============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 4 1.000 -13.400 6.717 6.097 -99.200 -91.000 TRP 17 1.040 4.409 -5.126 -5.469 -99.200 -91.000 TRP6 17 1.020 5.658 -3.078 -5.491 -99.200 -91.000 TYR 32 0.840 6.297 -3.061 4.944 -99.200 -91.000 PHE 41 1.000 -4.179 6.484 10.004 -99.200 -91.000 HIS 46 0.900 -2.654 10.495 -2.615 -99.200 -91.000 TYR 70 0.840 -0.470 4.491 -2.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kzcA12 GLY 1 HA2 -0.04 -0.03 0.18 -0.51 4.01 3.62 2kzcA12 GLY 1 HA3 -0.03 -0.10 0.23 -0.51 4.01 3.60 2kzcA12 MET 2 H 0.02 0.10 0.09 -0.55 8.47 8.13 2kzcA12 MET 2 HA 0.08 -0.02 0.83 -0.75 4.52 4.66 2kzcA12 MET 2 HB2 0.03 0.09 0.11 -0.04 2.15 2.34 2kzcA12 MET 2 HB3 0.04 -0.17 0.24 -0.04 2.03 2.10 2kzcA12 MET 2 HG2 0.02 0.03 0.07 -0.04 2.63 2.71 2kzcA12 MET 2 HG3 0.03 0.02 0.08 -0.04 2.56 2.65 2kzcA12 MET 2 HE3 0.01 0.01 0.01 -0.04 2.10 2.10 2kzcA12 GLN 3 H 0.07 0.12 0.13 -0.55 8.47 8.24 2kzcA12 GLN 3 HA 0.07 -0.02 0.30 -0.75 4.36 3.95 2kzcA12 GLN 3 HB2 0.15 0.22 0.12 -0.04 2.15 2.60 2kzcA12 GLN 3 HB3 0.11 0.01 0.22 -0.04 2.02 2.32 2kzcA12 GLN 3 HG2 0.05 -0.04 0.07 -0.04 2.40 2.44 2kzcA12 GLN 3 HG3 0.05 -0.01 -0.09 -0.04 2.39 2.31 2kzcA12 GLN 3 HE21 0.04 -0.03 0.04 -0.04 6.97 6.97 2kzcA12 GLN 3 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 2kzcA12 PHE 4 H 0.16 -0.17 -0.31 -0.55 8.34 7.47 2kzcA12 PHE 4 HA 0.02 0.16 0.78 -0.75 4.62 4.83 2kzcA12 PHE 4 HB2 0.01 0.30 -0.41 -0.04 3.15 3.01 2kzcA12 PHE 4 HB3 0.02 0.07 -0.09 -0.04 3.06 3.02 2kzcA12 PHE 4 HD2 0.02 0.03 -0.15 -0.04 7.28 7.14 2kzcA12 PHE 4 HE2 0.03 -0.02 0.00 -0.04 7.38 7.35 2kzcA12 PHE 4 HZ 0.03 -0.02 0.00 -0.04 7.32 7.30 2kzcA12 LYS 5 H 0.15 0.14 0.17 -0.55 8.42 8.33 2kzcA12 LYS 5 HA 0.06 0.20 0.75 -0.75 4.32 4.58 2kzcA12 LYS 5 HB2 0.06 -0.05 0.20 -0.04 1.87 2.04 2kzcA12 LYS 5 HB3 0.04 0.05 0.01 -0.04 1.79 1.85 2kzcA12 LYS 5 HG2 0.08 0.07 0.05 -0.04 1.46 1.62 2kzcA12 LYS 5 HG3 0.04 0.03 0.03 -0.04 1.46 1.52 2kzcA12 LYS 5 HD2 0.04 0.05 0.02 -0.04 1.69 1.75 2kzcA12 LYS 5 HD3 0.04 -0.03 0.08 -0.04 1.68 1.73 2kzcA12 LYS 5 HE2 0.10 -0.00 -0.03 -0.04 2.99 3.01 2kzcA12 LYS 5 HE3 0.07 0.03 -0.01 -0.04 2.99 3.04 2kzcA12 ALA 6 H 0.04 -0.06 -0.07 -0.55 8.40 7.76 2kzcA12 ALA 6 HA -0.01 0.15 0.27 -0.75 4.34 4.01 2kzcA12 ALA 6 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 2kzcA12 GLU 7 H -0.03 -0.02 -0.58 -0.55 8.60 7.42 2kzcA12 GLU 7 HA -0.05 0.02 0.07 -0.75 4.29 3.58 2kzcA12 GLU 7 HB2 -0.14 0.03 0.03 -0.04 2.09 1.97 2kzcA12 GLU 7 HB3 -0.14 0.05 -0.21 -0.04 1.99 1.65 2kzcA12 GLU 7 HG2 -0.71 0.11 0.13 -0.04 2.34 1.83 2kzcA12 GLU 7 HG3 -0.33 0.19 0.15 -0.04 2.34 2.31 2kzcA12 ALA 8 H -0.09 0.31 -0.14 -0.55 8.40 7.93 2kzcA12 ALA 8 HA -0.06 0.06 0.26 -0.75 4.34 3.85 2kzcA12 ALA 8 HB3 -0.04 0.05 0.07 -0.04 1.41 1.45 2kzcA12 ARG 9 H -0.02 0.27 -0.22 -0.55 8.46 7.94 2kzcA12 ARG 9 HA 0.00 0.05 0.41 -0.75 4.34 4.05 2kzcA12 ARG 9 HB2 0.00 0.04 0.10 -0.04 1.90 2.00 2kzcA12 ARG 9 HB3 -0.01 0.04 0.08 -0.04 1.80 1.87 2kzcA12 ARG 9 HG2 0.00 0.04 0.04 -0.04 1.67 1.71 2kzcA12 ARG 9 HG3 -0.00 -0.08 -0.04 -0.04 1.67 1.51 2kzcA12 ARG 9 HD2 0.01 -0.07 0.07 -0.04 3.22 3.19 2kzcA12 ARG 9 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 2kzcA12 ARG 10 H -0.03 0.63 -0.21 -0.55 8.46 8.30 2kzcA12 ARG 10 HA -0.05 -0.01 0.44 -0.75 4.34 3.97 2kzcA12 ARG 10 HB2 -0.06 -0.01 0.02 -0.04 1.90 1.81 2kzcA12 ARG 10 HB3 -0.05 0.18 0.10 -0.04 1.80 1.99 2kzcA12 ARG 10 HG2 -0.21 -0.01 -0.09 -0.04 1.67 1.31 2kzcA12 ARG 10 HG3 -0.16 -0.09 -0.12 -0.04 1.67 1.26 2kzcA12 ARG 10 HD2 -0.11 0.04 -0.12 -0.04 3.22 2.98 2kzcA12 ARG 10 HD3 -0.44 -0.01 -0.08 -0.04 3.22 2.65 2kzcA12 ASN 11 H 0.00 0.52 -0.02 -0.55 8.53 8.48 2kzcA12 ASN 11 HA 0.18 -0.02 0.27 -0.75 4.76 4.44 2kzcA12 ASN 11 HB2 -0.02 0.08 0.11 -0.04 2.88 3.00 2kzcA12 ASN 11 HB3 0.01 0.05 -0.09 -0.04 2.79 2.72 2kzcA12 ASN 11 HD21 -0.10 0.01 -0.02 -0.04 7.03 6.88 2kzcA12 ASN 11 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 2kzcA12 LYS 12 H 0.01 0.67 -0.10 -0.55 8.42 8.44 2kzcA12 LYS 12 HA 0.03 0.06 0.43 -0.75 4.32 4.09 2kzcA12 LYS 12 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 2kzcA12 LYS 12 HB3 0.02 0.02 0.15 -0.04 1.79 1.94 2kzcA12 LYS 12 HG2 0.04 -0.06 -0.13 -0.04 1.46 1.26 2kzcA12 LYS 12 HG3 0.03 0.14 0.10 -0.04 1.46 1.68 2kzcA12 LYS 12 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 2kzcA12 LYS 12 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 2kzcA12 LYS 12 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.91 2kzcA12 LYS 12 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.89 2kzcA12 LEU 13 H 0.04 0.56 -0.21 -0.55 8.37 8.22 2kzcA12 LEU 13 HA 0.08 -0.03 0.40 -0.75 4.35 4.04 2kzcA12 LEU 13 HB2 0.02 0.22 0.23 -0.04 1.64 2.07 2kzcA12 LEU 13 HB3 0.04 -0.08 -0.02 -0.04 1.64 1.54 2kzcA12 LEU 13 HG 0.02 0.12 0.07 -0.04 1.64 1.80 2kzcA12 LEU 13 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 2kzcA12 LEU 13 HD23 0.04 -0.02 0.00 -0.04 0.89 0.87 2kzcA12 MET 14 H 0.13 0.47 -0.10 -0.55 8.47 8.42 2kzcA12 MET 14 HA 0.27 -0.01 0.39 -0.75 4.52 4.41 2kzcA12 MET 14 HB2 0.33 0.03 0.10 -0.04 2.15 2.58 2kzcA12 MET 14 HB3 0.24 0.13 0.14 -0.04 2.03 2.49 2kzcA12 MET 14 HG2 0.23 -0.01 -0.03 -0.04 2.63 2.78 2kzcA12 MET 14 HG3 0.29 -0.04 -0.16 -0.04 2.56 2.62 2kzcA12 MET 14 HE3 0.29 0.00 -0.00 -0.04 2.10 2.35 2kzcA12 GLY 15 H 0.15 0.59 -0.12 -0.55 8.43 8.50 2kzcA12 GLY 15 HA2 0.32 -0.05 0.21 -0.51 4.01 3.98 2kzcA12 GLY 15 HA3 0.18 0.05 0.25 -0.51 4.01 3.98 2kzcA12 LEU 16 H 0.15 0.52 -0.23 -0.55 8.37 8.26 2kzcA12 LEU 16 HA 0.08 0.00 0.46 -0.75 4.35 4.14 2kzcA12 LEU 16 HB2 0.12 0.19 0.17 -0.04 1.64 2.09 2kzcA12 LEU 16 HB3 0.09 -0.07 -0.03 -0.04 1.64 1.59 2kzcA12 LEU 16 HG 0.08 0.12 0.04 -0.04 1.64 1.83 2kzcA12 LEU 16 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.88 2kzcA12 LEU 16 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 2kzcA12 TRP 17 H 0.29 0.54 -0.04 -0.55 7.97 8.22 2kzcA12 TRP 17 HA -0.00 -0.01 0.39 -0.75 4.62 4.24 2kzcA12 TRP 17 HB2 0.02 0.00 0.11 -0.04 3.23 3.32 2kzcA12 TRP 17 HB3 0.03 0.14 0.18 -0.04 3.23 3.54 2kzcA12 TRP 17 HD1 0.00 -0.01 0.01 -0.04 7.22 7.19 2kzcA12 TRP 17 HE1 -0.00 0.00 -0.04 -0.04 10.20 10.12 2kzcA12 TRP 17 HE3 0.04 0.07 -0.08 -0.04 7.59 7.57 2kzcA12 TRP 17 HZ2 -0.00 -0.00 -0.09 -0.04 7.44 7.31 2kzcA12 TRP 17 HZ3 0.02 -0.03 -0.08 -0.04 7.13 6.99 2kzcA12 TRP 17 HH2 0.00 -0.06 -0.19 -0.04 7.19 6.90 2kzcA12 VAL 18 H 0.15 0.63 -0.15 -0.55 8.24 8.32 2kzcA12 VAL 18 HA -0.71 0.00 0.35 -0.75 4.13 3.02 2kzcA12 VAL 18 HB 0.03 0.11 0.08 -0.04 2.12 2.29 2kzcA12 VAL 18 HG13 -0.18 -0.01 -0.10 -0.04 0.97 0.64 2kzcA12 VAL 18 HG23 0.27 0.02 -0.07 -0.04 0.95 1.13 2kzcA12 ALA 19 H -0.20 0.63 -0.10 -0.55 8.40 8.18 2kzcA12 ALA 19 HA -0.46 -0.03 0.43 -0.75 4.34 3.53 2kzcA12 ALA 19 HB3 -0.12 0.01 0.12 -0.04 1.41 1.38 2kzcA12 GLU 20 H -0.19 0.61 -0.17 -0.55 8.60 8.30 2kzcA12 GLU 20 HA -0.12 0.05 0.45 -0.75 4.29 3.91 2kzcA12 GLU 20 HB2 -0.06 -0.06 0.09 -0.04 2.09 2.02 2kzcA12 GLU 20 HB3 -0.16 0.15 0.21 -0.04 1.99 2.14 2kzcA12 GLU 20 HG2 -0.11 0.03 -0.14 -0.04 2.34 2.08 2kzcA12 GLU 20 HG3 -0.05 -0.03 0.02 -0.04 2.34 2.23 2kzcA12 VAL 21 H -0.52 0.54 -0.09 -0.55 8.24 7.62 2kzcA12 VAL 21 HA -0.27 0.01 0.49 -0.75 4.13 3.61 2kzcA12 VAL 21 HB -0.78 0.11 0.16 -0.04 2.12 1.57 2kzcA12 VAL 21 HG13 -0.34 -0.02 -0.10 -0.04 0.97 0.46 2kzcA12 VAL 21 HG23 -1.04 -0.01 -0.00 -0.04 0.95 -0.15 2kzcA12 LEU 22 H -0.32 0.47 -0.13 -0.55 8.37 7.84 2kzcA12 LEU 22 HA -0.17 0.08 0.66 -0.75 4.35 4.17 2kzcA12 LEU 22 HB2 -0.31 0.02 0.15 -0.04 1.64 1.45 2kzcA12 LEU 22 HB3 -0.18 -0.07 0.01 -0.04 1.64 1.35 2kzcA12 LEU 22 HG -0.16 0.03 0.06 -0.04 1.64 1.53 2kzcA12 LEU 22 HD13 -0.26 -0.01 -0.14 -0.04 0.93 0.49 2kzcA12 LEU 22 HD23 -0.24 -0.01 -0.07 -0.04 0.89 0.53 2kzcA12 GLY 23 H -0.16 0.31 -0.27 -0.55 8.43 7.76 2kzcA12 GLY 23 HA2 -0.08 0.05 0.33 -0.51 4.01 3.80 2kzcA12 GLY 23 HA3 -0.08 0.07 0.72 -0.51 4.01 4.21 2kzcA12 LYS 24 H -0.14 0.52 0.10 -0.55 8.42 8.35 2kzcA12 LYS 24 HA -0.06 0.05 0.67 -0.75 4.32 4.23 2kzcA12 LYS 24 HB2 -0.13 0.04 -0.06 -0.04 1.87 1.68 2kzcA12 LYS 24 HB3 -0.06 -0.19 -0.10 -0.04 1.79 1.40 2kzcA12 LYS 24 HG2 -0.07 -0.01 -0.02 -0.04 1.46 1.32 2kzcA12 LYS 24 HG3 -0.17 0.09 -0.03 -0.04 1.46 1.31 2kzcA12 LYS 24 HD2 -0.35 -0.01 -0.02 -0.04 1.69 1.27 2kzcA12 LYS 24 HD3 -0.04 -0.06 -0.34 -0.04 1.68 1.19 2kzcA12 LYS 24 HE2 0.12 -0.03 -0.03 -0.04 2.99 3.01 2kzcA12 LYS 24 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 2kzcA12 SER 25 H -0.03 0.18 0.18 -0.55 8.46 8.25 2kzcA12 SER 25 HA -0.02 0.17 0.43 -0.75 4.49 4.32 2kzcA12 SER 25 HB2 -0.01 -0.07 0.09 -0.04 3.95 3.92 2kzcA12 SER 25 HB3 -0.02 0.19 -0.01 -0.04 3.93 4.05 2kzcA12 GLY 26 H -0.00 0.22 0.12 -0.55 8.43 8.21 2kzcA12 GLY 26 HA2 0.00 0.12 0.33 -0.51 4.01 3.96 2kzcA12 GLY 26 HA3 0.00 0.02 0.39 -0.51 4.01 3.91 2kzcA12 ASP 27 H 0.01 0.18 0.23 -0.55 8.40 8.28 2kzcA12 ASP 27 HA 0.02 0.10 0.42 -0.75 4.63 4.41 2kzcA12 ASP 27 HB2 0.01 0.03 0.16 -0.04 2.71 2.87 2kzcA12 ASP 27 HB3 0.01 0.04 0.04 -0.04 2.70 2.75 2kzcA12 GLU 28 H 0.01 0.32 -0.01 -0.55 8.60 8.37 2kzcA12 GLU 28 HA 0.03 0.07 0.45 -0.75 4.29 4.09 2kzcA12 GLU 28 HB2 -0.00 0.15 0.24 -0.04 2.09 2.43 2kzcA12 GLU 28 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 2kzcA12 GLU 28 HG2 0.02 -0.01 0.08 -0.04 2.34 2.38 2kzcA12 GLU 28 HG3 0.00 0.00 0.08 -0.04 2.34 2.38 2kzcA12 ALA 29 H 0.01 0.33 -0.44 -0.55 8.40 7.75 2kzcA12 ALA 29 HA 0.03 0.06 0.29 -0.75 4.34 3.97 2kzcA12 ALA 29 HB3 -0.00 0.06 -0.15 -0.04 1.41 1.27 2kzcA12 ASN 30 H 0.04 0.15 -0.58 -0.55 8.53 7.59 2kzcA12 ASN 30 HA 0.04 0.09 0.34 -0.75 4.76 4.48 2kzcA12 ASN 30 HB2 0.03 0.02 0.10 -0.04 2.88 2.99 2kzcA12 ASN 30 HB3 0.03 0.01 -0.05 -0.04 2.79 2.74 2kzcA12 ASN 30 HD21 0.02 -0.09 -0.14 -0.04 7.03 6.77 2kzcA12 ASN 30 HD22 0.02 -0.03 -0.18 -0.04 7.74 7.50 2kzcA12 ALA 31 H 0.05 0.66 -0.02 -0.55 8.40 8.54 2kzcA12 ALA 31 HA 0.02 0.06 0.47 -0.75 4.34 4.13 2kzcA12 ALA 31 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 2kzcA12 TYR 32 H 0.15 0.60 -0.13 -0.55 8.29 8.35 2kzcA12 TYR 32 HA -0.01 -0.00 0.47 -0.75 4.56 4.26 2kzcA12 TYR 32 HB2 -0.02 0.06 0.11 -0.04 3.06 3.17 2kzcA12 TYR 32 HB3 -0.02 0.10 0.11 -0.04 2.98 3.13 2kzcA12 TYR 32 HD2 -0.02 0.07 -0.11 -0.04 7.15 7.05 2kzcA12 TYR 32 HE2 -0.02 0.00 -0.01 -0.04 6.85 6.78 2kzcA12 ALA 33 H 0.14 0.51 -0.33 -0.55 8.40 8.18 2kzcA12 ALA 33 HA 0.07 -0.05 0.45 -0.75 4.34 4.05 2kzcA12 ALA 33 HB3 0.08 0.04 0.08 -0.04 1.41 1.57 2kzcA12 ALA 34 H -0.04 0.20 -1.01 -0.55 8.40 7.00 2kzcA12 ALA 34 HA -0.03 0.12 0.63 -0.75 4.34 4.31 2kzcA12 ALA 34 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 2kzcA12 GLU 35 H -0.14 0.43 0.17 -0.55 8.60 8.51 2kzcA12 GLU 35 HA -0.12 0.03 0.42 -0.75 4.29 3.87 2kzcA12 GLU 35 HB2 -0.56 0.14 0.30 -0.04 2.09 1.92 2kzcA12 GLU 35 HB3 -0.30 -0.02 0.07 -0.04 1.99 1.70 2kzcA12 GLU 35 HG2 -0.11 -0.02 0.05 -0.04 2.34 2.22 2kzcA12 GLU 35 HG3 -0.11 0.10 0.09 -0.04 2.34 2.38 2kzcA12 VAL 36 H -0.29 0.57 -0.03 -0.55 8.24 7.93 2kzcA12 VAL 36 HA -0.16 0.03 0.23 -0.75 4.13 3.48 2kzcA12 VAL 36 HB -0.06 0.06 0.02 -0.04 2.12 2.10 2kzcA12 VAL 36 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.88 2kzcA12 VAL 36 HG23 -0.21 0.02 -0.00 -0.04 0.95 0.72 2kzcA12 VAL 37 H -0.12 0.31 -0.90 -0.55 8.24 6.99 2kzcA12 VAL 37 HA -0.18 0.04 0.48 -0.75 4.13 3.72 2kzcA12 VAL 37 HB -0.06 0.16 -0.02 -0.04 2.12 2.15 2kzcA12 VAL 37 HG13 -0.05 -0.02 0.04 -0.04 0.97 0.90 2kzcA12 VAL 37 HG23 -0.03 -0.03 -0.19 -0.04 0.95 0.66 2kzcA12 LYS 38 H -0.15 0.37 -0.23 -0.55 8.42 7.86 2kzcA12 LYS 38 HA -0.15 0.12 0.76 -0.75 4.32 4.30 2kzcA12 LYS 38 HB2 0.07 0.00 0.05 -0.04 1.87 1.95 2kzcA12 LYS 38 HB3 -0.04 0.14 0.15 -0.04 1.79 2.00 2kzcA12 LYS 38 HG2 0.03 -0.00 -0.17 -0.04 1.46 1.27 2kzcA12 LYS 38 HG3 0.19 -0.04 0.08 -0.04 1.46 1.65 2kzcA12 LYS 38 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.67 2kzcA12 LYS 38 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 2kzcA12 LYS 38 HE2 -0.03 0.04 0.01 -0.04 2.99 2.97 2kzcA12 LYS 38 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2kzcA12 ALA 39 H -0.19 0.30 -0.18 -0.55 8.40 7.78 2kzcA12 ALA 39 HA -0.06 0.13 0.89 -0.75 4.34 4.55 2kzcA12 ALA 39 HB3 -0.08 0.00 0.06 -0.04 1.41 1.35 2kzcA12 ASP 40 H -0.51 0.16 -0.44 -0.55 8.40 7.06 2kzcA12 ASP 40 HA -0.10 0.12 0.74 -0.75 4.63 4.64 2kzcA12 ASP 40 HB2 -0.07 0.02 0.22 -0.04 2.71 2.84 2kzcA12 ASP 40 HB3 -0.24 0.09 -0.02 -0.04 2.70 2.50 2kzcA12 PHE 41 H -0.22 0.07 -0.06 -0.55 8.34 7.58 2kzcA12 PHE 41 HA -0.01 0.15 0.57 -0.75 4.62 4.57 2kzcA12 PHE 41 HB2 -0.01 0.02 0.16 -0.04 3.15 3.28 2kzcA12 PHE 41 HB3 -0.02 0.05 -0.07 -0.04 3.06 2.98 2kzcA12 PHE 41 HD2 -0.03 0.01 -0.15 -0.04 7.28 7.07 2kzcA12 PHE 41 HE2 -0.03 0.06 0.07 -0.04 7.38 7.44 2kzcA12 PHE 41 HZ -0.02 0.01 0.11 -0.04 7.32 7.38 2kzcA12 GLU 42 H 0.10 0.07 -0.15 -0.55 8.60 8.07 2kzcA12 GLU 42 HA 0.12 0.23 0.73 -0.75 4.29 4.61 2kzcA12 GLU 42 HB2 0.04 -0.12 0.16 -0.04 2.09 2.13 2kzcA12 GLU 42 HB3 0.05 0.05 0.12 -0.04 1.99 2.16 2kzcA12 GLU 42 HG2 0.16 0.09 0.08 -0.04 2.34 2.63 2kzcA12 GLU 42 HG3 0.04 -0.02 0.08 -0.04 2.34 2.40 2kzcA12 GLU 43 H 0.03 0.10 0.08 -0.55 8.60 8.27 2kzcA12 GLU 43 HA 0.03 0.27 0.49 -0.75 4.29 4.32 2kzcA12 GLU 43 HB2 0.02 -0.07 0.00 -0.04 2.09 2.00 2kzcA12 GLU 43 HB3 0.02 0.06 0.11 -0.04 1.99 2.14 2kzcA12 GLU 43 HG2 0.02 -0.12 0.01 -0.04 2.34 2.21 2kzcA12 GLU 43 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 2kzcA12 ALA 44 H 0.03 0.15 -0.13 -0.55 8.40 7.90 2kzcA12 ALA 44 HA 0.01 0.14 0.25 -0.75 4.34 3.98 2kzcA12 ALA 44 HB3 0.01 -0.02 0.02 -0.04 1.41 1.37 2kzcA12 GLY 45 H -0.04 0.15 0.08 -0.55 8.43 8.07 2kzcA12 GLY 45 HA2 -0.02 0.42 0.46 -0.51 4.01 4.36 2kzcA12 GLY 45 HA3 -0.13 0.02 0.37 -0.51 4.01 3.76 2kzcA12 HIS 46 H -0.12 0.13 -0.01 -0.55 8.41 7.86 2kzcA12 HIS 46 HA -0.01 0.17 0.81 -0.75 4.63 4.84 2kzcA12 HIS 46 HB2 0.22 0.02 0.14 -0.04 3.26 3.60 2kzcA12 HIS 46 HB3 0.19 0.11 -0.06 -0.04 3.20 3.40 2kzcA12 HIS 46 HD2 0.09 0.04 -0.02 -0.04 6.97 7.03 2kzcA12 HIS 46 HE1 0.04 0.02 0.01 -0.04 7.75 7.78 2kzcA12 GLU 47 H 0.05 0.03 -0.24 -0.55 8.60 7.89 2kzcA12 GLU 47 HA 0.06 0.26 0.85 -0.75 4.29 4.70 2kzcA12 GLU 47 HB2 0.08 -0.02 -0.19 -0.04 2.09 1.92 2kzcA12 GLU 47 HB3 0.03 -0.02 -0.00 -0.04 1.99 1.96 2kzcA12 GLU 47 HG2 0.03 0.03 -0.07 -0.04 2.34 2.28 2kzcA12 GLU 47 HG3 0.04 0.03 0.06 -0.04 2.34 2.44 2kzcA12 ASP 48 H 0.01 0.09 -0.03 -0.55 8.40 7.93 2kzcA12 ASP 48 HA -0.01 0.12 0.53 -0.75 4.63 4.52 2kzcA12 ASP 48 HB2 0.00 0.01 0.04 -0.04 2.71 2.72 2kzcA12 ASP 48 HB3 -0.01 0.09 0.02 -0.04 2.70 2.76 2kzcA12 VAL 49 H -0.04 0.02 -0.15 -0.55 8.24 7.52 2kzcA12 VAL 49 HA -0.10 0.19 0.33 -0.75 4.13 3.80 2kzcA12 VAL 49 HB -0.16 -0.15 -0.05 -0.04 2.12 1.72 2kzcA12 VAL 49 HG13 -0.44 0.02 -0.10 -0.04 0.97 0.40 2kzcA12 VAL 49 HG23 -0.05 0.05 0.23 -0.04 0.95 1.13 2kzcA12 MET 50 H -0.08 0.14 -0.74 -0.55 8.47 7.25 2kzcA12 MET 50 HA -0.11 0.08 0.44 -0.75 4.52 4.17 2kzcA12 MET 50 HB2 -0.03 0.12 0.10 -0.04 2.15 2.30 2kzcA12 MET 50 HB3 -0.04 -0.02 0.00 -0.04 2.03 1.93 2kzcA12 MET 50 HG2 -0.10 -0.05 -0.15 -0.04 2.63 2.30 2kzcA12 MET 50 HG3 -0.03 0.03 0.02 -0.04 2.56 2.54 2kzcA12 MET 50 HE3 -0.47 0.01 -0.14 -0.04 2.10 1.46 2kzcA12 ARG 51 H -0.02 0.28 -0.00 -0.55 8.46 8.16 2kzcA12 ARG 51 HA -0.01 0.01 0.38 -0.75 4.34 3.97 2kzcA12 ARG 51 HB2 -0.01 0.03 0.19 -0.04 1.90 2.07 2kzcA12 ARG 51 HB3 -0.00 0.02 0.05 -0.04 1.80 1.82 2kzcA12 ARG 51 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.64 2kzcA12 ARG 51 HG3 -0.00 0.03 0.06 -0.04 1.67 1.72 2kzcA12 ARG 51 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 2kzcA12 ARG 51 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 2kzcA12 LYS 52 H -0.03 0.71 -0.17 -0.55 8.42 8.38 2kzcA12 LYS 52 HA -0.01 0.01 0.36 -0.75 4.32 3.92 2kzcA12 LYS 52 HB2 -0.04 -0.04 -0.04 -0.04 1.87 1.72 2kzcA12 LYS 52 HB3 -0.05 0.12 0.03 -0.04 1.79 1.84 2kzcA12 LYS 52 HG2 -0.04 -0.03 0.01 -0.04 1.46 1.36 2kzcA12 LYS 52 HG3 -0.06 -0.02 -0.04 -0.04 1.46 1.29 2kzcA12 LYS 52 HD2 -0.10 -0.00 -0.12 -0.04 1.69 1.42 2kzcA12 LYS 52 HD3 -0.04 0.07 -0.42 -0.04 1.68 1.26 2kzcA12 LYS 52 HE2 -0.17 -0.02 -0.14 -0.04 2.99 2.62 2kzcA12 LYS 52 HE3 -0.23 -0.01 -0.11 -0.04 2.99 2.60 2kzcA12 VAL 53 H -0.02 0.46 -0.23 -0.55 8.24 7.89 2kzcA12 VAL 53 HA 0.08 0.09 0.67 -0.75 4.13 4.21 2kzcA12 VAL 53 HB 0.01 0.10 0.10 -0.04 2.12 2.29 2kzcA12 VAL 53 HG13 0.02 0.01 0.02 -0.04 0.97 0.98 2kzcA12 VAL 53 HG23 0.13 -0.02 -0.01 -0.04 0.95 1.01 2kzcA12 LEU 54 H 0.01 0.69 0.07 -0.55 8.37 8.59 2kzcA12 LEU 54 HA 0.02 0.01 0.34 -0.75 4.35 3.97 2kzcA12 LEU 54 HB2 0.00 0.07 0.08 -0.04 1.64 1.76 2kzcA12 LEU 54 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.56 2kzcA12 LEU 54 HG 0.01 -0.05 -0.02 -0.04 1.64 1.54 2kzcA12 LEU 54 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.88 2kzcA12 LEU 54 HD23 0.01 -0.04 -0.03 -0.04 0.89 0.79 2kzcA12 GLY 55 H 0.01 0.59 -0.13 -0.55 8.43 8.35 2kzcA12 GLY 55 HA2 0.00 0.03 0.48 -0.51 4.01 4.02 2kzcA12 GLY 55 HA3 0.01 0.07 0.28 -0.51 4.01 3.86 2kzcA12 ASP 56 H 0.03 0.26 -0.30 -0.55 8.40 7.84 2kzcA12 ASP 56 HA 0.03 0.02 0.28 -0.75 4.63 4.20 2kzcA12 ASP 56 HB2 0.10 0.11 0.23 -0.04 2.71 3.10 2kzcA12 ASP 56 HB3 0.09 -0.03 -0.02 -0.04 2.70 2.70 2kzcA12 LEU 57 H 0.00 0.49 -0.21 -0.55 8.37 8.10 2kzcA12 LEU 57 HA -0.08 0.10 0.44 -0.75 4.35 4.05 2kzcA12 LEU 57 HB2 -0.01 0.15 0.10 -0.04 1.64 1.84 2kzcA12 LEU 57 HB3 -0.03 -0.29 0.07 -0.04 1.64 1.35 2kzcA12 LEU 57 HG -0.05 0.10 0.01 -0.04 1.64 1.65 2kzcA12 LEU 57 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.82 2kzcA12 LEU 57 HD23 -0.20 0.01 -0.04 -0.04 0.89 0.62 2kzcA12 ASP 58 H -0.01 0.45 -0.48 -0.55 8.40 7.81 2kzcA12 ASP 58 HA -0.01 0.08 0.33 -0.75 4.63 4.28 2kzcA12 ASP 58 HB2 -0.02 0.09 -0.18 -0.04 2.71 2.56 2kzcA12 ASP 58 HB3 -0.03 0.10 0.07 -0.04 2.70 2.81 2kzcA12 GLY 59 H -0.01 -0.01 -0.75 -0.55 8.43 7.11 2kzcA12 GLY 59 HA2 0.00 -0.05 0.27 -0.51 4.01 3.72 2kzcA12 GLY 59 HA3 -0.01 0.16 0.67 -0.51 4.01 4.33 2kzcA12 LYS 60 H -0.03 0.48 0.00 -0.55 8.42 8.32 2kzcA12 LYS 60 HA -0.03 0.05 0.38 -0.75 4.32 3.97 2kzcA12 LYS 60 HB2 -0.08 -0.02 0.21 -0.04 1.87 1.95 2kzcA12 LYS 60 HB3 -0.10 -0.02 -0.07 -0.04 1.79 1.57 2kzcA12 LYS 60 HG2 -0.06 -0.06 0.09 -0.04 1.46 1.40 2kzcA12 LYS 60 HG3 -0.06 0.08 0.12 -0.04 1.46 1.55 2kzcA12 LYS 60 HD2 -0.12 -0.04 0.05 -0.04 1.69 1.54 2kzcA12 LYS 60 HD3 -0.14 0.11 -0.05 -0.04 1.68 1.57 2kzcA12 LYS 60 HE2 -0.11 0.13 0.17 -0.04 2.99 3.14 2kzcA12 LYS 60 HE3 -0.07 -0.08 0.07 -0.04 2.99 2.87 2kzcA12 ARG 61 H 0.00 0.14 -0.26 -0.55 8.46 7.78 2kzcA12 ARG 61 HA 0.04 0.18 0.55 -0.75 4.34 4.35 2kzcA12 ARG 61 HB2 0.08 -0.07 -0.08 -0.04 1.90 1.78 2kzcA12 ARG 61 HB3 0.16 -0.03 -0.02 -0.04 1.80 1.87 2kzcA12 ARG 61 HG2 -0.06 0.06 -0.39 -0.04 1.67 1.24 2kzcA12 ARG 61 HG3 0.04 -0.05 -0.08 -0.04 1.67 1.54 2kzcA12 ARG 61 HD2 0.11 -0.10 0.07 -0.04 3.22 3.26 2kzcA12 ARG 61 HD3 0.03 0.19 0.23 -0.04 3.22 3.63 2kzcA12 PRO 62 HA 0.03 0.12 0.34 -0.51 4.44 4.43 2kzcA12 PRO 62 HB2 0.03 -0.17 -0.04 -0.04 2.28 2.06 2kzcA12 PRO 62 HB3 0.03 0.13 0.10 -0.04 2.02 2.23 2kzcA12 PRO 62 HG2 0.06 -0.09 0.09 -0.04 2.03 2.04 2kzcA12 PRO 62 HG3 0.04 0.13 0.07 -0.04 2.03 2.23 2kzcA12 PRO 62 HD2 0.08 0.13 0.20 -0.04 3.68 4.05 2kzcA12 PRO 62 HD3 0.04 0.25 0.14 -0.04 3.65 4.04 2kzcA12 GLU 63 H 0.03 0.22 0.18 -0.55 8.60 8.48 2kzcA12 GLU 63 HA 0.05 0.12 0.35 -0.75 4.29 4.05 2kzcA12 GLU 63 HB2 0.02 0.09 0.15 -0.04 2.09 2.31 2kzcA12 GLU 63 HB3 0.02 -0.02 0.14 -0.04 1.99 2.08 2kzcA12 GLU 63 HG2 0.02 -0.06 -0.12 -0.04 2.34 2.14 2kzcA12 GLU 63 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 2kzcA12 ALA 64 H 0.03 0.12 -0.18 -0.55 8.40 7.82 2kzcA12 ALA 64 HA 0.01 0.04 0.25 -0.75 4.34 3.88 2kzcA12 ALA 64 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 2kzcA12 GLU 65 H 0.05 0.25 -0.33 -0.55 8.60 8.02 2kzcA12 GLU 65 HA -0.01 0.05 0.54 -0.75 4.29 4.11 2kzcA12 GLU 65 HB2 0.08 -0.04 0.09 -0.04 2.09 2.18 2kzcA12 GLU 65 HB3 0.16 0.16 0.05 -0.04 1.99 2.31 2kzcA12 GLU 65 HG2 0.15 0.00 -0.18 -0.04 2.34 2.27 2kzcA12 GLU 65 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 2kzcA12 VAL 66 H 0.11 0.39 -0.18 -0.55 8.24 8.01 2kzcA12 VAL 66 HA 0.12 0.03 0.25 -0.75 4.13 3.78 2kzcA12 VAL 66 HB 0.10 0.06 0.09 -0.04 2.12 2.32 2kzcA12 VAL 66 HG13 0.21 -0.01 -0.06 -0.04 0.97 1.07 2kzcA12 VAL 66 HG23 0.25 0.06 -0.14 -0.04 0.95 1.08 2kzcA12 ARG 67 H 0.03 0.59 -0.07 -0.55 8.46 8.45 2kzcA12 ARG 67 HA 0.04 0.02 0.49 -0.75 4.34 4.13 2kzcA12 ARG 67 HB2 -0.00 0.05 0.13 -0.04 1.90 2.04 2kzcA12 ARG 67 HB3 0.00 -0.02 -0.00 -0.04 1.80 1.74 2kzcA12 ARG 67 HG2 0.01 0.11 -0.16 -0.04 1.67 1.59 2kzcA12 ARG 67 HG3 0.00 -0.02 -0.04 -0.04 1.67 1.58 2kzcA12 ARG 67 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 2kzcA12 ARG 67 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 2kzcA12 ALA 68 H -0.03 0.50 -0.07 -0.55 8.40 8.25 2kzcA12 ALA 68 HA -0.06 -0.03 0.25 -0.75 4.34 3.75 2kzcA12 ALA 68 HB3 -0.07 0.02 0.11 -0.04 1.41 1.43 2kzcA12 LYS 69 H -0.20 0.67 -0.16 -0.55 8.42 8.18 2kzcA12 LYS 69 HA -0.34 0.01 0.34 -0.75 4.32 3.57 2kzcA12 LYS 69 HB2 -0.90 0.08 0.04 -0.04 1.87 1.05 2kzcA12 LYS 69 HB3 -0.51 0.05 0.06 -0.04 1.79 1.35 2kzcA12 LYS 69 HG2 -1.61 -0.01 -0.07 -0.04 1.46 -0.27 2kzcA12 LYS 69 HG3 -0.54 -0.03 -0.13 -0.04 1.46 0.73 2kzcA12 LYS 69 HD2 -0.70 -0.02 -0.01 -0.04 1.69 0.93 2kzcA12 LYS 69 HD3 -2.01 0.01 -0.04 -0.04 1.68 -0.40 2kzcA12 LYS 69 HE2 -0.68 0.01 -0.03 -0.04 2.99 2.25 2kzcA12 LYS 69 HE3 -0.74 -0.00 -0.04 -0.04 2.99 2.17 2kzcA12 TYR 70 H 0.01 0.49 -0.18 -0.55 8.29 8.05 2kzcA12 TYR 70 HA -0.08 0.01 0.38 -0.75 4.56 4.12 2kzcA12 TYR 70 HB2 -0.02 0.06 0.14 -0.04 3.06 3.20 2kzcA12 TYR 70 HB3 -0.07 0.07 0.23 -0.04 2.98 3.18 2kzcA12 TYR 70 HD2 -0.05 0.01 -0.02 -0.04 7.15 7.04 2kzcA12 TYR 70 HE2 -0.06 -0.00 -0.05 -0.04 6.85 6.70 2kzcA12 GLU 71 H -0.00 0.78 0.10 -0.55 8.60 8.93 2kzcA12 GLU 71 HA -0.23 0.00 0.34 -0.75 4.29 3.64 2kzcA12 GLU 71 HB2 -0.06 0.05 -0.00 -0.04 2.09 2.03 2kzcA12 GLU 71 HB3 -0.08 -0.04 0.09 -0.04 1.99 1.92 2kzcA12 GLU 71 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 2kzcA12 GLU 71 HG3 0.02 0.11 0.05 -0.04 2.34 2.48 2kzcA12 GLY 72 H -0.12 0.53 -0.43 -0.55 8.43 7.86 2kzcA12 GLY 72 HA2 -0.09 0.01 0.66 -0.51 4.01 4.07 2kzcA12 GLY 72 HA3 -0.11 0.12 0.33 -0.51 4.01 3.84 2kzcA12 LEU 73 H -0.19 0.56 -0.27 -0.55 8.37 7.92 2kzcA12 LEU 73 HA -0.11 0.06 0.50 -0.75 4.35 4.04 2kzcA12 LEU 73 HB2 -0.19 0.28 0.27 -0.04 1.64 1.96 2kzcA12 LEU 73 HB3 -0.20 -0.06 0.03 -0.04 1.64 1.37 2kzcA12 LEU 73 HG -0.06 -0.11 0.11 -0.04 1.64 1.53 2kzcA12 LEU 73 HD13 -0.09 0.02 -0.00 -0.04 0.93 0.82 2kzcA12 LEU 73 HD23 -0.00 0.03 -0.05 -0.04 0.89 0.82 2kzcA12 MET 74 H -0.14 0.30 -0.25 -0.55 8.47 7.84 2kzcA12 MET 74 HA -0.09 0.04 0.28 -0.75 4.52 3.99 2kzcA12 MET 74 HB2 -0.11 0.08 0.10 -0.04 2.15 2.17 2kzcA12 MET 74 HB3 -0.07 0.04 0.08 -0.04 2.03 2.04 2kzcA12 MET 74 HG2 -0.04 -0.01 -0.14 -0.04 2.63 2.41 2kzcA12 MET 74 HG3 -0.05 -0.05 0.04 -0.04 2.56 2.45 2kzcA12 MET 74 HE3 -0.02 0.01 0.01 -0.04 2.10 2.05 2kzcA12 ALA 75 H -0.06 0.23 -0.21 -0.55 8.40 7.81 2kzcA12 ALA 75 HA -0.03 0.06 0.43 -0.75 4.34 4.05 2kzcA12 ALA 75 HB3 -0.04 0.04 0.05 -0.04 1.41 1.42 2kzcA12 VAL 76 H -0.06 0.18 -0.33 -0.55 8.24 7.48 2kzcA12 VAL 76 HA -0.03 0.05 0.46 -0.75 4.13 3.86 2kzcA12 VAL 76 HB -0.05 0.10 0.20 -0.04 2.12 2.32 2kzcA12 VAL 76 HG13 -0.03 -0.00 -0.03 -0.04 0.97 0.87 2kzcA12 VAL 76 HG23 -0.06 0.05 0.08 -0.04 0.95 0.97 2kzcA12 ALA 77 H -0.05 0.80 0.00 -0.55 8.40 8.61 2kzcA12 ALA 77 HA -0.02 0.05 0.17 -0.75 4.34 3.78 2kzcA12 ALA 77 HB3 -0.04 0.02 0.01 -0.04 1.41 1.37 2kzcA12 LYS 78 H -0.03 0.48 -0.21 -0.55 8.42 8.11 2kzcA12 LYS 78 HA -0.00 -0.02 0.46 -0.75 4.32 4.00 2kzcA12 LYS 78 HB2 -0.02 0.11 0.13 -0.04 1.87 2.05 2kzcA12 LYS 78 HB3 -0.01 -0.02 -0.03 -0.04 1.79 1.69 2kzcA12 LYS 78 HG2 -0.00 -0.11 0.03 -0.04 1.46 1.34 2kzcA12 LYS 78 HG3 -0.02 0.11 0.08 -0.04 1.46 1.59 2kzcA12 LYS 78 HD2 -0.00 -0.09 0.00 -0.04 1.69 1.56 2kzcA12 LYS 78 HD3 -0.01 0.05 -0.03 -0.04 1.68 1.64 2kzcA12 LYS 78 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.98 2kzcA12 LYS 78 HE3 0.00 -0.07 0.01 -0.04 2.99 2.89 2kzcA12 ALA 79 H -0.02 0.50 -0.20 -0.55 8.40 8.14 2kzcA12 ALA 79 HA -0.01 -0.00 0.47 -0.75 4.34 4.05 2kzcA12 ALA 79 HB3 -0.01 0.02 0.16 -0.04 1.41 1.54 2kzcA12 GLN 80 H -0.01 0.72 -0.05 -0.55 8.47 8.59 2kzcA12 GLN 80 HA 0.00 0.00 0.30 -0.75 4.36 3.91 2kzcA12 GLN 80 HB2 -0.00 0.11 0.10 -0.04 2.15 2.31 2kzcA12 GLN 80 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.94 2kzcA12 GLN 80 HG2 0.00 -0.05 0.01 -0.04 2.40 2.33 2kzcA12 GLN 80 HG3 -0.00 0.13 -0.03 -0.04 2.39 2.44 2kzcA12 GLN 80 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 2kzcA12 GLN 80 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.64 2kzcA12 LEU 81 H 0.00 0.54 -0.15 -0.55 8.37 8.21 2kzcA12 LEU 81 HA 0.01 0.02 0.36 -0.75 4.35 3.99 2kzcA12 LEU 81 HB2 0.01 -0.02 0.06 -0.04 1.64 1.64 2kzcA12 LEU 81 HB3 0.00 0.18 0.13 -0.04 1.64 1.91 2kzcA12 LEU 81 HG 0.01 0.15 0.00 -0.04 1.64 1.76 2kzcA12 LEU 81 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.70 2kzcA12 LEU 81 HD23 0.01 -0.01 -0.26 -0.04 0.89 0.58 2kzcA12 MET 82 H 0.00 0.50 -0.21 -0.55 8.47 8.22 2kzcA12 MET 82 HA 0.01 0.02 0.57 -0.75 4.52 4.36 2kzcA12 MET 82 HB2 0.00 0.15 0.16 -0.04 2.15 2.42 2kzcA12 MET 82 HB3 0.00 -0.06 0.05 -0.04 2.03 1.99 2kzcA12 MET 82 HG2 0.01 -0.05 0.01 -0.04 2.63 2.56 2kzcA12 MET 82 HG3 0.00 0.10 0.06 -0.04 2.56 2.69 2kzcA12 MET 82 HE3 -0.00 -0.00 -0.12 -0.04 2.10 1.94 2kzcA12 ASP 83 H 0.00 0.51 -0.10 -0.55 8.40 8.26 2kzcA12 ASP 83 HA 0.00 -0.00 0.52 -0.75 4.63 4.40 2kzcA12 ASP 83 HB2 0.00 0.12 0.10 -0.04 2.71 2.89 2kzcA12 ASP 83 HB3 0.00 0.05 0.08 -0.04 2.70 2.79 2kzcA12 GLU 84 H 0.01 0.65 -0.08 -0.55 8.60 8.63 2kzcA12 GLU 84 HA 0.01 0.01 0.27 -0.75 4.29 3.83 2kzcA12 GLU 84 HB2 0.01 0.08 0.02 -0.04 2.09 2.16 2kzcA12 GLU 84 HB3 0.01 -0.06 0.07 -0.04 1.99 1.97 2kzcA12 GLU 84 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 2kzcA12 GLU 84 HG3 0.01 -0.04 -0.14 -0.04 2.34 2.12 2kzcA12 LEU 85 H 0.01 0.20 -0.83 -0.55 8.37 7.20 2kzcA12 LEU 85 HA 0.01 0.13 0.66 -0.75 4.35 4.39 2kzcA12 LEU 85 HB2 0.01 0.12 0.12 -0.04 1.64 1.84 2kzcA12 LEU 85 HB3 0.01 -0.06 0.08 -0.04 1.64 1.63 2kzcA12 LEU 85 HG 0.01 0.03 -0.03 -0.04 1.64 1.62 2kzcA12 LEU 85 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 2kzcA12 LEU 85 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89