============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 11 0.840 2.270 -2.299 -3.533 -99.200 -91.000 TYR 12 0.840 -3.372 -0.191 -9.582 -99.200 -91.000 HIS 23 0.900 9.601 22.952 8.210 -99.200 -91.000 TYR 32 0.840 14.430 22.866 1.019 -99.200 -91.000 TYR 35 0.840 2.581 20.699 0.750 -99.200 -91.000 TYR 37 0.840 0.411 13.880 -0.197 -99.200 -91.000 PHE 42 1.000 -5.634 -2.048 0.757 -99.200 -91.000 PHE 53 1.000 3.120 9.616 -2.427 -99.200 -91.000 PHE 64 1.000 -9.225 5.100 -5.515 -99.200 -91.000 TYR 68 0.840 8.073 1.755 -11.358 -99.200 -91.000 HIS 69 0.900 7.317 -2.651 -4.004 -99.200 -91.000 TRP 78 1.040 4.791 11.366 -7.078 -99.200 -91.000 TRP6 78 1.020 3.177 13.026 -7.537 -99.200 -91.000 HIS 100 0.900 -7.344 -11.695 -18.896 -99.200 -91.000 HIS 101 0.900 -15.136 -8.553 -17.342 -99.200 -91.000 HIS 102 0.900 -17.629 -10.845 -23.787 -99.200 -91.000 HIS 103 0.900 -7.413 -13.350 -24.392 -99.200 -91.000 HIS 104 0.900 -12.031 -8.082 -27.731 -99.200 -91.000 HIS 105 0.900 -9.586 -15.180 -33.999 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5qA4 MET 1 HA 0.00 -0.03 0.17 -0.75 4.52 3.91 2k5qA4 MET 1 HB2 -0.00 0.00 -0.01 -0.04 2.15 2.10 2k5qA4 MET 1 HB3 -0.00 -0.00 0.04 -0.04 2.03 2.03 2k5qA4 MET 1 HG2 -0.00 -0.00 0.04 -0.04 2.63 2.63 2k5qA4 MET 1 HG3 -0.00 -0.03 0.13 -0.04 2.56 2.61 2k5qA4 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2k5qA4 ASP 2 H 0.00 0.14 0.08 -0.55 8.40 8.07 2k5qA4 ASP 2 HA 0.00 0.09 0.73 -0.75 4.63 4.70 2k5qA4 ASP 2 HB2 0.01 0.05 0.15 -0.04 2.71 2.88 2k5qA4 ASP 2 HB3 0.01 -0.09 0.06 -0.04 2.70 2.64 2k5qA4 LEU 3 H 0.00 0.18 0.14 -0.55 8.37 8.16 2k5qA4 LEU 3 HA 0.01 0.16 0.34 -0.75 4.35 4.10 2k5qA4 LEU 3 HB2 0.00 -0.02 0.06 -0.04 1.64 1.65 2k5qA4 LEU 3 HB3 0.00 -0.03 0.13 -0.04 1.64 1.71 2k5qA4 LEU 3 HG -0.00 0.08 0.05 -0.04 1.64 1.73 2k5qA4 LEU 3 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 2k5qA4 LEU 3 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.73 2k5qA4 ASN 4 H 0.01 0.02 -0.70 -0.55 8.53 7.31 2k5qA4 ASN 4 HA 0.01 -0.01 0.44 -0.75 4.76 4.45 2k5qA4 ASN 4 HB2 0.01 0.03 0.05 -0.04 2.88 2.94 2k5qA4 ASN 4 HB3 0.01 0.03 -0.03 -0.04 2.79 2.77 2k5qA4 ASN 4 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 2k5qA4 ASN 4 HD22 0.01 0.01 0.00 -0.04 7.74 7.73 2k5qA4 ARG 5 H 0.02 0.12 0.22 -0.55 8.46 8.26 2k5qA4 ARG 5 HA 0.03 -0.03 0.40 -0.75 4.34 3.98 2k5qA4 ARG 5 HB2 0.02 0.16 -0.08 -0.04 1.90 1.96 2k5qA4 ARG 5 HB3 0.02 0.04 0.16 -0.04 1.80 1.98 2k5qA4 ARG 5 HG2 0.02 0.00 0.06 -0.04 1.67 1.71 2k5qA4 ARG 5 HG3 0.02 -0.09 -0.09 -0.04 1.67 1.47 2k5qA4 ARG 5 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 2k5qA4 ARG 5 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 2k5qA4 MET 6 H 0.04 0.13 -0.06 -0.55 8.47 8.03 2k5qA4 MET 6 HA 0.05 0.22 0.57 -0.75 4.52 4.60 2k5qA4 MET 6 HB2 0.04 -0.04 0.01 -0.04 2.15 2.12 2k5qA4 MET 6 HB3 0.04 -0.03 0.11 -0.04 2.03 2.11 2k5qA4 MET 6 HG2 0.02 0.11 -0.13 -0.04 2.63 2.58 2k5qA4 MET 6 HG3 0.02 0.06 -0.31 -0.04 2.56 2.28 2k5qA4 MET 6 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 2k5qA4 GLY 7 H 0.06 0.03 -0.51 -0.55 8.43 7.47 2k5qA4 GLY 7 HA2 0.30 0.09 0.79 -0.51 4.01 4.68 2k5qA4 GLY 7 HA3 0.08 -0.00 0.21 -0.51 4.01 3.79 2k5qA4 LYS 8 H -0.24 0.08 0.03 -0.55 8.42 7.73 2k5qA4 LYS 8 HA -0.04 0.18 0.69 -0.75 4.32 4.39 2k5qA4 LYS 8 HB2 -0.28 0.01 0.12 -0.04 1.87 1.67 2k5qA4 LYS 8 HB3 -0.04 -0.14 0.31 -0.04 1.79 1.88 2k5qA4 LYS 8 HG2 0.04 -0.11 0.10 -0.04 1.46 1.46 2k5qA4 LYS 8 HG3 0.03 0.06 0.04 -0.04 1.46 1.54 2k5qA4 LYS 8 HD2 0.10 0.01 -0.31 -0.04 1.69 1.44 2k5qA4 LYS 8 HD3 0.25 -0.02 -0.00 -0.04 1.68 1.87 2k5qA4 LYS 8 HE2 0.08 -0.08 0.01 -0.04 2.99 2.96 2k5qA4 LYS 8 HE3 0.06 0.03 -0.05 -0.04 2.99 2.99 2k5qA4 ASP 9 H -0.02 0.22 0.19 -0.55 8.40 8.24 2k5qA4 ASP 9 HA -0.03 0.08 0.46 -0.75 4.63 4.38 2k5qA4 ASP 9 HB2 0.29 0.02 0.14 -0.04 2.71 3.13 2k5qA4 ASP 9 HB3 0.09 -0.04 0.03 -0.04 2.70 2.74 2k5qA4 GLU 10 H -0.06 0.17 0.13 -0.55 8.60 8.29 2k5qA4 GLU 10 HA -0.08 0.16 0.86 -0.75 4.29 4.47 2k5qA4 GLU 10 HB2 -0.11 0.09 -0.14 -0.04 2.09 1.88 2k5qA4 GLU 10 HB3 -0.08 -0.01 0.14 -0.04 1.99 2.00 2k5qA4 GLU 10 HG2 -0.22 0.01 -0.09 -0.04 2.34 2.00 2k5qA4 GLU 10 HG3 -0.72 -0.01 -0.33 -0.04 2.34 1.23 2k5qA4 TYR 11 H 0.13 0.52 0.20 -0.55 8.29 8.59 2k5qA4 TYR 11 HA -0.06 0.10 0.73 -0.75 4.56 4.58 2k5qA4 TYR 11 HB2 -0.05 0.06 0.13 -0.04 3.06 3.16 2k5qA4 TYR 11 HB3 -0.05 0.02 -0.12 -0.04 2.98 2.78 2k5qA4 TYR 11 HD2 -0.05 -0.07 -0.31 -0.04 7.15 6.67 2k5qA4 TYR 11 HE2 -0.24 0.09 -0.09 -0.04 6.85 6.57 2k5qA4 TYR 12 H 0.15 0.20 0.13 -0.55 8.29 8.22 2k5qA4 TYR 12 HA 0.07 0.15 0.80 -0.75 4.56 4.82 2k5qA4 TYR 12 HB2 -0.04 0.02 0.22 -0.04 3.06 3.21 2k5qA4 TYR 12 HB3 -0.02 0.02 0.01 -0.04 2.98 2.95 2k5qA4 TYR 12 HD2 -0.05 -0.01 0.01 -0.04 7.15 7.06 2k5qA4 TYR 12 HE2 -0.05 0.04 0.01 -0.04 6.85 6.80 2k5qA4 VAL 13 H 0.14 0.54 0.26 -0.55 8.24 8.63 2k5qA4 VAL 13 HA 0.08 0.22 0.89 -0.75 4.13 4.57 2k5qA4 VAL 13 HB 0.04 -0.00 0.10 -0.04 2.12 2.22 2k5qA4 VAL 13 HG13 0.01 -0.00 -0.25 -0.04 0.97 0.68 2k5qA4 VAL 13 HG23 0.11 0.02 -0.14 -0.04 0.95 0.90 2k5qA4 GLN 14 H 0.00 0.22 0.17 -0.55 8.47 8.31 2k5qA4 GLN 14 HA -0.10 0.12 0.84 -0.75 4.36 4.46 2k5qA4 GLN 14 HB2 -0.45 0.21 0.12 -0.04 2.15 1.99 2k5qA4 GLN 14 HB3 -0.99 -0.07 -0.16 -0.04 2.02 0.76 2k5qA4 GLN 14 HG2 -0.13 -0.07 -0.04 -0.04 2.40 2.12 2k5qA4 GLN 14 HG3 -0.12 0.03 -0.34 -0.04 2.39 1.92 2k5qA4 GLN 14 HE21 -0.06 -0.00 -0.05 -0.04 6.97 6.82 2k5qA4 GLN 14 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.56 2k5qA4 ILE 15 H -0.09 0.38 0.13 -0.55 8.25 8.12 2k5qA4 ILE 15 HA 0.04 -0.06 0.33 -0.75 4.18 3.74 2k5qA4 ILE 15 HB -0.02 0.15 0.15 -0.04 1.89 2.13 2k5qA4 ILE 15 HG12 -0.04 -0.02 -0.12 -0.04 1.49 1.27 2k5qA4 ILE 15 HG13 -0.04 0.16 -0.22 -0.04 1.21 1.06 2k5qA4 ILE 15 HG23 0.15 0.06 -0.22 -0.04 0.93 0.88 2k5qA4 ILE 15 HD13 -0.20 -0.03 -0.15 -0.04 0.88 0.45 2k5qA4 THR 16 H 0.04 0.10 0.23 -0.55 8.28 8.10 2k5qA4 THR 16 HA -0.01 0.13 0.67 -0.75 4.39 4.43 2k5qA4 THR 16 HB 0.00 -0.00 0.09 -0.04 4.32 4.37 2k5qA4 THR 16 HG23 0.02 0.03 0.09 -0.04 1.22 1.31 2k5qA4 VAL 17 H -0.02 0.12 0.19 -0.55 8.24 7.98 2k5qA4 VAL 17 HA -0.05 0.18 0.93 -0.75 4.13 4.43 2k5qA4 VAL 17 HB -0.09 0.05 0.08 -0.04 2.12 2.13 2k5qA4 VAL 17 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.80 2k5qA4 VAL 17 HG23 -0.09 0.02 0.12 -0.04 0.95 0.96 2k5qA4 ASP 18 H -0.10 0.19 0.15 -0.55 8.40 8.09 2k5qA4 ASP 18 HA -0.61 0.35 0.81 -0.75 4.63 4.42 2k5qA4 ASP 18 HB2 -0.24 -0.16 0.15 -0.04 2.71 2.41 2k5qA4 ASP 18 HB3 -0.06 0.08 -0.11 -0.04 2.70 2.56 2k5qA4 GLY 19 H -0.10 0.16 0.08 -0.55 8.43 8.02 2k5qA4 GLY 19 HA2 0.23 0.02 0.30 -0.51 4.01 4.05 2k5qA4 GLY 19 HA3 0.02 0.13 0.39 -0.51 4.01 4.04 2k5qA4 LYS 20 H -0.13 0.14 -0.80 -0.55 8.42 7.07 2k5qA4 LYS 20 HA -0.05 0.11 0.61 -0.75 4.32 4.24 2k5qA4 LYS 20 HB2 -0.15 0.02 0.15 -0.04 1.87 1.85 2k5qA4 LYS 20 HB3 -0.09 0.00 0.02 -0.04 1.79 1.68 2k5qA4 LYS 20 HG2 -0.07 0.03 -0.02 -0.04 1.46 1.35 2k5qA4 LYS 20 HG3 -0.11 0.08 -0.08 -0.04 1.46 1.30 2k5qA4 LYS 20 HD2 -0.07 0.01 -0.03 -0.04 1.69 1.56 2k5qA4 LYS 20 HD3 -0.11 -0.01 -0.05 -0.04 1.68 1.46 2k5qA4 LYS 20 HE2 -0.07 -0.03 -0.05 -0.04 2.99 2.80 2k5qA4 LYS 20 HE3 -0.06 0.02 -0.03 -0.04 2.99 2.88 2k5qA4 GLU 21 H -0.04 0.33 0.19 -0.55 8.60 8.53 2k5qA4 GLU 21 HA -0.21 0.24 0.47 -0.75 4.29 4.04 2k5qA4 GLU 21 HB2 -0.17 -0.04 -0.08 -0.04 2.09 1.75 2k5qA4 GLU 21 HB3 -0.22 0.01 -0.06 -0.04 1.99 1.68 2k5qA4 GLU 21 HG2 -0.00 0.08 0.20 -0.04 2.34 2.58 2k5qA4 GLU 21 HG3 0.14 -0.04 0.15 -0.04 2.34 2.54 2k5qA4 VAL 22 H -0.10 0.76 0.37 -0.55 8.24 8.71 2k5qA4 VAL 22 HA 0.01 0.12 0.67 -0.75 4.13 4.17 2k5qA4 VAL 22 HB -0.03 -0.04 0.05 -0.04 2.12 2.06 2k5qA4 VAL 22 HG13 -0.05 0.04 -0.06 -0.04 0.97 0.87 2k5qA4 VAL 22 HG23 -0.05 0.07 0.11 -0.04 0.95 1.03 2k5qA4 HIS 23 H 0.21 0.33 0.14 -0.55 8.41 8.56 2k5qA4 HIS 23 HA -0.19 0.30 0.53 -0.75 4.63 4.51 2k5qA4 HIS 23 HB2 -0.09 -0.01 0.12 -0.04 3.26 3.24 2k5qA4 HIS 23 HB3 -0.13 0.00 0.15 -0.04 3.20 3.18 2k5qA4 HIS 23 HD2 -0.10 0.20 -0.11 -0.04 6.97 6.91 2k5qA4 HIS 23 HE1 -0.05 -0.01 0.01 -0.04 7.75 7.65 2k5qA4 SER 24 H -0.06 0.47 -0.93 -0.55 8.46 7.39 2k5qA4 SER 24 HA -0.04 0.10 0.24 -0.75 4.49 4.03 2k5qA4 SER 24 HB2 -0.03 -0.03 -0.03 -0.04 3.95 3.82 2k5qA4 SER 24 HB3 -0.03 0.06 0.03 -0.04 3.93 3.94 2k5qA4 LYS 25 H -0.20 0.28 -0.78 -0.55 8.42 7.17 2k5qA4 LYS 25 HA -0.05 0.17 0.66 -0.75 4.32 4.35 2k5qA4 LYS 25 HB2 -0.45 0.04 -0.08 -0.04 1.87 1.33 2k5qA4 LYS 25 HB3 0.05 -0.01 0.14 -0.04 1.79 1.92 2k5qA4 LYS 25 HG2 0.02 0.08 -0.04 -0.04 1.46 1.47 2k5qA4 LYS 25 HG3 -0.04 -0.05 -0.43 -0.04 1.46 0.89 2k5qA4 LYS 25 HD2 0.21 -0.00 -0.13 -0.04 1.69 1.73 2k5qA4 LYS 25 HD3 0.20 -0.01 -0.04 -0.04 1.68 1.79 2k5qA4 LYS 25 HE2 0.11 0.00 -0.06 -0.04 2.99 3.00 2k5qA4 LYS 25 HE3 0.07 0.02 -0.05 -0.04 2.99 2.99 2k5qA4 ALA 26 H -0.10 0.26 0.01 -0.55 8.40 8.03 2k5qA4 ALA 26 HA -0.09 0.11 0.67 -0.75 4.34 4.27 2k5qA4 ALA 26 HB3 -0.09 0.12 0.04 -0.04 1.41 1.45 2k5qA4 ASP 27 H -0.03 0.13 -0.18 -0.55 8.40 7.78 2k5qA4 ASP 27 HA -0.01 0.11 0.28 -0.75 4.63 4.25 2k5qA4 ASP 27 HB2 0.00 -0.00 -0.00 -0.04 2.71 2.66 2k5qA4 ASP 27 HB3 -0.00 0.06 0.01 -0.04 2.70 2.73 2k5qA4 ASN 28 H 0.01 0.04 -0.38 -0.55 8.53 7.66 2k5qA4 ASN 28 HA 0.01 0.13 0.53 -0.75 4.76 4.67 2k5qA4 ASN 28 HB2 0.03 -0.02 0.02 -0.04 2.88 2.87 2k5qA4 ASN 28 HB3 0.04 -0.01 -0.05 -0.04 2.79 2.72 2k5qA4 ASN 28 HD21 0.04 -0.02 -0.07 -0.04 7.03 6.94 2k5qA4 ASN 28 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.69 2k5qA4 GLY 29 H 0.01 0.28 -0.27 -0.55 8.43 7.90 2k5qA4 GLY 29 HA2 0.01 0.06 0.30 -0.51 4.01 3.87 2k5qA4 GLY 29 HA3 0.02 0.17 0.92 -0.51 4.01 4.60 2k5qA4 GLN 30 H 0.01 0.22 0.27 -0.55 8.47 8.42 2k5qA4 GLN 30 HA 0.07 0.24 0.88 -0.75 4.36 4.79 2k5qA4 GLN 30 HB2 -0.01 0.02 0.09 -0.04 2.15 2.22 2k5qA4 GLN 30 HB3 0.27 -0.18 0.16 -0.04 2.02 2.23 2k5qA4 GLN 30 HG2 0.09 -0.11 -0.26 -0.04 2.40 2.08 2k5qA4 GLN 30 HG3 0.28 0.07 -0.01 -0.04 2.39 2.70 2k5qA4 GLN 30 HE21 0.06 0.10 -0.64 -0.04 6.97 6.45 2k5qA4 GLN 30 HE22 0.05 -0.01 -0.06 -0.04 7.69 7.63 2k5qA4 LYS 31 H 0.11 0.03 0.19 -0.55 8.42 8.19 2k5qA4 LYS 31 HA 0.01 0.21 0.81 -0.75 4.32 4.60 2k5qA4 LYS 31 HB2 0.04 -0.02 -0.00 -0.04 1.87 1.84 2k5qA4 LYS 31 HB3 0.04 0.00 0.12 -0.04 1.79 1.91 2k5qA4 LYS 31 HG2 0.04 0.06 -0.07 -0.04 1.46 1.45 2k5qA4 LYS 31 HG3 0.03 -0.04 -0.61 -0.04 1.46 0.80 2k5qA4 LYS 31 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.60 2k5qA4 LYS 31 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 2k5qA4 LYS 31 HE2 0.02 0.05 -0.09 -0.04 2.99 2.92 2k5qA4 LYS 31 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 2k5qA4 TYR 32 H 0.04 -0.08 0.11 -0.55 8.29 7.80 2k5qA4 TYR 32 HA -0.14 0.13 0.42 -0.75 4.56 4.21 2k5qA4 TYR 32 HB2 -0.08 0.05 0.11 -0.04 3.06 3.10 2k5qA4 TYR 32 HB3 -0.05 -0.01 0.10 -0.04 2.98 2.97 2k5qA4 TYR 32 HD2 -0.04 -0.02 -0.08 -0.04 7.15 6.97 2k5qA4 TYR 32 HE2 -0.02 0.02 -0.05 -0.04 6.85 6.76 2k5qA4 LYS 33 H -0.02 0.16 0.15 -0.55 8.42 8.15 2k5qA4 LYS 33 HA -0.33 0.21 0.66 -0.75 4.32 4.10 2k5qA4 LYS 33 HB2 -0.32 -0.00 -0.12 -0.04 1.87 1.39 2k5qA4 LYS 33 HB3 -0.33 -0.08 -0.17 -0.04 1.79 1.17 2k5qA4 LYS 33 HG2 -0.34 0.00 -0.12 -0.04 1.46 0.96 2k5qA4 LYS 33 HG3 -1.12 0.12 -0.40 -0.04 1.46 0.02 2k5qA4 LYS 33 HD2 -0.22 -0.21 0.04 -0.04 1.69 1.26 2k5qA4 LYS 33 HD3 -0.17 -0.02 -0.02 -0.04 1.68 1.43 2k5qA4 LYS 33 HE2 -0.23 0.18 0.02 -0.04 2.99 2.93 2k5qA4 LYS 33 HE3 -0.07 -0.05 0.00 -0.04 2.99 2.83 2k5qA4 ASP 34 H -0.17 0.26 0.08 -0.55 8.40 8.02 2k5qA4 ASP 34 HA -0.09 0.21 0.53 -0.75 4.63 4.52 2k5qA4 ASP 34 HB2 -0.03 -0.02 0.00 -0.04 2.71 2.62 2k5qA4 ASP 34 HB3 0.03 0.02 -0.21 -0.04 2.70 2.50 2k5qA4 TYR 35 H 0.11 0.73 0.11 -0.55 8.29 8.69 2k5qA4 TYR 35 HA -0.12 0.09 0.44 -0.75 4.56 4.21 2k5qA4 TYR 35 HB2 0.08 0.10 0.06 -0.04 3.06 3.26 2k5qA4 TYR 35 HB3 -0.23 -0.10 -0.05 -0.04 2.98 2.55 2k5qA4 TYR 35 HD2 -0.02 0.01 -0.30 -0.04 7.15 6.80 2k5qA4 TYR 35 HE2 0.01 0.13 -0.06 -0.04 6.85 6.89 2k5qA4 GLU 36 H -0.14 0.68 0.29 -0.55 8.60 8.89 2k5qA4 GLU 36 HA -0.14 0.09 0.56 -0.75 4.29 4.05 2k5qA4 GLU 36 HB2 -0.10 0.01 0.07 -0.04 2.09 2.03 2k5qA4 GLU 36 HB3 -0.15 -0.04 0.14 -0.04 1.99 1.89 2k5qA4 GLU 36 HG2 -0.15 -0.03 -0.32 -0.04 2.34 1.80 2k5qA4 GLU 36 HG3 -0.09 0.01 -0.14 -0.04 2.34 2.08 2k5qA4 TYR 37 H -0.27 0.67 0.30 -0.55 8.29 8.44 2k5qA4 TYR 37 HA -0.27 0.30 0.97 -0.75 4.56 4.80 2k5qA4 TYR 37 HB2 -1.65 0.01 0.21 -0.04 3.06 1.59 2k5qA4 TYR 37 HB3 -0.63 -0.06 0.05 -0.04 2.98 2.30 2k5qA4 TYR 37 HD2 -0.36 0.03 -0.03 -0.04 7.15 6.75 2k5qA4 TYR 37 HE2 -0.13 0.04 -0.05 -0.04 6.85 6.67 2k5qA4 LYS 38 H -0.13 0.25 0.12 -0.55 8.42 8.10 2k5qA4 LYS 38 HA -0.05 0.25 1.11 -0.75 4.32 4.88 2k5qA4 LYS 38 HB2 -0.07 -0.04 -0.04 -0.04 1.87 1.69 2k5qA4 LYS 38 HB3 -0.05 -0.01 0.12 -0.04 1.79 1.81 2k5qA4 LYS 38 HG2 -0.01 0.05 -0.03 -0.04 1.46 1.43 2k5qA4 LYS 38 HG3 -0.02 -0.02 -0.06 -0.04 1.46 1.33 2k5qA4 LYS 38 HD2 -0.01 -0.02 -0.13 -0.04 1.69 1.48 2k5qA4 LYS 38 HD3 0.00 0.06 -0.45 -0.04 1.68 1.25 2k5qA4 LYS 38 HE2 0.01 -0.00 -0.11 -0.04 2.99 2.85 2k5qA4 LYS 38 HE3 0.00 -0.00 -0.08 -0.04 2.99 2.87 2k5qA4 LEU 39 H 0.02 0.76 0.42 -0.55 8.37 9.01 2k5qA4 LEU 39 HA 0.03 0.10 0.75 -0.75 4.35 4.48 2k5qA4 LEU 39 HB2 0.04 0.02 0.07 -0.04 1.64 1.73 2k5qA4 LEU 39 HB3 0.03 0.03 -0.01 -0.04 1.64 1.64 2k5qA4 LEU 39 HG 0.04 -0.02 -0.31 -0.04 1.64 1.31 2k5qA4 LEU 39 HD13 0.10 0.00 -0.18 -0.04 0.93 0.82 2k5qA4 LEU 39 HD23 0.09 -0.04 -0.11 -0.04 0.89 0.79 2k5qA4 THR 40 H 0.07 0.16 0.18 -0.55 8.28 8.15 2k5qA4 THR 40 HA 0.09 0.17 0.86 -0.75 4.39 4.77 2k5qA4 THR 40 HB 0.24 0.01 0.18 -0.04 4.32 4.71 2k5qA4 THR 40 HG23 0.29 -0.01 -0.16 -0.04 1.22 1.31 2k5qA4 GLY 41 H 0.08 0.71 0.38 -0.55 8.43 9.06 2k5qA4 GLY 41 HA2 -0.12 0.17 0.85 -0.51 4.01 4.40 2k5qA4 GLY 41 HA3 0.11 -0.02 0.30 -0.51 4.01 3.89 2k5qA4 PHE 42 H -0.77 0.28 0.12 -0.55 8.34 7.42 2k5qA4 PHE 42 HA 0.13 0.43 1.19 -0.75 4.62 5.61 2k5qA4 PHE 42 HB2 0.04 -0.04 -0.16 -0.04 3.15 2.94 2k5qA4 PHE 42 HB3 0.07 -0.06 -0.26 -0.04 3.06 2.76 2k5qA4 PHE 42 HD2 0.06 -0.07 -0.09 -0.04 7.28 7.14 2k5qA4 PHE 42 HE2 0.07 -0.00 0.03 -0.04 7.38 7.44 2k5qA4 PHE 42 HZ 0.08 0.02 0.04 -0.04 7.32 7.41 2k5qA4 ASP 43 H 0.01 0.50 0.32 -0.55 8.40 8.68 2k5qA4 ASP 43 HA -0.07 0.17 0.69 -0.75 4.63 4.65 2k5qA4 ASP 43 HB2 -0.46 0.00 -0.25 -0.04 2.71 1.96 2k5qA4 ASP 43 HB3 -1.51 0.02 -0.10 -0.04 2.70 1.07 2k5qA4 LYS 44 H -0.16 0.22 0.11 -0.55 8.42 8.03 2k5qA4 LYS 44 HA -0.09 0.05 0.41 -0.75 4.32 3.94 2k5qA4 LYS 44 HB2 -0.16 -0.06 -0.36 -0.04 1.87 1.25 2k5qA4 LYS 44 HB3 -0.05 0.07 0.24 -0.04 1.79 2.00 2k5qA4 LYS 44 HG2 -0.03 0.02 -0.04 -0.04 1.46 1.38 2k5qA4 LYS 44 HG3 -0.03 0.04 -0.05 -0.04 1.46 1.37 2k5qA4 LYS 44 HD2 -0.07 -0.01 0.07 -0.04 1.69 1.64 2k5qA4 LYS 44 HD3 -0.07 -0.04 -0.02 -0.04 1.68 1.50 2k5qA4 LYS 44 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 2k5qA4 LYS 44 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 2k5qA4 ASP 45 H -0.03 0.42 0.14 -0.55 8.40 8.38 2k5qA4 ASP 45 HA -0.01 0.11 0.40 -0.75 4.63 4.38 2k5qA4 ASP 45 HB2 -0.01 0.08 -0.22 -0.04 2.71 2.52 2k5qA4 ASP 45 HB3 -0.00 -0.00 0.01 -0.04 2.70 2.66 2k5qA4 GLY 46 H 0.01 0.03 -0.09 -0.55 8.43 7.84 2k5qA4 GLY 46 HA2 0.05 0.00 0.26 -0.51 4.01 3.81 2k5qA4 GLY 46 HA3 0.01 0.16 0.55 -0.51 4.01 4.21 2k5qA4 LYS 47 H 0.06 0.16 0.16 -0.55 8.42 8.24 2k5qA4 LYS 47 HA 0.05 0.21 0.89 -0.75 4.32 4.72 2k5qA4 LYS 47 HB2 0.06 -0.02 0.05 -0.04 1.87 1.91 2k5qA4 LYS 47 HB3 0.06 0.05 0.04 -0.04 1.79 1.90 2k5qA4 LYS 47 HG2 0.02 0.12 -0.14 -0.04 1.46 1.43 2k5qA4 LYS 47 HG3 0.02 -0.07 -0.38 -0.04 1.46 0.99 2k5qA4 LYS 47 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.58 2k5qA4 LYS 47 HD3 0.03 0.01 -0.03 -0.04 1.68 1.66 2k5qA4 LYS 47 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 2k5qA4 LYS 47 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.88 2k5qA4 GLU 48 H 0.09 0.17 0.14 -0.55 8.60 8.46 2k5qA4 GLU 48 HA 0.30 0.09 0.51 -0.75 4.29 4.43 2k5qA4 GLU 48 HB2 0.09 0.01 0.07 -0.04 2.09 2.22 2k5qA4 GLU 48 HB3 0.17 0.00 -0.09 -0.04 1.99 2.04 2k5qA4 GLU 48 HG2 0.18 0.01 -0.13 -0.04 2.34 2.36 2k5qA4 GLU 48 HG3 0.03 -0.01 -0.09 -0.04 2.34 2.22 2k5qA4 LYS 49 H 0.20 0.43 0.18 -0.55 8.42 8.68 2k5qA4 LYS 49 HA 0.08 0.14 0.80 -0.75 4.32 4.58 2k5qA4 LYS 49 HB2 0.12 0.03 -0.13 -0.04 1.87 1.85 2k5qA4 LYS 49 HB3 0.02 0.05 0.07 -0.04 1.79 1.89 2k5qA4 LYS 49 HG2 -0.03 0.05 -0.18 -0.04 1.46 1.26 2k5qA4 LYS 49 HG3 0.04 -0.01 0.10 -0.04 1.46 1.54 2k5qA4 LYS 49 HD2 -0.30 -0.05 -0.08 -0.04 1.69 1.23 2k5qA4 LYS 49 HD3 0.08 0.00 -0.03 -0.04 1.68 1.69 2k5qA4 LYS 49 HE2 0.07 0.01 -0.08 -0.04 2.99 2.95 2k5qA4 LYS 49 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 2k5qA4 GLU 50 H 0.04 0.17 0.13 -0.55 8.60 8.40 2k5qA4 GLU 50 HA 0.04 0.14 0.75 -0.75 4.29 4.46 2k5qA4 GLU 50 HB2 0.04 0.00 0.07 -0.04 2.09 2.16 2k5qA4 GLU 50 HB3 0.03 -0.01 0.20 -0.04 1.99 2.17 2k5qA4 GLU 50 HG2 0.02 -0.02 -0.21 -0.04 2.34 2.09 2k5qA4 GLU 50 HG3 0.03 0.04 -0.05 -0.04 2.34 2.31 2k5qA4 LEU 51 H 0.03 0.51 0.40 -0.55 8.37 8.77 2k5qA4 LEU 51 HA 0.03 0.12 0.94 -0.75 4.35 4.69 2k5qA4 LEU 51 HB2 0.05 0.03 0.07 -0.04 1.64 1.75 2k5qA4 LEU 51 HB3 0.10 -0.00 -0.07 -0.04 1.64 1.63 2k5qA4 LEU 51 HG -0.14 -0.02 -0.10 -0.04 1.64 1.34 2k5qA4 LEU 51 HD13 -0.07 0.04 -0.08 -0.04 0.93 0.78 2k5qA4 LEU 51 HD23 -0.18 -0.06 -0.32 -0.04 0.89 0.29 2k5qA4 GLU 52 H 0.08 0.18 0.07 -0.55 8.60 8.39 2k5qA4 GLU 52 HA -0.00 0.43 0.92 -0.75 4.29 4.88 2k5qA4 GLU 52 HB2 -0.03 -0.00 -0.08 -0.04 2.09 1.94 2k5qA4 GLU 52 HB3 -0.01 -0.01 -0.07 -0.04 1.99 1.86 2k5qA4 GLU 52 HG2 0.02 -0.05 -0.09 -0.04 2.34 2.18 2k5qA4 GLU 52 HG3 0.02 0.03 0.08 -0.04 2.34 2.43 2k5qA4 PHE 53 H -0.28 0.51 0.27 -0.55 8.34 8.28 2k5qA4 PHE 53 HA -0.00 0.24 0.93 -0.75 4.62 5.04 2k5qA4 PHE 53 HB2 -0.07 0.05 0.01 -0.04 3.15 3.10 2k5qA4 PHE 53 HB3 -0.02 0.03 -0.14 -0.04 3.06 2.89 2k5qA4 PHE 53 HD2 -0.31 -0.02 -0.25 -0.04 7.28 6.66 2k5qA4 PHE 53 HE2 -0.63 -0.01 -0.15 -0.04 7.38 6.55 2k5qA4 PHE 53 HZ -0.40 -0.02 -0.16 -0.04 7.32 6.70 2k5qA4 THR 54 H 0.15 0.24 0.13 -0.55 8.28 8.24 2k5qA4 THR 54 HA 0.01 0.36 0.98 -0.75 4.39 4.99 2k5qA4 THR 54 HB 0.03 -0.03 -0.27 -0.04 4.32 4.01 2k5qA4 THR 54 HG23 -0.01 -0.01 -0.23 -0.04 1.22 0.92 2k5qA4 ALA 55 H 0.18 0.65 0.26 -0.55 8.40 8.94 2k5qA4 ALA 55 HA 0.11 0.13 0.82 -0.75 4.34 4.64 2k5qA4 ALA 55 HB3 -0.13 -0.00 0.10 -0.04 1.41 1.33 2k5qA4 GLN 56 H 0.24 0.17 0.19 -0.55 8.47 8.52 2k5qA4 GLN 56 HA 0.18 0.11 0.57 -0.75 4.36 4.47 2k5qA4 GLN 56 HB2 0.18 -0.02 0.12 -0.04 2.15 2.38 2k5qA4 GLN 56 HB3 0.14 0.03 0.09 -0.04 2.02 2.23 2k5qA4 GLN 56 HG2 0.11 0.01 0.05 -0.04 2.40 2.54 2k5qA4 GLN 56 HG3 0.12 0.05 0.05 -0.04 2.39 2.56 2k5qA4 GLN 56 HE21 0.14 -0.02 -0.23 -0.04 6.97 6.81 2k5qA4 GLN 56 HE22 0.18 0.26 0.04 -0.04 7.69 8.13 2k5qA4 LYS 57 H 0.20 0.04 -0.11 -0.55 8.42 7.99 2k5qA4 LYS 57 HA 0.13 0.20 0.83 -0.75 4.32 4.72 2k5qA4 LYS 57 HB2 0.10 0.04 -0.05 -0.04 1.87 1.92 2k5qA4 LYS 57 HB3 0.13 -0.05 -0.02 -0.04 1.79 1.80 2k5qA4 LYS 57 HG2 -0.00 0.15 -0.46 -0.04 1.46 1.11 2k5qA4 LYS 57 HG3 0.01 -0.03 0.03 -0.04 1.46 1.42 2k5qA4 LYS 57 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.65 2k5qA4 LYS 57 HD3 0.09 -0.06 -0.09 -0.04 1.68 1.58 2k5qA4 LYS 57 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2k5qA4 LYS 57 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.90 2k5qA4 ASN 58 H -0.34 0.15 0.07 -0.55 8.53 7.87 2k5qA4 ASN 58 HA -0.28 0.00 0.60 -0.75 4.76 4.32 2k5qA4 ASN 58 HB2 -0.73 -0.03 0.11 -0.04 2.88 2.19 2k5qA4 ASN 58 HB3 -0.21 0.03 0.13 -0.04 2.79 2.70 2k5qA4 ASN 58 HD21 -0.20 0.00 0.00 -0.04 7.03 6.79 2k5qA4 ASN 58 HD22 -0.10 -0.01 -0.04 -0.04 7.74 7.54 2k5qA4 LEU 59 H 0.06 0.07 0.15 -0.55 8.37 8.11 2k5qA4 LEU 59 HA -0.01 0.06 0.33 -0.75 4.35 3.99 2k5qA4 LEU 59 HB2 -0.27 0.09 0.02 -0.04 1.64 1.44 2k5qA4 LEU 59 HB3 -0.08 -0.12 0.10 -0.04 1.64 1.50 2k5qA4 LEU 59 HG -0.40 0.07 0.09 -0.04 1.64 1.35 2k5qA4 LEU 59 HD13 -0.83 -0.01 -0.06 -0.04 0.93 -0.01 2k5qA4 LEU 59 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.74 2k5qA4 ARG 60 H 0.01 0.03 0.05 -0.55 8.46 8.00 2k5qA4 ARG 60 HA 0.01 0.08 0.33 -0.75 4.34 4.00 2k5qA4 ARG 60 HB2 0.01 0.02 -0.10 -0.04 1.90 1.80 2k5qA4 ARG 60 HB3 0.01 -0.09 -0.05 -0.04 1.80 1.63 2k5qA4 ARG 60 HG2 0.03 0.03 -0.01 -0.04 1.67 1.67 2k5qA4 ARG 60 HG3 0.04 -0.04 0.03 -0.04 1.67 1.66 2k5qA4 ARG 60 HD2 0.05 0.04 -0.07 -0.04 3.22 3.21 2k5qA4 ARG 60 HD3 0.04 0.01 -0.06 -0.04 3.22 3.17 2k5qA4 LYS 61 H -0.00 0.04 0.01 -0.55 8.42 7.92 2k5qA4 LYS 61 HA -0.00 0.26 0.82 -0.75 4.32 4.64 2k5qA4 LYS 61 HB2 -0.01 -0.11 0.15 -0.04 1.87 1.86 2k5qA4 LYS 61 HB3 -0.01 0.07 0.03 -0.04 1.79 1.84 2k5qA4 LYS 61 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 2k5qA4 LYS 61 HG3 0.00 0.08 -0.08 -0.04 1.46 1.43 2k5qA4 LYS 61 HD2 -0.00 -0.24 -0.58 -0.04 1.69 0.82 2k5qA4 LYS 61 HD3 -0.00 -0.03 -0.09 -0.04 1.68 1.51 2k5qA4 LYS 61 HE2 -0.02 0.03 -0.12 -0.04 2.99 2.84 2k5qA4 LYS 61 HE3 -0.02 -0.07 -0.10 -0.04 2.99 2.77 2k5qA4 GLU 62 H -0.01 0.09 0.10 -0.55 8.60 8.24 2k5qA4 GLU 62 HA -0.07 0.19 0.67 -0.75 4.29 4.33 2k5qA4 GLU 62 HB2 -0.01 0.03 0.14 -0.04 2.09 2.20 2k5qA4 GLU 62 HB3 -0.00 -0.03 0.25 -0.04 1.99 2.16 2k5qA4 GLU 62 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 2k5qA4 GLU 62 HG3 -0.01 0.05 0.04 -0.04 2.34 2.37 2k5qA4 ALA 63 H -0.12 0.66 0.06 -0.55 8.40 8.45 2k5qA4 ALA 63 HA 0.03 0.01 0.45 -0.75 4.34 4.06 2k5qA4 ALA 63 HB3 0.04 0.06 -0.03 -0.04 1.41 1.43 2k5qA4 PHE 64 H 0.26 0.15 0.15 -0.55 8.34 8.35 2k5qA4 PHE 64 HA 0.06 0.24 0.99 -0.75 4.62 5.14 2k5qA4 PHE 64 HB2 0.07 -0.09 -0.25 -0.04 3.15 2.84 2k5qA4 PHE 64 HB3 0.09 0.04 -0.07 -0.04 3.06 3.09 2k5qA4 PHE 64 HD2 0.05 -0.03 -0.26 -0.04 7.28 7.00 2k5qA4 PHE 64 HE2 0.04 0.02 -0.13 -0.04 7.38 7.26 2k5qA4 PHE 64 HZ 0.04 0.05 -0.11 -0.04 7.32 7.27 2k5qA4 LEU 65 H 0.24 0.82 0.27 -0.55 8.37 9.15 2k5qA4 LEU 65 HA 0.14 0.04 0.92 -0.75 4.35 4.70 2k5qA4 LEU 65 HB2 0.09 -0.01 -0.40 -0.04 1.64 1.27 2k5qA4 LEU 65 HB3 0.10 -0.03 -0.15 -0.04 1.64 1.52 2k5qA4 LEU 65 HG 0.21 -0.05 -0.23 -0.04 1.64 1.54 2k5qA4 LEU 65 HD13 0.07 -0.01 -0.20 -0.04 0.93 0.75 2k5qA4 LEU 65 HD23 0.16 0.03 -0.39 -0.04 0.89 0.64 2k5qA4 ARG 66 H 0.07 0.66 0.29 -0.55 8.46 8.92 2k5qA4 ARG 66 HA -0.13 0.26 0.84 -0.75 4.34 4.55 2k5qA4 ARG 66 HB2 -0.03 -0.04 0.16 -0.04 1.90 1.95 2k5qA4 ARG 66 HB3 -0.21 -0.01 -0.06 -0.04 1.80 1.48 2k5qA4 ARG 66 HG2 -0.09 0.01 -0.11 -0.04 1.67 1.43 2k5qA4 ARG 66 HG3 0.06 -0.02 -0.05 -0.04 1.67 1.62 2k5qA4 ARG 66 HD2 0.14 0.03 -0.08 -0.04 3.22 3.27 2k5qA4 ARG 66 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.13 2k5qA4 VAL 67 H -0.06 0.66 0.32 -0.55 8.24 8.61 2k5qA4 VAL 67 HA -0.00 0.20 1.08 -0.75 4.13 4.65 2k5qA4 VAL 67 HB -0.06 0.01 -0.09 -0.04 2.12 1.94 2k5qA4 VAL 67 HG13 -0.17 0.02 -0.24 -0.04 0.97 0.53 2k5qA4 VAL 67 HG23 0.03 0.03 0.05 -0.04 0.95 1.02 2k5qA4 TYR 68 H 0.13 0.74 0.32 -0.55 8.29 8.93 2k5qA4 TYR 68 HA 0.01 0.16 0.43 -0.75 4.56 4.41 2k5qA4 TYR 68 HB2 -0.03 0.07 0.10 -0.04 3.06 3.15 2k5qA4 TYR 68 HB3 -0.02 -0.38 0.34 -0.04 2.98 2.88 2k5qA4 TYR 68 HD2 -0.02 -0.09 -0.12 -0.04 7.15 6.87 2k5qA4 TYR 68 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 2k5qA4 HIS 69 H 0.01 0.57 0.36 -0.55 8.41 8.80 2k5qA4 HIS 69 HA -0.05 0.01 0.63 -0.75 4.63 4.46 2k5qA4 HIS 69 HB2 -0.23 0.01 0.02 -0.04 3.26 3.03 2k5qA4 HIS 69 HB3 0.09 -0.05 0.10 -0.04 3.20 3.30 2k5qA4 HIS 69 HD2 -0.31 -0.01 -0.06 -0.04 6.97 6.56 2k5qA4 HIS 69 HE1 0.03 0.01 -0.12 -0.04 7.75 7.63 2k5qA4 SER 70 H -0.07 0.19 0.26 -0.55 8.46 8.30 2k5qA4 SER 70 HA -0.04 0.18 0.92 -0.75 4.49 4.81 2k5qA4 SER 70 HB2 0.26 0.06 0.05 -0.04 3.95 4.29 2k5qA4 SER 70 HB3 0.04 0.05 0.09 -0.04 3.93 4.08 2k5qA4 ASP 71 H -0.03 0.20 0.16 -0.55 8.40 8.19 2k5qA4 ASP 71 HA -0.10 0.10 0.32 -0.75 4.63 4.19 2k5qA4 ASP 71 HB2 -0.00 0.01 0.09 -0.04 2.71 2.77 2k5qA4 ASP 71 HB3 0.00 0.06 0.10 -0.04 2.70 2.82 2k5qA4 LYS 72 H -0.04 -0.03 -0.48 -0.55 8.42 7.32 2k5qA4 LYS 72 HA -0.01 0.10 0.51 -0.75 4.32 4.16 2k5qA4 LYS 72 HB2 -0.00 0.06 0.07 -0.04 1.87 1.96 2k5qA4 LYS 72 HB3 -0.00 -0.04 0.05 -0.04 1.79 1.76 2k5qA4 LYS 72 HG2 -0.00 -0.21 -0.05 -0.04 1.46 1.15 2k5qA4 LYS 72 HG3 -0.01 0.26 -0.20 -0.04 1.46 1.46 2k5qA4 LYS 72 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.56 2k5qA4 LYS 72 HD3 0.00 0.08 -0.06 -0.04 1.68 1.66 2k5qA4 LYS 72 HE2 0.01 -0.08 -0.00 -0.04 2.99 2.88 2k5qA4 LYS 72 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.97 2k5qA4 LYS 73 H -0.12 0.33 -0.38 -0.55 8.42 7.70 2k5qA4 LYS 73 HA -0.11 -0.01 0.33 -0.75 4.32 3.77 2k5qA4 LYS 73 HB2 -0.01 0.31 0.16 -0.04 1.87 2.28 2k5qA4 LYS 73 HB3 -0.01 -0.14 0.20 -0.04 1.79 1.79 2k5qA4 LYS 73 HG2 -0.03 -0.05 0.01 -0.04 1.46 1.35 2k5qA4 LYS 73 HG3 -0.03 0.11 -0.29 -0.04 1.46 1.21 2k5qA4 LYS 73 HD2 0.00 0.05 -0.04 -0.04 1.69 1.66 2k5qA4 LYS 73 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 2k5qA4 LYS 73 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 2k5qA4 LYS 73 HE3 0.01 0.05 -0.01 -0.04 2.99 2.99 2k5qA4 GLY 74 H -0.00 0.13 0.15 -0.55 8.43 8.16 2k5qA4 GLY 74 HA2 0.04 0.03 0.38 -0.51 4.01 3.95 2k5qA4 GLY 74 HA3 0.03 0.15 0.37 -0.51 4.01 4.06 2k5qA4 VAL 75 H -0.01 -0.10 -0.67 -0.55 8.24 6.91 2k5qA4 VAL 75 HA 0.03 0.02 0.35 -0.75 4.13 3.78 2k5qA4 VAL 75 HB 0.06 0.26 0.01 -0.04 2.12 2.41 2k5qA4 VAL 75 HG13 0.00 -0.03 -0.24 -0.04 0.97 0.66 2k5qA4 VAL 75 HG23 0.02 -0.04 -0.25 -0.04 0.95 0.64 2k5qA4 SER 76 H 0.13 0.40 0.26 -0.55 8.46 8.71 2k5qA4 SER 76 HA 0.01 0.18 0.56 -0.75 4.49 4.49 2k5qA4 SER 76 HB2 0.07 -0.07 0.09 -0.04 3.95 4.00 2k5qA4 SER 76 HB3 0.04 -0.04 0.12 -0.04 3.93 4.02 2k5qA4 ALA 77 H 0.08 0.12 0.16 -0.55 8.40 8.22 2k5qA4 ALA 77 HA -0.05 0.19 0.58 -0.75 4.34 4.31 2k5qA4 ALA 77 HB3 -0.21 0.02 -0.06 -0.04 1.41 1.12 2k5qA4 TRP 78 H -0.43 0.25 0.10 -0.55 7.97 7.34 2k5qA4 TRP 78 HA -0.17 0.23 1.00 -0.75 4.62 4.92 2k5qA4 TRP 78 HB2 -0.44 0.02 -0.12 -0.04 3.23 2.65 2k5qA4 TRP 78 HB3 -0.58 0.02 -0.18 -0.04 3.23 2.45 2k5qA4 TRP 78 HD1 -0.15 0.04 -0.13 -0.04 7.22 6.93 2k5qA4 TRP 78 HE1 0.02 0.05 0.00 -0.04 10.20 10.23 2k5qA4 TRP 78 HE3 -0.11 0.01 -0.31 -0.04 7.59 7.13 2k5qA4 TRP 78 HZ2 0.04 -0.04 0.05 -0.04 7.44 7.45 2k5qA4 TRP 78 HZ3 -0.04 -0.02 -0.04 -0.04 7.13 6.99 2k5qA4 TRP 78 HH2 0.00 -0.00 -0.00 -0.04 7.19 7.15 2k5qA4 GLU 79 H 0.03 0.72 0.26 -0.55 8.60 9.06 2k5qA4 GLU 79 HA -0.17 0.15 0.92 -0.75 4.29 4.44 2k5qA4 GLU 79 HB2 -0.01 -0.05 0.10 -0.04 2.09 2.09 2k5qA4 GLU 79 HB3 -0.05 0.05 0.00 -0.04 1.99 1.95 2k5qA4 GLU 79 HG2 -0.06 -0.07 -0.16 -0.04 2.34 2.01 2k5qA4 GLU 79 HG3 -0.03 0.01 -0.07 -0.04 2.34 2.22 2k5qA4 GLU 80 H 0.00 0.18 0.16 -0.55 8.60 8.39 2k5qA4 GLU 80 HA 0.15 0.07 0.63 -0.75 4.29 4.39 2k5qA4 GLU 80 HB2 0.31 -0.01 0.05 -0.04 2.09 2.40 2k5qA4 GLU 80 HB3 0.11 -0.00 0.16 -0.04 1.99 2.21 2k5qA4 GLU 80 HG2 0.10 0.08 -0.15 -0.04 2.34 2.33 2k5qA4 GLU 80 HG3 0.13 0.03 -0.01 -0.04 2.34 2.45 2k5qA4 VAL 81 H 0.13 0.50 0.36 -0.55 8.24 8.68 2k5qA4 VAL 81 HA 0.07 0.17 0.86 -0.75 4.13 4.48 2k5qA4 VAL 81 HB 0.08 -0.08 0.10 -0.04 2.12 2.18 2k5qA4 VAL 81 HG13 0.06 0.02 -0.29 -0.04 0.97 0.72 2k5qA4 VAL 81 HG23 0.16 -0.02 -0.28 -0.04 0.95 0.77 2k5qA4 LYS 82 H 0.08 0.15 0.16 -0.55 8.42 8.25 2k5qA4 LYS 82 HA 0.16 0.19 0.96 -0.75 4.32 4.88 2k5qA4 LYS 82 HB2 0.05 -0.01 0.08 -0.04 1.87 1.94 2k5qA4 LYS 82 HB3 0.08 -0.04 0.17 -0.04 1.79 1.95 2k5qA4 LYS 82 HG2 0.07 0.09 -0.02 -0.04 1.46 1.55 2k5qA4 LYS 82 HG3 0.06 -0.02 -0.17 -0.04 1.46 1.29 2k5qA4 LYS 82 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 2k5qA4 LYS 82 HD3 0.04 0.05 -0.02 -0.04 1.68 1.71 2k5qA4 LYS 82 HE2 0.03 -0.08 -0.00 -0.04 2.99 2.90 2k5qA4 LYS 82 HE3 0.03 0.05 -0.01 -0.04 2.99 3.02 2k5qA4 LYS 83 H 0.16 0.23 0.17 -0.55 8.42 8.42 2k5qA4 LYS 83 HA -0.20 0.13 0.33 -0.75 4.32 3.83 2k5qA4 LYS 83 HB2 -0.04 0.08 0.04 -0.04 1.87 1.90 2k5qA4 LYS 83 HB3 0.28 0.03 0.05 -0.04 1.79 2.11 2k5qA4 LYS 83 HG2 0.15 0.08 0.01 -0.04 1.46 1.66 2k5qA4 LYS 83 HG3 0.12 -0.11 0.13 -0.04 1.46 1.55 2k5qA4 LYS 83 HD2 0.02 -0.01 -0.31 -0.04 1.69 1.35 2k5qA4 LYS 83 HD3 0.03 0.06 -0.15 -0.04 1.68 1.57 2k5qA4 LYS 83 HE2 0.03 0.03 -0.04 -0.04 2.99 2.96 2k5qA4 LYS 83 HE3 0.05 0.04 -0.02 -0.04 2.99 3.03 2k5qA4 ASP 84 H 0.03 0.02 -0.24 -0.55 8.40 7.66 2k5qA4 ASP 84 HA -0.01 0.15 0.46 -0.75 4.63 4.47 2k5qA4 ASP 84 HB2 0.01 -0.02 -0.03 -0.04 2.71 2.64 2k5qA4 ASP 84 HB3 0.00 0.06 0.06 -0.04 2.70 2.78 2k5qA4 GLU 85 H -0.00 0.22 -0.50 -0.55 8.60 7.77 2k5qA4 GLU 85 HA -0.01 0.16 0.54 -0.75 4.29 4.22 2k5qA4 GLU 85 HB2 0.03 0.07 0.06 -0.04 2.09 2.21 2k5qA4 GLU 85 HB3 0.03 0.01 0.12 -0.04 1.99 2.10 2k5qA4 GLU 85 HG2 0.02 0.08 -0.08 -0.04 2.34 2.31 2k5qA4 GLU 85 HG3 0.02 -0.14 -0.07 -0.04 2.34 2.11 2k5qA4 LEU 86 H -0.08 0.23 -0.51 -0.55 8.37 7.46 2k5qA4 LEU 86 HA -0.16 0.15 0.77 -0.75 4.35 4.36 2k5qA4 LEU 86 HB2 -0.26 0.10 0.01 -0.04 1.64 1.45 2k5qA4 LEU 86 HB3 -0.32 -0.01 0.04 -0.04 1.64 1.30 2k5qA4 LEU 86 HG -0.19 0.02 -0.07 -0.04 1.64 1.36 2k5qA4 LEU 86 HD13 -0.76 -0.01 -0.12 -0.04 0.93 -0.01 2k5qA4 LEU 86 HD23 0.07 0.00 -0.23 -0.04 0.89 0.69 2k5qA4 PRO 87 HA -0.09 0.07 0.42 -0.51 4.44 4.33 2k5qA4 PRO 87 HB2 -0.13 -0.12 -0.07 -0.04 2.28 1.91 2k5qA4 PRO 87 HB3 -0.14 0.08 0.10 -0.04 2.02 2.02 2k5qA4 PRO 87 HG2 -0.31 -0.04 0.11 -0.04 2.03 1.75 2k5qA4 PRO 87 HG3 -0.30 0.12 0.11 -0.04 2.03 1.92 2k5qA4 PRO 87 HD2 -0.48 0.08 0.23 -0.04 3.68 3.48 2k5qA4 PRO 87 HD3 -0.25 0.20 0.17 -0.04 3.65 3.72 2k5qA4 ALA 88 H -0.04 0.17 0.14 -0.55 8.40 8.12 2k5qA4 ALA 88 HA -0.05 0.15 0.28 -0.75 4.34 3.97 2k5qA4 ALA 88 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 2k5qA4 LYS 89 H -0.05 0.07 -0.43 -0.55 8.42 7.47 2k5qA4 LYS 89 HA -0.02 0.06 0.30 -0.75 4.32 3.90 2k5qA4 LYS 89 HB2 -0.07 0.04 -0.21 -0.04 1.87 1.59 2k5qA4 LYS 89 HB3 -0.04 0.02 -0.30 -0.04 1.79 1.43 2k5qA4 LYS 89 HG2 -0.03 -0.07 -0.21 -0.04 1.46 1.11 2k5qA4 LYS 89 HG3 -0.04 -0.07 -0.25 -0.04 1.46 1.05 2k5qA4 LYS 89 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 2k5qA4 LYS 89 HD3 -0.00 -0.06 -0.08 -0.04 1.68 1.49 2k5qA4 LYS 89 HE2 -0.03 0.30 0.10 -0.04 2.99 3.32 2k5qA4 LYS 89 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2k5qA4 VAL 90 H -0.10 0.38 -0.34 -0.55 8.24 7.62 2k5qA4 VAL 90 HA -0.03 -0.02 0.48 -0.75 4.13 3.80 2k5qA4 VAL 90 HB -0.20 0.13 0.03 -0.04 2.12 2.04 2k5qA4 VAL 90 HG13 -0.13 -0.00 -0.07 -0.04 0.97 0.73 2k5qA4 VAL 90 HG23 -0.23 -0.02 0.05 -0.04 0.95 0.70 2k5qA4 LYS 91 H -0.08 0.22 -0.22 -0.55 8.42 7.80 2k5qA4 LYS 91 HA -0.02 0.09 0.43 -0.75 4.32 4.06 2k5qA4 LYS 91 HB2 -0.08 -0.01 0.01 -0.04 1.87 1.75 2k5qA4 LYS 91 HB3 -0.04 0.04 0.05 -0.04 1.79 1.81 2k5qA4 LYS 91 HG2 -0.00 0.03 -0.11 -0.04 1.46 1.34 2k5qA4 LYS 91 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 2k5qA4 LYS 91 HD2 -0.02 -0.00 -0.06 -0.04 1.69 1.57 2k5qA4 LYS 91 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.57 2k5qA4 LYS 91 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2k5qA4 LYS 91 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 2k5qA4 GLU 92 H -0.02 0.27 -0.23 -0.55 8.60 8.07 2k5qA4 GLU 92 HA 0.00 0.13 0.61 -0.75 4.29 4.27 2k5qA4 GLU 92 HB2 -0.01 -0.03 -0.01 -0.04 2.09 2.00 2k5qA4 GLU 92 HB3 -0.00 -0.09 0.05 -0.04 1.99 1.90 2k5qA4 GLU 92 HG2 0.00 0.04 -0.27 -0.04 2.34 2.08 2k5qA4 GLU 92 HG3 0.00 -0.01 -0.02 -0.04 2.34 2.27 2k5qA4 LYS 93 H -0.01 0.33 0.11 -0.55 8.42 8.30 2k5qA4 LYS 93 HA 0.00 0.17 0.72 -0.75 4.32 4.46 2k5qA4 LYS 93 HB2 -0.00 -0.07 -0.02 -0.04 1.87 1.74 2k5qA4 LYS 93 HB3 -0.01 -0.05 0.08 -0.04 1.79 1.78 2k5qA4 LYS 93 HG2 -0.01 -0.09 -0.04 -0.04 1.46 1.27 2k5qA4 LYS 93 HG3 -0.00 0.16 -0.16 -0.04 1.46 1.42 2k5qA4 LYS 93 HD2 -0.00 0.08 0.12 -0.04 1.69 1.85 2k5qA4 LYS 93 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 2k5qA4 LYS 93 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.89 2k5qA4 LYS 93 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 2k5qA4 LEU 94 H 0.00 0.53 0.22 -0.55 8.37 8.58 2k5qA4 LEU 94 HA 0.05 -0.05 0.44 -0.75 4.35 4.04 2k5qA4 LEU 94 HB2 0.06 0.07 -0.17 -0.04 1.64 1.56 2k5qA4 LEU 94 HB3 0.02 0.21 0.36 -0.04 1.64 2.18 2k5qA4 LEU 94 HG 0.22 -0.04 0.07 -0.04 1.64 1.84 2k5qA4 LEU 94 HD13 0.11 -0.00 -0.01 -0.04 0.93 0.99 2k5qA4 LEU 94 HD23 -0.10 -0.01 -0.19 -0.04 0.89 0.55 2k5qA4 GLY 95 H 0.07 0.15 0.03 -0.55 8.43 8.14 2k5qA4 GLY 95 HA2 0.05 -0.05 0.30 -0.51 4.01 3.80 2k5qA4 GLY 95 HA3 0.00 0.26 0.75 -0.51 4.01 4.50 2k5qA4 VAL 96 H -0.00 0.21 -0.48 -0.55 8.24 7.41 2k5qA4 VAL 96 HA -0.01 0.17 0.63 -0.75 4.13 4.16 2k5qA4 VAL 96 HB -0.02 -0.10 0.06 -0.04 2.12 2.02 2k5qA4 VAL 96 HG13 -0.01 0.04 -0.06 -0.04 0.97 0.90 2k5qA4 VAL 96 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.77 2k5qA4 LYS 97 H -0.03 0.07 0.14 -0.55 8.42 8.05 2k5qA4 LYS 97 HA -0.09 0.14 0.76 -0.75 4.32 4.38 2k5qA4 LYS 97 HB2 -0.07 -0.00 0.08 -0.04 1.87 1.83 2k5qA4 LYS 97 HB3 -0.06 0.05 -0.29 -0.04 1.79 1.46 2k5qA4 LYS 97 HG2 -0.03 -0.03 -0.02 -0.04 1.46 1.35 2k5qA4 LYS 97 HG3 -0.03 0.01 -0.13 -0.04 1.46 1.26 2k5qA4 LYS 97 HD2 -0.04 -0.11 -0.14 -0.04 1.69 1.36 2k5qA4 LYS 97 HD3 -0.03 0.18 0.02 -0.04 1.68 1.82 2k5qA4 LYS 97 HE2 -0.03 -0.04 0.02 -0.04 2.99 2.90 2k5qA4 LYS 97 HE3 -0.03 -0.01 0.07 -0.04 2.99 2.98 2k5qA4 LEU 98 H -0.04 0.01 0.12 -0.55 8.37 7.92 2k5qA4 LEU 98 HA -0.05 0.14 0.76 -0.75 4.35 4.44 2k5qA4 LEU 98 HB2 -0.01 -0.00 0.02 -0.04 1.64 1.61 2k5qA4 LEU 98 HB3 -0.02 0.04 0.09 -0.04 1.64 1.71 2k5qA4 LEU 98 HG 0.07 0.07 -0.26 -0.04 1.64 1.48 2k5qA4 LEU 98 HD13 0.10 -0.02 0.00 -0.04 0.93 0.98 2k5qA4 LEU 98 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 2k5qA4 GLU 99 H -0.13 0.11 0.11 -0.55 8.60 8.15 2k5qA4 GLU 99 HA -0.17 0.21 0.83 -0.75 4.29 4.40 2k5qA4 GLU 99 HB2 -0.18 -0.08 0.21 -0.04 2.09 2.01 2k5qA4 GLU 99 HB3 -0.12 0.05 0.03 -0.04 1.99 1.91 2k5qA4 GLU 99 HG2 -0.09 0.04 -0.14 -0.04 2.34 2.11 2k5qA4 GLU 99 HG3 -0.05 0.04 0.03 -0.04 2.34 2.32 2k5qA4 HIS 100 H -0.33 0.06 0.10 -0.55 8.41 7.69 2k5qA4 HIS 100 HA -0.16 0.01 0.31 -0.75 4.63 4.04 2k5qA4 HIS 100 HB2 -0.15 0.15 -0.07 -0.04 3.26 3.14 2k5qA4 HIS 100 HB3 -0.13 -0.02 0.07 -0.04 3.20 3.08 2k5qA4 HIS 100 HD2 -0.30 -0.00 -0.03 -0.04 6.97 6.59 2k5qA4 HIS 100 HE1 -0.05 0.03 -0.01 -0.04 7.75 7.67 2k5qA4 HIS 101 H -0.03 0.13 -0.04 -0.55 8.41 7.92 2k5qA4 HIS 101 HA -0.08 0.18 0.87 -0.75 4.63 4.84 2k5qA4 HIS 101 HB2 0.02 -0.03 0.11 -0.04 3.26 3.32 2k5qA4 HIS 101 HB3 0.05 0.04 -0.00 -0.04 3.20 3.24 2k5qA4 HIS 101 HD2 -0.06 0.01 0.00 -0.04 6.97 6.88 2k5qA4 HIS 101 HE1 -0.02 -0.06 -0.06 -0.04 7.75 7.56 2k5qA4 HIS 102 H -0.17 0.18 -0.01 -0.55 8.41 7.87 2k5qA4 HIS 102 HA -0.02 0.01 0.32 -0.75 4.63 4.19 2k5qA4 HIS 102 HB2 -0.10 0.22 0.15 -0.04 3.26 3.49 2k5qA4 HIS 102 HB3 -0.14 -0.01 0.05 -0.04 3.20 3.06 2k5qA4 HIS 102 HD2 0.01 0.01 -0.00 -0.04 6.97 6.94 2k5qA4 HIS 102 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 2k5qA4 HIS 103 H 0.08 0.10 -0.02 -0.55 8.41 8.02 2k5qA4 HIS 103 HA -0.02 0.09 0.55 -0.75 4.63 4.49 2k5qA4 HIS 103 HB2 -0.01 -0.01 0.05 -0.04 3.26 3.24 2k5qA4 HIS 103 HB3 -0.02 -0.01 0.10 -0.04 3.20 3.23 2k5qA4 HIS 103 HD2 0.07 0.08 -0.25 -0.04 6.97 6.82 2k5qA4 HIS 103 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 2k5qA4 HIS 104 H 0.09 0.18 0.14 -0.55 8.41 8.28 2k5qA4 HIS 104 HA 0.15 0.00 0.19 -0.75 4.63 4.21 2k5qA4 HIS 104 HB2 0.12 -0.01 0.21 -0.04 3.26 3.54 2k5qA4 HIS 104 HB3 0.10 0.02 0.05 -0.04 3.20 3.33 2k5qA4 HIS 104 HD2 0.05 -0.03 -0.01 -0.04 6.97 6.93 2k5qA4 HIS 104 HE1 0.05 -0.03 0.08 -0.04 7.75 7.81 2k5qA4 HIS 105 H 0.18 0.24 0.24 -0.55 8.41 8.53 2k5qA4 HIS 105 HA 0.02 0.04 0.21 -0.75 4.63 4.14 2k5qA4 HIS 105 HB2 0.06 -0.02 -0.07 -0.04 3.26 3.20 2k5qA4 HIS 105 HB3 0.07 0.10 -0.25 -0.04 3.20 3.08 2k5qA4 HIS 105 HD2 0.01 -0.00 0.03 -0.04 6.97 6.96 2k5qA4 HIS 105 HE1 0.01 -0.00 0.00 -0.04 7.75 7.72