============================================================================= 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. TYR 14 0.840 -2.961 -6.771 -0.952 -99.200 -91.000 TYR 15 0.840 0.886 -5.120 6.635 -99.200 -91.000 TYR 35 0.840 0.929 10.242 -3.651 -99.200 -91.000 TYR 40 0.840 7.088 -6.261 -0.428 -99.200 -91.000 PHE 51 1.000 -1.910 5.930 -2.236 -99.200 -91.000 HIS 60 0.900 4.107 17.025 -1.495 -99.200 -91.000 TYR 65 0.840 13.191 6.471 1.786 -99.200 -91.000 PHE 67 1.000 7.765 1.596 6.659 -99.200 -91.000 TYR 71 0.840 -6.912 -2.237 6.617 -99.200 -91.000 TYR 90 0.840 -5.576 5.663 1.925 -99.200 -91.000 PHE 106 1.000 7.745 -2.241 2.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5wA12 MET 1 HA -0.01 -0.00 0.12 -0.75 4.52 3.88 2k5wA12 MET 1 HB2 -0.01 -0.00 0.04 -0.04 2.15 2.14 2k5wA12 MET 1 HB3 -0.01 -0.03 -0.04 -0.04 2.03 1.91 2k5wA12 MET 1 HG2 -0.01 -0.03 0.02 -0.04 2.63 2.57 2k5wA12 MET 1 HG3 -0.01 0.01 0.05 -0.04 2.56 2.57 2k5wA12 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 2k5wA12 GLU 2 H -0.01 0.23 0.08 -0.55 8.60 8.35 2k5wA12 GLU 2 HA -0.01 -0.02 0.44 -0.75 4.29 3.95 2k5wA12 GLU 2 HB2 -0.01 0.03 0.13 -0.04 2.09 2.19 2k5wA12 GLU 2 HB3 -0.01 0.04 0.13 -0.04 1.99 2.11 2k5wA12 GLU 2 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 2k5wA12 GLU 2 HG3 -0.01 -0.07 -0.13 -0.04 2.34 2.08 2k5wA12 ARG 3 H -0.01 0.08 0.17 -0.55 8.46 8.15 2k5wA12 ARG 3 HA -0.01 0.23 0.77 -0.75 4.34 4.58 2k5wA12 ARG 3 HB2 -0.01 -0.03 0.09 -0.04 1.90 1.91 2k5wA12 ARG 3 HB3 -0.01 -0.05 0.18 -0.04 1.80 1.87 2k5wA12 ARG 3 HG2 -0.01 0.01 -0.12 -0.04 1.67 1.51 2k5wA12 ARG 3 HG3 -0.01 0.30 -0.35 -0.04 1.67 1.57 2k5wA12 ARG 3 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.11 2k5wA12 ARG 3 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 2k5wA12 ALA 4 H -0.01 0.05 -0.04 -0.55 8.40 7.85 2k5wA12 ALA 4 HA -0.01 0.01 0.56 -0.75 4.34 4.14 2k5wA12 ALA 4 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 2k5wA12 SER 5 H -0.01 0.13 0.31 -0.55 8.46 8.35 2k5wA12 SER 5 HA -0.00 0.13 0.30 -0.75 4.49 4.16 2k5wA12 SER 5 HB2 -0.00 -0.14 0.20 -0.04 3.95 3.97 2k5wA12 SER 5 HB3 -0.00 0.17 0.15 -0.04 3.93 4.21 2k5wA12 LEU 6 H -0.00 0.15 0.13 -0.55 8.37 8.10 2k5wA12 LEU 6 HA -0.00 0.22 0.59 -0.75 4.35 4.40 2k5wA12 LEU 6 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.66 2k5wA12 LEU 6 HB3 -0.00 0.01 0.17 -0.04 1.64 1.77 2k5wA12 LEU 6 HG -0.00 -0.03 0.03 -0.04 1.64 1.60 2k5wA12 LEU 6 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 2k5wA12 LEU 6 HD23 -0.00 0.03 -0.09 -0.04 0.89 0.79 2k5wA12 ASN 7 H -0.00 0.03 -0.41 -0.55 8.53 7.61 2k5wA12 ASN 7 HA 0.00 0.08 0.58 -0.75 4.76 4.66 2k5wA12 ASN 7 HB2 0.00 0.02 0.18 -0.04 2.88 3.04 2k5wA12 ASN 7 HB3 0.00 0.05 0.11 -0.04 2.79 2.91 2k5wA12 ASN 7 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 2k5wA12 ASN 7 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 2k5wA12 ARG 8 H 0.00 0.36 0.20 -0.55 8.46 8.47 2k5wA12 ARG 8 HA -0.00 0.16 0.49 -0.75 4.34 4.23 2k5wA12 ARG 8 HB2 -0.00 -0.00 0.08 -0.04 1.90 1.94 2k5wA12 ARG 8 HB3 -0.00 -0.02 0.15 -0.04 1.80 1.88 2k5wA12 ARG 8 HG2 -0.00 0.02 -0.14 -0.04 1.67 1.51 2k5wA12 ARG 8 HG3 -0.00 0.21 -0.12 -0.04 1.67 1.71 2k5wA12 ARG 8 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 2k5wA12 ARG 8 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.19 2k5wA12 ILE 9 H 0.00 0.07 -0.51 -0.55 8.25 7.26 2k5wA12 ILE 9 HA 0.00 0.14 0.89 -0.75 4.18 4.45 2k5wA12 ILE 9 HB 0.00 -0.03 0.09 -0.04 1.89 1.92 2k5wA12 ILE 9 HG12 0.00 0.06 -0.07 -0.04 1.49 1.44 2k5wA12 ILE 9 HG13 0.00 -0.11 -0.10 -0.04 1.21 0.97 2k5wA12 ILE 9 HG23 0.00 0.02 -0.09 -0.04 0.93 0.82 2k5wA12 ILE 9 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 2k5wA12 GLY 10 H -0.00 0.15 0.13 -0.55 8.43 8.17 2k5wA12 GLY 10 HA2 0.00 0.23 0.89 -0.51 4.01 4.63 2k5wA12 GLY 10 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.79 2k5wA12 LYS 11 H -0.02 0.20 0.23 -0.55 8.42 8.28 2k5wA12 LYS 11 HA -0.01 0.16 0.69 -0.75 4.32 4.41 2k5wA12 LYS 11 HB2 0.01 -0.01 -0.06 -0.04 1.87 1.77 2k5wA12 LYS 11 HB3 0.02 0.01 0.05 -0.04 1.79 1.83 2k5wA12 LYS 11 HG2 0.01 0.09 -0.05 -0.04 1.46 1.48 2k5wA12 LYS 11 HG3 0.01 -0.06 -0.55 -0.04 1.46 0.82 2k5wA12 LYS 11 HD2 0.04 -0.01 -0.08 -0.04 1.69 1.60 2k5wA12 LYS 11 HD3 0.03 0.00 -0.04 -0.04 1.68 1.63 2k5wA12 LYS 11 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.91 2k5wA12 LYS 11 HE3 0.01 0.01 -0.06 -0.04 2.99 2.92 2k5wA12 ASP 12 H -0.02 0.19 0.11 -0.55 8.40 8.14 2k5wA12 ASP 12 HA -0.23 0.06 0.60 -0.75 4.63 4.31 2k5wA12 ASP 12 HB2 0.03 0.12 0.26 -0.04 2.71 3.08 2k5wA12 ASP 12 HB3 0.07 0.03 0.12 -0.04 2.70 2.88 2k5wA12 VAL 13 H -0.31 0.47 0.31 -0.55 8.24 8.16 2k5wA12 VAL 13 HA -0.33 0.34 1.03 -0.75 4.13 4.42 2k5wA12 VAL 13 HB -0.22 -0.08 0.15 -0.04 2.12 1.93 2k5wA12 VAL 13 HG13 -0.73 0.03 -0.11 -0.04 0.97 0.13 2k5wA12 VAL 13 HG23 -0.05 -0.02 -0.21 -0.04 0.95 0.63 2k5wA12 TYR 14 H -0.22 0.57 0.23 -0.55 8.29 8.31 2k5wA12 TYR 14 HA -0.07 0.28 0.89 -0.75 4.56 4.91 2k5wA12 TYR 14 HB2 -0.11 -0.03 -0.02 -0.04 3.06 2.86 2k5wA12 TYR 14 HB3 -0.04 -0.03 -0.18 -0.04 2.98 2.69 2k5wA12 TYR 14 HD2 -0.05 0.02 -0.27 -0.04 7.15 6.80 2k5wA12 TYR 14 HE2 -0.02 0.03 -0.13 -0.04 6.85 6.69 2k5wA12 TYR 15 H 0.30 0.81 0.35 -0.55 8.29 9.20 2k5wA12 TYR 15 HA 0.10 0.26 1.07 -0.75 4.56 5.24 2k5wA12 TYR 15 HB2 0.25 -0.01 0.18 -0.04 3.06 3.44 2k5wA12 TYR 15 HB3 0.20 0.03 0.01 -0.04 2.98 3.18 2k5wA12 TYR 15 HD2 0.04 0.13 -0.07 -0.04 7.15 7.21 2k5wA12 TYR 15 HE2 -0.03 -0.01 -0.01 -0.04 6.85 6.76 2k5wA12 MET 16 H 0.20 0.62 0.31 -0.55 8.47 9.05 2k5wA12 MET 16 HA 0.50 0.35 1.05 -0.75 4.52 5.66 2k5wA12 MET 16 HB2 0.10 -0.10 -0.32 -0.04 2.15 1.78 2k5wA12 MET 16 HB3 0.01 -0.07 -0.10 -0.04 2.03 1.84 2k5wA12 MET 16 HG2 0.08 0.04 -0.39 -0.04 2.63 2.33 2k5wA12 MET 16 HG3 0.15 0.30 -0.56 -0.04 2.56 2.41 2k5wA12 MET 16 HE3 -0.10 -0.02 -0.23 -0.04 2.10 1.70 2k5wA12 GLN 17 H 0.20 0.40 0.21 -0.55 8.47 8.73 2k5wA12 GLN 17 HA -0.23 0.20 0.89 -0.75 4.36 4.46 2k5wA12 GLN 17 HB2 -0.96 -0.03 -0.02 -0.04 2.15 1.10 2k5wA12 GLN 17 HB3 -0.25 -0.00 0.06 -0.04 2.02 1.79 2k5wA12 GLN 17 HG2 -0.37 0.01 -0.29 -0.04 2.40 1.71 2k5wA12 GLN 17 HG3 -0.89 0.15 -0.15 -0.04 2.39 1.46 2k5wA12 GLN 17 HE21 -0.32 0.14 -0.03 -0.04 6.97 6.73 2k5wA12 GLN 17 HE22 0.20 -0.01 -0.03 -0.04 7.69 7.80 2k5wA12 ILE 18 H -0.25 0.71 0.17 -0.55 8.25 8.33 2k5wA12 ILE 18 HA -0.03 -0.02 0.56 -0.75 4.18 3.94 2k5wA12 ILE 18 HB -0.14 0.00 0.19 -0.04 1.89 1.90 2k5wA12 ILE 18 HG12 -0.10 0.04 -0.21 -0.04 1.49 1.18 2k5wA12 ILE 18 HG13 -0.07 -0.04 -0.18 -0.04 1.21 0.88 2k5wA12 ILE 18 HG23 -0.02 0.00 -0.25 -0.04 0.93 0.62 2k5wA12 ILE 18 HD13 -0.03 -0.00 -0.19 -0.04 0.88 0.62 2k5wA12 LYS 19 H -0.04 0.13 0.24 -0.55 8.42 8.20 2k5wA12 LYS 19 HA -0.34 0.16 0.87 -0.75 4.32 4.25 2k5wA12 LYS 19 HB2 -0.13 0.06 -0.15 -0.04 1.87 1.61 2k5wA12 LYS 19 HB3 -0.05 0.01 0.08 -0.04 1.79 1.79 2k5wA12 LYS 19 HG2 -0.10 -0.04 0.19 -0.04 1.46 1.46 2k5wA12 LYS 19 HG3 -0.26 0.02 0.10 -0.04 1.46 1.28 2k5wA12 LYS 19 HD2 0.02 0.04 0.03 -0.04 1.69 1.74 2k5wA12 LYS 19 HD3 0.01 -0.02 0.06 -0.04 1.68 1.69 2k5wA12 LYS 19 HE2 0.05 0.02 0.04 -0.04 2.99 3.06 2k5wA12 LYS 19 HE3 0.01 -0.04 0.05 -0.04 2.99 2.97 2k5wA12 GLY 20 H -0.00 0.07 0.09 -0.55 8.43 8.05 2k5wA12 GLY 20 HA2 -0.04 0.24 0.90 -0.51 4.01 4.60 2k5wA12 GLY 20 HA3 -0.04 -0.02 0.29 -0.51 4.01 3.74 2k5wA12 GLU 21 H -0.07 0.13 0.17 -0.55 8.60 8.27 2k5wA12 GLU 21 HA 0.06 0.19 0.73 -0.75 4.29 4.51 2k5wA12 GLU 21 HB2 -0.04 0.01 0.09 -0.04 2.09 2.11 2k5wA12 GLU 21 HB3 0.12 0.03 0.09 -0.04 1.99 2.19 2k5wA12 GLU 21 HG2 0.08 0.05 -0.03 -0.04 2.34 2.39 2k5wA12 GLU 21 HG3 0.01 -0.05 0.00 -0.04 2.34 2.26 2k5wA12 GLY 22 H -0.33 -0.08 0.01 -0.55 8.43 7.47 2k5wA12 GLY 22 HA2 -1.07 0.16 0.49 -0.51 4.01 3.08 2k5wA12 GLY 22 HA3 -1.12 0.16 0.76 -0.51 4.01 3.30 2k5wA12 THR 23 H -0.38 0.56 0.34 -0.55 8.28 8.25 2k5wA12 THR 23 HA -0.14 0.10 0.60 -0.75 4.39 4.19 2k5wA12 THR 23 HB -0.10 0.07 -0.04 -0.04 4.32 4.21 2k5wA12 THR 23 HG23 -0.13 0.01 0.02 -0.04 1.22 1.08 2k5wA12 ILE 24 H -0.08 0.18 0.19 -0.55 8.25 7.99 2k5wA12 ILE 24 HA -0.06 0.35 1.02 -0.75 4.18 4.74 2k5wA12 ILE 24 HB -0.03 -0.03 0.18 -0.04 1.89 1.97 2k5wA12 ILE 24 HG12 -0.05 0.05 -0.07 -0.04 1.49 1.38 2k5wA12 ILE 24 HG13 -0.01 -0.01 -0.02 -0.04 1.21 1.13 2k5wA12 ILE 24 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2k5wA12 ILE 24 HD13 -0.04 0.01 -0.16 -0.04 0.88 0.66 2k5wA12 GLU 25 H -0.04 0.74 0.25 -0.55 8.60 9.01 2k5wA12 GLU 25 HA -0.03 0.16 0.92 -0.75 4.29 4.58 2k5wA12 GLU 25 HB2 -0.04 -0.01 -0.23 -0.04 2.09 1.77 2k5wA12 GLU 25 HB3 -0.04 -0.02 -0.04 -0.04 1.99 1.85 2k5wA12 GLU 25 HG2 -0.02 0.01 -0.43 -0.04 2.34 1.86 2k5wA12 GLU 25 HG3 -0.03 0.02 -0.04 -0.04 2.34 2.25 2k5wA12 LYS 26 H -0.02 0.18 0.06 -0.55 8.42 8.09 2k5wA12 LYS 26 HA -0.01 0.40 0.51 -0.75 4.32 4.46 2k5wA12 LYS 26 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 2k5wA12 LYS 26 HB3 -0.01 -0.13 -0.24 -0.04 1.79 1.37 2k5wA12 LYS 26 HG2 -0.01 0.03 -0.33 -0.04 1.46 1.10 2k5wA12 LYS 26 HG3 -0.01 -0.01 -0.10 -0.04 1.46 1.29 2k5wA12 LYS 26 HD2 -0.01 0.16 -0.06 -0.04 1.69 1.74 2k5wA12 LYS 26 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.58 2k5wA12 LYS 26 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2k5wA12 LYS 26 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.86 2k5wA12 VAL 27 H -0.01 0.72 0.25 -0.55 8.24 8.64 2k5wA12 VAL 27 HA -0.01 0.12 0.88 -0.75 4.13 4.36 2k5wA12 VAL 27 HB -0.01 0.03 0.17 -0.04 2.12 2.27 2k5wA12 VAL 27 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.85 2k5wA12 VAL 27 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.83 2k5wA12 ASP 28 H -0.01 0.23 0.12 -0.55 8.40 8.20 2k5wA12 ASP 28 HA -0.00 0.06 0.29 -0.75 4.63 4.22 2k5wA12 ASP 28 HB2 -0.00 0.20 0.07 -0.04 2.71 2.93 2k5wA12 ASP 28 HB3 -0.00 0.02 0.22 -0.04 2.70 2.90 2k5wA12 GLY 29 H -0.01 0.10 -0.65 -0.55 8.43 7.32 2k5wA12 GLY 29 HA2 -0.00 0.00 0.19 -0.51 4.01 3.68 2k5wA12 GLY 29 HA3 -0.00 0.20 0.65 -0.51 4.01 4.35 2k5wA12 ARG 30 H -0.00 0.41 -0.53 -0.55 8.46 7.78 2k5wA12 ARG 30 HA -0.00 0.11 0.60 -0.75 4.34 4.30 2k5wA12 ARG 30 HB2 -0.00 0.06 0.09 -0.04 1.90 2.01 2k5wA12 ARG 30 HB3 0.00 0.00 -0.02 -0.04 1.80 1.74 2k5wA12 ARG 30 HG2 0.00 0.00 -0.09 -0.04 1.67 1.53 2k5wA12 ARG 30 HG3 -0.00 0.09 -0.10 -0.04 1.67 1.61 2k5wA12 ARG 30 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.17 2k5wA12 ARG 30 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 2k5wA12 ASN 31 H -0.00 0.16 0.14 -0.55 8.53 8.28 2k5wA12 ASN 31 HA -0.01 0.07 0.32 -0.75 4.76 4.39 2k5wA12 ASN 31 HB2 -0.00 0.02 -0.04 -0.04 2.88 2.82 2k5wA12 ASN 31 HB3 -0.00 0.02 0.03 -0.04 2.79 2.80 2k5wA12 ASN 31 HD21 0.01 0.01 -0.01 -0.04 7.03 6.99 2k5wA12 ASN 31 HD22 0.01 -0.00 0.03 -0.04 7.74 7.74 2k5wA12 LEU 32 H -0.02 0.69 0.42 -0.55 8.37 8.92 2k5wA12 LEU 32 HA -0.01 0.16 0.93 -0.75 4.35 4.67 2k5wA12 LEU 32 HB2 -0.02 0.05 0.11 -0.04 1.64 1.73 2k5wA12 LEU 32 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.63 2k5wA12 LEU 32 HG -0.01 0.08 -0.18 -0.04 1.64 1.49 2k5wA12 LEU 32 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2k5wA12 LEU 32 HD23 0.00 0.04 -0.09 -0.04 0.89 0.80 2k5wA12 ARG 33 H -0.01 0.15 0.19 -0.55 8.46 8.23 2k5wA12 ARG 33 HA -0.09 0.60 1.12 -0.75 4.34 5.22 2k5wA12 ARG 33 HB2 -0.07 0.04 -0.05 -0.04 1.90 1.79 2k5wA12 ARG 33 HB3 -0.02 0.02 -0.14 -0.04 1.80 1.62 2k5wA12 ARG 33 HG2 0.02 -0.02 0.13 -0.04 1.67 1.76 2k5wA12 ARG 33 HG3 0.06 -0.14 -0.02 -0.04 1.67 1.53 2k5wA12 ARG 33 HD2 0.07 -0.06 0.02 -0.04 3.22 3.20 2k5wA12 ARG 33 HD3 0.10 0.06 -0.05 -0.04 3.22 3.29 2k5wA12 ASN 34 H -0.19 0.48 0.30 -0.55 8.53 8.57 2k5wA12 ASN 34 HA -0.12 0.20 0.96 -0.75 4.76 5.06 2k5wA12 ASN 34 HB2 -0.14 -0.06 0.05 -0.04 2.88 2.70 2k5wA12 ASN 34 HB3 -0.11 0.04 -0.05 -0.04 2.79 2.63 2k5wA12 ASN 34 HD21 -0.07 -0.01 -0.10 -0.04 7.03 6.81 2k5wA12 ASN 34 HD22 -0.05 0.01 -0.15 -0.04 7.74 7.51 2k5wA12 TYR 35 H -0.23 0.62 0.28 -0.55 8.29 8.41 2k5wA12 TYR 35 HA -0.25 0.05 0.87 -0.75 4.56 4.47 2k5wA12 TYR 35 HB2 -1.63 0.09 0.10 -0.04 3.06 1.58 2k5wA12 TYR 35 HB3 -0.48 0.02 -0.08 -0.04 2.98 2.39 2k5wA12 TYR 35 HD2 -0.32 -0.03 -0.23 -0.04 7.15 6.53 2k5wA12 TYR 35 HE2 -0.16 0.06 -0.23 -0.04 6.85 6.48 2k5wA12 THR 36 H -0.08 0.16 0.07 -0.55 8.28 7.88 2k5wA12 THR 36 HA 0.02 0.25 0.99 -0.75 4.39 4.89 2k5wA12 THR 36 HB -0.04 -0.02 0.11 -0.04 4.32 4.33 2k5wA12 THR 36 HG23 -0.01 0.01 -0.23 -0.04 1.22 0.95 2k5wA12 LEU 37 H 0.08 0.72 0.23 -0.55 8.37 8.85 2k5wA12 LEU 37 HA 0.05 0.20 0.90 -0.75 4.35 4.75 2k5wA12 LEU 37 HB2 0.15 -0.05 -0.10 -0.04 1.64 1.61 2k5wA12 LEU 37 HB3 0.09 0.27 0.08 -0.04 1.64 2.04 2k5wA12 LEU 37 HG 0.15 -0.18 -0.52 -0.04 1.64 1.05 2k5wA12 LEU 37 HD13 0.19 0.05 -0.12 -0.04 0.93 1.01 2k5wA12 LEU 37 HD23 0.04 0.06 0.01 -0.04 0.89 0.96 2k5wA12 PRO 38 HA -0.04 0.10 0.83 -0.51 4.44 4.81 2k5wA12 PRO 38 HB2 0.01 0.11 0.08 -0.04 2.28 2.43 2k5wA12 PRO 38 HB3 0.01 -0.00 0.15 -0.04 2.02 2.14 2k5wA12 PRO 38 HG2 0.34 0.01 0.20 -0.04 2.03 2.54 2k5wA12 PRO 38 HG3 0.14 0.06 0.13 -0.04 2.03 2.32 2k5wA12 PRO 38 HD2 0.11 0.16 0.29 -0.04 3.68 4.19 2k5wA12 PRO 38 HD3 0.06 0.12 0.24 -0.04 3.65 4.03 2k5wA12 ALA 39 H -0.13 0.47 0.13 -0.55 8.40 8.33 2k5wA12 ALA 39 HA 0.23 0.34 0.91 -0.75 4.34 5.08 2k5wA12 ALA 39 HB3 0.05 -0.06 -0.25 -0.04 1.41 1.11 2k5wA12 TYR 40 H 0.30 0.42 0.26 -0.55 8.29 8.72 2k5wA12 TYR 40 HA 0.06 0.37 0.87 -0.75 4.56 5.11 2k5wA12 TYR 40 HB2 -0.03 -0.02 0.07 -0.04 3.06 3.04 2k5wA12 TYR 40 HB3 -0.04 -0.06 -0.06 -0.04 2.98 2.78 2k5wA12 TYR 40 HD2 -0.56 -0.02 -0.47 -0.04 7.15 6.07 2k5wA12 TYR 40 HE2 -0.54 -0.02 -0.11 -0.04 6.85 6.13 2k5wA12 ASP 41 H 0.18 0.53 0.26 -0.55 8.40 8.81 2k5wA12 ASP 41 HA -0.09 0.34 0.76 -0.75 4.63 4.88 2k5wA12 ASP 41 HB2 0.05 -0.21 0.22 -0.04 2.71 2.74 2k5wA12 ASP 41 HB3 -0.04 -0.06 0.22 -0.04 2.70 2.77 2k5wA12 GLU 42 H 0.02 0.27 0.32 -0.55 8.60 8.66 2k5wA12 GLU 42 HA 0.16 0.11 0.42 -0.75 4.29 4.23 2k5wA12 GLU 42 HB2 0.08 0.02 0.16 -0.04 2.09 2.31 2k5wA12 GLU 42 HB3 0.18 0.07 0.23 -0.04 1.99 2.43 2k5wA12 GLU 42 HG2 -0.00 -0.05 0.20 -0.04 2.34 2.45 2k5wA12 GLU 42 HG3 0.01 0.04 -0.14 -0.04 2.34 2.22 2k5wA12 ASP 43 H 0.02 -0.00 -0.27 -0.55 8.40 7.59 2k5wA12 ASP 43 HA -0.01 0.14 0.59 -0.75 4.63 4.60 2k5wA12 ASP 43 HB2 0.00 0.02 0.05 -0.04 2.71 2.74 2k5wA12 ASP 43 HB3 0.01 -0.10 0.01 -0.04 2.70 2.58 2k5wA12 GLY 44 H 0.05 0.20 -0.35 -0.55 8.43 7.78 2k5wA12 GLY 44 HA2 -0.02 0.07 0.14 -0.51 4.01 3.70 2k5wA12 GLY 44 HA3 -0.05 0.20 0.72 -0.51 4.01 4.37 2k5wA12 VAL 45 H 0.09 -0.13 0.07 -0.55 8.24 7.72 2k5wA12 VAL 45 HA 0.09 0.17 0.67 -0.75 4.13 4.30 2k5wA12 VAL 45 HB 0.08 -0.13 0.12 -0.04 2.12 2.15 2k5wA12 VAL 45 HG13 0.05 0.06 -0.06 -0.04 0.97 0.98 2k5wA12 VAL 45 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.91 2k5wA12 LYS 46 H 0.09 0.12 0.19 -0.55 8.42 8.27 2k5wA12 LYS 46 HA -0.45 0.18 0.51 -0.75 4.32 3.80 2k5wA12 LYS 46 HB2 0.16 0.05 0.13 -0.04 1.87 2.17 2k5wA12 LYS 46 HB3 -0.00 -0.06 0.14 -0.04 1.79 1.83 2k5wA12 LYS 46 HG2 -0.17 -0.03 -0.20 -0.04 1.46 1.02 2k5wA12 LYS 46 HG3 -0.47 0.09 0.08 -0.04 1.46 1.12 2k5wA12 LYS 46 HD2 0.07 0.05 0.02 -0.04 1.69 1.79 2k5wA12 LYS 46 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.56 2k5wA12 LYS 46 HE2 -0.05 -0.05 -0.06 -0.04 2.99 2.79 2k5wA12 LYS 46 HE3 -0.03 0.06 0.00 -0.04 2.99 2.98 2k5wA12 LYS 47 H -0.45 0.81 0.47 -0.55 8.42 8.69 2k5wA12 LYS 47 HA -0.09 0.12 0.67 -0.75 4.32 4.26 2k5wA12 LYS 47 HB2 -0.08 -0.06 -0.19 -0.04 1.87 1.50 2k5wA12 LYS 47 HB3 -0.15 -0.04 0.01 -0.04 1.79 1.57 2k5wA12 LYS 47 HG2 0.07 0.04 -0.62 -0.04 1.46 0.91 2k5wA12 LYS 47 HG3 0.21 -0.06 -0.20 -0.04 1.46 1.37 2k5wA12 LYS 47 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.57 2k5wA12 LYS 47 HD3 -0.01 0.22 0.14 -0.04 1.68 1.98 2k5wA12 LYS 47 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.96 2k5wA12 LYS 47 HE3 0.08 -0.02 -0.20 -0.04 2.99 2.81 2k5wA12 GLN 48 H -0.10 0.21 0.10 -0.55 8.47 8.14 2k5wA12 GLN 48 HA -0.06 0.09 0.82 -0.75 4.36 4.46 2k5wA12 GLN 48 HB2 -0.06 0.05 -0.11 -0.04 2.15 2.00 2k5wA12 GLN 48 HB3 -0.05 -0.03 0.07 -0.04 2.02 1.97 2k5wA12 GLN 48 HG2 -0.02 -0.04 -0.37 -0.04 2.40 1.94 2k5wA12 GLN 48 HG3 -0.01 0.03 -0.41 -0.04 2.39 1.95 2k5wA12 GLN 48 HE21 -0.02 -0.04 -0.13 -0.04 6.97 6.74 2k5wA12 GLN 48 HE22 -0.02 0.00 -0.09 -0.04 7.69 7.54 2k5wA12 ILE 49 H -0.02 0.62 0.24 -0.55 8.25 8.54 2k5wA12 ILE 49 HA -0.05 0.15 0.82 -0.75 4.18 4.35 2k5wA12 ILE 49 HB -0.03 0.00 -0.06 -0.04 1.89 1.77 2k5wA12 ILE 49 HG12 -0.22 0.07 -0.20 -0.04 1.49 1.11 2k5wA12 ILE 49 HG13 -0.17 -0.12 -0.30 -0.04 1.21 0.58 2k5wA12 ILE 49 HG23 -0.01 -0.00 -0.25 -0.04 0.93 0.62 2k5wA12 ILE 49 HD13 -0.37 0.01 -0.18 -0.04 0.88 0.31 2k5wA12 THR 50 H 0.02 0.18 0.17 -0.55 8.28 8.09 2k5wA12 THR 50 HA 0.06 0.37 1.21 -0.75 4.39 5.28 2k5wA12 THR 50 HB 0.00 -0.04 0.13 -0.04 4.32 4.37 2k5wA12 THR 50 HG23 -0.04 -0.01 -0.22 -0.04 1.22 0.91 2k5wA12 PHE 51 H -0.05 0.68 0.34 -0.55 8.34 8.75 2k5wA12 PHE 51 HA -0.01 0.15 0.90 -0.75 4.62 4.91 2k5wA12 PHE 51 HB2 -0.08 0.04 0.02 -0.04 3.15 3.10 2k5wA12 PHE 51 HB3 -0.09 0.01 -0.25 -0.04 3.06 2.69 2k5wA12 PHE 51 HD2 -0.19 0.07 -0.27 -0.04 7.28 6.85 2k5wA12 PHE 51 HE2 -0.33 -0.00 -0.21 -0.04 7.38 6.80 2k5wA12 PHE 51 HZ -0.51 0.01 -0.17 -0.04 7.32 6.60 2k5wA12 ARG 52 H 0.14 0.19 0.19 -0.55 8.46 8.42 2k5wA12 ARG 52 HA -0.07 0.20 0.98 -0.75 4.34 4.70 2k5wA12 ARG 52 HB2 0.02 0.06 0.10 -0.04 1.90 2.04 2k5wA12 ARG 52 HB3 0.00 0.01 0.06 -0.04 1.80 1.83 2k5wA12 ARG 52 HG2 0.08 -0.03 0.12 -0.04 1.67 1.79 2k5wA12 ARG 52 HG3 0.08 -0.05 -0.15 -0.04 1.67 1.51 2k5wA12 ARG 52 HD2 0.02 0.01 -0.01 -0.04 3.22 3.21 2k5wA12 ARG 52 HD3 0.04 0.01 -0.00 -0.04 3.22 3.23 2k5wA12 SER 53 H 0.04 0.23 0.05 -0.55 8.46 8.24 2k5wA12 SER 53 HA 0.19 0.15 0.49 -0.75 4.49 4.56 2k5wA12 SER 53 HB2 0.02 0.05 0.03 -0.04 3.95 4.00 2k5wA12 SER 53 HB3 0.06 -0.01 0.17 -0.04 3.93 4.11 2k5wA12 THR 54 H 0.18 0.43 0.20 -0.55 8.28 8.55 2k5wA12 THR 54 HA 0.06 0.01 0.48 -0.75 4.39 4.20 2k5wA12 THR 54 HB 0.08 0.00 0.08 -0.04 4.32 4.44 2k5wA12 THR 54 HG23 0.12 0.04 0.12 -0.04 1.22 1.46 2k5wA12 LYS 55 H 0.04 0.17 0.22 -0.55 8.42 8.29 2k5wA12 LYS 55 HA 0.03 0.02 0.31 -0.75 4.32 3.93 2k5wA12 LYS 55 HB2 0.02 0.15 -0.25 -0.04 1.87 1.75 2k5wA12 LYS 55 HB3 0.01 0.03 0.15 -0.04 1.79 1.94 2k5wA12 LYS 55 HG2 0.02 0.02 0.04 -0.04 1.46 1.50 2k5wA12 LYS 55 HG3 0.02 -0.11 -0.07 -0.04 1.46 1.26 2k5wA12 LYS 55 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 2k5wA12 LYS 55 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 2k5wA12 LYS 55 HE2 0.02 -0.05 -0.10 -0.04 2.99 2.82 2k5wA12 LYS 55 HE3 0.00 0.07 -0.10 -0.04 2.99 2.92 2k5wA12 LYS 56 H 0.05 0.06 -0.55 -0.55 8.42 7.43 2k5wA12 LYS 56 HA 0.03 0.24 0.74 -0.75 4.32 4.59 2k5wA12 LYS 56 HB2 0.09 0.10 -0.15 -0.04 1.87 1.87 2k5wA12 LYS 56 HB3 0.06 -0.10 -0.04 -0.04 1.79 1.67 2k5wA12 LYS 56 HG2 0.05 -0.08 -0.08 -0.04 1.46 1.31 2k5wA12 LYS 56 HG3 0.06 0.07 0.01 -0.04 1.46 1.56 2k5wA12 LYS 56 HD2 0.06 0.03 -0.04 -0.04 1.69 1.70 2k5wA12 LYS 56 HD3 0.08 0.01 -0.05 -0.04 1.68 1.68 2k5wA12 LYS 56 HE2 0.17 -0.08 -0.07 -0.04 2.99 2.97 2k5wA12 LYS 56 HE3 0.19 -0.02 -0.08 -0.04 2.99 3.04 2k5wA12 GLU 57 H 0.04 0.07 0.00 -0.55 8.60 8.17 2k5wA12 GLU 57 HA 0.03 0.01 0.25 -0.75 4.29 3.83 2k5wA12 GLU 57 HB2 0.02 0.26 -0.22 -0.04 2.09 2.12 2k5wA12 GLU 57 HB3 0.02 -0.01 0.13 -0.04 1.99 2.10 2k5wA12 GLU 57 HG2 0.02 -0.08 -0.34 -0.04 2.34 1.90 2k5wA12 GLU 57 HG3 0.02 0.04 -0.10 -0.04 2.34 2.26 2k5wA12 ASN 58 H 0.04 -0.00 -0.75 -0.55 8.53 7.27 2k5wA12 ASN 58 HA 0.04 0.20 0.86 -0.75 4.76 5.10 2k5wA12 ASN 58 HB2 0.04 -0.05 0.03 -0.04 2.88 2.86 2k5wA12 ASN 58 HB3 0.04 -0.01 -0.03 -0.04 2.79 2.74 2k5wA12 ASN 58 HD21 0.03 0.20 -0.04 -0.04 7.03 7.18 2k5wA12 ASN 58 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 2k5wA12 ASP 59 H 0.06 0.26 0.04 -0.55 8.40 8.22 2k5wA12 ASP 59 HA 0.03 0.02 0.48 -0.75 4.63 4.41 2k5wA12 ASP 59 HB2 0.12 0.03 0.10 -0.04 2.71 2.92 2k5wA12 ASP 59 HB3 0.26 0.05 -0.02 -0.04 2.70 2.96 2k5wA12 HIS 60 H -0.11 0.17 0.17 -0.55 8.41 8.10 2k5wA12 HIS 60 HA 0.07 0.09 0.30 -0.75 4.63 4.34 2k5wA12 HIS 60 HB2 0.03 0.14 -0.33 -0.04 3.26 3.06 2k5wA12 HIS 60 HB3 0.03 0.02 0.11 -0.04 3.20 3.32 2k5wA12 HIS 60 HD2 0.04 0.02 0.06 -0.04 6.97 7.04 2k5wA12 HIS 60 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 2k5wA12 LYS 61 H 0.05 0.14 -0.83 -0.55 8.42 7.23 2k5wA12 LYS 61 HA 0.05 0.13 0.45 -0.75 4.32 4.20 2k5wA12 LYS 61 HB2 0.04 0.01 -0.11 -0.04 1.87 1.77 2k5wA12 LYS 61 HB3 0.03 -0.03 -0.10 -0.04 1.79 1.65 2k5wA12 LYS 61 HG2 0.03 -0.03 -0.02 -0.04 1.46 1.41 2k5wA12 LYS 61 HG3 0.03 0.02 0.02 -0.04 1.46 1.50 2k5wA12 LYS 61 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 2k5wA12 LYS 61 HD3 0.03 0.00 -0.03 -0.04 1.68 1.64 2k5wA12 LYS 61 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 2k5wA12 LYS 61 HE3 0.04 -0.01 -0.08 -0.04 2.99 2.89 2k5wA12 LEU 62 H -0.00 -0.01 -0.33 -0.55 8.37 7.49 2k5wA12 LEU 62 HA -0.01 0.04 0.49 -0.75 4.35 4.12 2k5wA12 LEU 62 HB2 -0.07 -0.01 0.04 -0.04 1.64 1.56 2k5wA12 LEU 62 HB3 -0.06 0.03 -0.08 -0.04 1.64 1.49 2k5wA12 LEU 62 HG -0.08 -0.05 -0.05 -0.04 1.64 1.41 2k5wA12 LEU 62 HD13 -0.38 -0.00 -0.11 -0.04 0.93 0.40 2k5wA12 LEU 62 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.69 2k5wA12 ASN 63 H 0.01 0.19 0.17 -0.55 8.53 8.34 2k5wA12 ASN 63 HA 0.03 0.07 0.33 -0.75 4.76 4.44 2k5wA12 ASN 63 HB2 0.02 0.06 0.11 -0.04 2.88 3.03 2k5wA12 ASN 63 HB3 -0.00 -0.09 0.09 -0.04 2.79 2.74 2k5wA12 ASN 63 HD21 -0.01 -0.16 -0.50 -0.04 7.03 6.32 2k5wA12 ASN 63 HD22 0.03 0.04 -0.12 -0.04 7.74 7.65 2k5wA12 LYS 64 H 0.04 0.11 0.14 -0.55 8.42 8.16 2k5wA12 LYS 64 HA -0.05 0.05 0.42 -0.75 4.32 3.99 2k5wA12 LYS 64 HB2 0.09 0.04 -0.01 -0.04 1.87 1.95 2k5wA12 LYS 64 HB3 0.04 0.02 0.07 -0.04 1.79 1.89 2k5wA12 LYS 64 HG2 0.07 0.01 0.05 -0.04 1.46 1.55 2k5wA12 LYS 64 HG3 0.07 -0.08 0.15 -0.04 1.46 1.56 2k5wA12 LYS 64 HD2 0.08 -0.02 0.01 -0.04 1.69 1.72 2k5wA12 LYS 64 HD3 0.22 0.03 -0.06 -0.04 1.68 1.83 2k5wA12 LYS 64 HE2 0.31 0.03 -0.07 -0.04 2.99 3.23 2k5wA12 LYS 64 HE3 0.11 -0.02 -0.02 -0.04 2.99 3.03 2k5wA12 TYR 65 H -0.26 0.59 0.34 -0.55 8.29 8.41 2k5wA12 TYR 65 HA -0.25 0.07 0.37 -0.75 4.56 4.00 2k5wA12 TYR 65 HB2 -0.10 0.25 0.18 -0.04 3.06 3.35 2k5wA12 TYR 65 HB3 -0.15 -0.07 0.23 -0.04 2.98 2.95 2k5wA12 TYR 65 HD2 -0.05 -0.00 -0.15 -0.04 7.15 6.90 2k5wA12 TYR 65 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 2k5wA12 ALA 66 H -0.18 0.39 -0.10 -0.55 8.40 7.97 2k5wA12 ALA 66 HA -0.31 0.11 0.74 -0.75 4.34 4.13 2k5wA12 ALA 66 HB3 -0.07 -0.02 0.09 -0.04 1.41 1.38 2k5wA12 PHE 67 H 0.02 0.28 0.20 -0.55 8.34 8.29 2k5wA12 PHE 67 HA -0.08 0.23 0.99 -0.75 4.62 5.01 2k5wA12 PHE 67 HB2 0.00 -0.04 -0.31 -0.04 3.15 2.76 2k5wA12 PHE 67 HB3 0.01 0.04 -0.19 -0.04 3.06 2.87 2k5wA12 PHE 67 HD2 -0.20 -0.06 -0.20 -0.04 7.28 6.79 2k5wA12 PHE 67 HE2 -0.28 -0.02 -0.06 -0.04 7.38 6.98 2k5wA12 PHE 67 HZ -0.05 0.01 -0.05 -0.04 7.32 7.20 2k5wA12 LEU 68 H 0.13 0.76 0.34 -0.55 8.37 9.05 2k5wA12 LEU 68 HA 0.07 0.19 1.09 -0.75 4.35 4.94 2k5wA12 LEU 68 HB2 -0.09 0.01 0.01 -0.04 1.64 1.53 2k5wA12 LEU 68 HB3 -0.09 -0.02 -0.02 -0.04 1.64 1.47 2k5wA12 LEU 68 HG -0.07 -0.03 -0.33 -0.04 1.64 1.17 2k5wA12 LEU 68 HD13 -0.37 -0.02 -0.19 -0.04 0.93 0.32 2k5wA12 LEU 68 HD23 0.01 0.03 -0.09 -0.04 0.89 0.80 2k5wA12 ARG 69 H 0.05 0.74 0.34 -0.55 8.46 9.04 2k5wA12 ARG 69 HA -0.20 0.21 1.02 -0.75 4.34 4.61 2k5wA12 ARG 69 HB2 0.06 0.00 -0.09 -0.04 1.90 1.84 2k5wA12 ARG 69 HB3 0.03 -0.08 0.13 -0.04 1.80 1.84 2k5wA12 ARG 69 HG2 -0.63 -0.00 -0.19 -0.04 1.67 0.81 2k5wA12 ARG 69 HG3 -0.56 0.03 -0.05 -0.04 1.67 1.05 2k5wA12 ARG 69 HD2 0.17 0.04 -0.07 -0.04 3.22 3.33 2k5wA12 ARG 69 HD3 0.16 -0.04 -0.07 -0.04 3.22 3.23 2k5wA12 LEU 70 H -0.33 0.79 0.37 -0.55 8.37 8.65 2k5wA12 LEU 70 HA -0.04 0.13 0.86 -0.75 4.35 4.55 2k5wA12 LEU 70 HB2 -0.03 0.04 0.14 -0.04 1.64 1.76 2k5wA12 LEU 70 HB3 -0.01 0.03 0.00 -0.04 1.64 1.62 2k5wA12 LEU 70 HG -0.15 -0.01 -0.14 -0.04 1.64 1.30 2k5wA12 LEU 70 HD13 -0.12 -0.04 -0.32 -0.04 0.93 0.41 2k5wA12 LEU 70 HD23 -0.13 -0.01 -0.18 -0.04 0.89 0.53 2k5wA12 TYR 71 H 0.14 0.66 0.44 -0.55 8.29 8.98 2k5wA12 TYR 71 HA 0.02 0.25 1.07 -0.75 4.56 5.14 2k5wA12 TYR 71 HB2 -0.00 -0.05 0.02 -0.04 3.06 2.99 2k5wA12 TYR 71 HB3 -0.00 0.02 -0.01 -0.04 2.98 2.94 2k5wA12 TYR 71 HD2 -0.02 0.02 -0.16 -0.04 7.15 6.95 2k5wA12 TYR 71 HE2 -0.03 -0.01 -0.13 -0.04 6.85 6.64 2k5wA12 VAL 72 H 0.15 0.48 0.30 -0.55 8.24 8.61 2k5wA12 VAL 72 HA 0.10 -0.05 0.78 -0.75 4.13 4.20 2k5wA12 VAL 72 HB 0.11 0.11 -0.10 -0.04 2.12 2.19 2k5wA12 VAL 72 HG13 0.21 0.01 -0.01 -0.04 0.97 1.14 2k5wA12 VAL 72 HG23 0.06 0.09 -0.09 -0.04 0.95 0.97 2k5wA12 ASP 73 H 0.06 0.17 0.09 -0.55 8.40 8.17 2k5wA12 ASP 73 HA 0.04 0.14 0.78 -0.75 4.63 4.84 2k5wA12 ASP 73 HB2 0.03 -0.02 0.03 -0.04 2.71 2.70 2k5wA12 ASP 73 HB3 0.02 0.08 0.06 -0.04 2.70 2.82 2k5wA12 GLN 74 H 0.02 0.12 0.16 -0.55 8.47 8.22 2k5wA12 GLN 74 HA 0.03 0.11 0.60 -0.75 4.36 4.35 2k5wA12 GLN 74 HB2 0.02 -0.09 0.09 -0.04 2.15 2.12 2k5wA12 GLN 74 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 2k5wA12 GLN 74 HG2 0.02 -0.08 0.12 -0.04 2.40 2.42 2k5wA12 GLN 74 HG3 0.01 0.32 -0.09 -0.04 2.39 2.59 2k5wA12 GLN 74 HE21 0.01 -0.02 0.00 -0.04 6.97 6.92 2k5wA12 GLN 74 HE22 0.01 0.00 0.02 -0.04 7.69 7.68 2k5wA12 ASP 75 H 0.02 0.09 0.18 -0.55 8.40 8.14 2k5wA12 ASP 75 HA 0.01 0.10 0.35 -0.75 4.63 4.35 2k5wA12 ASP 75 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 2k5wA12 ASP 75 HB3 0.01 -0.06 0.14 -0.04 2.70 2.76 2k5wA12 ASP 76 H 0.01 0.00 -0.01 -0.55 8.40 7.86 2k5wA12 ASP 76 HA 0.01 0.14 0.67 -0.75 4.63 4.69 2k5wA12 ASP 76 HB2 0.01 0.01 0.08 -0.04 2.71 2.76 2k5wA12 ASP 76 HB3 0.01 0.02 0.03 -0.04 2.70 2.71 2k5wA12 ASN 77 H 0.00 0.14 0.15 -0.55 8.53 8.28 2k5wA12 ASN 77 HA 0.00 0.03 0.30 -0.75 4.76 4.34 2k5wA12 ASN 77 HB2 0.01 0.22 0.01 -0.04 2.88 3.08 2k5wA12 ASN 77 HB3 0.00 -0.01 0.20 -0.04 2.79 2.94 2k5wA12 ASN 77 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 2k5wA12 ASN 77 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69 2k5wA12 SER 78 H 0.01 0.04 -0.44 -0.55 8.46 7.52 2k5wA12 SER 78 HA 0.00 0.12 0.58 -0.75 4.49 4.44 2k5wA12 SER 78 HB2 0.01 0.25 -0.02 -0.04 3.95 4.15 2k5wA12 SER 78 HB3 0.01 0.00 0.06 -0.04 3.93 3.95 2k5wA12 LYS 79 H 0.00 0.21 0.11 -0.55 8.42 8.18 2k5wA12 LYS 79 HA -0.00 0.15 0.53 -0.75 4.32 4.24 2k5wA12 LYS 79 HB2 -0.00 0.04 0.12 -0.04 1.87 1.98 2k5wA12 LYS 79 HB3 -0.00 -0.00 0.18 -0.04 1.79 1.93 2k5wA12 LYS 79 HG2 -0.00 0.01 0.07 -0.04 1.46 1.50 2k5wA12 LYS 79 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 2k5wA12 LYS 79 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.68 2k5wA12 LYS 79 HD3 -0.00 0.00 0.02 -0.04 1.68 1.65 2k5wA12 LYS 79 HE2 -0.01 -0.00 0.04 -0.04 2.99 2.98 2k5wA12 LYS 79 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 2k5wA12 ASN 80 H 0.00 0.54 -0.36 -0.55 8.53 8.17 2k5wA12 ASN 80 HA 0.00 0.03 0.19 -0.75 4.76 4.23 2k5wA12 ASN 80 HB2 -0.00 0.17 -0.11 -0.04 2.88 2.89 2k5wA12 ASN 80 HB3 0.00 -0.02 0.19 -0.04 2.79 2.92 2k5wA12 ASN 80 HD21 -0.00 0.03 -0.08 -0.04 7.03 6.94 2k5wA12 ASN 80 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 2k5wA12 GLU 81 H 0.00 -0.01 -0.61 -0.55 8.60 7.44 2k5wA12 GLU 81 HA 0.00 0.19 0.81 -0.75 4.29 4.53 2k5wA12 GLU 81 HB2 -0.00 0.13 -0.14 -0.04 2.09 2.04 2k5wA12 GLU 81 HB3 -0.00 -0.10 0.03 -0.04 1.99 1.88 2k5wA12 GLU 81 HG2 -0.00 -0.02 -0.08 -0.04 2.34 2.19 2k5wA12 GLU 81 HG3 0.00 -0.03 -0.35 -0.04 2.34 1.92 2k5wA12 ILE 82 H 0.00 0.23 0.02 -0.55 8.25 7.95 2k5wA12 ILE 82 HA 0.01 0.13 0.77 -0.75 4.18 4.33 2k5wA12 ILE 82 HB 0.01 -0.01 0.13 -0.04 1.89 1.98 2k5wA12 ILE 82 HG12 0.01 -0.00 -0.03 -0.04 1.49 1.42 2k5wA12 ILE 82 HG13 0.01 0.04 -0.07 -0.04 1.21 1.15 2k5wA12 ILE 82 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 2k5wA12 ILE 82 HD13 0.00 -0.03 -0.31 -0.04 0.88 0.51 2k5wA12 SER 83 H 0.01 0.19 0.06 -0.55 8.46 8.17 2k5wA12 SER 83 HA 0.01 0.13 0.58 -0.75 4.49 4.46 2k5wA12 SER 83 HB2 0.02 0.00 -0.01 -0.04 3.95 3.93 2k5wA12 SER 83 HB3 0.02 -0.03 0.11 -0.04 3.93 4.00 2k5wA12 SER 84 H 0.03 0.15 0.13 -0.55 8.46 8.22 2k5wA12 SER 84 HA 0.02 0.03 0.49 -0.75 4.49 4.28 2k5wA12 SER 84 HB2 0.05 0.22 0.03 -0.04 3.95 4.21 2k5wA12 SER 84 HB3 0.04 -0.11 0.07 -0.04 3.93 3.89 2k5wA12 ILE 85 H 0.02 0.12 0.18 -0.55 8.25 8.01 2k5wA12 ILE 85 HA 0.02 0.13 0.14 -0.75 4.18 3.72 2k5wA12 ILE 85 HB 0.01 0.04 0.12 -0.04 1.89 2.02 2k5wA12 ILE 85 HG12 0.01 -0.02 0.00 -0.04 1.49 1.44 2k5wA12 ILE 85 HG13 0.01 0.02 -0.09 -0.04 1.21 1.11 2k5wA12 ILE 85 HG23 0.01 -0.00 0.01 -0.04 0.93 0.91 2k5wA12 ILE 85 HD13 0.02 0.01 0.05 -0.04 0.88 0.92 2k5wA12 GLU 86 H 0.02 -0.02 -0.21 -0.55 8.60 7.83 2k5wA12 GLU 86 HA -0.03 0.14 0.62 -0.75 4.29 4.27 2k5wA12 GLU 86 HB2 0.01 -0.04 0.12 -0.04 2.09 2.14 2k5wA12 GLU 86 HB3 -0.03 0.01 0.03 -0.04 1.99 1.96 2k5wA12 GLU 86 HG2 -0.02 0.04 -0.02 -0.04 2.34 2.30 2k5wA12 GLU 86 HG3 0.00 -0.08 0.04 -0.04 2.34 2.27 2k5wA12 VAL 87 H 0.04 0.06 -0.07 -0.55 8.24 7.72 2k5wA12 VAL 87 HA 0.06 0.19 0.59 -0.75 4.13 4.21 2k5wA12 VAL 87 HB 0.07 -0.06 0.01 -0.04 2.12 2.09 2k5wA12 VAL 87 HG13 0.11 -0.03 -0.10 -0.04 0.97 0.90 2k5wA12 VAL 87 HG23 -0.04 -0.02 -0.30 -0.04 0.95 0.56 2k5wA12 LYS 88 H 0.09 0.55 0.43 -0.55 8.42 8.93 2k5wA12 LYS 88 HA 0.05 -0.00 0.74 -0.75 4.32 4.35 2k5wA12 LYS 88 HB2 0.03 -0.04 0.11 -0.04 1.87 1.92 2k5wA12 LYS 88 HB3 0.05 -0.02 0.11 -0.04 1.79 1.89 2k5wA12 LYS 88 HG2 0.05 -0.08 -0.16 -0.04 1.46 1.23 2k5wA12 LYS 88 HG3 0.10 0.28 -0.16 -0.04 1.46 1.64 2k5wA12 LYS 88 HD2 0.02 0.06 -0.50 -0.04 1.69 1.23 2k5wA12 LYS 88 HD3 -0.00 -0.03 -0.16 -0.04 1.68 1.45 2k5wA12 LYS 88 HE2 0.03 -0.02 -0.19 -0.04 2.99 2.78 2k5wA12 LYS 88 HE3 -0.10 0.00 -0.14 -0.04 2.99 2.71 2k5wA12 SER 89 H 0.12 0.39 0.21 -0.55 8.46 8.63 2k5wA12 SER 89 HA -0.02 0.09 0.30 -0.75 4.49 4.10 2k5wA12 SER 89 HB2 -0.06 0.20 0.10 -0.04 3.95 4.15 2k5wA12 SER 89 HB3 -0.03 -0.05 -0.09 -0.04 3.93 3.71 2k5wA12 TYR 90 H -0.40 0.27 0.21 -0.55 8.29 7.83 2k5wA12 TYR 90 HA 0.13 0.26 0.94 -0.75 4.56 5.14 2k5wA12 TYR 90 HB2 -0.14 0.01 -0.07 -0.04 3.06 2.83 2k5wA12 TYR 90 HB3 -0.14 0.00 -0.20 -0.04 2.98 2.60 2k5wA12 TYR 90 HD2 -0.10 -0.00 -0.32 -0.04 7.15 6.68 2k5wA12 TYR 90 HE2 -0.01 0.02 -0.08 -0.04 6.85 6.74 2k5wA12 GLU 91 H 0.18 0.57 0.35 -0.55 8.60 9.16 2k5wA12 GLU 91 HA 0.07 0.17 0.93 -0.75 4.29 4.71 2k5wA12 GLU 91 HB2 0.18 0.03 -0.09 -0.04 2.09 2.16 2k5wA12 GLU 91 HB3 0.20 -0.02 0.06 -0.04 1.99 2.19 2k5wA12 GLU 91 HG2 0.09 0.10 -0.23 -0.04 2.34 2.26 2k5wA12 GLU 91 HG3 0.06 -0.01 0.09 -0.04 2.34 2.43 2k5wA12 GLU 92 H 0.07 0.17 0.16 -0.55 8.60 8.46 2k5wA12 GLU 92 HA 0.07 0.14 0.84 -0.75 4.29 4.59 2k5wA12 GLU 92 HB2 0.07 -0.03 0.09 -0.04 2.09 2.17 2k5wA12 GLU 92 HB3 0.05 -0.01 0.18 -0.04 1.99 2.18 2k5wA12 GLU 92 HG2 0.05 0.06 -0.06 -0.04 2.34 2.34 2k5wA12 GLU 92 HG3 0.04 0.01 0.06 -0.04 2.34 2.41 2k5wA12 ILE 93 H 0.10 0.62 0.38 -0.55 8.25 8.81 2k5wA12 ILE 93 HA 0.08 0.17 0.87 -0.75 4.18 4.55 2k5wA12 ILE 93 HB 0.10 -0.11 0.07 -0.04 1.89 1.91 2k5wA12 ILE 93 HG12 0.15 -0.05 -0.42 -0.04 1.49 1.13 2k5wA12 ILE 93 HG13 0.20 -0.01 -0.51 -0.04 1.21 0.85 2k5wA12 ILE 93 HG23 0.11 0.00 -0.30 -0.04 0.93 0.70 2k5wA12 ILE 93 HD13 0.23 0.01 -0.35 -0.04 0.88 0.73 2k5wA12 GLN 94 H 0.08 0.11 0.13 -0.55 8.47 8.25 2k5wA12 GLN 94 HA 0.21 0.26 0.90 -0.75 4.36 4.98 2k5wA12 GLN 94 HB2 0.08 -0.02 0.17 -0.04 2.15 2.34 2k5wA12 GLN 94 HB3 0.07 0.11 0.01 -0.04 2.02 2.16 2k5wA12 GLN 94 HG2 0.04 0.02 0.04 -0.04 2.40 2.45 2k5wA12 GLN 94 HG3 0.01 -0.34 -0.15 -0.04 2.39 1.87 2k5wA12 GLN 94 HE21 0.04 0.00 -0.01 -0.04 6.97 6.96 2k5wA12 GLN 94 HE22 0.02 0.05 -0.01 -0.04 7.69 7.71 2k5wA12 LYS 95 H 0.10 0.22 0.15 -0.55 8.42 8.34 2k5wA12 LYS 95 HA -0.71 0.12 0.31 -0.75 4.32 3.29 2k5wA12 LYS 95 HB2 0.03 0.08 0.13 -0.04 1.87 2.07 2k5wA12 LYS 95 HB3 -0.03 -0.02 0.09 -0.04 1.79 1.79 2k5wA12 LYS 95 HG2 -0.14 0.01 -0.13 -0.04 1.46 1.15 2k5wA12 LYS 95 HG3 -0.31 0.02 0.04 -0.04 1.46 1.18 2k5wA12 LYS 95 HD2 0.05 0.05 0.01 -0.04 1.69 1.76 2k5wA12 LYS 95 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2k5wA12 LYS 95 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.84 2k5wA12 LYS 95 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2k5wA12 ALA 96 H -0.04 0.04 -0.24 -0.55 8.40 7.61 2k5wA12 ALA 96 HA -0.07 0.14 0.39 -0.75 4.34 4.05 2k5wA12 ALA 96 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 2k5wA12 ASP 97 H -0.05 0.26 -0.47 -0.55 8.40 7.60 2k5wA12 ASP 97 HA -0.01 0.12 0.53 -0.75 4.63 4.52 2k5wA12 ASP 97 HB2 0.05 0.10 0.02 -0.04 2.71 2.83 2k5wA12 ASP 97 HB3 0.09 0.00 0.08 -0.04 2.70 2.82 2k5wA12 LEU 98 H -0.16 0.28 -0.53 -0.55 8.37 7.41 2k5wA12 LEU 98 HA -0.49 0.11 0.70 -0.75 4.35 3.92 2k5wA12 LEU 98 HB2 -0.26 0.12 0.09 -0.04 1.64 1.55 2k5wA12 LEU 98 HB3 -0.25 -0.08 -0.04 -0.04 1.64 1.23 2k5wA12 LEU 98 HG -0.40 0.02 -0.07 -0.04 1.64 1.15 2k5wA12 LEU 98 HD13 -0.88 -0.01 -0.12 -0.04 0.93 -0.12 2k5wA12 LEU 98 HD23 -0.02 -0.00 -0.20 -0.04 0.89 0.63 2k5wA12 PRO 99 HA -0.14 0.12 0.52 -0.51 4.44 4.44 2k5wA12 PRO 99 HB2 -0.13 -0.04 0.09 -0.04 2.28 2.16 2k5wA12 PRO 99 HB3 -0.13 0.08 0.18 -0.04 2.02 2.11 2k5wA12 PRO 99 HG2 -0.35 -0.09 0.17 -0.04 2.03 1.72 2k5wA12 PRO 99 HG3 -0.30 0.04 0.18 -0.04 2.03 1.91 2k5wA12 PRO 99 HD2 -1.13 0.06 0.27 -0.04 3.68 2.83 2k5wA12 PRO 99 HD3 -0.68 0.26 0.19 -0.04 3.65 3.37 2k5wA12 GLU 100 H -0.09 0.20 0.16 -0.55 8.60 8.33 2k5wA12 GLU 100 HA -0.09 0.09 0.16 -0.75 4.29 3.69 2k5wA12 GLU 100 HB2 -0.06 0.05 0.14 -0.04 2.09 2.18 2k5wA12 GLU 100 HB3 -0.05 0.01 0.08 -0.04 1.99 1.99 2k5wA12 GLU 100 HG2 -0.05 0.01 0.12 -0.04 2.34 2.38 2k5wA12 GLU 100 HG3 -0.05 -0.01 0.09 -0.04 2.34 2.32 2k5wA12 LYS 101 H -0.10 -0.00 -0.80 -0.55 8.42 6.96 2k5wA12 LYS 101 HA -0.08 0.17 0.84 -0.75 4.32 4.49 2k5wA12 LYS 101 HB2 -0.08 0.01 -0.12 -0.04 1.87 1.64 2k5wA12 LYS 101 HB3 -0.07 0.15 -0.04 -0.04 1.79 1.79 2k5wA12 LYS 101 HG2 -0.06 -0.16 -0.07 -0.04 1.46 1.13 2k5wA12 LYS 101 HG3 -0.04 0.08 0.05 -0.04 1.46 1.51 2k5wA12 LYS 101 HD2 -0.05 0.00 0.01 -0.04 1.69 1.61 2k5wA12 LYS 101 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.55 2k5wA12 LYS 101 HE2 -0.05 0.00 0.09 -0.04 2.99 2.99 2k5wA12 LYS 101 HE3 -0.03 -0.05 0.04 -0.04 2.99 2.90 2k5wA12 VAL 102 H -0.16 0.20 -0.02 -0.55 8.24 7.71 2k5wA12 VAL 102 HA -0.30 0.07 0.31 -0.75 4.13 3.45 2k5wA12 VAL 102 HB -0.25 0.07 0.13 -0.04 2.12 2.03 2k5wA12 VAL 102 HG13 0.10 0.00 -0.18 -0.04 0.97 0.85 2k5wA12 VAL 102 HG23 -0.07 -0.01 -0.03 -0.04 0.95 0.79 2k5wA12 LYS 103 H -0.13 0.46 -0.19 -0.55 8.42 8.01 2k5wA12 LYS 103 HA -0.00 0.06 0.26 -0.75 4.32 3.89 2k5wA12 LYS 103 HB2 -0.07 -0.01 -0.01 -0.04 1.87 1.74 2k5wA12 LYS 103 HB3 -0.13 0.13 -0.02 -0.04 1.79 1.73 2k5wA12 LYS 103 HG2 -0.09 -0.03 -0.13 -0.04 1.46 1.18 2k5wA12 LYS 103 HG3 -0.06 -0.02 -0.14 -0.04 1.46 1.19 2k5wA12 LYS 103 HD2 -0.05 0.01 -0.00 -0.04 1.69 1.60 2k5wA12 LYS 103 HD3 -0.05 -0.03 -0.06 -0.04 1.68 1.50 2k5wA12 LYS 103 HE2 -0.10 0.07 -0.07 -0.04 2.99 2.85 2k5wA12 LYS 103 HE3 -0.09 -0.02 -0.17 -0.04 2.99 2.67 2k5wA12 ASP 104 H -0.09 0.23 -0.44 -0.55 8.40 7.56 2k5wA12 ASP 104 HA -0.02 -0.09 0.61 -0.75 4.63 4.38 2k5wA12 ASP 104 HB2 -0.08 0.23 0.08 -0.04 2.71 2.90 2k5wA12 ASP 104 HB3 -0.05 -0.04 0.08 -0.04 2.70 2.65 2k5wA12 LYS 105 H -0.25 0.38 -0.13 -0.55 8.42 7.86 2k5wA12 LYS 105 HA -0.31 0.02 0.39 -0.75 4.32 3.67 2k5wA12 LYS 105 HB2 -1.12 0.05 0.09 -0.04 1.87 0.86 2k5wA12 LYS 105 HB3 -1.80 -0.03 0.03 -0.04 1.79 -0.05 2k5wA12 LYS 105 HG2 -0.30 0.31 0.04 -0.04 1.46 1.47 2k5wA12 LYS 105 HG3 -0.38 -0.08 0.02 -0.04 1.46 0.98 2k5wA12 LYS 105 HD2 -0.19 -0.06 -0.01 -0.04 1.69 1.40 2k5wA12 LYS 105 HD3 -0.12 -0.01 0.05 -0.04 1.68 1.56 2k5wA12 LYS 105 HE2 0.01 0.21 0.10 -0.04 2.99 3.27 2k5wA12 LYS 105 HE3 -0.18 -0.02 0.07 -0.04 2.99 2.82 2k5wA12 PHE 106 H -0.12 0.24 -0.62 -0.55 8.34 7.28 2k5wA12 PHE 106 HA 0.09 0.14 0.79 -0.75 4.62 4.88 2k5wA12 PHE 106 HB2 0.05 0.05 0.10 -0.04 3.15 3.31 2k5wA12 PHE 106 HB3 0.20 -0.03 -0.05 -0.04 3.06 3.14 2k5wA12 PHE 106 HD2 0.14 0.01 -0.09 -0.04 7.28 7.29 2k5wA12 PHE 106 HE2 0.27 -0.00 -0.09 -0.04 7.38 7.52 2k5wA12 PHE 106 HZ 0.33 0.07 0.15 -0.04 7.32 7.82 2k5wA12 THR 107 H 0.15 0.54 0.19 -0.55 8.28 8.61 2k5wA12 THR 107 HA 0.13 0.05 0.40 -0.75 4.39 4.22 2k5wA12 THR 107 HB 0.06 -0.01 -0.05 -0.04 4.32 4.27 2k5wA12 THR 107 HG23 0.11 0.01 0.04 -0.04 1.22 1.33 2k5wA12 ILE 108 H 0.01 0.18 0.11 -0.55 8.25 8.01 2k5wA12 ILE 108 HA -0.01 -0.03 0.36 -0.75 4.18 3.75 2k5wA12 ILE 108 HB 0.03 0.16 0.40 -0.04 1.89 2.44 2k5wA12 ILE 108 HG12 0.04 0.10 -0.74 -0.04 1.49 0.85 2k5wA12 ILE 108 HG13 0.03 -0.08 -0.11 -0.04 1.21 1.02 2k5wA12 ILE 108 HG23 0.01 -0.03 -0.04 -0.04 0.93 0.82 2k5wA12 ILE 108 HD13 -0.02 0.07 -0.06 -0.04 0.88 0.83 2k5wA12 LYS 109 H -0.01 0.02 0.05 -0.55 8.42 7.93 2k5wA12 LYS 109 HA 0.00 0.19 0.71 -0.75 4.32 4.47 2k5wA12 LYS 109 HB2 0.01 0.16 -0.42 -0.04 1.87 1.57 2k5wA12 LYS 109 HB3 0.00 -0.15 -0.02 -0.04 1.79 1.59 2k5wA12 LYS 109 HG2 -0.00 -0.05 -0.25 -0.04 1.46 1.11 2k5wA12 LYS 109 HG3 0.00 0.05 -0.01 -0.04 1.46 1.46 2k5wA12 LYS 109 HD2 0.01 0.05 -0.08 -0.04 1.69 1.63 2k5wA12 LYS 109 HD3 0.00 -0.05 -0.08 -0.04 1.68 1.51 2k5wA12 LYS 109 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 2k5wA12 LYS 109 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 2k5wA12 LEU 110 H -0.01 0.02 0.12 -0.55 8.37 7.94 2k5wA12 LEU 110 HA -0.01 0.01 0.30 -0.75 4.35 3.89 2k5wA12 LEU 110 HB2 -0.03 0.01 0.11 -0.04 1.64 1.70 2k5wA12 LEU 110 HB3 -0.02 0.02 0.03 -0.04 1.64 1.63 2k5wA12 LEU 110 HG -0.02 -0.05 0.05 -0.04 1.64 1.59 2k5wA12 LEU 110 HD13 -0.03 0.02 0.02 -0.04 0.93 0.89 2k5wA12 LEU 110 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2k5wA12 GLU 111 H -0.01 0.04 0.10 -0.55 8.60 8.19 2k5wA12 GLU 111 HA -0.01 0.23 0.69 -0.75 4.29 4.44 2k5wA12 GLU 111 HB2 -0.01 0.15 -0.15 -0.04 2.09 2.05 2k5wA12 GLU 111 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.98 2k5wA12 GLU 111 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.31 2k5wA12 GLU 111 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35