============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 13 1.040 36.115 46.536 21.419 -99.200 -91.000 TRP6 13 1.020 36.685 48.714 22.178 -99.200 -91.000 HIS 19 0.900 30.109 41.193 30.497 -99.200 -91.000 TYR 23 0.840 28.849 38.800 25.861 -99.200 -91.000 PHE 32 1.000 32.922 23.651 19.509 -99.200 -91.000 PHE 35 1.000 25.527 25.827 12.341 -99.200 -91.000 TYR 41 0.840 37.840 21.523 11.405 -99.200 -91.000 PHE 42 1.000 37.593 23.513 18.040 -99.200 -91.000 HIS 44 0.900 42.883 19.113 20.682 -99.200 -91.000 PHE 45 1.000 39.741 22.767 22.417 -99.200 -91.000 HIS 49 0.900 27.023 25.495 29.906 -99.200 -91.000 HIS 57 0.900 39.973 28.027 20.518 -99.200 -91.000 HIS 71 0.900 46.580 47.052 14.669 -99.200 -91.000 HIS 86 0.900 42.280 29.514 12.468 -99.200 -91.000 HIS 88 0.900 49.795 27.641 5.319 -99.200 -91.000 PHE 97 1.000 37.663 30.080 8.826 -99.200 -91.000 HIS 102 0.900 23.709 32.082 12.371 -99.200 -91.000 HIS 111 0.900 25.252 37.763 26.132 -99.200 -91.000 PHE 116 1.000 22.362 41.578 15.903 -99.200 -91.000 HIS 121 0.900 21.757 40.995 11.451 -99.200 -91.000 PHE 127 1.000 35.369 42.652 12.764 -99.200 -91.000 TYR 139 0.840 41.841 27.100 2.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dn1A1 LEU 2 HA 0.03 -0.15 0.20 -0.75 4.35 3.68 2dn1A1 LEU 2 HB2 0.05 0.05 0.02 -0.04 1.64 1.72 2dn1A1 LEU 2 HB3 0.03 -0.01 -0.13 -0.04 1.64 1.49 2dn1A1 LEU 2 HG 0.09 -0.05 -0.10 -0.04 1.64 1.53 2dn1A1 LEU 2 HD13 0.09 -0.01 -0.15 -0.04 0.93 0.81 2dn1A1 LEU 2 HD23 0.19 0.01 -0.01 -0.04 0.89 1.04 2dn1A1 SER 3 H 0.01 0.02 0.11 -0.55 8.46 8.05 2dn1A1 SER 3 HA 0.00 0.27 0.71 -0.75 4.49 4.73 2dn1A1 SER 3 HB2 0.00 0.05 0.17 -0.04 3.95 4.13 2dn1A1 SER 3 HB3 0.00 0.11 0.12 -0.04 3.93 4.12 2dn1A1 PRO 4 HA -0.01 0.13 0.50 -0.51 4.44 4.55 2dn1A1 PRO 4 HB2 -0.00 -0.02 0.08 -0.04 2.28 2.30 2dn1A1 PRO 4 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 2dn1A1 PRO 4 HG2 -0.00 0.06 0.11 -0.04 2.03 2.16 2dn1A1 PRO 4 HG3 -0.00 0.11 0.11 -0.04 2.03 2.20 2dn1A1 PRO 4 HD2 -0.00 0.06 0.24 -0.04 3.68 3.94 2dn1A1 PRO 4 HD3 0.00 0.25 0.24 -0.04 3.65 4.10 2dn1A1 ALA 5 H -0.00 0.14 -0.13 -0.55 8.40 7.86 2dn1A1 ALA 5 HA -0.00 0.11 0.48 -0.75 4.34 4.17 2dn1A1 ALA 5 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 2dn1A1 ASP 6 H 0.00 0.04 -0.26 -0.55 8.40 7.63 2dn1A1 ASP 6 HA 0.01 0.03 0.52 -0.75 4.63 4.44 2dn1A1 ASP 6 HB2 0.02 0.18 0.11 -0.04 2.71 2.97 2dn1A1 ASP 6 HB3 0.04 0.08 0.01 -0.04 2.70 2.78 2dn1A1 LYS 7 H -0.00 0.56 -0.18 -0.55 8.42 8.24 2dn1A1 LYS 7 HA -0.05 0.04 0.46 -0.75 4.32 4.02 2dn1A1 LYS 7 HB2 -0.02 0.08 0.13 -0.04 1.87 2.02 2dn1A1 LYS 7 HB3 -0.05 -0.01 0.01 -0.04 1.79 1.71 2dn1A1 LYS 7 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.36 2dn1A1 LYS 7 HG3 0.00 0.11 -0.11 -0.04 1.46 1.42 2dn1A1 LYS 7 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.55 2dn1A1 LYS 7 HD3 -0.01 -0.00 -0.10 -0.04 1.68 1.53 2dn1A1 LYS 7 HE2 0.00 0.18 -0.32 -0.04 2.99 2.80 2dn1A1 LYS 7 HE3 -0.01 -0.11 -0.15 -0.04 2.99 2.69 2dn1A1 THR 8 H -0.01 0.57 -0.10 -0.55 8.28 8.19 2dn1A1 THR 8 HA -0.00 0.03 0.43 -0.75 4.39 4.09 2dn1A1 THR 8 HB 0.00 0.07 0.17 -0.04 4.32 4.53 2dn1A1 THR 8 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.09 2dn1A1 ASN 9 H 0.00 0.61 -0.11 -0.55 8.53 8.48 2dn1A1 ASN 9 HA 0.02 -0.00 0.42 -0.75 4.76 4.44 2dn1A1 ASN 9 HB2 0.01 0.07 0.20 -0.04 2.88 3.12 2dn1A1 ASN 9 HB3 0.01 -0.06 0.03 -0.04 2.79 2.74 2dn1A1 ASN 9 HD21 -0.00 -0.08 -0.15 -0.04 7.03 6.76 2dn1A1 ASN 9 HD22 -0.00 0.02 -0.12 -0.04 7.74 7.60 2dn1A1 VAL 10 H -0.02 0.71 -0.05 -0.55 8.24 8.33 2dn1A1 VAL 10 HA -0.02 -0.00 0.48 -0.75 4.13 3.83 2dn1A1 VAL 10 HB -0.17 0.11 0.13 -0.04 2.12 2.14 2dn1A1 VAL 10 HG13 -0.57 -0.01 -0.08 -0.04 0.97 0.27 2dn1A1 VAL 10 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.83 2dn1A1 LYS 11 H -0.03 0.61 -0.18 -0.55 8.42 8.27 2dn1A1 LYS 11 HA 0.13 -0.00 0.53 -0.75 4.32 4.22 2dn1A1 LYS 11 HB2 -0.01 0.26 0.24 -0.04 1.87 2.32 2dn1A1 LYS 11 HB3 0.08 -0.04 -0.01 -0.04 1.79 1.78 2dn1A1 LYS 11 HG2 -0.07 -0.02 0.00 -0.04 1.46 1.33 2dn1A1 LYS 11 HG3 -0.06 -0.05 0.03 -0.04 1.46 1.34 2dn1A1 LYS 11 HD2 -0.18 -0.08 -0.04 -0.04 1.69 1.35 2dn1A1 LYS 11 HD3 -0.19 0.02 0.00 -0.04 1.68 1.48 2dn1A1 LYS 11 HE2 -0.62 -0.04 -0.10 -0.04 2.99 2.20 2dn1A1 LYS 11 HE3 -0.47 0.06 -0.08 -0.04 2.99 2.46 2dn1A1 ALA 12 H 0.06 0.52 -0.09 -0.55 8.40 8.34 2dn1A1 ALA 12 HA 0.08 0.00 0.44 -0.75 4.34 4.11 2dn1A1 ALA 12 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 2dn1A1 ALA 13 H 0.09 0.46 -0.25 -0.55 8.40 8.15 2dn1A1 ALA 13 HA 0.08 0.01 0.41 -0.75 4.34 4.09 2dn1A1 ALA 13 HB3 0.11 0.02 0.07 -0.04 1.41 1.56 2dn1A1 TRP 14 H 0.25 0.68 -0.01 -0.55 7.97 8.34 2dn1A1 TRP 14 HA -0.01 -0.03 0.42 -0.75 4.62 4.25 2dn1A1 TRP 14 HB2 -0.08 -0.02 0.09 -0.04 3.23 3.17 2dn1A1 TRP 14 HB3 -0.06 0.10 0.20 -0.04 3.23 3.42 2dn1A1 TRP 14 HD1 -0.03 -0.03 0.00 -0.04 7.22 7.12 2dn1A1 TRP 14 HE1 -0.03 -0.03 -0.04 -0.04 10.20 10.05 2dn1A1 TRP 14 HE3 -0.04 0.19 0.03 -0.04 7.59 7.73 2dn1A1 TRP 14 HZ2 -0.03 -0.02 -0.05 -0.04 7.44 7.30 2dn1A1 TRP 14 HZ3 -0.03 -0.02 -0.02 -0.04 7.13 7.02 2dn1A1 TRP 14 HH2 -0.03 -0.02 -0.03 -0.04 7.19 7.07 2dn1A1 GLY 15 H 0.15 0.55 -0.26 -0.55 8.43 8.33 2dn1A1 GLY 15 HA2 -1.11 -0.01 0.35 -0.51 4.01 2.74 2dn1A1 GLY 15 HA3 -0.23 0.03 0.29 -0.51 4.01 3.60 2dn1A1 LYS 16 H -0.06 0.47 -0.16 -0.55 8.42 8.12 2dn1A1 LYS 16 HA -0.07 0.04 0.60 -0.75 4.32 4.13 2dn1A1 LYS 16 HB2 0.02 0.07 0.18 -0.04 1.87 2.10 2dn1A1 LYS 16 HB3 0.02 -0.05 0.03 -0.04 1.79 1.76 2dn1A1 LYS 16 HG2 0.01 0.29 0.13 -0.04 1.46 1.85 2dn1A1 LYS 16 HG3 0.02 -0.12 0.03 -0.04 1.46 1.35 2dn1A1 LYS 16 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2dn1A1 LYS 16 HD3 -0.04 -0.01 -0.15 -0.04 1.68 1.44 2dn1A1 LYS 16 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 2dn1A1 LYS 16 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2dn1A1 VAL 17 H -0.05 0.62 -0.06 -0.55 8.24 8.20 2dn1A1 VAL 17 HA 0.07 -0.00 0.39 -0.75 4.13 3.83 2dn1A1 VAL 17 HB -0.08 0.12 0.14 -0.04 2.12 2.27 2dn1A1 VAL 17 HG13 -0.14 -0.02 -0.19 -0.04 0.97 0.58 2dn1A1 VAL 17 HG23 0.17 0.03 -0.01 -0.04 0.95 1.10 2dn1A1 GLY 18 H -0.42 0.47 -0.31 -0.55 8.43 7.62 2dn1A1 GLY 18 HA2 -0.51 0.05 0.30 -0.51 4.01 3.35 2dn1A1 GLY 18 HA3 -0.29 0.02 0.37 -0.51 4.01 3.60 2dn1A1 ALA 19 H -0.31 0.18 0.22 -0.55 8.40 7.94 2dn1A1 ALA 19 HA -0.19 0.06 0.39 -0.75 4.34 3.84 2dn1A1 ALA 19 HB3 -0.22 0.02 0.16 -0.04 1.41 1.32 2dn1A1 HIS 20 H -0.40 0.57 -0.40 -0.55 8.41 7.63 2dn1A1 HIS 20 HA -0.32 0.05 0.66 -0.75 4.63 4.26 2dn1A1 HIS 20 HB2 -0.88 0.25 0.05 -0.04 3.26 2.64 2dn1A1 HIS 20 HB3 -1.34 -0.12 0.12 -0.04 3.20 1.82 2dn1A1 HIS 20 HD2 -0.14 0.23 0.08 -0.04 6.97 7.10 2dn1A1 HIS 20 HE1 -0.05 -0.02 -0.00 -0.04 7.75 7.63 2dn1A1 ALA 21 H -0.22 0.44 -0.34 -0.55 8.40 7.74 2dn1A1 ALA 21 HA -0.15 0.05 0.20 -0.75 4.34 3.69 2dn1A1 ALA 21 HB3 -0.01 0.03 0.01 -0.04 1.41 1.41 2dn1A1 GLY 22 H -0.07 0.20 -0.19 -0.55 8.43 7.82 2dn1A1 GLY 22 HA2 0.01 0.12 0.32 -0.51 4.01 3.95 2dn1A1 GLY 22 HA3 -0.01 0.06 0.25 -0.51 4.01 3.80 2dn1A1 GLU 23 H -0.07 0.18 -0.21 -0.55 8.60 7.96 2dn1A1 GLU 23 HA 0.03 0.02 0.47 -0.75 4.29 4.06 2dn1A1 GLU 23 HB2 0.01 -0.02 0.11 -0.04 2.09 2.14 2dn1A1 GLU 23 HB3 -0.07 0.18 0.17 -0.04 1.99 2.21 2dn1A1 GLU 23 HG2 0.13 -0.03 -0.18 -0.04 2.34 2.22 2dn1A1 GLU 23 HG3 0.06 -0.04 0.02 -0.04 2.34 2.34 2dn1A1 TYR 24 H -0.06 0.60 -0.13 -0.55 8.29 8.15 2dn1A1 TYR 24 HA -0.06 0.00 0.39 -0.75 4.56 4.14 2dn1A1 TYR 24 HB2 -0.04 0.09 0.05 -0.04 3.06 3.12 2dn1A1 TYR 24 HB3 -0.05 -0.04 -0.03 -0.04 2.98 2.82 2dn1A1 TYR 24 HD2 -0.18 -0.08 -0.15 -0.04 7.15 6.69 2dn1A1 TYR 24 HE2 -0.41 -0.00 -0.03 -0.04 6.85 6.36 2dn1A1 GLY 25 H 0.08 0.62 -0.14 -0.55 8.43 8.44 2dn1A1 GLY 25 HA2 0.05 0.00 0.48 -0.51 4.01 4.04 2dn1A1 GLY 25 HA3 0.04 0.16 0.35 -0.51 4.01 4.05 2dn1A1 ALA 26 H 0.05 0.51 -0.18 -0.55 8.40 8.24 2dn1A1 ALA 26 HA 0.06 0.03 0.48 -0.75 4.34 4.15 2dn1A1 ALA 26 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 2dn1A1 GLU 27 H 0.07 0.54 -0.11 -0.55 8.60 8.56 2dn1A1 GLU 27 HA 0.05 -0.03 0.49 -0.75 4.29 4.05 2dn1A1 GLU 27 HB2 0.09 -0.01 0.09 -0.04 2.09 2.22 2dn1A1 GLU 27 HB3 0.07 0.13 0.17 -0.04 1.99 2.31 2dn1A1 GLU 27 HG2 0.00 0.00 -0.23 -0.04 2.34 2.07 2dn1A1 GLU 27 HG3 0.04 -0.06 0.03 -0.04 2.34 2.30 2dn1A1 ALA 28 H 0.02 0.63 -0.16 -0.55 8.40 8.34 2dn1A1 ALA 28 HA -0.04 0.05 0.37 -0.75 4.34 3.96 2dn1A1 ALA 28 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 2dn1A1 LEU 29 H -0.06 0.56 -0.16 -0.55 8.37 8.16 2dn1A1 LEU 29 HA -0.41 0.01 0.48 -0.75 4.35 3.68 2dn1A1 LEU 29 HB2 -0.04 0.14 0.18 -0.04 1.64 1.87 2dn1A1 LEU 29 HB3 -0.33 -0.05 -0.01 -0.04 1.64 1.21 2dn1A1 LEU 29 HG -0.05 0.12 0.04 -0.04 1.64 1.72 2dn1A1 LEU 29 HD13 0.15 -0.02 -0.12 -0.04 0.93 0.90 2dn1A1 LEU 29 HD23 -0.14 -0.01 -0.03 -0.04 0.89 0.66 2dn1A1 GLU 30 H -0.03 0.58 -0.12 -0.55 8.60 8.48 2dn1A1 GLU 30 HA 0.17 0.01 0.37 -0.75 4.29 4.08 2dn1A1 GLU 30 HB2 0.11 -0.02 0.09 -0.04 2.09 2.22 2dn1A1 GLU 30 HB3 0.06 0.11 0.16 -0.04 1.99 2.28 2dn1A1 GLU 30 HG2 0.08 0.02 -0.23 -0.04 2.34 2.16 2dn1A1 GLU 30 HG3 0.14 0.00 0.04 -0.04 2.34 2.48 2dn1A1 ARG 31 H -0.04 0.66 -0.14 -0.55 8.46 8.38 2dn1A1 ARG 31 HA -0.04 -0.02 0.40 -0.75 4.34 3.93 2dn1A1 ARG 31 HB2 -0.06 0.15 0.17 -0.04 1.90 2.12 2dn1A1 ARG 31 HB3 -0.05 -0.07 -0.01 -0.04 1.80 1.64 2dn1A1 ARG 31 HG2 -0.05 -0.06 0.02 -0.04 1.67 1.53 2dn1A1 ARG 31 HG3 -0.03 0.11 0.05 -0.04 1.67 1.76 2dn1A1 ARG 31 HD2 -0.07 0.05 -0.07 -0.04 3.22 3.09 2dn1A1 ARG 31 HD3 -0.10 -0.05 -0.05 -0.04 3.22 2.99 2dn1A1 MET 32 H -0.16 0.50 -0.28 -0.55 8.47 7.99 2dn1A1 MET 32 HA 0.18 -0.00 0.47 -0.75 4.52 4.41 2dn1A1 MET 32 HB2 -0.07 0.02 0.07 -0.04 2.15 2.12 2dn1A1 MET 32 HB3 -0.43 0.13 0.16 -0.04 2.03 1.85 2dn1A1 MET 32 HG2 0.01 0.01 -0.28 -0.04 2.63 2.33 2dn1A1 MET 32 HG3 0.14 -0.07 -0.09 -0.04 2.56 2.50 2dn1A1 MET 32 HE3 -0.36 0.02 -0.07 -0.04 2.10 1.65 2dn1A1 PHE 33 H -0.30 0.61 -0.06 -0.55 8.34 8.03 2dn1A1 PHE 33 HA 0.03 0.01 0.28 -0.75 4.62 4.18 2dn1A1 PHE 33 HB2 -0.03 0.07 0.10 -0.04 3.15 3.25 2dn1A1 PHE 33 HB3 -0.03 -0.05 -0.02 -0.04 3.06 2.92 2dn1A1 PHE 33 HD2 -0.07 -0.04 -0.17 -0.04 7.28 6.96 2dn1A1 PHE 33 HE2 -0.34 -0.00 -0.14 -0.04 7.38 6.85 2dn1A1 PHE 33 HZ -1.98 -0.02 -0.08 -0.04 7.32 5.20 2dn1A1 LEU 34 H 0.07 0.54 -0.23 -0.55 8.37 8.20 2dn1A1 LEU 34 HA 0.04 0.03 0.48 -0.75 4.35 4.14 2dn1A1 LEU 34 HB2 -0.02 0.08 0.09 -0.04 1.64 1.76 2dn1A1 LEU 34 HB3 -0.02 -0.06 -0.02 -0.04 1.64 1.50 2dn1A1 LEU 34 HG 0.07 0.14 0.04 -0.04 1.64 1.85 2dn1A1 LEU 34 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.83 2dn1A1 LEU 34 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 2dn1A1 SER 35 H -0.11 0.55 -0.13 -0.55 8.46 8.23 2dn1A1 SER 35 HA -0.27 0.05 0.55 -0.75 4.49 4.07 2dn1A1 SER 35 HB2 -0.53 0.10 0.12 -0.04 3.95 3.61 2dn1A1 SER 35 HB3 -1.15 -0.10 0.00 -0.04 3.93 2.64 2dn1A1 PHE 36 H 0.00 0.63 -0.29 -0.55 8.34 8.13 2dn1A1 PHE 36 HA 0.04 0.13 0.84 -0.75 4.62 4.88 2dn1A1 PHE 36 HB2 0.04 0.08 0.18 -0.04 3.15 3.41 2dn1A1 PHE 36 HB3 0.05 -0.12 0.11 -0.04 3.06 3.05 2dn1A1 PHE 36 HD2 0.02 0.01 0.01 -0.04 7.28 7.28 2dn1A1 PHE 36 HE2 0.08 -0.00 -0.04 -0.04 7.38 7.38 2dn1A1 PHE 36 HZ 0.04 -0.02 -0.04 -0.04 7.32 7.25 2dn1A1 PRO 37 HA 0.14 0.24 0.36 -0.51 4.44 4.66 2dn1A1 PRO 37 HB2 0.06 -0.03 -0.03 -0.04 2.28 2.24 2dn1A1 PRO 37 HB3 0.05 0.08 0.11 -0.04 2.02 2.23 2dn1A1 PRO 37 HG2 0.05 -0.04 0.04 -0.04 2.03 2.05 2dn1A1 PRO 37 HG3 0.03 0.09 0.03 -0.04 2.03 2.14 2dn1A1 PRO 37 HD2 0.08 0.06 0.10 -0.04 3.68 3.88 2dn1A1 PRO 37 HD3 0.01 0.30 -0.44 -0.04 3.65 3.48 2dn1A1 THR 38 H 0.14 0.12 -0.31 -0.55 8.28 7.68 2dn1A1 THR 38 HA 0.09 0.07 0.49 -0.75 4.39 4.28 2dn1A1 THR 38 HB 0.10 0.01 0.04 -0.04 4.32 4.43 2dn1A1 THR 38 HG23 0.08 0.01 0.03 -0.04 1.22 1.29 2dn1A1 THR 39 H 0.23 0.64 -0.20 -0.55 8.28 8.40 2dn1A1 THR 39 HA 0.36 0.04 0.35 -0.75 4.39 4.39 2dn1A1 THR 39 HB 0.27 -0.05 0.05 -0.04 4.32 4.54 2dn1A1 THR 39 HG23 0.12 -0.02 0.02 -0.04 1.22 1.30 2dn1A1 LYS 40 H 0.21 0.48 -0.39 -0.55 8.42 8.17 2dn1A1 LYS 40 HA 0.05 0.02 0.34 -0.75 4.32 3.97 2dn1A1 LYS 40 HB2 0.03 0.10 0.05 -0.04 1.87 2.02 2dn1A1 LYS 40 HB3 -0.10 -0.05 0.03 -0.04 1.79 1.63 2dn1A1 LYS 40 HG2 -0.02 -0.10 0.03 -0.04 1.46 1.33 2dn1A1 LYS 40 HG3 0.15 0.11 0.16 -0.04 1.46 1.84 2dn1A1 LYS 40 HD2 -0.08 -0.08 -0.01 -0.04 1.69 1.48 2dn1A1 LYS 40 HD3 0.04 0.05 -0.03 -0.04 1.68 1.70 2dn1A1 LYS 40 HE2 0.05 0.01 0.10 -0.04 2.99 3.11 2dn1A1 LYS 40 HE3 0.02 0.01 0.03 -0.04 2.99 3.00 2dn1A1 THR 41 H 0.11 0.38 -0.35 -0.55 8.28 7.87 2dn1A1 THR 41 HA -0.01 0.06 0.29 -0.75 4.39 3.98 2dn1A1 THR 41 HB -0.10 -0.02 0.12 -0.04 4.32 4.28 2dn1A1 THR 41 HG23 0.00 0.00 0.04 -0.04 1.22 1.23 2dn1A1 TYR 42 H 0.29 0.35 -0.48 -0.55 8.29 7.90 2dn1A1 TYR 42 HA -0.11 0.15 0.68 -0.75 4.56 4.53 2dn1A1 TYR 42 HB2 -0.18 0.09 0.06 -0.04 3.06 2.99 2dn1A1 TYR 42 HB3 -0.55 -0.04 0.10 -0.04 2.98 2.45 2dn1A1 TYR 42 HD2 -0.02 0.09 0.06 -0.04 7.15 7.25 2dn1A1 TYR 42 HE2 0.02 0.14 -0.11 -0.04 6.85 6.86 2dn1A1 PHE 43 H 0.14 0.58 -0.35 -0.55 8.34 8.15 2dn1A1 PHE 43 HA -0.25 0.10 0.72 -0.75 4.62 4.43 2dn1A1 PHE 43 HB2 -0.48 0.12 0.12 -0.04 3.15 2.88 2dn1A1 PHE 43 HB3 -0.91 -0.14 0.10 -0.04 3.06 2.07 2dn1A1 PHE 43 HD2 -1.22 0.04 -0.06 -0.04 7.28 6.00 2dn1A1 PHE 43 HE2 -0.36 -0.01 -0.06 -0.04 7.38 6.90 2dn1A1 PHE 43 HZ 0.00 -0.02 -0.07 -0.04 7.32 7.19 2dn1A1 PRO 44 HA 0.05 0.11 0.35 -0.51 4.44 4.43 2dn1A1 PRO 44 HB2 0.09 -0.01 -0.06 -0.04 2.28 2.26 2dn1A1 PRO 44 HB3 0.04 0.04 0.09 -0.04 2.02 2.14 2dn1A1 PRO 44 HG2 0.21 -0.05 0.02 -0.04 2.03 2.17 2dn1A1 PRO 44 HG3 0.04 0.09 0.03 -0.04 2.03 2.16 2dn1A1 PRO 44 HD2 0.18 0.18 -0.17 -0.04 3.68 3.83 2dn1A1 PRO 44 HD3 0.02 0.37 -0.37 -0.04 3.65 3.63 2dn1A1 HIS 45 H 0.51 0.12 -0.27 -0.55 8.41 8.22 2dn1A1 HIS 45 HA 0.06 0.16 0.62 -0.75 4.63 4.72 2dn1A1 HIS 45 HB2 0.04 -0.03 0.10 -0.04 3.26 3.33 2dn1A1 HIS 45 HB3 0.05 0.01 0.03 -0.04 3.20 3.25 2dn1A1 HIS 45 HD2 0.04 -0.04 -0.10 -0.04 6.97 6.82 2dn1A1 HIS 45 HE1 0.04 0.17 0.04 -0.04 7.75 7.95 2dn1A1 PHE 46 H 0.10 0.38 -0.48 -0.55 8.34 7.80 2dn1A1 PHE 46 HA -0.12 0.07 0.84 -0.75 4.62 4.65 2dn1A1 PHE 46 HB2 -0.15 0.23 0.00 -0.04 3.15 3.19 2dn1A1 PHE 46 HB3 -0.14 -0.02 -0.30 -0.04 3.06 2.56 2dn1A1 PHE 46 HD2 -0.48 -0.09 -0.22 -0.04 7.28 6.46 2dn1A1 PHE 46 HE2 -0.05 0.03 -0.10 -0.04 7.38 7.21 2dn1A1 PHE 46 HZ -0.11 0.00 -0.05 -0.04 7.32 7.12 2dn1A1 ASP 47 H -0.02 0.08 0.12 -0.55 8.40 8.04 2dn1A1 ASP 47 HA 0.01 0.21 0.82 -0.75 4.63 4.91 2dn1A1 ASP 47 HB2 -0.00 0.10 0.12 -0.04 2.71 2.89 2dn1A1 ASP 47 HB3 -0.01 -0.09 0.21 -0.04 2.70 2.77 2dn1A1 LEU 48 H -0.04 0.24 0.02 -0.55 8.37 8.05 2dn1A1 LEU 48 HA -0.03 0.11 0.60 -0.75 4.35 4.27 2dn1A1 LEU 48 HB2 -0.17 0.02 0.01 -0.04 1.64 1.47 2dn1A1 LEU 48 HB3 -0.30 -0.00 0.10 -0.04 1.64 1.39 2dn1A1 LEU 48 HG -0.22 0.13 -0.18 -0.04 1.64 1.34 2dn1A1 LEU 48 HD13 -0.74 0.02 0.00 -0.04 0.93 0.17 2dn1A1 LEU 48 HD23 -0.66 -0.01 -0.17 -0.04 0.89 0.02 2dn1A1 SER 49 H 0.01 -0.02 -0.31 -0.55 8.46 7.59 2dn1A1 SER 49 HA 0.05 0.10 0.47 -0.75 4.49 4.36 2dn1A1 SER 49 HB2 0.04 0.05 0.06 -0.04 3.95 4.06 2dn1A1 SER 49 HB3 0.02 -0.00 0.06 -0.04 3.93 3.97 2dn1A1 HIS 50 H 0.15 0.12 0.14 -0.55 8.41 8.27 2dn1A1 HIS 50 HA 0.03 0.04 0.43 -0.75 4.63 4.37 2dn1A1 HIS 50 HB2 0.02 0.04 0.14 -0.04 3.26 3.42 2dn1A1 HIS 50 HB3 0.01 -0.00 0.11 -0.04 3.20 3.28 2dn1A1 HIS 50 HD2 0.01 -0.00 -0.11 -0.04 6.97 6.82 2dn1A1 HIS 50 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 2dn1A1 GLY 51 H -0.40 0.14 0.16 -0.55 8.43 7.78 2dn1A1 GLY 51 HA2 -0.21 0.00 0.28 -0.51 4.01 3.58 2dn1A1 GLY 51 HA3 -0.13 0.13 0.53 -0.51 4.01 4.03 2dn1A1 SER 52 H -0.03 0.42 -0.19 -0.55 8.46 8.10 2dn1A1 SER 52 HA -0.01 0.04 0.39 -0.75 4.49 4.15 2dn1A1 SER 52 HB2 0.01 0.05 -0.01 -0.04 3.95 3.96 2dn1A1 SER 52 HB3 0.03 0.02 0.14 -0.04 3.93 4.09 2dn1A1 ALA 53 H -0.02 0.21 0.25 -0.55 8.40 8.30 2dn1A1 ALA 53 HA -0.00 0.10 0.45 -0.75 4.34 4.13 2dn1A1 ALA 53 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 2dn1A1 GLN 54 H -0.04 0.10 -0.19 -0.55 8.47 7.80 2dn1A1 GLN 54 HA -0.09 0.11 0.56 -0.75 4.36 4.18 2dn1A1 GLN 54 HB2 -0.14 0.07 0.12 -0.04 2.15 2.15 2dn1A1 GLN 54 HB3 -0.74 0.07 0.03 -0.04 2.02 1.33 2dn1A1 GLN 54 HG2 -0.28 0.07 0.04 -0.04 2.40 2.19 2dn1A1 GLN 54 HG3 -0.12 -0.11 0.03 -0.04 2.39 2.15 2dn1A1 GLN 54 HE21 -0.08 0.07 0.07 -0.04 6.97 6.98 2dn1A1 GLN 54 HE22 -0.10 0.00 0.04 -0.04 7.69 7.58 2dn1A1 VAL 55 H 0.09 0.16 -0.14 -0.55 8.24 7.80 2dn1A1 VAL 55 HA 0.32 0.08 0.53 -0.75 4.13 4.31 2dn1A1 VAL 55 HB 0.10 0.06 0.09 -0.04 2.12 2.33 2dn1A1 VAL 55 HG13 0.15 -0.01 -0.06 -0.04 0.97 1.01 2dn1A1 VAL 55 HG23 0.17 0.04 0.02 -0.04 0.95 1.15 2dn1A1 LYS 56 H 0.05 0.53 -0.18 -0.55 8.42 8.27 2dn1A1 LYS 56 HA 0.05 0.02 0.44 -0.75 4.32 4.08 2dn1A1 LYS 56 HB2 0.02 0.06 0.16 -0.04 1.87 2.06 2dn1A1 LYS 56 HB3 0.02 -0.00 -0.02 -0.04 1.79 1.75 2dn1A1 LYS 56 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 2dn1A1 LYS 56 HG3 -0.01 0.00 -0.07 -0.04 1.46 1.35 2dn1A1 LYS 56 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.60 2dn1A1 LYS 56 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 2dn1A1 LYS 56 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.81 2dn1A1 LYS 56 HE3 -0.05 0.04 -0.22 -0.04 2.99 2.72 2dn1A1 GLY 57 H 0.06 0.55 -0.18 -0.55 8.43 8.32 2dn1A1 GLY 57 HA2 0.05 -0.01 0.33 -0.51 4.01 3.88 2dn1A1 GLY 57 HA3 0.07 0.08 0.31 -0.51 4.01 3.96 2dn1A1 HIS 58 H 0.27 0.52 -0.21 -0.55 8.41 8.44 2dn1A1 HIS 58 HA 0.18 0.00 0.46 -0.75 4.63 4.52 2dn1A1 HIS 58 HB2 0.47 0.08 0.12 -0.04 3.26 3.90 2dn1A1 HIS 58 HB3 0.29 0.04 0.13 -0.04 3.20 3.61 2dn1A1 HIS 58 HD2 0.13 0.01 -0.10 -0.04 6.97 6.97 2dn1A1 HIS 58 HE1 0.23 0.02 -0.03 -0.04 7.75 7.92 2dn1A1 GLY 59 H 0.14 0.67 -0.19 -0.55 8.43 8.50 2dn1A1 GLY 59 HA2 -0.01 0.02 0.23 -0.51 4.01 3.74 2dn1A1 GLY 59 HA3 0.04 0.06 0.14 -0.51 4.01 3.74 2dn1A1 LYS 60 H 0.04 0.45 -0.25 -0.55 8.42 8.10 2dn1A1 LYS 60 HA 0.01 -0.07 0.56 -0.75 4.32 4.07 2dn1A1 LYS 60 HB2 0.02 -0.03 0.10 -0.04 1.87 1.91 2dn1A1 LYS 60 HB3 0.03 0.19 0.17 -0.04 1.79 2.14 2dn1A1 LYS 60 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 2dn1A1 LYS 60 HG3 0.02 0.01 -0.27 -0.04 1.46 1.19 2dn1A1 LYS 60 HD2 0.02 -0.08 0.09 -0.04 1.69 1.68 2dn1A1 LYS 60 HD3 0.00 -0.05 0.05 -0.04 1.68 1.65 2dn1A1 LYS 60 HE2 0.02 0.00 -0.02 -0.04 2.99 2.96 2dn1A1 LYS 60 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2dn1A1 LYS 61 H -0.00 0.45 -0.15 -0.55 8.42 8.16 2dn1A1 LYS 61 HA 0.02 -0.00 0.38 -0.75 4.32 3.97 2dn1A1 LYS 61 HB2 -0.12 0.16 0.18 -0.04 1.87 2.05 2dn1A1 LYS 61 HB3 0.02 -0.05 0.01 -0.04 1.79 1.73 2dn1A1 LYS 61 HG2 0.06 -0.05 0.02 -0.04 1.46 1.45 2dn1A1 LYS 61 HG3 0.07 0.19 0.09 -0.04 1.46 1.77 2dn1A1 LYS 61 HD2 0.26 0.01 -0.00 -0.04 1.69 1.91 2dn1A1 LYS 61 HD3 0.13 -0.02 -0.01 -0.04 1.68 1.74 2dn1A1 LYS 61 HE2 0.09 -0.03 -0.03 -0.04 2.99 2.98 2dn1A1 LYS 61 HE3 0.13 0.02 -0.12 -0.04 2.99 2.99 2dn1A1 VAL 62 H -0.13 0.57 -0.12 -0.55 8.24 8.01 2dn1A1 VAL 62 HA -0.02 0.02 0.40 -0.75 4.13 3.78 2dn1A1 VAL 62 HB -0.05 0.06 0.13 -0.04 2.12 2.22 2dn1A1 VAL 62 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 2dn1A1 VAL 62 HG23 -0.20 0.04 -0.01 -0.04 0.95 0.74 2dn1A1 ALA 63 H 0.01 0.64 -0.11 -0.55 8.40 8.40 2dn1A1 ALA 63 HA 0.08 -0.00 0.40 -0.75 4.34 4.06 2dn1A1 ALA 63 HB3 0.04 0.02 -0.04 -0.04 1.41 1.39 2dn1A1 ASP 64 H 0.04 0.70 -0.15 -0.55 8.40 8.44 2dn1A1 ASP 64 HA 0.07 -0.03 0.45 -0.75 4.63 4.36 2dn1A1 ASP 64 HB2 0.04 0.14 0.16 -0.04 2.71 3.01 2dn1A1 ASP 64 HB3 0.04 -0.05 -0.01 -0.04 2.70 2.64 2dn1A1 ALA 65 H 0.04 0.59 -0.17 -0.55 8.40 8.32 2dn1A1 ALA 65 HA 0.05 0.02 0.57 -0.75 4.34 4.22 2dn1A1 ALA 65 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 2dn1A1 LEU 66 H 0.08 0.58 -0.10 -0.55 8.37 8.39 2dn1A1 LEU 66 HA 0.16 -0.00 0.48 -0.75 4.35 4.23 2dn1A1 LEU 66 HB2 0.14 0.13 0.17 -0.04 1.64 2.04 2dn1A1 LEU 66 HB3 0.27 -0.06 -0.01 -0.04 1.64 1.80 2dn1A1 LEU 66 HG 0.07 0.11 0.03 -0.04 1.64 1.81 2dn1A1 LEU 66 HD13 0.11 -0.02 -0.09 -0.04 0.93 0.90 2dn1A1 LEU 66 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 2dn1A1 THR 67 H 0.11 0.62 -0.10 -0.55 8.28 8.37 2dn1A1 THR 67 HA -0.01 0.00 0.53 -0.75 4.39 4.16 2dn1A1 THR 67 HB 0.10 0.06 0.10 -0.04 4.32 4.54 2dn1A1 THR 67 HG23 0.07 -0.02 -0.01 -0.04 1.22 1.21 2dn1A1 ASN 68 H 0.06 0.58 -0.20 -0.55 8.53 8.43 2dn1A1 ASN 68 HA 0.08 -0.01 0.41 -0.75 4.76 4.49 2dn1A1 ASN 68 HB2 0.06 0.03 0.12 -0.04 2.88 3.05 2dn1A1 ASN 68 HB3 0.06 0.14 0.16 -0.04 2.79 3.11 2dn1A1 ASN 68 HD21 -0.01 0.03 -0.01 -0.04 7.03 6.99 2dn1A1 ASN 68 HD22 0.03 0.03 -0.08 -0.04 7.74 7.68 2dn1A1 ALA 69 H 0.10 0.50 -0.27 -0.55 8.40 8.19 2dn1A1 ALA 69 HA 0.10 -0.00 0.31 -0.75 4.34 3.99 2dn1A1 ALA 69 HB3 0.13 0.03 0.08 -0.04 1.41 1.61 2dn1A1 VAL 70 H 0.11 0.56 -0.11 -0.55 8.24 8.25 2dn1A1 VAL 70 HA -0.03 0.01 0.34 -0.75 4.13 3.70 2dn1A1 VAL 70 HB -0.38 -0.06 -0.04 -0.04 2.12 1.60 2dn1A1 VAL 70 HG13 -0.63 0.00 -0.01 -0.04 0.97 0.29 2dn1A1 VAL 70 HG23 -0.32 0.04 0.11 -0.04 0.95 0.74 2dn1A1 ALA 71 H -0.13 0.58 -0.27 -0.55 8.40 8.03 2dn1A1 ALA 71 HA -0.34 -0.01 0.47 -0.75 4.34 3.71 2dn1A1 ALA 71 HB3 -0.25 0.01 0.07 -0.04 1.41 1.20 2dn1A1 HIS 72 H 0.01 0.41 -0.63 -0.55 8.41 7.65 2dn1A1 HIS 72 HA -0.04 0.10 0.74 -0.75 4.63 4.68 2dn1A1 HIS 72 HB2 -0.01 0.12 0.06 -0.04 3.26 3.39 2dn1A1 HIS 72 HB3 -0.02 -0.12 0.11 -0.04 3.20 3.12 2dn1A1 HIS 72 HD2 -0.03 0.11 -0.06 -0.04 6.97 6.95 2dn1A1 HIS 72 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.63 2dn1A1 VAL 73 H -0.04 0.27 -0.17 -0.55 8.24 7.75 2dn1A1 VAL 73 HA 0.08 0.15 0.20 -0.75 4.13 3.81 2dn1A1 VAL 73 HB -0.03 0.25 0.19 -0.04 2.12 2.49 2dn1A1 VAL 73 HG13 -0.03 -0.03 -0.07 -0.04 0.97 0.81 2dn1A1 VAL 73 HG23 0.12 -0.02 0.04 -0.04 0.95 1.04 2dn1A1 ASP 74 H 0.02 0.08 -0.34 -0.55 8.40 7.61 2dn1A1 ASP 74 HA 0.02 0.21 0.77 -0.75 4.63 4.87 2dn1A1 ASP 74 HB2 0.01 -0.01 0.01 -0.04 2.71 2.68 2dn1A1 ASP 74 HB3 0.01 0.01 0.14 -0.04 2.70 2.81 2dn1A1 ASP 75 H 0.05 0.66 -0.30 -0.55 8.40 8.26 2dn1A1 ASP 75 HA 0.01 0.14 0.73 -0.75 4.63 4.75 2dn1A1 ASP 75 HB2 0.03 0.01 -0.18 -0.04 2.71 2.53 2dn1A1 ASP 75 HB3 0.05 0.06 0.10 -0.04 2.70 2.87 2dn1A1 MET 76 H 0.02 0.24 -0.11 -0.55 8.47 8.07 2dn1A1 MET 76 HA 0.02 0.08 0.39 -0.75 4.52 4.25 2dn1A1 MET 76 HB2 -0.01 0.05 0.05 -0.04 2.15 2.19 2dn1A1 MET 76 HB3 -0.03 -0.04 -0.04 -0.04 2.03 1.88 2dn1A1 MET 76 HG2 0.07 0.10 -0.04 -0.04 2.63 2.71 2dn1A1 MET 76 HG3 0.05 0.18 0.07 -0.04 2.56 2.82 2dn1A1 MET 76 HE3 0.02 0.04 -0.00 -0.04 2.10 2.12 2dn1A1 PRO 77 HA -0.05 0.09 0.44 -0.51 4.44 4.40 2dn1A1 PRO 77 HB2 -0.03 -0.01 0.01 -0.04 2.28 2.21 2dn1A1 PRO 77 HB3 -0.04 0.07 0.03 -0.04 2.02 2.05 2dn1A1 PRO 77 HG2 -0.02 0.07 0.01 -0.04 2.03 2.05 2dn1A1 PRO 77 HG3 -0.04 0.07 0.02 -0.04 2.03 2.04 2dn1A1 PRO 77 HD2 -0.01 0.06 -0.10 -0.04 3.68 3.59 2dn1A1 PRO 77 HD3 -0.02 0.11 0.05 -0.04 3.65 3.75 2dn1A1 ASN 78 H -0.03 0.18 -0.32 -0.55 8.53 7.81 2dn1A1 ASN 78 HA -0.04 0.04 0.45 -0.75 4.76 4.45 2dn1A1 ASN 78 HB2 -0.03 -0.04 0.08 -0.04 2.88 2.85 2dn1A1 ASN 78 HB3 -0.04 0.17 0.15 -0.04 2.79 3.02 2dn1A1 ASN 78 HD21 -0.06 -0.03 -0.03 -0.04 7.03 6.87 2dn1A1 ASN 78 HD22 -0.06 0.04 -0.00 -0.04 7.74 7.67 2dn1A1 ALA 79 H -0.04 0.47 -0.02 -0.55 8.40 8.27 2dn1A1 ALA 79 HA -0.10 0.00 0.26 -0.75 4.34 3.76 2dn1A1 ALA 79 HB3 -0.03 0.00 0.02 -0.04 1.41 1.36 2dn1A1 LEU 80 H -0.04 0.64 -0.24 -0.55 8.37 8.19 2dn1A1 LEU 80 HA -0.02 0.07 0.67 -0.75 4.35 4.32 2dn1A1 LEU 80 HB2 -0.06 0.17 0.01 -0.04 1.64 1.73 2dn1A1 LEU 80 HB3 -0.07 -0.10 0.07 -0.04 1.64 1.51 2dn1A1 LEU 80 HG -0.02 -0.00 -0.08 -0.04 1.64 1.50 2dn1A1 LEU 80 HD13 -0.09 0.00 -0.02 -0.04 0.93 0.78 2dn1A1 LEU 80 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 2dn1A1 SER 81 H -0.04 0.44 -0.42 -0.55 8.46 7.90 2dn1A1 SER 81 HA -0.05 0.07 0.32 -0.75 4.49 4.08 2dn1A1 SER 81 HB2 -0.03 0.17 0.21 -0.04 3.95 4.25 2dn1A1 SER 81 HB3 -0.03 -0.05 0.13 -0.04 3.93 3.94 2dn1A1 ALA 82 H -0.02 0.22 -0.09 -0.55 8.40 7.96 2dn1A1 ALA 82 HA -0.01 0.06 0.41 -0.75 4.34 4.05 2dn1A1 ALA 82 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 2dn1A1 LEU 83 H 0.01 0.16 -0.26 -0.55 8.37 7.73 2dn1A1 LEU 83 HA 0.12 0.01 0.49 -0.75 4.35 4.21 2dn1A1 LEU 83 HB2 0.01 0.12 0.11 -0.04 1.64 1.84 2dn1A1 LEU 83 HB3 0.08 -0.00 0.00 -0.04 1.64 1.68 2dn1A1 LEU 83 HG 0.06 -0.05 0.01 -0.04 1.64 1.62 2dn1A1 LEU 83 HD13 0.05 0.01 0.02 -0.04 0.93 0.96 2dn1A1 LEU 83 HD23 0.18 -0.00 -0.00 -0.04 0.89 1.03 2dn1A1 SER 84 H -0.04 0.63 -0.15 -0.55 8.46 8.36 2dn1A1 SER 84 HA -0.11 0.07 0.58 -0.75 4.49 4.28 2dn1A1 SER 84 HB2 -0.10 0.10 0.14 -0.04 3.95 4.05 2dn1A1 SER 84 HB3 -0.17 -0.05 0.03 -0.04 3.93 3.70 2dn1A1 ASP 85 H -0.10 0.54 -0.08 -0.55 8.40 8.21 2dn1A1 ASP 85 HA -0.65 0.04 0.52 -0.75 4.63 3.78 2dn1A1 ASP 85 HB2 -0.06 0.14 0.22 -0.04 2.71 2.97 2dn1A1 ASP 85 HB3 -0.05 -0.07 0.03 -0.04 2.70 2.56 2dn1A1 LEU 86 H -0.03 0.52 -0.13 -0.55 8.37 8.19 2dn1A1 LEU 86 HA -0.03 -0.04 0.41 -0.75 4.35 3.94 2dn1A1 LEU 86 HB2 0.00 0.04 0.13 -0.04 1.64 1.77 2dn1A1 LEU 86 HB3 0.03 0.11 0.17 -0.04 1.64 1.92 2dn1A1 LEU 86 HG -0.17 -0.02 -0.19 -0.04 1.64 1.22 2dn1A1 LEU 86 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.88 2dn1A1 LEU 86 HD23 -0.05 -0.00 -0.03 -0.04 0.89 0.76 2dn1A1 HIS 87 H 0.16 0.63 -0.08 -0.55 8.41 8.58 2dn1A1 HIS 87 HA 0.04 -0.02 0.44 -0.75 4.63 4.33 2dn1A1 HIS 87 HB2 0.03 0.18 0.20 -0.04 3.26 3.64 2dn1A1 HIS 87 HB3 0.28 -0.02 0.01 -0.04 3.20 3.43 2dn1A1 HIS 87 HD2 0.01 -0.02 -0.02 -0.04 6.97 6.88 2dn1A1 HIS 87 HE1 0.09 -0.06 -0.01 -0.04 7.75 7.72 2dn1A1 ALA 88 H -0.14 0.51 -0.17 -0.55 8.40 8.05 2dn1A1 ALA 88 HA 0.06 0.07 0.72 -0.75 4.34 4.43 2dn1A1 ALA 88 HB3 -0.55 0.02 -0.06 -0.04 1.41 0.78 2dn1A1 HIS 89 H -0.15 0.67 0.05 -0.55 8.41 8.43 2dn1A1 HIS 89 HA 0.05 0.08 0.16 -0.75 4.63 4.16 2dn1A1 HIS 89 HB2 0.01 0.01 0.14 -0.04 3.26 3.38 2dn1A1 HIS 89 HB3 0.02 -0.06 0.02 -0.04 3.20 3.14 2dn1A1 HIS 89 HD2 0.00 -0.05 -0.09 -0.04 6.97 6.79 2dn1A1 HIS 89 HE1 -0.01 -0.06 0.03 -0.04 7.75 7.66 2dn1A1 LYS 90 H 0.07 0.24 0.11 -0.55 8.42 8.29 2dn1A1 LYS 90 HA 0.06 0.11 0.71 -0.75 4.32 4.44 2dn1A1 LYS 90 HB2 0.04 -0.08 0.10 -0.04 1.87 1.89 2dn1A1 LYS 90 HB3 0.00 0.12 0.23 -0.04 1.79 2.10 2dn1A1 LYS 90 HG2 -0.00 0.04 -0.22 -0.04 1.46 1.23 2dn1A1 LYS 90 HG3 0.01 -0.01 0.05 -0.04 1.46 1.46 2dn1A1 LYS 90 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2dn1A1 LYS 90 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 2dn1A1 LYS 90 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2dn1A1 LYS 90 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 2dn1A1 LEU 91 H 0.02 0.46 0.01 -0.55 8.37 8.31 2dn1A1 LEU 91 HA 0.04 0.11 0.44 -0.75 4.35 4.19 2dn1A1 LEU 91 HB2 -0.05 0.06 0.13 -0.04 1.64 1.74 2dn1A1 LEU 91 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.59 2dn1A1 LEU 91 HG -0.12 0.03 -0.07 -0.04 1.64 1.44 2dn1A1 LEU 91 HD13 -0.44 -0.03 -0.08 -0.04 0.93 0.33 2dn1A1 LEU 91 HD23 -0.06 0.01 -0.06 -0.04 0.89 0.73 2dn1A1 ARG 92 H 0.13 0.13 -0.45 -0.55 8.46 7.72 2dn1A1 ARG 92 HA 0.26 0.17 0.34 -0.75 4.34 4.36 2dn1A1 ARG 92 HB2 0.15 0.03 0.12 -0.04 1.90 2.16 2dn1A1 ARG 92 HB3 0.14 -0.09 0.11 -0.04 1.80 1.92 2dn1A1 ARG 92 HG2 0.09 0.06 -0.48 -0.04 1.67 1.29 2dn1A1 ARG 92 HG3 0.08 -0.10 -0.08 -0.04 1.67 1.53 2dn1A1 ARG 92 HD2 0.14 0.04 -0.34 -0.04 3.22 3.03 2dn1A1 ARG 92 HD3 0.09 0.17 -0.11 -0.04 3.22 3.34 2dn1A1 VAL 93 H 0.23 0.56 -0.01 -0.55 8.24 8.48 2dn1A1 VAL 93 HA 0.03 0.05 0.56 -0.75 4.13 4.01 2dn1A1 VAL 93 HB 0.26 -0.00 0.01 -0.04 2.12 2.35 2dn1A1 VAL 93 HG13 -0.55 0.01 -0.15 -0.04 0.97 0.23 2dn1A1 VAL 93 HG23 -0.18 0.01 -0.05 -0.04 0.95 0.69 2dn1A1 ASP 94 H 0.24 0.15 0.22 -0.55 8.40 8.46 2dn1A1 ASP 94 HA 0.07 0.15 0.51 -0.75 4.63 4.61 2dn1A1 ASP 94 HB2 0.18 0.14 0.20 -0.04 2.71 3.19 2dn1A1 ASP 94 HB3 0.10 -0.15 0.13 -0.04 2.70 2.74 2dn1A1 PRO 95 HA 0.46 0.12 0.34 -0.51 4.44 4.85 2dn1A1 PRO 95 HB2 0.07 -0.02 0.01 -0.04 2.28 2.30 2dn1A1 PRO 95 HB3 0.13 0.09 0.11 -0.04 2.02 2.31 2dn1A1 PRO 95 HG2 -0.06 0.02 0.11 -0.04 2.03 2.05 2dn1A1 PRO 95 HG3 -0.07 0.14 0.13 -0.04 2.03 2.19 2dn1A1 PRO 95 HD2 -0.04 0.04 0.23 -0.04 3.68 3.86 2dn1A1 PRO 95 HD3 -0.15 0.29 0.26 -0.04 3.65 4.00 2dn1A1 VAL 96 H 0.06 0.14 -0.28 -0.55 8.24 7.61 2dn1A1 VAL 96 HA 0.03 0.06 0.35 -0.75 4.13 3.81 2dn1A1 VAL 96 HB 0.01 0.02 0.00 -0.04 2.12 2.11 2dn1A1 VAL 96 HG13 -0.04 0.00 -0.09 -0.04 0.97 0.80 2dn1A1 VAL 96 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 2dn1A1 ASN 97 H 0.01 0.52 -0.39 -0.55 8.53 8.13 2dn1A1 ASN 97 HA -0.12 -0.00 0.22 -0.75 4.76 4.10 2dn1A1 ASN 97 HB2 -0.29 0.22 0.04 -0.04 2.88 2.81 2dn1A1 ASN 97 HB3 -0.26 -0.03 0.02 -0.04 2.79 2.48 2dn1A1 ASN 97 HD21 0.25 0.02 0.00 -0.04 7.03 7.26 2dn1A1 ASN 97 HD22 -0.09 0.03 0.07 -0.04 7.74 7.71 2dn1A1 PHE 98 H 0.16 0.45 -0.29 -0.55 8.34 8.11 2dn1A1 PHE 98 HA -0.05 0.01 0.49 -0.75 4.62 4.32 2dn1A1 PHE 98 HB2 -0.03 0.18 0.08 -0.04 3.15 3.34 2dn1A1 PHE 98 HB3 -0.05 -0.05 -0.01 -0.04 3.06 2.91 2dn1A1 PHE 98 HD2 -0.05 -0.00 -0.02 -0.04 7.28 7.17 2dn1A1 PHE 98 HE2 -0.13 0.06 -0.17 -0.04 7.38 7.10 2dn1A1 PHE 98 HZ -0.03 0.01 -0.09 -0.04 7.32 7.17 2dn1A1 LYS 99 H 0.06 0.36 -0.21 -0.55 8.42 8.08 2dn1A1 LYS 99 HA 0.04 0.03 0.48 -0.75 4.32 4.11 2dn1A1 LYS 99 HB2 -0.04 0.20 0.14 -0.04 1.87 2.13 2dn1A1 LYS 99 HB3 -0.03 -0.05 0.02 -0.04 1.79 1.69 2dn1A1 LYS 99 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 2dn1A1 LYS 99 HG3 0.04 0.05 0.03 -0.04 1.46 1.55 2dn1A1 LYS 99 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 2dn1A1 LYS 99 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 2dn1A1 LYS 99 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2dn1A1 LYS 99 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 2dn1A1 LEU 100 H -0.13 0.31 -0.24 -0.55 8.37 7.77 2dn1A1 LEU 100 HA -0.30 0.04 0.45 -0.75 4.35 3.79 2dn1A1 LEU 100 HB2 -0.22 0.11 0.13 -0.04 1.64 1.62 2dn1A1 LEU 100 HB3 -0.63 0.00 0.02 -0.04 1.64 0.98 2dn1A1 LEU 100 HG -0.26 0.16 -0.01 -0.04 1.64 1.49 2dn1A1 LEU 100 HD13 -0.24 -0.01 -0.04 -0.04 0.93 0.60 2dn1A1 LEU 100 HD23 -0.91 -0.01 -0.07 -0.04 0.89 -0.13 2dn1A1 LEU 101 H -0.10 0.58 -0.01 -0.55 8.37 8.31 2dn1A1 LEU 101 HA -0.03 0.04 0.48 -0.75 4.35 4.08 2dn1A1 LEU 101 HB2 -0.11 0.03 0.08 -0.04 1.64 1.60 2dn1A1 LEU 101 HB3 -0.07 0.07 0.10 -0.04 1.64 1.70 2dn1A1 LEU 101 HG -0.01 -0.03 -0.21 -0.04 1.64 1.35 2dn1A1 LEU 101 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.74 2dn1A1 LEU 101 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 2dn1A1 SER 102 H 0.03 0.61 -0.25 -0.55 8.46 8.29 2dn1A1 SER 102 HA 0.05 -0.02 0.31 -0.75 4.49 4.08 2dn1A1 SER 102 HB2 0.07 0.08 0.11 -0.04 3.95 4.16 2dn1A1 SER 102 HB3 0.07 -0.08 -0.04 -0.04 3.93 3.84 2dn1A1 HIS 103 H 0.14 0.61 -0.16 -0.55 8.41 8.44 2dn1A1 HIS 103 HA 0.06 -0.03 0.54 -0.75 4.63 4.46 2dn1A1 HIS 103 HB2 0.04 0.00 0.13 -0.04 3.26 3.39 2dn1A1 HIS 103 HB3 0.03 0.16 0.18 -0.04 3.20 3.53 2dn1A1 HIS 103 HD2 0.35 0.05 -0.09 -0.04 6.97 7.23 2dn1A1 HIS 103 HE1 0.07 -0.01 -0.03 -0.04 7.75 7.73 2dn1A1 CYS 104 H 0.06 0.53 -0.21 -0.55 8.50 8.34 2dn1A1 CYS 104 HA -0.18 -0.02 0.45 -0.75 4.58 4.08 2dn1A1 CYS 104 HB2 0.00 0.10 0.17 -0.04 2.97 3.19 2dn1A1 CYS 104 HB3 -0.04 0.02 0.09 -0.04 2.97 3.00 2dn1A1 LEU 105 H -0.01 0.63 -0.13 -0.55 8.37 8.32 2dn1A1 LEU 105 HA -0.00 0.00 0.50 -0.75 4.35 4.10 2dn1A1 LEU 105 HB2 0.05 0.15 0.17 -0.04 1.64 1.97 2dn1A1 LEU 105 HB3 0.08 -0.06 -0.02 -0.04 1.64 1.60 2dn1A1 LEU 105 HG 0.01 0.08 -0.01 -0.04 1.64 1.68 2dn1A1 LEU 105 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.80 2dn1A1 LEU 105 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 2dn1A1 LEU 106 H 0.00 0.59 -0.10 -0.55 8.37 8.31 2dn1A1 LEU 106 HA 0.06 -0.02 0.36 -0.75 4.35 4.00 2dn1A1 LEU 106 HB2 0.00 0.17 0.19 -0.04 1.64 1.97 2dn1A1 LEU 106 HB3 0.05 -0.07 -0.05 -0.04 1.64 1.53 2dn1A1 LEU 106 HG 0.13 0.15 0.01 -0.04 1.64 1.89 2dn1A1 LEU 106 HD13 0.25 -0.02 -0.02 -0.04 0.93 1.10 2dn1A1 LEU 106 HD23 0.25 -0.03 -0.11 -0.04 0.89 0.97 2dn1A1 VAL 107 H -0.25 0.68 -0.06 -0.55 8.24 8.07 2dn1A1 VAL 107 HA -0.32 -0.00 0.43 -0.75 4.13 3.48 2dn1A1 VAL 107 HB -0.25 0.10 0.12 -0.04 2.12 2.05 2dn1A1 VAL 107 HG13 -0.17 -0.01 -0.15 -0.04 0.97 0.60 2dn1A1 VAL 107 HG23 -0.45 0.05 0.01 -0.04 0.95 0.52 2dn1A1 THR 108 H -0.14 0.59 -0.22 -0.55 8.28 7.96 2dn1A1 THR 108 HA -0.14 0.01 0.46 -0.75 4.39 3.96 2dn1A1 THR 108 HB -0.04 0.12 0.15 -0.04 4.32 4.50 2dn1A1 THR 108 HG23 -0.07 0.02 -0.04 -0.04 1.22 1.09 2dn1A1 LEU 109 H -0.12 0.55 -0.19 -0.55 8.37 8.07 2dn1A1 LEU 109 HA -0.05 0.00 0.35 -0.75 4.35 3.89 2dn1A1 LEU 109 HB2 -0.03 0.13 0.13 -0.04 1.64 1.83 2dn1A1 LEU 109 HB3 0.08 -0.08 -0.03 -0.04 1.64 1.57 2dn1A1 LEU 109 HG 0.06 0.25 0.03 -0.04 1.64 1.94 2dn1A1 LEU 109 HD13 0.16 -0.03 -0.08 -0.04 0.93 0.94 2dn1A1 LEU 109 HD23 0.15 -0.02 -0.08 -0.04 0.89 0.89 2dn1A1 ALA 110 H -0.59 0.62 -0.12 -0.55 8.40 7.75 2dn1A1 ALA 110 HA -0.93 0.00 0.38 -0.75 4.34 3.05 2dn1A1 ALA 110 HB3 -0.99 0.02 0.09 -0.04 1.41 0.49 2dn1A1 ALA 111 H -0.33 0.51 -0.30 -0.55 8.40 7.73 2dn1A1 ALA 111 HA -0.26 -0.00 0.33 -0.75 4.34 3.65 2dn1A1 ALA 111 HB3 -0.34 0.00 0.08 -0.04 1.41 1.11 2dn1A1 HIS 112 H -0.20 0.34 -0.50 -0.55 8.41 7.51 2dn1A1 HIS 112 HA -0.16 0.13 0.89 -0.75 4.63 4.74 2dn1A1 HIS 112 HB2 -0.44 0.08 0.04 -0.04 3.26 2.90 2dn1A1 HIS 112 HB3 -0.19 -0.07 0.09 -0.04 3.20 2.98 2dn1A1 HIS 112 HD2 -0.69 0.25 -0.03 -0.04 6.97 6.45 2dn1A1 HIS 112 HE1 -0.12 -0.05 -0.03 -0.04 7.75 7.50 2dn1A1 LEU 113 H -0.07 0.39 -0.15 -0.55 8.37 7.99 2dn1A1 LEU 113 HA 0.05 0.14 0.88 -0.75 4.35 4.67 2dn1A1 LEU 113 HB2 0.08 0.15 0.08 -0.04 1.64 1.92 2dn1A1 LEU 113 HB3 0.12 -0.27 0.05 -0.04 1.64 1.49 2dn1A1 LEU 113 HG 0.09 0.05 -0.19 -0.04 1.64 1.56 2dn1A1 LEU 113 HD13 0.14 -0.02 -0.08 -0.04 0.93 0.92 2dn1A1 LEU 113 HD23 0.09 0.04 -0.07 -0.04 0.89 0.91 2dn1A1 PRO 114 HA 0.02 0.15 0.37 -0.51 4.44 4.47 2dn1A1 PRO 114 HB2 0.02 -0.08 0.09 -0.04 2.28 2.27 2dn1A1 PRO 114 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 2dn1A1 PRO 114 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 2dn1A1 PRO 114 HG3 -0.02 0.09 -0.01 -0.04 2.03 2.05 2dn1A1 PRO 114 HD2 0.02 0.11 0.06 -0.04 3.68 3.83 2dn1A1 PRO 114 HD3 -0.01 0.17 -0.59 -0.04 3.65 3.18 2dn1A1 ALA 115 H 0.04 0.12 -0.05 -0.55 8.40 7.96 2dn1A1 ALA 115 HA 0.04 0.12 0.41 -0.75 4.34 4.16 2dn1A1 ALA 115 HB3 0.03 -0.00 0.04 -0.04 1.41 1.43 2dn1A1 GLU 116 H 0.07 0.05 -0.31 -0.55 8.60 7.86 2dn1A1 GLU 116 HA 0.05 0.08 0.28 -0.75 4.29 3.95 2dn1A1 GLU 116 HB2 0.10 0.05 -0.01 -0.04 2.09 2.18 2dn1A1 GLU 116 HB3 0.08 -0.03 -0.05 -0.04 1.99 1.96 2dn1A1 GLU 116 HG2 0.05 0.09 -0.07 -0.04 2.34 2.37 2dn1A1 GLU 116 HG3 0.04 -0.02 -0.07 -0.04 2.34 2.26 2dn1A1 PHE 117 H 0.20 0.57 -0.28 -0.55 8.34 8.27 2dn1A1 PHE 117 HA 0.03 0.01 0.54 -0.75 4.62 4.44 2dn1A1 PHE 117 HB2 -0.01 0.09 0.09 -0.04 3.15 3.27 2dn1A1 PHE 117 HB3 -0.01 0.07 0.20 -0.04 3.06 3.28 2dn1A1 PHE 117 HD2 -0.03 0.00 -0.04 -0.04 7.28 7.17 2dn1A1 PHE 117 HE2 -0.21 -0.02 -0.02 -0.04 7.38 7.09 2dn1A1 PHE 117 HZ -0.79 -0.03 -0.04 -0.04 7.32 6.42 2dn1A1 THR 118 H -0.01 0.45 -0.33 -0.55 8.28 7.84 2dn1A1 THR 118 HA -0.00 0.22 0.54 -0.75 4.39 4.39 2dn1A1 THR 118 HB -0.02 -0.02 0.17 -0.04 4.32 4.41 2dn1A1 THR 118 HG23 0.01 0.06 0.04 -0.04 1.22 1.29 2dn1A1 PRO 119 HA -0.08 0.12 0.50 -0.51 4.44 4.47 2dn1A1 PRO 119 HB2 -0.04 -0.02 0.10 -0.04 2.28 2.27 2dn1A1 PRO 119 HB3 -0.05 0.06 0.09 -0.04 2.02 2.09 2dn1A1 PRO 119 HG2 -0.01 0.06 0.10 -0.04 2.03 2.14 2dn1A1 PRO 119 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 2dn1A1 PRO 119 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 2dn1A1 PRO 119 HD3 0.00 0.23 0.22 -0.04 3.65 4.06 2dn1A1 ALA 120 H -0.05 0.16 -0.13 -0.55 8.40 7.84 2dn1A1 ALA 120 HA -0.05 0.08 0.37 -0.75 4.34 3.99 2dn1A1 ALA 120 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 2dn1A1 VAL 121 H -0.06 0.10 -0.23 -0.55 8.24 7.49 2dn1A1 VAL 121 HA -0.02 0.01 0.48 -0.75 4.13 3.84 2dn1A1 VAL 121 HB -0.07 0.08 0.26 -0.04 2.12 2.35 2dn1A1 VAL 121 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 2dn1A1 VAL 121 HG23 0.00 -0.02 0.09 -0.04 0.95 0.98 2dn1A1 HIS 122 H -0.25 0.72 -0.13 -0.55 8.41 8.20 2dn1A1 HIS 122 HA -0.36 -0.00 0.47 -0.75 4.63 3.98 2dn1A1 HIS 122 HB2 -1.34 0.09 -0.00 -0.04 3.26 1.96 2dn1A1 HIS 122 HB3 -0.36 0.10 0.14 -0.04 3.20 3.04 2dn1A1 HIS 122 HD2 0.05 -0.11 -0.07 -0.04 6.97 6.80 2dn1A1 HIS 122 HE1 0.14 -0.00 -0.04 -0.04 7.75 7.80 2dn1A1 ALA 123 H -0.09 0.53 -0.21 -0.55 8.40 8.07 2dn1A1 ALA 123 HA -0.06 0.03 0.45 -0.75 4.34 4.00 2dn1A1 ALA 123 HB3 -0.07 0.03 0.11 -0.04 1.41 1.44 2dn1A1 SER 124 H 0.00 0.50 -0.16 -0.55 8.46 8.26 2dn1A1 SER 124 HA 0.04 -0.02 0.40 -0.75 4.49 4.16 2dn1A1 SER 124 HB2 0.02 0.09 0.15 -0.04 3.95 4.17 2dn1A1 SER 124 HB3 0.03 0.01 0.14 -0.04 3.93 4.07 2dn1A1 LEU 125 H 0.08 0.70 -0.07 -0.55 8.37 8.54 2dn1A1 LEU 125 HA 0.20 -0.00 0.48 -0.75 4.35 4.27 2dn1A1 LEU 125 HB2 0.18 0.12 0.16 -0.04 1.64 2.06 2dn1A1 LEU 125 HB3 0.22 -0.04 -0.01 -0.04 1.64 1.76 2dn1A1 LEU 125 HG 0.10 0.04 0.00 -0.04 1.64 1.74 2dn1A1 LEU 125 HD13 0.22 -0.01 -0.12 -0.04 0.93 0.98 2dn1A1 LEU 125 HD23 0.12 -0.02 0.00 -0.04 0.89 0.95 2dn1A1 ASP 126 H 0.16 0.66 -0.13 -0.55 8.40 8.54 2dn1A1 ASP 126 HA 0.15 -0.01 0.45 -0.75 4.63 4.46 2dn1A1 ASP 126 HB2 0.20 0.04 0.11 -0.04 2.71 3.02 2dn1A1 ASP 126 HB3 0.08 0.11 0.17 -0.04 2.70 3.02 2dn1A1 LYS 127 H 0.08 0.61 -0.12 -0.55 8.42 8.44 2dn1A1 LYS 127 HA 0.04 0.01 0.47 -0.75 4.32 4.09 2dn1A1 LYS 127 HB2 0.07 0.08 0.19 -0.04 1.87 2.18 2dn1A1 LYS 127 HB3 0.05 -0.02 0.03 -0.04 1.79 1.81 2dn1A1 LYS 127 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 2dn1A1 LYS 127 HG3 0.03 0.17 0.09 -0.04 1.46 1.71 2dn1A1 LYS 127 HD2 0.02 -0.06 -0.01 -0.04 1.69 1.59 2dn1A1 LYS 127 HD3 0.02 0.00 0.02 -0.04 1.68 1.67 2dn1A1 LYS 127 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.88 2dn1A1 LYS 127 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 2dn1A1 PHE 128 H 0.23 0.60 -0.10 -0.55 8.34 8.51 2dn1A1 PHE 128 HA 0.01 0.03 0.52 -0.75 4.62 4.43 2dn1A1 PHE 128 HB2 0.02 -0.01 0.11 -0.04 3.15 3.23 2dn1A1 PHE 128 HB3 0.04 0.10 0.22 -0.04 3.06 3.39 2dn1A1 PHE 128 HD2 0.03 0.03 -0.02 -0.04 7.28 7.27 2dn1A1 PHE 128 HE2 0.02 0.00 -0.16 -0.04 7.38 7.20 2dn1A1 PHE 128 HZ 0.01 0.13 0.02 -0.04 7.32 7.44 2dn1A1 LEU 129 H 0.12 0.71 -0.05 -0.55 8.37 8.59 2dn1A1 LEU 129 HA -0.33 -0.00 0.44 -0.75 4.35 3.70 2dn1A1 LEU 129 HB2 0.07 0.10 0.14 -0.04 1.64 1.90 2dn1A1 LEU 129 HB3 0.01 -0.07 0.05 -0.04 1.64 1.59 2dn1A1 LEU 129 HG 0.26 0.09 0.06 -0.04 1.64 2.01 2dn1A1 LEU 129 HD13 0.14 -0.01 -0.04 -0.04 0.93 0.97 2dn1A1 LEU 129 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 2dn1A1 ALA 130 H -0.01 0.65 -0.16 -0.55 8.40 8.34 2dn1A1 ALA 130 HA -0.03 -0.01 0.46 -0.75 4.34 4.00 2dn1A1 ALA 130 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 2dn1A1 SER 131 H -0.09 0.52 -0.26 -0.55 8.46 8.07 2dn1A1 SER 131 HA -0.07 0.00 0.38 -0.75 4.49 4.05 2dn1A1 SER 131 HB2 -0.11 0.11 0.20 -0.04 3.95 4.11 2dn1A1 SER 131 HB3 -0.06 -0.06 0.03 -0.04 3.93 3.80 2dn1A1 VAL 132 H -0.35 0.67 0.00 -0.55 8.24 8.01 2dn1A1 VAL 132 HA -0.20 -0.00 0.50 -0.75 4.13 3.67 2dn1A1 VAL 132 HB -0.33 0.11 0.17 -0.04 2.12 2.03 2dn1A1 VAL 132 HG13 -0.15 -0.02 -0.13 -0.04 0.97 0.63 2dn1A1 VAL 132 HG23 -0.66 0.03 0.02 -0.04 0.95 0.30 2dn1A1 SER 133 H -0.15 0.59 -0.25 -0.55 8.46 8.10 2dn1A1 SER 133 HA -0.31 -0.03 0.28 -0.75 4.49 3.68 2dn1A1 SER 133 HB2 -0.07 0.12 0.11 -0.04 3.95 4.06 2dn1A1 SER 133 HB3 -0.08 -0.08 -0.07 -0.04 3.93 3.66 2dn1A1 THR 134 H -0.13 0.60 -0.14 -0.55 8.28 8.05 2dn1A1 THR 134 HA -0.12 -0.00 0.43 -0.75 4.39 3.95 2dn1A1 THR 134 HB -0.09 0.14 0.18 -0.04 4.32 4.51 2dn1A1 THR 134 HG23 -0.06 -0.02 -0.08 -0.04 1.22 1.02 2dn1A1 VAL 135 H -0.15 0.51 -0.17 -0.55 8.24 7.88 2dn1A1 VAL 135 HA -0.12 0.02 0.47 -0.75 4.13 3.75 2dn1A1 VAL 135 HB -0.13 0.11 0.09 -0.04 2.12 2.14 2dn1A1 VAL 135 HG13 -0.10 -0.01 -0.14 -0.04 0.97 0.68 2dn1A1 VAL 135 HG23 -0.08 0.02 -0.08 -0.04 0.95 0.77 2dn1A1 LEU 136 H -0.30 0.55 -0.14 -0.55 8.37 7.94 2dn1A1 LEU 136 HA -0.25 -0.02 0.28 -0.75 4.35 3.60 2dn1A1 LEU 136 HB2 -0.71 0.06 0.06 -0.04 1.64 1.01 2dn1A1 LEU 136 HB3 -0.49 -0.06 0.06 -0.04 1.64 1.11 2dn1A1 LEU 136 HG -0.21 0.14 -0.01 -0.04 1.64 1.52 2dn1A1 LEU 136 HD13 -0.12 -0.03 -0.10 -0.04 0.93 0.64 2dn1A1 LEU 136 HD23 -0.16 -0.00 -0.18 -0.04 0.89 0.50 2dn1A1 THR 137 H -0.34 0.40 -0.49 -0.55 8.28 7.30 2dn1A1 THR 137 HA -0.38 0.14 0.91 -0.75 4.39 4.30 2dn1A1 THR 137 HB 0.17 -0.09 0.20 -0.04 4.32 4.56 2dn1A1 THR 137 HG23 -0.36 0.00 -0.06 -0.04 1.22 0.77 2dn1A1 SER 138 H -0.21 0.49 -0.19 -0.55 8.46 8.00 2dn1A1 SER 138 HA -0.05 0.09 0.57 -0.75 4.49 4.34 2dn1A1 SER 138 HB2 -0.06 -0.10 0.15 -0.04 3.95 3.90 2dn1A1 SER 138 HB3 -0.09 0.13 0.15 -0.04 3.93 4.09 2dn1A1 LYS 139 H -0.32 0.12 -0.31 -0.55 8.42 7.35 2dn1A1 LYS 139 HA -0.03 0.25 0.80 -0.75 4.32 4.58 2dn1A1 LYS 139 HB2 -0.36 0.10 -0.09 -0.04 1.87 1.48 2dn1A1 LYS 139 HB3 -0.10 -0.04 0.07 -0.04 1.79 1.67 2dn1A1 LYS 139 HG2 -0.16 -0.01 -0.20 -0.04 1.46 1.05 2dn1A1 LYS 139 HG3 -0.19 -0.07 -0.35 -0.04 1.46 0.80 2dn1A1 LYS 139 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.54 2dn1A1 LYS 139 HD3 -0.04 0.09 -0.17 -0.04 1.68 1.52 2dn1A1 LYS 139 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 2dn1A1 LYS 139 HE3 -0.07 0.03 -0.04 -0.04 2.99 2.86 2dn1A1 TYR 140 H -0.26 0.16 -0.19 -0.55 8.29 7.45 2dn1A1 TYR 140 HA 0.13 0.05 0.50 -0.75 4.56 4.49 2dn1A1 TYR 140 HB2 0.04 -0.02 0.00 -0.04 3.06 3.04 2dn1A1 TYR 140 HB3 0.06 0.02 0.02 -0.04 2.98 3.03 2dn1A1 TYR 140 HD2 0.05 0.07 0.05 -0.04 7.15 7.27 2dn1A1 TYR 140 HE2 0.05 0.04 0.06 -0.04 6.85 6.95 2dn1A1 ARG 141 H 0.20 0.21 0.06 -0.55 8.46 8.38 2dn1A1 ARG 141 HA 0.09 0.27 0.73 -0.75 4.34 4.67 2dn1A1 ARG 141 HB2 0.00 -0.05 0.04 -0.04 1.90 1.86 2dn1A1 ARG 141 HB3 0.04 0.08 -0.09 -0.04 1.80 1.79 2dn1A1 ARG 141 HG2 0.09 0.27 -0.12 -0.04 1.67 1.87 2dn1A1 ARG 141 HG3 -0.03 -0.04 0.04 -0.04 1.67 1.61 2dn1A1 ARG 141 HD2 -0.11 -0.04 -0.00 -0.04 3.22 3.02 2dn1A1 ARG 141 HD3 -0.21 0.01 -0.02 -0.04 3.22 2.95