.02 -0.04 2.39 2.36 2kzrA7 GLN 15 HE21 0.04 -0.01 -0.80 -0.04 6.97 6.16 2kzrA7 GLN 15 HE22 0.03 -0.04 -0.15 -0.04 7.69 7.49 2kzrA7 GLY 16 H 0.05 0.16 0.09 -0.55 8.43 8.19 2kzrA7 GLY 16 HA2 0.02 0.02 0.24 -0.51 4.01 3.79 2kzrA7 GLY 16 HA3 0.01 0.03 0.23 -0.51 4.01 3.77 2kzrA7 LEU 17 H 0.07 0.24 -0.30 -0.55 8.37 7.83 2kzrA7 LEU 17 HA -0.03 -0.01 0.65 -0.75 4.35 4.20 2kzrA7 LEU 17 HB2 0.19 0.23 0.13 -0.04 1.64 2.14 2kzrA7 LEU 17 HB3 0.05 -0.01 -0.04 -0.04 1.64 1.60 2kzrA7 LEU 17 HG 0.07 0.03 -0.20 -0.04 1.64 1.51 2kzrA7 LEU 17 HD13 0.13 -0.03 -0.05 -0.04 0.93 0.94 2kzrA7 LEU 17 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 2kzrA7 SER 18 H -0.14 0.12 0.20 -0.55 8.46 8.10 2kzrA7 SER 18 HA -0.36 0.22 0.73 -0.75 4.49 4.32 2kzrA7 SER 18 HB2 -0.21 -0.07 0.10 -0.04 3.95 3.74 2kzrA7 SER 18 HB3 -0.14 0.14 0.07 -0.04 3.93 3.96 2kzrA7 SER 19 H -0.61 0.20 0.13 -0.55 8.46 7.63 2kzrA7 SER 19 HA -1.54 0.18 0.40 -0.75 4.49 2.77 2kzrA7 SER 19 HB2 -0.26 0.04 0.06 -0.04 3.95 3.75 2kzrA7 SER 19 HB3 -0.60 0.06 0.10 -0.04 3.93 3.45 2kzrA7 ARG 20 H -0.28 0.03 -0.39 -0.55 8.46 7.27 2kzrA7 ARG 20 HA -0.12 0.13 0.72 -0.75 4.34 4.31 2kzrA7 ARG 20 HB2 -0.11 0.00 0.02 -0.04 1.90 1.77 2kzrA7 ARG 20 HB3 -0.08 0.03 0.14 -0.04 1.80 1.85 2kzrA7 ARG 20 HG2 -0.11 -0.06 -0.12 -0.04 1.67 1.34 2kzrA7 ARG 20 HG3 -0.07 0.03 -0.01 -0.04 1.67 1.58 2kzrA7 ARG 20 HD2 -0.04 0.02 -0.03 -0.04 3.22 3.12 2kzrA7 ARG 20 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.14 2kzrA7 THR 21 H -0.22 0.39 -0.36 -0.55 8.28 7.55 2kzrA7 THR 21 HA -0.08 -0.01 0.52 -0.75 4.39 4.07 2kzrA7 THR 21 HB -0.10 0.09 0.14 -0.04 4.32 4.41 2kzrA7 THR 21 HG23 -0.03 0.03 -0.15 -0.04 1.22 1.03 2kzrA7 ARG 22 H -0.04 0.05 0.21 -0.55 8.46 8.12 2kzrA7 ARG 22 HA -0.02 0.34 0.28 -0.75 4.34 4.19 2kzrA7 ARG 22 HB2 -0.02 -0.13 0.09 -0.04 1.90 1.80 2kzrA7 ARG 22 HB3 -0.02 0.05 0.11 -0.04 1.80 1.91 2kzrA7 ARG 22 HG2 -0.03 0.24 -0.05 -0.04 1.67 1.79 2kzrA7 ARG 22 HG3 -0.04 0.09 0.10 -0.04 1.67 1.78 2kzrA7 ARG 22 HD2 -0.02 -0.04 0.05 -0.04 3.22 3.17 2kzrA7 ARG 22 HD3 -0.02 -0.07 0.08 -0.04 3.22 3.17 2kzrA7 LEU 23 H -0.01 0.27 0.02 -0.55 8.37 8.11 2kzrA7 LEU 23 HA -0.00 0.06 0.41 -0.75 4.35 4.07 2kzrA7 LEU 23 HB2 -0.00 0.08 0.15 -0.04 1.64 1.82 2kzrA7 LEU 23 HB3 -0.00 -0.01 0.23 -0.04 1.64 1.82 2kzrA7 LEU 23 HG 0.00 -0.02 0.01 -0.04 1.64 1.59 2kzrA7 LEU 23 HD13 -0.00 0.04 -0.22 -0.04 0.93 0.71 2kzrA7 LEU 23 HD23 -0.00 -0.02 -0.20 -0.04 0.89 0.63 2kzrA7 ARG 24 H -0.01 0.32 0.04 -0.55 8.46 8.26 2kzrA7 ARG 24 HA -0.01 0.08 0.30 -0.75 4.34 3.96 2kzrA7 ARG 24 HB2 -0.01 0.05 0.01 -0.04 1.90 1.91 2kzrA7 ARG 24 HB3 -0.01 0.02 0.11 -0.04 1.80 1.88 2kzrA7 ARG 24 HG2 -0.01 0.13 0.09 -0.04 1.67 1.84 2kzrA7 ARG 24 HG3 -0.01 -0.06 -0.07 -0.04 1.67 1.49 2kzrA7 ARG 24 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.17 2kzrA7 ARG 24 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.15 2kzrA7 GLU 25 H -0.01 0.09 -0.65 -0.55 8.60 7.48 2kzrA7 GLU 25 HA -0.01 0.13 0.49 -0.75 4.29 4.14 2kzrA7 GLU 25 HB2 -0.02 0.08 0.07 -0.04 2.09 2.17 2kzrA7 GLU 25 HB3 -0.02 0.05 0.06 -0.04 1.99 2.04 2kzrA7 GLU 25 HG2 -0.02 -0.09 -0.02 -0.04 2.34 2.18 2kzrA7 GLU 25 HG3 -0.03 -0.03 0.07 -0.04 2.34 2.31 2kzrA7 LEU 26 H -0.01 0.46 -0.09 -0.55 8.37 8.18 2kzrA7 LEU 26 HA 0.01 0.07 0.36 -0.75 4.35 4.04 2kzrA7 LEU 26 HB2 0.00 0.09 -0.03 -0.04 1.64 1.65 2kzrA7 LEU 26 HB3 0.00 -0.02 0.19 -0.04 1.64 1.77 2kzrA7 LEU 26 HG 0.03 0.01 -0.10 -0.04 1.64 1.54 2kzrA7 LEU 26 HD13 0.02 -0.00 -0.20 -0.04 0.93 0.70 2kzrA7 LEU 26 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 2kzrA7 GLN 27 H 0.00 0.50 0.15 -0.55 8.47 8.58 2kzrA7 GLN 27 HA -0.00 0.05 0.34 -0.75 4.36 3.99 2kzrA7 GLN 27 HB2 -0.00 0.04 -0.00 -0.04 2.15 2.14 2kzrA7 GLN 27 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 2kzrA7 GLN 27 HG2 0.00 0.00 -0.05 -0.04 2.40 2.31 2kzrA7 GLN 27 HG3 0.00 -0.02 0.06 -0.04 2.39 2.39 2kzrA7 GLN 27 HE21 -0.00 -0.07 -0.22 -0.04 6.97 6.63 2kzrA7 GLN 27 HE22 -0.00 0.38 -0.10 -0.04 7.69 7.93 2kzrA7 GLY 28 H -0.00 0.10 -0.84 -0.55 8.43 7.13 2kzrA7 GLY 28 HA2 -0.01 0.03 0.49 -0.51 4.01 4.01 2kzrA7 GLY 28 HA3 -0.01 0.30 0.26 -0.51 4.01 4.05 2kzrA7 GLN 29 H -0.00 0.42 -0.20 -0.55 8.47 8.15 2kzrA7 GLN 29 HA -0.00 0.06 0.51 -0.75 4.36 4.17 2kzrA7 GLN 29 HB2 0.01 0.13 0.20 -0.04 2.15 2.44 2kzrA7 GLN 29 HB3 0.01 -0.07 0.05 -0.04 2.02 1.97 2kzrA7 GLN 29 HG2 0.00 -0.07 0.06 -0.04 2.40 2.35 2kzrA7 GLN 29 HG3 0.00 0.32 0.17 -0.04 2.39 2.84 2kzrA7 GLN 29 HE21 0.02 -0.04 0.03 -0.04 6.97 6.94 2kzrA7 GLN 29 HE22 0.02 0.25 -0.04 -0.04 7.69 7.88 2kzrA7 ILE 30 H -0.00 0.43 -0.14 -0.55 8.25 7.99 2kzrA7 ILE 30 HA -0.02 -0.01 0.38 -0.75 4.18 3.77 2kzrA7 ILE 30 HB -0.01 0.10 0.08 -0.04 1.89 2.02 2kzrA7 ILE 30 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.42 2kzrA7 ILE 30 HG13 0.01 0.19 0.01 -0.04 1.21 1.37 2kzrA7 ILE 30 HG23 -0.03 0.02 -0.14 -0.04 0.93 0.74 2kzrA7 ILE 30 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.68 2kzrA7 ALA 31 H -0.02 0.38 -0.42 -0.55 8.40 7.79 2kzrA7 ALA 31 HA -0.03 0.05 -0.21 -0.75 4.34 3.40 2kzrA7 ALA 31 HB3 -0.01 0.04 0.00 -0.04 1.41 1.39 2kzrA7 ALA 32 H -0.01 0.21 -0.64 -0.55 8.40 7.41 2kzrA7 ALA 32 HA -0.01 0.12 0.69 -0.75 4.34 4.39 2kzrA7 ALA 32 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 2kzrA7 ILE 33 H -0.02 0.31 -0.03 -0.55 8.25 7.97 2kzrA7 ILE 33 HA 0.01 0.11 0.46 -0.75 4.18 4.01 2kzrA7 ILE 33 HB -0.00 -0.08 0.12 -0.04 1.89 1.88 2kzrA7 ILE 33 HG12 0.02 -0.02 -0.04 -0.04 1.49 1.41 2kzrA7 ILE 33 HG13 0.01 0.27 0.03 -0.04 1.21 1.48 2kzrA7 ILE 33 HG23 0.09 0.00 -0.20 -0.04 0.93 0.78 2kzrA7 ILE 33 HD13 0.03 0.01 -0.03 -0.04 0.88 0.85 2kzrA7 THR 34 H -0.11 0.29 0.18 -0.55 8.28 8.08 2kzrA7 THR 34 HA -0.49 0.19 0.68 -0.75 4.39 4.02 2kzrA7 THR 34 HB -0.75 -0.01 0.04 -0.04 4.32 3.57 2kzrA7 THR 34 HG23 -0.13 -0.05 -0.04 -0.04 1.22 0.96 2kzrA7 GLY 35 H -0.08 0.18 -0.44 -0.55 8.43 7.54 2kzrA7 GLY 35 HA2 -0.04 0.41 0.13 -0.51 4.01 4.00 2kzrA7 GLY 35 HA3 -0.05 -0.00 0.11 -0.51 4.01 3.56 2kzrA7 ILE 36 H -0.08 0.08 -0.69 -0.55 8.25 7.01 2kzrA7 ILE 36 HA -0.03 -0.02 0.27 -0.75 4.18 3.65 2kzrA7 ILE 36 HB -0.04 -0.05 -0.09 -0.04 1.89 1.66 2kzrA7 ILE 36 HG12 -0.09 0.04 -0.15 -0.04 1.49 1.24 2kzrA7 ILE 36 HG13 -0.05 -0.01 -0.12 -0.04 1.21 0.99 2kzrA7 ILE 36 HG23 -0.02 0.05 -0.17 -0.04 0.93 0.75 2kzrA7 ILE 36 HD13 -0.04 -0.02 -0.05 -0.04 0.88 0.73 2kzrA7 ALA 37 H -0.02 0.11 0.17 -0.55 8.40 8.11 2kzrA7 ALA 37 HA -0.01 0.14 0.36 -0.75 4.34 4.07 2kzrA7 ALA 37 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 2kzrA7 PRO 38 HA -0.01 0.12 0.27 -0.51 4.44 4.30 2kzrA7 PRO 38 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.20 2kzrA7 PRO 38 HB3 -0.01 0.02 -0.05 -0.04 2.02 1.94 2kzrA7 PRO 38 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.01 2kzrA7 PRO 38 HG3 -0.01 0.05 0.02 -0.04 2.03 2.05 2kzrA7 PRO 38 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 2kzrA7 PRO 38 HD3 -0.01 0.24 0.17 -0.04 3.65 4.01 2kzrA7 GLY 39 H -0.01 0.11 -0.34 -0.55 8.43 7.65 2kzrA7 GLY 39 HA2 -0.00 0.18 0.65 -0.51 4.01 4.32 2kzrA7 GLY 39 HA3 -0.01 0.01 0.29 -0.51 4.01 3.79 2kzrA7 SER 40 H -0.01 0.42 -0.50 -0.55 8.46 7.83 2kzrA7 SER 40 HA -0.01 0.07 0.53 -0.75 4.49 4.33 2kzrA7 SER 40 HB2 -0.01 0.19 -0.00 -0.04 3.95 4.08 2kzrA7 SER 40 HB3 -0.01 -0.28 0.20 -0.04 3.93 3.80 2kzrA7 GLN 41 H -0.01 0.27 0.03 -0.55 8.47 8.22 2kzrA7 GLN 41 HA -0.01 0.14 0.75 -0.75 4.36 4.49 2kzrA7 GLN 41 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.15 2kzrA7 GLN 41 HB3 -0.01 0.20 -0.08 -0.04 2.02 2.09 2kzrA7 GLN 41 HG2 -0.01 0.18 -0.41 -0.04 2.40 2.11 2kzrA7 GLN 41 HG3 -0.01 0.01 -0.00 -0.04 2.39 2.35 2kzrA7 GLN 41 HE21 -0.01 0.13 -0.39 -0.04 6.97 6.65 2kzrA7 GLN 41 HE22 -0.01 -0.11 0.02 -0.04 7.69 7.55 2kzrA7 ARG 42 H -0.01 0.12 0.22 -0.55 8.46 8.24 2kzrA7 ARG 42 HA -0.00 0.13 0.62 -0.75 4.34 4.33 2kzrA7 ARG 42 HB2 -0.01 -0.07 -0.09 -0.04 1.90 1.70 2kzrA7 ARG 42 HB3 -0.00 0.18 0.15 -0.04 1.80 2.09 2kzrA7 ARG 42 HG2 -0.00 -0.06 0.11 -0.04 1.67 1.68 2kzrA7 ARG 42 HG3 -0.00 0.01 -0.42 -0.04 1.67 1.22 2kzrA7 ARG 42 HD2 -0.00 0.05 -0.39 -0.04 3.22 2.84 2kzrA7 ARG 42 HD3 -0.00 -0.01 -0.13 -0.04 3.22 3.04 2kzrA7 ILE 43 H -0.00 0.43 0.20 -0.55 8.25 8.32 2kzrA7 ILE 43 HA -0.01 0.19 0.88 -0.75 4.18 4.49 2kzrA7 ILE 43 HB 0.00 -0.03 0.15 -0.04 1.89 1.97 2kzrA7 ILE 43 HG12 0.01 -0.06 -0.14 -0.04 1.49 1.26 2kzrA7 ILE 43 HG13 0.02 -0.03 -0.09 -0.04 1.21 1.06 2kzrA7 ILE 43 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 2kzrA7 ILE 43 HD13 0.01 0.04 -0.12 -0.04 0.88 0.78 2kzrA7 LEU 44 H -0.03 0.46 0.29 -0.55 8.37 8.55 2kzrA7 LEU 44 HA -0.06 0.04 0.84 -0.75 4.35 4.41 2kzrA7 LEU 44 HB2 -0.03 0.10 0.13 -0.04 1.64 1.79 2kzrA7 LEU 44 HB3 -0.05 0.04 0.16 -0.04 1.64 1.75 2kzrA7 LEU 44 HG -0.02 0.02 -0.04 -0.04 1.64 1.55 2kzrA7 LEU 44 HD13 -0.02 0.04 -0.03 -0.04 0.93 0.88 2kzrA7 LEU 44 HD23 -0.01 -0.02 -0.29 -0.04 0.89 0.52 2kzrA7 VAL 45 H -0.16 0.21 0.24 -0.55 8.24 7.98 2kzrA7 VAL 45 HA -0.15 0.26 1.04 -0.75 4.13 4.53 2kzrA7 VAL 45 HB -0.71 -0.14 0.12 -0.04 2.12 1.36 2kzrA7 VAL 45 HG13 -0.16 -0.01 -0.07 -0.04 0.97 0.68 2kzrA7 VAL 45 HG23 -0.69 0.08 -0.07 -0.04 0.95 0.23 2kzrA7 GLY 46 H -0.15 0.23 0.27 -0.55 8.43 8.24 2kzrA7 GLY 46 HA2 -0.04 0.03 0.44 -0.51 4.01 3.93 2kzrA7 GLY 46 HA3 -0.02 -0.06 0.38 -0.51 4.01 3.81 2kzrA7 TYR 47 H -0.08 -0.04 -0.02 -0.55 8.29 7.60 2kzrA7 TYR 47 HA -0.00 0.13 0.62 -0.75 4.56 4.55 2kzrA7 TYR 47 HB2 -0.00 0.07 0.08 -0.04 3.06 3.17 2kzrA7 TYR 47 HB3 -0.00 -0.05 0.08 -0.04 2.98 2.96 2kzrA7 TYR 47 HD2 -0.00 0.08 -0.12 -0.04 7.15 7.07 2kzrA7 TYR 47 HE2 -0.00 0.00 -0.05 -0.04 6.85 6.76 2kzrA7 PRO 48 HA 0.01 0.08 0.40 -0.51 4.44 4.42 2kzrA7 PRO 48 HB2 0.09 -0.02 0.15 -0.04 2.28 2.45 2kzrA7 PRO 48 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 2kzrA7 PRO 48 HG2 0.06 -0.00 0.10 -0.04 2.03 2.15 2kzrA7 PRO 48 HG3 0.04 0.05 0.11 -0.04 2.03 2.19 2kzrA7 PRO 48 HD2 0.16 0.04 0.18 -0.04 3.68 4.03 2kzrA7 PRO 48 HD3 0.09 0.13 0.21 -0.04 3.65 4.04 2kzrA7 PRO 49 HA -0.03 0.15 0.66 -0.51 4.44 4.71 2kzrA7 PRO 49 HB2 -0.04 -0.14 0.27 -0.04 2.28 2.32 2kzrA7 PRO 49 HB3 -0.12 -0.02 0.26 -0.04 2.02 2.09 2kzrA7 PRO 49 HG2 -0.03 -0.04 0.07 -0.04 2.03 1.99 2kzrA7 PRO 49 HG3 -0.07 -0.00 0.21 -0.04 2.03 2.13 2kzrA7 PRO 49 HD2 -0.02 0.03 0.22 -0.04 3.68 3.88 2kzrA7 PRO 49 HD3 -0.08 0.46 0.23 -0.04 3.65 4.22 2kzrA7 GLU 50 H -0.00 0.12 0.13 -0.55 8.60 8.30 2kzrA7 GLU 50 HA 0.01 0.22 0.74 -0.75 4.29 4.51 2kzrA7 GLU 50 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 2kzrA7 GLU 50 HB3 0.02 0.02 0.14 -0.04 1.99 2.13 2kzrA7 GLU 50 HG2 0.03 0.07 -0.10 -0.04 2.34 2.29 2kzrA7 GLU 50 HG3 0.04 -0.01 -0.29 -0.04 2.34 2.04 2kzrA7 CYS 51 H -0.01 0.09 -0.11 -0.55 8.50 7.92 2kzrA7 CYS 51 HA -0.01 0.01 0.29 -0.75 4.58 4.12 2kzrA7 CYS 51 HB2 0.00 0.16 0.22 -0.04 2.97 3.31 2kzrA7 CYS 51 HB3 -0.00 -0.01 0.09 -0.04 2.97 3.01 2kzrA7 LEU 52 H -0.01 0.18 0.08 -0.55 8.37 8.07 2kzrA7 LEU 52 HA 0.01 0.06 0.25 -0.75 4.35 3.91 2kzrA7 LEU 52 HB2 -0.00 0.23 0.31 -0.04 1.64 2.14 2kzrA7 LEU 52 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 2kzrA7 LEU 52 HG -0.01 -0.24 0.14 -0.04 1.64 1.49 2kzrA7 LEU 52 HD13 -0.00 0.04 0.02 -0.04 0.93 0.94 2kzrA7 LEU 52 HD23 0.02 0.03 -0.05 -0.04 0.89 0.85 2kzrA7 ASP 53 H 0.00 0.19 0.24 -0.55 8.40 8.29 2kzrA7 ASP 53 HA 0.00 0.08 0.61 -0.75 4.63 4.57 2kzrA7 ASP 53 HB2 0.00 0.13 0.08 -0.04 2.71 2.88 2kzrA7 ASP 53 HB3 0.00 -0.04 0.19 -0.04 2.70 2.81 2kzrA7 LEU 54 H 0.00 0.24 0.15 -0.55 8.37 8.21 2kzrA7 LEU 54 HA 0.01 0.02 0.52 -0.75 4.35 4.14 2kzrA7 LEU 54 HB2 0.00 0.07 0.20 -0.04 1.64 1.87 2kzrA7 LEU 54 HB3 0.00 0.00 0.04 -0.04 1.64 1.65 2kzrA7 LEU 54 HG 0.01 -0.01 -0.07 -0.04 1.64 1.53 2kzrA7 LEU 54 HD13 0.00 0.03 0.11 -0.04 0.93 1.03 2kzrA7 LEU 54 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 2kzrA7 SER 55 H 0.00 0.22 0.24 -0.55 8.46 8.38 2kzrA7 SER 55 HA 0.00 0.14 0.52 -0.75 4.49 4.40 2kzrA7 SER 55 HB2 0.00 -0.01 0.03 -0.04 3.95 3.94 2kzrA7 SER 55 HB3 0.00 0.07 0.06 -0.04 3.93 4.02 2kzrA7 ASP 56 H 0.00 0.06 0.10 -0.55 8.40 8.01 2kzrA7 ASP 56 HA -0.00 0.13 0.49 -0.75 4.63 4.49 2kzrA7 ASP 56 HB2 0.00 0.08 0.11 -0.04 2.71 2.87 2kzrA7 ASP 56 HB3 0.00 -0.03 0.14 -0.04 2.70 2.77 2kzrA7 ARG 57 H -0.00 0.21 0.21 -0.55 8.46 8.33 2kzrA7 ARG 57 HA -0.00 0.14 0.39 -0.75 4.34 4.11 2kzrA7 ARG 57 HB2 -0.01 -0.00 0.12 -0.04 1.90 1.97 2kzrA7 ARG 57 HB3 -0.00 0.11 0.14 -0.04 1.80 2.00 2kzrA7 ARG 57 HG2 -0.01 0.00 -0.17 -0.04 1.67 1.45 2kzrA7 ARG 57 HG3 -0.01 0.06 0.02 -0.04 1.67 1.71 2kzrA7 ARG 57 HD2 -0.00 -0.24 0.13 -0.04 3.22 3.06 2kzrA7 ARG 57 HD3 -0.00 0.06 0.04 -0.04 3.22 3.27 2kzrA7 ASP 58 H -0.00 0.06 -0.20 -0.55 8.40 7.71 2kzrA7 ASP 58 HA -0.01 0.13 0.52 -0.75 4.63 4.51 2kzrA7 ASP 58 HB2 -0.01 0.01 0.05 -0.04 2.71 2.72 2kzrA7 ASP 58 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.67 2kzrA7 ILE 59 H -0.00 0.18 -0.43 -0.55 8.25 7.44 2kzrA7 ILE 59 HA -0.00 -0.01 0.28 -0.75 4.18 3.69 2kzrA7 ILE 59 HB 0.00 -0.07 0.12 -0.04 1.89 1.90 2kzrA7 ILE 59 HG12 0.01 0.13 -0.08 -0.04 1.49 1.51 2kzrA7 ILE 59 HG13 0.01 -0.03 0.06 -0.04 1.21 1.20 2kzrA7 ILE 59 HG23 0.00 0.02 0.05 -0.04 0.93 0.96 2kzrA7 ILE 59 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.82 2kzrA7 THR 60 H -0.00 0.03 0.22 -0.55 8.28 7.98 2kzrA7 THR 60 HA -0.03 0.39 0.45 -0.75 4.39 4.44 2kzrA7 THR 60 HB -0.06 0.02 0.09 -0.04 4.32 4.33 2kzrA7 THR 60 HG23 -0.03 0.06 -0.01 -0.04 1.22 1.20 2kzrA7 LEU 61 H -0.06 0.29 0.07 -0.55 8.37 8.12 2kzrA7 LEU 61 HA 0.07 0.05 0.44 -0.75 4.35 4.16 2kzrA7 LEU 61 HB2 -0.14 0.06 0.05 -0.04 1.64 1.57 2kzrA7 LEU 61 HB3 0.24 0.04 0.12 -0.04 1.64 2.00 2kzrA7 LEU 61 HG -0.08 0.07 0.10 -0.04 1.64 1.69 2kzrA7 LEU 61 HD13 -0.03 0.02 -0.05 -0.04 0.93 0.83 2kzrA7 LEU 61 HD23 0.05 -0.03 -0.10 -0.04 0.89 0.77 2kzrA7 GLY 62 H 0.00 -0.07 -0.43 -0.55 8.43 7.39 2kzrA7 GLY 62 HA2 0.11 0.15 0.64 -0.51 4.01 4.40 2kzrA7 GLY 62 HA3 0.04 -0.05 0.26 -0.51 4.01 3.75 2kzrA7 ASP 63 H 0.03 0.11 -0.14 -0.55 8.40 7.85 2kzrA7 ASP 63 HA 0.04 0.15 0.70 -0.75 4.63 4.76 2kzrA7 ASP 63 HB2 0.02 -0.06 0.05 -0.04 2.71 2.67 2kzrA7 ASP 63 HB3 0.02 -0.03 0.09 -0.04 2.70 2.75 2kzrA7 LEU 64 H 0.04 0.30 0.07 -0.55 8.37 8.23 2kzrA7 LEU 64 HA 0.04 0.06 0.45 -0.75 4.35 4.14 2kzrA7 LEU 64 HB2 0.05 0.01 -0.01 -0.04 1.64 1.65 2kzrA7 LEU 64 HB3 0.04 0.02 -0.16 -0.04 1.64 1.51 2kzrA7 LEU 64 HG 0.02 -0.06 -0.08 -0.04 1.64 1.48 2kzrA7 LEU 64 HD13 0.02 -0.00 -0.20 -0.04 0.93 0.71 2kzrA7 LEU 64 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2kzrA7 PRO 65 HA 0.10 0.14 0.37 -0.51 4.44 4.55 2kzrA7 PRO 65 HB2 0.05 -0.04 0.13 -0.04 2.28 2.38 2kzrA7 PRO 65 HB3 0.18 0.02 0.04 -0.04 2.02 2.22 2kzrA7 PRO 65 HG2 0.05 -0.03 0.04 -0.04 2.03 2.06 2kzrA7 PRO 65 HG3 0.09 0.10 0.04 -0.04 2.03 2.22 2kzrA7 PRO 65 HD2 0.03 0.04 0.07 -0.04 3.68 3.78 2kzrA7 PRO 65 HD3 0.05 0.14 0.21 -0.04 3.65 4.00 2kzrA7 ILE 66 H 0.14 0.73 0.15 -0.55 8.25 8.72 2kzrA7 ILE 66 HA 0.08 0.06 0.65 -0.75 4.18 4.22 2kzrA7 ILE 66 HB 0.22 0.06 0.06 -0.04 1.89 2.19 2kzrA7 ILE 66 HG12 0.10 -0.03 -0.11 -0.04 1.49 1.41 2kzrA7 ILE 66 HG13 0.08 0.05 -0.05 -0.04 1.21 1.24 2kzrA7 ILE 66 HG23 0.34 -0.02 -0.21 -0.04 0.93 1.00 2kzrA7 ILE 66 HD13 0.06 -0.01 -0.49 -0.04 0.88 0.40 2kzrA7 GLN 67 H -0.01 0.15 0.03 -0.55 8.47 8.09 2kzrA7 GLN 67 HA -0.51 0.21 0.74 -0.75 4.36 4.05 2kzrA7 GLN 67 HB2 -0.10 -0.06 -0.06 -0.04 2.15 1.88 2kzrA7 GLN 67 HB3 -0.25 0.04 -0.00 -0.04 2.02 1.77 2kzrA7 GLN 67 HG2 0.00 -0.04 -0.32 -0.04 2.40 2.00 2kzrA7 GLN 67 HG3 -0.04 -0.00 -0.08 -0.04 2.39 2.23 2kzrA7 GLN 67 HE21 0.06 0.09 -0.36 -0.04 6.97 6.72 2kzrA7 GLN 67 HE22 0.08 -0.00 0.02 -0.04 7.69 7.74 2kzrA7 SER 68 H -1.02 0.17 0.06 -0.55 8.46 7.12 2kzrA7 SER 68 HA -0.35 0.02 0.28 -0.75 4.49 3.68 2kzrA7 SER 68 HB2 -1.73 0.04 0.10 -0.04 3.95 2.31 2kzrA7 SER 68 HB3 -0.57 0.01 0.17 -0.04 3.93 3.50 2kzrA7 GLY 69 H -0.07 0.14 0.11 -0.55 8.43 8.06 2kzrA7 GLY 69 HA2 -0.03 0.23 0.48 -0.51 4.01 4.18 2kzrA7 GLY 69 HA3 -0.07 0.07 0.55 -0.51 4.01 4.05 2kzrA7 ASP 70 H -0.07 0.33 -0.09 -0.55 8.40 8.02 2kzrA7 ASP 70 HA -0.03 0.12 0.54 -0.75 4.63 4.51 2kzrA7 ASP 70 HB2 -0.06 -0.02 -0.09 -0.04 2.71 2.50 2kzrA7 ASP 70 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.65 2kzrA7 MET 71 H -0.01 0.11 0.14 -0.55 8.47 8.16 2kzrA7 MET 71 HA -0.00 0.15 0.71 -0.75 4.52 4.62 2kzrA7 MET 71 HB2 -0.01 0.03 0.08 -0.04 2.15 2.21 2kzrA7 MET 71 HB3 -0.01 -0.09 0.22 -0.04 2.03 2.11 2kzrA7 MET 71 HG2 -0.01 0.01 -0.05 -0.04 2.63 2.54 2kzrA7 MET 71 HG3 -0.01 0.01 -0.30 -0.04 2.56 2.22 2kzrA7 MET 71 HE3 0.01 0.00 -0.19 -0.04 2.10 1.87 2kzrA7 LEU 72 H 0.00 0.59 0.25 -0.55 8.37 8.67 2kzrA7 LEU 72 HA -0.03 0.24 1.01 -0.75 4.35 4.81 2kzrA7 LEU 72 HB2 0.02 0.23 0.23 -0.04 1.64 2.07 2kzrA7 LEU 72 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 2kzrA7 LEU 72 HG 0.04 -0.06 -0.01 -0.04 1.64 1.57 2kzrA7 LEU 72 HD13 -0.01 0.09 0.05 -0.04 0.93 1.02 2kzrA7 LEU 72 HD23 0.01 -0.02 -0.18 -0.04 0.89 0.66 2kzrA7 ILE 73 H -0.04 0.53 0.01 -0.55 8.25 8.20 2kzrA7 ILE 73 HA -0.00 0.06 0.80 -0.75 4.18 4.29 2kzrA7 ILE 73 HB -0.03 -0.09 -0.02 -0.04 1.89 1.71 2kzrA7 ILE 73 HG12 -0.02 0.03 -0.12 -0.04 1.49 1.33 2kzrA7 ILE 73 HG13 -0.01 -0.02 -0.14 -0.04 1.21 1.00 2kzrA7 ILE 73 HG23 -0.01 0.01 -0.25 -0.04 0.93 0.64 2kzrA7 ILE 73 HD13 -0.04 -0.00 -0.44 -0.04 0.88 0.35 2kzrA7 VAL 74 H 0.01 0.37 0.17 -0.55 8.24 8.24 2kzrA7 VAL 74 HA -0.00 0.13 0.83 -0.75 4.13 4.34 2kzrA7 VAL 74 HB 0.00 0.05 -0.05 -0.04 2.12 2.09 2kzrA7 VAL 74 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.72 2kzrA7 VAL 74 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 2kzrA7 GLU 75 H -0.01 0.11 0.10 -0.55 8.60 8.26 2kzrA7 GLU 75 HA -0.00 0.08 0.62 -0.75 4.29 4.23 2kzrA7 GLU 75 HB2 -0.01 0.06 -0.06 -0.04 2.09 2.04 2kzrA7 GLU 75 HB3 -0.01 0.01 -0.00 -0.04 1.99 1.95 2kzrA7 GLU 75 HG2 -0.01 -0.15 0.11 -0.04 2.34 2.26 2kzrA7 GLU 75 HG3 -0.01 0.08 -0.03 -0.04 2.34 2.34 2kzrA7 GLU 76 H -0.00 0.15 0.14 -0.55 8.60 8.34 2kzrA7 GLU 76 HA -0.01 0.28 0.91 -0.75 4.29 4.72 2kzrA7 GLU 76 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 2kzrA7 GLU 76 HB3 -0.00 -0.02 0.21 -0.04 1.99 2.13 2kzrA7 GLU 76 HG2 -0.01 -0.07 -0.14 -0.04 2.34 2.08 2kzrA7 GLU 76 HG3 -0.01 0.02 0.07 -0.04 2.34 2.37 2kzrA7 ASP 77 H -0.01 0.66 0.16 -0.55 8.40 8.67 2kzrA7 ASP 77 HA -0.00 0.11 0.45 -0.75 4.63 4.43 2kzrA7 ASP 77 HB2 -0.01 0.05 -0.09 -0.04 2.71 2.63 2kzrA7 ASP 77 HB3 -0.01 -0.08 0.08 -0.04 2.70 2.65 2kzrA7 GLN 78 H -0.01 0.07 -0.09 -0.55 8.47 7.89 2kzrA7 GLN 78 HA -0.01 0.08 0.27 -0.75 4.36 3.96 2kzrA7 GLN 78 HB2 -0.00 0.20 -0.04 -0.04 2.15 2.26 2kzrA7 GLN 78 HB3 -0.00 -0.02 0.16 -0.04 2.02 2.11 2kzrA7 GLN 78 HG2 -0.00 -0.01 -0.02 -0.04 2.40 2.32 2kzrA7 GLN 78 HG3 -0.00 0.06 -0.31 -0.04 2.39 2.09 2kzrA7 GLN 78 HE21 -0.00 -0.00 -0.00 -0.04 6.97 6.93 2kzrA7 GLN 78 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.62 2kzrA7 THR 79 H -0.01 0.01 -0.24 -0.55 8.28 7.49 2kzrA7 THR 79 HA -0.00 0.12 0.40 -0.75 4.39 4.15 2kzrA7 THR 79 HB -0.00 0.00 0.01 -0.04 4.32 4.29 2kzrA7 THR 79 HG23 -0.00 -0.00 0.00 -0.04 1.22 1.17 2kzrA7 ARG 80 H -0.01 0.09 -0.41 -0.55 8.46 7.58 2kzrA7 ARG 80 HA -0.00 0.11 0.48 -0.75 4.34 4.17 2kzrA7 ARG 80 HB2 -0.00 0.08 0.09 -0.04 1.90 2.02 2kzrA7 ARG 80 HB3 -0.00 0.08 -0.13 -0.04 1.80 1.70 2kzrA7 ARG 80 HG2 -0.01 -0.14 -0.21 -0.04 1.67 1.28 2kzrA7 ARG 80 HG3 -0.01 0.08 -0.22 -0.04 1.67 1.47 2kzrA7 ARG 80 HD2 -0.01 -0.12 -0.13 -0.04 3.22 2.93 2kzrA7 ARG 80 HD3 -0.01 0.07 -0.04 -0.04 3.22 3.20 2kzrA7 PRO 81 HA -0.01 0.09 0.64 -0.51 4.44 4.65 2kzrA7 PRO 81 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.25 2kzrA7 PRO 81 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2kzrA7 PRO 81 HG2 -0.00 0.02 0.03 -0.04 2.03 2.04 2kzrA7 PRO 81 HG3 -0.00 0.03 0.05 -0.04 2.03 2.06 2kzrA7 PRO 81 HD2 -0.00 0.09 0.22 -0.04 3.68 3.94 2kzrA7 PRO 81 HD3 -0.00 0.13 0.08 -0.04 3.65 3.82 2kzrA7 LYS 82 H -0.01 0.21 0.15 -0.55 8.42 8.22 2kzrA7 LYS 82 HA -0.01 0.11 0.80 -0.75 4.32 4.46 2kzrA7 LYS 82 HB2 -0.02 0.42 0.06 -0.04 1.87 2.29 2kzrA7 LYS 82 HB3 -0.01 -0.07 -0.20 -0.04 1.79 1.47 2kzrA7 LYS 82 HG2 -0.02 -0.00 -0.22 -0.04 1.46 1.18 2kzrA7 LYS 82 HG3 -0.02 0.02 -0.21 -0.04 1.46 1.20 2kzrA7 LYS 82 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 2kzrA7 LYS 82 HD3 -0.01 -0.15 0.14 -0.04 1.68 1.63 2kzrA7 LYS 82 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 2kzrA7 LYS 82 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 2kzrA7 ALA 83 H -0.01 0.20 0.13 -0.55 8.40 8.17 2kzrA7 ALA 83 HA -0.01 0.09 0.84 -0.75 4.34 4.51 2kzrA7 ALA 83 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.42 2kzrA7 SER 84 H -0.01 0.14 0.02 -0.55 8.46 8.07 2kzrA7 SER 84 HA -0.02 0.28 0.77 -0.75 4.49 4.77 2kzrA7 SER 84 HB2 -0.01 0.12 -0.10 -0.04 3.95 3.92 2kzrA7 SER 84 HB3 -0.03 0.02 -0.16 -0.04 3.93 3.72 2kzrA7 PRO 85 HA 0.00 0.01 0.56 -0.51 4.44 4.50 2kzrA7 PRO 85 HB2 0.00 0.03 0.04 -0.04 2.28 2.31 2kzrA7 PRO 85 HB3 0.00 -0.05 0.06 -0.04 2.02 1.99 2kzrA7 PRO 85 HG2 0.00 0.17 0.10 -0.04 2.03 2.26 2kzrA7 PRO 85 HG3 -0.00 -0.04 0.09 -0.04 2.03 2.03 2kzrA7 PRO 85 HD2 -0.01 0.26 0.23 -0.04 3.68 4.12 2kzrA7 PRO 85 HD3 -0.01 0.21 0.03 -0.04 3.65 3.84 2kzrA7 SER 86 H 0.01 0.07 0.06 -0.55 8.46 8.05 2kzrA7 SER 86 HA 0.02 0.20 0.38 -0.75 4.49 4.34 2kzrA7 SER 86 HB2 0.01 -0.03 0.10 -0.04 3.95 3.99 2kzrA7 SER 86 HB3 0.01 0.01 0.07 -0.04 3.93 3.98