============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 51 0.900 10.310 -27.564 -1.778 -99.200 -91.000 PHE 52 1.000 12.122 -25.908 -8.307 -99.200 -91.000 HIS 93 0.900 14.539 1.404 7.455 -99.200 -91.000 HIS 94 0.900 18.183 0.367 -0.058 -99.200 -91.000 HIS 95 0.900 22.410 2.568 6.715 -99.200 -91.000 HIS 96 0.900 28.318 3.177 0.068 -99.200 -91.000 HIS 97 0.900 29.798 9.255 5.289 -99.200 -91.000 HIS 98 0.900 30.061 11.603 -1.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kcpA12 GLY 1 HA2 0.00 -0.05 0.20 -0.51 4.01 3.65 2kcpA12 GLY 1 HA3 0.00 -0.03 0.21 -0.51 4.01 3.68 2kcpA12 ASP 2 H 0.00 0.06 0.08 -0.55 8.40 7.99 2kcpA12 ASP 2 HA 0.00 0.15 0.60 -0.75 4.63 4.63 2kcpA12 ASP 2 HB2 0.00 -0.07 0.08 -0.04 2.71 2.68 2kcpA12 ASP 2 HB3 0.00 0.04 0.06 -0.04 2.70 2.76 2kcpA12 ARG 3 H 0.00 0.15 0.06 -0.55 8.46 8.11 2kcpA12 ARG 3 HA 0.00 0.21 0.91 -0.75 4.34 4.71 2kcpA12 ARG 3 HB2 0.00 -0.03 0.18 -0.04 1.90 2.01 2kcpA12 ARG 3 HB3 0.00 0.02 0.02 -0.04 1.80 1.79 2kcpA12 ARG 3 HG2 0.00 -0.02 -0.16 -0.04 1.67 1.46 2kcpA12 ARG 3 HG3 0.00 -0.01 -0.03 -0.04 1.67 1.59 2kcpA12 ARG 3 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 2kcpA12 ARG 3 HD3 0.00 0.20 -0.20 -0.04 3.22 3.18 2kcpA12 ARG 4 H 0.00 0.22 -0.03 -0.55 8.46 8.10 2kcpA12 ARG 4 HA 0.00 0.08 0.69 -0.75 4.34 4.36 2kcpA12 ARG 4 HB2 0.00 -0.01 0.00 -0.04 1.90 1.85 2kcpA12 ARG 4 HB3 0.00 0.01 0.07 -0.04 1.80 1.84 2kcpA12 ARG 4 HG2 0.00 0.08 -0.29 -0.04 1.67 1.42 2kcpA12 ARG 4 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 2kcpA12 ARG 4 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 2kcpA12 ARG 4 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.11 2kcpA12 VAL 5 H 0.00 0.14 0.16 -0.55 8.24 7.99 2kcpA12 VAL 5 HA 0.00 0.11 0.60 -0.75 4.13 4.08 2kcpA12 VAL 5 HB 0.00 0.04 0.04 -0.04 2.12 2.15 2kcpA12 VAL 5 HG13 0.00 -0.01 0.04 -0.04 0.97 0.95 2kcpA12 VAL 5 HG23 0.00 0.02 -0.16 -0.04 0.95 0.77 2kcpA12 ARG 6 H 0.00 0.17 0.14 -0.55 8.46 8.22 2kcpA12 ARG 6 HA 0.00 0.03 0.68 -0.75 4.34 4.29 2kcpA12 ARG 6 HB2 0.00 -0.01 0.06 -0.04 1.90 1.92 2kcpA12 ARG 6 HB3 0.00 0.03 0.10 -0.04 1.80 1.89 2kcpA12 ARG 6 HG2 0.00 -0.04 0.17 -0.04 1.67 1.76 2kcpA12 ARG 6 HG3 0.00 0.08 0.12 -0.04 1.67 1.82 2kcpA12 ARG 6 HD2 0.00 0.01 0.04 -0.04 3.22 3.23 2kcpA12 ARG 6 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 2kcpA12 LEU 7 H 0.00 0.16 0.20 -0.55 8.37 8.19 2kcpA12 LEU 7 HA 0.00 0.15 0.51 -0.75 4.35 4.26 2kcpA12 LEU 7 HB2 0.00 0.04 0.05 -0.04 1.64 1.69 2kcpA12 LEU 7 HB3 0.00 -0.04 0.07 -0.04 1.64 1.63 2kcpA12 LEU 7 HG 0.00 -0.01 -0.07 -0.04 1.64 1.52 2kcpA12 LEU 7 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2kcpA12 LEU 7 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 2kcpA12 ILE 8 H 0.00 -0.05 -0.06 -0.55 8.25 7.59 2kcpA12 ILE 8 HA 0.00 -0.00 0.39 -0.75 4.18 3.82 2kcpA12 ILE 8 HB 0.00 -0.02 0.09 -0.04 1.89 1.92 2kcpA12 ILE 8 HG12 0.00 0.03 -0.33 -0.04 1.49 1.15 2kcpA12 ILE 8 HG13 0.00 -0.01 -0.03 -0.04 1.21 1.13 2kcpA12 ILE 8 HG23 0.00 -0.02 0.00 -0.04 0.93 0.88 2kcpA12 ILE 8 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 2kcpA12 ARG 9 H 0.00 0.18 0.23 -0.55 8.46 8.32 2kcpA12 ARG 9 HA 0.00 0.04 0.49 -0.75 4.34 4.11 2kcpA12 ARG 9 HB2 0.00 -0.01 0.03 -0.04 1.90 1.88 2kcpA12 ARG 9 HB3 0.00 0.18 -0.12 -0.04 1.80 1.81 2kcpA12 ARG 9 HG2 0.00 0.22 0.03 -0.04 1.67 1.87 2kcpA12 ARG 9 HG3 0.00 -0.09 -0.09 -0.04 1.67 1.45 2kcpA12 ARG 9 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.10 2kcpA12 ARG 9 HD3 0.00 -0.04 -0.06 -0.04 3.22 3.08 2kcpA12 THR 10 H 0.00 0.24 0.15 -0.55 8.28 8.13 2kcpA12 THR 10 HA 0.00 0.18 0.85 -0.75 4.39 4.66 2kcpA12 THR 10 HB 0.00 -0.12 0.08 -0.04 4.32 4.24 2kcpA12 THR 10 HG23 0.00 0.01 -0.16 -0.04 1.22 1.03 2kcpA12 ARG 11 H 0.00 0.10 0.14 -0.55 8.46 8.15 2kcpA12 ARG 11 HA 0.00 0.17 0.55 -0.75 4.34 4.30 2kcpA12 ARG 11 HB2 0.00 0.04 0.10 -0.04 1.90 2.00 2kcpA12 ARG 11 HB3 0.00 -0.09 0.20 -0.04 1.80 1.87 2kcpA12 ARG 11 HG2 0.00 -0.06 -0.25 -0.04 1.67 1.33 2kcpA12 ARG 11 HG3 0.00 0.04 -0.03 -0.04 1.67 1.64 2kcpA12 ARG 11 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 2kcpA12 ARG 11 HD3 0.00 -0.00 -0.07 -0.04 3.22 3.11 2kcpA12 GLY 12 H 0.00 0.02 0.09 -0.55 8.43 7.99 2kcpA12 GLY 12 HA2 0.00 0.00 0.30 -0.51 4.01 3.81 2kcpA12 GLY 12 HA3 0.00 0.09 0.33 -0.51 4.01 3.92 2kcpA12 GLY 13 H 0.00 0.09 -0.00 -0.55 8.43 7.98 2kcpA12 GLY 13 HA2 0.00 0.17 0.68 -0.51 4.01 4.35 2kcpA12 GLY 13 HA3 0.00 0.06 0.13 -0.51 4.01 3.70 2kcpA12 ASN 14 H 0.00 0.24 0.06 -0.55 8.53 8.29 2kcpA12 ASN 14 HA 0.00 0.07 0.73 -0.75 4.76 4.81 2kcpA12 ASN 14 HB2 0.00 0.03 -0.24 -0.04 2.88 2.63 2kcpA12 ASN 14 HB3 0.00 -0.01 0.04 -0.04 2.79 2.78 2kcpA12 ASN 14 HD21 0.00 0.02 0.06 -0.04 7.03 7.07 2kcpA12 ASN 14 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 2kcpA12 THR 15 H 0.00 0.10 0.11 -0.55 8.28 7.95 2kcpA12 THR 15 HA 0.00 0.06 0.45 -0.75 4.39 4.15 2kcpA12 THR 15 HB 0.00 -0.02 0.08 -0.04 4.32 4.33 2kcpA12 THR 15 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 2kcpA12 LYS 16 H 0.00 0.09 0.15 -0.55 8.42 8.11 2kcpA12 LYS 16 HA 0.00 0.22 0.82 -0.75 4.32 4.60 2kcpA12 LYS 16 HB2 0.00 0.03 0.06 -0.04 1.87 1.92 2kcpA12 LYS 16 HB3 0.00 -0.10 0.15 -0.04 1.79 1.80 2kcpA12 LYS 16 HG2 0.00 0.04 -0.03 -0.04 1.46 1.43 2kcpA12 LYS 16 HG3 0.00 0.03 -0.08 -0.04 1.46 1.37 2kcpA12 LYS 16 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 2kcpA12 LYS 16 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 2kcpA12 LYS 16 HE2 0.00 -0.00 0.01 -0.04 2.99 2.95 2kcpA12 LYS 16 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 2kcpA12 VAL 17 H 0.00 0.11 0.10 -0.55 8.24 7.90 2kcpA12 VAL 17 HA 0.00 0.03 0.26 -0.75 4.13 3.66 2kcpA12 VAL 17 HB 0.00 -0.01 0.13 -0.04 2.12 2.20 2kcpA12 VAL 17 HG13 0.00 -0.00 0.13 -0.04 0.97 1.06 2kcpA12 VAL 17 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 2kcpA12 ARG 18 H 0.00 0.36 0.44 -0.55 8.46 8.71 2kcpA12 ARG 18 HA 0.00 0.03 0.44 -0.75 4.34 4.06 2kcpA12 ARG 18 HB2 0.00 0.10 -0.37 -0.04 1.90 1.60 2kcpA12 ARG 18 HB3 0.00 -0.07 0.20 -0.04 1.80 1.89 2kcpA12 ARG 18 HG2 0.00 -0.04 0.14 -0.04 1.67 1.74 2kcpA12 ARG 18 HG3 0.00 -0.08 -0.04 -0.04 1.67 1.52 2kcpA12 ARG 18 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 2kcpA12 ARG 18 HD3 0.00 0.01 0.08 -0.04 3.22 3.26 2kcpA12 LEU 19 H 0.00 0.09 0.19 -0.55 8.37 8.10 2kcpA12 LEU 19 HA 0.00 0.11 0.75 -0.75 4.35 4.46 2kcpA12 LEU 19 HB2 0.00 0.07 0.19 -0.04 1.64 1.86 2kcpA12 LEU 19 HB3 0.00 -0.05 0.16 -0.04 1.64 1.70 2kcpA12 LEU 19 HG 0.00 0.17 0.03 -0.04 1.64 1.81 2kcpA12 LEU 19 HD13 0.00 0.00 0.09 -0.04 0.93 0.99 2kcpA12 LEU 19 HD23 0.00 0.00 -0.30 -0.04 0.89 0.55 2kcpA12 ALA 20 H 0.00 0.05 0.02 -0.55 8.40 7.93 2kcpA12 ALA 20 HA 0.00 0.14 0.48 -0.75 4.34 4.21 2kcpA12 ALA 20 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 2kcpA12 SER 21 H 0.00 0.16 0.14 -0.55 8.46 8.22 2kcpA12 SER 21 HA 0.00 0.20 0.76 -0.75 4.49 4.69 2kcpA12 SER 21 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 2kcpA12 SER 21 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 2kcpA12 ASP 22 H 0.00 0.00 0.02 -0.55 8.40 7.88 2kcpA12 ASP 22 HA 0.00 0.18 0.76 -0.75 4.63 4.82 2kcpA12 ASP 22 HB2 0.00 -0.01 0.08 -0.04 2.71 2.74 2kcpA12 ASP 22 HB3 0.00 0.02 0.20 -0.04 2.70 2.88 2kcpA12 THR 23 H 0.00 0.30 -0.01 -0.55 8.28 8.02 2kcpA12 THR 23 HA 0.00 0.10 0.69 -0.75 4.39 4.42 2kcpA12 THR 23 HB 0.00 0.00 0.14 -0.04 4.32 4.42 2kcpA12 THR 23 HG23 0.00 -0.03 -0.10 -0.04 1.22 1.06 2kcpA12 ARG 24 H 0.00 0.31 0.20 -0.55 8.46 8.42 2kcpA12 ARG 24 HA 0.00 0.09 0.63 -0.75 4.34 4.31 2kcpA12 ARG 24 HB2 0.00 -0.05 -0.59 -0.04 1.90 1.23 2kcpA12 ARG 24 HB3 0.00 -0.02 -0.24 -0.04 1.80 1.50 2kcpA12 ARG 24 HG2 0.00 -0.02 -0.47 -0.04 1.67 1.14 2kcpA12 ARG 24 HG3 0.00 0.01 -0.12 -0.04 1.67 1.52 2kcpA12 ARG 24 HD2 0.00 -0.04 -0.16 -0.04 3.22 2.99 2kcpA12 ARG 24 HD3 0.00 0.04 -0.11 -0.04 3.22 3.10 2kcpA12 ILE 25 H 0.00 0.66 0.24 -0.55 8.25 8.59 2kcpA12 ILE 25 HA 0.00 0.15 0.96 -0.75 4.18 4.54 2kcpA12 ILE 25 HB 0.00 0.01 -0.21 -0.04 1.89 1.65 2kcpA12 ILE 25 HG12 0.00 0.02 -0.59 -0.04 1.49 0.88 2kcpA12 ILE 25 HG13 0.00 0.09 -0.23 -0.04 1.21 1.02 2kcpA12 ILE 25 HG23 0.00 0.01 -0.14 -0.04 0.93 0.76 2kcpA12 ILE 25 HD13 0.00 -0.01 -0.38 -0.04 0.88 0.45 2kcpA12 ASN 26 H 0.00 0.60 0.29 -0.55 8.53 8.88 2kcpA12 ASN 26 HA 0.00 0.06 0.65 -0.75 4.76 4.72 2kcpA12 ASN 26 HB2 0.00 0.06 0.20 -0.04 2.88 3.11 2kcpA12 ASN 26 HB3 0.00 -0.00 -0.00 -0.04 2.79 2.75 2kcpA12 ASN 26 HD21 0.00 0.02 -0.07 -0.04 7.03 6.94 2kcpA12 ASN 26 HD22 0.00 -0.01 -0.07 -0.04 7.74 7.63 2kcpA12 VAL 27 H 0.00 0.69 0.42 -0.55 8.24 8.80 2kcpA12 VAL 27 HA 0.00 0.18 0.71 -0.75 4.13 4.27 2kcpA12 VAL 27 HB 0.00 0.08 0.11 -0.04 2.12 2.27 2kcpA12 VAL 27 HG13 0.00 -0.03 -0.38 -0.04 0.97 0.52 2kcpA12 VAL 27 HG23 0.00 0.01 -0.21 -0.04 0.95 0.71 2kcpA12 VAL 28 H 0.00 0.75 0.42 -0.55 8.24 8.86 2kcpA12 VAL 28 HA 0.00 0.20 0.96 -0.75 4.13 4.54 2kcpA12 VAL 28 HB 0.00 -0.04 0.19 -0.04 2.12 2.23 2kcpA12 VAL 28 HG13 0.00 0.01 -0.22 -0.04 0.97 0.72 2kcpA12 VAL 28 HG23 0.00 0.02 -0.04 -0.04 0.95 0.89 2kcpA12 ASP 29 H 0.00 0.77 0.32 -0.55 8.40 8.95 2kcpA12 ASP 29 HA 0.00 0.15 0.72 -0.75 4.63 4.75 2kcpA12 ASP 29 HB2 0.00 0.10 0.13 -0.04 2.71 2.90 2kcpA12 ASP 29 HB3 0.00 -0.24 0.28 -0.04 2.70 2.70 2kcpA12 PRO 30 HA 0.00 0.13 0.40 -0.51 4.44 4.46 2kcpA12 PRO 30 HB2 0.00 0.04 0.05 -0.04 2.28 2.33 2kcpA12 PRO 30 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 2kcpA12 PRO 30 HG2 0.01 -0.00 0.10 -0.04 2.03 2.10 2kcpA12 PRO 30 HG3 0.01 0.08 0.10 -0.04 2.03 2.17 2kcpA12 PRO 30 HD2 0.01 0.04 0.38 -0.04 3.68 4.07 2kcpA12 PRO 30 HD3 0.00 0.22 0.50 -0.04 3.65 4.33 2kcpA12 GLU 31 H 0.01 0.02 -0.20 -0.55 8.60 7.88 2kcpA12 GLU 31 HA 0.00 0.20 0.57 -0.75 4.29 4.31 2kcpA12 GLU 31 HB2 0.01 -0.06 0.06 -0.04 2.09 2.05 2kcpA12 GLU 31 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 2kcpA12 GLU 31 HG2 0.01 -0.02 0.07 -0.04 2.34 2.35 2kcpA12 GLU 31 HG3 0.01 0.03 0.01 -0.04 2.34 2.36 2kcpA12 THR 32 H 0.00 -0.07 -0.04 -0.55 8.28 7.62 2kcpA12 THR 32 HA 0.00 0.26 0.83 -0.75 4.39 4.73 2kcpA12 THR 32 HB 0.00 0.06 0.08 -0.04 4.32 4.42 2kcpA12 THR 32 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 2kcpA12 GLY 33 H 0.00 0.11 -0.07 -0.55 8.43 7.92 2kcpA12 GLY 33 HA2 0.00 0.13 0.32 -0.51 4.01 3.94 2kcpA12 GLY 33 HA3 0.00 0.09 0.39 -0.51 4.01 3.98 2kcpA12 LYS 34 H 0.00 -0.08 -0.10 -0.55 8.42 7.69 2kcpA12 LYS 34 HA 0.00 0.21 0.71 -0.75 4.32 4.48 2kcpA12 LYS 34 HB2 0.00 0.04 0.02 -0.04 1.87 1.88 2kcpA12 LYS 34 HB3 0.00 0.07 -0.04 -0.04 1.79 1.79 2kcpA12 LYS 34 HG2 0.00 -0.10 0.02 -0.04 1.46 1.34 2kcpA12 LYS 34 HG3 0.00 -0.06 -0.19 -0.04 1.46 1.18 2kcpA12 LYS 34 HD2 0.00 0.04 -0.11 -0.04 1.69 1.58 2kcpA12 LYS 34 HD3 0.00 0.05 -0.05 -0.04 1.68 1.64 2kcpA12 LYS 34 HE2 0.00 -0.04 -0.06 -0.04 2.99 2.86 2kcpA12 LYS 34 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 2kcpA12 VAL 35 H 0.00 0.19 0.14 -0.55 8.24 8.02 2kcpA12 VAL 35 HA 0.00 0.22 1.01 -0.75 4.13 4.61 2kcpA12 VAL 35 HB 0.00 -0.01 0.17 -0.04 2.12 2.24 2kcpA12 VAL 35 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.73 2kcpA12 VAL 35 HG23 0.00 0.01 -0.08 -0.04 0.95 0.84 2kcpA12 GLU 36 H 0.00 0.71 0.30 -0.55 8.60 9.06 2kcpA12 GLU 36 HA 0.00 0.17 0.93 -0.75 4.29 4.64 2kcpA12 GLU 36 HB2 0.00 0.00 -0.09 -0.04 2.09 1.97 2kcpA12 GLU 36 HB3 0.00 -0.00 0.04 -0.04 1.99 1.98 2kcpA12 GLU 36 HG2 0.00 -0.01 -0.10 -0.04 2.34 2.19 2kcpA12 GLU 36 HG3 0.00 -0.02 -0.39 -0.04 2.34 1.90 2kcpA12 ILE 37 H 0.00 0.19 0.12 -0.55 8.25 8.01 2kcpA12 ILE 37 HA 0.00 0.30 1.02 -0.75 4.18 4.75 2kcpA12 ILE 37 HB 0.00 -0.01 0.14 -0.04 1.89 1.98 2kcpA12 ILE 37 HG12 0.00 -0.01 -0.18 -0.04 1.49 1.26 2kcpA12 ILE 37 HG13 0.00 -0.02 -0.09 -0.04 1.21 1.06 2kcpA12 ILE 37 HG23 0.00 -0.01 -0.29 -0.04 0.93 0.59 2kcpA12 ILE 37 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 2kcpA12 ALA 38 H 0.00 0.51 0.30 -0.55 8.40 8.67 2kcpA12 ALA 38 HA 0.00 0.14 0.60 -0.75 4.34 4.32 2kcpA12 ALA 38 HB3 0.00 -0.03 -0.02 -0.04 1.41 1.33 2kcpA12 GLU 39 H 0.00 0.10 0.21 -0.55 8.60 8.36 2kcpA12 GLU 39 HA 0.00 0.24 0.76 -0.75 4.29 4.54 2kcpA12 GLU 39 HB2 0.00 -0.11 0.17 -0.04 2.09 2.12 2kcpA12 GLU 39 HB3 0.00 0.15 0.04 -0.04 1.99 2.14 2kcpA12 GLU 39 HG2 0.00 0.13 0.04 -0.04 2.34 2.47 2kcpA12 GLU 39 HG3 0.00 -0.07 0.10 -0.04 2.34 2.33 2kcpA12 ILE 40 H 0.00 0.23 -0.03 -0.55 8.25 7.90 2kcpA12 ILE 40 HA 0.00 0.02 0.42 -0.75 4.18 3.86 2kcpA12 ILE 40 HB 0.00 0.02 -0.02 -0.04 1.89 1.85 2kcpA12 ILE 40 HG12 0.00 -0.02 -0.24 -0.04 1.49 1.19 2kcpA12 ILE 40 HG13 0.00 -0.04 -0.17 -0.04 1.21 0.97 2kcpA12 ILE 40 HG23 0.00 -0.00 -0.37 -0.04 0.93 0.52 2kcpA12 ILE 40 HD13 0.00 0.01 -0.17 -0.04 0.88 0.67 2kcpA12 ARG 41 H 0.00 0.43 0.46 -0.55 8.46 8.80 2kcpA12 ARG 41 HA 0.00 0.10 0.68 -0.75 4.34 4.37 2kcpA12 ARG 41 HB2 0.00 0.00 0.10 -0.04 1.90 1.97 2kcpA12 ARG 41 HB3 0.00 -0.03 0.02 -0.04 1.80 1.76 2kcpA12 ARG 41 HG2 0.00 -0.02 -0.10 -0.04 1.67 1.50 2kcpA12 ARG 41 HG3 0.00 -0.04 -0.15 -0.04 1.67 1.45 2kcpA12 ARG 41 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.11 2kcpA12 ARG 41 HD3 0.00 -0.01 -0.14 -0.04 3.22 3.03 2kcpA12 ASN 42 H 0.00 0.51 0.30 -0.55 8.53 8.79 2kcpA12 ASN 42 HA 0.00 0.23 0.92 -0.75 4.76 5.16 2kcpA12 ASN 42 HB2 0.00 0.07 0.01 -0.04 2.88 2.92 2kcpA12 ASN 42 HB3 0.00 -0.07 0.15 -0.04 2.79 2.83 2kcpA12 ASN 42 HD21 0.00 -0.08 0.05 -0.04 7.03 6.96 2kcpA12 ASN 42 HD22 0.00 0.20 0.13 -0.04 7.74 8.04 2kcpA12 VAL 43 H 0.00 0.21 0.12 -0.55 8.24 8.03 2kcpA12 VAL 43 HA 0.00 0.13 0.61 -0.75 4.13 4.11 2kcpA12 VAL 43 HB 0.00 0.00 0.01 -0.04 2.12 2.10 2kcpA12 VAL 43 HG13 0.00 0.02 -0.16 -0.04 0.97 0.79 2kcpA12 VAL 43 HG23 0.01 0.04 -0.04 -0.04 0.95 0.91 2kcpA12 VAL 44 H 0.00 0.08 -0.11 -0.55 8.24 7.66 2kcpA12 VAL 44 HA 0.00 0.11 0.80 -0.75 4.13 4.29 2kcpA12 VAL 44 HB 0.01 0.11 -0.13 -0.04 2.12 2.07 2kcpA12 VAL 44 HG13 0.01 -0.03 0.00 -0.04 0.97 0.90 2kcpA12 VAL 44 HG23 0.00 0.07 0.05 -0.04 0.95 1.03 2kcpA12 GLU 45 H 0.00 0.06 0.18 -0.55 8.60 8.30 2kcpA12 GLU 45 HA -0.00 0.14 0.68 -0.75 4.29 4.36 2kcpA12 GLU 45 HB2 -0.00 -0.07 0.16 -0.04 2.09 2.14 2kcpA12 GLU 45 HB3 -0.00 0.23 0.25 -0.04 1.99 2.44 2kcpA12 GLU 45 HG2 0.00 0.00 0.17 -0.04 2.34 2.47 2kcpA12 GLU 45 HG3 0.00 -0.15 -0.11 -0.04 2.34 2.03 2kcpA12 ASN 46 H -0.00 0.14 0.10 -0.55 8.53 8.22 2kcpA12 ASN 46 HA 0.00 0.20 0.56 -0.75 4.76 4.77 2kcpA12 ASN 46 HB2 0.00 0.05 0.16 -0.04 2.88 3.05 2kcpA12 ASN 46 HB3 0.00 -0.00 0.09 -0.04 2.79 2.84 2kcpA12 ASN 46 HD21 -0.00 -0.04 0.05 -0.04 7.03 6.99 2kcpA12 ASN 46 HD22 -0.01 0.06 -0.04 -0.04 7.74 7.71 2kcpA12 THR 47 H 0.00 0.33 -0.75 -0.55 8.28 7.31 2kcpA12 THR 47 HA 0.00 0.03 0.18 -0.75 4.39 3.85 2kcpA12 THR 47 HB 0.00 -0.08 0.05 -0.04 4.32 4.25 2kcpA12 THR 47 HG23 0.00 0.05 0.00 -0.04 1.22 1.23 2kcpA12 ALA 48 H 0.00 0.17 -0.23 -0.55 8.40 7.80 2kcpA12 ALA 48 HA -0.00 0.15 0.73 -0.75 4.34 4.47 2kcpA12 ALA 48 HB3 0.00 0.00 -0.12 -0.04 1.41 1.26 2kcpA12 ASN 49 H -0.00 0.14 0.03 -0.55 8.53 8.16 2kcpA12 ASN 49 HA -0.01 0.22 0.84 -0.75 4.76 5.06 2kcpA12 ASN 49 HB2 -0.02 0.03 0.14 -0.04 2.88 2.99 2kcpA12 ASN 49 HB3 -0.01 0.02 0.01 -0.04 2.79 2.77 2kcpA12 ASN 49 HD21 -0.02 0.01 0.06 -0.04 7.03 7.04 2kcpA12 ASN 49 HD22 -0.01 -0.02 0.05 -0.04 7.74 7.72 2kcpA12 PRO 50 HA 0.07 0.07 0.47 -0.51 4.44 4.54 2kcpA12 PRO 50 HB2 0.02 -0.07 0.14 -0.04 2.28 2.33 2kcpA12 PRO 50 HB3 0.01 -0.04 0.04 -0.04 2.02 1.99 2kcpA12 PRO 50 HG2 0.01 0.27 0.05 -0.04 2.03 2.32 2kcpA12 PRO 50 HG3 0.01 -0.03 0.01 -0.04 2.03 1.98 2kcpA12 PRO 50 HD2 -0.01 0.13 0.08 -0.04 3.68 3.84 2kcpA12 PRO 50 HD3 -0.00 0.07 -0.41 -0.04 3.65 3.28 2kcpA12 HIS 51 H 0.15 0.04 0.09 -0.55 8.41 8.15 2kcpA12 HIS 51 HA -0.34 0.17 0.59 -0.75 4.63 4.30 2kcpA12 HIS 51 HB2 -0.05 0.02 0.05 -0.04 3.26 3.24 2kcpA12 HIS 51 HB3 -0.16 -0.13 0.18 -0.04 3.20 3.05 2kcpA12 HIS 51 HD2 -0.08 -0.07 -0.07 -0.04 6.97 6.71 2kcpA12 HIS 51 HE1 -0.01 0.00 0.00 -0.04 7.75 7.70 2kcpA12 PHE 52 H -0.20 0.11 0.08 -0.55 8.34 7.77 2kcpA12 PHE 52 HA 0.03 0.12 0.46 -0.75 4.62 4.48 2kcpA12 PHE 52 HB2 0.04 -0.01 0.23 -0.04 3.15 3.36 2kcpA12 PHE 52 HB3 0.02 0.02 0.12 -0.04 3.06 3.19 2kcpA12 PHE 52 HD2 0.03 0.01 0.04 -0.04 7.28 7.32 2kcpA12 PHE 52 HE2 -0.00 0.01 0.01 -0.04 7.38 7.35 2kcpA12 PHE 52 HZ -0.02 0.01 0.01 -0.04 7.32 7.27 2kcpA12 VAL 53 H 0.06 0.69 0.17 -0.55 8.24 8.62 2kcpA12 VAL 53 HA 0.07 0.05 0.56 -0.75 4.13 4.06 2kcpA12 VAL 53 HB 0.06 0.10 -0.23 -0.04 2.12 2.01 2kcpA12 VAL 53 HG13 0.02 -0.03 -0.21 -0.04 0.97 0.71 2kcpA12 VAL 53 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.84 2kcpA12 ARG 54 H 0.04 0.28 0.18 -0.55 8.46 8.41 2kcpA12 ARG 54 HA 0.02 0.06 0.33 -0.75 4.34 3.99 2kcpA12 ARG 54 HB2 0.02 -0.02 0.17 -0.04 1.90 2.03 2kcpA12 ARG 54 HB3 0.02 0.24 -0.02 -0.04 1.80 2.00 2kcpA12 ARG 54 HG2 0.02 -0.02 -0.36 -0.04 1.67 1.27 2kcpA12 ARG 54 HG3 0.02 0.03 -0.12 -0.04 1.67 1.56 2kcpA12 ARG 54 HD2 0.04 -0.10 -0.14 -0.04 3.22 2.98 2kcpA12 ARG 54 HD3 0.04 0.01 -0.15 -0.04 3.22 3.08 2kcpA12 ARG 55 H 0.01 0.27 0.19 -0.55 8.46 8.38 2kcpA12 ARG 55 HA 0.01 0.16 0.65 -0.75 4.34 4.41 2kcpA12 ARG 55 HB2 0.01 -0.03 0.14 -0.04 1.90 1.98 2kcpA12 ARG 55 HB3 0.01 0.08 -0.16 -0.04 1.80 1.69 2kcpA12 ARG 55 HG2 0.01 -0.17 -0.17 -0.04 1.67 1.30 2kcpA12 ARG 55 HG3 0.01 0.05 -0.02 -0.04 1.67 1.66 2kcpA12 ARG 55 HD2 0.00 0.05 -0.02 -0.04 3.22 3.21 2kcpA12 ARG 55 HD3 0.01 -0.09 -0.06 -0.04 3.22 3.04 2kcpA12 ASN 56 H 0.01 0.18 0.10 -0.55 8.53 8.28 2kcpA12 ASN 56 HA 0.01 0.17 0.61 -0.75 4.76 4.80 2kcpA12 ASN 56 HB2 0.01 0.03 0.16 -0.04 2.88 3.03 2kcpA12 ASN 56 HB3 0.01 0.01 0.02 -0.04 2.79 2.79 2kcpA12 ASN 56 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 2kcpA12 ASN 56 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2kcpA12 ILE 57 H 0.01 0.03 -0.45 -0.55 8.25 7.29 2kcpA12 ILE 57 HA 0.00 0.11 0.61 -0.75 4.18 4.15 2kcpA12 ILE 57 HB 0.00 -0.02 0.05 -0.04 1.89 1.88 2kcpA12 ILE 57 HG12 0.00 0.07 -0.05 -0.04 1.49 1.47 2kcpA12 ILE 57 HG13 0.01 -0.17 -0.02 -0.04 1.21 0.99 2kcpA12 ILE 57 HG23 0.00 0.03 -0.16 -0.04 0.93 0.76 2kcpA12 ILE 57 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 2kcpA12 ILE 58 H 0.00 0.15 0.19 -0.55 8.25 8.05 2kcpA12 ILE 58 HA 0.00 0.14 0.60 -0.75 4.18 4.17 2kcpA12 ILE 58 HB 0.00 -0.02 0.15 -0.04 1.89 1.98 2kcpA12 ILE 58 HG12 0.00 0.06 0.03 -0.04 1.49 1.54 2kcpA12 ILE 58 HG13 0.00 0.05 0.10 -0.04 1.21 1.33 2kcpA12 ILE 58 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 2kcpA12 ILE 58 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 2kcpA12 THR 59 H 0.00 0.15 0.23 -0.55 8.28 8.11 2kcpA12 THR 59 HA 0.00 0.18 0.89 -0.75 4.39 4.70 2kcpA12 THR 59 HB 0.00 -0.01 0.09 -0.04 4.32 4.36 2kcpA12 THR 59 HG23 0.00 0.07 -0.15 -0.04 1.22 1.10 2kcpA12 ARG 60 H 0.00 0.09 0.15 -0.55 8.46 8.15 2kcpA12 ARG 60 HA 0.00 0.10 0.34 -0.75 4.34 4.03 2kcpA12 ARG 60 HB2 0.00 -0.01 -0.10 -0.04 1.90 1.75 2kcpA12 ARG 60 HB3 0.00 -0.06 0.05 -0.04 1.80 1.76 2kcpA12 ARG 60 HG2 0.00 0.01 -0.21 -0.04 1.67 1.43 2kcpA12 ARG 60 HG3 0.00 0.14 -0.39 -0.04 1.67 1.38 2kcpA12 ARG 60 HD2 0.00 -0.14 -0.09 -0.04 3.22 2.95 2kcpA12 ARG 60 HD3 0.00 -0.06 -0.05 -0.04 3.22 3.06 2kcpA12 GLY 61 H 0.00 0.54 0.19 -0.55 8.43 8.62 2kcpA12 GLY 61 HA2 0.00 0.06 0.40 -0.51 4.01 3.96 2kcpA12 GLY 61 HA3 0.00 0.07 0.60 -0.51 4.01 4.17 2kcpA12 ALA 62 H 0.00 0.31 -0.56 -0.55 8.40 7.60 2kcpA12 ALA 62 HA 0.00 0.05 0.53 -0.75 4.34 4.17 2kcpA12 ALA 62 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 2kcpA12 VAL 63 H -0.00 0.09 0.17 -0.55 8.24 7.96 2kcpA12 VAL 63 HA -0.00 0.32 0.91 -0.75 4.13 4.61 2kcpA12 VAL 63 HB -0.00 -0.09 0.12 -0.04 2.12 2.10 2kcpA12 VAL 63 HG13 -0.01 -0.02 -0.28 -0.04 0.97 0.63 2kcpA12 VAL 63 HG23 -0.00 0.02 -0.10 -0.04 0.95 0.83 2kcpA12 VAL 64 H -0.00 0.74 0.32 -0.55 8.24 8.74 2kcpA12 VAL 64 HA 0.00 0.11 0.62 -0.75 4.13 4.11 2kcpA12 VAL 64 HB 0.00 0.23 0.08 -0.04 2.12 2.39 2kcpA12 VAL 64 HG13 0.00 0.01 -0.19 -0.04 0.97 0.75 2kcpA12 VAL 64 HG23 0.00 0.01 -0.11 -0.04 0.95 0.81 2kcpA12 GLU 65 H 0.00 0.45 0.12 -0.55 8.60 8.62 2kcpA12 GLU 65 HA -0.00 0.15 0.74 -0.75 4.29 4.42 2kcpA12 GLU 65 HB2 0.00 0.03 0.01 -0.04 2.09 2.09 2kcpA12 GLU 65 HB3 0.00 -0.14 0.25 -0.04 1.99 2.07 2kcpA12 GLU 65 HG2 0.01 0.05 -0.22 -0.04 2.34 2.13 2kcpA12 GLU 65 HG3 0.01 0.00 -0.06 -0.04 2.34 2.25 2kcpA12 THR 66 H 0.00 0.75 0.28 -0.55 8.28 8.76 2kcpA12 THR 66 HA 0.00 0.12 0.98 -0.75 4.39 4.74 2kcpA12 THR 66 HB 0.00 -0.10 -0.07 -0.04 4.32 4.12 2kcpA12 THR 66 HG23 0.00 0.02 -0.29 -0.04 1.22 0.91 2kcpA12 ASN 67 H 0.00 0.56 0.30 -0.55 8.53 8.85 2kcpA12 ASN 67 HA 0.01 0.10 0.39 -0.75 4.76 4.51 2kcpA12 ASN 67 HB2 0.00 0.06 0.09 -0.04 2.88 2.98 2kcpA12 ASN 67 HB3 0.00 0.06 0.17 -0.04 2.79 2.99 2kcpA12 ASN 67 HD21 0.00 0.08 0.03 -0.04 7.03 7.10 2kcpA12 ASN 67 HD22 0.00 0.02 0.07 -0.04 7.74 7.79 2kcpA12 LEU 68 H 0.00 -0.05 -0.26 -0.55 8.37 7.52 2kcpA12 LEU 68 HA 0.01 0.14 0.60 -0.75 4.35 4.35 2kcpA12 LEU 68 HB2 0.00 -0.03 -0.06 -0.04 1.64 1.51 2kcpA12 LEU 68 HB3 0.01 0.04 -0.04 -0.04 1.64 1.60 2kcpA12 LEU 68 HG 0.00 -0.13 -0.03 -0.04 1.64 1.45 2kcpA12 LEU 68 HD13 0.00 0.00 -0.13 -0.04 0.93 0.77 2kcpA12 LEU 68 HD23 0.01 0.03 -0.07 -0.04 0.89 0.81 2kcpA12 GLY 69 H 0.00 0.01 -0.24 -0.55 8.43 7.66 2kcpA12 GLY 69 HA2 0.00 0.08 0.26 -0.51 4.01 3.84 2kcpA12 GLY 69 HA3 -0.01 0.16 0.65 -0.51 4.01 4.31 2kcpA12 ASN 70 H -0.02 0.21 0.21 -0.55 8.53 8.38 2kcpA12 ASN 70 HA -0.01 0.21 0.59 -0.75 4.76 4.79 2kcpA12 ASN 70 HB2 -0.03 0.11 -0.05 -0.04 2.88 2.87 2kcpA12 ASN 70 HB3 -0.02 0.03 -0.07 -0.04 2.79 2.69 2kcpA12 ASN 70 HD21 -0.01 0.11 -0.13 -0.04 7.03 6.95 2kcpA12 ASN 70 HD22 -0.02 0.03 -0.04 -0.04 7.74 7.67 2kcpA12 VAL 71 H -0.00 0.66 0.34 -0.55 8.24 8.69 2kcpA12 VAL 71 HA -0.00 0.39 1.04 -0.75 4.13 4.80 2kcpA12 VAL 71 HB -0.00 -0.03 -0.00 -0.04 2.12 2.05 2kcpA12 VAL 71 HG13 0.00 -0.01 -0.42 -0.04 0.97 0.50 2kcpA12 VAL 71 HG23 0.00 0.02 -0.35 -0.04 0.95 0.58 2kcpA12 ARG 72 H 0.00 0.54 0.27 -0.55 8.46 8.72 2kcpA12 ARG 72 HA -0.00 0.24 0.78 -0.75 4.34 4.60 2kcpA12 ARG 72 HB2 -0.00 -0.05 -0.03 -0.04 1.90 1.78 2kcpA12 ARG 72 HB3 0.00 -0.06 0.12 -0.04 1.80 1.82 2kcpA12 ARG 72 HG2 0.00 0.07 -0.26 -0.04 1.67 1.45 2kcpA12 ARG 72 HG3 0.00 0.14 -0.25 -0.04 1.67 1.52 2kcpA12 ARG 72 HD2 0.00 -0.06 -0.04 -0.04 3.22 3.08 2kcpA12 ARG 72 HD3 0.00 0.05 -0.01 -0.04 3.22 3.22 2kcpA12 VAL 73 H 0.00 0.78 0.27 -0.55 8.24 8.74 2kcpA12 VAL 73 HA 0.00 0.12 0.57 -0.75 4.13 4.06 2kcpA12 VAL 73 HB 0.00 -0.12 0.26 -0.04 2.12 2.22 2kcpA12 VAL 73 HG13 0.00 0.00 -0.10 -0.04 0.97 0.83 2kcpA12 VAL 73 HG23 0.00 0.06 0.04 -0.04 0.95 1.01 2kcpA12 THR 74 H 0.00 0.55 0.29 -0.55 8.28 8.57 2kcpA12 THR 74 HA 0.00 0.15 0.75 -0.75 4.39 4.54 2kcpA12 THR 74 HB 0.00 0.01 -0.03 -0.04 4.32 4.26 2kcpA12 THR 74 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 2kcpA12 SER 75 H 0.00 0.05 0.14 -0.55 8.46 8.10 2kcpA12 SER 75 HA 0.00 0.24 0.79 -0.75 4.49 4.77 2kcpA12 SER 75 HB2 0.00 -0.04 0.08 -0.04 3.95 3.94 2kcpA12 SER 75 HB3 0.00 -0.08 0.19 -0.04 3.93 4.00 2kcpA12 ARG 76 H 0.00 0.12 0.14 -0.55 8.46 8.17 2kcpA12 ARG 76 HA 0.00 0.18 0.74 -0.75 4.34 4.51 2kcpA12 ARG 76 HB2 0.00 -0.06 0.20 -0.04 1.90 2.00 2kcpA12 ARG 76 HB3 0.00 0.05 -0.01 -0.04 1.80 1.80 2kcpA12 ARG 76 HG2 0.00 0.01 0.04 -0.04 1.67 1.68 2kcpA12 ARG 76 HG3 0.00 0.04 0.05 -0.04 1.67 1.72 2kcpA12 ARG 76 HD2 0.00 0.05 -0.01 -0.04 3.22 3.22 2kcpA12 ARG 76 HD3 0.00 -0.05 -0.17 -0.04 3.22 2.96 2kcpA12 PRO 77 HA 0.00 -0.03 0.33 -0.51 4.44 4.23 2kcpA12 PRO 77 HB2 0.00 0.09 0.18 -0.04 2.28 2.51 2kcpA12 PRO 77 HB3 0.00 -0.03 0.03 -0.04 2.02 1.98 2kcpA12 PRO 77 HG2 0.00 0.16 -0.38 -0.04 2.03 1.77 2kcpA12 PRO 77 HG3 0.00 -0.01 -0.09 -0.04 2.03 1.89 2kcpA12 PRO 77 HD2 0.00 0.14 0.20 -0.04 3.68 3.98 2kcpA12 PRO 77 HD3 0.00 0.35 0.28 -0.04 3.65 4.24 2kcpA12 GLY 78 H 0.00 0.34 0.19 -0.55 8.43 8.41 2kcpA12 GLY 78 HA2 0.00 -0.01 0.26 -0.51 4.01 3.75 2kcpA12 GLY 78 HA3 0.00 0.19 0.70 -0.51 4.01 4.39 2kcpA12 GLN 79 H 0.00 0.43 0.16 -0.55 8.47 8.51 2kcpA12 GLN 79 HA 0.00 0.02 0.49 -0.75 4.36 4.12 2kcpA12 GLN 79 HB2 0.00 0.05 0.22 -0.04 2.15 2.37 2kcpA12 GLN 79 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 2kcpA12 GLN 79 HG2 0.00 0.10 0.11 -0.04 2.40 2.56 2kcpA12 GLN 79 HG3 0.00 -0.03 0.10 -0.04 2.39 2.42 2kcpA12 GLN 79 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 2kcpA12 GLN 79 HE22 0.00 0.02 -0.01 -0.04 7.69 7.65 2kcpA12 ASP 80 H 0.00 0.16 0.24 -0.55 8.40 8.26 2kcpA12 ASP 80 HA 0.00 0.04 0.38 -0.75 4.63 4.30 2kcpA12 ASP 80 HB2 0.00 0.15 0.09 -0.04 2.71 2.91 2kcpA12 ASP 80 HB3 0.00 0.01 0.19 -0.04 2.70 2.86 2kcpA12 GLY 81 H 0.00 0.37 -0.64 -0.55 8.43 7.62 2kcpA12 GLY 81 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 2kcpA12 GLY 81 HA3 0.00 0.08 0.59 -0.51 4.01 4.17 2kcpA12 VAL 82 H 0.00 0.43 -0.41 -0.55 8.24 7.71 2kcpA12 VAL 82 HA 0.00 0.18 0.82 -0.75 4.13 4.37 2kcpA12 VAL 82 HB 0.00 0.06 -0.14 -0.04 2.12 2.00 2kcpA12 VAL 82 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.86 2kcpA12 VAL 82 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.77 2kcpA12 ILE 83 H 0.00 0.23 0.18 -0.55 8.25 8.11 2kcpA12 ILE 83 HA 0.00 0.12 0.89 -0.75 4.18 4.43 2kcpA12 ILE 83 HB 0.00 -0.01 0.14 -0.04 1.89 1.98 2kcpA12 ILE 83 HG12 0.00 0.06 -0.06 -0.04 1.49 1.45 2kcpA12 ILE 83 HG13 0.00 -0.12 -0.14 -0.04 1.21 0.91 2kcpA12 ILE 83 HG23 0.00 0.01 -0.17 -0.04 0.93 0.74 2kcpA12 ILE 83 HD13 0.00 0.00 -0.12 -0.04 0.88 0.72 2kcpA12 ASN 84 H 0.00 0.12 0.08 -0.55 8.53 8.19 2kcpA12 ASN 84 HA 0.00 0.32 0.98 -0.75 4.76 5.31 2kcpA12 ASN 84 HB2 0.00 -0.14 0.13 -0.04 2.88 2.83 2kcpA12 ASN 84 HB3 0.00 0.08 0.05 -0.04 2.79 2.88 2kcpA12 ASN 84 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 2kcpA12 ASN 84 HD22 0.00 0.02 -0.06 -0.04 7.74 7.67 2kcpA12 GLY 85 H 0.00 0.72 0.39 -0.55 8.43 8.99 2kcpA12 GLY 85 HA2 0.00 0.14 0.66 -0.51 4.01 4.31 2kcpA12 GLY 85 HA3 0.00 -0.01 0.09 -0.51 4.01 3.58 2kcpA12 VAL 86 H 0.00 0.53 0.27 -0.55 8.24 8.49 2kcpA12 VAL 86 HA 0.00 0.18 1.09 -0.75 4.13 4.65 2kcpA12 VAL 86 HB 0.00 -0.07 0.08 -0.04 2.12 2.09 2kcpA12 VAL 86 HG13 0.00 0.05 -0.01 -0.04 0.97 0.97 2kcpA12 VAL 86 HG23 0.00 0.03 -0.07 -0.04 0.95 0.87 2kcpA12 LEU 87 H 0.00 0.67 0.21 -0.55 8.37 8.71 2kcpA12 LEU 87 HA 0.00 0.12 0.58 -0.75 4.35 4.29 2kcpA12 LEU 87 HB2 0.00 -0.05 -0.12 -0.04 1.64 1.43 2kcpA12 LEU 87 HB3 0.00 -0.08 0.20 -0.04 1.64 1.73 2kcpA12 LEU 87 HG 0.01 0.06 -0.21 -0.04 1.64 1.45 2kcpA12 LEU 87 HD13 0.00 0.04 -0.19 -0.04 0.93 0.74 2kcpA12 LEU 87 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.78 2kcpA12 ILE 88 H -0.00 0.71 0.42 -0.55 8.25 8.82 2kcpA12 ILE 88 HA 0.01 0.17 0.84 -0.75 4.18 4.44 2kcpA12 ILE 88 HB 0.01 -0.09 0.08 -0.04 1.89 1.84 2kcpA12 ILE 88 HG12 -0.00 0.07 -0.14 -0.04 1.49 1.38 2kcpA12 ILE 88 HG13 -0.01 -0.10 -0.38 -0.04 1.21 0.68 2kcpA12 ILE 88 HG23 0.01 0.01 -0.29 -0.04 0.93 0.61 2kcpA12 ILE 88 HD13 0.00 0.00 -0.14 -0.04 0.88 0.70 2kcpA12 ARG 89 H 0.01 0.22 0.07 -0.55 8.46 8.21 2kcpA12 ARG 89 HA -0.06 0.00 0.79 -0.75 4.34 4.32 2kcpA12 ARG 89 HB2 0.06 0.00 0.12 -0.04 1.90 2.04 2kcpA12 ARG 89 HB3 -0.28 0.10 0.00 -0.04 1.80 1.59 2kcpA12 ARG 89 HG2 0.00 -0.02 -0.36 -0.04 1.67 1.25 2kcpA12 ARG 89 HG3 -0.02 0.01 -0.04 -0.04 1.67 1.59 2kcpA12 ARG 89 HD2 -0.16 -0.01 0.07 -0.04 3.22 3.09 2kcpA12 ARG 89 HD3 -0.06 0.10 0.33 -0.04 3.22 3.55 2kcpA12 GLU 90 H -0.05 0.06 0.09 -0.55 8.60 8.15 2kcpA12 GLU 90 HA -0.01 0.23 0.83 -0.75 4.29 4.59 2kcpA12 GLU 90 HB2 -0.02 -0.05 0.01 -0.04 2.09 1.99 2kcpA12 GLU 90 HB3 -0.01 0.04 0.06 -0.04 1.99 2.04 2kcpA12 GLU 90 HG2 -0.01 -0.10 -0.22 -0.04 2.34 1.97 2kcpA12 GLU 90 HG3 -0.01 -0.01 -0.08 -0.04 2.34 2.21 2kcpA12 LEU 91 H -0.10 -0.10 0.05 -0.55 8.37 7.67 2kcpA12 LEU 91 HA -0.05 0.20 0.71 -0.75 4.35 4.45 2kcpA12 LEU 91 HB2 -0.10 0.03 0.07 -0.04 1.64 1.60 2kcpA12 LEU 91 HB3 -0.06 -0.07 0.17 -0.04 1.64 1.64 2kcpA12 LEU 91 HG -0.03 -0.12 -0.05 -0.04 1.64 1.40 2kcpA12 LEU 91 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.90 2kcpA12 LEU 91 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 2kcpA12 GLU 92 H -0.10 0.07 0.11 -0.55 8.60 8.13 2kcpA12 GLU 92 HA -0.05 0.07 0.32 -0.75 4.29 3.88 2kcpA12 GLU 92 HB2 -0.02 0.03 0.08 -0.04 2.09 2.13 2kcpA12 GLU 92 HB3 -0.17 -0.03 0.05 -0.04 1.99 1.80 2kcpA12 GLU 92 HG2 -0.07 -0.01 -0.60 -0.04 2.34 1.62 2kcpA12 GLU 92 HG3 0.07 0.03 -0.05 -0.04 2.34 2.34 2kcpA12 HIS 93 H 0.11 0.15 0.10 -0.55 8.41 8.23 2kcpA12 HIS 93 HA -0.12 0.12 0.82 -0.75 4.63 4.70 2kcpA12 HIS 93 HB2 -0.06 -0.02 0.17 -0.04 3.26 3.31 2kcpA12 HIS 93 HB3 -0.05 0.04 0.02 -0.04 3.20 3.18 2kcpA12 HIS 93 HD2 -0.03 -0.00 -0.01 -0.04 6.97 6.88 2kcpA12 HIS 93 HE1 -0.03 0.05 -0.04 -0.04 7.75 7.68 2kcpA12 HIS 94 H -0.18 0.21 0.02 -0.55 8.41 7.91 2kcpA12 HIS 94 HA 0.14 -0.02 0.19 -0.75 4.63 4.19 2kcpA12 HIS 94 HB2 0.07 0.02 0.12 -0.04 3.26 3.43 2kcpA12 HIS 94 HB3 0.06 -0.01 -0.01 -0.04 3.20 3.19 2kcpA12 HIS 94 HD2 0.01 0.01 0.04 -0.04 6.97 6.99 2kcpA12 HIS 94 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.66 2kcpA12 HIS 95 H 0.16 0.14 0.05 -0.55 8.41 8.21 2kcpA12 HIS 95 HA 0.12 0.11 0.60 -0.75 4.63 4.71 2kcpA12 HIS 95 HB2 0.07 -0.04 0.05 -0.04 3.26 3.31 2kcpA12 HIS 95 HB3 0.08 0.11 -0.18 -0.04 3.20 3.17 2kcpA12 HIS 95 HD2 0.04 -0.03 0.05 -0.04 6.97 6.98 2kcpA12 HIS 95 HE1 0.05 -0.04 0.04 -0.04 7.75 7.76 2kcpA12 HIS 96 H 0.17 0.18 -0.03 -0.55 8.41 8.19 2kcpA12 HIS 96 HA -0.03 0.16 0.92 -0.75 4.63 4.93 2kcpA12 HIS 96 HB2 -0.01 -0.03 0.02 -0.04 3.26 3.21 2kcpA12 HIS 96 HB3 0.02 -0.01 0.12 -0.04 3.20 3.28 2kcpA12 HIS 96 HD2 0.03 -0.05 -0.23 -0.04 6.97 6.67 2kcpA12 HIS 96 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 2kcpA12 HIS 97 H -0.08 0.18 0.04 -0.55 8.41 8.00 2kcpA12 HIS 97 HA 0.01 -0.03 0.33 -0.75 4.63 4.18 2kcpA12 HIS 97 HB2 -0.03 0.01 0.08 -0.04 3.26 3.28 2kcpA12 HIS 97 HB3 -0.13 0.02 0.12 -0.04 3.20 3.16 2kcpA12 HIS 97 HD2 -0.07 0.07 -0.16 -0.04 6.97 6.76 2kcpA12 HIS 97 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.70 2kcpA12 HIS 98 H -0.25 0.08 0.12 -0.55 8.41 7.82 2kcpA12 HIS 98 HA -0.10 0.20 0.56 -0.75 4.63 4.55 2kcpA12 HIS 98 HB2 -0.05 0.06 0.05 -0.04 3.26 3.29 2kcpA12 HIS 98 HB3 -0.16 -0.01 0.11 -0.04 3.20 3.10 2kcpA12 HIS 98 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 2kcpA12 HIS 98 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69