============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 3 0.900 11.652 -30.056 4.484 -99.200 -91.000 HIS 4 0.900 16.027 -25.289 -0.312 -99.200 -91.000 HIS 5 0.900 12.131 -20.697 5.642 -99.200 -91.000 HIS 6 0.900 12.673 -18.610 0.145 -99.200 -91.000 HIS 7 0.900 4.954 -21.930 0.467 -99.200 -91.000 HIS 8 0.900 5.201 -16.504 -8.089 -99.200 -91.000 HIS 10 0.900 -2.886 -19.484 -1.182 -99.200 -91.000 HIS 23 0.900 5.694 -2.388 -5.457 -99.200 -91.000 TYR 60 0.840 -6.726 5.384 -3.103 -99.200 -91.000 HIS 68 0.900 3.085 13.016 5.315 -99.200 -91.000 PHE 74 1.000 0.687 1.884 1.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krkA12 MET 1 HA -0.01 -0.02 0.17 -0.75 4.52 3.90 2krkA12 MET 1 HB2 -0.00 0.00 0.04 -0.04 2.15 2.16 2krkA12 MET 1 HB3 -0.01 -0.05 0.03 -0.04 2.03 1.96 2krkA12 MET 1 HG2 0.04 -0.02 -0.19 -0.04 2.63 2.42 2krkA12 MET 1 HG3 0.04 0.00 0.01 -0.04 2.56 2.57 2krkA12 MET 1 HE3 0.02 -0.00 -0.02 -0.04 2.10 2.06 2krkA12 GLY 2 H -0.07 0.15 0.07 -0.55 8.43 8.03 2krkA12 GLY 2 HA2 -0.03 -0.02 0.42 -0.51 4.01 3.87 2krkA12 GLY 2 HA3 -0.12 -0.01 0.31 -0.51 4.01 3.69 2krkA12 HIS 3 H 0.05 0.11 0.24 -0.55 8.41 8.27 2krkA12 HIS 3 HA -0.16 0.18 0.85 -0.75 4.63 4.74 2krkA12 HIS 3 HB2 -0.02 -0.03 0.12 -0.04 3.26 3.29 2krkA12 HIS 3 HB3 -0.01 -0.03 -0.05 -0.04 3.20 3.07 2krkA12 HIS 3 HD2 0.01 -0.03 -0.02 -0.04 6.97 6.88 2krkA12 HIS 3 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.68 2krkA12 HIS 4 H -0.01 0.21 0.09 -0.55 8.41 8.15 2krkA12 HIS 4 HA -0.07 0.15 0.81 -0.75 4.63 4.76 2krkA12 HIS 4 HB2 0.01 0.01 0.22 -0.04 3.26 3.45 2krkA12 HIS 4 HB3 0.02 0.00 0.04 -0.04 3.20 3.22 2krkA12 HIS 4 HD2 -0.03 0.01 0.03 -0.04 6.97 6.94 2krkA12 HIS 4 HE1 -0.00 -0.01 -0.08 -0.04 7.75 7.61 2krkA12 HIS 5 H -0.21 0.25 0.01 -0.55 8.41 7.92 2krkA12 HIS 5 HA 0.02 0.11 0.34 -0.75 4.63 4.35 2krkA12 HIS 5 HB2 -0.00 -0.01 0.11 -0.04 3.26 3.32 2krkA12 HIS 5 HB3 -0.01 0.02 0.04 -0.04 3.20 3.21 2krkA12 HIS 5 HD2 -0.04 0.12 0.08 -0.04 6.97 7.09 2krkA12 HIS 5 HE1 -0.05 -0.02 0.04 -0.04 7.75 7.68 2krkA12 HIS 6 H 0.01 0.64 0.40 -0.55 8.41 8.92 2krkA12 HIS 6 HA 0.09 0.10 0.71 -0.75 4.63 4.78 2krkA12 HIS 6 HB2 -0.03 0.05 -0.02 -0.04 3.26 3.22 2krkA12 HIS 6 HB3 0.01 -0.05 -0.02 -0.04 3.20 3.10 2krkA12 HIS 6 HD2 0.02 -0.04 0.06 -0.04 6.97 6.96 2krkA12 HIS 6 HE1 -0.07 0.00 -0.08 -0.04 7.75 7.56 2krkA12 HIS 7 H 0.26 0.16 0.05 -0.55 8.41 8.33 2krkA12 HIS 7 HA 0.12 0.10 0.78 -0.75 4.63 4.88 2krkA12 HIS 7 HB2 0.10 -0.13 -0.02 -0.04 3.26 3.17 2krkA12 HIS 7 HB3 0.10 0.32 -0.19 -0.04 3.20 3.39 2krkA12 HIS 7 HD2 0.06 0.02 0.09 -0.04 6.97 7.09 2krkA12 HIS 7 HE1 0.06 -0.05 -0.04 -0.04 7.75 7.67 2krkA12 HIS 8 H 0.18 0.19 0.09 -0.55 8.41 8.32 2krkA12 HIS 8 HA 0.06 0.11 0.68 -0.75 4.63 4.73 2krkA12 HIS 8 HB2 0.02 0.02 0.08 -0.04 3.26 3.34 2krkA12 HIS 8 HB3 0.04 0.02 0.07 -0.04 3.20 3.29 2krkA12 HIS 8 HD2 0.02 0.01 0.06 -0.04 6.97 7.00 2krkA12 HIS 8 HE1 0.02 0.02 -0.00 -0.04 7.75 7.74 2krkA12 SER 9 H 0.20 0.05 -0.03 -0.55 8.46 8.13 2krkA12 SER 9 HA 0.05 0.11 0.82 -0.75 4.49 4.72 2krkA12 SER 9 HB2 0.23 0.06 0.00 -0.04 3.95 4.20 2krkA12 SER 9 HB3 0.14 -0.01 0.04 -0.04 3.93 4.06 2krkA12 HIS 10 H 0.02 0.13 0.03 -0.55 8.41 8.05 2krkA12 HIS 10 HA -0.01 0.11 0.25 -0.75 4.63 4.22 2krkA12 HIS 10 HB2 -0.02 0.17 0.11 -0.04 3.26 3.47 2krkA12 HIS 10 HB3 -0.05 -0.03 0.11 -0.04 3.20 3.19 2krkA12 HIS 10 HD2 0.02 -0.13 -0.18 -0.04 6.97 6.64 2krkA12 HIS 10 HE1 -0.00 0.01 -0.00 -0.04 7.75 7.71 2krkA12 PRO 11 HA 0.10 0.09 0.44 -0.51 4.44 4.56 2krkA12 PRO 11 HB2 0.04 -0.05 -0.06 -0.04 2.28 2.17 2krkA12 PRO 11 HB3 0.05 0.15 0.02 -0.04 2.02 2.20 2krkA12 PRO 11 HG2 -0.00 0.16 0.06 -0.04 2.03 2.19 2krkA12 PRO 11 HG3 -0.02 -0.16 0.07 -0.04 2.03 1.88 2krkA12 PRO 11 HD2 -0.05 0.16 -0.19 -0.04 3.68 3.56 2krkA12 PRO 11 HD3 -0.03 0.01 -0.09 -0.04 3.65 3.50 2krkA12 ASN 12 H 0.07 0.10 0.15 -0.55 8.53 8.31 2krkA12 ASN 12 HA 0.02 0.16 0.37 -0.75 4.76 4.55 2krkA12 ASN 12 HB2 0.04 0.15 0.13 -0.04 2.88 3.15 2krkA12 ASN 12 HB3 0.07 -0.04 0.12 -0.04 2.79 2.90 2krkA12 ASN 12 HD21 0.01 0.13 0.10 -0.04 7.03 7.23 2krkA12 ASN 12 HD22 0.01 0.03 0.08 -0.04 7.74 7.82 2krkA12 GLU 13 H 0.01 0.19 0.16 -0.55 8.60 8.42 2krkA12 GLU 13 HA 0.01 0.19 0.39 -0.75 4.29 4.12 2krkA12 GLU 13 HB2 0.00 0.12 0.12 -0.04 2.09 2.29 2krkA12 GLU 13 HB3 0.01 -0.09 0.16 -0.04 1.99 2.03 2krkA12 GLU 13 HG2 0.00 -0.05 -0.28 -0.04 2.34 1.97 2krkA12 GLU 13 HG3 -0.00 0.07 -0.04 -0.04 2.34 2.33 2krkA12 GLU 14 H 0.02 0.13 -0.07 -0.55 8.60 8.14 2krkA12 GLU 14 HA 0.02 0.06 0.34 -0.75 4.29 3.96 2krkA12 GLU 14 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 2krkA12 GLU 14 HB3 0.04 -0.01 0.04 -0.04 1.99 2.02 2krkA12 GLU 14 HG2 0.04 0.02 -0.19 -0.04 2.34 2.17 2krkA12 GLU 14 HG3 0.02 0.00 0.03 -0.04 2.34 2.35 2krkA12 ALA 15 H 0.05 0.05 -0.49 -0.55 8.40 7.46 2krkA12 ALA 15 HA 0.06 0.07 0.39 -0.75 4.34 4.11 2krkA12 ALA 15 HB3 0.08 0.05 0.05 -0.04 1.41 1.55 2krkA12 ARG 16 H 0.03 0.67 -0.07 -0.55 8.46 8.54 2krkA12 ARG 16 HA 0.03 0.01 0.48 -0.75 4.34 4.10 2krkA12 ARG 16 HB2 0.01 -0.06 0.01 -0.04 1.90 1.82 2krkA12 ARG 16 HB3 0.01 0.11 0.03 -0.04 1.80 1.91 2krkA12 ARG 16 HG2 0.01 0.11 0.18 -0.04 1.67 1.94 2krkA12 ARG 16 HG3 0.01 -0.08 -0.08 -0.04 1.67 1.48 2krkA12 ARG 16 HD2 0.00 -0.01 0.07 -0.04 3.22 3.24 2krkA12 ARG 16 HD3 0.00 -0.04 0.04 -0.04 3.22 3.18 2krkA12 LEU 17 H 0.01 0.68 -0.15 -0.55 8.37 8.37 2krkA12 LEU 17 HA -0.01 -0.00 0.41 -0.75 4.35 3.99 2krkA12 LEU 17 HB2 -0.01 -0.00 0.01 -0.04 1.64 1.60 2krkA12 LEU 17 HB3 0.01 0.13 0.14 -0.04 1.64 1.88 2krkA12 LEU 17 HG -0.01 0.04 -0.30 -0.04 1.64 1.32 2krkA12 LEU 17 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.71 2krkA12 LEU 17 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 2krkA12 ASP 18 H 0.02 0.46 -0.31 -0.55 8.40 8.03 2krkA12 ASP 18 HA 0.01 0.01 0.37 -0.75 4.63 4.26 2krkA12 ASP 18 HB2 0.02 0.10 0.16 -0.04 2.71 2.96 2krkA12 ASP 18 HB3 0.03 0.13 0.11 -0.04 2.70 2.92 2krkA12 ILE 19 H 0.04 0.30 -0.33 -0.55 8.25 7.70 2krkA12 ILE 19 HA 0.05 0.03 0.42 -0.75 4.18 3.93 2krkA12 ILE 19 HB 0.08 0.16 0.13 -0.04 1.89 2.22 2krkA12 ILE 19 HG12 0.05 -0.03 0.05 -0.04 1.49 1.53 2krkA12 ILE 19 HG13 0.05 0.20 0.18 -0.04 1.21 1.60 2krkA12 ILE 19 HG23 0.22 -0.02 -0.06 -0.04 0.93 1.03 2krkA12 ILE 19 HD13 0.04 -0.03 0.04 -0.04 0.88 0.89 2krkA12 LEU 20 H 0.06 0.46 -0.12 -0.55 8.37 8.22 2krkA12 LEU 20 HA 0.14 0.01 0.41 -0.75 4.35 4.16 2krkA12 LEU 20 HB2 -0.04 0.16 0.16 -0.04 1.64 1.88 2krkA12 LEU 20 HB3 -0.15 -0.07 -0.00 -0.04 1.64 1.38 2krkA12 LEU 20 HG 0.03 0.09 0.03 -0.04 1.64 1.74 2krkA12 LEU 20 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.75 2krkA12 LEU 20 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 2krkA12 LYS 21 H 0.01 0.59 -0.19 -0.55 8.42 8.28 2krkA12 LYS 21 HA -0.00 -0.01 0.43 -0.75 4.32 3.99 2krkA12 LYS 21 HB2 0.00 0.17 0.21 -0.04 1.87 2.21 2krkA12 LYS 21 HB3 -0.00 -0.02 0.01 -0.04 1.79 1.74 2krkA12 LYS 21 HG2 -0.02 -0.04 -0.00 -0.04 1.46 1.36 2krkA12 LYS 21 HG3 -0.02 0.04 0.01 -0.04 1.46 1.44 2krkA12 LYS 21 HD2 -0.01 -0.08 -0.14 -0.04 1.69 1.42 2krkA12 LYS 21 HD3 0.00 -0.04 -0.32 -0.04 1.68 1.28 2krkA12 LYS 21 HE2 -0.00 0.06 0.00 -0.04 2.99 3.01 2krkA12 LYS 21 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.91 2krkA12 ILE 22 H 0.01 0.65 -0.05 -0.55 8.25 8.31 2krkA12 ILE 22 HA -0.03 0.00 0.32 -0.75 4.18 3.72 2krkA12 ILE 22 HB -0.13 0.08 0.19 -0.04 1.89 1.99 2krkA12 ILE 22 HG12 -0.04 -0.05 0.04 -0.04 1.49 1.40 2krkA12 ILE 22 HG13 -0.02 0.29 0.12 -0.04 1.21 1.56 2krkA12 ILE 22 HG23 -0.17 -0.01 -0.10 -0.04 0.93 0.60 2krkA12 ILE 22 HD13 -0.04 -0.04 -0.05 -0.04 0.88 0.72 2krkA12 HIS 23 H 0.08 0.52 -0.16 -0.55 8.41 8.30 2krkA12 HIS 23 HA 0.04 0.05 0.44 -0.75 4.63 4.40 2krkA12 HIS 23 HB2 0.09 0.05 0.12 -0.04 3.26 3.48 2krkA12 HIS 23 HB3 0.07 -0.03 -0.01 -0.04 3.20 3.18 2krkA12 HIS 23 HD2 0.02 0.01 -0.00 -0.04 6.97 6.96 2krkA12 HIS 23 HE1 0.02 -0.05 -0.04 -0.04 7.75 7.64 2krkA12 SER 24 H 0.15 0.48 -0.18 -0.55 8.46 8.37 2krkA12 SER 24 HA 0.20 -0.00 0.30 -0.75 4.49 4.23 2krkA12 SER 24 HB2 0.14 -0.08 0.01 -0.04 3.95 3.98 2krkA12 SER 24 HB3 0.18 -0.04 0.09 -0.04 3.93 4.12 2krkA12 ARG 25 H 0.05 0.39 -0.35 -0.55 8.46 8.00 2krkA12 ARG 25 HA 0.03 0.01 0.35 -0.75 4.34 3.99 2krkA12 ARG 25 HB2 0.01 0.16 0.06 -0.04 1.90 2.09 2krkA12 ARG 25 HB3 0.01 -0.07 0.06 -0.04 1.80 1.77 2krkA12 ARG 25 HG2 0.01 -0.09 0.03 -0.04 1.67 1.58 2krkA12 ARG 25 HG3 0.02 0.46 0.09 -0.04 1.67 2.20 2krkA12 ARG 25 HD2 -0.01 0.03 0.00 -0.04 3.22 3.21 2krkA12 ARG 25 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 2krkA12 LYS 26 H 0.06 0.32 -0.53 -0.55 8.42 7.71 2krkA12 LYS 26 HA 0.03 0.05 0.53 -0.75 4.32 4.18 2krkA12 LYS 26 HB2 0.05 0.13 0.08 -0.04 1.87 2.09 2krkA12 LYS 26 HB3 0.03 -0.07 0.13 -0.04 1.79 1.84 2krkA12 LYS 26 HG2 0.02 0.02 -0.01 -0.04 1.46 1.45 2krkA12 LYS 26 HG3 0.03 -0.03 0.05 -0.04 1.46 1.47 2krkA12 LYS 26 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 2krkA12 LYS 26 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 2krkA12 LYS 26 HE2 0.02 0.06 0.04 -0.04 2.99 3.07 2krkA12 LYS 26 HE3 0.01 0.01 -0.12 -0.04 2.99 2.85 2krkA12 MET 27 H 0.06 0.52 -0.31 -0.55 8.47 8.19 2krkA12 MET 27 HA 0.04 0.14 0.88 -0.75 4.52 4.83 2krkA12 MET 27 HB2 0.08 0.02 0.03 -0.04 2.15 2.24 2krkA12 MET 27 HB3 0.05 -0.04 0.14 -0.04 2.03 2.14 2krkA12 MET 27 HG2 0.02 0.06 -0.08 -0.04 2.63 2.59 2krkA12 MET 27 HG3 0.05 -0.03 -0.29 -0.04 2.56 2.25 2krkA12 MET 27 HE3 0.04 0.01 -0.06 -0.04 2.10 2.05 2krkA12 ASN 28 H 0.06 0.17 0.20 -0.55 8.53 8.41 2krkA12 ASN 28 HA 0.06 0.11 0.72 -0.75 4.76 4.89 2krkA12 ASN 28 HB2 0.11 0.21 0.17 -0.04 2.88 3.34 2krkA12 ASN 28 HB3 0.10 -0.06 -0.00 -0.04 2.79 2.79 2krkA12 ASN 28 HD21 0.05 0.34 0.25 -0.04 7.03 7.63 2krkA12 ASN 28 HD22 0.04 -0.05 0.08 -0.04 7.74 7.76 2krkA12 LEU 29 H 0.06 0.20 0.19 -0.55 8.37 8.27 2krkA12 LEU 29 HA 0.14 0.16 0.97 -0.75 4.35 4.86 2krkA12 LEU 29 HB2 0.04 -0.00 0.02 -0.04 1.64 1.65 2krkA12 LEU 29 HB3 0.06 -0.02 0.03 -0.04 1.64 1.67 2krkA12 LEU 29 HG 0.08 0.23 -0.25 -0.04 1.64 1.65 2krkA12 LEU 29 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 2krkA12 LEU 29 HD23 0.18 0.01 -0.14 -0.04 0.89 0.90 2krkA12 THR 30 H 0.12 0.53 0.17 -0.55 8.28 8.55 2krkA12 THR 30 HA -0.30 0.10 0.58 -0.75 4.39 4.02 2krkA12 THR 30 HB 0.16 0.09 -0.01 -0.04 4.32 4.52 2krkA12 THR 30 HG23 0.07 0.01 -0.04 -0.04 1.22 1.22 2krkA12 ARG 31 H -0.12 0.13 0.13 -0.55 8.46 8.05 2krkA12 ARG 31 HA -0.04 0.14 0.25 -0.75 4.34 3.93 2krkA12 ARG 31 HB2 -0.04 -0.07 0.12 -0.04 1.90 1.87 2krkA12 ARG 31 HB3 -0.03 0.05 0.05 -0.04 1.80 1.83 2krkA12 ARG 31 HG2 -0.10 -0.05 0.14 -0.04 1.67 1.62 2krkA12 ARG 31 HG3 -0.05 0.03 0.06 -0.04 1.67 1.67 2krkA12 ARG 31 HD2 -0.04 0.01 0.04 -0.04 3.22 3.20 2krkA12 ARG 31 HD3 -0.06 0.05 0.02 -0.04 3.22 3.19 2krkA12 GLY 32 H -0.02 0.03 -0.22 -0.55 8.43 7.68 2krkA12 GLY 32 HA2 -0.01 0.25 0.74 -0.51 4.01 4.48 2krkA12 GLY 32 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.80 2krkA12 ILE 33 H -0.01 0.50 -0.42 -0.55 8.25 7.78 2krkA12 ILE 33 HA 0.02 -0.09 0.59 -0.75 4.18 3.94 2krkA12 ILE 33 HB 0.04 0.04 0.05 -0.04 1.89 1.98 2krkA12 ILE 33 HG12 -0.12 -0.06 -0.42 -0.04 1.49 0.85 2krkA12 ILE 33 HG13 0.03 -0.19 -0.23 -0.04 1.21 0.79 2krkA12 ILE 33 HG23 -0.01 0.05 0.04 -0.04 0.93 0.96 2krkA12 ILE 33 HD13 0.05 0.05 -0.20 -0.04 0.88 0.74 2krkA12 ASN 34 H -0.01 0.15 0.17 -0.55 8.53 8.29 2krkA12 ASN 34 HA -0.04 0.16 0.72 -0.75 4.76 4.86 2krkA12 ASN 34 HB2 -0.01 0.15 0.07 -0.04 2.88 3.05 2krkA12 ASN 34 HB3 -0.01 -0.01 0.24 -0.04 2.79 2.96 2krkA12 ASN 34 HD21 -0.01 0.10 0.03 -0.04 7.03 7.11 2krkA12 ASN 34 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 2krkA12 LEU 35 H -0.09 0.39 0.12 -0.55 8.37 8.25 2krkA12 LEU 35 HA -0.20 0.13 0.58 -0.75 4.35 4.10 2krkA12 LEU 35 HB2 -0.11 0.04 0.04 -0.04 1.64 1.57 2krkA12 LEU 35 HB3 -0.18 0.02 0.05 -0.04 1.64 1.48 2krkA12 LEU 35 HG -0.21 0.06 -0.15 -0.04 1.64 1.30 2krkA12 LEU 35 HD13 -0.15 0.01 -0.19 -0.04 0.93 0.57 2krkA12 LEU 35 HD23 -0.80 0.00 -0.14 -0.04 0.89 -0.09 2krkA12 ARG 36 H -0.05 0.10 -0.13 -0.55 8.46 7.83 2krkA12 ARG 36 HA -0.03 0.12 0.39 -0.75 4.34 4.07 2krkA12 ARG 36 HB2 -0.02 0.05 0.07 -0.04 1.90 1.96 2krkA12 ARG 36 HB3 -0.02 -0.02 0.04 -0.04 1.80 1.76 2krkA12 ARG 36 HG2 -0.01 0.02 -0.19 -0.04 1.67 1.45 2krkA12 ARG 36 HG3 -0.01 -0.01 -0.02 -0.04 1.67 1.59 2krkA12 ARG 36 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 2krkA12 ARG 36 HD3 -0.01 0.02 -0.06 -0.04 3.22 3.14 2krkA12 LYS 37 H -0.02 0.09 -0.19 -0.55 8.42 7.75 2krkA12 LYS 37 HA -0.00 0.10 0.38 -0.75 4.32 4.04 2krkA12 LYS 37 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 2krkA12 LYS 37 HB3 -0.00 0.07 0.01 -0.04 1.79 1.83 2krkA12 LYS 37 HG2 0.00 0.02 0.03 -0.04 1.46 1.47 2krkA12 LYS 37 HG3 0.01 0.02 -0.01 -0.04 1.46 1.43 2krkA12 LYS 37 HD2 0.01 -0.01 -0.36 -0.04 1.69 1.29 2krkA12 LYS 37 HD3 0.01 0.05 -0.07 -0.04 1.68 1.62 2krkA12 LYS 37 HE2 0.02 -0.02 -0.11 -0.04 2.99 2.84 2krkA12 LYS 37 HE3 0.03 0.01 -0.12 -0.04 2.99 2.87 2krkA12 ILE 38 H -0.03 0.10 -0.53 -0.55 8.25 7.25 2krkA12 ILE 38 HA 0.02 0.06 0.34 -0.75 4.18 3.85 2krkA12 ILE 38 HB -0.07 0.21 0.10 -0.04 1.89 2.09 2krkA12 ILE 38 HG12 -0.05 0.10 0.13 -0.04 1.49 1.63 2krkA12 ILE 38 HG13 -0.09 -0.02 0.02 -0.04 1.21 1.07 2krkA12 ILE 38 HG23 0.08 0.00 -0.17 -0.04 0.93 0.81 2krkA12 ILE 38 HD13 0.09 -0.00 -0.08 -0.04 0.88 0.85 2krkA12 ALA 39 H -0.02 0.40 -0.17 -0.55 8.40 8.06 2krkA12 ALA 39 HA -0.00 0.04 0.36 -0.75 4.34 3.99 2krkA12 ALA 39 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2krkA12 GLU 40 H -0.00 0.36 -0.36 -0.55 8.60 8.05 2krkA12 GLU 40 HA -0.00 0.06 0.54 -0.75 4.29 4.13 2krkA12 GLU 40 HB2 -0.00 0.09 0.14 -0.04 2.09 2.28 2krkA12 GLU 40 HB3 0.00 -0.01 -0.02 -0.04 1.99 1.92 2krkA12 GLU 40 HG2 -0.00 -0.02 -0.03 -0.04 2.34 2.25 2krkA12 GLU 40 HG3 -0.00 -0.05 -0.03 -0.04 2.34 2.22 2krkA12 LEU 41 H 0.01 0.34 -0.23 -0.55 8.37 7.94 2krkA12 LEU 41 HA 0.01 0.04 0.44 -0.75 4.35 4.08 2krkA12 LEU 41 HB2 0.02 0.11 0.08 -0.04 1.64 1.81 2krkA12 LEU 41 HB3 0.02 -0.05 0.09 -0.04 1.64 1.66 2krkA12 LEU 41 HG 0.01 0.28 0.04 -0.04 1.64 1.94 2krkA12 LEU 41 HD13 0.03 -0.04 -0.03 -0.04 0.93 0.85 2krkA12 LEU 41 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 2krkA12 MET 42 H 0.00 0.17 -0.86 -0.55 8.47 7.24 2krkA12 MET 42 HA -0.00 0.16 0.70 -0.75 4.52 4.63 2krkA12 MET 42 HB2 -0.00 0.12 0.18 -0.04 2.15 2.41 2krkA12 MET 42 HB3 -0.01 -0.10 -0.00 -0.04 2.03 1.87 2krkA12 MET 42 HG2 0.02 0.29 -0.09 -0.04 2.63 2.80 2krkA12 MET 42 HG3 0.01 -0.11 -0.11 -0.04 2.56 2.31 2krkA12 MET 42 HE3 0.00 -0.02 -0.20 -0.04 2.10 1.84 2krkA12 PRO 43 HA -0.01 0.04 0.46 -0.51 4.44 4.43 2krkA12 PRO 43 HB2 -0.01 0.01 0.05 -0.04 2.28 2.28 2krkA12 PRO 43 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 2krkA12 PRO 43 HG2 -0.02 0.00 0.14 -0.04 2.03 2.11 2krkA12 PRO 43 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 2krkA12 PRO 43 HD2 -0.01 0.05 0.24 -0.04 3.68 3.93 2krkA12 PRO 43 HD3 -0.00 0.31 -0.04 -0.04 3.65 3.88 2krkA12 GLY 44 H -0.03 0.22 0.23 -0.55 8.43 8.30 2krkA12 GLY 44 HA2 -0.12 0.02 0.30 -0.51 4.01 3.69 2krkA12 GLY 44 HA3 -0.23 0.02 0.32 -0.51 4.01 3.61 2krkA12 ALA 45 H -0.06 0.19 -0.68 -0.55 8.40 7.31 2krkA12 ALA 45 HA -0.08 0.05 0.46 -0.75 4.34 4.02 2krkA12 ALA 45 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 2krkA12 SER 46 H -0.07 0.10 0.23 -0.55 8.46 8.18 2krkA12 SER 46 HA -0.06 0.26 0.67 -0.75 4.49 4.61 2krkA12 SER 46 HB2 -0.15 0.00 0.27 -0.04 3.95 4.03 2krkA12 SER 46 HB3 -0.11 0.11 0.19 -0.04 3.93 4.08 2krkA12 GLY 47 H -0.06 0.27 0.19 -0.55 8.43 8.29 2krkA12 GLY 47 HA2 0.02 0.08 0.38 -0.51 4.01 3.98 2krkA12 GLY 47 HA3 0.02 0.12 0.34 -0.51 4.01 3.98 2krkA12 ALA 48 H -0.03 0.06 -0.36 -0.55 8.40 7.52 2krkA12 ALA 48 HA 0.00 0.12 0.46 -0.75 4.34 4.17 2krkA12 ALA 48 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 2krkA12 GLU 49 H -0.02 0.15 -0.14 -0.55 8.60 8.04 2krkA12 GLU 49 HA -0.02 0.13 0.48 -0.75 4.29 4.12 2krkA12 GLU 49 HB2 -0.02 0.06 0.02 -0.04 2.09 2.10 2krkA12 GLU 49 HB3 -0.02 0.07 -0.01 -0.04 1.99 1.99 2krkA12 GLU 49 HG2 -0.04 -0.17 0.12 -0.04 2.34 2.21 2krkA12 GLU 49 HG3 -0.03 0.10 0.04 -0.04 2.34 2.41 2krkA12 VAL 50 H -0.01 0.49 -0.12 -0.55 8.24 8.05 2krkA12 VAL 50 HA 0.01 0.03 0.33 -0.75 4.13 3.74 2krkA12 VAL 50 HB 0.03 0.04 0.03 -0.04 2.12 2.17 2krkA12 VAL 50 HG13 0.05 0.00 -0.13 -0.04 0.97 0.85 2krkA12 VAL 50 HG23 0.01 0.07 -0.12 -0.04 0.95 0.87 2krkA12 LYS 51 H -0.03 0.43 -0.45 -0.55 8.42 7.81 2krkA12 LYS 51 HA -0.36 0.01 0.42 -0.75 4.32 3.63 2krkA12 LYS 51 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 2krkA12 LYS 51 HB3 -0.04 0.23 0.15 -0.04 1.79 2.09 2krkA12 LYS 51 HG2 -0.07 -0.01 -0.25 -0.04 1.46 1.10 2krkA12 LYS 51 HG3 -0.07 -0.03 0.01 -0.04 1.46 1.33 2krkA12 LYS 51 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 2krkA12 LYS 51 HD3 0.04 -0.02 0.00 -0.04 1.68 1.65 2krkA12 LYS 51 HE2 -0.00 0.05 0.09 -0.04 2.99 3.08 2krkA12 LYS 51 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2krkA12 GLY 52 H -0.05 0.35 -0.21 -0.55 8.43 7.97 2krkA12 GLY 52 HA2 -0.07 0.02 0.45 -0.51 4.01 3.90 2krkA12 GLY 52 HA3 -0.05 0.10 0.33 -0.51 4.01 3.88 2krkA12 VAL 53 H -0.04 0.46 -0.24 -0.55 8.24 7.87 2krkA12 VAL 53 HA -0.02 0.00 0.32 -0.75 4.13 3.68 2krkA12 VAL 53 HB 0.06 0.12 0.13 -0.04 2.12 2.39 2krkA12 VAL 53 HG13 0.20 -0.01 -0.11 -0.04 0.97 1.01 2krkA12 VAL 53 HG23 0.03 0.07 -0.12 -0.04 0.95 0.89 2krkA12 CYS 54 H -0.05 0.64 -0.05 -0.55 8.50 8.50 2krkA12 CYS 54 HA -0.04 -0.04 0.36 -0.75 4.58 4.10 2krkA12 CYS 54 HB2 0.07 -0.02 0.00 -0.04 2.97 2.99 2krkA12 CYS 54 HB3 0.04 -0.00 0.09 -0.04 2.97 3.05 2krkA12 THR 55 H -0.15 0.46 -0.35 -0.55 8.28 7.69 2krkA12 THR 55 HA -0.12 0.04 0.45 -0.75 4.39 4.01 2krkA12 THR 55 HB -0.12 0.09 0.18 -0.04 4.32 4.43 2krkA12 THR 55 HG23 -0.09 -0.02 -0.08 -0.04 1.22 0.99 2krkA12 GLU 56 H -0.19 0.68 0.01 -0.55 8.60 8.56 2krkA12 GLU 56 HA -0.41 0.01 0.43 -0.75 4.29 3.57 2krkA12 GLU 56 HB2 -0.22 0.06 0.21 -0.04 2.09 2.11 2krkA12 GLU 56 HB3 -0.56 -0.04 0.04 -0.04 1.99 1.39 2krkA12 GLU 56 HG2 -0.13 0.20 0.14 -0.04 2.34 2.51 2krkA12 GLU 56 HG3 -0.08 -0.02 0.06 -0.04 2.34 2.26 2krkA12 ALA 57 H -0.35 0.66 -0.17 -0.55 8.40 8.00 2krkA12 ALA 57 HA -0.17 -0.02 0.29 -0.75 4.34 3.69 2krkA12 ALA 57 HB3 -0.88 0.02 -0.02 -0.04 1.41 0.49 2krkA12 GLY 58 H -0.28 0.51 -0.26 -0.55 8.43 7.85 2krkA12 GLY 58 HA2 -0.11 -0.01 0.48 -0.51 4.01 3.85 2krkA12 GLY 58 HA3 -0.12 0.14 0.31 -0.51 4.01 3.83 2krkA12 MET 59 H -0.26 0.50 -0.15 -0.55 8.47 8.01 2krkA12 MET 59 HA -0.10 0.01 0.43 -0.75 4.52 4.11 2krkA12 MET 59 HB2 -0.41 0.13 0.17 -0.04 2.15 2.01 2krkA12 MET 59 HB3 -0.14 -0.05 0.05 -0.04 2.03 1.85 2krkA12 MET 59 HG2 -0.17 0.20 0.07 -0.04 2.63 2.69 2krkA12 MET 59 HG3 -0.18 -0.06 -0.04 -0.04 2.56 2.23 2krkA12 MET 59 HE3 -0.06 -0.01 -0.02 -0.04 2.10 1.97 2krkA12 TYR 60 H -0.38 0.59 -0.19 -0.55 8.29 7.76 2krkA12 TYR 60 HA -0.05 0.04 0.45 -0.75 4.56 4.25 2krkA12 TYR 60 HB2 -0.09 0.08 0.18 -0.04 3.06 3.19 2krkA12 TYR 60 HB3 -0.05 -0.07 0.01 -0.04 2.98 2.82 2krkA12 TYR 60 HD2 -0.08 -0.08 -0.02 -0.04 7.15 6.94 2krkA12 TYR 60 HE2 -0.05 -0.02 -0.14 -0.04 6.85 6.61 2krkA12 ALA 61 H 0.01 0.52 -0.08 -0.55 8.40 8.31 2krkA12 ALA 61 HA 0.00 -0.05 0.32 -0.75 4.34 3.86 2krkA12 ALA 61 HB3 -0.02 0.03 -0.00 -0.04 1.41 1.38 2krkA12 LEU 62 H -0.02 0.60 -0.15 -0.55 8.37 8.24 2krkA12 LEU 62 HA -0.01 0.07 0.37 -0.75 4.35 4.02 2krkA12 LEU 62 HB2 -0.03 0.05 0.15 -0.04 1.64 1.78 2krkA12 LEU 62 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.56 2krkA12 LEU 62 HG -0.03 0.23 0.08 -0.04 1.64 1.88 2krkA12 LEU 62 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.79 2krkA12 LEU 62 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2krkA12 ARG 63 H 0.01 0.59 -0.08 -0.55 8.46 8.42 2krkA12 ARG 63 HA 0.00 0.02 0.41 -0.75 4.34 4.02 2krkA12 ARG 63 HB2 0.02 -0.07 0.10 -0.04 1.90 1.91 2krkA12 ARG 63 HB3 0.02 0.01 0.15 -0.04 1.80 1.94 2krkA12 ARG 63 HG2 0.09 0.18 0.31 -0.04 1.67 2.20 2krkA12 ARG 63 HG3 0.05 -0.01 -0.13 -0.04 1.67 1.54 2krkA12 ARG 63 HD2 0.20 -0.08 -0.02 -0.04 3.22 3.28 2krkA12 ARG 63 HD3 0.07 -0.05 -0.03 -0.04 3.22 3.17 2krkA12 GLU 64 H 0.01 0.43 -0.40 -0.55 8.60 8.10 2krkA12 GLU 64 HA -0.00 0.12 0.77 -0.75 4.29 4.42 2krkA12 GLU 64 HB2 -0.00 0.05 0.08 -0.04 2.09 2.18 2krkA12 GLU 64 HB3 -0.01 -0.09 0.15 -0.04 1.99 1.99 2krkA12 GLU 64 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.25 2krkA12 GLU 64 HG3 0.02 0.13 -0.01 -0.04 2.34 2.45 2krkA12 ARG 65 H -0.01 0.40 -0.47 -0.55 8.46 7.83 2krkA12 ARG 65 HA -0.01 0.07 0.33 -0.75 4.34 3.97 2krkA12 ARG 65 HB2 -0.01 0.09 -0.07 -0.04 1.90 1.87 2krkA12 ARG 65 HB3 -0.01 -0.08 0.15 -0.04 1.80 1.81 2krkA12 ARG 65 HG2 -0.01 0.03 -0.34 -0.04 1.67 1.31 2krkA12 ARG 65 HG3 -0.01 -0.08 -0.06 -0.04 1.67 1.48 2krkA12 ARG 65 HD2 -0.01 0.32 0.10 -0.04 3.22 3.59 2krkA12 ARG 65 HD3 -0.00 -0.05 0.01 -0.04 3.22 3.13 2krkA12 ARG 66 H -0.03 0.52 -0.31 -0.55 8.46 8.09 2krkA12 ARG 66 HA -0.08 0.01 0.49 -0.75 4.34 4.01 2krkA12 ARG 66 HB2 -0.05 -0.05 -0.00 -0.04 1.90 1.76 2krkA12 ARG 66 HB3 -0.15 -0.03 -0.04 -0.04 1.80 1.54 2krkA12 ARG 66 HG2 -0.08 -0.02 -0.00 -0.04 1.67 1.52 2krkA12 ARG 66 HG3 -0.04 0.11 -0.09 -0.04 1.67 1.62 2krkA12 ARG 66 HD2 -0.02 -0.04 -0.06 -0.04 3.22 3.06 2krkA12 ARG 66 HD3 -0.06 -0.00 0.00 -0.04 3.22 3.12 2krkA12 VAL 67 H -0.15 0.07 0.16 -0.55 8.24 7.78 2krkA12 VAL 67 HA -0.01 0.19 0.66 -0.75 4.13 4.21 2krkA12 VAL 67 HB 0.02 -0.08 0.11 -0.04 2.12 2.14 2krkA12 VAL 67 HG13 0.06 -0.00 -0.05 -0.04 0.97 0.94 2krkA12 VAL 67 HG23 -0.00 0.02 0.04 -0.04 0.95 0.97 2krkA12 HIS 68 H -0.38 0.04 0.02 -0.55 8.41 7.55 2krkA12 HIS 68 HA 0.03 0.33 0.80 -0.75 4.63 5.03 2krkA12 HIS 68 HB2 0.04 -0.04 -0.64 -0.04 3.26 2.58 2krkA12 HIS 68 HB3 0.03 0.02 -0.33 -0.04 3.20 2.88 2krkA12 HIS 68 HD2 0.04 -0.02 -0.32 -0.04 6.97 6.63 2krkA12 HIS 68 HE1 0.02 0.03 -0.00 -0.04 7.75 7.75 2krkA12 VAL 69 H 0.14 0.83 0.27 -0.55 8.24 8.93 2krkA12 VAL 69 HA 0.07 0.05 0.55 -0.75 4.13 4.04 2krkA12 VAL 69 HB 0.20 0.03 0.06 -0.04 2.12 2.37 2krkA12 VAL 69 HG13 -0.04 0.03 -0.02 -0.04 0.97 0.90 2krkA12 VAL 69 HG23 0.02 0.05 -0.01 -0.04 0.95 0.97 2krkA12 THR 70 H 0.13 0.13 0.19 -0.55 8.28 8.18 2krkA12 THR 70 HA 0.17 0.21 0.87 -0.75 4.39 4.89 2krkA12 THR 70 HB 0.10 -0.07 0.18 -0.04 4.32 4.50 2krkA12 THR 70 HG23 0.14 0.07 -0.10 -0.04 1.22 1.29 2krkA12 GLN 71 H 0.11 0.22 0.16 -0.55 8.47 8.41 2krkA12 GLN 71 HA 0.20 0.13 0.49 -0.75 4.36 4.42 2krkA12 GLN 71 HB2 0.03 -0.06 0.17 -0.04 2.15 2.25 2krkA12 GLN 71 HB3 0.06 0.02 0.16 -0.04 2.02 2.22 2krkA12 GLN 71 HG2 0.06 0.00 -0.23 -0.04 2.40 2.19 2krkA12 GLN 71 HG3 0.04 0.03 0.08 -0.04 2.39 2.51 2krkA12 GLN 71 HE21 -0.01 0.46 0.19 -0.04 6.97 7.58 2krkA12 GLN 71 HE22 0.00 -0.04 0.07 -0.04 7.69 7.68 2krkA12 GLU 72 H 0.09 0.06 -0.17 -0.55 8.60 8.04 2krkA12 GLU 72 HA 0.04 0.10 0.30 -0.75 4.29 3.98 2krkA12 GLU 72 HB2 0.03 -0.03 0.03 -0.04 2.09 2.09 2krkA12 GLU 72 HB3 0.00 0.11 0.00 -0.04 1.99 2.06 2krkA12 GLU 72 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 2krkA12 GLU 72 HG3 0.05 -0.14 0.08 -0.04 2.34 2.28 2krkA12 ASP 73 H 0.10 0.05 -0.31 -0.55 8.40 7.69 2krkA12 ASP 73 HA 0.04 0.12 0.41 -0.75 4.63 4.45 2krkA12 ASP 73 HB2 -0.04 0.07 0.14 -0.04 2.71 2.84 2krkA12 ASP 73 HB3 0.09 0.12 0.13 -0.04 2.70 3.00 2krkA12 PHE 74 H 0.27 0.24 -0.16 -0.55 8.34 8.14 2krkA12 PHE 74 HA 0.07 0.09 0.34 -0.75 4.62 4.37 2krkA12 PHE 74 HB2 0.04 0.05 0.16 -0.04 3.15 3.36 2krkA12 PHE 74 HB3 0.03 -0.01 -0.03 -0.04 3.06 3.00 2krkA12 PHE 74 HD2 0.03 0.10 -0.05 -0.04 7.28 7.32 2krkA12 PHE 74 HE2 0.03 0.01 -0.10 -0.04 7.38 7.27 2krkA12 PHE 74 HZ 0.03 0.08 -0.05 -0.04 7.32 7.34 2krkA12 GLU 75 H 0.18 0.57 -0.07 -0.55 8.60 8.73 2krkA12 GLU 75 HA 0.09 0.05 0.43 -0.75 4.29 4.11 2krkA12 GLU 75 HB2 0.04 0.02 0.02 -0.04 2.09 2.13 2krkA12 GLU 75 HB3 0.07 -0.04 0.04 -0.04 1.99 2.02 2krkA12 GLU 75 HG2 0.07 0.15 0.10 -0.04 2.34 2.61 2krkA12 GLU 75 HG3 0.03 0.08 -0.05 -0.04 2.34 2.35 2krkA12 MET 76 H 0.05 0.40 -0.25 -0.55 8.47 8.13 2krkA12 MET 76 HA -0.01 0.04 0.55 -0.75 4.52 4.35 2krkA12 MET 76 HB2 -0.19 0.13 0.16 -0.04 2.15 2.22 2krkA12 MET 76 HB3 -0.33 -0.02 0.01 -0.04 2.03 1.64 2krkA12 MET 76 HG2 -0.07 0.10 0.09 -0.04 2.63 2.70 2krkA12 MET 76 HG3 -0.22 -0.04 0.00 -0.04 2.56 2.26 2krkA12 MET 76 HE3 -0.13 0.00 0.02 -0.04 2.10 1.95 2krkA12 ALA 77 H 0.20 0.43 -0.24 -0.55 8.40 8.25 2krkA12 ALA 77 HA 0.21 0.04 0.56 -0.75 4.34 4.40 2krkA12 ALA 77 HB3 0.04 0.03 0.18 -0.04 1.41 1.62 2krkA12 VAL 78 H 0.10 0.56 -0.03 -0.55 8.24 8.32 2krkA12 VAL 78 HA 0.04 -0.03 0.38 -0.75 4.13 3.77 2krkA12 VAL 78 HB 0.05 0.12 0.14 -0.04 2.12 2.40 2krkA12 VAL 78 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.76 2krkA12 VAL 78 HG23 0.08 0.07 -0.01 -0.04 0.95 1.04 2krkA12 ALA 79 H 0.04 0.49 -0.22 -0.55 8.40 8.17 2krkA12 ALA 79 HA 0.02 0.01 0.39 -0.75 4.34 4.00 2krkA12 ALA 79 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2krkA12 LYS 80 H 0.05 0.29 -0.41 -0.55 8.42 7.80 2krkA12 LYS 80 HA 0.03 0.08 0.55 -0.75 4.32 4.23 2krkA12 LYS 80 HB2 0.09 0.02 0.12 -0.04 1.87 2.06 2krkA12 LYS 80 HB3 0.07 0.05 0.22 -0.04 1.79 2.09 2krkA12 LYS 80 HG2 0.02 0.01 -0.22 -0.04 1.46 1.23 2krkA12 LYS 80 HG3 0.04 -0.02 0.02 -0.04 1.46 1.46 2krkA12 LYS 80 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 2krkA12 LYS 80 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 2krkA12 LYS 80 HE2 0.08 -0.01 -0.00 -0.04 2.99 3.02 2krkA12 LYS 80 HE3 0.20 0.05 0.00 -0.04 2.99 3.20 2krkA12 VAL 81 H 0.03 0.68 0.11 -0.55 8.24 8.51 2krkA12 VAL 81 HA 0.00 0.01 0.32 -0.75 4.13 3.71 2krkA12 VAL 81 HB 0.01 -0.00 0.09 -0.04 2.12 2.17 2krkA12 VAL 81 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.88 2krkA12 VAL 81 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.81 2krkA12 MET 82 H 0.01 0.52 -0.11 -0.55 8.47 8.35 2krkA12 MET 82 HA -0.00 0.05 0.50 -0.75 4.52 4.31 2krkA12 MET 82 HB2 0.01 0.16 0.05 -0.04 2.15 2.33 2krkA12 MET 82 HB3 -0.00 -0.03 0.08 -0.04 2.03 2.04 2krkA12 MET 82 HG2 0.01 -0.07 0.01 -0.04 2.63 2.54 2krkA12 MET 82 HG3 0.00 0.02 0.03 -0.04 2.56 2.57 2krkA12 MET 82 HE3 -0.02 0.01 0.02 -0.04 2.10 2.07 2krkA12 GLN 83 H 0.01 0.17 -0.66 -0.55 8.47 7.45 2krkA12 GLN 83 HA 0.01 0.15 0.37 -0.75 4.36 4.13 2krkA12 GLN 83 HB2 0.00 0.07 -0.09 -0.04 2.15 2.09 2krkA12 GLN 83 HB3 0.00 -0.08 0.18 -0.04 2.02 2.08 2krkA12 GLN 83 HG2 0.01 -0.01 0.06 -0.04 2.40 2.42 2krkA12 GLN 83 HG3 0.00 0.15 -0.16 -0.04 2.39 2.35 2krkA12 GLN 83 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 2krkA12 GLN 83 HE22 0.00 -0.07 0.01 -0.04 7.69 7.59 2krkA12 LYS 84 H 0.01 0.23 -0.00 -0.55 8.42 8.10 2krkA12 LYS 84 HA 0.00 0.20 0.76 -0.75 4.32 4.52 2krkA12 LYS 84 HB2 0.00 -0.10 0.05 -0.04 1.87 1.78 2krkA12 LYS 84 HB3 0.00 0.13 -0.16 -0.04 1.79 1.73 2krkA12 LYS 84 HG2 0.01 0.02 -0.15 -0.04 1.46 1.30 2krkA12 LYS 84 HG3 0.01 -0.09 -0.17 -0.04 1.46 1.16 2krkA12 LYS 84 HD2 0.00 0.03 0.01 -0.04 1.69 1.70 2krkA12 LYS 84 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 2krkA12 LYS 84 HE2 0.01 -0.11 -0.09 -0.04 2.99 2.76 2krkA12 LYS 84 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.87 2krkA12 ASP 85 H 0.00 0.16 0.08 -0.55 8.40 8.09 2krkA12 ASP 85 HA 0.00 0.00 0.39 -0.75 4.63 4.27 2krkA12 ASP 85 HB2 0.00 -0.01 -0.15 -0.04 2.71 2.51 2krkA12 ASP 85 HB3 0.00 0.10 0.12 -0.04 2.70 2.88 2krkA12 SER 86 H 0.00 0.54 0.33 -0.55 8.46 8.78 2krkA12 SER 86 HA -0.00 0.08 0.33 -0.75 4.49 4.15 2krkA12 SER 86 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.94 2krkA12 SER 86 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.90