============================================================================= 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 -1.229 -27.531 7.639 -99.200 -91.000 HIS 4 0.900 -3.198 -30.367 1.079 -99.200 -91.000 HIS 5 0.900 5.039 -32.536 -2.006 -99.200 -91.000 HIS 6 0.900 2.572 -26.202 0.100 -99.200 -91.000 HIS 7 0.900 4.565 -28.945 -8.445 -99.200 -91.000 HIS 8 0.900 1.449 -21.692 -7.495 -99.200 -91.000 HIS 10 0.900 -0.616 -18.799 0.723 -99.200 -91.000 HIS 23 0.900 6.884 -2.568 -5.972 -99.200 -91.000 TYR 60 0.840 -7.432 5.284 -2.894 -99.200 -91.000 HIS 68 0.900 2.740 13.452 4.709 -99.200 -91.000 PHE 74 1.000 0.675 2.235 1.167 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krkA4 MET 1 HA 0.03 -0.05 0.18 -0.75 4.52 3.93 2krkA4 MET 1 HB2 0.04 -0.02 0.01 -0.04 2.15 2.15 2krkA4 MET 1 HB3 0.02 -0.02 -0.00 -0.04 2.03 1.99 2krkA4 MET 1 HG2 0.02 0.00 0.04 -0.04 2.63 2.65 2krkA4 MET 1 HG3 0.02 0.00 0.01 -0.04 2.56 2.55 2krkA4 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2krkA4 GLY 2 H 0.02 0.10 0.01 -0.55 8.43 8.02 2krkA4 GLY 2 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 2krkA4 GLY 2 HA3 -0.06 0.07 0.40 -0.51 4.01 3.92 2krkA4 HIS 3 H 0.09 0.69 0.11 -0.55 8.41 8.75 2krkA4 HIS 3 HA -0.02 -0.04 0.44 -0.75 4.63 4.26 2krkA4 HIS 3 HB2 -0.05 0.06 0.06 -0.04 3.26 3.29 2krkA4 HIS 3 HB3 -0.11 -0.00 0.02 -0.04 3.20 3.06 2krkA4 HIS 3 HD2 -0.01 0.26 0.17 -0.04 6.97 7.34 2krkA4 HIS 3 HE1 0.01 -0.03 0.02 -0.04 7.75 7.71 2krkA4 HIS 4 H -0.12 0.05 0.16 -0.55 8.41 7.95 2krkA4 HIS 4 HA 0.06 0.08 0.33 -0.75 4.63 4.34 2krkA4 HIS 4 HB2 0.07 0.03 -0.01 -0.04 3.26 3.31 2krkA4 HIS 4 HB3 0.05 0.04 0.08 -0.04 3.20 3.33 2krkA4 HIS 4 HD2 0.11 0.05 -0.35 -0.04 6.97 6.74 2krkA4 HIS 4 HE1 0.08 0.01 0.02 -0.04 7.75 7.81 2krkA4 HIS 5 H 0.21 0.10 0.10 -0.55 8.41 8.28 2krkA4 HIS 5 HA -0.12 0.06 0.41 -0.75 4.63 4.22 2krkA4 HIS 5 HB2 0.00 0.02 0.12 -0.04 3.26 3.36 2krkA4 HIS 5 HB3 0.05 -0.04 0.17 -0.04 3.20 3.34 2krkA4 HIS 5 HD2 0.09 -0.07 -0.16 -0.04 6.97 6.78 2krkA4 HIS 5 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.67 2krkA4 HIS 6 H -0.56 0.19 0.26 -0.55 8.41 7.76 2krkA4 HIS 6 HA 0.11 0.10 0.71 -0.75 4.63 4.80 2krkA4 HIS 6 HB2 0.04 -0.06 -0.01 -0.04 3.26 3.19 2krkA4 HIS 6 HB3 -0.00 0.07 0.05 -0.04 3.20 3.28 2krkA4 HIS 6 HD2 -0.14 -0.03 -0.34 -0.04 6.97 6.42 2krkA4 HIS 6 HE1 -0.14 -0.00 -0.01 -0.04 7.75 7.55 2krkA4 HIS 7 H 0.26 0.13 0.15 -0.55 8.41 8.41 2krkA4 HIS 7 HA 0.02 0.20 0.76 -0.75 4.63 4.85 2krkA4 HIS 7 HB2 0.12 0.04 0.02 -0.04 3.26 3.40 2krkA4 HIS 7 HB3 0.11 -0.01 0.06 -0.04 3.20 3.32 2krkA4 HIS 7 HD2 0.09 -0.01 -0.08 -0.04 6.97 6.93 2krkA4 HIS 7 HE1 0.06 -0.01 0.02 -0.04 7.75 7.79 2krkA4 HIS 8 H 0.19 0.03 -0.03 -0.55 8.41 8.06 2krkA4 HIS 8 HA -0.07 0.16 0.86 -0.75 4.63 4.83 2krkA4 HIS 8 HB2 0.07 0.01 -0.09 -0.04 3.26 3.21 2krkA4 HIS 8 HB3 0.04 -0.04 0.14 -0.04 3.20 3.30 2krkA4 HIS 8 HD2 0.01 -0.04 -0.22 -0.04 6.97 6.67 2krkA4 HIS 8 HE1 0.01 -0.05 0.01 -0.04 7.75 7.68 2krkA4 SER 9 H -0.29 0.14 0.01 -0.55 8.46 7.78 2krkA4 SER 9 HA -0.49 0.12 0.62 -0.75 4.49 3.99 2krkA4 SER 9 HB2 -0.24 -0.01 0.00 -0.04 3.95 3.66 2krkA4 SER 9 HB3 -0.34 0.03 0.07 -0.04 3.93 3.65 2krkA4 HIS 10 H -0.50 0.14 0.15 -0.55 8.41 7.66 2krkA4 HIS 10 HA -0.08 0.20 0.88 -0.75 4.63 4.87 2krkA4 HIS 10 HB2 -0.01 0.13 0.07 -0.04 3.26 3.41 2krkA4 HIS 10 HB3 -0.01 0.01 -0.05 -0.04 3.20 3.11 2krkA4 HIS 10 HD2 -0.06 0.02 0.02 -0.04 6.97 6.91 2krkA4 HIS 10 HE1 -0.03 -0.09 -0.02 -0.04 7.75 7.57 2krkA4 PRO 11 HA -0.01 -0.06 0.43 -0.51 4.44 4.29 2krkA4 PRO 11 HB2 0.05 0.23 0.04 -0.04 2.28 2.56 2krkA4 PRO 11 HB3 0.02 -0.09 0.06 -0.04 2.02 1.97 2krkA4 PRO 11 HG2 0.04 -0.02 0.14 -0.04 2.03 2.15 2krkA4 PRO 11 HG3 0.01 -0.02 0.09 -0.04 2.03 2.07 2krkA4 PRO 11 HD2 0.11 0.23 0.07 -0.04 3.68 4.05 2krkA4 PRO 11 HD3 0.04 0.15 0.19 -0.04 3.65 3.98 2krkA4 ASN 12 H -0.01 0.02 0.21 -0.55 8.53 8.20 2krkA4 ASN 12 HA 0.08 0.30 0.82 -0.75 4.76 5.21 2krkA4 ASN 12 HB2 -0.00 -0.08 0.22 -0.04 2.88 2.98 2krkA4 ASN 12 HB3 -0.05 0.18 0.12 -0.04 2.79 2.99 2krkA4 ASN 12 HD21 -0.02 0.08 0.06 -0.04 7.03 7.10 2krkA4 ASN 12 HD22 -0.03 0.06 0.01 -0.04 7.74 7.74 2krkA4 GLU 13 H 0.02 0.23 0.16 -0.55 8.60 8.46 2krkA4 GLU 13 HA 0.01 0.19 0.39 -0.75 4.29 4.12 2krkA4 GLU 13 HB2 0.01 0.11 0.13 -0.04 2.09 2.29 2krkA4 GLU 13 HB3 0.00 -0.07 0.16 -0.04 1.99 2.04 2krkA4 GLU 13 HG2 -0.01 -0.05 -0.26 -0.04 2.34 1.99 2krkA4 GLU 13 HG3 -0.00 0.06 -0.07 -0.04 2.34 2.29 2krkA4 GLU 14 H -0.01 0.13 -0.08 -0.55 8.60 8.10 2krkA4 GLU 14 HA -0.01 0.08 0.31 -0.75 4.29 3.92 2krkA4 GLU 14 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.07 2krkA4 GLU 14 HB3 -0.01 0.07 0.03 -0.04 1.99 2.04 2krkA4 GLU 14 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 2krkA4 GLU 14 HG3 -0.01 -0.08 0.07 -0.04 2.34 2.28 2krkA4 ALA 15 H -0.00 0.04 -0.42 -0.55 8.40 7.47 2krkA4 ALA 15 HA -0.00 0.11 0.48 -0.75 4.34 4.17 2krkA4 ALA 15 HB3 -0.01 0.03 0.11 -0.04 1.41 1.51 2krkA4 ARG 16 H 0.01 0.61 -0.02 -0.55 8.46 8.51 2krkA4 ARG 16 HA 0.02 0.01 0.38 -0.75 4.34 3.99 2krkA4 ARG 16 HB2 0.02 -0.04 -0.00 -0.04 1.90 1.84 2krkA4 ARG 16 HB3 0.02 0.09 -0.00 -0.04 1.80 1.87 2krkA4 ARG 16 HG2 0.01 0.16 0.18 -0.04 1.67 1.98 2krkA4 ARG 16 HG3 0.01 -0.07 0.01 -0.04 1.67 1.58 2krkA4 ARG 16 HD2 0.01 0.00 0.08 -0.04 3.22 3.27 2krkA4 ARG 16 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 2krkA4 LEU 17 H -0.00 0.62 -0.13 -0.55 8.37 8.32 2krkA4 LEU 17 HA -0.02 0.03 0.47 -0.75 4.35 4.07 2krkA4 LEU 17 HB2 -0.02 -0.01 0.03 -0.04 1.64 1.61 2krkA4 LEU 17 HB3 -0.01 0.08 0.11 -0.04 1.64 1.78 2krkA4 LEU 17 HG -0.02 0.04 -0.38 -0.04 1.64 1.24 2krkA4 LEU 17 HD13 -0.04 -0.02 -0.14 -0.04 0.93 0.68 2krkA4 LEU 17 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.77 2krkA4 ASP 18 H -0.00 0.44 -0.27 -0.55 8.40 8.02 2krkA4 ASP 18 HA -0.00 0.00 0.33 -0.75 4.63 4.21 2krkA4 ASP 18 HB2 -0.00 0.12 0.19 -0.04 2.71 2.97 2krkA4 ASP 18 HB3 0.01 0.13 0.18 -0.04 2.70 2.97 2krkA4 ILE 19 H 0.03 0.42 -0.23 -0.55 8.25 7.91 2krkA4 ILE 19 HA 0.09 0.03 0.39 -0.75 4.18 3.93 2krkA4 ILE 19 HB 0.06 0.13 0.08 -0.04 1.89 2.13 2krkA4 ILE 19 HG12 0.06 -0.04 0.04 -0.04 1.49 1.51 2krkA4 ILE 19 HG13 0.03 0.36 0.15 -0.04 1.21 1.72 2krkA4 ILE 19 HG23 0.16 -0.01 -0.05 -0.04 0.93 0.99 2krkA4 ILE 19 HD13 0.03 -0.05 -0.03 -0.04 0.88 0.79 2krkA4 LEU 20 H 0.04 0.42 -0.25 -0.55 8.37 8.03 2krkA4 LEU 20 HA 0.09 0.01 0.44 -0.75 4.35 4.14 2krkA4 LEU 20 HB2 -0.04 0.23 0.18 -0.04 1.64 1.98 2krkA4 LEU 20 HB3 -0.11 -0.07 -0.00 -0.04 1.64 1.42 2krkA4 LEU 20 HG 0.02 0.12 0.08 -0.04 1.64 1.81 2krkA4 LEU 20 HD13 -0.06 -0.04 -0.01 -0.04 0.93 0.78 2krkA4 LEU 20 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 2krkA4 LYS 21 H 0.01 0.48 -0.15 -0.55 8.42 8.20 2krkA4 LYS 21 HA -0.00 -0.01 0.36 -0.75 4.32 3.91 2krkA4 LYS 21 HB2 -0.00 0.21 0.15 -0.04 1.87 2.19 2krkA4 LYS 21 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.74 2krkA4 LYS 21 HG2 -0.02 -0.05 -0.01 -0.04 1.46 1.34 2krkA4 LYS 21 HG3 -0.02 0.09 0.01 -0.04 1.46 1.50 2krkA4 LYS 21 HD2 -0.02 -0.08 -0.13 -0.04 1.69 1.42 2krkA4 LYS 21 HD3 -0.01 -0.05 -0.15 -0.04 1.68 1.43 2krkA4 LYS 21 HE2 -0.01 0.06 -0.01 -0.04 2.99 2.99 2krkA4 LYS 21 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2krkA4 ILE 22 H 0.04 0.40 -0.33 -0.55 8.25 7.80 2krkA4 ILE 22 HA -0.03 0.05 0.45 -0.75 4.18 3.89 2krkA4 ILE 22 HB -0.02 0.11 0.22 -0.04 1.89 2.17 2krkA4 ILE 22 HG12 -0.03 -0.03 -0.00 -0.04 1.49 1.38 2krkA4 ILE 22 HG13 0.00 0.30 0.02 -0.04 1.21 1.49 2krkA4 ILE 22 HG23 -0.21 -0.02 -0.11 -0.04 0.93 0.56 2krkA4 ILE 22 HD13 -0.01 -0.04 -0.05 -0.04 0.88 0.74 2krkA4 HIS 23 H 0.16 0.56 0.06 -0.55 8.41 8.65 2krkA4 HIS 23 HA 0.03 0.06 0.35 -0.75 4.63 4.32 2krkA4 HIS 23 HB2 0.07 0.04 0.11 -0.04 3.26 3.44 2krkA4 HIS 23 HB3 0.05 -0.01 0.03 -0.04 3.20 3.23 2krkA4 HIS 23 HD2 0.03 0.24 0.06 -0.04 6.97 7.26 2krkA4 HIS 23 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 2krkA4 SER 24 H 0.13 0.49 -0.25 -0.55 8.46 8.28 2krkA4 SER 24 HA 0.15 0.01 0.31 -0.75 4.49 4.21 2krkA4 SER 24 HB2 0.10 -0.07 -0.03 -0.04 3.95 3.91 2krkA4 SER 24 HB3 0.11 -0.01 0.04 -0.04 3.93 4.03 2krkA4 ARG 25 H 0.04 0.32 -0.57 -0.55 8.46 7.69 2krkA4 ARG 25 HA 0.03 0.04 0.41 -0.75 4.34 4.06 2krkA4 ARG 25 HB2 -0.00 0.24 0.12 -0.04 1.90 2.22 2krkA4 ARG 25 HB3 0.00 -0.08 0.10 -0.04 1.80 1.78 2krkA4 ARG 25 HG2 0.01 -0.09 0.08 -0.04 1.67 1.62 2krkA4 ARG 25 HG3 0.01 0.34 0.16 -0.04 1.67 2.14 2krkA4 ARG 25 HD2 -0.01 -0.06 0.05 -0.04 3.22 3.15 2krkA4 ARG 25 HD3 -0.01 -0.08 0.03 -0.04 3.22 3.12 2krkA4 LYS 26 H 0.05 0.35 -0.53 -0.55 8.42 7.74 2krkA4 LYS 26 HA 0.02 0.11 0.73 -0.75 4.32 4.44 2krkA4 LYS 26 HB2 0.05 0.14 0.09 -0.04 1.87 2.10 2krkA4 LYS 26 HB3 0.03 -0.06 0.16 -0.04 1.79 1.88 2krkA4 LYS 26 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 2krkA4 LYS 26 HG3 0.01 0.01 -0.06 -0.04 1.46 1.38 2krkA4 LYS 26 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 2krkA4 LYS 26 HD3 0.04 0.01 0.03 -0.04 1.68 1.71 2krkA4 LYS 26 HE2 0.03 -0.04 0.01 -0.04 2.99 2.95 2krkA4 LYS 26 HE3 0.03 0.02 0.04 -0.04 2.99 3.04 2krkA4 MET 27 H 0.06 0.52 -0.26 -0.55 8.47 8.24 2krkA4 MET 27 HA 0.04 0.11 0.65 -0.75 4.52 4.57 2krkA4 MET 27 HB2 0.09 -0.01 -0.01 -0.04 2.15 2.18 2krkA4 MET 27 HB3 0.06 -0.05 0.21 -0.04 2.03 2.21 2krkA4 MET 27 HG2 0.03 0.07 0.05 -0.04 2.63 2.75 2krkA4 MET 27 HG3 0.06 -0.04 -0.44 -0.04 2.56 2.09 2krkA4 MET 27 HE3 0.07 0.01 -0.07 -0.04 2.10 2.07 2krkA4 ASN 28 H 0.06 0.19 0.20 -0.55 8.53 8.44 2krkA4 ASN 28 HA 0.06 0.19 0.91 -0.75 4.76 5.17 2krkA4 ASN 28 HB2 0.10 0.08 0.00 -0.04 2.88 3.02 2krkA4 ASN 28 HB3 0.10 -0.01 0.02 -0.04 2.79 2.86 2krkA4 ASN 28 HD21 0.07 -0.05 -0.14 -0.04 7.03 6.87 2krkA4 ASN 28 HD22 0.04 0.02 -0.06 -0.04 7.74 7.70 2krkA4 LEU 29 H 0.07 0.20 0.16 -0.55 8.37 8.26 2krkA4 LEU 29 HA 0.17 0.29 0.91 -0.75 4.35 4.96 2krkA4 LEU 29 HB2 0.05 0.00 -0.03 -0.04 1.64 1.62 2krkA4 LEU 29 HB3 0.08 -0.05 0.04 -0.04 1.64 1.67 2krkA4 LEU 29 HG 0.10 0.10 -0.30 -0.04 1.64 1.50 2krkA4 LEU 29 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 2krkA4 LEU 29 HD23 0.32 0.03 -0.11 -0.04 0.89 1.10 2krkA4 THR 30 H 0.16 0.52 0.17 -0.55 8.28 8.57 2krkA4 THR 30 HA 0.01 0.10 0.58 -0.75 4.39 4.33 2krkA4 THR 30 HB 0.22 0.13 0.01 -0.04 4.32 4.65 2krkA4 THR 30 HG23 0.08 -0.02 0.09 -0.04 1.22 1.33 2krkA4 ARG 31 H -0.06 0.18 0.17 -0.55 8.46 8.20 2krkA4 ARG 31 HA -0.01 0.12 0.20 -0.75 4.34 3.89 2krkA4 ARG 31 HB2 -0.02 0.03 0.12 -0.04 1.90 1.99 2krkA4 ARG 31 HB3 -0.04 0.06 0.14 -0.04 1.80 1.92 2krkA4 ARG 31 HG2 -0.05 0.05 0.05 -0.04 1.67 1.67 2krkA4 ARG 31 HG3 -0.07 -0.09 0.13 -0.04 1.67 1.60 2krkA4 ARG 31 HD2 -0.02 -0.02 -0.28 -0.04 3.22 2.86 2krkA4 ARG 31 HD3 -0.02 0.04 -0.11 -0.04 3.22 3.08 2krkA4 GLY 32 H 0.00 -0.04 -0.70 -0.55 8.43 7.15 2krkA4 GLY 32 HA2 -0.01 0.26 0.83 -0.51 4.01 4.59 2krkA4 GLY 32 HA3 -0.00 -0.02 0.30 -0.51 4.01 3.78 2krkA4 ILE 33 H 0.00 0.48 -0.13 -0.55 8.25 8.05 2krkA4 ILE 33 HA 0.00 -0.07 0.49 -0.75 4.18 3.86 2krkA4 ILE 33 HB 0.03 0.00 0.14 -0.04 1.89 2.02 2krkA4 ILE 33 HG12 -0.12 -0.05 -0.41 -0.04 1.49 0.86 2krkA4 ILE 33 HG13 -0.01 -0.16 -0.01 -0.04 1.21 0.99 2krkA4 ILE 33 HG23 -0.03 0.03 -0.01 -0.04 0.93 0.88 2krkA4 ILE 33 HD13 -0.17 0.03 -0.16 -0.04 0.88 0.53 2krkA4 ASN 34 H -0.02 0.14 0.16 -0.55 8.53 8.26 2krkA4 ASN 34 HA -0.04 0.21 0.90 -0.75 4.76 5.07 2krkA4 ASN 34 HB2 -0.02 0.16 0.09 -0.04 2.88 3.07 2krkA4 ASN 34 HB3 -0.02 -0.01 0.23 -0.04 2.79 2.95 2krkA4 ASN 34 HD21 -0.01 0.10 0.03 -0.04 7.03 7.11 2krkA4 ASN 34 HD22 -0.01 0.03 0.01 -0.04 7.74 7.72 2krkA4 LEU 35 H -0.08 0.37 0.02 -0.55 8.37 8.14 2krkA4 LEU 35 HA -0.19 0.10 0.42 -0.75 4.35 3.93 2krkA4 LEU 35 HB2 -0.08 0.02 0.06 -0.04 1.64 1.59 2krkA4 LEU 35 HB3 -0.13 0.04 0.02 -0.04 1.64 1.53 2krkA4 LEU 35 HG -0.14 0.04 -0.08 -0.04 1.64 1.42 2krkA4 LEU 35 HD13 -0.09 0.03 -0.10 -0.04 0.93 0.73 2krkA4 LEU 35 HD23 -0.42 0.00 -0.11 -0.04 0.89 0.32 2krkA4 ARG 36 H -0.05 0.11 -0.14 -0.55 8.46 7.83 2krkA4 ARG 36 HA -0.03 0.10 0.41 -0.75 4.34 4.07 2krkA4 ARG 36 HB2 -0.02 0.05 0.06 -0.04 1.90 1.94 2krkA4 ARG 36 HB3 -0.02 -0.02 0.06 -0.04 1.80 1.78 2krkA4 ARG 36 HG2 -0.01 0.03 -0.31 -0.04 1.67 1.34 2krkA4 ARG 36 HG3 -0.01 -0.02 -0.03 -0.04 1.67 1.57 2krkA4 ARG 36 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.14 2krkA4 ARG 36 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.14 2krkA4 LYS 37 H -0.03 0.07 -0.24 -0.55 8.42 7.67 2krkA4 LYS 37 HA -0.01 0.09 0.32 -0.75 4.32 3.97 2krkA4 LYS 37 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.86 2krkA4 LYS 37 HB3 -0.02 0.09 0.05 -0.04 1.79 1.87 2krkA4 LYS 37 HG2 -0.01 0.03 0.02 -0.04 1.46 1.46 2krkA4 LYS 37 HG3 -0.01 0.01 -0.00 -0.04 1.46 1.42 2krkA4 LYS 37 HD2 -0.00 -0.03 -0.15 -0.04 1.69 1.46 2krkA4 LYS 37 HD3 -0.00 0.02 -0.30 -0.04 1.68 1.36 2krkA4 LYS 37 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.94 2krkA4 LYS 37 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 2krkA4 ILE 38 H -0.04 0.20 -0.44 -0.55 8.25 7.43 2krkA4 ILE 38 HA 0.01 0.07 0.43 -0.75 4.18 3.93 2krkA4 ILE 38 HB -0.08 0.18 0.12 -0.04 1.89 2.07 2krkA4 ILE 38 HG12 -0.07 0.21 0.11 -0.04 1.49 1.70 2krkA4 ILE 38 HG13 -0.15 -0.04 0.01 -0.04 1.21 0.99 2krkA4 ILE 38 HG23 0.06 -0.00 -0.19 -0.04 0.93 0.76 2krkA4 ILE 38 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.83 2krkA4 ALA 39 H -0.03 0.46 -0.07 -0.55 8.40 8.22 2krkA4 ALA 39 HA -0.00 0.03 0.34 -0.75 4.34 3.96 2krkA4 ALA 39 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 2krkA4 GLU 40 H -0.01 0.58 -0.28 -0.55 8.60 8.34 2krkA4 GLU 40 HA -0.00 0.02 0.42 -0.75 4.29 3.97 2krkA4 GLU 40 HB2 -0.00 0.10 0.03 -0.04 2.09 2.17 2krkA4 GLU 40 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.98 2krkA4 GLU 40 HG2 -0.00 -0.07 -0.03 -0.04 2.34 2.20 2krkA4 GLU 40 HG3 -0.01 0.19 -0.08 -0.04 2.34 2.40 2krkA4 LEU 41 H 0.00 0.33 -0.58 -0.55 8.37 7.57 2krkA4 LEU 41 HA 0.00 0.09 0.67 -0.75 4.35 4.36 2krkA4 LEU 41 HB2 0.01 0.17 0.13 -0.04 1.64 1.91 2krkA4 LEU 41 HB3 0.01 -0.07 0.12 -0.04 1.64 1.65 2krkA4 LEU 41 HG 0.00 0.33 0.07 -0.04 1.64 2.01 2krkA4 LEU 41 HD13 0.01 -0.05 -0.00 -0.04 0.93 0.84 2krkA4 LEU 41 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2krkA4 MET 42 H 0.00 0.31 -0.49 -0.55 8.47 7.75 2krkA4 MET 42 HA 0.00 0.21 0.82 -0.75 4.52 4.80 2krkA4 MET 42 HB2 0.01 0.03 0.19 -0.04 2.15 2.33 2krkA4 MET 42 HB3 0.01 -0.09 0.01 -0.04 2.03 1.91 2krkA4 MET 42 HG2 0.02 0.03 -0.15 -0.04 2.63 2.49 2krkA4 MET 42 HG3 0.02 0.19 -0.14 -0.04 2.56 2.59 2krkA4 MET 42 HE3 0.02 -0.02 -0.24 -0.04 2.10 1.82 2krkA4 PRO 43 HA -0.02 0.01 0.36 -0.51 4.44 4.28 2krkA4 PRO 43 HB2 -0.04 0.02 0.05 -0.04 2.28 2.27 2krkA4 PRO 43 HB3 -0.02 0.04 0.04 -0.04 2.02 2.04 2krkA4 PRO 43 HG2 -0.02 0.01 0.11 -0.04 2.03 2.09 2krkA4 PRO 43 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 2krkA4 PRO 43 HD2 -0.01 0.08 0.16 -0.04 3.68 3.88 2krkA4 PRO 43 HD3 -0.01 0.25 -0.24 -0.04 3.65 3.62 2krkA4 GLY 44 H -0.03 0.18 0.27 -0.55 8.43 8.30 2krkA4 GLY 44 HA2 -0.08 0.16 0.34 -0.51 4.01 3.92 2krkA4 GLY 44 HA3 -0.26 0.02 0.36 -0.51 4.01 3.62 2krkA4 ALA 45 H -0.01 0.21 -0.41 -0.55 8.40 7.63 2krkA4 ALA 45 HA -0.01 0.08 0.39 -0.75 4.34 4.06 2krkA4 ALA 45 HB3 0.01 -0.01 -0.07 -0.04 1.41 1.30 2krkA4 SER 46 H 0.01 0.10 0.18 -0.55 8.46 8.20 2krkA4 SER 46 HA 0.03 0.23 0.67 -0.75 4.49 4.67 2krkA4 SER 46 HB2 0.03 -0.06 0.19 -0.04 3.95 4.08 2krkA4 SER 46 HB3 0.03 0.19 0.14 -0.04 3.93 4.25 2krkA4 GLY 47 H 0.02 0.24 0.17 -0.55 8.43 8.32 2krkA4 GLY 47 HA2 0.03 0.10 0.40 -0.51 4.01 4.02 2krkA4 GLY 47 HA3 0.03 0.12 0.33 -0.51 4.01 3.98 2krkA4 ALA 48 H 0.02 0.09 -0.20 -0.55 8.40 7.76 2krkA4 ALA 48 HA -0.01 0.12 0.46 -0.75 4.34 4.17 2krkA4 ALA 48 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 2krkA4 GLU 49 H 0.01 0.06 -0.22 -0.55 8.60 7.90 2krkA4 GLU 49 HA -0.00 0.11 0.39 -0.75 4.29 4.03 2krkA4 GLU 49 HB2 0.01 0.09 0.08 -0.04 2.09 2.23 2krkA4 GLU 49 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 2krkA4 GLU 49 HG2 0.01 -0.14 0.11 -0.04 2.34 2.28 2krkA4 GLU 49 HG3 0.01 0.03 0.08 -0.04 2.34 2.41 2krkA4 VAL 50 H 0.00 0.49 -0.20 -0.55 8.24 7.98 2krkA4 VAL 50 HA 0.02 0.04 0.38 -0.75 4.13 3.82 2krkA4 VAL 50 HB 0.00 0.07 0.09 -0.04 2.12 2.23 2krkA4 VAL 50 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 2krkA4 VAL 50 HG23 0.02 0.07 -0.08 -0.04 0.95 0.91 2krkA4 LYS 51 H -0.07 0.57 -0.18 -0.55 8.42 8.19 2krkA4 LYS 51 HA -0.33 0.02 0.46 -0.75 4.32 3.71 2krkA4 LYS 51 HB2 -0.26 0.02 0.12 -0.04 1.87 1.71 2krkA4 LYS 51 HB3 -0.10 0.09 0.15 -0.04 1.79 1.89 2krkA4 LYS 51 HG2 -0.12 -0.00 -0.14 -0.04 1.46 1.16 2krkA4 LYS 51 HG3 -0.47 -0.02 0.05 -0.04 1.46 0.98 2krkA4 LYS 51 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 2krkA4 LYS 51 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 2krkA4 LYS 51 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2krkA4 LYS 51 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.91 2krkA4 GLY 52 H -0.04 0.52 -0.23 -0.55 8.43 8.13 2krkA4 GLY 52 HA2 -0.03 0.01 0.47 -0.51 4.01 3.95 2krkA4 GLY 52 HA3 -0.02 0.09 0.31 -0.51 4.01 3.89 2krkA4 VAL 53 H 0.01 0.59 -0.12 -0.55 8.24 8.17 2krkA4 VAL 53 HA 0.04 0.01 0.37 -0.75 4.13 3.80 2krkA4 VAL 53 HB 0.09 0.13 0.13 -0.04 2.12 2.44 2krkA4 VAL 53 HG13 0.19 -0.02 -0.08 -0.04 0.97 1.02 2krkA4 VAL 53 HG23 0.05 0.08 -0.06 -0.04 0.95 0.97 2krkA4 CYS 54 H 0.03 0.56 -0.20 -0.55 8.50 8.34 2krkA4 CYS 54 HA 0.09 -0.03 0.37 -0.75 4.58 4.25 2krkA4 CYS 54 HB2 0.12 -0.01 0.08 -0.04 2.97 3.11 2krkA4 CYS 54 HB3 -0.06 0.14 0.17 -0.04 2.97 3.18 2krkA4 THR 55 H -0.04 0.60 -0.15 -0.55 8.28 8.14 2krkA4 THR 55 HA -0.04 0.03 0.41 -0.75 4.39 4.03 2krkA4 THR 55 HB -0.04 0.09 0.17 -0.04 4.32 4.50 2krkA4 THR 55 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.06 2krkA4 GLU 56 H -0.04 0.69 -0.06 -0.55 8.60 8.64 2krkA4 GLU 56 HA -0.13 0.01 0.44 -0.75 4.29 3.86 2krkA4 GLU 56 HB2 0.04 0.06 0.14 -0.04 2.09 2.29 2krkA4 GLU 56 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.93 2krkA4 GLU 56 HG2 -0.03 0.21 0.09 -0.04 2.34 2.57 2krkA4 GLU 56 HG3 -0.00 -0.01 -0.02 -0.04 2.34 2.27 2krkA4 ALA 57 H -0.10 0.67 -0.20 -0.55 8.40 8.22 2krkA4 ALA 57 HA 0.04 0.00 0.33 -0.75 4.34 3.96 2krkA4 ALA 57 HB3 -0.82 0.03 -0.01 -0.04 1.41 0.58 2krkA4 GLY 58 H -0.14 0.51 -0.22 -0.55 8.43 8.04 2krkA4 GLY 58 HA2 -0.07 0.00 0.48 -0.51 4.01 3.91 2krkA4 GLY 58 HA3 -0.06 0.13 0.32 -0.51 4.01 3.88 2krkA4 MET 59 H -0.11 0.36 -0.29 -0.55 8.47 7.88 2krkA4 MET 59 HA -0.11 0.01 0.48 -0.75 4.52 4.14 2krkA4 MET 59 HB2 -0.37 0.23 0.22 -0.04 2.15 2.19 2krkA4 MET 59 HB3 -0.25 -0.05 0.05 -0.04 2.03 1.73 2krkA4 MET 59 HG2 -0.11 0.16 0.09 -0.04 2.63 2.72 2krkA4 MET 59 HG3 -0.16 -0.05 0.03 -0.04 2.56 2.34 2krkA4 MET 59 HE3 -0.07 -0.01 -0.01 -0.04 2.10 1.97 2krkA4 TYR 60 H -0.14 0.57 -0.05 -0.55 8.29 8.11 2krkA4 TYR 60 HA -0.05 0.03 0.40 -0.75 4.56 4.19 2krkA4 TYR 60 HB2 -0.10 0.10 0.18 -0.04 3.06 3.19 2krkA4 TYR 60 HB3 -0.06 -0.08 0.03 -0.04 2.98 2.83 2krkA4 TYR 60 HD2 -0.07 -0.01 -0.06 -0.04 7.15 6.97 2krkA4 TYR 60 HE2 -0.04 -0.04 -0.11 -0.04 6.85 6.62 2krkA4 ALA 61 H 0.01 0.45 -0.27 -0.55 8.40 8.03 2krkA4 ALA 61 HA -0.01 -0.03 0.50 -0.75 4.34 4.04 2krkA4 ALA 61 HB3 -0.04 0.08 0.07 -0.04 1.41 1.48 2krkA4 LEU 62 H -0.04 0.68 0.01 -0.55 8.37 8.49 2krkA4 LEU 62 HA -0.03 0.02 0.29 -0.75 4.35 3.88 2krkA4 LEU 62 HB2 -0.04 0.05 0.17 -0.04 1.64 1.78 2krkA4 LEU 62 HB3 -0.03 -0.05 0.01 -0.04 1.64 1.53 2krkA4 LEU 62 HG -0.03 0.23 0.12 -0.04 1.64 1.91 2krkA4 LEU 62 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.81 2krkA4 LEU 62 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.78 2krkA4 ARG 63 H -0.04 0.58 -0.12 -0.55 8.46 8.33 2krkA4 ARG 63 HA -0.03 0.01 0.41 -0.75 4.34 3.98 2krkA4 ARG 63 HB2 -0.02 -0.06 0.07 -0.04 1.90 1.84 2krkA4 ARG 63 HB3 -0.05 0.04 0.12 -0.04 1.80 1.87 2krkA4 ARG 63 HG2 -0.00 0.13 0.11 -0.04 1.67 1.87 2krkA4 ARG 63 HG3 0.01 0.02 -0.19 -0.04 1.67 1.48 2krkA4 ARG 63 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.10 2krkA4 ARG 63 HD3 -0.05 -0.03 -0.05 -0.04 3.22 3.05 2krkA4 GLU 64 H -0.01 0.27 -0.63 -0.55 8.60 7.69 2krkA4 GLU 64 HA -0.01 0.12 0.63 -0.75 4.29 4.28 2krkA4 GLU 64 HB2 -0.01 0.12 0.15 -0.04 2.09 2.32 2krkA4 GLU 64 HB3 -0.01 -0.09 0.18 -0.04 1.99 2.03 2krkA4 GLU 64 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.26 2krkA4 GLU 64 HG3 0.03 -0.00 -0.08 -0.04 2.34 2.24 2krkA4 ARG 65 H -0.02 0.45 -0.43 -0.55 8.46 7.91 2krkA4 ARG 65 HA -0.02 0.04 0.26 -0.75 4.34 3.87 2krkA4 ARG 65 HB2 -0.01 0.13 -0.34 -0.04 1.90 1.63 2krkA4 ARG 65 HB3 -0.01 -0.09 0.19 -0.04 1.80 1.85 2krkA4 ARG 65 HG2 -0.01 0.09 -0.07 -0.04 1.67 1.64 2krkA4 ARG 65 HG3 -0.01 -0.05 -0.03 -0.04 1.67 1.54 2krkA4 ARG 65 HD2 -0.01 -0.06 0.05 -0.04 3.22 3.16 2krkA4 ARG 65 HD3 -0.01 0.06 0.05 -0.04 3.22 3.28 2krkA4 ARG 66 H -0.04 0.49 -0.44 -0.55 8.46 7.91 2krkA4 ARG 66 HA -0.12 0.04 0.70 -0.75 4.34 4.21 2krkA4 ARG 66 HB2 -0.09 0.01 0.09 -0.04 1.90 1.86 2krkA4 ARG 66 HB3 -0.25 -0.00 -0.08 -0.04 1.80 1.43 2krkA4 ARG 66 HG2 -0.11 -0.04 -0.04 -0.04 1.67 1.44 2krkA4 ARG 66 HG3 -0.06 0.28 -0.10 -0.04 1.67 1.75 2krkA4 ARG 66 HD2 -0.10 -0.07 -0.00 -0.04 3.22 3.00 2krkA4 ARG 66 HD3 -0.04 -0.02 0.00 -0.04 3.22 3.12 2krkA4 VAL 67 H -0.08 0.17 0.12 -0.55 8.24 7.90 2krkA4 VAL 67 HA -0.01 0.11 0.36 -0.75 4.13 3.84 2krkA4 VAL 67 HB 0.06 -0.07 0.09 -0.04 2.12 2.16 2krkA4 VAL 67 HG13 0.04 -0.00 -0.06 -0.04 0.97 0.90 2krkA4 VAL 67 HG23 0.01 0.03 0.02 -0.04 0.95 0.97 2krkA4 HIS 68 H -0.12 0.04 -0.09 -0.55 8.41 7.70 2krkA4 HIS 68 HA 0.04 0.18 0.59 -0.75 4.63 4.68 2krkA4 HIS 68 HB2 0.04 0.03 -0.51 -0.04 3.26 2.78 2krkA4 HIS 68 HB3 0.03 0.01 -0.09 -0.04 3.20 3.10 2krkA4 HIS 68 HD2 0.03 -0.08 -0.20 -0.04 6.97 6.68 2krkA4 HIS 68 HE1 0.01 0.04 0.01 -0.04 7.75 7.78 2krkA4 VAL 69 H 0.10 0.70 0.22 -0.55 8.24 8.72 2krkA4 VAL 69 HA 0.00 0.05 0.36 -0.75 4.13 3.79 2krkA4 VAL 69 HB 0.19 -0.01 0.10 -0.04 2.12 2.35 2krkA4 VAL 69 HG13 -0.18 0.02 -0.12 -0.04 0.97 0.64 2krkA4 VAL 69 HG23 0.00 0.06 0.05 -0.04 0.95 1.02 2krkA4 THR 70 H 0.05 0.17 0.18 -0.55 8.28 8.13 2krkA4 THR 70 HA 0.15 0.12 0.84 -0.75 4.39 4.75 2krkA4 THR 70 HB 0.07 -0.08 0.13 -0.04 4.32 4.40 2krkA4 THR 70 HG23 0.07 0.07 -0.02 -0.04 1.22 1.30 2krkA4 GLN 71 H 0.11 0.20 0.16 -0.55 8.47 8.39 2krkA4 GLN 71 HA 0.22 0.11 0.35 -0.75 4.36 4.29 2krkA4 GLN 71 HB2 0.03 -0.06 0.17 -0.04 2.15 2.25 2krkA4 GLN 71 HB3 0.04 0.04 0.13 -0.04 2.02 2.20 2krkA4 GLN 71 HG2 0.04 0.01 -0.18 -0.04 2.40 2.23 2krkA4 GLN 71 HG3 -0.00 0.07 0.04 -0.04 2.39 2.46 2krkA4 GLN 71 HE21 0.00 0.02 -0.06 -0.04 6.97 6.89 2krkA4 GLN 71 HE22 -0.00 0.04 0.01 -0.04 7.69 7.70 2krkA4 GLU 72 H 0.05 0.09 -0.20 -0.55 8.60 7.99 2krkA4 GLU 72 HA -0.01 0.08 0.34 -0.75 4.29 3.94 2krkA4 GLU 72 HB2 -0.01 -0.01 0.01 -0.04 2.09 2.04 2krkA4 GLU 72 HB3 -0.05 0.10 -0.01 -0.04 1.99 1.99 2krkA4 GLU 72 HG2 -0.01 0.04 0.02 -0.04 2.34 2.36 2krkA4 GLU 72 HG3 0.02 -0.11 0.05 -0.04 2.34 2.26 2krkA4 ASP 73 H 0.01 0.19 -0.39 -0.55 8.40 7.66 2krkA4 ASP 73 HA -0.33 0.09 0.37 -0.75 4.63 4.01 2krkA4 ASP 73 HB2 -0.15 0.10 0.13 -0.04 2.71 2.75 2krkA4 ASP 73 HB3 -0.05 0.11 0.14 -0.04 2.70 2.86 2krkA4 PHE 74 H 0.17 0.27 -0.14 -0.55 8.34 8.08 2krkA4 PHE 74 HA 0.02 0.11 0.42 -0.75 4.62 4.42 2krkA4 PHE 74 HB2 -0.01 0.08 0.17 -0.04 3.15 3.35 2krkA4 PHE 74 HB3 0.00 -0.02 -0.03 -0.04 3.06 2.98 2krkA4 PHE 74 HD2 0.01 0.02 -0.12 -0.04 7.28 7.15 2krkA4 PHE 74 HE2 0.03 0.01 -0.15 -0.04 7.38 7.23 2krkA4 PHE 74 HZ 0.03 0.07 -0.08 -0.04 7.32 7.30 2krkA4 GLU 75 H 0.10 0.51 -0.03 -0.55 8.60 8.63 2krkA4 GLU 75 HA 0.04 0.06 0.46 -0.75 4.29 4.09 2krkA4 GLU 75 HB2 -0.00 0.04 0.02 -0.04 2.09 2.11 2krkA4 GLU 75 HB3 0.03 -0.02 0.04 -0.04 1.99 1.99 2krkA4 GLU 75 HG2 0.02 0.17 0.08 -0.04 2.34 2.57 2krkA4 GLU 75 HG3 -0.03 0.09 -0.00 -0.04 2.34 2.36 2krkA4 MET 76 H -0.13 0.55 -0.17 -0.55 8.47 8.17 2krkA4 MET 76 HA -0.13 0.04 0.56 -0.75 4.52 4.23 2krkA4 MET 76 HB2 -0.65 0.09 0.16 -0.04 2.15 1.71 2krkA4 MET 76 HB3 -0.69 -0.02 -0.01 -0.04 2.03 1.27 2krkA4 MET 76 HG2 -0.18 0.04 0.06 -0.04 2.63 2.52 2krkA4 MET 76 HG3 -0.29 -0.05 -0.03 -0.04 2.56 2.15 2krkA4 MET 76 HE3 -0.09 0.00 -0.00 -0.04 2.10 1.97 2krkA4 ALA 77 H -0.11 0.44 -0.31 -0.55 8.40 7.87 2krkA4 ALA 77 HA 0.23 0.06 0.55 -0.75 4.34 4.42 2krkA4 ALA 77 HB3 0.12 0.03 0.14 -0.04 1.41 1.67 2krkA4 VAL 78 H 0.04 0.62 0.03 -0.55 8.24 8.39 2krkA4 VAL 78 HA 0.04 -0.01 0.42 -0.75 4.13 3.82 2krkA4 VAL 78 HB 0.02 0.09 0.18 -0.04 2.12 2.38 2krkA4 VAL 78 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.76 2krkA4 VAL 78 HG23 0.06 0.08 -0.02 -0.04 0.95 1.03 2krkA4 ALA 79 H 0.00 0.61 -0.19 -0.55 8.40 8.27 2krkA4 ALA 79 HA 0.01 -0.01 0.46 -0.75 4.34 4.04 2krkA4 ALA 79 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 2krkA4 LYS 80 H 0.04 0.29 -0.49 -0.55 8.42 7.70 2krkA4 LYS 80 HA 0.04 0.04 0.49 -0.75 4.32 4.14 2krkA4 LYS 80 HB2 0.12 0.05 0.13 -0.04 1.87 2.14 2krkA4 LYS 80 HB3 0.10 0.11 0.19 -0.04 1.79 2.15 2krkA4 LYS 80 HG2 0.03 0.00 -0.13 -0.04 1.46 1.33 2krkA4 LYS 80 HG3 0.05 -0.03 0.05 -0.04 1.46 1.49 2krkA4 LYS 80 HD2 0.12 -0.00 -0.01 -0.04 1.69 1.76 2krkA4 LYS 80 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 2krkA4 LYS 80 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2krkA4 LYS 80 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2krkA4 VAL 81 H 0.03 0.47 -0.09 -0.55 8.24 8.11 2krkA4 VAL 81 HA 0.02 0.06 0.51 -0.75 4.13 3.96 2krkA4 VAL 81 HB 0.02 0.02 0.14 -0.04 2.12 2.26 2krkA4 VAL 81 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 2krkA4 VAL 81 HG23 0.03 0.06 -0.06 -0.04 0.95 0.93 2krkA4 MET 82 H 0.01 0.65 0.08 -0.55 8.47 8.67 2krkA4 MET 82 HA 0.00 0.08 0.58 -0.75 4.52 4.43 2krkA4 MET 82 HB2 0.01 0.03 0.13 -0.04 2.15 2.28 2krkA4 MET 82 HB3 0.00 -0.04 0.07 -0.04 2.03 2.02 2krkA4 MET 82 HG2 0.01 0.00 0.08 -0.04 2.63 2.69 2krkA4 MET 82 HG3 0.00 0.11 0.09 -0.04 2.56 2.73 2krkA4 MET 82 HE3 -0.01 0.01 0.03 -0.04 2.10 2.09 2krkA4 GLN 83 H 0.01 0.27 -0.23 -0.55 8.47 7.97 2krkA4 GLN 83 HA 0.01 0.19 0.31 -0.75 4.36 4.12 2krkA4 GLN 83 HB2 0.00 0.13 -0.18 -0.04 2.15 2.07 2krkA4 GLN 83 HB3 0.01 -0.08 0.17 -0.04 2.02 2.07 2krkA4 GLN 83 HG2 0.01 -0.03 0.04 -0.04 2.40 2.38 2krkA4 GLN 83 HG3 0.01 0.10 -0.45 -0.04 2.39 2.01 2krkA4 GLN 83 HE21 0.01 0.13 -0.12 -0.04 6.97 6.95 2krkA4 GLN 83 HE22 0.00 -0.11 -0.01 -0.04 7.69 7.53 2krkA4 LYS 84 H 0.00 0.07 -0.34 -0.55 8.42 7.61 2krkA4 LYS 84 HA 0.00 0.08 0.42 -0.75 4.32 4.07 2krkA4 LYS 84 HB2 0.00 0.04 0.04 -0.04 1.87 1.90 2krkA4 LYS 84 HB3 0.00 -0.02 0.15 -0.04 1.79 1.88 2krkA4 LYS 84 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.42 2krkA4 LYS 84 HG3 -0.00 0.00 -0.13 -0.04 1.46 1.29 2krkA4 LYS 84 HD2 -0.00 0.04 0.01 -0.04 1.69 1.69 2krkA4 LYS 84 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2krkA4 LYS 84 HE2 0.00 0.00 0.05 -0.04 2.99 3.00 2krkA4 LYS 84 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2krkA4 ASP 85 H 0.00 0.31 0.33 -0.55 8.40 8.49 2krkA4 ASP 85 HA 0.00 0.02 0.32 -0.75 4.63 4.22 2krkA4 ASP 85 HB2 0.00 0.21 0.09 -0.04 2.71 2.97 2krkA4 ASP 85 HB3 0.00 -0.04 0.19 -0.04 2.70 2.81 2krkA4 SER 86 H 0.00 0.24 -0.71 -0.55 8.46 7.45 2krkA4 SER 86 HA 0.00 0.12 0.18 -0.75 4.49 4.04 2krkA4 SER 86 HB2 0.01 0.03 -0.01 -0.04 3.95 3.94 2krkA4 SER 86 HB3 0.01 -0.01 -0.03 -0.04 3.93 3.87