============================================================================= 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 77.962 1.074 -3.689 -99.200 -91.000 TYR 17 0.840 85.933 0.148 -11.725 -99.200 -91.000 HIS 25 0.900 95.867 -0.596 -6.089 -99.200 -91.000 PHE 31 1.000 88.300 -0.143 1.374 -99.200 -91.000 TYR 32 0.840 83.425 4.563 6.623 -99.200 -91.000 TRP 35 1.040 85.296 -2.504 5.482 -99.200 -91.000 TRP6 35 1.020 84.910 -1.495 7.580 -99.200 -91.000 TYR 37 0.840 77.038 -3.050 -2.449 -99.200 -91.000 TYR 46 0.840 99.906 -3.705 -0.241 -99.200 -91.000 TYR 58 0.840 121.133 23.463 -8.678 -99.200 -91.000 TYR 65 0.840 127.322 12.525 -5.181 -99.200 -91.000 TYR 77 0.840 95.849 -7.334 0.601 -99.200 -91.000 PHE 78 1.000 87.395 -5.896 -0.156 -99.200 -91.000 TYR 90 0.840 95.218 0.234 8.381 -99.200 -91.000 PHE 93 1.000 89.274 2.009 6.398 -99.200 -91.000 HIS 106 0.900 93.124 3.480 16.890 -99.200 -91.000 HIS 107 0.900 87.269 0.515 21.815 -99.200 -91.000 HIS 108 0.900 91.623 3.793 27.387 -99.200 -91.000 HIS 109 0.900 89.013 9.889 22.766 -99.200 -91.000 HIS 110 0.900 99.206 7.673 23.386 -99.200 -91.000 HIS 111 0.900 95.873 14.105 24.171 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4nA9 MET 1 HA -0.00 -0.08 0.20 -0.75 4.52 3.88 2k4nA9 MET 1 HB2 0.03 -0.09 0.01 -0.04 2.15 2.07 2k4nA9 MET 1 HB3 -0.09 0.08 0.05 -0.04 2.03 2.04 2k4nA9 MET 1 HG2 -0.07 0.06 0.03 -0.04 2.63 2.62 2k4nA9 MET 1 HG3 -0.06 0.06 0.06 -0.04 2.56 2.58 2k4nA9 MET 1 HE3 0.17 -0.00 -0.21 -0.04 2.10 2.02 2k4nA9 ASN 2 H 0.05 0.12 0.17 -0.55 8.53 8.32 2k4nA9 ASN 2 HA 0.04 0.18 0.82 -0.75 4.76 5.05 2k4nA9 ASN 2 HB2 0.03 -0.04 0.06 -0.04 2.88 2.88 2k4nA9 ASN 2 HB3 0.02 -0.15 0.18 -0.04 2.79 2.80 2k4nA9 ASN 2 HD21 0.02 -0.16 0.05 -0.04 7.03 6.90 2k4nA9 ASN 2 HD22 0.01 0.12 -0.02 -0.04 7.74 7.81 2k4nA9 SER 3 H 0.03 0.20 0.18 -0.55 8.46 8.32 2k4nA9 SER 3 HA 0.03 0.16 0.44 -0.75 4.49 4.37 2k4nA9 SER 3 HB2 -0.00 0.04 0.07 -0.04 3.95 4.02 2k4nA9 SER 3 HB3 -0.02 0.08 0.03 -0.04 3.93 3.97 2k4nA9 GLU 4 H 0.01 0.09 -0.12 -0.55 8.60 8.04 2k4nA9 GLU 4 HA -0.01 0.14 0.48 -0.75 4.29 4.14 2k4nA9 GLU 4 HB2 0.02 -0.03 0.06 -0.04 2.09 2.10 2k4nA9 GLU 4 HB3 0.02 0.09 -0.03 -0.04 1.99 2.03 2k4nA9 GLU 4 HG2 0.02 0.08 0.01 -0.04 2.34 2.41 2k4nA9 GLU 4 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 2k4nA9 VAL 5 H 0.05 0.02 -0.37 -0.55 8.24 7.38 2k4nA9 VAL 5 HA 0.09 0.10 0.42 -0.75 4.13 3.98 2k4nA9 VAL 5 HB 0.10 0.07 0.18 -0.04 2.12 2.42 2k4nA9 VAL 5 HG13 0.21 0.05 -0.03 -0.04 0.97 1.15 2k4nA9 VAL 5 HG23 0.05 0.02 0.05 -0.04 0.95 1.03 2k4nA9 ILE 6 H 0.07 0.31 -0.31 -0.55 8.25 7.77 2k4nA9 ILE 6 HA 0.11 0.09 0.45 -0.75 4.18 4.07 2k4nA9 ILE 6 HB -0.00 0.18 0.12 -0.04 1.89 2.14 2k4nA9 ILE 6 HG12 0.19 0.04 -0.03 -0.04 1.49 1.64 2k4nA9 ILE 6 HG13 0.12 0.17 0.05 -0.04 1.21 1.52 2k4nA9 ILE 6 HG23 0.08 -0.01 -0.13 -0.04 0.93 0.83 2k4nA9 ILE 6 HD13 0.19 -0.02 -0.07 -0.04 0.88 0.94 2k4nA9 LYS 7 H -0.06 0.36 -0.21 -0.55 8.42 7.95 2k4nA9 LYS 7 HA -0.23 0.02 0.38 -0.75 4.32 3.73 2k4nA9 LYS 7 HB2 -0.04 0.15 0.18 -0.04 1.87 2.11 2k4nA9 LYS 7 HB3 -0.04 0.00 0.01 -0.04 1.79 1.73 2k4nA9 LYS 7 HG2 -0.74 -0.03 -0.01 -0.04 1.46 0.64 2k4nA9 LYS 7 HG3 -0.22 0.25 0.11 -0.04 1.46 1.55 2k4nA9 LYS 7 HD2 -0.03 -0.07 0.00 -0.04 1.69 1.55 2k4nA9 LYS 7 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 2k4nA9 LYS 7 HE2 -0.07 0.01 -0.08 -0.04 2.99 2.81 2k4nA9 LYS 7 HE3 -0.08 -0.04 -0.20 -0.04 2.99 2.63 2k4nA9 GLU 8 H 0.03 0.64 -0.11 -0.55 8.60 8.61 2k4nA9 GLU 8 HA 0.04 0.02 0.39 -0.75 4.29 3.99 2k4nA9 GLU 8 HB2 0.09 0.16 0.18 -0.04 2.09 2.49 2k4nA9 GLU 8 HB3 0.07 0.00 0.00 -0.04 1.99 2.02 2k4nA9 GLU 8 HG2 0.04 0.17 0.05 -0.04 2.34 2.56 2k4nA9 GLU 8 HG3 0.06 -0.06 -0.03 -0.04 2.34 2.27 2k4nA9 PHE 9 H 0.12 0.50 -0.26 -0.55 8.34 8.14 2k4nA9 PHE 9 HA -0.16 0.04 0.40 -0.75 4.62 4.15 2k4nA9 PHE 9 HB2 -0.68 0.04 0.11 -0.04 3.15 2.57 2k4nA9 PHE 9 HB3 -0.29 0.11 0.17 -0.04 3.06 3.00 2k4nA9 PHE 9 HD2 -0.33 0.01 -0.05 -0.04 7.28 6.86 2k4nA9 PHE 9 HE2 -0.09 -0.01 -0.08 -0.04 7.38 7.16 2k4nA9 PHE 9 HZ -0.06 0.01 -0.07 -0.04 7.32 7.16 2k4nA9 LEU 10 H 0.05 0.55 -0.18 -0.55 8.37 8.25 2k4nA9 LEU 10 HA -0.16 0.00 0.35 -0.75 4.35 3.79 2k4nA9 LEU 10 HB2 0.12 0.09 0.08 -0.04 1.64 1.88 2k4nA9 LEU 10 HB3 0.17 -0.06 -0.14 -0.04 1.64 1.57 2k4nA9 LEU 10 HG 0.15 0.27 0.00 -0.04 1.64 2.02 2k4nA9 LEU 10 HD13 0.11 -0.04 -0.21 -0.04 0.93 0.75 2k4nA9 LEU 10 HD23 0.16 -0.03 -0.12 -0.04 0.89 0.87 2k4nA9 GLU 11 H 0.02 0.72 -0.10 -0.55 8.60 8.69 2k4nA9 GLU 11 HA 0.03 0.05 0.56 -0.75 4.29 4.18 2k4nA9 GLU 11 HB2 0.03 0.08 0.12 -0.04 2.09 2.28 2k4nA9 GLU 11 HB3 0.03 -0.03 0.03 -0.04 1.99 1.98 2k4nA9 GLU 11 HG2 0.10 -0.02 0.02 -0.04 2.34 2.41 2k4nA9 GLU 11 HG3 0.13 0.13 0.02 -0.04 2.34 2.58 2k4nA9 ASP 12 H -0.08 0.42 -0.26 -0.55 8.40 7.93 2k4nA9 ASP 12 HA -0.05 0.02 0.45 -0.75 4.63 4.30 2k4nA9 ASP 12 HB2 -0.04 0.01 0.12 -0.04 2.71 2.76 2k4nA9 ASP 12 HB3 -0.20 0.12 0.23 -0.04 2.70 2.81 2k4nA9 ILE 13 H -0.32 0.49 -0.02 -0.55 8.25 7.85 2k4nA9 ILE 13 HA -0.14 0.06 0.43 -0.75 4.18 3.77 2k4nA9 ILE 13 HB -0.17 -0.03 0.03 -0.04 1.89 1.67 2k4nA9 ILE 13 HG12 -0.43 0.20 0.20 -0.04 1.49 1.42 2k4nA9 ILE 13 HG13 -0.16 -0.00 -0.17 -0.04 1.21 0.84 2k4nA9 ILE 13 HG23 -0.56 0.01 0.03 -0.04 0.93 0.36 2k4nA9 ILE 13 HD13 -0.30 -0.04 -0.07 -0.04 0.88 0.43 2k4nA9 GLY 14 H -0.09 0.21 -0.48 -0.55 8.43 7.52 2k4nA9 GLY 14 HA2 -0.02 0.05 0.31 -0.51 4.01 3.84 2k4nA9 GLY 14 HA3 -0.03 0.08 0.63 -0.51 4.01 4.18 2k4nA9 GLU 15 H -0.02 0.68 0.21 -0.55 8.60 8.93 2k4nA9 GLU 15 HA 0.01 0.22 0.88 -0.75 4.29 4.65 2k4nA9 GLU 15 HB2 -0.01 0.03 0.00 -0.04 2.09 2.07 2k4nA9 GLU 15 HB3 0.08 -0.05 -0.03 -0.04 1.99 1.95 2k4nA9 GLU 15 HG2 0.02 0.11 -0.10 -0.04 2.34 2.33 2k4nA9 GLU 15 HG3 0.07 -0.07 -0.00 -0.04 2.34 2.30 2k4nA9 ASP 16 H 0.06 0.14 0.15 -0.55 8.40 8.20 2k4nA9 ASP 16 HA -0.05 0.20 0.90 -0.75 4.63 4.93 2k4nA9 ASP 16 HB2 -0.02 0.08 -0.08 -0.04 2.71 2.66 2k4nA9 ASP 16 HB3 0.02 -0.05 0.11 -0.04 2.70 2.73 2k4nA9 TYR 17 H -0.31 0.25 0.16 -0.55 8.29 7.84 2k4nA9 TYR 17 HA 0.07 0.17 0.95 -0.75 4.56 5.00 2k4nA9 TYR 17 HB2 0.08 0.01 -0.13 -0.04 3.06 2.97 2k4nA9 TYR 17 HB3 0.08 0.01 -0.16 -0.04 2.98 2.87 2k4nA9 TYR 17 HD2 0.04 0.00 -0.28 -0.04 7.15 6.88 2k4nA9 TYR 17 HE2 0.03 0.03 -0.03 -0.04 6.85 6.84 2k4nA9 ILE 18 H 0.19 0.57 0.19 -0.55 8.25 8.65 2k4nA9 ILE 18 HA 0.02 0.13 0.83 -0.75 4.18 4.40 2k4nA9 ILE 18 HB 0.15 0.02 0.36 -0.04 1.89 2.37 2k4nA9 ILE 18 HG12 0.01 0.02 -0.04 -0.04 1.49 1.44 2k4nA9 ILE 18 HG13 0.07 -0.01 -0.01 -0.04 1.21 1.22 2k4nA9 ILE 18 HG23 -0.03 -0.00 -0.08 -0.04 0.93 0.77 2k4nA9 ILE 18 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.83 2k4nA9 GLU 19 H 0.06 0.27 0.13 -0.55 8.60 8.50 2k4nA9 GLU 19 HA 0.19 0.10 0.72 -0.75 4.29 4.54 2k4nA9 GLU 19 HB2 0.51 -0.02 -0.01 -0.04 2.09 2.54 2k4nA9 GLU 19 HB3 0.13 0.01 0.18 -0.04 1.99 2.27 2k4nA9 GLU 19 HG2 0.10 0.03 -0.26 -0.04 2.34 2.17 2k4nA9 GLU 19 HG3 0.15 -0.03 -0.06 -0.04 2.34 2.36 2k4nA9 LEU 20 H 0.09 0.81 0.44 -0.55 8.37 9.17 2k4nA9 LEU 20 HA 0.02 0.18 0.88 -0.75 4.35 4.67 2k4nA9 LEU 20 HB2 0.05 0.06 0.07 -0.04 1.64 1.79 2k4nA9 LEU 20 HB3 -0.01 -0.05 0.12 -0.04 1.64 1.67 2k4nA9 LEU 20 HG -0.02 0.01 -0.23 -0.04 1.64 1.36 2k4nA9 LEU 20 HD13 -0.20 -0.01 -0.04 -0.04 0.93 0.64 2k4nA9 LEU 20 HD23 -0.04 0.04 -0.08 -0.04 0.89 0.78 2k4nA9 GLU 21 H 0.00 0.16 0.12 -0.55 8.60 8.34 2k4nA9 GLU 21 HA 0.01 0.02 0.45 -0.75 4.29 4.01 2k4nA9 GLU 21 HB2 -0.01 0.01 0.20 -0.04 2.09 2.25 2k4nA9 GLU 21 HB3 -0.01 0.05 0.06 -0.04 1.99 2.06 2k4nA9 GLU 21 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 2k4nA9 GLU 21 HG3 0.00 -0.02 0.09 -0.04 2.34 2.37 2k4nA9 ASN 22 H 0.00 0.16 0.28 -0.55 8.53 8.42 2k4nA9 ASN 22 HA -0.02 -0.05 0.34 -0.75 4.76 4.28 2k4nA9 ASN 22 HB2 -0.03 0.22 -0.03 -0.04 2.88 3.00 2k4nA9 ASN 22 HB3 -0.05 0.04 0.32 -0.04 2.79 3.06 2k4nA9 ASN 22 HD21 -0.03 0.10 0.10 -0.04 7.03 7.16 2k4nA9 ASN 22 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.67 2k4nA9 GLU 23 H 0.01 0.49 -0.59 -0.55 8.60 7.96 2k4nA9 GLU 23 HA -0.07 0.37 0.98 -0.75 4.29 4.82 2k4nA9 GLU 23 HB2 0.06 -0.07 -0.11 -0.04 2.09 1.93 2k4nA9 GLU 23 HB3 0.22 -0.04 -0.07 -0.04 1.99 2.06 2k4nA9 GLU 23 HG2 -0.14 0.07 0.04 -0.04 2.34 2.26 2k4nA9 GLU 23 HG3 -0.06 0.07 -0.31 -0.04 2.34 2.00 2k4nA9 ILE 24 H -0.07 0.56 0.11 -0.55 8.25 8.30 2k4nA9 ILE 24 HA 0.13 0.33 1.09 -0.75 4.18 4.98 2k4nA9 ILE 24 HB -0.04 -0.06 0.10 -0.04 1.89 1.85 2k4nA9 ILE 24 HG12 0.03 0.05 -0.12 -0.04 1.49 1.41 2k4nA9 ILE 24 HG13 -0.02 -0.07 -0.24 -0.04 1.21 0.84 2k4nA9 ILE 24 HG23 0.07 -0.01 -0.24 -0.04 0.93 0.71 2k4nA9 ILE 24 HD13 -0.09 -0.01 -0.09 -0.04 0.88 0.65 2k4nA9 HIS 25 H 0.26 0.77 0.29 -0.55 8.41 9.18 2k4nA9 HIS 25 HA -0.00 0.33 1.03 -0.75 4.63 5.24 2k4nA9 HIS 25 HB2 0.03 -0.02 0.21 -0.04 3.26 3.44 2k4nA9 HIS 25 HB3 0.02 0.01 0.04 -0.04 3.20 3.22 2k4nA9 HIS 25 HD2 -0.02 0.05 -0.29 -0.04 6.97 6.67 2k4nA9 HIS 25 HE1 0.05 -0.01 -0.08 -0.04 7.75 7.67 2k4nA9 LEU 26 H 0.02 0.63 0.35 -0.55 8.37 8.82 2k4nA9 LEU 26 HA 0.17 0.12 0.91 -0.75 4.35 4.80 2k4nA9 LEU 26 HB2 0.22 0.03 -0.02 -0.04 1.64 1.82 2k4nA9 LEU 26 HB3 0.28 -0.02 -0.00 -0.04 1.64 1.86 2k4nA9 LEU 26 HG 0.18 0.06 -0.23 -0.04 1.64 1.60 2k4nA9 LEU 26 HD13 0.39 0.00 -0.11 -0.04 0.93 1.17 2k4nA9 LEU 26 HD23 0.22 0.01 -0.11 -0.04 0.89 0.96 2k4nA9 LYS 27 H 0.16 0.21 0.21 -0.55 8.42 8.44 2k4nA9 LYS 27 HA 0.10 0.19 0.77 -0.75 4.32 4.62 2k4nA9 LYS 27 HB2 0.12 -0.03 0.19 -0.04 1.87 2.11 2k4nA9 LYS 27 HB3 0.10 -0.01 0.10 -0.04 1.79 1.93 2k4nA9 LYS 27 HG2 0.07 0.04 0.05 -0.04 1.46 1.58 2k4nA9 LYS 27 HG3 0.09 0.06 0.09 -0.04 1.46 1.66 2k4nA9 LYS 27 HD2 0.06 -0.01 0.04 -0.04 1.69 1.74 2k4nA9 LYS 27 HD3 0.05 0.05 0.02 -0.04 1.68 1.76 2k4nA9 LYS 27 HE2 0.09 -0.11 0.08 -0.04 2.99 3.01 2k4nA9 LYS 27 HE3 0.05 0.05 0.04 -0.04 2.99 3.10 2k4nA9 PRO 28 HA 0.28 0.09 0.28 -0.51 4.44 4.58 2k4nA9 PRO 28 HB2 0.14 0.14 -0.12 -0.04 2.28 2.40 2k4nA9 PRO 28 HB3 0.16 0.04 0.01 -0.04 2.02 2.19 2k4nA9 PRO 28 HG2 0.08 0.05 0.11 -0.04 2.03 2.23 2k4nA9 PRO 28 HG3 0.07 0.02 0.11 -0.04 2.03 2.19 2k4nA9 PRO 28 HD2 0.08 0.13 0.31 -0.04 3.68 4.16 2k4nA9 PRO 28 HD3 0.07 0.13 0.32 -0.04 3.65 4.13 2k4nA9 GLU 29 H 0.13 0.13 -0.20 -0.55 8.60 8.11 2k4nA9 GLU 29 HA 0.12 0.12 0.33 -0.75 4.29 4.10 2k4nA9 GLU 29 HB2 0.10 -0.02 0.02 -0.04 2.09 2.15 2k4nA9 GLU 29 HB3 0.08 0.09 0.04 -0.04 1.99 2.16 2k4nA9 GLU 29 HG2 0.07 -0.10 0.06 -0.04 2.34 2.32 2k4nA9 GLU 29 HG3 0.05 0.06 0.02 -0.04 2.34 2.44 2k4nA9 VAL 30 H 0.20 0.24 -0.33 -0.55 8.24 7.80 2k4nA9 VAL 30 HA 0.20 0.19 0.65 -0.75 4.13 4.41 2k4nA9 VAL 30 HB 0.20 0.02 0.11 -0.04 2.12 2.41 2k4nA9 VAL 30 HG13 0.18 0.00 -0.04 -0.04 0.97 1.07 2k4nA9 VAL 30 HG23 0.12 -0.00 -0.01 -0.04 0.95 1.01 2k4nA9 PHE 31 H 0.37 0.55 -0.01 -0.55 8.34 8.70 2k4nA9 PHE 31 HA 0.22 0.01 0.30 -0.75 4.62 4.39 2k4nA9 PHE 31 HB2 0.15 -0.02 -0.18 -0.04 3.15 3.06 2k4nA9 PHE 31 HB3 0.20 0.07 -0.00 -0.04 3.06 3.29 2k4nA9 PHE 31 HD2 0.09 -0.00 -0.15 -0.04 7.28 7.17 2k4nA9 PHE 31 HE2 -0.26 0.02 -0.15 -0.04 7.38 6.96 2k4nA9 PHE 31 HZ -0.00 0.05 -0.17 -0.04 7.32 7.15 2k4nA9 TYR 32 H 0.45 0.40 -0.41 -0.55 8.29 8.18 2k4nA9 TYR 32 HA 0.29 0.04 0.28 -0.75 4.56 4.41 2k4nA9 TYR 32 HB2 0.24 0.04 0.06 -0.04 3.06 3.36 2k4nA9 TYR 32 HB3 0.17 0.11 -0.01 -0.04 2.98 3.21 2k4nA9 TYR 32 HD2 0.16 0.00 -0.08 -0.04 7.15 7.19 2k4nA9 TYR 32 HE2 0.10 0.01 -0.04 -0.04 6.85 6.87 2k4nA9 GLU 33 H 0.25 0.30 -0.41 -0.55 8.60 8.20 2k4nA9 GLU 33 HA 0.04 0.11 0.55 -0.75 4.29 4.24 2k4nA9 GLU 33 HB2 0.26 0.12 0.15 -0.04 2.09 2.59 2k4nA9 GLU 33 HB3 0.26 -0.01 0.01 -0.04 1.99 2.21 2k4nA9 GLU 33 HG2 0.19 0.00 0.01 -0.04 2.34 2.50 2k4nA9 GLU 33 HG3 0.25 0.03 0.04 -0.04 2.34 2.61 2k4nA9 VAL 34 H 0.12 0.39 -0.04 -0.55 8.24 8.16 2k4nA9 VAL 34 HA -0.19 0.05 0.37 -0.75 4.13 3.61 2k4nA9 VAL 34 HB 0.10 0.06 0.05 -0.04 2.12 2.29 2k4nA9 VAL 34 HG13 0.15 -0.01 -0.09 -0.04 0.97 0.98 2k4nA9 VAL 34 HG23 0.27 0.05 -0.04 -0.04 0.95 1.19 2k4nA9 TRP 35 H -0.13 0.67 -0.24 -0.55 7.97 7.72 2k4nA9 TRP 35 HA -0.51 0.02 0.30 -0.75 4.62 3.67 2k4nA9 TRP 35 HB2 -1.02 0.01 0.00 -0.04 3.23 2.19 2k4nA9 TRP 35 HB3 -0.40 0.13 0.05 -0.04 3.23 2.97 2k4nA9 TRP 35 HD1 -0.45 -0.04 -0.04 -0.04 7.22 6.64 2k4nA9 TRP 35 HE1 -0.12 0.54 -0.10 -0.04 10.20 10.48 2k4nA9 TRP 35 HE3 -0.27 0.08 -0.03 -0.04 7.59 7.33 2k4nA9 TRP 35 HZ2 0.04 0.05 -0.11 -0.04 7.44 7.37 2k4nA9 TRP 35 HZ3 0.04 -0.02 -0.05 -0.04 7.13 7.06 2k4nA9 TRP 35 HH2 0.09 -0.02 -0.06 -0.04 7.19 7.15 2k4nA9 LYS 36 H -0.17 0.33 -0.33 -0.55 8.42 7.69 2k4nA9 LYS 36 HA -0.63 0.06 0.51 -0.75 4.32 3.49 2k4nA9 LYS 36 HB2 -0.21 0.10 0.12 -0.04 1.87 1.84 2k4nA9 LYS 36 HB3 -0.28 -0.01 0.03 -0.04 1.79 1.49 2k4nA9 LYS 36 HG2 -0.63 -0.03 -0.03 -0.04 1.46 0.72 2k4nA9 LYS 36 HG3 -0.34 0.20 0.09 -0.04 1.46 1.37 2k4nA9 LYS 36 HD2 -0.19 0.00 0.01 -0.04 1.69 1.46 2k4nA9 LYS 36 HD3 -0.23 -0.01 -0.01 -0.04 1.68 1.40 2k4nA9 LYS 36 HE2 -0.19 -0.01 -0.02 -0.04 2.99 2.73 2k4nA9 LYS 36 HE3 -0.37 0.00 -0.01 -0.04 2.99 2.57 2k4nA9 TYR 37 H -0.15 0.45 -0.15 -0.55 8.29 7.89 2k4nA9 TYR 37 HA -0.28 0.04 0.40 -0.75 4.56 3.96 2k4nA9 TYR 37 HB2 -0.66 0.03 0.08 -0.04 3.06 2.47 2k4nA9 TYR 37 HB3 -0.48 0.06 0.16 -0.04 2.98 2.68 2k4nA9 TYR 37 HD2 -0.33 0.01 -0.08 -0.04 7.15 6.71 2k4nA9 TYR 37 HE2 -0.05 -0.04 -0.08 -0.04 6.85 6.64 2k4nA9 VAL 38 H -0.20 0.45 -0.36 -0.55 8.24 7.58 2k4nA9 VAL 38 HA -0.28 0.11 0.56 -0.75 4.13 3.76 2k4nA9 VAL 38 HB -0.14 -0.04 0.10 -0.04 2.12 2.00 2k4nA9 VAL 38 HG13 0.09 -0.02 -0.07 -0.04 0.97 0.93 2k4nA9 VAL 38 HG23 -0.38 0.05 -0.05 -0.04 0.95 0.53 2k4nA9 GLY 39 H -0.35 0.33 -0.67 -0.55 8.43 7.20 2k4nA9 GLY 39 HA2 -0.29 0.03 0.23 -0.51 4.01 3.47 2k4nA9 GLY 39 HA3 -0.25 0.10 0.55 -0.51 4.01 3.90 2k4nA9 GLU 40 H -0.61 0.31 0.09 -0.55 8.60 7.85 2k4nA9 GLU 40 HA -1.77 0.03 0.22 -0.75 4.29 2.01 2k4nA9 GLU 40 HB2 -0.54 0.14 0.02 -0.04 2.09 1.67 2k4nA9 GLU 40 HB3 -1.12 -0.05 0.06 -0.04 1.99 0.84 2k4nA9 GLU 40 HG2 -1.38 -0.05 -0.11 -0.04 2.34 0.76 2k4nA9 GLU 40 HG3 -0.64 -0.01 -0.13 -0.04 2.34 1.52 2k4nA9 PRO 41 HA -0.09 0.10 0.42 -0.51 4.44 4.36 2k4nA9 PRO 41 HB2 -0.09 0.06 -0.11 -0.04 2.28 2.10 2k4nA9 PRO 41 HB3 -0.10 0.02 0.04 -0.04 2.02 1.94 2k4nA9 PRO 41 HG2 -0.65 -0.06 -0.07 -0.04 2.03 1.20 2k4nA9 PRO 41 HG3 -0.29 0.20 -0.15 -0.04 2.03 1.74 2k4nA9 PRO 41 HD2 -0.21 -0.00 0.05 -0.04 3.68 3.48 2k4nA9 PRO 41 HD3 -0.53 0.14 -0.03 -0.04 3.65 3.19 2k4nA9 GLU 42 H 0.03 0.09 0.14 -0.55 8.60 8.31 2k4nA9 GLU 42 HA 0.15 0.08 0.54 -0.75 4.29 4.30 2k4nA9 GLU 42 HB2 0.03 -0.03 0.10 -0.04 2.09 2.15 2k4nA9 GLU 42 HB3 0.04 0.02 0.01 -0.04 1.99 2.02 2k4nA9 GLU 42 HG2 0.06 0.04 0.04 -0.04 2.34 2.43 2k4nA9 GLU 42 HG3 0.02 0.01 0.09 -0.04 2.34 2.42 2k4nA9 LEU 43 H 0.08 0.14 0.16 -0.55 8.37 8.21 2k4nA9 LEU 43 HA 0.04 0.21 0.83 -0.75 4.35 4.67 2k4nA9 LEU 43 HB2 -0.02 -0.04 0.05 -0.04 1.64 1.58 2k4nA9 LEU 43 HB3 -0.06 -0.03 -0.09 -0.04 1.64 1.41 2k4nA9 LEU 43 HG 0.16 0.19 -0.15 -0.04 1.64 1.80 2k4nA9 LEU 43 HD13 -0.66 -0.03 -0.12 -0.04 0.93 0.09 2k4nA9 LEU 43 HD23 0.24 0.01 -0.29 -0.04 0.89 0.81 2k4nA9 LYS 44 H -0.25 0.58 0.37 -0.55 8.42 8.57 2k4nA9 LYS 44 HA -0.17 0.15 0.98 -0.75 4.32 4.52 2k4nA9 LYS 44 HB2 -0.20 0.01 0.02 -0.04 1.87 1.66 2k4nA9 LYS 44 HB3 -0.70 0.01 0.10 -0.04 1.79 1.16 2k4nA9 LYS 44 HG2 -0.18 0.05 -0.28 -0.04 1.46 1.02 2k4nA9 LYS 44 HG3 -0.10 -0.01 0.07 -0.04 1.46 1.38 2k4nA9 LYS 44 HD2 -0.05 -0.00 -0.02 -0.04 1.69 1.58 2k4nA9 LYS 44 HD3 -0.06 -0.03 -0.08 -0.04 1.68 1.47 2k4nA9 LYS 44 HE2 0.02 0.01 -0.01 -0.04 2.99 2.98 2k4nA9 LYS 44 HE3 0.08 -0.02 -0.03 -0.04 2.99 2.97 2k4nA9 THR 45 H -0.16 0.17 0.20 -0.55 8.28 7.95 2k4nA9 THR 45 HA -0.06 0.20 1.16 -0.75 4.39 4.94 2k4nA9 THR 45 HB -0.23 0.03 -0.03 -0.04 4.32 4.05 2k4nA9 THR 45 HG23 -0.81 -0.01 -0.20 -0.04 1.22 0.15 2k4nA9 TYR 46 H 0.24 0.66 0.37 -0.55 8.29 9.01 2k4nA9 TYR 46 HA 0.04 0.20 0.90 -0.75 4.56 4.94 2k4nA9 TYR 46 HB2 0.06 0.01 0.04 -0.04 3.06 3.12 2k4nA9 TYR 46 HB3 0.30 0.03 -0.14 -0.04 2.98 3.14 2k4nA9 TYR 46 HD2 0.13 0.06 -0.18 -0.04 7.15 7.11 2k4nA9 TYR 46 HE2 -0.02 -0.00 -0.16 -0.04 6.85 6.63 2k4nA9 VAL 47 H 0.07 0.21 0.11 -0.55 8.24 8.09 2k4nA9 VAL 47 HA -0.18 0.22 0.93 -0.75 4.13 4.34 2k4nA9 VAL 47 HB -0.00 0.01 0.12 -0.04 2.12 2.21 2k4nA9 VAL 47 HG13 -0.03 -0.02 -0.31 -0.04 0.97 0.57 2k4nA9 VAL 47 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.72 2k4nA9 ILE 48 H -0.24 0.69 0.25 -0.55 8.25 8.41 2k4nA9 ILE 48 HA -0.00 0.17 1.00 -0.75 4.18 4.60 2k4nA9 ILE 48 HB 0.02 0.00 0.01 -0.04 1.89 1.88 2k4nA9 ILE 48 HG12 -0.00 -0.03 -0.30 -0.04 1.49 1.12 2k4nA9 ILE 48 HG13 0.03 0.05 -0.04 -0.04 1.21 1.21 2k4nA9 ILE 48 HG23 -0.16 -0.00 0.16 -0.04 0.93 0.89 2k4nA9 ILE 48 HD13 0.05 -0.01 -0.04 -0.04 0.88 0.84 2k4nA9 GLU 49 H -0.00 0.24 0.05 -0.55 8.60 8.33 2k4nA9 GLU 49 HA -0.01 0.08 0.83 -0.75 4.29 4.43 2k4nA9 GLU 49 HB2 -0.00 -0.03 -0.04 -0.04 2.09 1.97 2k4nA9 GLU 49 HB3 0.00 0.02 0.10 -0.04 1.99 2.07 2k4nA9 GLU 49 HG2 0.00 0.00 -0.38 -0.04 2.34 1.92 2k4nA9 GLU 49 HG3 -0.00 -0.02 -0.45 -0.04 2.34 1.83 2k4nA9 ASP 50 H -0.01 0.60 0.41 -0.55 8.40 8.85 2k4nA9 ASP 50 HA 0.00 0.17 0.92 -0.75 4.63 4.96 2k4nA9 ASP 50 HB2 -0.00 0.00 -0.02 -0.04 2.71 2.65 2k4nA9 ASP 50 HB3 -0.00 0.02 0.10 -0.04 2.70 2.77 2k4nA9 GLU 51 H 0.00 0.18 0.11 -0.55 8.60 8.35 2k4nA9 GLU 51 HA 0.00 0.22 0.96 -0.75 4.29 4.72 2k4nA9 GLU 51 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 2k4nA9 GLU 51 HB3 0.00 0.00 -0.20 -0.04 1.99 1.75 2k4nA9 GLU 51 HG2 0.00 -0.01 -0.28 -0.04 2.34 2.01 2k4nA9 GLU 51 HG3 0.00 -0.01 -0.20 -0.04 2.34 2.09 2k4nA9 ILE 52 H 0.00 0.63 0.30 -0.55 8.25 8.64 2k4nA9 ILE 52 HA 0.00 0.08 0.76 -0.75 4.18 4.26 2k4nA9 ILE 52 HB 0.00 -0.03 0.03 -0.04 1.89 1.86 2k4nA9 ILE 52 HG12 0.01 -0.03 -0.04 -0.04 1.49 1.38 2k4nA9 ILE 52 HG13 0.01 0.15 -0.27 -0.04 1.21 1.05 2k4nA9 ILE 52 HG23 0.01 0.02 0.05 -0.04 0.93 0.96 2k4nA9 ILE 52 HD13 0.00 -0.03 0.06 -0.04 0.88 0.87 2k4nA9 VAL 53 H 0.00 0.14 0.17 -0.55 8.24 8.00 2k4nA9 VAL 53 HA 0.01 0.06 0.71 -0.75 4.13 4.15 2k4nA9 VAL 53 HB 0.01 -0.03 0.03 -0.04 2.12 2.09 2k4nA9 VAL 53 HG13 0.01 0.06 -0.09 -0.04 0.97 0.92 2k4nA9 VAL 53 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 2k4nA9 GLU 54 H 0.02 0.13 0.13 -0.55 8.60 8.34 2k4nA9 GLU 54 HA 0.02 0.15 0.66 -0.75 4.29 4.37 2k4nA9 GLU 54 HB2 0.02 -0.01 0.07 -0.04 2.09 2.12 2k4nA9 GLU 54 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 2k4nA9 GLU 54 HG2 0.02 0.10 -0.09 -0.04 2.34 2.33 2k4nA9 GLU 54 HG3 0.02 -0.02 0.06 -0.04 2.34 2.35 2k4nA9 PRO 55 HA 0.02 -0.04 0.35 -0.51 4.44 4.27 2k4nA9 PRO 55 HB2 0.04 0.04 0.15 -0.04 2.28 2.46 2k4nA9 PRO 55 HB3 0.04 -0.01 0.10 -0.04 2.02 2.11 2k4nA9 PRO 55 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 2k4nA9 PRO 55 HG3 0.02 0.04 0.11 -0.04 2.03 2.16 2k4nA9 PRO 55 HD2 0.02 0.07 0.22 -0.04 3.68 3.95 2k4nA9 PRO 55 HD3 0.02 0.20 0.22 -0.04 3.65 4.05 2k4nA9 GLY 56 H 0.02 0.09 0.11 -0.55 8.43 8.11 2k4nA9 GLY 56 HA2 0.06 0.26 0.84 -0.51 4.01 4.66 2k4nA9 GLY 56 HA3 0.05 0.05 0.41 -0.51 4.01 4.01 2k4nA9 GLU 57 H 0.02 0.06 -0.03 -0.55 8.60 8.10 2k4nA9 GLU 57 HA -0.13 0.09 0.50 -0.75 4.29 4.00 2k4nA9 GLU 57 HB2 -0.05 -0.05 0.11 -0.04 2.09 2.05 2k4nA9 GLU 57 HB3 -0.05 -0.00 0.02 -0.04 1.99 1.92 2k4nA9 GLU 57 HG2 -0.60 0.03 -0.04 -0.04 2.34 1.69 2k4nA9 GLU 57 HG3 -0.18 0.01 0.07 -0.04 2.34 2.19 2k4nA9 TYR 58 H 0.10 -0.00 -0.18 -0.55 8.29 7.66 2k4nA9 TYR 58 HA 0.03 0.21 0.72 -0.75 4.56 4.77 2k4nA9 TYR 58 HB2 0.01 -0.01 -0.05 -0.04 3.06 2.98 2k4nA9 TYR 58 HB3 0.01 -0.03 0.14 -0.04 2.98 3.05 2k4nA9 TYR 58 HD2 0.01 -0.02 -0.04 -0.04 7.15 7.05 2k4nA9 TYR 58 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2k4nA9 ASP 59 H 0.19 0.10 0.10 -0.55 8.40 8.25 2k4nA9 ASP 59 HA 0.09 0.22 0.83 -0.75 4.63 5.01 2k4nA9 ASP 59 HB2 0.07 -0.07 0.08 -0.04 2.71 2.75 2k4nA9 ASP 59 HB3 0.02 0.16 0.04 -0.04 2.70 2.88 2k4nA9 PRO 60 HA -0.03 0.07 0.51 -0.51 4.44 4.48 2k4nA9 PRO 60 HB2 -0.14 -0.00 0.06 -0.04 2.28 2.16 2k4nA9 PRO 60 HB3 -0.07 -0.02 0.16 -0.04 2.02 2.05 2k4nA9 PRO 60 HG2 -0.29 0.14 0.12 -0.04 2.03 1.96 2k4nA9 PRO 60 HG3 -0.07 0.03 0.11 -0.04 2.03 2.07 2k4nA9 PRO 60 HD2 -0.28 0.15 0.19 -0.04 3.68 3.69 2k4nA9 PRO 60 HD3 -0.04 0.17 0.29 -0.04 3.65 4.03 2k4nA9 PRO 61 HA -0.03 0.10 0.44 -0.51 4.44 4.44 2k4nA9 PRO 61 HB2 -0.03 -0.01 -0.01 -0.04 2.28 2.19 2k4nA9 PRO 61 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 2k4nA9 PRO 61 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 2k4nA9 PRO 61 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 2k4nA9 PRO 61 HD2 -0.04 0.05 0.22 -0.04 3.68 3.87 2k4nA9 PRO 61 HD3 -0.02 0.14 0.25 -0.04 3.65 3.98 2k4nA9 GLU 62 H -0.07 0.03 -0.22 -0.55 8.60 7.80 2k4nA9 GLU 62 HA -0.04 0.18 0.76 -0.75 4.29 4.43 2k4nA9 GLU 62 HB2 -0.07 0.05 0.05 -0.04 2.09 2.08 2k4nA9 GLU 62 HB3 -0.05 -0.09 0.10 -0.04 1.99 1.91 2k4nA9 GLU 62 HG2 -0.03 0.04 -0.01 -0.04 2.34 2.30 2k4nA9 GLU 62 HG3 -0.04 -0.03 -0.05 -0.04 2.34 2.19 2k4nA9 MET 63 H -0.05 0.11 0.10 -0.55 8.47 8.08 2k4nA9 MET 63 HA -0.09 0.25 0.54 -0.75 4.52 4.46 2k4nA9 MET 63 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.16 2k4nA9 MET 63 HB3 0.01 0.01 0.17 -0.04 2.03 2.18 2k4nA9 MET 63 HG2 -0.02 -0.03 -0.01 -0.04 2.63 2.53 2k4nA9 MET 63 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.52 2k4nA9 MET 63 HE3 0.03 -0.01 0.00 -0.04 2.10 2.08 2k4nA9 LYS 64 H -0.14 0.10 -0.53 -0.55 8.42 7.29 2k4nA9 LYS 64 HA 0.01 0.20 0.95 -0.75 4.32 4.73 2k4nA9 LYS 64 HB2 -0.04 -0.04 -0.04 -0.04 1.87 1.70 2k4nA9 LYS 64 HB3 0.00 0.08 -0.01 -0.04 1.79 1.82 2k4nA9 LYS 64 HG2 0.00 0.11 -0.17 -0.04 1.46 1.35 2k4nA9 LYS 64 HG3 -0.02 -0.15 -0.17 -0.04 1.46 1.08 2k4nA9 LYS 64 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 2k4nA9 LYS 64 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 2k4nA9 LYS 64 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2k4nA9 LYS 64 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 2k4nA9 TYR 65 H 0.18 0.17 0.16 -0.55 8.29 8.25 2k4nA9 TYR 65 HA 0.01 0.18 0.94 -0.75 4.56 4.93 2k4nA9 TYR 65 HB2 0.00 -0.03 0.09 -0.04 3.06 3.09 2k4nA9 TYR 65 HB3 0.00 0.07 0.07 -0.04 2.98 3.08 2k4nA9 TYR 65 HD2 0.01 -0.01 -0.02 -0.04 7.15 7.09 2k4nA9 TYR 65 HE2 0.01 0.03 -0.05 -0.04 6.85 6.79 2k4nA9 THR 66 H 0.10 0.13 0.12 -0.55 8.28 8.08 2k4nA9 THR 66 HA 0.05 0.13 0.61 -0.75 4.39 4.42 2k4nA9 THR 66 HB 0.03 -0.04 0.17 -0.04 4.32 4.44 2k4nA9 THR 66 HG23 0.01 0.00 -0.05 -0.04 1.22 1.15 2k4nA9 ASN 67 H 0.03 0.08 0.15 -0.55 8.53 8.24 2k4nA9 ASN 67 HA 0.03 0.16 0.70 -0.75 4.76 4.89 2k4nA9 ASN 67 HB2 0.02 0.02 0.05 -0.04 2.88 2.92 2k4nA9 ASN 67 HB3 0.01 -0.02 0.14 -0.04 2.79 2.88 2k4nA9 ASN 67 HD21 0.02 -0.02 0.06 -0.04 7.03 7.05 2k4nA9 ASN 67 HD22 0.02 0.03 0.01 -0.04 7.74 7.76 2k4nA9 VAL 68 H 0.01 0.08 0.13 -0.55 8.24 7.92 2k4nA9 VAL 68 HA 0.02 0.11 0.52 -0.75 4.13 4.02 2k4nA9 VAL 68 HB 0.01 -0.03 -0.07 -0.04 2.12 1.98 2k4nA9 VAL 68 HG13 0.01 0.02 -0.24 -0.04 0.97 0.71 2k4nA9 VAL 68 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 2k4nA9 LYS 69 H 0.01 0.47 0.19 -0.55 8.42 8.53 2k4nA9 LYS 69 HA 0.01 0.11 0.77 -0.75 4.32 4.45 2k4nA9 LYS 69 HB2 0.01 0.02 0.11 -0.04 1.87 1.96 2k4nA9 LYS 69 HB3 0.01 -0.04 0.12 -0.04 1.79 1.84 2k4nA9 LYS 69 HG2 0.01 0.05 -0.04 -0.04 1.46 1.43 2k4nA9 LYS 69 HG3 0.01 0.01 -0.00 -0.04 1.46 1.43 2k4nA9 LYS 69 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 2k4nA9 LYS 69 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2k4nA9 LYS 69 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2k4nA9 LYS 69 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2k4nA9 LYS 70 H 0.01 0.18 0.15 -0.55 8.42 8.21 2k4nA9 LYS 70 HA 0.00 0.10 0.59 -0.75 4.32 4.27 2k4nA9 LYS 70 HB2 0.00 -0.00 0.10 -0.04 1.87 1.93 2k4nA9 LYS 70 HB3 0.00 -0.01 -0.13 -0.04 1.79 1.61 2k4nA9 LYS 70 HG2 0.00 0.00 -0.17 -0.04 1.46 1.25 2k4nA9 LYS 70 HG3 0.01 0.04 -0.11 -0.04 1.46 1.36 2k4nA9 LYS 70 HD2 0.01 0.01 -0.02 -0.04 1.69 1.64 2k4nA9 LYS 70 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.55 2k4nA9 LYS 70 HE2 0.00 0.00 -0.04 -0.04 2.99 2.92 2k4nA9 LYS 70 HE3 0.00 0.00 -0.07 -0.04 2.99 2.88 2k4nA9 VAL 71 H 0.00 0.80 0.35 -0.55 8.24 8.85 2k4nA9 VAL 71 HA 0.00 0.13 0.85 -0.75 4.13 4.35 2k4nA9 VAL 71 HB -0.00 -0.00 -0.02 -0.04 2.12 2.06 2k4nA9 VAL 71 HG13 0.00 0.01 -0.16 -0.04 0.97 0.78 2k4nA9 VAL 71 HG23 -0.00 -0.01 0.10 -0.04 0.95 0.99 2k4nA9 LYS 72 H -0.00 0.20 0.06 -0.55 8.42 8.12 2k4nA9 LYS 72 HA -0.02 0.03 0.59 -0.75 4.32 4.17 2k4nA9 LYS 72 HB2 -0.00 0.02 0.12 -0.04 1.87 1.96 2k4nA9 LYS 72 HB3 -0.02 -0.00 -0.14 -0.04 1.79 1.59 2k4nA9 LYS 72 HG2 -0.01 -0.01 -0.11 -0.04 1.46 1.30 2k4nA9 LYS 72 HG3 -0.00 -0.00 -0.09 -0.04 1.46 1.33 2k4nA9 LYS 72 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 2k4nA9 LYS 72 HD3 -0.00 -0.00 -0.07 -0.04 1.68 1.56 2k4nA9 LYS 72 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 2k4nA9 LYS 72 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 2k4nA9 ILE 73 H -0.04 0.60 0.23 -0.55 8.25 8.49 2k4nA9 ILE 73 HA -0.02 0.09 0.86 -0.75 4.18 4.35 2k4nA9 ILE 73 HB -0.06 0.11 0.30 -0.04 1.89 2.20 2k4nA9 ILE 73 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.38 2k4nA9 ILE 73 HG13 -0.02 0.11 0.06 -0.04 1.21 1.32 2k4nA9 ILE 73 HG23 -0.03 -0.03 -0.09 -0.04 0.93 0.74 2k4nA9 ILE 73 HD13 -0.01 -0.01 0.03 -0.04 0.88 0.85 2k4nA9 LYS 74 H -0.01 0.21 0.15 -0.55 8.42 8.21 2k4nA9 LYS 74 HA -0.14 0.23 0.82 -0.75 4.32 4.48 2k4nA9 LYS 74 HB2 -0.01 0.03 -0.00 -0.04 1.87 1.85 2k4nA9 LYS 74 HB3 0.07 -0.06 0.17 -0.04 1.79 1.92 2k4nA9 LYS 74 HG2 -0.06 -0.04 -0.22 -0.04 1.46 1.11 2k4nA9 LYS 74 HG3 -0.08 0.05 -0.13 -0.04 1.46 1.25 2k4nA9 LYS 74 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 2k4nA9 LYS 74 HD3 0.12 -0.03 -0.05 -0.04 1.68 1.68 2k4nA9 LYS 74 HE2 -0.38 -0.02 -0.09 -0.04 2.99 2.45 2k4nA9 LYS 74 HE3 -0.13 0.02 -0.09 -0.04 2.99 2.75 2k4nA9 LYS 75 H -0.34 0.75 0.47 -0.55 8.42 8.74 2k4nA9 LYS 75 HA 0.03 -0.29 1.19 -0.75 4.32 4.50 2k4nA9 LYS 75 HB2 -0.46 0.07 0.06 -0.04 1.87 1.50 2k4nA9 LYS 75 HB3 0.04 0.13 0.09 -0.04 1.79 2.01 2k4nA9 LYS 75 HG2 -0.02 -0.19 0.01 -0.04 1.46 1.23 2k4nA9 LYS 75 HG3 -0.14 0.03 -0.31 -0.04 1.46 1.00 2k4nA9 LYS 75 HD2 -0.02 0.06 -0.07 -0.04 1.69 1.62 2k4nA9 LYS 75 HD3 0.08 -0.01 -0.13 -0.04 1.68 1.57 2k4nA9 LYS 75 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.91 2k4nA9 LYS 75 HE3 0.05 0.04 -0.04 -0.04 2.99 3.00 2k4nA9 VAL 76 H 0.04 0.73 0.46 -0.55 8.24 8.91 2k4nA9 VAL 76 HA 0.01 0.25 1.12 -0.75 4.13 4.76 2k4nA9 VAL 76 HB -0.01 -0.08 -0.15 -0.04 2.12 1.83 2k4nA9 VAL 76 HG13 -0.18 0.00 -0.16 -0.04 0.97 0.59 2k4nA9 VAL 76 HG23 -0.13 0.03 -0.22 -0.04 0.95 0.58 2k4nA9 TYR 77 H -0.19 0.81 0.41 -0.55 8.29 8.78 2k4nA9 TYR 77 HA -0.10 0.29 0.78 -0.75 4.56 4.77 2k4nA9 TYR 77 HB2 -0.21 -0.00 -0.20 -0.04 3.06 2.62 2k4nA9 TYR 77 HB3 -0.14 -0.07 -0.24 -0.04 2.98 2.48 2k4nA9 TYR 77 HD2 -0.01 -0.05 -0.32 -0.04 7.15 6.74 2k4nA9 TYR 77 HE2 -0.03 -0.02 -0.24 -0.04 6.85 6.52 2k4nA9 PHE 78 H -0.09 0.44 0.31 -0.55 8.34 8.45 2k4nA9 PHE 78 HA -0.07 0.14 0.71 -0.75 4.62 4.65 2k4nA9 PHE 78 HB2 0.06 0.08 0.08 -0.04 3.15 3.34 2k4nA9 PHE 78 HB3 0.09 0.06 -0.06 -0.04 3.06 3.11 2k4nA9 PHE 78 HD2 0.21 0.05 -0.24 -0.04 7.28 7.25 2k4nA9 PHE 78 HE2 0.33 -0.04 -0.13 -0.04 7.38 7.51 2k4nA9 PHE 78 HZ 0.14 -0.03 -0.11 -0.04 7.32 7.28 2k4nA9 GLU 79 H 0.19 0.22 0.15 -0.55 8.60 8.61 2k4nA9 GLU 79 HA 0.01 0.18 0.83 -0.75 4.29 4.56 2k4nA9 GLU 79 HB2 0.09 0.02 0.10 -0.04 2.09 2.26 2k4nA9 GLU 79 HB3 0.06 0.04 -0.04 -0.04 1.99 2.01 2k4nA9 GLU 79 HG2 0.18 0.01 -0.19 -0.04 2.34 2.30 2k4nA9 GLU 79 HG3 0.16 -0.06 -0.07 -0.04 2.34 2.33 2k4nA9 THR 80 H -0.01 0.74 0.33 -0.55 8.28 8.80 2k4nA9 THR 80 HA 0.16 0.26 0.62 -0.75 4.39 4.67 2k4nA9 THR 80 HB 0.07 -0.12 0.17 -0.04 4.32 4.40 2k4nA9 THR 80 HG23 0.07 0.06 -0.06 -0.04 1.22 1.26 2k4nA9 LEU 81 H 0.06 0.26 0.22 -0.55 8.37 8.36 2k4nA9 LEU 81 HA 0.03 0.19 0.49 -0.75 4.35 4.30 2k4nA9 LEU 81 HB2 0.02 0.00 0.20 -0.04 1.64 1.82 2k4nA9 LEU 81 HB3 0.02 0.02 0.16 -0.04 1.64 1.80 2k4nA9 LEU 81 HG 0.02 0.01 0.08 -0.04 1.64 1.71 2k4nA9 LEU 81 HD13 0.03 0.06 0.13 -0.04 0.93 1.12 2k4nA9 LEU 81 HD23 0.01 0.02 0.07 -0.04 0.89 0.95 2k4nA9 ASP 82 H 0.02 -0.06 -0.36 -0.55 8.40 7.46 2k4nA9 ASP 82 HA 0.01 0.25 0.63 -0.75 4.63 4.77 2k4nA9 ASP 82 HB2 0.00 -0.08 0.05 -0.04 2.71 2.64 2k4nA9 ASP 82 HB3 0.01 0.10 0.16 -0.04 2.70 2.92 2k4nA9 ASN 83 H 0.01 0.35 -0.53 -0.55 8.53 7.81 2k4nA9 ASN 83 HA 0.00 0.11 0.23 -0.75 4.76 4.35 2k4nA9 ASN 83 HB2 0.00 0.01 -0.20 -0.04 2.88 2.65 2k4nA9 ASN 83 HB3 -0.01 0.18 0.24 -0.04 2.79 3.16 2k4nA9 ASN 83 HD21 -0.01 0.01 0.04 -0.04 7.03 7.03 2k4nA9 ASN 83 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.71 2k4nA9 VAL 84 H -0.01 -0.13 -0.28 -0.55 8.24 7.27 2k4nA9 VAL 84 HA -0.04 0.31 0.87 -0.75 4.13 4.51 2k4nA9 VAL 84 HB -0.03 -0.16 0.01 -0.04 2.12 1.90 2k4nA9 VAL 84 HG13 -0.05 -0.02 -0.33 -0.04 0.97 0.53 2k4nA9 VAL 84 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.78 2k4nA9 ARG 85 H -0.10 0.86 0.25 -0.55 8.46 8.92 2k4nA9 ARG 85 HA -0.14 0.29 1.05 -0.75 4.34 4.79 2k4nA9 ARG 85 HB2 -0.23 0.06 0.19 -0.04 1.90 1.88 2k4nA9 ARG 85 HB3 -0.21 -0.02 -0.10 -0.04 1.80 1.43 2k4nA9 ARG 85 HG2 0.01 -0.03 -0.22 -0.04 1.67 1.38 2k4nA9 ARG 85 HG3 -0.09 0.08 -0.16 -0.04 1.67 1.46 2k4nA9 ARG 85 HD2 -0.29 0.02 -0.04 -0.04 3.22 2.88 2k4nA9 ARG 85 HD3 -0.50 -0.03 -0.12 -0.04 3.22 2.53 2k4nA9 VAL 86 H -0.49 0.61 0.33 -0.55 8.24 8.14 2k4nA9 VAL 86 HA -0.20 0.21 0.99 -0.75 4.13 4.37 2k4nA9 VAL 86 HB -1.18 -0.02 0.21 -0.04 2.12 1.09 2k4nA9 VAL 86 HG13 0.13 0.01 -0.10 -0.04 0.97 0.97 2k4nA9 VAL 86 HG23 -0.24 -0.01 -0.04 -0.04 0.95 0.61 2k4nA9 VAL 87 H -0.31 0.48 0.23 -0.55 8.24 8.09 2k4nA9 VAL 87 HA -0.14 0.26 0.95 -0.75 4.13 4.44 2k4nA9 VAL 87 HB -1.29 -0.06 0.01 -0.04 2.12 0.74 2k4nA9 VAL 87 HG13 0.03 -0.00 -0.14 -0.04 0.97 0.82 2k4nA9 VAL 87 HG23 -0.44 0.03 -0.20 -0.04 0.95 0.31 2k4nA9 THR 88 H -0.19 0.96 0.48 -0.55 8.28 8.98 2k4nA9 THR 88 HA -0.13 0.16 0.70 -0.75 4.39 4.38 2k4nA9 THR 88 HB -0.99 0.02 -0.06 -0.04 4.32 3.25 2k4nA9 THR 88 HG23 -0.11 0.05 -0.01 -0.04 1.22 1.10 2k4nA9 ASP 89 H -0.02 0.20 0.21 -0.55 8.40 8.24 2k4nA9 ASP 89 HA 0.02 0.08 0.68 -0.75 4.63 4.66 2k4nA9 ASP 89 HB2 0.03 0.12 0.19 -0.04 2.71 3.01 2k4nA9 ASP 89 HB3 0.04 -0.06 0.22 -0.04 2.70 2.86 2k4nA9 TYR 90 H 0.12 0.32 0.50 -0.55 8.29 8.68 2k4nA9 TYR 90 HA 0.06 0.12 0.40 -0.75 4.56 4.39 2k4nA9 TYR 90 HB2 -0.02 -0.05 -0.13 -0.04 3.06 2.82 2k4nA9 TYR 90 HB3 -0.00 0.25 0.01 -0.04 2.98 3.20 2k4nA9 TYR 90 HD2 0.00 0.00 -0.10 -0.04 7.15 7.01 2k4nA9 TYR 90 HE2 0.07 0.04 -0.07 -0.04 6.85 6.85 2k4nA9 SER 91 H 0.08 0.13 0.06 -0.55 8.46 8.18 2k4nA9 SER 91 HA -0.07 0.17 0.47 -0.75 4.49 4.31 2k4nA9 SER 91 HB2 0.03 0.07 0.16 -0.04 3.95 4.17 2k4nA9 SER 91 HB3 0.01 -0.04 0.09 -0.04 3.93 3.95 2k4nA9 GLU 92 H 0.03 0.03 -0.19 -0.55 8.60 7.92 2k4nA9 GLU 92 HA -0.01 0.15 0.52 -0.75 4.29 4.20 2k4nA9 GLU 92 HB2 0.06 0.03 0.11 -0.04 2.09 2.25 2k4nA9 GLU 92 HB3 0.04 0.02 0.06 -0.04 1.99 2.06 2k4nA9 GLU 92 HG2 0.01 0.07 0.02 -0.04 2.34 2.41 2k4nA9 GLU 92 HG3 0.02 -0.07 0.06 -0.04 2.34 2.32 2k4nA9 PHE 93 H 0.12 0.35 -0.25 -0.55 8.34 8.01 2k4nA9 PHE 93 HA -0.00 0.03 0.43 -0.75 4.62 4.33 2k4nA9 PHE 93 HB2 0.00 0.05 0.07 -0.04 3.15 3.23 2k4nA9 PHE 93 HB3 -0.14 0.07 0.15 -0.04 3.06 3.10 2k4nA9 PHE 93 HD2 0.03 -0.00 -0.07 -0.04 7.28 7.19 2k4nA9 PHE 93 HE2 -0.08 0.01 -0.10 -0.04 7.38 7.18 2k4nA9 PHE 93 HZ -1.18 0.05 -0.08 -0.04 7.32 6.07 2k4nA9 GLN 94 H -0.16 0.59 -0.15 -0.55 8.47 8.21 2k4nA9 GLN 94 HA -0.33 0.05 0.44 -0.75 4.36 3.76 2k4nA9 GLN 94 HB2 -0.25 0.08 0.18 -0.04 2.15 2.12 2k4nA9 GLN 94 HB3 -0.17 0.01 0.01 -0.04 2.02 1.82 2k4nA9 GLN 94 HG2 -0.86 0.03 0.06 -0.04 2.40 1.59 2k4nA9 GLN 94 HG3 -0.52 -0.03 0.00 -0.04 2.39 1.81 2k4nA9 GLN 94 HE21 -0.17 -0.01 -0.04 -0.04 6.97 6.70 2k4nA9 GLN 94 HE22 0.03 0.02 -0.04 -0.04 7.69 7.66 2k4nA9 LYS 95 H -0.12 0.31 -0.42 -0.55 8.42 7.64 2k4nA9 LYS 95 HA -0.10 0.08 0.49 -0.75 4.32 4.04 2k4nA9 LYS 95 HB2 -0.06 0.10 0.16 -0.04 1.87 2.03 2k4nA9 LYS 95 HB3 -0.05 0.10 0.17 -0.04 1.79 1.97 2k4nA9 LYS 95 HG2 -0.03 -0.04 0.00 -0.04 1.46 1.35 2k4nA9 LYS 95 HG3 -0.05 -0.01 -0.08 -0.04 1.46 1.28 2k4nA9 LYS 95 HD2 -0.06 0.01 0.08 -0.04 1.69 1.68 2k4nA9 LYS 95 HD3 -0.04 -0.00 0.02 -0.04 1.68 1.62 2k4nA9 LYS 95 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2k4nA9 LYS 95 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 2k4nA9 ILE 96 H -0.16 0.44 -0.26 -0.55 8.25 7.73 2k4nA9 ILE 96 HA -0.15 0.05 0.53 -0.75 4.18 3.85 2k4nA9 ILE 96 HB -0.31 0.21 0.18 -0.04 1.89 1.93 2k4nA9 ILE 96 HG12 -0.06 -0.03 0.00 -0.04 1.49 1.35 2k4nA9 ILE 96 HG13 -0.05 0.31 0.08 -0.04 1.21 1.51 2k4nA9 ILE 96 HG23 -0.38 -0.01 -0.08 -0.04 0.93 0.42 2k4nA9 ILE 96 HD13 0.08 -0.05 -0.24 -0.04 0.88 0.63 2k4nA9 LEU 97 H -0.35 0.46 -0.16 -0.55 8.37 7.77 2k4nA9 LEU 97 HA -0.24 -0.01 0.49 -0.75 4.35 3.84 2k4nA9 LEU 97 HB2 -0.21 0.20 0.14 -0.04 1.64 1.73 2k4nA9 LEU 97 HB3 -0.13 -0.02 0.12 -0.04 1.64 1.57 2k4nA9 LEU 97 HG -0.80 0.25 0.05 -0.04 1.64 1.10 2k4nA9 LEU 97 HD13 -0.27 -0.01 -0.04 -0.04 0.93 0.57 2k4nA9 LEU 97 HD23 -0.31 -0.03 -0.02 -0.04 0.89 0.50 2k4nA9 LYS 98 H -0.14 0.26 -0.59 -0.55 8.42 7.39 2k4nA9 LYS 98 HA -0.06 0.09 0.58 -0.75 4.32 4.17 2k4nA9 LYS 98 HB2 -0.08 0.17 0.16 -0.04 1.87 2.08 2k4nA9 LYS 98 HB3 -0.05 -0.03 0.04 -0.04 1.79 1.71 2k4nA9 LYS 98 HG2 -0.08 -0.01 0.00 -0.04 1.46 1.33 2k4nA9 LYS 98 HG3 -0.11 0.25 0.06 -0.04 1.46 1.62 2k4nA9 LYS 98 HD2 -0.08 -0.05 -0.00 -0.04 1.69 1.52 2k4nA9 LYS 98 HD3 -0.06 -0.01 0.00 -0.04 1.68 1.57 2k4nA9 LYS 98 HE2 -0.15 0.02 -0.03 -0.04 2.99 2.80 2k4nA9 LYS 98 HE3 -0.13 -0.03 -0.09 -0.04 2.99 2.71 2k4nA9 LYS 99 H -0.11 0.24 -0.23 -0.55 8.42 7.76 2k4nA9 LYS 99 HA -0.05 0.04 0.52 -0.75 4.32 4.07 2k4nA9 LYS 99 HB2 -0.12 0.15 0.24 -0.04 1.87 2.10 2k4nA9 LYS 99 HB3 -0.06 -0.04 0.03 -0.04 1.79 1.67 2k4nA9 LYS 99 HG2 -0.05 -0.01 0.06 -0.04 1.46 1.41 2k4nA9 LYS 99 HG3 -0.09 0.02 0.14 -0.04 1.46 1.48 2k4nA9 LYS 99 HD2 -0.07 -0.01 0.04 -0.04 1.69 1.61 2k4nA9 LYS 99 HD3 -0.04 -0.00 0.02 -0.04 1.68 1.62 2k4nA9 LYS 99 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.90 2k4nA9 LYS 99 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.90 2k4nA9 ARG 100 H -0.11 0.32 -0.12 -0.55 8.46 7.99 2k4nA9 ARG 100 HA -0.03 0.10 0.42 -0.75 4.34 4.07 2k4nA9 ARG 100 HB2 -0.06 -0.04 -0.04 -0.04 1.90 1.71 2k4nA9 ARG 100 HB3 -0.02 -0.01 0.01 -0.04 1.80 1.74 2k4nA9 ARG 100 HG2 -0.12 -0.03 -0.04 -0.04 1.67 1.44 2k4nA9 ARG 100 HG3 -0.25 0.20 0.08 -0.04 1.67 1.66 2k4nA9 ARG 100 HD2 -0.45 -0.03 -0.03 -0.04 3.22 2.67 2k4nA9 ARG 100 HD3 -0.11 -0.02 -0.03 -0.04 3.22 3.01 2k4nA9 GLY 101 H -0.05 0.21 -0.26 -0.55 8.43 7.79 2k4nA9 GLY 101 HA2 0.00 0.07 0.31 -0.51 4.01 3.89 2k4nA9 GLY 101 HA3 0.02 0.10 0.65 -0.51 4.01 4.27 2k4nA9 THR 102 H -0.03 0.39 0.19 -0.55 8.28 8.29 2k4nA9 THR 102 HA 0.05 0.03 0.42 -0.75 4.39 4.13 2k4nA9 THR 102 HB 0.00 0.01 0.21 -0.04 4.32 4.49 2k4nA9 THR 102 HG23 0.14 -0.07 -0.04 -0.04 1.22 1.21 2k4nA9 LYS 103 H 0.03 0.15 0.22 -0.55 8.42 8.27 2k4nA9 LYS 103 HA -0.06 0.29 0.31 -0.75 4.32 4.10 2k4nA9 LYS 103 HB2 0.05 -0.06 0.06 -0.04 1.87 1.88 2k4nA9 LYS 103 HB3 0.06 -0.02 0.13 -0.04 1.79 1.92 2k4nA9 LYS 103 HG2 0.03 0.08 0.02 -0.04 1.46 1.55 2k4nA9 LYS 103 HG3 0.03 0.08 0.15 -0.04 1.46 1.68 2k4nA9 LYS 103 HD2 0.04 -0.06 0.03 -0.04 1.69 1.67 2k4nA9 LYS 103 HD3 0.05 -0.03 0.03 -0.04 1.68 1.70 2k4nA9 LYS 103 HE2 0.04 0.03 0.05 -0.04 2.99 3.06 2k4nA9 LYS 103 HE3 0.04 -0.06 0.03 -0.04 2.99 2.95 2k4nA9 LEU 104 H 0.03 -0.00 -0.64 -0.55 8.37 7.21 2k4nA9 LEU 104 HA 0.07 0.09 0.46 -0.75 4.35 4.22 2k4nA9 LEU 104 HB2 0.11 -0.01 -0.03 -0.04 1.64 1.66 2k4nA9 LEU 104 HB3 0.11 0.01 0.01 -0.04 1.64 1.73 2k4nA9 LEU 104 HG 0.10 -0.07 -0.03 -0.04 1.64 1.60 2k4nA9 LEU 104 HD13 0.20 0.01 -0.03 -0.04 0.93 1.07 2k4nA9 LEU 104 HD23 0.07 0.02 -0.05 -0.04 0.89 0.89 2k4nA9 GLU 105 H -0.11 0.34 -0.22 -0.55 8.60 8.07 2k4nA9 GLU 105 HA -0.27 0.11 0.69 -0.75 4.29 4.06 2k4nA9 GLU 105 HB2 -0.17 0.03 -0.03 -0.04 2.09 1.89 2k4nA9 GLU 105 HB3 -0.69 -0.06 0.03 -0.04 1.99 1.23 2k4nA9 GLU 105 HG2 -0.09 0.09 -0.03 -0.04 2.34 2.26 2k4nA9 GLU 105 HG3 -0.02 -0.05 -0.30 -0.04 2.34 1.93 2k4nA9 HIS 106 H -0.42 0.06 0.06 -0.55 8.41 7.57 2k4nA9 HIS 106 HA -0.07 -0.10 0.41 -0.75 4.63 4.11 2k4nA9 HIS 106 HB2 -0.13 0.22 0.02 -0.04 3.26 3.34 2k4nA9 HIS 106 HB3 -0.09 0.05 0.06 -0.04 3.20 3.18 2k4nA9 HIS 106 HD2 -0.08 0.08 -0.17 -0.04 6.97 6.75 2k4nA9 HIS 106 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.69 2k4nA9 HIS 107 H 0.07 0.01 0.10 -0.55 8.41 8.04 2k4nA9 HIS 107 HA -0.09 0.28 0.57 -0.75 4.63 4.63 2k4nA9 HIS 107 HB2 0.03 -0.07 0.01 -0.04 3.26 3.19 2k4nA9 HIS 107 HB3 -0.08 0.02 0.05 -0.04 3.20 3.14 2k4nA9 HIS 107 HD2 0.01 -0.09 -0.04 -0.04 6.97 6.81 2k4nA9 HIS 107 HE1 -0.00 0.08 -0.03 -0.04 7.75 7.76 2k4nA9 HIS 108 H 0.14 -0.05 -0.01 -0.55 8.41 7.94 2k4nA9 HIS 108 HA -0.05 0.22 0.92 -0.75 4.63 4.96 2k4nA9 HIS 108 HB2 0.02 -0.06 0.06 -0.04 3.26 3.25 2k4nA9 HIS 108 HB3 0.03 0.03 -0.11 -0.04 3.20 3.11 2k4nA9 HIS 108 HD2 0.05 -0.08 -0.10 -0.04 6.97 6.80 2k4nA9 HIS 108 HE1 0.03 0.00 -0.02 -0.04 7.75 7.71 2k4nA9 HIS 109 H 0.06 0.17 0.03 -0.55 8.41 8.12 2k4nA9 HIS 109 HA -0.03 0.19 0.63 -0.75 4.63 4.66 2k4nA9 HIS 109 HB2 -0.06 -0.04 0.17 -0.04 3.26 3.29 2k4nA9 HIS 109 HB3 -0.14 0.02 0.02 -0.04 3.20 3.06 2k4nA9 HIS 109 HD2 -0.04 0.02 -0.06 -0.04 6.97 6.85 2k4nA9 HIS 109 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 2k4nA9 HIS 110 H 0.07 0.34 0.10 -0.55 8.41 8.38 2k4nA9 HIS 110 HA -0.08 0.05 0.65 -0.75 4.63 4.51 2k4nA9 HIS 110 HB2 -0.00 -0.03 -0.03 -0.04 3.26 3.16 2k4nA9 HIS 110 HB3 -0.03 0.05 0.08 -0.04 3.20 3.26 2k4nA9 HIS 110 HD2 0.01 -0.00 -0.01 -0.04 6.97 6.91 2k4nA9 HIS 110 HE1 0.02 0.01 -0.05 -0.04 7.75 7.68 2k4nA9 HIS 111 H -0.43 0.10 0.06 -0.55 8.41 7.59 2k4nA9 HIS 111 HA -0.06 0.24 0.56 -0.75 4.63 4.61 2k4nA9 HIS 111 HB2 -0.16 -0.01 0.09 -0.04 3.26 3.14 2k4nA9 HIS 111 HB3 -0.08 0.02 0.05 -0.04 3.20 3.15 2k4nA9 HIS 111 HD2 -0.02 0.02 -0.08 -0.04 6.97 6.84 2k4nA9 HIS 111 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68