============================================================================= 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 -2.792 -27.139 -5.949 -99.200 -91.000 HIS 4 0.900 0.222 -33.475 -10.542 -99.200 -91.000 HIS 5 0.900 -1.516 -29.700 -16.100 -99.200 -91.000 HIS 6 0.900 -5.616 -24.439 -13.209 -99.200 -91.000 HIS 7 0.900 2.752 -22.086 -12.315 -99.200 -91.000 HIS 8 0.900 -2.466 -18.049 -5.937 -99.200 -91.000 HIS 10 0.900 -0.990 -17.450 0.249 -99.200 -91.000 HIS 23 0.900 7.169 -3.569 -5.477 -99.200 -91.000 TYR 60 0.840 -7.774 5.252 -2.883 -99.200 -91.000 HIS 68 0.900 2.745 13.530 5.139 -99.200 -91.000 PHE 74 1.000 0.915 2.216 1.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krkA1 MET 1 HA -0.07 -0.11 0.21 -0.75 4.52 3.79 2krkA1 MET 1 HB2 -0.01 -0.01 0.05 -0.04 2.15 2.14 2krkA1 MET 1 HB3 0.02 -0.00 0.03 -0.04 2.03 2.04 2krkA1 MET 1 HG2 -0.02 0.02 -0.32 -0.04 2.63 2.26 2krkA1 MET 1 HG3 -0.04 -0.05 0.00 -0.04 2.56 2.43 2krkA1 MET 1 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.02 2krkA1 GLY 2 H -0.21 0.04 0.04 -0.55 8.43 7.75 2krkA1 GLY 2 HA2 -0.16 -0.06 0.31 -0.51 4.01 3.60 2krkA1 GLY 2 HA3 -0.08 0.24 0.59 -0.51 4.01 4.25 2krkA1 HIS 3 H -0.04 0.14 0.08 -0.55 8.41 8.04 2krkA1 HIS 3 HA -0.07 0.05 0.69 -0.75 4.63 4.54 2krkA1 HIS 3 HB2 0.06 -0.01 0.20 -0.04 3.26 3.47 2krkA1 HIS 3 HB3 0.08 0.19 0.08 -0.04 3.20 3.51 2krkA1 HIS 3 HD2 0.05 -0.01 0.05 -0.04 6.97 7.02 2krkA1 HIS 3 HE1 0.01 0.01 0.03 -0.04 7.75 7.76 2krkA1 HIS 4 H -0.12 0.26 0.14 -0.55 8.41 8.14 2krkA1 HIS 4 HA -0.05 0.14 0.33 -0.75 4.63 4.29 2krkA1 HIS 4 HB2 -0.09 -0.04 0.03 -0.04 3.26 3.12 2krkA1 HIS 4 HB3 -0.22 -0.00 0.07 -0.04 3.20 3.01 2krkA1 HIS 4 HD2 -0.02 -0.07 -0.29 -0.04 6.97 6.55 2krkA1 HIS 4 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.68 2krkA1 HIS 5 H 0.13 -0.06 -0.29 -0.55 8.41 7.65 2krkA1 HIS 5 HA 0.07 0.25 0.85 -0.75 4.63 5.06 2krkA1 HIS 5 HB2 -0.22 -0.11 0.10 -0.04 3.26 2.99 2krkA1 HIS 5 HB3 -0.15 0.03 -0.00 -0.04 3.20 3.04 2krkA1 HIS 5 HD2 0.02 -0.04 -0.10 -0.04 6.97 6.81 2krkA1 HIS 5 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.69 2krkA1 HIS 6 H 0.01 0.06 0.04 -0.55 8.41 7.97 2krkA1 HIS 6 HA -0.03 0.10 0.50 -0.75 4.63 4.45 2krkA1 HIS 6 HB2 0.07 -0.03 0.20 -0.04 3.26 3.46 2krkA1 HIS 6 HB3 -0.01 0.03 0.04 -0.04 3.20 3.22 2krkA1 HIS 6 HD2 -0.01 0.04 -0.04 -0.04 6.97 6.92 2krkA1 HIS 6 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 2krkA1 HIS 7 H -0.25 0.31 0.19 -0.55 8.41 8.12 2krkA1 HIS 7 HA 0.05 0.15 0.82 -0.75 4.63 4.89 2krkA1 HIS 7 HB2 0.04 -0.04 0.01 -0.04 3.26 3.23 2krkA1 HIS 7 HB3 0.06 0.10 -0.07 -0.04 3.20 3.25 2krkA1 HIS 7 HD2 0.06 0.22 0.08 -0.04 6.97 7.28 2krkA1 HIS 7 HE1 0.03 -0.04 0.06 -0.04 7.75 7.77 2krkA1 HIS 8 H 0.06 0.26 -0.01 -0.55 8.41 8.17 2krkA1 HIS 8 HA -0.01 0.08 0.78 -0.75 4.63 4.72 2krkA1 HIS 8 HB2 -0.07 -0.03 -0.02 -0.04 3.26 3.11 2krkA1 HIS 8 HB3 -0.09 0.00 0.11 -0.04 3.20 3.18 2krkA1 HIS 8 HD2 -0.01 -0.07 0.02 -0.04 6.97 6.86 2krkA1 HIS 8 HE1 0.10 0.16 -0.03 -0.04 7.75 7.95 2krkA1 SER 9 H -0.15 0.13 0.16 -0.55 8.46 8.07 2krkA1 SER 9 HA -0.06 0.05 0.44 -0.75 4.49 4.17 2krkA1 SER 9 HB2 -0.06 -0.02 0.02 -0.04 3.95 3.85 2krkA1 SER 9 HB3 -0.02 0.05 0.10 -0.04 3.93 4.02 2krkA1 HIS 10 H 0.00 0.12 0.09 -0.55 8.41 8.08 2krkA1 HIS 10 HA -0.10 0.21 0.71 -0.75 4.63 4.70 2krkA1 HIS 10 HB2 -0.01 0.10 -0.15 -0.04 3.26 3.16 2krkA1 HIS 10 HB3 -0.00 -0.07 0.13 -0.04 3.20 3.21 2krkA1 HIS 10 HD2 0.02 -0.11 -0.11 -0.04 6.97 6.72 2krkA1 HIS 10 HE1 0.04 -0.25 0.07 -0.04 7.75 7.57 2krkA1 PRO 11 HA -0.07 0.03 0.54 -0.51 4.44 4.43 2krkA1 PRO 11 HB2 -0.08 -0.06 -0.12 -0.04 2.28 1.98 2krkA1 PRO 11 HB3 -0.07 0.01 0.02 -0.04 2.02 1.94 2krkA1 PRO 11 HG2 -0.15 0.11 0.02 -0.04 2.03 1.97 2krkA1 PRO 11 HG3 -0.08 -0.03 0.00 -0.04 2.03 1.89 2krkA1 PRO 11 HD2 -0.26 0.28 0.16 -0.04 3.68 3.82 2krkA1 PRO 11 HD3 -0.12 0.03 -0.02 -0.04 3.65 3.50 2krkA1 ASN 12 H -0.05 0.05 0.16 -0.55 8.53 8.15 2krkA1 ASN 12 HA -0.03 0.22 0.45 -0.75 4.76 4.65 2krkA1 ASN 12 HB2 -0.02 -0.18 0.09 -0.04 2.88 2.73 2krkA1 ASN 12 HB3 -0.00 -0.03 0.20 -0.04 2.79 2.91 2krkA1 ASN 12 HD21 -0.00 -0.06 0.06 -0.04 7.03 6.99 2krkA1 ASN 12 HD22 0.01 0.09 0.06 -0.04 7.74 7.85 2krkA1 GLU 13 H -0.01 0.17 0.15 -0.55 8.60 8.37 2krkA1 GLU 13 HA -0.03 0.22 0.35 -0.75 4.29 4.08 2krkA1 GLU 13 HB2 0.00 0.10 0.13 -0.04 2.09 2.28 2krkA1 GLU 13 HB3 -0.01 -0.11 0.17 -0.04 1.99 2.01 2krkA1 GLU 13 HG2 -0.01 -0.04 -0.28 -0.04 2.34 1.96 2krkA1 GLU 13 HG3 -0.01 0.09 -0.05 -0.04 2.34 2.33 2krkA1 GLU 14 H -0.02 0.12 -0.01 -0.55 8.60 8.15 2krkA1 GLU 14 HA -0.02 0.09 0.41 -0.75 4.29 4.02 2krkA1 GLU 14 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.08 2krkA1 GLU 14 HB3 -0.02 0.07 -0.04 -0.04 1.99 1.96 2krkA1 GLU 14 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.29 2krkA1 GLU 14 HG3 -0.01 0.06 0.02 -0.04 2.34 2.37 2krkA1 ALA 15 H -0.03 -0.00 -0.39 -0.55 8.40 7.44 2krkA1 ALA 15 HA -0.03 0.08 0.32 -0.75 4.34 3.97 2krkA1 ALA 15 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 2krkA1 ARG 16 H -0.05 0.70 -0.24 -0.55 8.46 8.31 2krkA1 ARG 16 HA -0.03 0.01 0.51 -0.75 4.34 4.08 2krkA1 ARG 16 HB2 -0.04 -0.03 0.02 -0.04 1.90 1.81 2krkA1 ARG 16 HB3 -0.10 0.08 0.01 -0.04 1.80 1.75 2krkA1 ARG 16 HG2 -0.05 0.13 0.17 -0.04 1.67 1.88 2krkA1 ARG 16 HG3 -0.03 -0.09 -0.13 -0.04 1.67 1.39 2krkA1 ARG 16 HD2 -0.09 0.06 -0.07 -0.04 3.22 3.08 2krkA1 ARG 16 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.10 2krkA1 LEU 17 H -0.03 0.52 -0.18 -0.55 8.37 8.14 2krkA1 LEU 17 HA -0.02 0.03 0.46 -0.75 4.35 4.06 2krkA1 LEU 17 HB2 -0.03 0.07 0.08 -0.04 1.64 1.73 2krkA1 LEU 17 HB3 -0.03 0.04 0.13 -0.04 1.64 1.75 2krkA1 LEU 17 HG -0.04 -0.01 -0.19 -0.04 1.64 1.36 2krkA1 LEU 17 HD13 -0.06 -0.05 -0.08 -0.04 0.93 0.71 2krkA1 LEU 17 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.73 2krkA1 ASP 18 H -0.02 0.63 -0.18 -0.55 8.40 8.28 2krkA1 ASP 18 HA -0.03 -0.00 0.44 -0.75 4.63 4.28 2krkA1 ASP 18 HB2 -0.02 0.22 0.13 -0.04 2.71 2.99 2krkA1 ASP 18 HB3 -0.03 -0.03 -0.00 -0.04 2.70 2.60 2krkA1 ILE 19 H -0.01 0.32 -0.48 -0.55 8.25 7.54 2krkA1 ILE 19 HA -0.00 0.02 0.38 -0.75 4.18 3.83 2krkA1 ILE 19 HB 0.05 0.21 0.12 -0.04 1.89 2.24 2krkA1 ILE 19 HG12 0.03 -0.05 0.06 -0.04 1.49 1.49 2krkA1 ILE 19 HG13 0.00 0.17 0.19 -0.04 1.21 1.53 2krkA1 ILE 19 HG23 0.21 -0.02 -0.04 -0.04 0.93 1.05 2krkA1 ILE 19 HD13 0.01 -0.03 0.07 -0.04 0.88 0.90 2krkA1 LEU 20 H 0.01 0.31 -0.27 -0.55 8.37 7.88 2krkA1 LEU 20 HA 0.10 0.07 0.49 -0.75 4.35 4.25 2krkA1 LEU 20 HB2 -0.06 0.11 0.12 -0.04 1.64 1.77 2krkA1 LEU 20 HB3 -0.12 -0.05 -0.02 -0.04 1.64 1.42 2krkA1 LEU 20 HG 0.06 0.02 -0.04 -0.04 1.64 1.64 2krkA1 LEU 20 HD13 0.01 -0.00 0.05 -0.04 0.93 0.94 2krkA1 LEU 20 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 2krkA1 LYS 21 H -0.03 0.52 -0.05 -0.55 8.42 8.31 2krkA1 LYS 21 HA -0.04 -0.01 0.36 -0.75 4.32 3.88 2krkA1 LYS 21 HB2 -0.04 0.11 0.17 -0.04 1.87 2.06 2krkA1 LYS 21 HB3 -0.04 -0.01 0.03 -0.04 1.79 1.73 2krkA1 LYS 21 HG2 -0.05 -0.05 -0.00 -0.04 1.46 1.32 2krkA1 LYS 21 HG3 -0.05 0.16 -0.03 -0.04 1.46 1.50 2krkA1 LYS 21 HD2 -0.03 -0.03 -0.07 -0.04 1.69 1.51 2krkA1 LYS 21 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.60 2krkA1 LYS 21 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.85 2krkA1 LYS 21 HE3 -0.04 -0.04 -0.16 -0.04 2.99 2.72 2krkA1 ILE 22 H -0.06 0.49 -0.39 -0.55 8.25 7.73 2krkA1 ILE 22 HA -0.08 0.07 0.53 -0.75 4.18 3.95 2krkA1 ILE 22 HB -0.32 0.08 0.17 -0.04 1.89 1.78 2krkA1 ILE 22 HG12 -0.09 -0.04 -0.01 -0.04 1.49 1.31 2krkA1 ILE 22 HG13 -0.08 0.23 0.03 -0.04 1.21 1.35 2krkA1 ILE 22 HG23 -0.29 -0.02 -0.11 -0.04 0.93 0.47 2krkA1 ILE 22 HD13 -0.10 -0.03 -0.07 -0.04 0.88 0.63 2krkA1 HIS 23 H -0.06 0.57 0.05 -0.55 8.41 8.42 2krkA1 HIS 23 HA 0.03 0.05 0.28 -0.75 4.63 4.24 2krkA1 HIS 23 HB2 0.06 0.08 0.13 -0.04 3.26 3.49 2krkA1 HIS 23 HB3 0.05 -0.04 0.16 -0.04 3.20 3.33 2krkA1 HIS 23 HD2 0.02 0.01 0.00 -0.04 6.97 6.96 2krkA1 HIS 23 HE1 0.01 -0.05 0.01 -0.04 7.75 7.67 2krkA1 SER 24 H 0.07 0.30 -0.71 -0.55 8.46 7.57 2krkA1 SER 24 HA 0.18 0.10 0.79 -0.75 4.49 4.81 2krkA1 SER 24 HB2 0.14 -0.08 0.07 -0.04 3.95 4.03 2krkA1 SER 24 HB3 0.11 -0.02 0.01 -0.04 3.93 3.99 2krkA1 ARG 25 H 0.04 0.43 -0.16 -0.55 8.46 8.21 2krkA1 ARG 25 HA 0.03 0.06 0.25 -0.75 4.34 3.93 2krkA1 ARG 25 HB2 0.01 0.06 0.12 -0.04 1.90 2.04 2krkA1 ARG 25 HB3 0.01 -0.06 0.18 -0.04 1.80 1.88 2krkA1 ARG 25 HG2 -0.00 -0.08 0.10 -0.04 1.67 1.65 2krkA1 ARG 25 HG3 -0.01 0.17 0.26 -0.04 1.67 2.05 2krkA1 ARG 25 HD2 -0.03 -0.02 0.08 -0.04 3.22 3.21 2krkA1 ARG 25 HD3 -0.03 -0.02 0.13 -0.04 3.22 3.27 2krkA1 LYS 26 H 0.06 0.03 -0.74 -0.55 8.42 7.22 2krkA1 LYS 26 HA 0.03 0.17 0.86 -0.75 4.32 4.63 2krkA1 LYS 26 HB2 0.06 0.02 -0.01 -0.04 1.87 1.89 2krkA1 LYS 26 HB3 0.04 -0.02 0.01 -0.04 1.79 1.77 2krkA1 LYS 26 HG2 0.03 0.03 -0.07 -0.04 1.46 1.41 2krkA1 LYS 26 HG3 0.05 -0.02 -0.17 -0.04 1.46 1.28 2krkA1 LYS 26 HD2 0.06 0.02 -0.03 -0.04 1.69 1.70 2krkA1 LYS 26 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.64 2krkA1 LYS 26 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 2krkA1 LYS 26 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.94 2krkA1 MET 27 H 0.07 0.11 -0.03 -0.55 8.47 8.07 2krkA1 MET 27 HA 0.04 0.13 0.75 -0.75 4.52 4.68 2krkA1 MET 27 HB2 0.10 0.02 0.06 -0.04 2.15 2.29 2krkA1 MET 27 HB3 0.05 0.00 0.03 -0.04 2.03 2.07 2krkA1 MET 27 HG2 0.03 0.03 -0.01 -0.04 2.63 2.64 2krkA1 MET 27 HG3 0.05 -0.03 -0.01 -0.04 2.56 2.52 2krkA1 MET 27 HE3 0.04 0.02 0.04 -0.04 2.10 2.16 2krkA1 ASN 28 H 0.05 0.18 0.17 -0.55 8.53 8.38 2krkA1 ASN 28 HA 0.06 0.07 0.49 -0.75 4.76 4.63 2krkA1 ASN 28 HB2 0.10 0.14 0.32 -0.04 2.88 3.40 2krkA1 ASN 28 HB3 0.08 -0.02 0.02 -0.04 2.79 2.83 2krkA1 ASN 28 HD21 0.05 0.33 0.25 -0.04 7.03 7.61 2krkA1 ASN 28 HD22 0.03 -0.04 0.09 -0.04 7.74 7.78 2krkA1 LEU 29 H 0.06 0.23 0.27 -0.55 8.37 8.39 2krkA1 LEU 29 HA 0.13 0.06 0.66 -0.75 4.35 4.45 2krkA1 LEU 29 HB2 0.04 0.01 0.11 -0.04 1.64 1.76 2krkA1 LEU 29 HB3 0.05 -0.09 0.04 -0.04 1.64 1.61 2krkA1 LEU 29 HG 0.07 0.27 0.08 -0.04 1.64 2.02 2krkA1 LEU 29 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 2krkA1 LEU 29 HD23 0.16 -0.04 -0.09 -0.04 0.89 0.88 2krkA1 THR 30 H 0.13 0.38 0.17 -0.55 8.28 8.42 2krkA1 THR 30 HA -0.00 0.10 0.29 -0.75 4.39 4.02 2krkA1 THR 30 HB 0.30 0.17 -0.12 -0.04 4.32 4.63 2krkA1 THR 30 HG23 0.08 -0.05 -0.14 -0.04 1.22 1.07 2krkA1 ARG 31 H -0.07 0.10 0.11 -0.55 8.46 8.05 2krkA1 ARG 31 HA -0.04 0.16 0.34 -0.75 4.34 4.06 2krkA1 ARG 31 HB2 -0.03 -0.05 0.09 -0.04 1.90 1.86 2krkA1 ARG 31 HB3 -0.03 0.05 0.07 -0.04 1.80 1.83 2krkA1 ARG 31 HG2 -0.09 0.07 0.04 -0.04 1.67 1.65 2krkA1 ARG 31 HG3 -0.16 -0.06 0.11 -0.04 1.67 1.51 2krkA1 ARG 31 HD2 -0.09 0.02 0.02 -0.04 3.22 3.13 2krkA1 ARG 31 HD3 -0.05 -0.02 0.03 -0.04 3.22 3.14 2krkA1 GLY 32 H 0.01 0.00 -0.22 -0.55 8.43 7.68 2krkA1 GLY 32 HA2 -0.00 0.28 0.77 -0.51 4.01 4.55 2krkA1 GLY 32 HA3 0.00 0.00 0.30 -0.51 4.01 3.80 2krkA1 ILE 33 H 0.01 0.36 -0.24 -0.55 8.25 7.83 2krkA1 ILE 33 HA 0.02 -0.05 0.51 -0.75 4.18 3.90 2krkA1 ILE 33 HB 0.05 -0.01 -0.01 -0.04 1.89 1.89 2krkA1 ILE 33 HG12 -0.10 -0.06 -0.49 -0.04 1.49 0.80 2krkA1 ILE 33 HG13 0.03 -0.15 -0.26 -0.04 1.21 0.79 2krkA1 ILE 33 HG23 -0.01 0.04 -0.03 -0.04 0.93 0.89 2krkA1 ILE 33 HD13 -0.02 0.05 -0.19 -0.04 0.88 0.68 2krkA1 ASN 34 H -0.01 0.11 0.16 -0.55 8.53 8.25 2krkA1 ASN 34 HA -0.04 0.17 0.89 -0.75 4.76 5.03 2krkA1 ASN 34 HB2 -0.01 0.14 0.04 -0.04 2.88 3.00 2krkA1 ASN 34 HB3 -0.02 -0.01 0.21 -0.04 2.79 2.93 2krkA1 ASN 34 HD21 -0.01 0.10 0.01 -0.04 7.03 7.09 2krkA1 ASN 34 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.69 2krkA1 LEU 35 H -0.09 0.29 0.10 -0.55 8.37 8.13 2krkA1 LEU 35 HA -0.19 0.17 0.71 -0.75 4.35 4.29 2krkA1 LEU 35 HB2 -0.12 0.04 0.02 -0.04 1.64 1.54 2krkA1 LEU 35 HB3 -0.17 0.02 0.01 -0.04 1.64 1.46 2krkA1 LEU 35 HG -0.21 0.00 -0.20 -0.04 1.64 1.19 2krkA1 LEU 35 HD13 -0.16 0.02 -0.19 -0.04 0.93 0.56 2krkA1 LEU 35 HD23 -0.73 0.02 -0.13 -0.04 0.89 0.00 2krkA1 ARG 36 H -0.06 0.09 0.01 -0.55 8.46 7.95 2krkA1 ARG 36 HA -0.04 0.11 0.39 -0.75 4.34 4.04 2krkA1 ARG 36 HB2 -0.03 0.05 0.10 -0.04 1.90 1.99 2krkA1 ARG 36 HB3 -0.03 -0.06 0.09 -0.04 1.80 1.77 2krkA1 ARG 36 HG2 -0.02 0.05 -0.04 -0.04 1.67 1.62 2krkA1 ARG 36 HG3 -0.02 0.04 -0.29 -0.04 1.67 1.36 2krkA1 ARG 36 HD2 -0.01 0.04 -0.05 -0.04 3.22 3.16 2krkA1 ARG 36 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.15 2krkA1 LYS 37 H -0.03 0.07 -0.26 -0.55 8.42 7.65 2krkA1 LYS 37 HA -0.01 0.10 0.27 -0.75 4.32 3.92 2krkA1 LYS 37 HB2 -0.01 -0.03 0.04 -0.04 1.87 1.83 2krkA1 LYS 37 HB3 -0.01 0.05 -0.04 -0.04 1.79 1.75 2krkA1 LYS 37 HG2 -0.00 0.03 0.02 -0.04 1.46 1.46 2krkA1 LYS 37 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.40 2krkA1 LYS 37 HD2 -0.00 0.02 -0.31 -0.04 1.69 1.36 2krkA1 LYS 37 HD3 0.00 0.04 -0.06 -0.04 1.68 1.62 2krkA1 LYS 37 HE2 0.00 -0.01 -0.13 -0.04 2.99 2.81 2krkA1 LYS 37 HE3 0.01 0.01 -0.11 -0.04 2.99 2.85 2krkA1 ILE 38 H -0.04 0.07 -0.65 -0.55 8.25 7.08 2krkA1 ILE 38 HA 0.01 0.06 0.31 -0.75 4.18 3.80 2krkA1 ILE 38 HB -0.07 0.13 0.15 -0.04 1.89 2.06 2krkA1 ILE 38 HG12 -0.06 0.05 0.13 -0.04 1.49 1.58 2krkA1 ILE 38 HG13 -0.12 -0.01 0.06 -0.04 1.21 1.10 2krkA1 ILE 38 HG23 0.06 0.00 -0.18 -0.04 0.93 0.77 2krkA1 ILE 38 HD13 0.06 -0.00 -0.06 -0.04 0.88 0.84 2krkA1 ALA 39 H -0.03 0.47 0.00 -0.55 8.40 8.30 2krkA1 ALA 39 HA 0.00 0.07 0.34 -0.75 4.34 3.99 2krkA1 ALA 39 HB3 -0.02 0.01 0.06 -0.04 1.41 1.41 2krkA1 GLU 40 H -0.01 0.34 -0.39 -0.55 8.60 8.00 2krkA1 GLU 40 HA 0.01 0.03 0.35 -0.75 4.29 3.92 2krkA1 GLU 40 HB2 -0.00 0.14 0.02 -0.04 2.09 2.20 2krkA1 GLU 40 HB3 0.00 -0.03 0.02 -0.04 1.99 1.94 2krkA1 GLU 40 HG2 -0.00 -0.06 -0.02 -0.04 2.34 2.21 2krkA1 GLU 40 HG3 -0.01 0.29 0.02 -0.04 2.34 2.59 2krkA1 LEU 41 H 0.01 0.35 -0.51 -0.55 8.37 7.67 2krkA1 LEU 41 HA 0.01 0.05 0.50 -0.75 4.35 4.16 2krkA1 LEU 41 HB2 0.02 0.16 0.12 -0.04 1.64 1.90 2krkA1 LEU 41 HB3 0.01 -0.08 0.12 -0.04 1.64 1.65 2krkA1 LEU 41 HG 0.01 0.39 0.12 -0.04 1.64 2.11 2krkA1 LEU 41 HD13 0.01 -0.05 -0.00 -0.04 0.93 0.84 2krkA1 LEU 41 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.79 2krkA1 MET 42 H 0.02 0.34 -0.52 -0.55 8.47 7.76 2krkA1 MET 42 HA 0.03 0.16 0.78 -0.75 4.52 4.73 2krkA1 MET 42 HB2 0.02 0.06 0.16 -0.04 2.15 2.35 2krkA1 MET 42 HB3 0.03 -0.05 -0.02 -0.04 2.03 1.95 2krkA1 MET 42 HG2 0.03 0.01 -0.14 -0.04 2.63 2.49 2krkA1 MET 42 HG3 0.03 0.13 -0.10 -0.04 2.56 2.58 2krkA1 MET 42 HE3 0.04 -0.01 -0.20 -0.04 2.10 1.89 2krkA1 PRO 43 HA 0.08 0.09 0.64 -0.51 4.44 4.74 2krkA1 PRO 43 HB2 0.04 -0.00 -0.01 -0.04 2.28 2.27 2krkA1 PRO 43 HB3 0.04 0.05 0.04 -0.04 2.02 2.10 2krkA1 PRO 43 HG2 0.03 -0.01 0.12 -0.04 2.03 2.12 2krkA1 PRO 43 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 2krkA1 PRO 43 HD2 0.03 0.04 0.28 -0.04 3.68 3.99 2krkA1 PRO 43 HD3 0.03 0.34 -0.19 -0.04 3.65 3.78 2krkA1 GLY 44 H 0.24 0.16 0.09 -0.55 8.43 8.37 2krkA1 GLY 44 HA2 0.21 -0.00 0.37 -0.51 4.01 4.08 2krkA1 GLY 44 HA3 0.09 0.09 0.44 -0.51 4.01 4.11 2krkA1 ALA 45 H 0.09 0.53 -0.52 -0.55 8.40 7.95 2krkA1 ALA 45 HA 0.11 -0.07 0.27 -0.75 4.34 3.90 2krkA1 ALA 45 HB3 0.05 0.01 -0.03 -0.04 1.41 1.40 2krkA1 SER 46 H 0.11 0.01 0.17 -0.55 8.46 8.20 2krkA1 SER 46 HA -0.00 0.30 0.65 -0.75 4.49 4.68 2krkA1 SER 46 HB2 -0.03 -0.11 0.23 -0.04 3.95 4.00 2krkA1 SER 46 HB3 0.04 0.23 0.16 -0.04 3.93 4.32 2krkA1 GLY 47 H -0.01 0.21 0.17 -0.55 8.43 8.26 2krkA1 GLY 47 HA2 0.02 0.13 0.39 -0.51 4.01 4.04 2krkA1 GLY 47 HA3 0.02 0.10 0.34 -0.51 4.01 3.96 2krkA1 ALA 48 H 0.01 0.09 -0.16 -0.55 8.40 7.80 2krkA1 ALA 48 HA -0.01 0.11 0.44 -0.75 4.34 4.13 2krkA1 ALA 48 HB3 0.01 0.03 0.06 -0.04 1.41 1.48 2krkA1 GLU 49 H 0.03 0.10 -0.21 -0.55 8.60 7.97 2krkA1 GLU 49 HA 0.02 0.10 0.44 -0.75 4.29 4.10 2krkA1 GLU 49 HB2 0.04 0.13 0.03 -0.04 2.09 2.24 2krkA1 GLU 49 HB3 0.03 0.05 -0.04 -0.04 1.99 1.99 2krkA1 GLU 49 HG2 0.03 0.07 0.01 -0.04 2.34 2.42 2krkA1 GLU 49 HG3 0.02 0.07 0.00 -0.04 2.34 2.39 2krkA1 VAL 50 H 0.02 0.30 -0.32 -0.55 8.24 7.70 2krkA1 VAL 50 HA 0.05 0.04 0.37 -0.75 4.13 3.84 2krkA1 VAL 50 HB 0.04 0.11 0.14 -0.04 2.12 2.37 2krkA1 VAL 50 HG13 0.07 -0.00 -0.15 -0.04 0.97 0.85 2krkA1 VAL 50 HG23 0.03 0.08 -0.07 -0.04 0.95 0.95 2krkA1 LYS 51 H -0.01 0.59 -0.13 -0.55 8.42 8.31 2krkA1 LYS 51 HA -0.13 0.03 0.47 -0.75 4.32 3.94 2krkA1 LYS 51 HB2 -0.13 0.06 0.16 -0.04 1.87 1.92 2krkA1 LYS 51 HB3 -0.09 0.08 0.07 -0.04 1.79 1.81 2krkA1 LYS 51 HG2 -0.70 -0.01 0.06 -0.04 1.46 0.77 2krkA1 LYS 51 HG3 -0.24 -0.01 0.02 -0.04 1.46 1.19 2krkA1 LYS 51 HD2 -0.14 -0.07 0.05 -0.04 1.69 1.48 2krkA1 LYS 51 HD3 -0.19 0.02 0.00 -0.04 1.68 1.47 2krkA1 LYS 51 HE2 -0.08 -0.00 -0.04 -0.04 2.99 2.83 2krkA1 LYS 51 HE3 -0.07 0.05 -0.25 -0.04 2.99 2.69 2krkA1 GLY 52 H -0.01 0.43 -0.23 -0.55 8.43 8.07 2krkA1 GLY 52 HA2 -0.02 0.00 0.45 -0.51 4.01 3.94 2krkA1 GLY 52 HA3 0.00 0.10 0.31 -0.51 4.01 3.91 2krkA1 VAL 53 H 0.03 0.53 -0.19 -0.55 8.24 8.06 2krkA1 VAL 53 HA 0.05 0.00 0.34 -0.75 4.13 3.77 2krkA1 VAL 53 HB 0.11 0.19 0.13 -0.04 2.12 2.51 2krkA1 VAL 53 HG13 0.18 -0.03 -0.10 -0.04 0.97 0.99 2krkA1 VAL 53 HG23 0.06 0.08 -0.06 -0.04 0.95 0.99 2krkA1 CYS 54 H 0.07 0.50 -0.22 -0.55 8.50 8.30 2krkA1 CYS 54 HA 0.12 -0.04 0.36 -0.75 4.58 4.27 2krkA1 CYS 54 HB2 0.02 0.16 0.16 -0.04 2.97 3.27 2krkA1 CYS 54 HB3 0.13 0.05 0.01 -0.04 2.97 3.12 2krkA1 THR 55 H -0.01 0.51 -0.17 -0.55 8.28 8.05 2krkA1 THR 55 HA -0.03 0.03 0.51 -0.75 4.39 4.15 2krkA1 THR 55 HB -0.03 0.12 0.19 -0.04 4.32 4.56 2krkA1 THR 55 HG23 -0.03 -0.02 -0.10 -0.04 1.22 1.03 2krkA1 GLU 56 H -0.02 0.74 0.02 -0.55 8.60 8.80 2krkA1 GLU 56 HA -0.07 0.00 0.38 -0.75 4.29 3.85 2krkA1 GLU 56 HB2 0.06 0.05 0.14 -0.04 2.09 2.30 2krkA1 GLU 56 HB3 0.09 -0.04 0.05 -0.04 1.99 2.05 2krkA1 GLU 56 HG2 -0.01 0.13 0.09 -0.04 2.34 2.50 2krkA1 GLU 56 HG3 0.03 0.00 -0.06 -0.04 2.34 2.27 2krkA1 ALA 57 H -0.08 0.60 -0.30 -0.55 8.40 8.07 2krkA1 ALA 57 HA -0.02 0.09 0.31 -0.75 4.34 3.97 2krkA1 ALA 57 HB3 -0.74 0.03 -0.05 -0.04 1.41 0.61 2krkA1 GLY 58 H -0.13 0.45 -0.19 -0.55 8.43 8.01 2krkA1 GLY 58 HA2 -0.07 -0.01 0.43 -0.51 4.01 3.85 2krkA1 GLY 58 HA3 -0.06 0.12 0.32 -0.51 4.01 3.88 2krkA1 MET 59 H -0.08 0.39 -0.29 -0.55 8.47 7.94 2krkA1 MET 59 HA -0.09 0.02 0.48 -0.75 4.52 4.17 2krkA1 MET 59 HB2 -0.25 0.21 0.18 -0.04 2.15 2.25 2krkA1 MET 59 HB3 -0.20 -0.05 0.04 -0.04 2.03 1.79 2krkA1 MET 59 HG2 -0.08 0.14 0.05 -0.04 2.63 2.69 2krkA1 MET 59 HG3 -0.11 -0.04 -0.02 -0.04 2.56 2.35 2krkA1 MET 59 HE3 -0.06 -0.01 -0.02 -0.04 2.10 1.97 2krkA1 TYR 60 H -0.03 0.57 -0.10 -0.55 8.29 8.19 2krkA1 TYR 60 HA -0.04 0.03 0.44 -0.75 4.56 4.23 2krkA1 TYR 60 HB2 -0.09 0.13 0.21 -0.04 3.06 3.26 2krkA1 TYR 60 HB3 -0.05 -0.11 0.01 -0.04 2.98 2.79 2krkA1 TYR 60 HD2 -0.05 0.04 -0.08 -0.04 7.15 7.02 2krkA1 TYR 60 HE2 -0.03 -0.03 -0.14 -0.04 6.85 6.62 2krkA1 ALA 61 H 0.02 0.47 -0.25 -0.55 8.40 8.09 2krkA1 ALA 61 HA -0.01 -0.05 0.49 -0.75 4.34 4.02 2krkA1 ALA 61 HB3 -0.03 0.07 0.06 -0.04 1.41 1.47 2krkA1 LEU 62 H -0.03 0.60 -0.07 -0.55 8.37 8.32 2krkA1 LEU 62 HA -0.02 0.03 0.28 -0.75 4.35 3.88 2krkA1 LEU 62 HB2 -0.05 0.10 0.18 -0.04 1.64 1.83 2krkA1 LEU 62 HB3 -0.03 -0.05 0.03 -0.04 1.64 1.55 2krkA1 LEU 62 HG -0.03 0.32 0.11 -0.04 1.64 2.00 2krkA1 LEU 62 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.80 2krkA1 LEU 62 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2krkA1 ARG 63 H -0.03 0.46 -0.19 -0.55 8.46 8.14 2krkA1 ARG 63 HA -0.02 0.04 0.44 -0.75 4.34 4.04 2krkA1 ARG 63 HB2 -0.01 -0.04 0.03 -0.04 1.90 1.84 2krkA1 ARG 63 HB3 -0.04 -0.02 0.10 -0.04 1.80 1.80 2krkA1 ARG 63 HG2 -0.05 0.25 0.18 -0.04 1.67 2.01 2krkA1 ARG 63 HG3 0.02 0.16 0.07 -0.04 1.67 1.89 2krkA1 ARG 63 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.11 2krkA1 ARG 63 HD3 0.10 -0.07 0.04 -0.04 3.22 3.25 2krkA1 GLU 64 H -0.00 0.32 -0.35 -0.55 8.60 8.02 2krkA1 GLU 64 HA -0.01 0.15 0.80 -0.75 4.29 4.48 2krkA1 GLU 64 HB2 -0.00 0.07 0.15 -0.04 2.09 2.26 2krkA1 GLU 64 HB3 -0.01 -0.07 0.18 -0.04 1.99 2.05 2krkA1 GLU 64 HG2 0.01 0.03 -0.00 -0.04 2.34 2.33 2krkA1 GLU 64 HG3 0.03 0.05 -0.03 -0.04 2.34 2.35 2krkA1 ARG 65 H -0.02 0.41 -0.54 -0.55 8.46 7.76 2krkA1 ARG 65 HA -0.02 0.06 0.26 -0.75 4.34 3.89 2krkA1 ARG 65 HB2 -0.01 0.11 -0.10 -0.04 1.90 1.85 2krkA1 ARG 65 HB3 -0.01 -0.09 0.17 -0.04 1.80 1.82 2krkA1 ARG 65 HG2 -0.01 -0.08 -0.02 -0.04 1.67 1.52 2krkA1 ARG 65 HG3 -0.01 0.06 0.02 -0.04 1.67 1.70 2krkA1 ARG 65 HD2 -0.01 0.02 -0.41 -0.04 3.22 2.77 2krkA1 ARG 65 HD3 -0.01 -0.04 -0.21 -0.04 3.22 2.92 2krkA1 ARG 66 H -0.04 0.52 -0.44 -0.55 8.46 7.96 2krkA1 ARG 66 HA -0.11 -0.01 0.39 -0.75 4.34 3.85 2krkA1 ARG 66 HB2 -0.06 -0.11 0.06 -0.04 1.90 1.76 2krkA1 ARG 66 HB3 -0.15 0.05 -0.13 -0.04 1.80 1.52 2krkA1 ARG 66 HG2 -0.10 -0.00 0.00 -0.04 1.67 1.53 2krkA1 ARG 66 HG3 -0.04 0.10 -0.03 -0.04 1.67 1.65 2krkA1 ARG 66 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.17 2krkA1 ARG 66 HD3 -0.06 -0.09 0.01 -0.04 3.22 3.04 2krkA1 VAL 67 H -0.08 0.13 0.21 -0.55 8.24 7.95 2krkA1 VAL 67 HA -0.00 0.15 0.67 -0.75 4.13 4.19 2krkA1 VAL 67 HB 0.07 -0.06 0.11 -0.04 2.12 2.20 2krkA1 VAL 67 HG13 0.05 -0.01 -0.02 -0.04 0.97 0.95 2krkA1 VAL 67 HG23 0.01 0.04 0.05 -0.04 0.95 1.00 2krkA1 HIS 68 H -0.18 0.02 0.01 -0.55 8.41 7.72 2krkA1 HIS 68 HA 0.03 0.37 0.97 -0.75 4.63 5.24 2krkA1 HIS 68 HB2 0.03 0.07 -0.34 -0.04 3.26 2.98 2krkA1 HIS 68 HB3 0.02 -0.00 -0.10 -0.04 3.20 3.07 2krkA1 HIS 68 HD2 0.01 0.02 0.03 -0.04 6.97 6.98 2krkA1 HIS 68 HE1 0.02 -0.03 0.01 -0.04 7.75 7.71 2krkA1 VAL 69 H 0.10 0.66 0.16 -0.55 8.24 8.62 2krkA1 VAL 69 HA 0.01 0.01 0.40 -0.75 4.13 3.79 2krkA1 VAL 69 HB 0.16 0.02 -0.02 -0.04 2.12 2.24 2krkA1 VAL 69 HG13 -0.07 0.04 -0.09 -0.04 0.97 0.81 2krkA1 VAL 69 HG23 -0.00 0.04 -0.07 -0.04 0.95 0.87 2krkA1 THR 70 H 0.06 0.09 0.16 -0.55 8.28 8.04 2krkA1 THR 70 HA 0.14 0.20 0.84 -0.75 4.39 4.81 2krkA1 THR 70 HB 0.08 -0.09 0.21 -0.04 4.32 4.47 2krkA1 THR 70 HG23 0.08 0.07 -0.03 -0.04 1.22 1.29 2krkA1 GLN 71 H 0.09 0.20 0.18 -0.55 8.47 8.39 2krkA1 GLN 71 HA 0.18 0.17 0.55 -0.75 4.36 4.50 2krkA1 GLN 71 HB2 0.02 -0.09 0.21 -0.04 2.15 2.26 2krkA1 GLN 71 HB3 0.04 0.02 0.19 -0.04 2.02 2.22 2krkA1 GLN 71 HG2 0.03 -0.02 -0.25 -0.04 2.40 2.13 2krkA1 GLN 71 HG3 0.02 0.08 0.11 -0.04 2.39 2.56 2krkA1 GLN 71 HE21 -0.02 0.36 0.12 -0.04 6.97 7.39 2krkA1 GLN 71 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 2krkA1 GLU 72 H 0.05 0.07 -0.08 -0.55 8.60 8.11 2krkA1 GLU 72 HA -0.01 0.09 0.31 -0.75 4.29 3.93 2krkA1 GLU 72 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.07 2krkA1 GLU 72 HB3 -0.04 0.11 0.01 -0.04 1.99 2.02 2krkA1 GLU 72 HG2 -0.00 0.05 0.05 -0.04 2.34 2.39 2krkA1 GLU 72 HG3 0.02 -0.13 0.10 -0.04 2.34 2.29 2krkA1 ASP 73 H 0.01 0.04 -0.32 -0.55 8.40 7.58 2krkA1 ASP 73 HA -0.19 0.11 0.33 -0.75 4.63 4.13 2krkA1 ASP 73 HB2 -0.17 0.06 0.03 -0.04 2.71 2.60 2krkA1 ASP 73 HB3 -0.09 0.26 0.12 -0.04 2.70 2.94 2krkA1 PHE 74 H 0.16 0.19 -0.32 -0.55 8.34 7.82 2krkA1 PHE 74 HA 0.01 0.12 0.43 -0.75 4.62 4.43 2krkA1 PHE 74 HB2 -0.01 0.09 0.18 -0.04 3.15 3.37 2krkA1 PHE 74 HB3 0.00 -0.02 -0.02 -0.04 3.06 2.98 2krkA1 PHE 74 HD2 0.02 0.10 -0.01 -0.04 7.28 7.34 2krkA1 PHE 74 HE2 0.03 0.01 -0.11 -0.04 7.38 7.28 2krkA1 PHE 74 HZ 0.03 0.06 -0.05 -0.04 7.32 7.33 2krkA1 GLU 75 H 0.09 0.55 0.01 -0.55 8.60 8.71 2krkA1 GLU 75 HA 0.04 0.05 0.44 -0.75 4.29 4.06 2krkA1 GLU 75 HB2 -0.01 0.02 0.03 -0.04 2.09 2.09 2krkA1 GLU 75 HB3 0.02 -0.03 0.05 -0.04 1.99 2.00 2krkA1 GLU 75 HG2 0.00 0.10 0.11 -0.04 2.34 2.52 2krkA1 GLU 75 HG3 -0.05 0.08 0.01 -0.04 2.34 2.33 2krkA1 MET 76 H -0.16 0.60 -0.12 -0.55 8.47 8.26 2krkA1 MET 76 HA -0.19 0.03 0.50 -0.75 4.52 4.11 2krkA1 MET 76 HB2 -0.79 0.10 0.10 -0.04 2.15 1.51 2krkA1 MET 76 HB3 -1.11 -0.00 -0.02 -0.04 2.03 0.86 2krkA1 MET 76 HG2 -0.21 0.03 0.06 -0.04 2.63 2.47 2krkA1 MET 76 HG3 -0.32 -0.04 -0.04 -0.04 2.56 2.11 2krkA1 MET 76 HE3 -0.09 0.01 -0.01 -0.04 2.10 1.97 2krkA1 ALA 77 H -0.16 0.34 -0.40 -0.55 8.40 7.64 2krkA1 ALA 77 HA 0.27 0.05 0.49 -0.75 4.34 4.40 2krkA1 ALA 77 HB3 0.08 0.04 0.13 -0.04 1.41 1.61 2krkA1 VAL 78 H 0.04 0.64 0.01 -0.55 8.24 8.37 2krkA1 VAL 78 HA 0.05 -0.01 0.40 -0.75 4.13 3.81 2krkA1 VAL 78 HB 0.02 0.11 0.20 -0.04 2.12 2.41 2krkA1 VAL 78 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 2krkA1 VAL 78 HG23 0.07 0.08 0.00 -0.04 0.95 1.06 2krkA1 ALA 79 H 0.00 0.58 -0.14 -0.55 8.40 8.29 2krkA1 ALA 79 HA 0.01 -0.06 0.42 -0.75 4.34 3.96 2krkA1 ALA 79 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 2krkA1 LYS 80 H 0.05 0.30 -0.48 -0.55 8.42 7.74 2krkA1 LYS 80 HA 0.06 0.06 0.49 -0.75 4.32 4.18 2krkA1 LYS 80 HB2 0.21 0.05 0.11 -0.04 1.87 2.20 2krkA1 LYS 80 HB3 0.15 0.07 0.15 -0.04 1.79 2.12 2krkA1 LYS 80 HG2 0.05 0.01 -0.10 -0.04 1.46 1.38 2krkA1 LYS 80 HG3 0.07 -0.03 0.04 -0.04 1.46 1.50 2krkA1 LYS 80 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.66 2krkA1 LYS 80 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.62 2krkA1 LYS 80 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 2krkA1 LYS 80 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2krkA1 VAL 81 H 0.05 0.49 -0.11 -0.55 8.24 8.12 2krkA1 VAL 81 HA 0.03 0.06 0.54 -0.75 4.13 4.00 2krkA1 VAL 81 HB 0.04 0.01 0.16 -0.04 2.12 2.28 2krkA1 VAL 81 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.85 2krkA1 VAL 81 HG23 0.04 0.06 -0.10 -0.04 0.95 0.90 2krkA1 MET 82 H 0.03 0.60 0.10 -0.55 8.47 8.66 2krkA1 MET 82 HA 0.02 0.06 0.45 -0.75 4.52 4.29 2krkA1 MET 82 HB2 0.02 -0.02 0.10 -0.04 2.15 2.21 2krkA1 MET 82 HB3 0.02 -0.02 0.09 -0.04 2.03 2.07 2krkA1 MET 82 HG2 0.03 -0.07 0.01 -0.04 2.63 2.56 2krkA1 MET 82 HG3 0.03 0.10 0.11 -0.04 2.56 2.76 2krkA1 MET 82 HE3 0.03 0.00 0.09 -0.04 2.10 2.18 2krkA1 GLN 83 H 0.02 0.25 -0.26 -0.55 8.47 7.93 2krkA1 GLN 83 HA 0.02 0.18 0.21 -0.75 4.36 4.01 2krkA1 GLN 83 HB2 0.01 0.13 -0.34 -0.04 2.15 1.91 2krkA1 GLN 83 HB3 0.01 -0.04 0.10 -0.04 2.02 2.05 2krkA1 GLN 83 HG2 0.02 -0.05 -0.02 -0.04 2.40 2.31 2krkA1 GLN 83 HG3 0.02 0.10 -0.50 -0.04 2.39 1.97 2krkA1 GLN 83 HE21 0.01 0.31 -0.07 -0.04 6.97 7.18 2krkA1 GLN 83 HE22 0.00 -0.15 -0.01 -0.04 7.69 7.49 2krkA1 LYS 84 H 0.01 -0.01 -0.39 -0.55 8.42 7.47 2krkA1 LYS 84 HA 0.00 0.13 0.48 -0.75 4.32 4.18 2krkA1 LYS 84 HB2 0.01 0.06 0.03 -0.04 1.87 1.93 2krkA1 LYS 84 HB3 0.01 -0.07 0.10 -0.04 1.79 1.78 2krkA1 LYS 84 HG2 0.00 -0.02 -0.34 -0.04 1.46 1.07 2krkA1 LYS 84 HG3 0.00 0.00 -0.02 -0.04 1.46 1.40 2krkA1 LYS 84 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 2krkA1 LYS 84 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 2krkA1 LYS 84 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2krkA1 LYS 84 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 2krkA1 ASP 85 H 0.01 0.06 -0.05 -0.55 8.40 7.87 2krkA1 ASP 85 HA 0.00 0.09 0.40 -0.75 4.63 4.37 2krkA1 ASP 85 HB2 0.00 0.00 0.19 -0.04 2.71 2.86 2krkA1 ASP 85 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 2krkA1 SER 86 H 0.00 0.46 0.14 -0.55 8.46 8.51 2krkA1 SER 86 HA 0.00 0.06 0.17 -0.75 4.49 3.96 2krkA1 SER 86 HB2 0.00 -0.04 -0.11 -0.04 3.95 3.76 2krkA1 SER 86 HB3 0.00 0.13 -0.18 -0.04 3.93 3.85