============================================================================= 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 77.727 0.832 -3.957 -99.200 -91.000 TYR 17 0.840 86.263 -0.057 -10.968 -99.200 -91.000 HIS 25 0.900 95.869 -0.366 -6.193 -99.200 -91.000 PHE 31 1.000 88.799 -0.310 1.532 -99.200 -91.000 TYR 32 0.840 83.550 6.080 5.964 -99.200 -91.000 TRP 35 1.040 85.368 -2.669 6.018 -99.200 -91.000 TRP6 35 1.020 84.781 -1.664 8.070 -99.200 -91.000 TYR 37 0.840 76.963 -3.246 -1.571 -99.200 -91.000 TYR 46 0.840 99.680 -3.656 0.278 -99.200 -91.000 TYR 58 0.840 109.222 17.048 -12.572 -99.200 -91.000 TYR 65 0.840 130.385 10.492 -3.598 -99.200 -91.000 TYR 77 0.840 95.546 -7.143 0.143 -99.200 -91.000 PHE 78 1.000 86.968 -5.503 -0.087 -99.200 -91.000 TYR 90 0.840 94.773 0.343 8.215 -99.200 -91.000 PHE 93 1.000 89.245 2.145 6.113 -99.200 -91.000 HIS 106 0.900 93.952 -6.136 15.095 -99.200 -91.000 HIS 107 0.900 94.125 1.703 18.769 -99.200 -91.000 HIS 108 0.900 88.743 -2.290 24.121 -99.200 -91.000 HIS 109 0.900 89.641 -9.137 20.023 -99.200 -91.000 HIS 110 0.900 96.430 -6.830 23.320 -99.200 -91.000 HIS 111 0.900 97.627 -10.922 17.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4nA13 MET 1 HA -0.00 -0.06 0.22 -0.75 4.52 3.92 2k4nA13 MET 1 HB2 0.01 -0.09 0.09 -0.04 2.15 2.11 2k4nA13 MET 1 HB3 -0.05 0.09 0.07 -0.04 2.03 2.09 2k4nA13 MET 1 HG2 0.06 -0.02 -0.34 -0.04 2.63 2.30 2k4nA13 MET 1 HG3 0.01 0.02 -0.05 -0.04 2.56 2.50 2k4nA13 MET 1 HE3 0.16 -0.02 -0.07 -0.04 2.10 2.14 2k4nA13 ASN 2 H 0.02 0.11 0.14 -0.55 8.53 8.25 2k4nA13 ASN 2 HA 0.03 0.10 0.84 -0.75 4.76 4.98 2k4nA13 ASN 2 HB2 0.03 -0.00 0.14 -0.04 2.88 3.00 2k4nA13 ASN 2 HB3 0.03 -0.16 0.18 -0.04 2.79 2.79 2k4nA13 ASN 2 HD21 0.02 -0.11 0.05 -0.04 7.03 6.95 2k4nA13 ASN 2 HD22 0.01 0.12 -0.01 -0.04 7.74 7.82 2k4nA13 SER 3 H 0.03 0.16 0.21 -0.55 8.46 8.31 2k4nA13 SER 3 HA 0.04 0.19 0.51 -0.75 4.49 4.47 2k4nA13 SER 3 HB2 0.01 -0.01 0.13 -0.04 3.95 4.03 2k4nA13 SER 3 HB3 0.02 0.04 0.06 -0.04 3.93 4.00 2k4nA13 GLU 4 H 0.03 0.05 -0.16 -0.55 8.60 7.97 2k4nA13 GLU 4 HA 0.03 0.12 0.38 -0.75 4.29 4.06 2k4nA13 GLU 4 HB2 0.03 0.05 0.09 -0.04 2.09 2.21 2k4nA13 GLU 4 HB3 0.03 -0.06 0.05 -0.04 1.99 1.98 2k4nA13 GLU 4 HG2 0.04 0.03 -0.29 -0.04 2.34 2.07 2k4nA13 GLU 4 HG3 0.03 0.03 0.00 -0.04 2.34 2.37 2k4nA13 VAL 5 H 0.05 0.13 -0.38 -0.55 8.24 7.49 2k4nA13 VAL 5 HA 0.07 0.08 0.32 -0.75 4.13 3.84 2k4nA13 VAL 5 HB 0.09 0.16 0.06 -0.04 2.12 2.38 2k4nA13 VAL 5 HG13 0.15 0.02 -0.06 -0.04 0.97 1.04 2k4nA13 VAL 5 HG23 0.04 -0.03 0.07 -0.04 0.95 1.00 2k4nA13 ILE 6 H 0.06 0.21 -0.32 -0.55 8.25 7.65 2k4nA13 ILE 6 HA 0.07 0.07 0.40 -0.75 4.18 3.97 2k4nA13 ILE 6 HB -0.01 0.11 0.10 -0.04 1.89 2.05 2k4nA13 ILE 6 HG12 0.14 0.03 -0.03 -0.04 1.49 1.60 2k4nA13 ILE 6 HG13 0.10 0.07 0.05 -0.04 1.21 1.39 2k4nA13 ILE 6 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 2k4nA13 ILE 6 HD13 0.19 -0.01 -0.06 -0.04 0.88 0.96 2k4nA13 LYS 7 H -0.02 0.52 -0.16 -0.55 8.42 8.21 2k4nA13 LYS 7 HA -0.18 0.01 0.37 -0.75 4.32 3.77 2k4nA13 LYS 7 HB2 0.02 0.19 0.18 -0.04 1.87 2.22 2k4nA13 LYS 7 HB3 0.06 -0.00 -0.02 -0.04 1.79 1.79 2k4nA13 LYS 7 HG2 -0.00 -0.01 -0.00 -0.04 1.46 1.40 2k4nA13 LYS 7 HG3 -0.07 0.09 -0.01 -0.04 1.46 1.43 2k4nA13 LYS 7 HD2 0.04 -0.10 -0.10 -0.04 1.69 1.49 2k4nA13 LYS 7 HD3 0.08 0.03 -0.03 -0.04 1.68 1.73 2k4nA13 LYS 7 HE2 0.07 -0.05 -0.10 -0.04 2.99 2.87 2k4nA13 LYS 7 HE3 0.07 -0.01 -0.06 -0.04 2.99 2.95 2k4nA13 GLU 8 H 0.05 0.46 -0.23 -0.55 8.60 8.32 2k4nA13 GLU 8 HA 0.04 0.04 0.40 -0.75 4.29 4.02 2k4nA13 GLU 8 HB2 0.08 0.15 0.14 -0.04 2.09 2.41 2k4nA13 GLU 8 HB3 0.05 -0.01 0.04 -0.04 1.99 2.02 2k4nA13 GLU 8 HG2 0.04 -0.03 0.01 -0.04 2.34 2.32 2k4nA13 GLU 8 HG3 0.05 0.28 0.08 -0.04 2.34 2.71 2k4nA13 PHE 9 H 0.14 0.42 -0.20 -0.55 8.34 8.14 2k4nA13 PHE 9 HA -0.10 0.05 0.43 -0.75 4.62 4.25 2k4nA13 PHE 9 HB2 -0.25 0.04 0.11 -0.04 3.15 3.01 2k4nA13 PHE 9 HB3 -0.17 0.08 0.19 -0.04 3.06 3.13 2k4nA13 PHE 9 HD2 -0.25 0.01 -0.07 -0.04 7.28 6.93 2k4nA13 PHE 9 HE2 -0.17 -0.01 -0.04 -0.04 7.38 7.12 2k4nA13 PHE 9 HZ -0.14 0.01 -0.05 -0.04 7.32 7.11 2k4nA13 LEU 10 H 0.08 0.69 -0.05 -0.55 8.37 8.55 2k4nA13 LEU 10 HA -0.04 -0.03 0.41 -0.75 4.35 3.93 2k4nA13 LEU 10 HB2 -0.03 0.07 0.10 -0.04 1.64 1.74 2k4nA13 LEU 10 HB3 0.15 0.06 0.04 -0.04 1.64 1.85 2k4nA13 LEU 10 HG 0.07 0.24 0.04 -0.04 1.64 1.95 2k4nA13 LEU 10 HD13 -0.28 -0.03 -0.13 -0.04 0.93 0.46 2k4nA13 LEU 10 HD23 0.19 -0.02 -0.06 -0.04 0.89 0.95 2k4nA13 GLU 11 H 0.03 0.51 -0.26 -0.55 8.60 8.32 2k4nA13 GLU 11 HA 0.06 0.01 0.40 -0.75 4.29 4.01 2k4nA13 GLU 11 HB2 0.08 0.07 0.12 -0.04 2.09 2.31 2k4nA13 GLU 11 HB3 0.02 0.09 0.10 -0.04 1.99 2.16 2k4nA13 GLU 11 HG2 0.02 0.03 -0.08 -0.04 2.34 2.26 2k4nA13 GLU 11 HG3 0.05 -0.04 0.04 -0.04 2.34 2.35 2k4nA13 ASP 12 H -0.08 0.32 -0.35 -0.55 8.40 7.74 2k4nA13 ASP 12 HA -0.06 0.03 0.42 -0.75 4.63 4.27 2k4nA13 ASP 12 HB2 -0.09 0.02 0.14 -0.04 2.71 2.73 2k4nA13 ASP 12 HB3 -0.27 0.14 0.22 -0.04 2.70 2.74 2k4nA13 ILE 13 H -0.25 0.35 -0.05 -0.55 8.25 7.75 2k4nA13 ILE 13 HA -0.12 0.06 0.40 -0.75 4.18 3.77 2k4nA13 ILE 13 HB -0.10 -0.04 0.01 -0.04 1.89 1.72 2k4nA13 ILE 13 HG12 -0.31 0.25 0.23 -0.04 1.49 1.62 2k4nA13 ILE 13 HG13 -0.07 -0.24 0.15 -0.04 1.21 1.00 2k4nA13 ILE 13 HG23 -0.36 0.01 0.03 -0.04 0.93 0.57 2k4nA13 ILE 13 HD13 -0.09 -0.03 -0.01 -0.04 0.88 0.72 2k4nA13 GLY 14 H -0.04 0.53 -0.11 -0.55 8.43 8.26 2k4nA13 GLY 14 HA2 0.01 0.05 0.23 -0.51 4.01 3.79 2k4nA13 GLY 14 HA3 -0.01 0.15 0.66 -0.51 4.01 4.30 2k4nA13 GLU 15 H 0.02 0.12 0.02 -0.55 8.60 8.21 2k4nA13 GLU 15 HA 0.05 0.12 0.76 -0.75 4.29 4.46 2k4nA13 GLU 15 HB2 0.08 -0.02 0.09 -0.04 2.09 2.20 2k4nA13 GLU 15 HB3 0.11 -0.03 -0.04 -0.04 1.99 1.98 2k4nA13 GLU 15 HG2 0.03 0.06 -0.15 -0.04 2.34 2.24 2k4nA13 GLU 15 HG3 0.07 -0.05 -0.04 -0.04 2.34 2.28 2k4nA13 ASP 16 H 0.06 0.13 0.14 -0.55 8.40 8.18 2k4nA13 ASP 16 HA 0.03 0.08 0.36 -0.75 4.63 4.34 2k4nA13 ASP 16 HB2 0.03 -0.05 0.15 -0.04 2.71 2.80 2k4nA13 ASP 16 HB3 -0.00 0.02 -0.07 -0.04 2.70 2.61 2k4nA13 TYR 17 H -0.01 0.22 0.20 -0.55 8.29 8.15 2k4nA13 TYR 17 HA 0.07 0.21 0.93 -0.75 4.56 5.02 2k4nA13 TYR 17 HB2 0.08 -0.03 -0.17 -0.04 3.06 2.90 2k4nA13 TYR 17 HB3 0.09 0.02 -0.08 -0.04 2.98 2.97 2k4nA13 TYR 17 HD2 0.05 0.06 -0.17 -0.04 7.15 7.05 2k4nA13 TYR 17 HE2 0.03 0.02 -0.04 -0.04 6.85 6.82 2k4nA13 ILE 18 H 0.16 0.76 0.16 -0.55 8.25 8.78 2k4nA13 ILE 18 HA -0.06 0.13 0.73 -0.75 4.18 4.22 2k4nA13 ILE 18 HB 0.08 -0.01 0.29 -0.04 1.89 2.20 2k4nA13 ILE 18 HG12 -0.01 0.01 -0.08 -0.04 1.49 1.36 2k4nA13 ILE 18 HG13 0.05 0.05 -0.04 -0.04 1.21 1.23 2k4nA13 ILE 18 HG23 -0.07 -0.00 -0.10 -0.04 0.93 0.72 2k4nA13 ILE 18 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 2k4nA13 GLU 19 H -0.10 0.30 0.13 -0.55 8.60 8.38 2k4nA13 GLU 19 HA 0.16 0.15 0.82 -0.75 4.29 4.66 2k4nA13 GLU 19 HB2 0.35 -0.04 0.00 -0.04 2.09 2.36 2k4nA13 GLU 19 HB3 0.02 0.01 0.18 -0.04 1.99 2.16 2k4nA13 GLU 19 HG2 0.07 0.07 -0.17 -0.04 2.34 2.26 2k4nA13 GLU 19 HG3 0.13 -0.04 -0.12 -0.04 2.34 2.27 2k4nA13 LEU 20 H 0.08 0.93 0.38 -0.55 8.37 9.21 2k4nA13 LEU 20 HA -0.01 0.19 0.83 -0.75 4.35 4.60 2k4nA13 LEU 20 HB2 0.02 0.06 0.09 -0.04 1.64 1.77 2k4nA13 LEU 20 HB3 -0.04 -0.14 0.20 -0.04 1.64 1.61 2k4nA13 LEU 20 HG -0.12 0.09 -0.12 -0.04 1.64 1.45 2k4nA13 LEU 20 HD13 -0.33 -0.01 -0.00 -0.04 0.93 0.55 2k4nA13 LEU 20 HD23 -0.08 0.02 -0.08 -0.04 0.89 0.71 2k4nA13 GLU 21 H -0.01 0.16 0.11 -0.55 8.60 8.31 2k4nA13 GLU 21 HA -0.00 0.06 0.46 -0.75 4.29 4.06 2k4nA13 GLU 21 HB2 -0.01 0.01 0.14 -0.04 2.09 2.19 2k4nA13 GLU 21 HB3 -0.02 0.01 0.21 -0.04 1.99 2.15 2k4nA13 GLU 21 HG2 -0.02 0.03 -0.11 -0.04 2.34 2.20 2k4nA13 GLU 21 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 2k4nA13 ASN 22 H 0.01 0.28 0.30 -0.55 8.53 8.57 2k4nA13 ASN 22 HA -0.01 -0.02 0.28 -0.75 4.76 4.26 2k4nA13 ASN 22 HB2 -0.04 0.22 -0.10 -0.04 2.88 2.93 2k4nA13 ASN 22 HB3 -0.04 0.09 0.16 -0.04 2.79 2.96 2k4nA13 ASN 22 HD21 -0.02 0.04 -0.08 -0.04 7.03 6.92 2k4nA13 ASN 22 HD22 -0.01 -0.01 -0.05 -0.04 7.74 7.63 2k4nA13 GLU 23 H 0.02 0.27 -0.71 -0.55 8.60 7.64 2k4nA13 GLU 23 HA -0.06 0.29 1.01 -0.75 4.29 4.78 2k4nA13 GLU 23 HB2 0.09 -0.13 -0.09 -0.04 2.09 1.91 2k4nA13 GLU 23 HB3 0.14 -0.00 -0.09 -0.04 1.99 2.00 2k4nA13 GLU 23 HG2 -0.20 0.04 -0.02 -0.04 2.34 2.12 2k4nA13 GLU 23 HG3 -0.08 0.14 -0.37 -0.04 2.34 1.99 2k4nA13 ILE 24 H -0.03 0.45 -0.04 -0.55 8.25 8.07 2k4nA13 ILE 24 HA 0.19 0.18 0.79 -0.75 4.18 4.58 2k4nA13 ILE 24 HB -0.03 -0.02 0.01 -0.04 1.89 1.82 2k4nA13 ILE 24 HG12 0.22 0.04 -0.16 -0.04 1.49 1.55 2k4nA13 ILE 24 HG13 0.04 -0.06 -0.24 -0.04 1.21 0.91 2k4nA13 ILE 24 HG23 0.12 -0.01 -0.29 -0.04 0.93 0.71 2k4nA13 ILE 24 HD13 -0.14 -0.00 -0.12 -0.04 0.88 0.58 2k4nA13 HIS 25 H 0.28 0.90 0.21 -0.55 8.41 9.26 2k4nA13 HIS 25 HA 0.01 0.26 0.96 -0.75 4.63 5.10 2k4nA13 HIS 25 HB2 0.03 0.03 0.28 -0.04 3.26 3.57 2k4nA13 HIS 25 HB3 0.02 0.00 0.07 -0.04 3.20 3.26 2k4nA13 HIS 25 HD2 -0.02 0.09 -0.21 -0.04 6.97 6.78 2k4nA13 HIS 25 HE1 0.03 -0.02 -0.07 -0.04 7.75 7.65 2k4nA13 LEU 26 H 0.03 0.62 0.30 -0.55 8.37 8.77 2k4nA13 LEU 26 HA 0.19 0.11 0.68 -0.75 4.35 4.58 2k4nA13 LEU 26 HB2 0.21 0.09 -0.02 -0.04 1.64 1.88 2k4nA13 LEU 26 HB3 0.27 -0.04 -0.02 -0.04 1.64 1.81 2k4nA13 LEU 26 HG 0.17 0.00 -0.20 -0.04 1.64 1.57 2k4nA13 LEU 26 HD13 0.29 -0.00 -0.13 -0.04 0.93 1.04 2k4nA13 LEU 26 HD23 0.21 0.01 -0.05 -0.04 0.89 1.02 2k4nA13 LYS 27 H 0.18 0.16 0.17 -0.55 8.42 8.37 2k4nA13 LYS 27 HA 0.11 0.24 0.81 -0.75 4.32 4.73 2k4nA13 LYS 27 HB2 0.14 -0.13 0.15 -0.04 1.87 2.00 2k4nA13 LYS 27 HB3 0.11 0.02 0.12 -0.04 1.79 2.00 2k4nA13 LYS 27 HG2 0.09 0.04 0.05 -0.04 1.46 1.60 2k4nA13 LYS 27 HG3 0.12 0.10 0.11 -0.04 1.46 1.75 2k4nA13 LYS 27 HD2 0.08 0.11 0.11 -0.04 1.69 1.95 2k4nA13 LYS 27 HD3 0.11 -0.09 0.04 -0.04 1.68 1.70 2k4nA13 LYS 27 HE2 0.08 -0.08 0.05 -0.04 2.99 2.99 2k4nA13 LYS 27 HE3 0.06 0.04 0.05 -0.04 2.99 3.10 2k4nA13 PRO 28 HA 0.28 0.07 0.27 -0.51 4.44 4.55 2k4nA13 PRO 28 HB2 0.11 0.06 0.01 -0.04 2.28 2.42 2k4nA13 PRO 28 HB3 0.16 0.07 -0.16 -0.04 2.02 2.04 2k4nA13 PRO 28 HG2 0.07 0.09 0.09 -0.04 2.03 2.24 2k4nA13 PRO 28 HG3 0.08 -0.01 0.12 -0.04 2.03 2.17 2k4nA13 PRO 28 HD2 0.09 0.13 0.24 -0.04 3.68 4.10 2k4nA13 PRO 28 HD3 0.08 0.26 0.32 -0.04 3.65 4.27 2k4nA13 GLU 29 H 0.15 0.13 -0.23 -0.55 8.60 8.11 2k4nA13 GLU 29 HA 0.20 0.13 0.36 -0.75 4.29 4.22 2k4nA13 GLU 29 HB2 0.10 0.02 0.08 -0.04 2.09 2.25 2k4nA13 GLU 29 HB3 0.14 -0.04 0.02 -0.04 1.99 2.07 2k4nA13 GLU 29 HG2 0.11 0.03 -0.05 -0.04 2.34 2.39 2k4nA13 GLU 29 HG3 0.18 0.02 -0.11 -0.04 2.34 2.39 2k4nA13 VAL 30 H 0.22 0.15 -0.28 -0.55 8.24 7.78 2k4nA13 VAL 30 HA 0.21 0.13 0.40 -0.75 4.13 4.11 2k4nA13 VAL 30 HB 0.23 -0.00 0.12 -0.04 2.12 2.43 2k4nA13 VAL 30 HG13 0.20 0.01 -0.07 -0.04 0.97 1.07 2k4nA13 VAL 30 HG23 0.15 0.00 0.01 -0.04 0.95 1.07 2k4nA13 PHE 31 H 0.39 0.68 -0.02 -0.55 8.34 8.85 2k4nA13 PHE 31 HA 0.23 0.01 0.30 -0.75 4.62 4.40 2k4nA13 PHE 31 HB2 0.15 -0.02 -0.13 -0.04 3.15 3.11 2k4nA13 PHE 31 HB3 0.21 0.05 -0.06 -0.04 3.06 3.22 2k4nA13 PHE 31 HD2 -0.03 -0.01 -0.21 -0.04 7.28 6.99 2k4nA13 PHE 31 HE2 -0.41 0.03 -0.14 -0.04 7.38 6.83 2k4nA13 PHE 31 HZ 0.02 0.01 -0.21 -0.04 7.32 7.10 2k4nA13 TYR 32 H 0.55 0.47 -0.41 -0.55 8.29 8.35 2k4nA13 TYR 32 HA 0.60 0.01 0.31 -0.75 4.56 4.72 2k4nA13 TYR 32 HB2 0.24 -0.05 0.07 -0.04 3.06 3.28 2k4nA13 TYR 32 HB3 0.22 0.19 0.11 -0.04 2.98 3.45 2k4nA13 TYR 32 HD2 0.07 0.04 -0.00 -0.04 7.15 7.22 2k4nA13 TYR 32 HE2 0.05 -0.01 -0.04 -0.04 6.85 6.81 2k4nA13 GLU 33 H 0.17 0.32 -0.41 -0.55 8.60 8.14 2k4nA13 GLU 33 HA -0.22 0.16 0.77 -0.75 4.29 4.24 2k4nA13 GLU 33 HB2 0.11 0.08 0.16 -0.04 2.09 2.40 2k4nA13 GLU 33 HB3 0.04 -0.03 0.02 -0.04 1.99 1.97 2k4nA13 GLU 33 HG2 -0.03 0.04 -0.05 -0.04 2.34 2.26 2k4nA13 GLU 33 HG3 0.07 -0.01 0.01 -0.04 2.34 2.36 2k4nA13 VAL 34 H 0.10 0.69 0.12 -0.55 8.24 8.60 2k4nA13 VAL 34 HA -0.09 0.04 0.42 -0.75 4.13 3.74 2k4nA13 VAL 34 HB 0.10 0.01 0.05 -0.04 2.12 2.24 2k4nA13 VAL 34 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.90 2k4nA13 VAL 34 HG23 0.17 0.06 -0.05 -0.04 0.95 1.09 2k4nA13 TRP 35 H -0.01 0.61 -0.23 -0.55 7.97 7.79 2k4nA13 TRP 35 HA -0.51 0.03 0.31 -0.75 4.62 3.69 2k4nA13 TRP 35 HB2 -0.75 0.02 0.02 -0.04 3.23 2.48 2k4nA13 TRP 35 HB3 -0.18 0.11 -0.02 -0.04 3.23 3.09 2k4nA13 TRP 35 HD1 -0.44 -0.02 -0.09 -0.04 7.22 6.63 2k4nA13 TRP 35 HE1 -0.09 0.35 -0.14 -0.04 10.20 10.28 2k4nA13 TRP 35 HE3 0.05 0.14 -0.07 -0.04 7.59 7.67 2k4nA13 TRP 35 HZ2 0.05 0.03 -0.05 -0.04 7.44 7.43 2k4nA13 TRP 35 HZ3 0.08 0.01 -0.05 -0.04 7.13 7.13 2k4nA13 TRP 35 HH2 0.08 -0.03 -0.04 -0.04 7.19 7.16 2k4nA13 LYS 36 H -0.04 0.25 -0.54 -0.55 8.42 7.54 2k4nA13 LYS 36 HA -0.56 0.03 0.48 -0.75 4.32 3.52 2k4nA13 LYS 36 HB2 -0.12 0.17 0.14 -0.04 1.87 2.02 2k4nA13 LYS 36 HB3 -0.18 -0.03 0.04 -0.04 1.79 1.58 2k4nA13 LYS 36 HG2 -0.11 -0.05 0.02 -0.04 1.46 1.28 2k4nA13 LYS 36 HG3 0.03 0.13 0.11 -0.04 1.46 1.70 2k4nA13 LYS 36 HD2 -0.18 -0.02 0.09 -0.04 1.69 1.55 2k4nA13 LYS 36 HD3 -0.09 -0.04 0.02 -0.04 1.68 1.54 2k4nA13 LYS 36 HE2 0.06 -0.05 0.01 -0.04 2.99 2.96 2k4nA13 LYS 36 HE3 -0.44 0.24 0.06 -0.04 2.99 2.80 2k4nA13 TYR 37 H -0.08 0.38 -0.08 -0.55 8.29 7.96 2k4nA13 TYR 37 HA -0.23 0.04 0.37 -0.75 4.56 3.98 2k4nA13 TYR 37 HB2 -0.37 -0.01 0.09 -0.04 3.06 2.73 2k4nA13 TYR 37 HB3 -0.38 0.08 0.20 -0.04 2.98 2.84 2k4nA13 TYR 37 HD2 -0.29 0.01 -0.05 -0.04 7.15 6.78 2k4nA13 TYR 37 HE2 -0.14 -0.04 -0.07 -0.04 6.85 6.56 2k4nA13 VAL 38 H -0.24 0.47 -0.26 -0.55 8.24 7.67 2k4nA13 VAL 38 HA -0.43 0.09 0.54 -0.75 4.13 3.57 2k4nA13 VAL 38 HB -0.25 0.00 0.08 -0.04 2.12 1.91 2k4nA13 VAL 38 HG13 0.00 -0.03 -0.06 -0.04 0.97 0.84 2k4nA13 VAL 38 HG23 -0.49 0.10 -0.07 -0.04 0.95 0.44 2k4nA13 GLY 39 H -0.40 0.21 -0.68 -0.55 8.43 7.01 2k4nA13 GLY 39 HA2 -0.34 0.06 0.24 -0.51 4.01 3.46 2k4nA13 GLY 39 HA3 -0.29 0.07 0.37 -0.51 4.01 3.65 2k4nA13 GLU 40 H -0.80 0.38 0.17 -0.55 8.60 7.80 2k4nA13 GLU 40 HA -1.96 -0.00 0.29 -0.75 4.29 1.86 2k4nA13 GLU 40 HB2 -0.44 0.09 -0.20 -0.04 2.09 1.50 2k4nA13 GLU 40 HB3 -0.39 -0.04 0.14 -0.04 1.99 1.66 2k4nA13 GLU 40 HG2 -0.56 -0.05 -0.03 -0.04 2.34 1.66 2k4nA13 GLU 40 HG3 -2.49 -0.02 -0.04 -0.04 2.34 -0.24 2k4nA13 PRO 41 HA -0.10 0.14 0.44 -0.51 4.44 4.41 2k4nA13 PRO 41 HB2 -0.08 -0.01 0.07 -0.04 2.28 2.21 2k4nA13 PRO 41 HB3 -0.19 0.10 0.01 -0.04 2.02 1.90 2k4nA13 PRO 41 HG2 -0.40 -0.01 -0.15 -0.04 2.03 1.43 2k4nA13 PRO 41 HG3 -0.77 0.01 -0.08 -0.04 2.03 1.15 2k4nA13 PRO 41 HD2 -0.65 0.01 0.09 -0.04 3.68 3.09 2k4nA13 PRO 41 HD3 -0.55 0.12 -0.26 -0.04 3.65 2.92 2k4nA13 GLU 42 H 0.03 0.10 0.14 -0.55 8.60 8.31 2k4nA13 GLU 42 HA 0.08 0.07 0.46 -0.75 4.29 4.15 2k4nA13 GLU 42 HB2 0.03 -0.04 0.14 -0.04 2.09 2.18 2k4nA13 GLU 42 HB3 0.00 0.02 -0.02 -0.04 1.99 1.94 2k4nA13 GLU 42 HG2 0.01 0.00 0.10 -0.04 2.34 2.41 2k4nA13 GLU 42 HG3 0.01 -0.00 0.04 -0.04 2.34 2.34 2k4nA13 LEU 43 H 0.04 0.17 0.14 -0.55 8.37 8.17 2k4nA13 LEU 43 HA 0.05 0.20 0.83 -0.75 4.35 4.67 2k4nA13 LEU 43 HB2 -0.05 -0.02 0.14 -0.04 1.64 1.67 2k4nA13 LEU 43 HB3 -0.12 -0.05 -0.08 -0.04 1.64 1.35 2k4nA13 LEU 43 HG 0.16 0.20 -0.17 -0.04 1.64 1.79 2k4nA13 LEU 43 HD13 -0.62 -0.02 -0.09 -0.04 0.93 0.16 2k4nA13 LEU 43 HD23 0.07 0.01 -0.24 -0.04 0.89 0.69 2k4nA13 LYS 44 H -0.23 0.71 0.27 -0.55 8.42 8.61 2k4nA13 LYS 44 HA -0.22 0.09 0.74 -0.75 4.32 4.19 2k4nA13 LYS 44 HB2 -1.20 -0.01 0.15 -0.04 1.87 0.77 2k4nA13 LYS 44 HB3 -0.36 0.01 -0.01 -0.04 1.79 1.39 2k4nA13 LYS 44 HG2 -0.17 -0.02 -0.11 -0.04 1.46 1.12 2k4nA13 LYS 44 HG3 -0.29 0.10 0.06 -0.04 1.46 1.30 2k4nA13 LYS 44 HD2 -0.26 -0.02 -0.05 -0.04 1.69 1.32 2k4nA13 LYS 44 HD3 -0.10 0.01 -0.04 -0.04 1.68 1.51 2k4nA13 LYS 44 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.88 2k4nA13 LYS 44 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 2k4nA13 THR 45 H -0.21 0.21 0.21 -0.55 8.28 7.95 2k4nA13 THR 45 HA -0.20 0.27 1.04 -0.75 4.39 4.75 2k4nA13 THR 45 HB -0.27 -0.01 -0.03 -0.04 4.32 3.97 2k4nA13 THR 45 HG23 -0.85 0.01 -0.11 -0.04 1.22 0.22 2k4nA13 TYR 46 H 0.09 0.65 0.36 -0.55 8.29 8.84 2k4nA13 TYR 46 HA 0.00 0.20 0.97 -0.75 4.56 4.97 2k4nA13 TYR 46 HB2 0.08 0.01 0.00 -0.04 3.06 3.12 2k4nA13 TYR 46 HB3 0.19 0.02 -0.15 -0.04 2.98 3.00 2k4nA13 TYR 46 HD2 0.13 0.10 -0.22 -0.04 7.15 7.13 2k4nA13 TYR 46 HE2 0.04 -0.01 -0.20 -0.04 6.85 6.63 2k4nA13 VAL 47 H 0.09 0.19 0.12 -0.55 8.24 8.09 2k4nA13 VAL 47 HA -0.16 0.30 1.01 -0.75 4.13 4.53 2k4nA13 VAL 47 HB 0.02 -0.01 0.13 -0.04 2.12 2.21 2k4nA13 VAL 47 HG13 -0.01 -0.00 -0.31 -0.04 0.97 0.60 2k4nA13 VAL 47 HG23 -0.01 0.00 -0.13 -0.04 0.95 0.77 2k4nA13 ILE 48 H -0.21 0.75 0.31 -0.55 8.25 8.55 2k4nA13 ILE 48 HA 0.08 0.15 0.96 -0.75 4.18 4.61 2k4nA13 ILE 48 HB 0.24 -0.00 -0.02 -0.04 1.89 2.07 2k4nA13 ILE 48 HG12 0.05 -0.01 -0.35 -0.04 1.49 1.14 2k4nA13 ILE 48 HG13 0.10 0.03 -0.02 -0.04 1.21 1.28 2k4nA13 ILE 48 HG23 -0.11 0.00 0.08 -0.04 0.93 0.86 2k4nA13 ILE 48 HD13 0.13 -0.01 -0.07 -0.04 0.88 0.90 2k4nA13 GLU 49 H 0.04 0.20 0.13 -0.55 8.60 8.42 2k4nA13 GLU 49 HA 0.01 0.35 1.07 -0.75 4.29 4.96 2k4nA13 GLU 49 HB2 0.02 -0.01 0.14 -0.04 2.09 2.20 2k4nA13 GLU 49 HB3 0.01 0.02 -0.08 -0.04 1.99 1.90 2k4nA13 GLU 49 HG2 0.01 -0.03 -0.18 -0.04 2.34 2.09 2k4nA13 GLU 49 HG3 0.02 0.03 -0.18 -0.04 2.34 2.16 2k4nA13 ASP 50 H 0.01 0.54 0.35 -0.55 8.40 8.75 2k4nA13 ASP 50 HA 0.02 0.19 0.92 -0.75 4.63 5.00 2k4nA13 ASP 50 HB2 0.02 -0.02 -0.05 -0.04 2.71 2.61 2k4nA13 ASP 50 HB3 0.01 0.05 0.09 -0.04 2.70 2.80 2k4nA13 GLU 51 H 0.01 0.10 0.15 -0.55 8.60 8.31 2k4nA13 GLU 51 HA 0.01 0.15 0.62 -0.75 4.29 4.31 2k4nA13 GLU 51 HB2 0.01 -0.01 0.01 -0.04 2.09 2.06 2k4nA13 GLU 51 HB3 0.01 0.06 0.10 -0.04 1.99 2.11 2k4nA13 GLU 51 HG2 0.01 0.04 -0.00 -0.04 2.34 2.34 2k4nA13 GLU 51 HG3 0.01 -0.07 0.07 -0.04 2.34 2.31 2k4nA13 ILE 52 H 0.01 0.43 0.26 -0.55 8.25 8.40 2k4nA13 ILE 52 HA 0.01 0.01 0.46 -0.75 4.18 3.90 2k4nA13 ILE 52 HB 0.01 -0.01 -0.01 -0.04 1.89 1.83 2k4nA13 ILE 52 HG12 0.01 -0.01 -0.30 -0.04 1.49 1.15 2k4nA13 ILE 52 HG13 0.01 0.02 -0.10 -0.04 1.21 1.10 2k4nA13 ILE 52 HG23 0.01 0.02 0.20 -0.04 0.93 1.12 2k4nA13 ILE 52 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 2k4nA13 VAL 53 H 0.01 0.20 0.25 -0.55 8.24 8.15 2k4nA13 VAL 53 HA 0.02 0.11 0.75 -0.75 4.13 4.25 2k4nA13 VAL 53 HB 0.02 0.04 -0.00 -0.04 2.12 2.14 2k4nA13 VAL 53 HG13 0.01 0.05 -0.05 -0.04 0.97 0.95 2k4nA13 VAL 53 HG23 0.01 -0.00 0.03 -0.04 0.95 0.95 2k4nA13 GLU 54 H 0.03 0.14 0.13 -0.55 8.60 8.35 2k4nA13 GLU 54 HA 0.02 0.23 0.60 -0.75 4.29 4.38 2k4nA13 GLU 54 HB2 0.03 -0.26 0.03 -0.04 2.09 1.85 2k4nA13 GLU 54 HB3 0.02 0.13 -0.01 -0.04 1.99 2.09 2k4nA13 GLU 54 HG2 0.03 0.30 -0.14 -0.04 2.34 2.49 2k4nA13 GLU 54 HG3 0.03 0.01 0.09 -0.04 2.34 2.44 2k4nA13 PRO 55 HA 0.02 0.18 0.70 -0.51 4.44 4.83 2k4nA13 PRO 55 HB2 0.01 0.04 0.11 -0.04 2.28 2.39 2k4nA13 PRO 55 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 2k4nA13 PRO 55 HG2 0.01 0.05 -0.03 -0.04 2.03 2.01 2k4nA13 PRO 55 HG3 0.01 0.07 0.03 -0.04 2.03 2.10 2k4nA13 PRO 55 HD2 0.02 0.06 0.10 -0.04 3.68 3.82 2k4nA13 PRO 55 HD3 0.01 0.24 0.22 -0.04 3.65 4.08 2k4nA13 GLY 56 H 0.03 -0.06 -0.21 -0.55 8.43 7.65 2k4nA13 GLY 56 HA2 0.03 0.06 0.31 -0.51 4.01 3.91 2k4nA13 GLY 56 HA3 0.02 0.14 0.40 -0.51 4.01 4.06 2k4nA13 GLU 57 H 0.06 0.06 -0.07 -0.55 8.60 8.10 2k4nA13 GLU 57 HA 0.04 0.26 0.73 -0.75 4.29 4.56 2k4nA13 GLU 57 HB2 0.02 0.02 -0.16 -0.04 2.09 1.94 2k4nA13 GLU 57 HB3 0.02 -0.02 0.07 -0.04 1.99 2.01 2k4nA13 GLU 57 HG2 0.00 0.01 -0.06 -0.04 2.34 2.24 2k4nA13 GLU 57 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 2k4nA13 TYR 58 H 0.15 0.14 -0.15 -0.55 8.29 7.88 2k4nA13 TYR 58 HA -0.00 0.06 0.32 -0.75 4.56 4.18 2k4nA13 TYR 58 HB2 -0.00 -0.02 0.05 -0.04 3.06 3.05 2k4nA13 TYR 58 HB3 -0.00 0.00 0.03 -0.04 2.98 2.96 2k4nA13 TYR 58 HD2 -0.00 -0.01 -0.05 -0.04 7.15 7.05 2k4nA13 TYR 58 HE2 -0.00 -0.00 -0.01 -0.04 6.85 6.79 2k4nA13 ASP 59 H 0.06 0.02 -0.33 -0.55 8.40 7.60 2k4nA13 ASP 59 HA -0.18 0.26 0.96 -0.75 4.63 4.91 2k4nA13 ASP 59 HB2 -0.01 -0.03 -0.02 -0.04 2.71 2.61 2k4nA13 ASP 59 HB3 0.02 -0.05 0.11 -0.04 2.70 2.74 2k4nA13 PRO 60 HA -0.02 0.12 0.59 -0.51 4.44 4.61 2k4nA13 PRO 60 HB2 -0.03 0.04 -0.08 -0.04 2.28 2.17 2k4nA13 PRO 60 HB3 -0.03 0.05 0.03 -0.04 2.02 2.03 2k4nA13 PRO 60 HG2 -0.06 -0.04 -0.03 -0.04 2.03 1.85 2k4nA13 PRO 60 HG3 -0.07 0.04 0.02 -0.04 2.03 1.98 2k4nA13 PRO 60 HD2 -0.12 0.02 0.21 -0.04 3.68 3.75 2k4nA13 PRO 60 HD3 -0.15 0.41 -0.08 -0.04 3.65 3.79 2k4nA13 PRO 61 HA -0.02 0.07 0.63 -0.51 4.44 4.61 2k4nA13 PRO 61 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.23 2k4nA13 PRO 61 HB3 -0.01 0.03 0.08 -0.04 2.02 2.09 2k4nA13 PRO 61 HG2 -0.01 -0.01 0.13 -0.04 2.03 2.10 2k4nA13 PRO 61 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2k4nA13 PRO 61 HD2 -0.01 0.07 0.21 -0.04 3.68 3.91 2k4nA13 PRO 61 HD3 -0.01 0.18 0.17 -0.04 3.65 3.95 2k4nA13 GLU 62 H -0.03 0.16 0.12 -0.55 8.60 8.31 2k4nA13 GLU 62 HA -0.03 0.02 0.34 -0.75 4.29 3.86 2k4nA13 GLU 62 HB2 -0.03 -0.04 0.17 -0.04 2.09 2.15 2k4nA13 GLU 62 HB3 -0.04 0.04 0.02 -0.04 1.99 1.98 2k4nA13 GLU 62 HG2 -0.04 0.02 0.01 -0.04 2.34 2.29 2k4nA13 GLU 62 HG3 -0.04 0.06 0.10 -0.04 2.34 2.42 2k4nA13 MET 63 H -0.03 0.15 0.25 -0.55 8.47 8.29 2k4nA13 MET 63 HA -0.03 0.19 0.83 -0.75 4.52 4.75 2k4nA13 MET 63 HB2 -0.01 -0.00 0.00 -0.04 2.15 2.10 2k4nA13 MET 63 HB3 0.00 -0.16 0.03 -0.04 2.03 1.87 2k4nA13 MET 63 HG2 0.00 -0.01 -0.08 -0.04 2.63 2.49 2k4nA13 MET 63 HG3 -0.01 0.33 -0.14 -0.04 2.56 2.69 2k4nA13 MET 63 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 2k4nA13 LYS 64 H -0.08 0.10 0.12 -0.55 8.42 7.99 2k4nA13 LYS 64 HA -0.21 0.20 0.61 -0.75 4.32 4.17 2k4nA13 LYS 64 HB2 -0.56 -0.05 0.15 -0.04 1.87 1.36 2k4nA13 LYS 64 HB3 -0.70 0.04 0.03 -0.04 1.79 1.12 2k4nA13 LYS 64 HG2 -0.17 0.05 -0.04 -0.04 1.46 1.26 2k4nA13 LYS 64 HG3 -0.12 -0.02 0.01 -0.04 1.46 1.28 2k4nA13 LYS 64 HD2 -0.09 -0.01 0.02 -0.04 1.69 1.57 2k4nA13 LYS 64 HD3 -0.19 0.01 0.00 -0.04 1.68 1.46 2k4nA13 LYS 64 HE2 -0.03 -0.00 -0.00 -0.04 2.99 2.92 2k4nA13 LYS 64 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 2k4nA13 TYR 65 H -0.05 0.03 0.01 -0.55 8.29 7.73 2k4nA13 TYR 65 HA -0.00 0.25 0.71 -0.75 4.56 4.77 2k4nA13 TYR 65 HB2 -0.00 -0.02 0.16 -0.04 3.06 3.16 2k4nA13 TYR 65 HB3 -0.00 0.05 0.11 -0.04 2.98 3.09 2k4nA13 TYR 65 HD2 -0.00 0.02 -0.00 -0.04 7.15 7.13 2k4nA13 TYR 65 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.81 2k4nA13 THR 66 H 0.00 0.33 -0.48 -0.55 8.28 7.58 2k4nA13 THR 66 HA 0.03 -0.03 0.25 -0.75 4.39 3.88 2k4nA13 THR 66 HB 0.00 0.05 -0.15 -0.04 4.32 4.19 2k4nA13 THR 66 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.08 2k4nA13 ASN 67 H 0.03 0.10 0.18 -0.55 8.53 8.29 2k4nA13 ASN 67 HA 0.03 0.08 0.66 -0.75 4.76 4.78 2k4nA13 ASN 67 HB2 0.02 0.04 0.12 -0.04 2.88 3.02 2k4nA13 ASN 67 HB3 0.02 -0.03 0.16 -0.04 2.79 2.89 2k4nA13 ASN 67 HD21 0.01 -0.05 -0.22 -0.04 7.03 6.72 2k4nA13 ASN 67 HD22 0.01 0.01 -0.21 -0.04 7.74 7.51 2k4nA13 VAL 68 H 0.02 0.19 0.17 -0.55 8.24 8.06 2k4nA13 VAL 68 HA 0.01 0.09 0.68 -0.75 4.13 4.15 2k4nA13 VAL 68 HB 0.01 -0.02 0.14 -0.04 2.12 2.22 2k4nA13 VAL 68 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.79 2k4nA13 VAL 68 HG23 0.01 0.05 -0.02 -0.04 0.95 0.94 2k4nA13 LYS 69 H 0.01 0.20 0.22 -0.55 8.42 8.29 2k4nA13 LYS 69 HA 0.01 0.19 0.94 -0.75 4.32 4.70 2k4nA13 LYS 69 HB2 0.01 0.04 -0.07 -0.04 1.87 1.80 2k4nA13 LYS 69 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 2k4nA13 LYS 69 HG2 0.01 0.12 -0.14 -0.04 1.46 1.40 2k4nA13 LYS 69 HG3 0.01 -0.00 0.05 -0.04 1.46 1.48 2k4nA13 LYS 69 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 2k4nA13 LYS 69 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.54 2k4nA13 LYS 69 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 2k4nA13 LYS 69 HE3 0.01 0.05 -0.02 -0.04 2.99 2.98 2k4nA13 LYS 70 H 0.01 0.19 0.15 -0.55 8.42 8.21 2k4nA13 LYS 70 HA 0.01 0.17 0.98 -0.75 4.32 4.73 2k4nA13 LYS 70 HB2 0.01 -0.04 -0.00 -0.04 1.87 1.80 2k4nA13 LYS 70 HB3 0.01 0.06 -0.12 -0.04 1.79 1.71 2k4nA13 LYS 70 HG2 0.01 0.02 -0.23 -0.04 1.46 1.22 2k4nA13 LYS 70 HG3 0.01 -0.04 -0.27 -0.04 1.46 1.11 2k4nA13 LYS 70 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.56 2k4nA13 LYS 70 HD3 0.01 0.02 -0.14 -0.04 1.68 1.53 2k4nA13 LYS 70 HE2 0.01 -0.00 -0.12 -0.04 2.99 2.84 2k4nA13 LYS 70 HE3 0.01 0.00 -0.10 -0.04 2.99 2.86 2k4nA13 VAL 71 H 0.01 0.91 0.21 -0.55 8.24 8.82 2k4nA13 VAL 71 HA 0.00 0.15 0.95 -0.75 4.13 4.48 2k4nA13 VAL 71 HB 0.00 -0.00 -0.06 -0.04 2.12 2.02 2k4nA13 VAL 71 HG13 0.01 0.00 -0.17 -0.04 0.97 0.77 2k4nA13 VAL 71 HG23 0.01 0.02 -0.04 -0.04 0.95 0.90 2k4nA13 LYS 72 H 0.00 0.20 0.07 -0.55 8.42 8.14 2k4nA13 LYS 72 HA -0.00 0.13 0.68 -0.75 4.32 4.37 2k4nA13 LYS 72 HB2 0.00 -0.00 0.17 -0.04 1.87 2.00 2k4nA13 LYS 72 HB3 -0.00 0.02 -0.03 -0.04 1.79 1.73 2k4nA13 LYS 72 HG2 0.01 0.02 -0.11 -0.04 1.46 1.33 2k4nA13 LYS 72 HG3 0.01 -0.00 -0.09 -0.04 1.46 1.33 2k4nA13 LYS 72 HD2 0.01 0.00 0.01 -0.04 1.69 1.66 2k4nA13 LYS 72 HD3 0.01 0.01 -0.03 -0.04 1.68 1.62 2k4nA13 LYS 72 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2k4nA13 LYS 72 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 2k4nA13 ILE 73 H -0.03 0.75 0.29 -0.55 8.25 8.72 2k4nA13 ILE 73 HA -0.03 0.06 0.67 -0.75 4.18 4.14 2k4nA13 ILE 73 HB -0.05 0.05 0.19 -0.04 1.89 2.03 2k4nA13 ILE 73 HG12 -0.01 -0.02 -0.10 -0.04 1.49 1.32 2k4nA13 ILE 73 HG13 -0.01 0.14 -0.05 -0.04 1.21 1.25 2k4nA13 ILE 73 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.73 2k4nA13 ILE 73 HD13 0.00 -0.01 -0.00 -0.04 0.88 0.83 2k4nA13 LYS 74 H -0.03 0.15 0.21 -0.55 8.42 8.20 2k4nA13 LYS 74 HA -0.16 0.32 0.99 -0.75 4.32 4.72 2k4nA13 LYS 74 HB2 -0.00 0.05 0.01 -0.04 1.87 1.89 2k4nA13 LYS 74 HB3 0.06 -0.09 0.18 -0.04 1.79 1.90 2k4nA13 LYS 74 HG2 0.00 -0.04 -0.18 -0.04 1.46 1.21 2k4nA13 LYS 74 HG3 -0.05 0.06 -0.15 -0.04 1.46 1.28 2k4nA13 LYS 74 HD2 0.05 0.02 -0.05 -0.04 1.69 1.66 2k4nA13 LYS 74 HD3 0.17 -0.04 -0.05 -0.04 1.68 1.71 2k4nA13 LYS 74 HE2 -0.04 -0.02 -0.08 -0.04 2.99 2.81 2k4nA13 LYS 74 HE3 -0.02 0.04 -0.10 -0.04 2.99 2.87 2k4nA13 LYS 75 H -0.45 0.76 0.41 -0.55 8.42 8.59 2k4nA13 LYS 75 HA -0.01 -0.28 1.18 -0.75 4.32 4.45 2k4nA13 LYS 75 HB2 -0.57 0.07 0.02 -0.04 1.87 1.36 2k4nA13 LYS 75 HB3 -0.02 0.12 0.07 -0.04 1.79 1.92 2k4nA13 LYS 75 HG2 -0.04 -0.18 -0.01 -0.04 1.46 1.19 2k4nA13 LYS 75 HG3 -0.17 -0.00 -0.36 -0.04 1.46 0.89 2k4nA13 LYS 75 HD2 0.02 0.06 -0.09 -0.04 1.69 1.64 2k4nA13 LYS 75 HD3 0.05 -0.01 -0.14 -0.04 1.68 1.54 2k4nA13 LYS 75 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.88 2k4nA13 LYS 75 HE3 0.06 0.05 -0.06 -0.04 2.99 3.00 2k4nA13 VAL 76 H -0.03 0.64 0.42 -0.55 8.24 8.71 2k4nA13 VAL 76 HA -0.08 0.39 1.11 -0.75 4.13 4.80 2k4nA13 VAL 76 HB -0.32 -0.06 -0.16 -0.04 2.12 1.54 2k4nA13 VAL 76 HG13 -0.24 -0.00 -0.13 -0.04 0.97 0.56 2k4nA13 VAL 76 HG23 -0.17 0.02 -0.27 -0.04 0.95 0.49 2k4nA13 TYR 77 H -0.19 0.67 0.34 -0.55 8.29 8.56 2k4nA13 TYR 77 HA -0.07 0.31 0.67 -0.75 4.56 4.72 2k4nA13 TYR 77 HB2 -0.17 -0.00 -0.31 -0.04 3.06 2.54 2k4nA13 TYR 77 HB3 -0.13 -0.07 -0.21 -0.04 2.98 2.52 2k4nA13 TYR 77 HD2 -0.07 -0.01 -0.34 -0.04 7.15 6.69 2k4nA13 TYR 77 HE2 -0.19 -0.02 -0.15 -0.04 6.85 6.45 2k4nA13 PHE 78 H 0.05 0.41 0.29 -0.55 8.34 8.53 2k4nA13 PHE 78 HA 0.00 0.19 0.87 -0.75 4.62 4.92 2k4nA13 PHE 78 HB2 0.08 0.04 0.15 -0.04 3.15 3.38 2k4nA13 PHE 78 HB3 0.14 0.06 -0.01 -0.04 3.06 3.20 2k4nA13 PHE 78 HD2 0.24 0.08 -0.18 -0.04 7.28 7.38 2k4nA13 PHE 78 HE2 0.08 -0.03 -0.13 -0.04 7.38 7.26 2k4nA13 PHE 78 HZ 0.06 -0.05 -0.11 -0.04 7.32 7.18 2k4nA13 GLU 79 H 0.25 0.21 0.18 -0.55 8.60 8.69 2k4nA13 GLU 79 HA 0.03 0.18 0.81 -0.75 4.29 4.56 2k4nA13 GLU 79 HB2 0.10 0.01 0.03 -0.04 2.09 2.19 2k4nA13 GLU 79 HB3 0.07 0.04 -0.03 -0.04 1.99 2.03 2k4nA13 GLU 79 HG2 0.22 0.02 -0.25 -0.04 2.34 2.29 2k4nA13 GLU 79 HG3 0.17 -0.03 -0.10 -0.04 2.34 2.33 2k4nA13 THR 80 H 0.02 0.29 0.08 -0.55 8.28 8.12 2k4nA13 THR 80 HA 0.12 0.36 0.89 -0.75 4.39 5.01 2k4nA13 THR 80 HB 0.06 -0.13 0.20 -0.04 4.32 4.41 2k4nA13 THR 80 HG23 0.10 0.05 -0.11 -0.04 1.22 1.21 2k4nA13 LEU 81 H 0.04 0.45 0.26 -0.55 8.37 8.58 2k4nA13 LEU 81 HA 0.03 0.17 0.49 -0.75 4.35 4.28 2k4nA13 LEU 81 HB2 0.02 -0.04 0.11 -0.04 1.64 1.69 2k4nA13 LEU 81 HB3 0.02 -0.00 0.07 -0.04 1.64 1.68 2k4nA13 LEU 81 HG 0.01 0.00 0.06 -0.04 1.64 1.67 2k4nA13 LEU 81 HD13 0.02 0.09 0.04 -0.04 0.93 1.04 2k4nA13 LEU 81 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 2k4nA13 ASP 82 H 0.02 -0.02 -0.30 -0.55 8.40 7.56 2k4nA13 ASP 82 HA 0.01 0.27 0.64 -0.75 4.63 4.79 2k4nA13 ASP 82 HB2 0.01 -0.09 0.10 -0.04 2.71 2.70 2k4nA13 ASP 82 HB3 0.01 0.11 0.19 -0.04 2.70 2.97 2k4nA13 ASN 83 H 0.02 0.37 -0.60 -0.55 8.53 7.77 2k4nA13 ASN 83 HA 0.01 0.10 0.24 -0.75 4.76 4.35 2k4nA13 ASN 83 HB2 0.00 0.01 -0.14 -0.04 2.88 2.71 2k4nA13 ASN 83 HB3 -0.01 0.21 0.09 -0.04 2.79 3.04 2k4nA13 ASN 83 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 2k4nA13 ASN 83 HD22 -0.03 -0.01 0.05 -0.04 7.74 7.70 2k4nA13 VAL 84 H -0.00 -0.18 -0.80 -0.55 8.24 6.70 2k4nA13 VAL 84 HA -0.04 0.32 0.52 -0.75 4.13 4.18 2k4nA13 VAL 84 HB -0.02 -0.15 0.06 -0.04 2.12 1.97 2k4nA13 VAL 84 HG13 -0.02 -0.01 -0.33 -0.04 0.97 0.57 2k4nA13 VAL 84 HG23 0.00 0.01 -0.06 -0.04 0.95 0.86 2k4nA13 ARG 85 H -0.10 0.89 0.46 -0.55 8.46 9.16 2k4nA13 ARG 85 HA -0.11 0.24 0.80 -0.75 4.34 4.52 2k4nA13 ARG 85 HB2 -0.29 -0.01 0.20 -0.04 1.90 1.77 2k4nA13 ARG 85 HB3 -0.33 -0.03 -0.10 -0.04 1.80 1.29 2k4nA13 ARG 85 HG2 -0.00 -0.06 -0.15 -0.04 1.67 1.42 2k4nA13 ARG 85 HG3 -0.11 0.29 0.07 -0.04 1.67 1.87 2k4nA13 ARG 85 HD2 -0.35 0.01 -0.00 -0.04 3.22 2.84 2k4nA13 ARG 85 HD3 -0.91 -0.05 -0.08 -0.04 3.22 2.13 2k4nA13 VAL 86 H -0.43 0.68 0.33 -0.55 8.24 8.28 2k4nA13 VAL 86 HA -0.16 0.25 0.91 -0.75 4.13 4.38 2k4nA13 VAL 86 HB -1.08 -0.04 0.21 -0.04 2.12 1.17 2k4nA13 VAL 86 HG13 0.20 -0.00 -0.10 -0.04 0.97 1.02 2k4nA13 VAL 86 HG23 -0.31 0.01 -0.05 -0.04 0.95 0.56 2k4nA13 VAL 87 H -0.25 0.50 0.20 -0.55 8.24 8.15 2k4nA13 VAL 87 HA -0.14 0.26 0.91 -0.75 4.13 4.40 2k4nA13 VAL 87 HB -1.11 -0.06 -0.00 -0.04 2.12 0.91 2k4nA13 VAL 87 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.74 2k4nA13 VAL 87 HG23 -0.43 0.04 -0.20 -0.04 0.95 0.33 2k4nA13 THR 88 H -0.29 0.91 0.44 -0.55 8.28 8.79 2k4nA13 THR 88 HA -0.14 0.15 0.58 -0.75 4.39 4.22 2k4nA13 THR 88 HB -1.23 0.03 -0.10 -0.04 4.32 2.97 2k4nA13 THR 88 HG23 -0.04 0.03 -0.10 -0.04 1.22 1.07 2k4nA13 ASP 89 H -0.02 0.19 0.16 -0.55 8.40 8.19 2k4nA13 ASP 89 HA 0.00 0.08 0.65 -0.75 4.63 4.61 2k4nA13 ASP 89 HB2 0.02 0.13 0.18 -0.04 2.71 3.00 2k4nA13 ASP 89 HB3 0.03 -0.05 0.21 -0.04 2.70 2.85 2k4nA13 TYR 90 H 0.10 0.33 0.50 -0.55 8.29 8.67 2k4nA13 TYR 90 HA 0.06 0.10 0.34 -0.75 4.56 4.32 2k4nA13 TYR 90 HB2 -0.05 -0.07 -0.11 -0.04 3.06 2.80 2k4nA13 TYR 90 HB3 -0.02 0.23 -0.01 -0.04 2.98 3.14 2k4nA13 TYR 90 HD2 0.01 0.00 -0.09 -0.04 7.15 7.04 2k4nA13 TYR 90 HE2 0.09 0.03 -0.06 -0.04 6.85 6.87 2k4nA13 SER 91 H 0.05 0.11 -0.03 -0.55 8.46 8.05 2k4nA13 SER 91 HA -0.10 0.18 0.53 -0.75 4.49 4.34 2k4nA13 SER 91 HB2 0.01 0.07 0.15 -0.04 3.95 4.13 2k4nA13 SER 91 HB3 -0.00 -0.05 0.10 -0.04 3.93 3.94 2k4nA13 GLU 92 H 0.02 0.05 -0.14 -0.55 8.60 7.99 2k4nA13 GLU 92 HA -0.02 0.14 0.50 -0.75 4.29 4.16 2k4nA13 GLU 92 HB2 0.05 0.02 0.11 -0.04 2.09 2.22 2k4nA13 GLU 92 HB3 0.03 0.02 0.07 -0.04 1.99 2.06 2k4nA13 GLU 92 HG2 0.01 -0.07 0.05 -0.04 2.34 2.30 2k4nA13 GLU 92 HG3 0.02 0.04 0.06 -0.04 2.34 2.42 2k4nA13 PHE 93 H 0.13 0.33 -0.31 -0.55 8.34 7.93 2k4nA13 PHE 93 HA 0.01 0.05 0.50 -0.75 4.62 4.44 2k4nA13 PHE 93 HB2 0.05 0.04 0.00 -0.04 3.15 3.20 2k4nA13 PHE 93 HB3 -0.06 0.04 0.13 -0.04 3.06 3.13 2k4nA13 PHE 93 HD2 0.12 0.00 -0.08 -0.04 7.28 7.29 2k4nA13 PHE 93 HE2 -0.03 0.01 -0.12 -0.04 7.38 7.20 2k4nA13 PHE 93 HZ -0.87 0.05 -0.09 -0.04 7.32 6.37 2k4nA13 GLN 94 H -0.17 0.61 -0.10 -0.55 8.47 8.27 2k4nA13 GLN 94 HA -0.43 0.02 0.43 -0.75 4.36 3.63 2k4nA13 GLN 94 HB2 -0.29 0.10 0.20 -0.04 2.15 2.11 2k4nA13 GLN 94 HB3 -0.24 -0.01 0.04 -0.04 2.02 1.76 2k4nA13 GLN 94 HG2 -0.39 -0.05 0.04 -0.04 2.40 1.95 2k4nA13 GLN 94 HG3 -1.04 0.12 0.10 -0.04 2.39 1.54 2k4nA13 GLN 94 HE21 -0.08 -0.03 -0.02 -0.04 6.97 6.80 2k4nA13 GLN 94 HE22 0.06 0.02 -0.02 -0.04 7.69 7.71 2k4nA13 LYS 95 H -0.15 0.29 -0.53 -0.55 8.42 7.48 2k4nA13 LYS 95 HA -0.12 0.05 0.44 -0.75 4.32 3.94 2k4nA13 LYS 95 HB2 -0.07 0.11 0.17 -0.04 1.87 2.03 2k4nA13 LYS 95 HB3 -0.08 0.17 0.19 -0.04 1.79 2.03 2k4nA13 LYS 95 HG2 -0.07 0.00 0.03 -0.04 1.46 1.39 2k4nA13 LYS 95 HG3 -0.05 -0.04 0.01 -0.04 1.46 1.34 2k4nA13 LYS 95 HD2 -0.07 0.00 -0.11 -0.04 1.69 1.47 2k4nA13 LYS 95 HD3 -0.09 -0.01 -0.39 -0.04 1.68 1.15 2k4nA13 LYS 95 HE2 -0.05 0.00 -0.05 -0.04 2.99 2.86 2k4nA13 LYS 95 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.88 2k4nA13 ILE 96 H -0.20 0.44 -0.15 -0.55 8.25 7.79 2k4nA13 ILE 96 HA -0.22 0.06 0.47 -0.75 4.18 3.74 2k4nA13 ILE 96 HB -0.38 0.10 0.09 -0.04 1.89 1.66 2k4nA13 ILE 96 HG12 -0.12 -0.01 -0.00 -0.04 1.49 1.31 2k4nA13 ILE 96 HG13 -0.10 0.19 0.10 -0.04 1.21 1.37 2k4nA13 ILE 96 HG23 -0.61 -0.00 -0.04 -0.04 0.93 0.24 2k4nA13 ILE 96 HD13 0.00 -0.02 -0.16 -0.04 0.88 0.66 2k4nA13 LEU 97 H -0.43 0.50 -0.18 -0.55 8.37 7.71 2k4nA13 LEU 97 HA -0.30 0.02 0.43 -0.75 4.35 3.75 2k4nA13 LEU 97 HB2 -0.66 0.14 0.13 -0.04 1.64 1.21 2k4nA13 LEU 97 HB3 -0.31 0.08 0.09 -0.04 1.64 1.47 2k4nA13 LEU 97 HG -0.39 -0.05 -0.07 -0.04 1.64 1.08 2k4nA13 LEU 97 HD13 -0.08 -0.02 -0.15 -0.04 0.93 0.64 2k4nA13 LEU 97 HD23 -0.36 -0.00 -0.03 -0.04 0.89 0.46 2k4nA13 LYS 98 H -0.21 0.75 -0.08 -0.55 8.42 8.32 2k4nA13 LYS 98 HA -0.11 0.07 0.48 -0.75 4.32 4.01 2k4nA13 LYS 98 HB2 -0.12 0.11 0.14 -0.04 1.87 1.96 2k4nA13 LYS 98 HB3 -0.09 -0.04 0.01 -0.04 1.79 1.62 2k4nA13 LYS 98 HG2 -0.12 -0.04 0.04 -0.04 1.46 1.30 2k4nA13 LYS 98 HG3 -0.16 0.12 0.12 -0.04 1.46 1.50 2k4nA13 LYS 98 HD2 -0.11 -0.00 -0.06 -0.04 1.69 1.48 2k4nA13 LYS 98 HD3 -0.09 -0.02 -0.01 -0.04 1.68 1.52 2k4nA13 LYS 98 HE2 -0.13 -0.03 -0.03 -0.04 2.99 2.76 2k4nA13 LYS 98 HE3 -0.08 -0.04 -0.03 -0.04 2.99 2.80 2k4nA13 LYS 99 H -0.16 0.31 -0.36 -0.55 8.42 7.66 2k4nA13 LYS 99 HA -0.08 -0.00 0.36 -0.75 4.32 3.84 2k4nA13 LYS 99 HB2 -0.11 0.01 0.12 -0.04 1.87 1.86 2k4nA13 LYS 99 HB3 -0.17 0.06 0.26 -0.04 1.79 1.90 2k4nA13 LYS 99 HG2 -0.09 0.04 -0.27 -0.04 1.46 1.10 2k4nA13 LYS 99 HG3 -0.06 -0.03 0.02 -0.04 1.46 1.34 2k4nA13 LYS 99 HD2 -0.07 -0.04 -0.02 -0.04 1.69 1.53 2k4nA13 LYS 99 HD3 -0.12 -0.04 0.01 -0.04 1.68 1.48 2k4nA13 LYS 99 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 2k4nA13 LYS 99 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.87 2k4nA13 ARG 100 H -0.14 0.46 -0.23 -0.55 8.46 7.99 2k4nA13 ARG 100 HA -0.03 0.04 0.51 -0.75 4.34 4.10 2k4nA13 ARG 100 HB2 -0.06 -0.01 0.11 -0.04 1.90 1.89 2k4nA13 ARG 100 HB3 -0.02 0.00 0.15 -0.04 1.80 1.89 2k4nA13 ARG 100 HG2 0.05 0.02 -0.19 -0.04 1.67 1.50 2k4nA13 ARG 100 HG3 0.08 -0.03 0.03 -0.04 1.67 1.71 2k4nA13 ARG 100 HD2 0.35 -0.01 -0.02 -0.04 3.22 3.50 2k4nA13 ARG 100 HD3 0.15 -0.03 -0.05 -0.04 3.22 3.25 2k4nA13 GLY 101 H -0.06 0.30 -0.15 -0.55 8.43 7.97 2k4nA13 GLY 101 HA2 -0.04 0.07 0.27 -0.51 4.01 3.80 2k4nA13 GLY 101 HA3 -0.02 0.15 0.89 -0.51 4.01 4.52 2k4nA13 THR 102 H -0.02 0.22 0.14 -0.55 8.28 8.07 2k4nA13 THR 102 HA 0.03 0.09 0.65 -0.75 4.39 4.42 2k4nA13 THR 102 HB 0.03 -0.02 0.05 -0.04 4.32 4.34 2k4nA13 THR 102 HG23 0.14 -0.00 -0.10 -0.04 1.22 1.21 2k4nA13 LYS 103 H 0.04 0.18 0.12 -0.55 8.42 8.21 2k4nA13 LYS 103 HA -0.02 0.16 0.92 -0.75 4.32 4.62 2k4nA13 LYS 103 HB2 0.02 -0.02 0.06 -0.04 1.87 1.89 2k4nA13 LYS 103 HB3 0.00 0.02 -0.05 -0.04 1.79 1.72 2k4nA13 LYS 103 HG2 -0.05 0.04 -0.17 -0.04 1.46 1.24 2k4nA13 LYS 103 HG3 -0.02 0.10 -0.20 -0.04 1.46 1.30 2k4nA13 LYS 103 HD2 -0.04 -0.02 -0.06 -0.04 1.69 1.54 2k4nA13 LYS 103 HD3 -0.04 0.02 -0.06 -0.04 1.68 1.57 2k4nA13 LYS 103 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.96 2k4nA13 LYS 103 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.85 2k4nA13 LEU 104 H 0.02 0.18 0.05 -0.55 8.37 8.09 2k4nA13 LEU 104 HA 0.15 0.10 0.51 -0.75 4.35 4.36 2k4nA13 LEU 104 HB2 0.15 0.01 0.09 -0.04 1.64 1.85 2k4nA13 LEU 104 HB3 0.19 -0.04 0.00 -0.04 1.64 1.75 2k4nA13 LEU 104 HG 0.00 0.04 -0.03 -0.04 1.64 1.62 2k4nA13 LEU 104 HD13 0.10 0.01 -0.03 -0.04 0.93 0.97 2k4nA13 LEU 104 HD23 0.05 0.02 -0.08 -0.04 0.89 0.83 2k4nA13 GLU 105 H 0.19 0.22 0.20 -0.55 8.60 8.66 2k4nA13 GLU 105 HA 0.20 0.12 0.29 -0.75 4.29 4.14 2k4nA13 GLU 105 HB2 0.18 0.03 0.17 -0.04 2.09 2.43 2k4nA13 GLU 105 HB3 0.19 0.06 -0.02 -0.04 1.99 2.18 2k4nA13 GLU 105 HG2 0.16 0.03 0.04 -0.04 2.34 2.53 2k4nA13 GLU 105 HG3 0.16 0.03 0.02 -0.04 2.34 2.50 2k4nA13 HIS 106 H 0.27 0.05 -0.26 -0.55 8.41 7.92 2k4nA13 HIS 106 HA 0.10 0.27 0.35 -0.75 4.63 4.60 2k4nA13 HIS 106 HB2 0.08 -0.04 0.07 -0.04 3.26 3.33 2k4nA13 HIS 106 HB3 0.13 -0.06 -0.03 -0.04 3.20 3.20 2k4nA13 HIS 106 HD2 -0.02 0.03 -0.02 -0.04 6.97 6.91 2k4nA13 HIS 106 HE1 0.06 -0.06 0.10 -0.04 7.75 7.81 2k4nA13 HIS 107 H 0.28 0.37 -0.72 -0.55 8.41 7.79 2k4nA13 HIS 107 HA 0.10 0.17 0.74 -0.75 4.63 4.89 2k4nA13 HIS 107 HB2 0.11 -0.10 0.03 -0.04 3.26 3.26 2k4nA13 HIS 107 HB3 0.10 0.12 0.00 -0.04 3.20 3.37 2k4nA13 HIS 107 HD2 0.06 0.01 -0.09 -0.04 6.97 6.90 2k4nA13 HIS 107 HE1 0.04 -0.02 0.01 -0.04 7.75 7.73 2k4nA13 HIS 108 H 0.23 0.41 -0.16 -0.55 8.41 8.34 2k4nA13 HIS 108 HA -0.00 0.15 0.78 -0.75 4.63 4.80 2k4nA13 HIS 108 HB2 0.08 -0.03 -0.06 -0.04 3.26 3.22 2k4nA13 HIS 108 HB3 0.07 0.06 0.07 -0.04 3.20 3.36 2k4nA13 HIS 108 HD2 0.01 -0.01 -0.00 -0.04 6.97 6.92 2k4nA13 HIS 108 HE1 -0.03 -0.02 0.03 -0.04 7.75 7.69 2k4nA13 HIS 109 H 0.04 0.12 -0.38 -0.55 8.41 7.64 2k4nA13 HIS 109 HA -0.29 0.05 0.78 -0.75 4.63 4.41 2k4nA13 HIS 109 HB2 -0.06 0.04 -0.21 -0.04 3.26 2.99 2k4nA13 HIS 109 HB3 -0.04 -0.03 -0.07 -0.04 3.20 3.02 2k4nA13 HIS 109 HD2 -0.10 -0.24 -0.12 -0.04 6.97 6.47 2k4nA13 HIS 109 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.68 2k4nA13 HIS 110 H -0.26 0.12 0.04 -0.55 8.41 7.76 2k4nA13 HIS 110 HA -0.32 0.13 0.22 -0.75 4.63 3.91 2k4nA13 HIS 110 HB2 -0.13 -0.10 0.10 -0.04 3.26 3.09 2k4nA13 HIS 110 HB3 -0.36 0.02 -0.01 -0.04 3.20 2.81 2k4nA13 HIS 110 HD2 -0.16 0.07 -0.12 -0.04 6.97 6.72 2k4nA13 HIS 110 HE1 -0.06 -0.01 -0.01 -0.04 7.75 7.63 2k4nA13 HIS 111 H 0.13 -0.03 -0.18 -0.55 8.41 7.78 2k4nA13 HIS 111 HA 0.07 0.27 0.52 -0.75 4.63 4.73 2k4nA13 HIS 111 HB2 0.06 -0.04 -0.00 -0.04 3.26 3.25 2k4nA13 HIS 111 HB3 0.05 0.01 0.05 -0.04 3.20 3.27 2k4nA13 HIS 111 HD2 0.17 0.03 0.10 -0.04 6.97 7.22 2k4nA13 HIS 111 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.66