============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 9 1.000 78.046 1.484 -3.389 -99.200 -91.000 TYR 17 0.840 86.630 0.397 -10.645 -99.200 -91.000 HIS 25 0.900 95.610 -0.046 -6.704 -99.200 -91.000 PHE 31 1.000 88.801 -0.322 1.100 -99.200 -91.000 TYR 32 0.840 83.638 4.034 6.855 -99.200 -91.000 TRP 35 1.040 85.344 -2.750 5.675 -99.200 -91.000 TRP6 35 1.020 85.139 -1.670 7.762 -99.200 -91.000 TYR 37 0.840 75.947 -1.227 -0.515 -99.200 -91.000 TYR 46 0.840 100.015 -3.993 -0.087 -99.200 -91.000 TYR 58 0.840 110.961 23.626 -2.212 -99.200 -91.000 TYR 65 0.840 125.792 14.893 -5.319 -99.200 -91.000 TYR 77 0.840 95.280 -7.203 0.063 -99.200 -91.000 PHE 78 1.000 86.876 -5.114 -0.391 -99.200 -91.000 TYR 90 0.840 96.208 0.599 8.467 -99.200 -91.000 PHE 93 1.000 89.397 2.154 5.803 -99.200 -91.000 HIS 106 0.900 86.414 7.442 28.019 -99.200 -91.000 HIS 107 0.900 87.608 -2.096 25.437 -99.200 -91.000 HIS 108 0.900 84.334 -0.848 33.033 -99.200 -91.000 HIS 109 0.900 81.055 4.567 31.545 -99.200 -91.000 HIS 110 0.900 77.312 2.856 26.156 -99.200 -91.000 HIS 111 0.900 82.342 9.973 24.965 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4nA17 MET 1 HA 0.01 -0.09 0.24 -0.75 4.52 3.92 2k4nA17 MET 1 HB2 0.02 -0.08 0.06 -0.04 2.15 2.11 2k4nA17 MET 1 HB3 -0.01 0.07 0.06 -0.04 2.03 2.11 2k4nA17 MET 1 HG2 -0.02 0.04 0.01 -0.04 2.63 2.62 2k4nA17 MET 1 HG3 0.04 -0.07 -0.28 -0.04 2.56 2.21 2k4nA17 MET 1 HE3 -0.01 -0.00 -0.10 -0.04 2.10 1.96 2k4nA17 ASN 2 H 0.03 0.09 0.14 -0.55 8.53 8.24 2k4nA17 ASN 2 HA 0.04 0.14 0.93 -0.75 4.76 5.13 2k4nA17 ASN 2 HB2 0.03 -0.02 0.13 -0.04 2.88 2.98 2k4nA17 ASN 2 HB3 0.03 -0.10 0.22 -0.04 2.79 2.89 2k4nA17 ASN 2 HD21 0.02 -0.02 0.04 -0.04 7.03 7.02 2k4nA17 ASN 2 HD22 0.02 0.10 0.00 -0.04 7.74 7.81 2k4nA17 SER 3 H 0.04 0.15 0.20 -0.55 8.46 8.29 2k4nA17 SER 3 HA 0.05 0.16 0.34 -0.75 4.49 4.28 2k4nA17 SER 3 HB2 0.02 0.05 0.04 -0.04 3.95 4.02 2k4nA17 SER 3 HB3 0.01 0.08 0.05 -0.04 3.93 4.02 2k4nA17 GLU 4 H 0.04 0.04 -0.35 -0.55 8.60 7.78 2k4nA17 GLU 4 HA 0.05 0.12 0.38 -0.75 4.29 4.08 2k4nA17 GLU 4 HB2 0.03 0.01 0.07 -0.04 2.09 2.17 2k4nA17 GLU 4 HB3 0.03 -0.01 0.02 -0.04 1.99 2.00 2k4nA17 GLU 4 HG2 0.04 0.03 -0.14 -0.04 2.34 2.23 2k4nA17 GLU 4 HG3 0.04 0.02 0.04 -0.04 2.34 2.40 2k4nA17 VAL 5 H 0.04 0.25 -0.27 -0.55 8.24 7.72 2k4nA17 VAL 5 HA 0.06 0.09 0.41 -0.75 4.13 3.94 2k4nA17 VAL 5 HB 0.05 0.14 0.06 -0.04 2.12 2.33 2k4nA17 VAL 5 HG13 0.07 0.02 -0.03 -0.04 0.97 0.99 2k4nA17 VAL 5 HG23 0.03 -0.02 0.07 -0.04 0.95 0.99 2k4nA17 ILE 6 H 0.06 0.19 -0.31 -0.55 8.25 7.64 2k4nA17 ILE 6 HA 0.07 0.10 0.42 -0.75 4.18 4.01 2k4nA17 ILE 6 HB 0.00 0.15 0.10 -0.04 1.89 2.11 2k4nA17 ILE 6 HG12 0.12 0.06 -0.05 -0.04 1.49 1.58 2k4nA17 ILE 6 HG13 0.08 0.03 0.00 -0.04 1.21 1.29 2k4nA17 ILE 6 HG23 0.00 -0.00 -0.09 -0.04 0.93 0.80 2k4nA17 ILE 6 HD13 0.16 -0.01 -0.05 -0.04 0.88 0.93 2k4nA17 LYS 7 H 0.04 0.41 -0.21 -0.55 8.42 8.11 2k4nA17 LYS 7 HA 0.07 0.01 0.39 -0.75 4.32 4.03 2k4nA17 LYS 7 HB2 0.07 0.20 0.17 -0.04 1.87 2.26 2k4nA17 LYS 7 HB3 0.11 -0.01 0.01 -0.04 1.79 1.86 2k4nA17 LYS 7 HG2 0.20 -0.01 0.00 -0.04 1.46 1.61 2k4nA17 LYS 7 HG3 0.05 0.09 0.03 -0.04 1.46 1.59 2k4nA17 LYS 7 HD2 0.07 -0.08 -0.06 -0.04 1.69 1.58 2k4nA17 LYS 7 HD3 0.10 0.03 -0.02 -0.04 1.68 1.75 2k4nA17 LYS 7 HE2 0.09 -0.03 -0.09 -0.04 2.99 2.92 2k4nA17 LYS 7 HE3 0.08 -0.02 -0.06 -0.04 2.99 2.95 2k4nA17 GLU 8 H 0.07 0.35 -0.31 -0.55 8.60 8.17 2k4nA17 GLU 8 HA 0.05 0.03 0.39 -0.75 4.29 4.01 2k4nA17 GLU 8 HB2 0.09 0.22 0.20 -0.04 2.09 2.56 2k4nA17 GLU 8 HB3 0.07 -0.01 0.02 -0.04 1.99 2.03 2k4nA17 GLU 8 HG2 0.06 0.25 0.10 -0.04 2.34 2.71 2k4nA17 GLU 8 HG3 0.06 -0.05 0.02 -0.04 2.34 2.32 2k4nA17 PHE 9 H 0.17 0.43 -0.17 -0.55 8.34 8.22 2k4nA17 PHE 9 HA -0.08 0.06 0.41 -0.75 4.62 4.26 2k4nA17 PHE 9 HB2 -0.15 0.03 0.11 -0.04 3.15 3.09 2k4nA17 PHE 9 HB3 -0.11 0.08 0.15 -0.04 3.06 3.14 2k4nA17 PHE 9 HD2 -0.32 -0.02 -0.08 -0.04 7.28 6.82 2k4nA17 PHE 9 HE2 -0.32 -0.01 -0.08 -0.04 7.38 6.92 2k4nA17 PHE 9 HZ -0.20 0.02 -0.05 -0.04 7.32 7.05 2k4nA17 LEU 10 H 0.12 0.54 -0.12 -0.55 8.37 8.37 2k4nA17 LEU 10 HA -0.04 0.01 0.37 -0.75 4.35 3.93 2k4nA17 LEU 10 HB2 0.11 0.04 0.15 -0.04 1.64 1.89 2k4nA17 LEU 10 HB3 0.17 0.06 0.04 -0.04 1.64 1.87 2k4nA17 LEU 10 HG 0.09 0.28 0.04 -0.04 1.64 2.01 2k4nA17 LEU 10 HD13 -0.38 -0.04 -0.15 -0.04 0.93 0.32 2k4nA17 LEU 10 HD23 0.14 -0.02 -0.09 -0.04 0.89 0.87 2k4nA17 GLU 11 H 0.05 0.74 -0.06 -0.55 8.60 8.78 2k4nA17 GLU 11 HA 0.03 0.03 0.42 -0.75 4.29 4.02 2k4nA17 GLU 11 HB2 0.07 -0.02 0.11 -0.04 2.09 2.22 2k4nA17 GLU 11 HB3 0.03 0.07 0.10 -0.04 1.99 2.15 2k4nA17 GLU 11 HG2 0.01 0.03 -0.09 -0.04 2.34 2.24 2k4nA17 GLU 11 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 2k4nA17 ASP 12 H -0.06 0.39 -0.33 -0.55 8.40 7.84 2k4nA17 ASP 12 HA -0.05 0.01 0.42 -0.75 4.63 4.25 2k4nA17 ASP 12 HB2 -0.05 0.07 0.16 -0.04 2.71 2.84 2k4nA17 ASP 12 HB3 -0.23 0.12 0.20 -0.04 2.70 2.76 2k4nA17 ILE 13 H -0.26 0.44 -0.12 -0.55 8.25 7.76 2k4nA17 ILE 13 HA -0.14 0.09 0.51 -0.75 4.18 3.88 2k4nA17 ILE 13 HB -0.16 -0.05 0.07 -0.04 1.89 1.71 2k4nA17 ILE 13 HG12 -0.36 0.24 0.19 -0.04 1.49 1.52 2k4nA17 ILE 13 HG13 -0.12 -0.05 -0.20 -0.04 1.21 0.81 2k4nA17 ILE 13 HG23 -0.55 0.02 0.02 -0.04 0.93 0.37 2k4nA17 ILE 13 HD13 -0.20 -0.04 -0.06 -0.04 0.88 0.53 2k4nA17 GLY 14 H -0.07 0.17 -0.59 -0.55 8.43 7.39 2k4nA17 GLY 14 HA2 -0.01 0.05 0.25 -0.51 4.01 3.78 2k4nA17 GLY 14 HA3 -0.02 0.07 0.53 -0.51 4.01 4.07 2k4nA17 GLU 15 H 0.00 0.73 0.11 -0.55 8.60 8.90 2k4nA17 GLU 15 HA 0.05 0.10 0.72 -0.75 4.29 4.41 2k4nA17 GLU 15 HB2 0.04 0.03 -0.03 -0.04 2.09 2.09 2k4nA17 GLU 15 HB3 0.09 -0.03 0.14 -0.04 1.99 2.15 2k4nA17 GLU 15 HG2 0.13 -0.07 -0.08 -0.04 2.34 2.28 2k4nA17 GLU 15 HG3 0.21 -0.05 -0.37 -0.04 2.34 2.09 2k4nA17 ASP 16 H 0.05 0.21 0.11 -0.55 8.40 8.23 2k4nA17 ASP 16 HA -0.03 0.12 0.83 -0.75 4.63 4.79 2k4nA17 ASP 16 HB2 -0.02 0.05 0.01 -0.04 2.71 2.71 2k4nA17 ASP 16 HB3 0.00 -0.02 0.19 -0.04 2.70 2.83 2k4nA17 TYR 17 H -0.20 0.19 0.09 -0.55 8.29 7.81 2k4nA17 TYR 17 HA 0.06 0.14 0.67 -0.75 4.56 4.67 2k4nA17 TYR 17 HB2 0.08 0.14 -0.07 -0.04 3.06 3.17 2k4nA17 TYR 17 HB3 0.08 -0.05 -0.10 -0.04 2.98 2.86 2k4nA17 TYR 17 HD2 0.05 0.09 -0.27 -0.04 7.15 6.98 2k4nA17 TYR 17 HE2 0.03 0.01 -0.05 -0.04 6.85 6.81 2k4nA17 ILE 18 H 0.24 0.48 0.21 -0.55 8.25 8.63 2k4nA17 ILE 18 HA 0.01 0.16 0.84 -0.75 4.18 4.44 2k4nA17 ILE 18 HB 0.13 -0.03 0.25 -0.04 1.89 2.19 2k4nA17 ILE 18 HG12 0.01 0.06 -0.04 -0.04 1.49 1.48 2k4nA17 ILE 18 HG13 0.07 -0.02 0.02 -0.04 1.21 1.24 2k4nA17 ILE 18 HG23 -0.02 0.00 -0.11 -0.04 0.93 0.76 2k4nA17 ILE 18 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.83 2k4nA17 GLU 19 H -0.02 0.26 0.13 -0.55 8.60 8.43 2k4nA17 GLU 19 HA 0.23 0.15 0.93 -0.75 4.29 4.84 2k4nA17 GLU 19 HB2 0.15 -0.03 0.03 -0.04 2.09 2.20 2k4nA17 GLU 19 HB3 0.00 -0.00 0.11 -0.04 1.99 2.06 2k4nA17 GLU 19 HG2 0.08 0.08 -0.14 -0.04 2.34 2.33 2k4nA17 GLU 19 HG3 0.19 -0.01 0.06 -0.04 2.34 2.54 2k4nA17 LEU 20 H 0.12 0.86 0.40 -0.55 8.37 9.21 2k4nA17 LEU 20 HA 0.04 0.19 0.74 -0.75 4.35 4.56 2k4nA17 LEU 20 HB2 0.08 0.04 -0.17 -0.04 1.64 1.55 2k4nA17 LEU 20 HB3 0.11 -0.00 -0.05 -0.04 1.64 1.66 2k4nA17 LEU 20 HG 0.02 -0.27 0.16 -0.04 1.64 1.51 2k4nA17 LEU 20 HD13 0.00 0.03 0.07 -0.04 0.93 0.99 2k4nA17 LEU 20 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 2k4nA17 GLU 21 H 0.02 0.17 0.12 -0.55 8.60 8.36 2k4nA17 GLU 21 HA 0.01 0.03 0.45 -0.75 4.29 4.03 2k4nA17 GLU 21 HB2 -0.00 0.01 0.21 -0.04 2.09 2.27 2k4nA17 GLU 21 HB3 -0.00 0.05 0.07 -0.04 1.99 2.07 2k4nA17 GLU 21 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 2k4nA17 GLU 21 HG3 0.00 -0.03 0.11 -0.04 2.34 2.39 2k4nA17 ASN 22 H 0.01 0.19 0.33 -0.55 8.53 8.51 2k4nA17 ASN 22 HA -0.01 -0.04 0.34 -0.75 4.76 4.30 2k4nA17 ASN 22 HB2 -0.03 0.25 -0.00 -0.04 2.88 3.05 2k4nA17 ASN 22 HB3 -0.05 0.07 0.33 -0.04 2.79 3.11 2k4nA17 ASN 22 HD21 -0.02 0.33 -0.04 -0.04 7.03 7.26 2k4nA17 ASN 22 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 2k4nA17 GLU 23 H 0.01 0.48 -0.45 -0.55 8.60 8.09 2k4nA17 GLU 23 HA -0.12 0.29 0.99 -0.75 4.29 4.70 2k4nA17 GLU 23 HB2 0.09 -0.12 -0.12 -0.04 2.09 1.90 2k4nA17 GLU 23 HB3 -0.12 0.01 -0.08 -0.04 1.99 1.76 2k4nA17 GLU 23 HG2 -0.15 0.09 -0.10 -0.04 2.34 2.13 2k4nA17 GLU 23 HG3 -0.04 0.11 -0.32 -0.04 2.34 2.05 2k4nA17 ILE 24 H -0.15 0.76 0.19 -0.55 8.25 8.50 2k4nA17 ILE 24 HA 0.13 0.18 0.93 -0.75 4.18 4.67 2k4nA17 ILE 24 HB -0.14 -0.05 0.06 -0.04 1.89 1.72 2k4nA17 ILE 24 HG12 0.08 0.07 -0.09 -0.04 1.49 1.50 2k4nA17 ILE 24 HG13 -0.02 -0.07 -0.42 -0.04 1.21 0.65 2k4nA17 ILE 24 HG23 -0.27 -0.00 -0.24 -0.04 0.93 0.37 2k4nA17 ILE 24 HD13 -0.12 -0.01 -0.12 -0.04 0.88 0.60 2k4nA17 HIS 25 H 0.27 0.74 0.16 -0.55 8.41 9.03 2k4nA17 HIS 25 HA 0.04 0.40 1.01 -0.75 4.63 5.32 2k4nA17 HIS 25 HB2 0.07 0.07 0.26 -0.04 3.26 3.62 2k4nA17 HIS 25 HB3 0.05 -0.03 0.04 -0.04 3.20 3.22 2k4nA17 HIS 25 HD2 0.02 0.06 -0.17 -0.04 6.97 6.84 2k4nA17 HIS 25 HE1 0.03 -0.01 -0.09 -0.04 7.75 7.63 2k4nA17 LEU 26 H 0.09 0.52 0.24 -0.55 8.37 8.67 2k4nA17 LEU 26 HA 0.18 0.11 0.85 -0.75 4.35 4.73 2k4nA17 LEU 26 HB2 0.30 0.05 -0.07 -0.04 1.64 1.88 2k4nA17 LEU 26 HB3 0.24 -0.00 -0.09 -0.04 1.64 1.74 2k4nA17 LEU 26 HG 0.01 -0.02 -0.35 -0.04 1.64 1.23 2k4nA17 LEU 26 HD13 0.09 0.01 -0.15 -0.04 0.93 0.83 2k4nA17 LEU 26 HD23 0.07 0.01 -0.11 -0.04 0.89 0.82 2k4nA17 LYS 27 H 0.15 0.16 0.13 -0.55 8.42 8.31 2k4nA17 LYS 27 HA 0.10 0.18 0.65 -0.75 4.32 4.49 2k4nA17 LYS 27 HB2 0.13 -0.09 0.16 -0.04 1.87 2.03 2k4nA17 LYS 27 HB3 0.10 -0.01 0.11 -0.04 1.79 1.95 2k4nA17 LYS 27 HG2 0.08 0.06 0.07 -0.04 1.46 1.63 2k4nA17 LYS 27 HG3 0.11 0.02 0.10 -0.04 1.46 1.64 2k4nA17 LYS 27 HD2 0.07 -0.00 0.04 -0.04 1.69 1.76 2k4nA17 LYS 27 HD3 0.07 0.09 0.04 -0.04 1.68 1.83 2k4nA17 LYS 27 HE2 0.10 0.04 0.03 -0.04 2.99 3.11 2k4nA17 LYS 27 HE3 0.10 -0.15 0.04 -0.04 2.99 2.94 2k4nA17 PRO 28 HA 0.17 0.09 0.30 -0.51 4.44 4.49 2k4nA17 PRO 28 HB2 0.13 0.09 -0.09 -0.04 2.28 2.37 2k4nA17 PRO 28 HB3 0.19 0.07 0.05 -0.04 2.02 2.29 2k4nA17 PRO 28 HG2 0.05 0.05 0.11 -0.04 2.03 2.19 2k4nA17 PRO 28 HG3 0.01 -0.11 0.23 -0.04 2.03 2.12 2k4nA17 PRO 28 HD2 0.07 0.12 0.24 -0.04 3.68 4.07 2k4nA17 PRO 28 HD3 0.06 0.23 0.36 -0.04 3.65 4.25 2k4nA17 GLU 29 H 0.15 0.07 -0.40 -0.55 8.60 7.87 2k4nA17 GLU 29 HA 0.16 0.14 0.39 -0.75 4.29 4.23 2k4nA17 GLU 29 HB2 0.12 -0.07 0.05 -0.04 2.09 2.14 2k4nA17 GLU 29 HB3 0.10 0.11 -0.00 -0.04 1.99 2.16 2k4nA17 GLU 29 HG2 0.06 0.08 0.01 -0.04 2.34 2.44 2k4nA17 GLU 29 HG3 0.09 -0.13 0.03 -0.04 2.34 2.29 2k4nA17 VAL 30 H 0.19 0.08 -0.13 -0.55 8.24 7.83 2k4nA17 VAL 30 HA 0.21 0.13 0.37 -0.75 4.13 4.08 2k4nA17 VAL 30 HB 0.19 -0.01 0.05 -0.04 2.12 2.31 2k4nA17 VAL 30 HG13 0.19 0.02 -0.13 -0.04 0.97 1.00 2k4nA17 VAL 30 HG23 0.13 0.00 0.01 -0.04 0.95 1.05 2k4nA17 PHE 31 H 0.36 0.62 -0.24 -0.55 8.34 8.53 2k4nA17 PHE 31 HA 0.18 0.01 0.22 -0.75 4.62 4.27 2k4nA17 PHE 31 HB2 0.10 0.04 -0.22 -0.04 3.15 3.02 2k4nA17 PHE 31 HB3 0.17 0.07 0.02 -0.04 3.06 3.28 2k4nA17 PHE 31 HD2 -0.15 0.01 -0.23 -0.04 7.28 6.86 2k4nA17 PHE 31 HE2 -0.47 0.11 -0.12 -0.04 7.38 6.86 2k4nA17 PHE 31 HZ 0.13 -0.02 -0.16 -0.04 7.32 7.23 2k4nA17 TYR 32 H 0.60 0.49 -0.34 -0.55 8.29 8.48 2k4nA17 TYR 32 HA 0.60 0.02 0.37 -0.75 4.56 4.79 2k4nA17 TYR 32 HB2 0.43 0.01 0.10 -0.04 3.06 3.56 2k4nA17 TYR 32 HB3 0.25 0.16 0.12 -0.04 2.98 3.47 2k4nA17 TYR 32 HD2 0.17 0.00 -0.08 -0.04 7.15 7.20 2k4nA17 TYR 32 HE2 0.22 0.03 -0.04 -0.04 6.85 7.01 2k4nA17 GLU 33 H 0.31 0.32 -0.29 -0.55 8.60 8.40 2k4nA17 GLU 33 HA 0.03 0.08 0.33 -0.75 4.29 3.97 2k4nA17 GLU 33 HB2 0.22 0.06 0.07 -0.04 2.09 2.40 2k4nA17 GLU 33 HB3 0.18 -0.00 0.08 -0.04 1.99 2.20 2k4nA17 GLU 33 HG2 0.26 0.01 -0.02 -0.04 2.34 2.54 2k4nA17 GLU 33 HG3 0.33 0.09 0.04 -0.04 2.34 2.75 2k4nA17 VAL 34 H 0.05 0.30 -0.51 -0.55 8.24 7.53 2k4nA17 VAL 34 HA -0.42 0.15 0.83 -0.75 4.13 3.93 2k4nA17 VAL 34 HB -0.09 0.08 0.07 -0.04 2.12 2.14 2k4nA17 VAL 34 HG13 -0.12 -0.02 -0.10 -0.04 0.97 0.69 2k4nA17 VAL 34 HG23 0.07 0.07 -0.12 -0.04 0.95 0.93 2k4nA17 TRP 35 H -0.04 0.63 0.06 -0.55 7.97 8.08 2k4nA17 TRP 35 HA -0.51 -0.01 0.36 -0.75 4.62 3.70 2k4nA17 TRP 35 HB2 -0.52 -0.01 0.08 -0.04 3.23 2.74 2k4nA17 TRP 35 HB3 -0.19 0.10 0.21 -0.04 3.23 3.31 2k4nA17 TRP 35 HD1 -0.43 -0.06 -0.01 -0.04 7.22 6.69 2k4nA17 TRP 35 HE1 -0.05 0.40 -0.29 -0.04 10.20 10.22 2k4nA17 TRP 35 HE3 -0.19 0.04 0.00 -0.04 7.59 7.40 2k4nA17 TRP 35 HZ2 0.07 0.00 -0.07 -0.04 7.44 7.40 2k4nA17 TRP 35 HZ3 0.19 0.00 -0.01 -0.04 7.13 7.27 2k4nA17 TRP 35 HH2 0.11 0.00 -0.02 -0.04 7.19 7.25 2k4nA17 LYS 36 H -0.13 0.64 -0.05 -0.55 8.42 8.32 2k4nA17 LYS 36 HA -0.68 0.32 0.33 -0.75 4.32 3.54 2k4nA17 LYS 36 HB2 -0.50 -0.01 0.08 -0.04 1.87 1.40 2k4nA17 LYS 36 HB3 -0.30 -0.00 -0.04 -0.04 1.79 1.41 2k4nA17 LYS 36 HG2 -0.22 -0.01 0.05 -0.04 1.46 1.24 2k4nA17 LYS 36 HG3 -0.37 0.06 0.08 -0.04 1.46 1.19 2k4nA17 LYS 36 HD2 -0.14 -0.03 -0.02 -0.04 1.69 1.46 2k4nA17 LYS 36 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.52 2k4nA17 LYS 36 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 2k4nA17 LYS 36 HE3 0.10 -0.01 -0.02 -0.04 2.99 3.02 2k4nA17 TYR 37 H -0.15 0.05 -0.94 -0.55 8.29 6.69 2k4nA17 TYR 37 HA -0.22 0.06 0.41 -0.75 4.56 4.06 2k4nA17 TYR 37 HB2 -0.36 0.36 0.19 -0.04 3.06 3.21 2k4nA17 TYR 37 HB3 -0.45 0.08 0.15 -0.04 2.98 2.72 2k4nA17 TYR 37 HD2 -0.27 0.01 -0.04 -0.04 7.15 6.81 2k4nA17 TYR 37 HE2 -0.03 -0.04 -0.03 -0.04 6.85 6.71 2k4nA17 VAL 38 H -0.22 0.42 -0.18 -0.55 8.24 7.71 2k4nA17 VAL 38 HA -0.34 0.13 0.64 -0.75 4.13 3.81 2k4nA17 VAL 38 HB -0.18 -0.04 0.12 -0.04 2.12 1.98 2k4nA17 VAL 38 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.84 2k4nA17 VAL 38 HG23 -0.29 0.04 -0.06 -0.04 0.95 0.60 2k4nA17 GLY 39 H -0.39 0.16 -0.65 -0.55 8.43 7.00 2k4nA17 GLY 39 HA2 -0.33 0.04 0.22 -0.51 4.01 3.43 2k4nA17 GLY 39 HA3 -0.31 0.09 0.85 -0.51 4.01 4.14 2k4nA17 GLU 40 H -0.46 0.09 -0.11 -0.55 8.60 7.57 2k4nA17 GLU 40 HA -2.00 0.07 0.30 -0.75 4.29 1.91 2k4nA17 GLU 40 HB2 -0.42 -0.06 0.07 -0.04 2.09 1.64 2k4nA17 GLU 40 HB3 -0.91 0.26 0.10 -0.04 1.99 1.40 2k4nA17 GLU 40 HG2 -0.31 -0.05 -0.45 -0.04 2.34 1.48 2k4nA17 GLU 40 HG3 -0.19 -0.05 -0.05 -0.04 2.34 2.01 2k4nA17 PRO 41 HA -0.05 0.01 0.42 -0.51 4.44 4.31 2k4nA17 PRO 41 HB2 -0.19 -0.03 -0.02 -0.04 2.28 2.00 2k4nA17 PRO 41 HB3 -0.12 0.04 0.03 -0.04 2.02 1.93 2k4nA17 PRO 41 HG2 -0.80 0.01 0.01 -0.04 2.03 1.21 2k4nA17 PRO 41 HG3 -0.32 0.08 0.02 -0.04 2.03 1.77 2k4nA17 PRO 41 HD2 -0.50 0.10 0.15 -0.04 3.68 3.39 2k4nA17 PRO 41 HD3 -0.48 0.01 0.07 -0.04 3.65 3.21 2k4nA17 GLU 42 H 0.06 0.08 0.19 -0.55 8.60 8.39 2k4nA17 GLU 42 HA 0.19 0.06 0.42 -0.75 4.29 4.20 2k4nA17 GLU 42 HB2 0.06 -0.04 0.17 -0.04 2.09 2.23 2k4nA17 GLU 42 HB3 0.07 0.03 0.03 -0.04 1.99 2.08 2k4nA17 GLU 42 HG2 0.08 0.07 0.07 -0.04 2.34 2.52 2k4nA17 GLU 42 HG3 0.04 -0.03 0.15 -0.04 2.34 2.46 2k4nA17 LEU 43 H 0.15 0.11 0.20 -0.55 8.37 8.28 2k4nA17 LEU 43 HA 0.08 0.09 0.38 -0.75 4.35 4.14 2k4nA17 LEU 43 HB2 0.02 -0.04 0.10 -0.04 1.64 1.68 2k4nA17 LEU 43 HB3 -0.03 -0.04 -0.09 -0.04 1.64 1.43 2k4nA17 LEU 43 HG 0.04 0.19 0.03 -0.04 1.64 1.86 2k4nA17 LEU 43 HD13 -0.58 -0.03 -0.08 -0.04 0.93 0.21 2k4nA17 LEU 43 HD23 0.15 -0.03 -0.22 -0.04 0.89 0.75 2k4nA17 LYS 44 H -0.23 0.60 0.46 -0.55 8.42 8.69 2k4nA17 LYS 44 HA -0.13 0.11 0.85 -0.75 4.32 4.39 2k4nA17 LYS 44 HB2 -1.23 -0.01 0.11 -0.04 1.87 0.70 2k4nA17 LYS 44 HB3 -0.28 0.01 0.05 -0.04 1.79 1.52 2k4nA17 LYS 44 HG2 -0.10 0.02 -0.01 -0.04 1.46 1.33 2k4nA17 LYS 44 HG3 -0.17 0.07 0.13 -0.04 1.46 1.44 2k4nA17 LYS 44 HD2 -0.08 -0.05 -0.02 -0.04 1.69 1.50 2k4nA17 LYS 44 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.62 2k4nA17 LYS 44 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2k4nA17 LYS 44 HE3 0.03 -0.02 0.05 -0.04 2.99 3.01 2k4nA17 THR 45 H -0.08 0.19 0.22 -0.55 8.28 8.07 2k4nA17 THR 45 HA 0.00 0.26 1.19 -0.75 4.39 5.09 2k4nA17 THR 45 HB -0.25 0.00 -0.01 -0.04 4.32 4.02 2k4nA17 THR 45 HG23 -0.20 0.00 -0.21 -0.04 1.22 0.77 2k4nA17 TYR 46 H -0.03 0.65 0.35 -0.55 8.29 8.72 2k4nA17 TYR 46 HA 0.01 0.17 0.85 -0.75 4.56 4.83 2k4nA17 TYR 46 HB2 0.04 0.03 0.01 -0.04 3.06 3.10 2k4nA17 TYR 46 HB3 0.16 0.04 -0.15 -0.04 2.98 3.00 2k4nA17 TYR 46 HD2 0.18 0.04 -0.23 -0.04 7.15 7.10 2k4nA17 TYR 46 HE2 0.03 0.01 -0.16 -0.04 6.85 6.69 2k4nA17 VAL 47 H 0.07 0.19 0.12 -0.55 8.24 8.08 2k4nA17 VAL 47 HA -0.12 0.15 0.81 -0.75 4.13 4.21 2k4nA17 VAL 47 HB 0.00 0.01 0.16 -0.04 2.12 2.25 2k4nA17 VAL 47 HG13 -0.03 -0.01 -0.22 -0.04 0.97 0.67 2k4nA17 VAL 47 HG23 -0.05 0.01 -0.07 -0.04 0.95 0.80 2k4nA17 ILE 48 H -0.13 0.74 0.31 -0.55 8.25 8.63 2k4nA17 ILE 48 HA 0.05 0.16 1.00 -0.75 4.18 4.64 2k4nA17 ILE 48 HB 0.22 -0.00 -0.08 -0.04 1.89 1.99 2k4nA17 ILE 48 HG12 0.04 -0.01 -0.39 -0.04 1.49 1.08 2k4nA17 ILE 48 HG13 0.07 0.04 -0.02 -0.04 1.21 1.26 2k4nA17 ILE 48 HG23 -0.12 -0.01 0.10 -0.04 0.93 0.87 2k4nA17 ILE 48 HD13 0.12 -0.01 -0.06 -0.04 0.88 0.89 2k4nA17 GLU 49 H 0.02 0.19 0.06 -0.55 8.60 8.32 2k4nA17 GLU 49 HA -0.00 0.15 0.84 -0.75 4.29 4.52 2k4nA17 GLU 49 HB2 0.01 0.01 0.05 -0.04 2.09 2.11 2k4nA17 GLU 49 HB3 0.00 0.01 -0.26 -0.04 1.99 1.71 2k4nA17 GLU 49 HG2 -0.00 -0.07 -0.17 -0.04 2.34 2.06 2k4nA17 GLU 49 HG3 0.00 0.00 -0.08 -0.04 2.34 2.22 2k4nA17 ASP 50 H -0.00 0.69 0.35 -0.55 8.40 8.89 2k4nA17 ASP 50 HA 0.01 0.13 0.69 -0.75 4.63 4.70 2k4nA17 ASP 50 HB2 0.00 0.02 0.07 -0.04 2.71 2.77 2k4nA17 ASP 50 HB3 0.00 -0.09 0.15 -0.04 2.70 2.73 2k4nA17 GLU 51 H 0.01 0.21 0.17 -0.55 8.60 8.44 2k4nA17 GLU 51 HA 0.01 0.21 0.92 -0.75 4.29 4.67 2k4nA17 GLU 51 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 2k4nA17 GLU 51 HB3 0.01 0.00 -0.01 -0.04 1.99 1.94 2k4nA17 GLU 51 HG2 0.01 -0.03 -0.15 -0.04 2.34 2.13 2k4nA17 GLU 51 HG3 0.01 0.08 -0.20 -0.04 2.34 2.19 2k4nA17 ILE 52 H 0.01 0.67 0.30 -0.55 8.25 8.68 2k4nA17 ILE 52 HA 0.01 -0.11 0.51 -0.75 4.18 3.84 2k4nA17 ILE 52 HB 0.01 0.21 0.23 -0.04 1.89 2.30 2k4nA17 ILE 52 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.44 2k4nA17 ILE 52 HG13 0.01 -0.11 -0.31 -0.04 1.21 0.77 2k4nA17 ILE 52 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 2k4nA17 ILE 52 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 2k4nA17 VAL 53 H 0.01 0.04 0.17 -0.55 8.24 7.91 2k4nA17 VAL 53 HA 0.01 0.14 0.71 -0.75 4.13 4.24 2k4nA17 VAL 53 HB 0.01 -0.02 0.04 -0.04 2.12 2.11 2k4nA17 VAL 53 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 2k4nA17 VAL 53 HG23 0.01 -0.00 -0.09 -0.04 0.95 0.82 2k4nA17 GLU 54 H 0.01 0.11 0.12 -0.55 8.60 8.29 2k4nA17 GLU 54 HA 0.01 0.20 0.57 -0.75 4.29 4.31 2k4nA17 GLU 54 HB2 0.00 0.05 -0.01 -0.04 2.09 2.10 2k4nA17 GLU 54 HB3 0.00 0.04 0.05 -0.04 1.99 2.04 2k4nA17 GLU 54 HG2 0.00 -0.02 0.15 -0.04 2.34 2.44 2k4nA17 GLU 54 HG3 0.00 -0.04 0.16 -0.04 2.34 2.42 2k4nA17 PRO 55 HA 0.02 0.04 0.73 -0.51 4.44 4.71 2k4nA17 PRO 55 HB2 0.05 -0.02 0.03 -0.04 2.28 2.30 2k4nA17 PRO 55 HB3 0.04 0.00 0.06 -0.04 2.02 2.08 2k4nA17 PRO 55 HG2 0.04 0.07 0.11 -0.04 2.03 2.21 2k4nA17 PRO 55 HG3 0.04 0.03 0.10 -0.04 2.03 2.16 2k4nA17 PRO 55 HD2 0.02 0.08 0.29 -0.04 3.68 4.03 2k4nA17 PRO 55 HD3 0.02 0.52 0.48 -0.04 3.65 4.63 2k4nA17 GLY 56 H -0.01 0.00 0.22 -0.55 8.43 8.09 2k4nA17 GLY 56 HA2 -0.01 0.28 0.78 -0.51 4.01 4.55 2k4nA17 GLY 56 HA3 -0.02 0.03 0.29 -0.51 4.01 3.79 2k4nA17 GLU 57 H -0.05 -0.12 0.18 -0.55 8.60 8.07 2k4nA17 GLU 57 HA -0.22 0.16 0.63 -0.75 4.29 4.11 2k4nA17 GLU 57 HB2 -0.27 -0.01 0.08 -0.04 2.09 1.85 2k4nA17 GLU 57 HB3 -0.47 0.04 0.07 -0.04 1.99 1.59 2k4nA17 GLU 57 HG2 -0.08 0.04 0.04 -0.04 2.34 2.30 2k4nA17 GLU 57 HG3 -0.09 0.01 0.01 -0.04 2.34 2.23 2k4nA17 TYR 58 H 0.02 -0.00 0.02 -0.55 8.29 7.77 2k4nA17 TYR 58 HA 0.00 0.24 0.82 -0.75 4.56 4.87 2k4nA17 TYR 58 HB2 0.00 -0.04 -0.06 -0.04 3.06 2.92 2k4nA17 TYR 58 HB3 0.00 0.03 0.08 -0.04 2.98 3.06 2k4nA17 TYR 58 HD2 0.00 -0.01 -0.02 -0.04 7.15 7.08 2k4nA17 TYR 58 HE2 0.00 -0.00 -0.03 -0.04 6.85 6.77 2k4nA17 ASP 59 H 0.17 0.21 0.12 -0.55 8.40 8.35 2k4nA17 ASP 59 HA 0.07 0.20 0.73 -0.75 4.63 4.87 2k4nA17 ASP 59 HB2 0.04 0.08 0.02 -0.04 2.71 2.81 2k4nA17 ASP 59 HB3 0.04 0.02 -0.19 -0.04 2.70 2.54 2k4nA17 PRO 60 HA 0.04 0.09 0.54 -0.51 4.44 4.60 2k4nA17 PRO 60 HB2 0.09 0.08 -0.07 -0.04 2.28 2.34 2k4nA17 PRO 60 HB3 0.06 -0.03 0.06 -0.04 2.02 2.06 2k4nA17 PRO 60 HG2 0.05 -0.01 -0.04 -0.04 2.03 1.99 2k4nA17 PRO 60 HG3 0.06 0.11 0.09 -0.04 2.03 2.25 2k4nA17 PRO 60 HD2 0.04 0.11 0.18 -0.04 3.68 3.96 2k4nA17 PRO 60 HD3 0.05 0.14 0.13 -0.04 3.65 3.93 2k4nA17 PRO 61 HA 0.03 0.08 0.35 -0.51 4.44 4.39 2k4nA17 PRO 61 HB2 0.05 -0.04 0.08 -0.04 2.28 2.33 2k4nA17 PRO 61 HB3 0.03 0.04 0.09 -0.04 2.02 2.13 2k4nA17 PRO 61 HG2 0.00 0.02 0.10 -0.04 2.03 2.12 2k4nA17 PRO 61 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 2k4nA17 PRO 61 HD2 0.03 0.06 0.21 -0.04 3.68 3.94 2k4nA17 PRO 61 HD3 0.02 0.21 0.27 -0.04 3.65 4.10 2k4nA17 GLU 62 H 0.11 0.12 -0.13 -0.55 8.60 8.15 2k4nA17 GLU 62 HA 0.05 0.22 0.99 -0.75 4.29 4.80 2k4nA17 GLU 62 HB2 0.36 -0.01 0.14 -0.04 2.09 2.53 2k4nA17 GLU 62 HB3 0.05 -0.04 0.04 -0.04 1.99 2.00 2k4nA17 GLU 62 HG2 0.07 0.09 -0.03 -0.04 2.34 2.42 2k4nA17 GLU 62 HG3 0.11 -0.04 -0.13 -0.04 2.34 2.24 2k4nA17 MET 63 H 0.01 0.24 0.08 -0.55 8.47 8.26 2k4nA17 MET 63 HA 0.03 0.18 0.38 -0.75 4.52 4.35 2k4nA17 MET 63 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.13 2k4nA17 MET 63 HB3 -0.00 0.03 0.17 -0.04 2.03 2.18 2k4nA17 MET 63 HG2 0.02 0.06 0.02 -0.04 2.63 2.69 2k4nA17 MET 63 HG3 0.02 0.03 0.04 -0.04 2.56 2.60 2k4nA17 MET 63 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.07 2k4nA17 LYS 64 H -0.09 -0.04 -1.06 -0.55 8.42 6.67 2k4nA17 LYS 64 HA -0.15 0.14 0.50 -0.75 4.32 4.05 2k4nA17 LYS 64 HB2 -0.74 -0.00 -0.07 -0.04 1.87 1.01 2k4nA17 LYS 64 HB3 -0.36 0.02 0.06 -0.04 1.79 1.46 2k4nA17 LYS 64 HG2 -0.13 0.05 -0.05 -0.04 1.46 1.29 2k4nA17 LYS 64 HG3 -0.12 -0.14 -0.07 -0.04 1.46 1.09 2k4nA17 LYS 64 HD2 -0.16 -0.01 -0.02 -0.04 1.69 1.46 2k4nA17 LYS 64 HD3 -0.14 0.02 -0.02 -0.04 1.68 1.50 2k4nA17 LYS 64 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 2k4nA17 LYS 64 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.89 2k4nA17 TYR 65 H -0.00 0.33 -0.16 -0.55 8.29 7.90 2k4nA17 TYR 65 HA 0.00 0.17 0.85 -0.75 4.56 4.83 2k4nA17 TYR 65 HB2 0.00 0.05 0.05 -0.04 3.06 3.12 2k4nA17 TYR 65 HB3 0.00 -0.04 -0.02 -0.04 2.98 2.88 2k4nA17 TYR 65 HD2 0.00 0.04 0.00 -0.04 7.15 7.15 2k4nA17 TYR 65 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.77 2k4nA17 THR 66 H 0.13 0.19 0.04 -0.55 8.28 8.09 2k4nA17 THR 66 HA 0.06 0.15 0.73 -0.75 4.39 4.58 2k4nA17 THR 66 HB 0.04 -0.04 0.07 -0.04 4.32 4.35 2k4nA17 THR 66 HG23 0.03 0.01 -0.13 -0.04 1.22 1.09 2k4nA17 ASN 67 H 0.05 0.18 0.02 -0.55 8.53 8.23 2k4nA17 ASN 67 HA 0.02 0.02 0.50 -0.75 4.76 4.55 2k4nA17 ASN 67 HB2 0.01 0.01 0.07 -0.04 2.88 2.93 2k4nA17 ASN 67 HB3 0.02 0.02 0.14 -0.04 2.79 2.92 2k4nA17 ASN 67 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 2k4nA17 ASN 67 HD22 -0.00 0.02 -0.07 -0.04 7.74 7.65 2k4nA17 VAL 68 H 0.02 0.16 0.23 -0.55 8.24 8.10 2k4nA17 VAL 68 HA 0.02 0.07 0.63 -0.75 4.13 4.09 2k4nA17 VAL 68 HB 0.01 -0.03 0.21 -0.04 2.12 2.27 2k4nA17 VAL 68 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 2k4nA17 VAL 68 HG23 0.02 0.04 0.06 -0.04 0.95 1.04 2k4nA17 LYS 69 H 0.01 0.20 0.29 -0.55 8.42 8.37 2k4nA17 LYS 69 HA 0.01 0.17 0.89 -0.75 4.32 4.63 2k4nA17 LYS 69 HB2 0.01 -0.13 0.19 -0.04 1.87 1.89 2k4nA17 LYS 69 HB3 0.01 0.02 0.02 -0.04 1.79 1.80 2k4nA17 LYS 69 HG2 0.01 0.03 -0.11 -0.04 1.46 1.34 2k4nA17 LYS 69 HG3 0.01 0.14 -0.03 -0.04 1.46 1.54 2k4nA17 LYS 69 HD2 0.01 -0.02 0.01 -0.04 1.69 1.66 2k4nA17 LYS 69 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2k4nA17 LYS 69 HE2 0.02 0.06 -0.01 -0.04 2.99 3.02 2k4nA17 LYS 69 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2k4nA17 LYS 70 H 0.00 0.23 0.07 -0.55 8.42 8.17 2k4nA17 LYS 70 HA 0.01 0.44 0.92 -0.75 4.32 4.92 2k4nA17 LYS 70 HB2 0.01 0.00 -0.15 -0.04 1.87 1.68 2k4nA17 LYS 70 HB3 0.00 -0.00 0.12 -0.04 1.79 1.87 2k4nA17 LYS 70 HG2 0.00 -0.05 -0.28 -0.04 1.46 1.09 2k4nA17 LYS 70 HG3 0.01 0.04 -0.26 -0.04 1.46 1.21 2k4nA17 LYS 70 HD2 0.01 0.01 -0.08 -0.04 1.69 1.58 2k4nA17 LYS 70 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.58 2k4nA17 LYS 70 HE2 0.01 -0.04 -0.10 -0.04 2.99 2.82 2k4nA17 LYS 70 HE3 0.01 0.03 -0.10 -0.04 2.99 2.89 2k4nA17 VAL 71 H 0.00 0.57 0.14 -0.55 8.24 8.41 2k4nA17 VAL 71 HA -0.00 0.17 0.90 -0.75 4.13 4.45 2k4nA17 VAL 71 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 2k4nA17 VAL 71 HG13 -0.00 0.02 -0.14 -0.04 0.97 0.81 2k4nA17 VAL 71 HG23 0.00 0.01 -0.14 -0.04 0.95 0.79 2k4nA17 LYS 72 H -0.00 0.20 0.12 -0.55 8.42 8.18 2k4nA17 LYS 72 HA -0.01 0.03 0.48 -0.75 4.32 4.07 2k4nA17 LYS 72 HB2 -0.01 0.00 0.18 -0.04 1.87 2.00 2k4nA17 LYS 72 HB3 -0.02 0.01 -0.05 -0.04 1.79 1.69 2k4nA17 LYS 72 HG2 -0.01 0.01 -0.06 -0.04 1.46 1.36 2k4nA17 LYS 72 HG3 -0.00 0.01 -0.00 -0.04 1.46 1.42 2k4nA17 LYS 72 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2k4nA17 LYS 72 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 2k4nA17 LYS 72 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2k4nA17 LYS 72 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 2k4nA17 ILE 73 H -0.03 0.50 0.25 -0.55 8.25 8.42 2k4nA17 ILE 73 HA -0.03 0.08 0.87 -0.75 4.18 4.35 2k4nA17 ILE 73 HB -0.04 0.23 0.27 -0.04 1.89 2.30 2k4nA17 ILE 73 HG12 -0.01 0.12 -0.03 -0.04 1.49 1.53 2k4nA17 ILE 73 HG13 -0.01 -0.02 0.02 -0.04 1.21 1.17 2k4nA17 ILE 73 HG23 -0.04 -0.03 -0.12 -0.04 0.93 0.69 2k4nA17 ILE 73 HD13 -0.00 0.00 -0.13 -0.04 0.88 0.71 2k4nA17 LYS 74 H -0.04 0.18 0.17 -0.55 8.42 8.18 2k4nA17 LYS 74 HA -0.21 0.23 0.95 -0.75 4.32 4.54 2k4nA17 LYS 74 HB2 -0.12 0.03 0.02 -0.04 1.87 1.76 2k4nA17 LYS 74 HB3 -0.08 -0.07 0.15 -0.04 1.79 1.75 2k4nA17 LYS 74 HG2 -0.49 0.02 -0.18 -0.04 1.46 0.76 2k4nA17 LYS 74 HG3 -0.26 0.02 -0.11 -0.04 1.46 1.06 2k4nA17 LYS 74 HD2 -0.26 0.01 -0.05 -0.04 1.69 1.35 2k4nA17 LYS 74 HD3 -0.94 -0.03 -0.07 -0.04 1.68 0.59 2k4nA17 LYS 74 HE2 -0.46 0.02 -0.06 -0.04 2.99 2.45 2k4nA17 LYS 74 HE3 -0.68 -0.00 -0.10 -0.04 2.99 2.17 2k4nA17 LYS 75 H -0.47 0.65 0.41 -0.55 8.42 8.46 2k4nA17 LYS 75 HA -0.07 -0.25 1.18 -0.75 4.32 4.44 2k4nA17 LYS 75 HB2 -0.82 0.06 0.11 -0.04 1.87 1.18 2k4nA17 LYS 75 HB3 -0.10 0.20 0.20 -0.04 1.79 2.04 2k4nA17 LYS 75 HG2 -0.07 -0.16 0.05 -0.04 1.46 1.25 2k4nA17 LYS 75 HG3 -0.18 -0.01 -0.32 -0.04 1.46 0.91 2k4nA17 LYS 75 HD2 -0.04 0.05 -0.05 -0.04 1.69 1.61 2k4nA17 LYS 75 HD3 0.05 0.03 -0.07 -0.04 1.68 1.64 2k4nA17 LYS 75 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.88 2k4nA17 LYS 75 HE3 0.03 0.04 -0.05 -0.04 2.99 2.97 2k4nA17 VAL 76 H -0.05 0.46 0.34 -0.55 8.24 8.45 2k4nA17 VAL 76 HA 0.04 0.33 1.14 -0.75 4.13 4.88 2k4nA17 VAL 76 HB 0.15 -0.05 -0.20 -0.04 2.12 1.97 2k4nA17 VAL 76 HG13 -0.32 -0.03 -0.21 -0.04 0.97 0.36 2k4nA17 VAL 76 HG23 -0.05 0.04 -0.20 -0.04 0.95 0.70 2k4nA17 TYR 77 H -0.12 0.85 0.39 -0.55 8.29 8.86 2k4nA17 TYR 77 HA 0.01 0.24 0.78 -0.75 4.56 4.84 2k4nA17 TYR 77 HB2 -0.09 0.00 -0.37 -0.04 3.06 2.56 2k4nA17 TYR 77 HB3 -0.01 -0.06 -0.28 -0.04 2.98 2.58 2k4nA17 TYR 77 HD2 0.11 -0.03 -0.39 -0.04 7.15 6.79 2k4nA17 TYR 77 HE2 0.03 -0.01 -0.23 -0.04 6.85 6.60 2k4nA17 PHE 78 H 0.02 0.44 0.27 -0.55 8.34 8.52 2k4nA17 PHE 78 HA -0.03 0.21 0.96 -0.75 4.62 5.01 2k4nA17 PHE 78 HB2 0.07 0.04 -0.03 -0.04 3.15 3.20 2k4nA17 PHE 78 HB3 0.11 0.07 -0.11 -0.04 3.06 3.08 2k4nA17 PHE 78 HD2 0.06 0.02 -0.18 -0.04 7.28 7.14 2k4nA17 PHE 78 HE2 -0.37 -0.02 -0.07 -0.04 7.38 6.87 2k4nA17 PHE 78 HZ -0.12 -0.02 -0.07 -0.04 7.32 7.06 2k4nA17 GLU 79 H 0.20 0.26 0.13 -0.55 8.60 8.64 2k4nA17 GLU 79 HA 0.10 0.15 0.79 -0.75 4.29 4.58 2k4nA17 GLU 79 HB2 0.30 -0.02 -0.09 -0.04 2.09 2.24 2k4nA17 GLU 79 HB3 0.13 0.03 0.10 -0.04 1.99 2.21 2k4nA17 GLU 79 HG2 0.08 0.11 -0.14 -0.04 2.34 2.35 2k4nA17 GLU 79 HG3 0.08 -0.04 -0.23 -0.04 2.34 2.11 2k4nA17 THR 80 H 0.05 0.41 0.23 -0.55 8.28 8.42 2k4nA17 THR 80 HA 0.12 0.28 0.59 -0.75 4.39 4.62 2k4nA17 THR 80 HB 0.06 -0.18 0.29 -0.04 4.32 4.45 2k4nA17 THR 80 HG23 0.12 0.06 -0.04 -0.04 1.22 1.33 2k4nA17 LEU 81 H 0.05 0.26 0.25 -0.55 8.37 8.39 2k4nA17 LEU 81 HA 0.03 0.21 0.52 -0.75 4.35 4.36 2k4nA17 LEU 81 HB2 0.03 -0.09 0.13 -0.04 1.64 1.66 2k4nA17 LEU 81 HB3 0.02 0.04 0.09 -0.04 1.64 1.75 2k4nA17 LEU 81 HG 0.02 0.04 0.05 -0.04 1.64 1.72 2k4nA17 LEU 81 HD13 0.03 0.01 0.06 -0.04 0.93 0.99 2k4nA17 LEU 81 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 2k4nA17 ASP 82 H 0.03 -0.05 -0.12 -0.55 8.40 7.72 2k4nA17 ASP 82 HA 0.02 0.19 0.47 -0.75 4.63 4.55 2k4nA17 ASP 82 HB2 0.01 -0.07 0.01 -0.04 2.71 2.62 2k4nA17 ASP 82 HB3 0.01 0.11 0.11 -0.04 2.70 2.89 2k4nA17 ASN 83 H 0.02 0.24 -0.78 -0.55 8.53 7.47 2k4nA17 ASN 83 HA 0.02 0.12 0.19 -0.75 4.76 4.33 2k4nA17 ASN 83 HB2 0.00 0.26 0.13 -0.04 2.88 3.23 2k4nA17 ASN 83 HB3 -0.01 -0.03 0.25 -0.04 2.79 2.96 2k4nA17 ASN 83 HD21 0.01 -0.03 0.03 -0.04 7.03 7.00 2k4nA17 ASN 83 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.70 2k4nA17 VAL 84 H 0.01 -0.13 -0.23 -0.55 8.24 7.34 2k4nA17 VAL 84 HA -0.04 0.36 0.88 -0.75 4.13 4.58 2k4nA17 VAL 84 HB -0.01 -0.16 0.04 -0.04 2.12 1.94 2k4nA17 VAL 84 HG13 -0.03 -0.01 -0.38 -0.04 0.97 0.50 2k4nA17 VAL 84 HG23 0.00 0.00 -0.15 -0.04 0.95 0.77 2k4nA17 ARG 85 H -0.10 0.90 0.24 -0.55 8.46 8.95 2k4nA17 ARG 85 HA -0.05 0.17 0.76 -0.75 4.34 4.46 2k4nA17 ARG 85 HB2 -0.29 0.03 0.18 -0.04 1.90 1.78 2k4nA17 ARG 85 HB3 -0.38 -0.01 -0.13 -0.04 1.80 1.24 2k4nA17 ARG 85 HG2 -0.02 -0.04 -0.20 -0.04 1.67 1.36 2k4nA17 ARG 85 HG3 -0.11 0.10 -0.15 -0.04 1.67 1.46 2k4nA17 ARG 85 HD2 -0.35 0.03 -0.03 -0.04 3.22 2.83 2k4nA17 ARG 85 HD3 -0.77 -0.03 -0.10 -0.04 3.22 2.28 2k4nA17 VAL 86 H -0.32 0.60 0.31 -0.55 8.24 8.27 2k4nA17 VAL 86 HA -0.21 0.18 0.96 -0.75 4.13 4.31 2k4nA17 VAL 86 HB -1.36 -0.03 0.29 -0.04 2.12 0.97 2k4nA17 VAL 86 HG13 -0.00 -0.00 -0.08 -0.04 0.97 0.84 2k4nA17 VAL 86 HG23 -0.39 0.00 -0.00 -0.04 0.95 0.53 2k4nA17 VAL 87 H -0.27 0.46 0.28 -0.55 8.24 8.16 2k4nA17 VAL 87 HA -0.00 0.19 0.84 -0.75 4.13 4.39 2k4nA17 VAL 87 HB -0.65 -0.05 0.01 -0.04 2.12 1.39 2k4nA17 VAL 87 HG13 0.14 0.01 -0.11 -0.04 0.97 0.96 2k4nA17 VAL 87 HG23 -0.32 0.05 -0.18 -0.04 0.95 0.46 2k4nA17 THR 88 H -0.20 0.84 0.47 -0.55 8.28 8.85 2k4nA17 THR 88 HA -0.08 0.18 0.68 -0.75 4.39 4.41 2k4nA17 THR 88 HB -0.57 0.03 -0.17 -0.04 4.32 3.57 2k4nA17 THR 88 HG23 -1.23 0.02 -0.20 -0.04 1.22 -0.22 2k4nA17 ASP 89 H -0.09 0.18 0.21 -0.55 8.40 8.15 2k4nA17 ASP 89 HA -0.03 0.17 0.92 -0.75 4.63 4.94 2k4nA17 ASP 89 HB2 0.00 0.13 0.13 -0.04 2.71 2.93 2k4nA17 ASP 89 HB3 0.00 -0.07 0.24 -0.04 2.70 2.83 2k4nA17 TYR 90 H 0.06 0.31 0.45 -0.55 8.29 8.56 2k4nA17 TYR 90 HA -0.02 0.10 0.38 -0.75 4.56 4.26 2k4nA17 TYR 90 HB2 -0.10 -0.04 -0.16 -0.04 3.06 2.73 2k4nA17 TYR 90 HB3 -0.07 0.48 0.05 -0.04 2.98 3.39 2k4nA17 TYR 90 HD2 -0.03 0.00 -0.15 -0.04 7.15 6.92 2k4nA17 TYR 90 HE2 0.00 0.04 -0.06 -0.04 6.85 6.78 2k4nA17 SER 91 H 0.08 0.14 0.00 -0.55 8.46 8.14 2k4nA17 SER 91 HA -0.02 0.15 0.42 -0.75 4.49 4.29 2k4nA17 SER 91 HB2 0.05 0.06 0.17 -0.04 3.95 4.19 2k4nA17 SER 91 HB3 0.01 -0.06 0.12 -0.04 3.93 3.95 2k4nA17 GLU 92 H -0.00 0.04 -0.14 -0.55 8.60 7.96 2k4nA17 GLU 92 HA -0.03 0.12 0.46 -0.75 4.29 4.10 2k4nA17 GLU 92 HB2 0.02 0.02 0.14 -0.04 2.09 2.23 2k4nA17 GLU 92 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 2k4nA17 GLU 92 HG2 0.00 -0.07 0.07 -0.04 2.34 2.31 2k4nA17 GLU 92 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 2k4nA17 PHE 93 H 0.05 0.41 -0.22 -0.55 8.34 8.04 2k4nA17 PHE 93 HA -0.09 0.01 0.39 -0.75 4.62 4.18 2k4nA17 PHE 93 HB2 -0.18 0.05 0.10 -0.04 3.15 3.08 2k4nA17 PHE 93 HB3 -0.27 0.06 0.14 -0.04 3.06 2.95 2k4nA17 PHE 93 HD2 -0.10 0.00 -0.04 -0.04 7.28 7.10 2k4nA17 PHE 93 HE2 -0.00 0.00 -0.06 -0.04 7.38 7.28 2k4nA17 PHE 93 HZ -0.52 0.06 -0.05 -0.04 7.32 6.76 2k4nA17 GLN 94 H -0.22 0.61 -0.14 -0.55 8.47 8.18 2k4nA17 GLN 94 HA -0.36 0.05 0.41 -0.75 4.36 3.70 2k4nA17 GLN 94 HB2 -0.29 0.12 0.21 -0.04 2.15 2.15 2k4nA17 GLN 94 HB3 -0.21 -0.01 -0.01 -0.04 2.02 1.75 2k4nA17 GLN 94 HG2 -1.03 0.04 0.07 -0.04 2.40 1.44 2k4nA17 GLN 94 HG3 -0.54 -0.04 0.01 -0.04 2.39 1.78 2k4nA17 GLN 94 HE21 -0.33 -0.03 -0.02 -0.04 6.97 6.55 2k4nA17 GLN 94 HE22 -0.05 0.04 -0.01 -0.04 7.69 7.62 2k4nA17 LYS 95 H -0.15 0.35 -0.31 -0.55 8.42 7.76 2k4nA17 LYS 95 HA -0.11 0.06 0.46 -0.75 4.32 3.97 2k4nA17 LYS 95 HB2 -0.07 0.14 0.22 -0.04 1.87 2.12 2k4nA17 LYS 95 HB3 -0.07 -0.03 0.04 -0.04 1.79 1.69 2k4nA17 LYS 95 HG2 -0.05 -0.02 0.04 -0.04 1.46 1.39 2k4nA17 LYS 95 HG3 -0.07 0.12 0.10 -0.04 1.46 1.57 2k4nA17 LYS 95 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.54 2k4nA17 LYS 95 HD3 -0.04 -0.08 -0.10 -0.04 1.68 1.42 2k4nA17 LYS 95 HE2 -0.03 0.02 0.02 -0.04 2.99 2.95 2k4nA17 LYS 95 HE3 -0.03 0.02 -0.00 -0.04 2.99 2.94 2k4nA17 ILE 96 H -0.18 0.52 -0.12 -0.55 8.25 7.93 2k4nA17 ILE 96 HA -0.15 0.03 0.46 -0.75 4.18 3.76 2k4nA17 ILE 96 HB -0.25 0.12 0.12 -0.04 1.89 1.84 2k4nA17 ILE 96 HG12 -0.05 -0.02 -0.00 -0.04 1.49 1.37 2k4nA17 ILE 96 HG13 -0.06 0.27 0.07 -0.04 1.21 1.44 2k4nA17 ILE 96 HG23 -0.20 -0.00 -0.06 -0.04 0.93 0.63 2k4nA17 ILE 96 HD13 0.05 -0.04 -0.20 -0.04 0.88 0.65 2k4nA17 LEU 97 H -0.43 0.59 -0.17 -0.55 8.37 7.82 2k4nA17 LEU 97 HA -0.45 0.01 0.46 -0.75 4.35 3.62 2k4nA17 LEU 97 HB2 -0.30 0.21 0.16 -0.04 1.64 1.67 2k4nA17 LEU 97 HB3 -0.21 0.04 0.02 -0.04 1.64 1.45 2k4nA17 LEU 97 HG -1.03 0.24 -0.01 -0.04 1.64 0.80 2k4nA17 LEU 97 HD13 -0.31 -0.02 -0.03 -0.04 0.93 0.53 2k4nA17 LEU 97 HD23 -0.47 -0.01 0.01 -0.04 0.89 0.38 2k4nA17 LYS 98 H -0.19 0.38 -0.38 -0.55 8.42 7.67 2k4nA17 LYS 98 HA -0.09 0.06 0.47 -0.75 4.32 4.00 2k4nA17 LYS 98 HB2 -0.09 0.14 0.13 -0.04 1.87 2.00 2k4nA17 LYS 98 HB3 -0.07 -0.04 0.05 -0.04 1.79 1.68 2k4nA17 LYS 98 HG2 -0.13 0.40 0.15 -0.04 1.46 1.84 2k4nA17 LYS 98 HG3 -0.08 -0.08 0.01 -0.04 1.46 1.27 2k4nA17 LYS 98 HD2 -0.06 -0.03 -0.04 -0.04 1.69 1.53 2k4nA17 LYS 98 HD3 -0.08 -0.01 -0.16 -0.04 1.68 1.39 2k4nA17 LYS 98 HE2 -0.07 -0.05 -0.05 -0.04 2.99 2.78 2k4nA17 LYS 98 HE3 -0.05 -0.00 -0.07 -0.04 2.99 2.83 2k4nA17 LYS 99 H -0.14 0.34 -0.13 -0.55 8.42 7.93 2k4nA17 LYS 99 HA -0.07 0.04 0.47 -0.75 4.32 4.01 2k4nA17 LYS 99 HB2 -0.12 0.08 0.24 -0.04 1.87 2.03 2k4nA17 LYS 99 HB3 -0.07 -0.04 0.03 -0.04 1.79 1.67 2k4nA17 LYS 99 HG2 -0.05 -0.03 0.03 -0.04 1.46 1.36 2k4nA17 LYS 99 HG3 -0.09 0.30 0.06 -0.04 1.46 1.68 2k4nA17 LYS 99 HD2 -0.07 -0.07 -0.03 -0.04 1.69 1.47 2k4nA17 LYS 99 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 2k4nA17 LYS 99 HE2 -0.05 -0.01 -0.14 -0.04 2.99 2.75 2k4nA17 LYS 99 HE3 -0.03 -0.06 -0.05 -0.04 2.99 2.81 2k4nA17 ARG 100 H -0.19 0.69 -0.06 -0.55 8.46 8.34 2k4nA17 ARG 100 HA -0.07 0.05 0.46 -0.75 4.34 4.02 2k4nA17 ARG 100 HB2 -0.34 -0.03 0.08 -0.04 1.90 1.57 2k4nA17 ARG 100 HB3 -0.31 -0.00 0.04 -0.04 1.80 1.49 2k4nA17 ARG 100 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.56 2k4nA17 ARG 100 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 2k4nA17 ARG 100 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.16 2k4nA17 ARG 100 HD3 0.13 -0.01 -0.00 -0.04 3.22 3.30 2k4nA17 GLY 101 H -0.10 0.13 -0.66 -0.55 8.43 7.25 2k4nA17 GLY 101 HA2 -0.05 0.06 0.27 -0.51 4.01 3.78 2k4nA17 GLY 101 HA3 -0.03 0.05 0.46 -0.51 4.01 3.98 2k4nA17 THR 102 H -0.07 0.53 -0.00 -0.55 8.28 8.20 2k4nA17 THR 102 HA 0.05 0.13 0.59 -0.75 4.39 4.41 2k4nA17 THR 102 HB 0.05 -0.04 0.21 -0.04 4.32 4.49 2k4nA17 THR 102 HG23 0.25 -0.01 0.02 -0.04 1.22 1.43 2k4nA17 LYS 103 H 0.01 0.60 -0.29 -0.55 8.42 8.19 2k4nA17 LYS 103 HA 0.04 -0.03 0.28 -0.75 4.32 3.86 2k4nA17 LYS 103 HB2 0.01 0.20 0.09 -0.04 1.87 2.12 2k4nA17 LYS 103 HB3 -0.01 -0.06 -0.20 -0.04 1.79 1.48 2k4nA17 LYS 103 HG2 0.02 0.32 -0.13 -0.04 1.46 1.62 2k4nA17 LYS 103 HG3 0.04 -0.07 0.09 -0.04 1.46 1.48 2k4nA17 LYS 103 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.57 2k4nA17 LYS 103 HD3 -0.01 -0.05 -0.10 -0.04 1.68 1.48 2k4nA17 LYS 103 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 2k4nA17 LYS 103 HE3 -0.00 -0.09 -0.01 -0.04 2.99 2.85 2k4nA17 LEU 104 H 0.05 0.13 0.11 -0.55 8.37 8.12 2k4nA17 LEU 104 HA 0.00 0.07 0.83 -0.75 4.35 4.49 2k4nA17 LEU 104 HB2 0.10 0.15 0.09 -0.04 1.64 1.95 2k4nA17 LEU 104 HB3 0.11 -0.15 0.12 -0.04 1.64 1.68 2k4nA17 LEU 104 HG 0.06 -0.00 -0.02 -0.04 1.64 1.64 2k4nA17 LEU 104 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.96 2k4nA17 LEU 104 HD23 0.05 0.00 -0.14 -0.04 0.89 0.76 2k4nA17 GLU 105 H 0.01 -0.13 0.19 -0.55 8.60 8.13 2k4nA17 GLU 105 HA -0.04 0.11 0.60 -0.75 4.29 4.21 2k4nA17 GLU 105 HB2 0.08 0.09 0.18 -0.04 2.09 2.40 2k4nA17 GLU 105 HB3 -0.16 -0.03 0.04 -0.04 1.99 1.80 2k4nA17 GLU 105 HG2 -0.04 0.04 0.01 -0.04 2.34 2.31 2k4nA17 GLU 105 HG3 -0.08 -0.05 0.09 -0.04 2.34 2.26 2k4nA17 HIS 106 H 0.22 0.69 0.11 -0.55 8.41 8.88 2k4nA17 HIS 106 HA 0.11 0.14 0.67 -0.75 4.63 4.80 2k4nA17 HIS 106 HB2 0.15 0.16 0.12 -0.04 3.26 3.66 2k4nA17 HIS 106 HB3 0.12 -0.31 0.22 -0.04 3.20 3.19 2k4nA17 HIS 106 HD2 0.03 -0.04 0.03 -0.04 6.97 6.95 2k4nA17 HIS 106 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 2k4nA17 HIS 107 H 0.31 -0.12 0.24 -0.55 8.41 8.30 2k4nA17 HIS 107 HA 0.12 0.26 0.85 -0.75 4.63 5.11 2k4nA17 HIS 107 HB2 0.08 0.10 -0.17 -0.04 3.26 3.23 2k4nA17 HIS 107 HB3 0.11 -0.04 0.01 -0.04 3.20 3.24 2k4nA17 HIS 107 HD2 0.09 -0.02 -0.09 -0.04 6.97 6.90 2k4nA17 HIS 107 HE1 0.05 0.00 0.01 -0.04 7.75 7.77 2k4nA17 HIS 108 H 0.29 -0.09 0.22 -0.55 8.41 8.28 2k4nA17 HIS 108 HA 0.03 0.23 0.77 -0.75 4.63 4.91 2k4nA17 HIS 108 HB2 0.10 -0.01 0.10 -0.04 3.26 3.41 2k4nA17 HIS 108 HB3 0.10 0.00 0.02 -0.04 3.20 3.28 2k4nA17 HIS 108 HD2 0.05 0.03 0.04 -0.04 6.97 7.04 2k4nA17 HIS 108 HE1 0.05 -0.00 0.02 -0.04 7.75 7.77 2k4nA17 HIS 109 H 0.22 -0.03 -0.12 -0.55 8.41 7.93 2k4nA17 HIS 109 HA -0.15 0.21 0.67 -0.75 4.63 4.60 2k4nA17 HIS 109 HB2 -0.13 -0.09 -0.01 -0.04 3.26 2.99 2k4nA17 HIS 109 HB3 -0.17 0.05 -0.18 -0.04 3.20 2.86 2k4nA17 HIS 109 HD2 -0.04 0.11 -0.33 -0.04 6.97 6.67 2k4nA17 HIS 109 HE1 -0.10 0.00 -0.02 -0.04 7.75 7.59 2k4nA17 HIS 110 H -0.43 0.19 -0.03 -0.55 8.41 7.60 2k4nA17 HIS 110 HA 0.06 0.13 0.54 -0.75 4.63 4.60 2k4nA17 HIS 110 HB2 0.01 0.04 0.09 -0.04 3.26 3.36 2k4nA17 HIS 110 HB3 -0.02 0.04 0.04 -0.04 3.20 3.21 2k4nA17 HIS 110 HD2 0.02 0.02 0.11 -0.04 6.97 7.07 2k4nA17 HIS 110 HE1 -0.11 0.01 0.02 -0.04 7.75 7.63 2k4nA17 HIS 111 H 0.22 0.54 0.03 -0.55 8.41 8.66 2k4nA17 HIS 111 HA 0.11 0.23 0.28 -0.75 4.63 4.50 2k4nA17 HIS 111 HB2 0.05 0.15 -0.13 -0.04 3.26 3.29 2k4nA17 HIS 111 HB3 0.13 -0.06 -0.11 -0.04 3.20 3.12 2k4nA17 HIS 111 HD2 0.32 -0.08 0.06 -0.04 6.97 7.23 2k4nA17 HIS 111 HE1 0.05 0.02 0.03 -0.04 7.75 7.81