============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 2 1.000 -12.548 11.321 -11.293 -99.200 -91.000 PHE 3 1.000 -7.947 4.887 -13.160 -99.200 -91.000 TYR 13 0.840 -5.598 2.617 6.006 -99.200 -91.000 HIS 16 0.900 -0.770 8.901 8.867 -99.200 -91.000 PHE 21 1.000 4.702 4.016 1.720 -99.200 -91.000 PHE 26 1.000 -0.462 2.873 -5.785 -99.200 -91.000 PHE 31 1.000 -15.290 -4.983 -14.465 -99.200 -91.000 TYR 41 0.840 5.412 -3.955 -6.500 -99.200 -91.000 PHE 50 1.000 -0.983 -1.764 -2.072 -99.200 -91.000 PHE 59 1.000 -7.253 -1.941 4.216 -99.200 -91.000 PHE 69 1.000 -2.086 -2.612 7.441 -99.200 -91.000 TYR 76 0.840 -7.982 9.284 2.708 -99.200 -91.000 HIS 82 0.900 -5.285 10.992 15.947 -99.200 -91.000 HIS 83 0.900 -6.383 17.205 12.745 -99.200 -91.000 HIS 84 0.900 0.560 14.950 12.720 -99.200 -91.000 HIS 85 0.900 0.698 18.748 13.810 -99.200 -91.000 HIS 86 0.900 1.513 16.285 21.212 -99.200 -91.000 HIS 87 0.900 -2.577 19.662 25.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3dA20 ALA 12 HA 0.10 0.02 0.21 -0.75 4.34 3.91 2k3dA20 ALA 12 HB3 0.16 0.02 0.03 -0.04 1.41 1.59 2k3dA20 PHE 13 H 0.49 0.27 0.12 -0.55 8.34 8.67 2k3dA20 PHE 13 HA -0.07 0.09 0.46 -0.75 4.62 4.35 2k3dA20 PHE 13 HB2 -0.08 0.01 0.18 -0.04 3.15 3.22 2k3dA20 PHE 13 HB3 -0.27 0.02 -0.00 -0.04 3.06 2.77 2k3dA20 PHE 13 HD2 -0.06 -0.03 0.03 -0.04 7.28 7.17 2k3dA20 PHE 13 HE2 -0.03 0.02 0.00 -0.04 7.38 7.33 2k3dA20 PHE 13 HZ -0.02 0.02 0.00 -0.04 7.32 7.28 2k3dA20 PHE 14 H 0.38 0.19 -0.05 -0.55 8.34 8.31 2k3dA20 PHE 14 HA -0.00 0.07 0.42 -0.75 4.62 4.35 2k3dA20 PHE 14 HB2 0.01 0.02 0.07 -0.04 3.15 3.22 2k3dA20 PHE 14 HB3 -0.03 0.04 -0.02 -0.04 3.06 3.01 2k3dA20 PHE 14 HD2 0.02 -0.01 0.05 -0.04 7.28 7.30 2k3dA20 PHE 14 HE2 0.01 0.03 0.02 -0.04 7.38 7.40 2k3dA20 PHE 14 HZ 0.02 0.03 0.01 -0.04 7.32 7.34 2k3dA20 ASN 15 H 0.15 0.13 -0.36 -0.55 8.53 7.90 2k3dA20 ASN 15 HA -0.01 0.05 0.38 -0.75 4.76 4.42 2k3dA20 ASN 15 HB2 0.04 0.12 0.09 -0.04 2.88 3.09 2k3dA20 ASN 15 HB3 0.01 0.02 -0.01 -0.04 2.79 2.77 2k3dA20 ASN 15 HD21 0.04 0.03 0.03 -0.04 7.03 7.09 2k3dA20 ASN 15 HD22 0.04 0.02 0.01 -0.04 7.74 7.77 2k3dA20 GLU 16 H -0.04 0.46 -0.24 -0.55 8.60 8.24 2k3dA20 GLU 16 HA -0.07 0.04 0.43 -0.75 4.29 3.93 2k3dA20 GLU 16 HB2 -0.18 0.10 0.17 -0.04 2.09 2.15 2k3dA20 GLU 16 HB3 -0.15 -0.04 0.03 -0.04 1.99 1.79 2k3dA20 GLU 16 HG2 -0.08 0.16 0.10 -0.04 2.34 2.48 2k3dA20 GLU 16 HG3 -0.19 -0.03 0.01 -0.04 2.34 2.09 2k3dA20 GLN 17 H -0.12 0.46 -0.19 -0.55 8.47 8.07 2k3dA20 GLN 17 HA -0.17 0.01 0.44 -0.75 4.36 3.89 2k3dA20 GLN 17 HB2 -0.13 0.10 0.17 -0.04 2.15 2.25 2k3dA20 GLN 17 HB3 -0.12 -0.02 0.02 -0.04 2.02 1.87 2k3dA20 GLN 17 HG2 -0.16 0.18 0.11 -0.04 2.40 2.50 2k3dA20 GLN 17 HG3 -0.17 -0.07 0.01 -0.04 2.39 2.12 2k3dA20 GLN 17 HE21 -0.17 0.01 -0.03 -0.04 6.97 6.74 2k3dA20 GLN 17 HE22 -0.13 -0.04 -0.04 -0.04 7.69 7.44 2k3dA20 LYS 18 H -0.19 0.51 -0.20 -0.55 8.42 7.98 2k3dA20 LYS 18 HA -0.58 -0.00 0.38 -0.75 4.32 3.36 2k3dA20 LYS 18 HB2 -0.27 0.14 0.15 -0.04 1.87 1.86 2k3dA20 LYS 18 HB3 -0.70 -0.04 -0.01 -0.04 1.79 1.00 2k3dA20 LYS 18 HG2 -1.55 -0.07 0.00 -0.04 1.46 -0.20 2k3dA20 LYS 18 HG3 -0.36 0.20 0.08 -0.04 1.46 1.33 2k3dA20 LYS 18 HD2 -0.15 -0.00 -0.06 -0.04 1.69 1.43 2k3dA20 LYS 18 HD3 -0.34 -0.02 -0.00 -0.04 1.68 1.27 2k3dA20 LYS 18 HE2 -0.11 -0.06 -0.02 -0.04 2.99 2.76 2k3dA20 LYS 18 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.84 2k3dA20 GLU 19 H -0.11 0.47 -0.22 -0.55 8.60 8.20 2k3dA20 GLU 19 HA 0.01 0.03 0.42 -0.75 4.29 3.99 2k3dA20 GLU 19 HB2 -0.02 0.08 0.14 -0.04 2.09 2.24 2k3dA20 GLU 19 HB3 -0.03 0.08 0.10 -0.04 1.99 2.10 2k3dA20 GLU 19 HG2 0.01 -0.02 0.05 -0.04 2.34 2.35 2k3dA20 GLU 19 HG3 0.01 0.01 0.00 -0.04 2.34 2.31 2k3dA20 LYS 20 H -0.13 0.48 -0.20 -0.55 8.42 8.01 2k3dA20 LYS 20 HA -0.08 0.03 0.42 -0.75 4.32 3.94 2k3dA20 LYS 20 HB2 -0.33 0.14 0.17 -0.04 1.87 1.81 2k3dA20 LYS 20 HB3 -0.99 -0.11 0.03 -0.04 1.79 0.68 2k3dA20 LYS 20 HG2 -0.40 -0.03 0.03 -0.04 1.46 1.02 2k3dA20 LYS 20 HG3 -0.21 0.26 0.11 -0.04 1.46 1.58 2k3dA20 LYS 20 HD2 -0.29 0.01 -0.02 -0.04 1.69 1.35 2k3dA20 LYS 20 HD3 -0.63 -0.10 0.01 -0.04 1.68 0.93 2k3dA20 LYS 20 HE2 -0.12 -0.04 -0.03 -0.04 2.99 2.77 2k3dA20 LYS 20 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.89 2k3dA20 VAL 21 H -0.09 0.49 -0.24 -0.55 8.24 7.86 2k3dA20 VAL 21 HA -0.03 -0.01 0.37 -0.75 4.13 3.71 2k3dA20 VAL 21 HB 0.18 0.13 0.10 -0.04 2.12 2.48 2k3dA20 VAL 21 HG13 0.09 -0.02 -0.19 -0.04 0.97 0.81 2k3dA20 VAL 21 HG23 0.03 0.00 -0.03 -0.04 0.95 0.91 2k3dA20 THR 22 H 0.08 0.54 -0.20 -0.55 8.28 8.15 2k3dA20 THR 22 HA -0.08 -0.01 0.32 -0.75 4.39 3.87 2k3dA20 THR 22 HB 0.00 0.11 0.14 -0.04 4.32 4.53 2k3dA20 THR 22 HG23 -0.25 -0.01 -0.12 -0.04 1.22 0.79 2k3dA20 LEU 23 H -0.01 0.53 -0.19 -0.55 8.37 8.15 2k3dA20 LEU 23 HA -0.18 0.04 0.39 -0.75 4.35 3.85 2k3dA20 LEU 23 HB2 0.06 0.02 0.10 -0.04 1.64 1.77 2k3dA20 LEU 23 HB3 0.24 0.06 0.14 -0.04 1.64 2.04 2k3dA20 LEU 23 HG 0.24 -0.01 -0.27 -0.04 1.64 1.55 2k3dA20 LEU 23 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2k3dA20 LEU 23 HD23 0.11 -0.00 -0.03 -0.04 0.89 0.93 2k3dA20 TYR 24 H 0.17 0.48 -0.19 -0.55 8.29 8.19 2k3dA20 TYR 24 HA 0.07 0.01 0.39 -0.75 4.56 4.28 2k3dA20 TYR 24 HB2 0.14 -0.05 0.10 -0.04 3.06 3.21 2k3dA20 TYR 24 HB3 -0.09 0.11 0.13 -0.04 2.98 3.09 2k3dA20 TYR 24 HD2 -0.12 0.03 -0.18 -0.04 7.15 6.83 2k3dA20 TYR 24 HE2 -0.13 -0.15 -0.06 -0.04 6.85 6.47 2k3dA20 LEU 25 H -0.08 0.55 -0.19 -0.55 8.37 8.11 2k3dA20 LEU 25 HA -0.42 0.01 0.34 -0.75 4.35 3.53 2k3dA20 LEU 25 HB2 -0.20 0.09 0.07 -0.04 1.64 1.56 2k3dA20 LEU 25 HB3 -0.08 -0.05 -0.08 -0.04 1.64 1.39 2k3dA20 LEU 25 HG -0.13 0.11 0.01 -0.04 1.64 1.60 2k3dA20 LEU 25 HD13 -0.57 -0.04 -0.19 -0.04 0.93 0.10 2k3dA20 LEU 25 HD23 -0.12 -0.01 -0.11 -0.04 0.89 0.61 2k3dA20 LYS 26 H -0.43 0.50 -0.25 -0.55 8.42 7.68 2k3dA20 LYS 26 HA -0.33 0.10 0.40 -0.75 4.32 3.74 2k3dA20 LYS 26 HB2 -0.74 0.06 0.11 -0.04 1.87 1.26 2k3dA20 LYS 26 HB3 -0.57 0.04 0.09 -0.04 1.79 1.31 2k3dA20 LYS 26 HG2 -0.37 0.01 -0.11 -0.04 1.46 0.95 2k3dA20 LYS 26 HG3 -0.32 0.01 0.04 -0.04 1.46 1.14 2k3dA20 LYS 26 HD2 -0.22 -0.00 -0.03 -0.04 1.69 1.40 2k3dA20 LYS 26 HD3 -0.41 -0.04 -0.05 -0.04 1.68 1.14 2k3dA20 LYS 26 HE2 -0.24 -0.05 -0.03 -0.04 2.99 2.63 2k3dA20 LYS 26 HE3 -0.39 -0.01 -0.01 -0.04 2.99 2.54 2k3dA20 HIS 27 H -0.32 0.42 -0.22 -0.55 8.41 7.74 2k3dA20 HIS 27 HA -0.17 0.05 0.41 -0.75 4.63 4.16 2k3dA20 HIS 27 HB2 -0.25 0.06 0.14 -0.04 3.26 3.16 2k3dA20 HIS 27 HB3 -0.16 -0.04 0.01 -0.04 3.20 2.96 2k3dA20 HIS 27 HD2 -0.09 0.05 -0.06 -0.04 6.97 6.82 2k3dA20 HIS 27 HE1 -0.14 -0.04 -0.02 -0.04 7.75 7.52 2k3dA20 ASN 28 H -0.42 0.41 -0.23 -0.55 8.53 7.75 2k3dA20 ASN 28 HA -0.27 0.03 0.66 -0.75 4.76 4.42 2k3dA20 ASN 28 HB2 -1.01 0.04 0.05 -0.04 2.88 1.91 2k3dA20 ASN 28 HB3 -0.79 -0.05 0.15 -0.04 2.79 2.05 2k3dA20 ASN 28 HD21 -2.09 -0.21 -0.01 -0.04 7.03 4.68 2k3dA20 ASN 28 HD22 -1.84 -0.03 -0.11 -0.04 7.74 5.72 2k3dA20 ILE 29 H -0.30 0.27 -0.67 -0.55 8.25 7.01 2k3dA20 ILE 29 HA -0.18 0.20 0.80 -0.75 4.18 4.25 2k3dA20 ILE 29 HB -0.08 0.01 0.06 -0.04 1.89 1.84 2k3dA20 ILE 29 HG12 -0.47 0.15 -0.31 -0.04 1.49 0.82 2k3dA20 ILE 29 HG13 -0.66 -0.03 -0.44 -0.04 1.21 0.05 2k3dA20 ILE 29 HG23 -0.03 -0.08 -0.13 -0.04 0.93 0.65 2k3dA20 ILE 29 HD13 -0.09 -0.05 -0.12 -0.04 0.88 0.58 2k3dA20 PRO 30 HA -0.07 0.18 0.50 -0.51 4.44 4.54 2k3dA20 PRO 30 HB2 -0.03 -0.02 0.04 -0.04 2.28 2.23 2k3dA20 PRO 30 HB3 -0.05 0.04 0.11 -0.04 2.02 2.08 2k3dA20 PRO 30 HG2 -0.03 -0.00 0.02 -0.04 2.03 1.98 2k3dA20 PRO 30 HG3 -0.04 0.04 0.05 -0.04 2.03 2.04 2k3dA20 PRO 30 HD2 -0.06 0.15 0.18 -0.04 3.68 3.91 2k3dA20 PRO 30 HD3 -0.09 0.19 -0.04 -0.04 3.65 3.67 2k3dA20 ASP 31 H -0.02 0.12 -0.37 -0.55 8.40 7.58 2k3dA20 ASP 31 HA -0.01 0.15 0.58 -0.75 4.63 4.60 2k3dA20 ASP 31 HB2 -0.01 0.01 -0.03 -0.04 2.71 2.64 2k3dA20 ASP 31 HB3 -0.02 -0.05 0.08 -0.04 2.70 2.67 2k3dA20 PHE 32 H 0.08 0.33 -0.58 -0.55 8.34 7.62 2k3dA20 PHE 32 HA -0.07 -0.14 0.30 -0.75 4.62 3.96 2k3dA20 PHE 32 HB2 -0.14 0.16 0.03 -0.04 3.15 3.16 2k3dA20 PHE 32 HB3 -0.12 0.06 0.06 -0.04 3.06 3.02 2k3dA20 PHE 32 HD2 -0.11 0.05 -0.37 -0.04 7.28 6.81 2k3dA20 PHE 32 HE2 -0.09 0.01 -0.22 -0.04 7.38 7.03 2k3dA20 PHE 32 HZ -0.05 -0.07 -0.20 -0.04 7.32 6.96 2k3dA20 ASN 33 H -0.69 -0.07 0.21 -0.55 8.53 7.43 2k3dA20 ASN 33 HA -0.03 0.23 0.87 -0.75 4.76 5.07 2k3dA20 ASN 33 HB2 -0.10 0.17 -0.00 -0.04 2.88 2.91 2k3dA20 ASN 33 HB3 -0.18 -0.20 0.21 -0.04 2.79 2.57 2k3dA20 ASN 33 HD21 -0.06 -0.06 -0.02 -0.04 7.03 6.85 2k3dA20 ASN 33 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.62 2k3dA20 THR 34 H -0.51 0.02 0.31 -0.55 8.28 7.56 2k3dA20 THR 34 HA -0.14 0.23 0.75 -0.75 4.39 4.47 2k3dA20 THR 34 HB -0.07 0.14 -0.10 -0.04 4.32 4.25 2k3dA20 THR 34 HG23 -0.10 -0.05 -0.02 -0.04 1.22 1.01 2k3dA20 VAL 35 H -0.05 0.27 0.19 -0.55 8.24 8.09 2k3dA20 VAL 35 HA -0.23 0.27 1.00 -0.75 4.13 4.42 2k3dA20 VAL 35 HB 0.10 0.02 -0.18 -0.04 2.12 2.02 2k3dA20 VAL 35 HG13 0.19 -0.01 -0.03 -0.04 0.97 1.07 2k3dA20 VAL 35 HG23 -0.39 0.01 -0.21 -0.04 0.95 0.31 2k3dA20 THR 36 H -0.55 0.61 0.32 -0.55 8.28 8.12 2k3dA20 THR 36 HA -0.24 0.16 0.94 -0.75 4.39 4.50 2k3dA20 THR 36 HB -1.44 -0.05 0.11 -0.04 4.32 2.90 2k3dA20 THR 36 HG23 -0.13 0.01 -0.12 -0.04 1.22 0.94 2k3dA20 PHE 37 H 0.04 0.19 0.15 -0.55 8.34 8.17 2k3dA20 PHE 37 HA -0.09 0.17 0.96 -0.75 4.62 4.92 2k3dA20 PHE 37 HB2 0.02 0.01 0.17 -0.04 3.15 3.31 2k3dA20 PHE 37 HB3 0.04 -0.03 0.06 -0.04 3.06 3.09 2k3dA20 PHE 37 HD2 0.09 0.01 -0.07 -0.04 7.28 7.27 2k3dA20 PHE 37 HE2 0.22 0.03 -0.13 -0.04 7.38 7.45 2k3dA20 PHE 37 HZ 0.10 0.07 -0.07 -0.04 7.32 7.39 2k3dA20 THR 38 H -0.00 0.70 0.48 -0.55 8.28 8.90 2k3dA20 THR 38 HA 0.05 0.13 0.78 -0.75 4.39 4.61 2k3dA20 THR 38 HB 0.05 0.02 0.09 -0.04 4.32 4.45 2k3dA20 THR 38 HG23 0.10 -0.01 -0.11 -0.04 1.22 1.17 2k3dA20 ASN 39 H 0.11 0.13 0.19 -0.55 8.53 8.41 2k3dA20 ASN 39 HA 0.11 -0.13 0.57 -0.75 4.76 4.56 2k3dA20 ASN 39 HB2 0.04 0.22 0.01 -0.04 2.88 3.10 2k3dA20 ASN 39 HB3 0.07 0.05 0.14 -0.04 2.79 3.01 2k3dA20 ASN 39 HD21 0.01 0.08 -0.19 -0.04 7.03 6.90 2k3dA20 ASN 39 HD22 0.04 -0.03 -0.11 -0.04 7.74 7.60 2k3dA20 GLU 40 H 0.09 0.44 0.32 -0.55 8.60 8.89 2k3dA20 GLU 40 HA 0.03 0.19 0.75 -0.75 4.29 4.51 2k3dA20 GLU 40 HB2 0.03 0.00 -0.12 -0.04 2.09 1.96 2k3dA20 GLU 40 HB3 0.01 -0.19 0.13 -0.04 1.99 1.89 2k3dA20 GLU 40 HG2 0.02 -0.15 -0.70 -0.04 2.34 1.47 2k3dA20 GLU 40 HG3 0.01 -0.04 -0.19 -0.04 2.34 2.09 2k3dA20 GLU 41 H 0.00 0.06 0.10 -0.55 8.60 8.21 2k3dA20 GLU 41 HA 0.08 0.10 0.39 -0.75 4.29 4.11 2k3dA20 GLU 41 HB2 -0.13 -0.00 0.07 -0.04 2.09 1.99 2k3dA20 GLU 41 HB3 -0.22 -0.08 0.23 -0.04 1.99 1.87 2k3dA20 GLU 41 HG2 0.01 0.04 0.06 -0.04 2.34 2.42 2k3dA20 GLU 41 HG3 -0.02 -0.04 0.09 -0.04 2.34 2.34 2k3dA20 PHE 42 H -0.26 0.15 0.17 -0.55 8.34 7.85 2k3dA20 PHE 42 HA 0.05 -0.08 1.04 -0.75 4.62 4.86 2k3dA20 PHE 42 HB2 0.03 0.29 0.15 -0.04 3.15 3.57 2k3dA20 PHE 42 HB3 0.04 -0.03 0.09 -0.04 3.06 3.12 2k3dA20 PHE 42 HD2 0.02 0.06 -0.11 -0.04 7.28 7.21 2k3dA20 PHE 42 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 2k3dA20 PHE 42 HZ 0.01 0.00 0.01 -0.04 7.32 7.30 2k3dA20 ASN 43 H 0.11 -0.02 -0.15 -0.55 8.53 7.93 2k3dA20 ASN 43 HA -0.07 0.20 0.58 -0.75 4.76 4.73 2k3dA20 ASN 43 HB2 0.05 -0.05 -0.27 -0.04 2.88 2.57 2k3dA20 ASN 43 HB3 0.03 -0.05 -0.08 -0.04 2.79 2.64 2k3dA20 ASN 43 HD21 0.03 -0.01 -0.13 -0.04 7.03 6.88 2k3dA20 ASN 43 HD22 0.02 0.02 -0.15 -0.04 7.74 7.59 2k3dA20 PRO 44 HA 0.12 0.10 0.29 -0.51 4.44 4.44 2k3dA20 PRO 44 HB2 0.03 0.00 -0.01 -0.04 2.28 2.26 2k3dA20 PRO 44 HB3 0.04 0.06 0.06 -0.04 2.02 2.15 2k3dA20 PRO 44 HG2 0.01 0.04 0.06 -0.04 2.03 2.09 2k3dA20 PRO 44 HG3 0.02 0.08 0.08 -0.04 2.03 2.16 2k3dA20 PRO 44 HD2 0.00 0.05 0.15 -0.04 3.68 3.84 2k3dA20 PRO 44 HD3 -0.04 0.20 0.19 -0.04 3.65 3.96 2k3dA20 ILE 45 H 0.04 0.01 -0.39 -0.55 8.25 7.37 2k3dA20 ILE 45 HA 0.03 0.10 0.42 -0.75 4.18 3.98 2k3dA20 ILE 45 HB 0.02 0.00 0.04 -0.04 1.89 1.92 2k3dA20 ILE 45 HG12 0.02 -0.05 -0.14 -0.04 1.49 1.28 2k3dA20 ILE 45 HG13 0.02 0.04 0.07 -0.04 1.21 1.29 2k3dA20 ILE 45 HG23 0.04 -0.04 -0.19 -0.04 0.93 0.70 2k3dA20 ILE 45 HD13 0.02 0.03 0.04 -0.04 0.88 0.93 2k3dA20 GLY 46 H 0.07 0.05 -0.45 -0.55 8.43 7.55 2k3dA20 GLY 46 HA2 0.05 0.12 0.32 -0.51 4.01 3.99 2k3dA20 GLY 46 HA3 0.03 -0.07 0.41 -0.51 4.01 3.88 2k3dA20 ILE 47 H 0.03 0.11 0.17 -0.55 8.25 8.02 2k3dA20 ILE 47 HA 0.15 0.17 1.06 -0.75 4.18 4.81 2k3dA20 ILE 47 HB 0.12 0.12 0.08 -0.04 1.89 2.17 2k3dA20 ILE 47 HG12 -0.04 -0.06 0.14 -0.04 1.49 1.48 2k3dA20 ILE 47 HG13 0.00 -0.06 -0.01 -0.04 1.21 1.10 2k3dA20 ILE 47 HG23 0.01 0.02 -0.10 -0.04 0.93 0.82 2k3dA20 ILE 47 HD13 -0.27 0.02 -0.03 -0.04 0.88 0.57 2k3dA20 SER 48 H 0.12 0.53 0.35 -0.55 8.46 8.91 2k3dA20 SER 48 HA 0.07 0.14 0.86 -0.75 4.49 4.80 2k3dA20 SER 48 HB2 0.02 -0.10 -0.23 -0.04 3.95 3.59 2k3dA20 SER 48 HB3 0.04 0.11 -0.11 -0.04 3.93 3.93 2k3dA20 ILE 49 H 0.10 0.64 0.35 -0.55 8.25 8.79 2k3dA20 ILE 49 HA 0.13 0.05 1.01 -0.75 4.18 4.61 2k3dA20 ILE 49 HB 0.16 0.07 0.15 -0.04 1.89 2.23 2k3dA20 ILE 49 HG12 0.13 0.02 -0.05 -0.04 1.49 1.54 2k3dA20 ILE 49 HG13 0.09 -0.07 -0.38 -0.04 1.21 0.82 2k3dA20 ILE 49 HG23 0.26 -0.01 -0.11 -0.04 0.93 1.02 2k3dA20 ILE 49 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 2k3dA20 ASP 50 H 0.08 0.07 0.26 -0.55 8.40 8.26 2k3dA20 ASP 50 HA -0.19 0.44 1.12 -0.75 4.63 5.25 2k3dA20 ASP 50 HB2 -0.01 -0.05 -0.20 -0.04 2.71 2.41 2k3dA20 ASP 50 HB3 -0.03 -0.00 -0.09 -0.04 2.70 2.53 2k3dA20 GLY 51 H -0.83 0.51 0.43 -0.55 8.43 7.99 2k3dA20 GLY 51 HA2 -0.33 -0.00 0.61 -0.51 4.01 3.78 2k3dA20 GLY 51 HA3 -0.65 0.10 0.55 -0.51 4.01 3.50 2k3dA20 TYR 52 H -0.79 0.41 0.39 -0.55 8.29 7.75 2k3dA20 TYR 52 HA 0.11 0.30 0.98 -0.75 4.56 5.19 2k3dA20 TYR 52 HB2 -0.01 0.27 -0.04 -0.04 3.06 3.23 2k3dA20 TYR 52 HB3 -0.06 0.00 -0.17 -0.04 2.98 2.72 2k3dA20 TYR 52 HD2 -0.07 -0.04 -0.35 -0.04 7.15 6.65 2k3dA20 TYR 52 HE2 -0.05 0.00 -0.13 -0.04 6.85 6.63 2k3dA20 ILE 53 H 0.22 0.54 0.32 -0.55 8.25 8.77 2k3dA20 ILE 53 HA -0.10 0.26 1.12 -0.75 4.18 4.70 2k3dA20 ILE 53 HB -0.27 -0.05 0.17 -0.04 1.89 1.70 2k3dA20 ILE 53 HG12 0.12 0.08 0.10 -0.04 1.49 1.75 2k3dA20 ILE 53 HG13 0.01 -0.02 -0.10 -0.04 1.21 1.06 2k3dA20 ILE 53 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 2k3dA20 ILE 53 HD13 0.01 0.01 -0.08 -0.04 0.88 0.77 2k3dA20 ASN 54 H -0.19 0.37 0.31 -0.55 8.53 8.48 2k3dA20 ASN 54 HA -0.08 0.03 0.36 -0.75 4.76 4.32 2k3dA20 ASN 54 HB2 -0.02 0.15 -0.13 -0.04 2.88 2.84 2k3dA20 ASN 54 HB3 -0.03 0.02 0.20 -0.04 2.79 2.94 2k3dA20 ASN 54 HD21 -0.07 -0.02 -0.21 -0.04 7.03 6.69 2k3dA20 ASN 54 HD22 -0.11 0.17 -0.08 -0.04 7.74 7.68 2k3dA20 ASN 55 H 0.07 0.06 -0.42 -0.55 8.53 7.69 2k3dA20 ASN 55 HA 0.23 -0.01 0.10 -0.75 4.76 4.32 2k3dA20 ASN 55 HB2 0.01 0.16 -0.12 -0.04 2.88 2.89 2k3dA20 ASN 55 HB3 0.02 -0.02 0.11 -0.04 2.79 2.87 2k3dA20 ASN 55 HD21 0.00 0.01 -0.09 -0.04 7.03 6.90 2k3dA20 ASN 55 HD22 0.00 0.05 -0.12 -0.04 7.74 7.63 2k3dA20 ASP 56 H 0.10 0.39 -0.68 -0.55 8.40 7.66 2k3dA20 ASP 56 HA -0.07 0.12 0.88 -0.75 4.63 4.81 2k3dA20 ASP 56 HB2 0.02 0.18 0.17 -0.04 2.71 3.04 2k3dA20 ASP 56 HB3 -0.01 -0.21 0.04 -0.04 2.70 2.48 2k3dA20 LYS 57 H -0.18 0.25 0.05 -0.55 8.42 7.98 2k3dA20 LYS 57 HA -0.35 0.08 0.23 -0.75 4.32 3.53 2k3dA20 LYS 57 HB2 -0.14 -0.02 0.06 -0.04 1.87 1.73 2k3dA20 LYS 57 HB3 -0.14 0.03 -0.03 -0.04 1.79 1.60 2k3dA20 LYS 57 HG2 -0.48 0.01 -0.05 -0.04 1.46 0.90 2k3dA20 LYS 57 HG3 -0.34 0.02 -0.02 -0.04 1.46 1.09 2k3dA20 LYS 57 HD2 -0.13 0.01 -0.00 -0.04 1.69 1.52 2k3dA20 LYS 57 HD3 -0.13 0.00 -0.03 -0.04 1.68 1.48 2k3dA20 LYS 57 HE2 -0.10 0.01 -0.02 -0.04 2.99 2.83 2k3dA20 LYS 57 HE3 -0.21 -0.00 -0.05 -0.04 2.99 2.69 2k3dA20 ASN 58 H -0.05 0.05 -0.31 -0.55 8.53 7.67 2k3dA20 ASN 58 HA -0.01 0.06 0.39 -0.75 4.76 4.45 2k3dA20 ASN 58 HB2 -0.00 -0.00 0.03 -0.04 2.88 2.86 2k3dA20 ASN 58 HB3 0.01 -0.02 -0.02 -0.04 2.79 2.72 2k3dA20 ASN 58 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 2k3dA20 ASN 58 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 2k3dA20 LEU 59 H 0.03 0.15 -0.40 -0.55 8.37 7.60 2k3dA20 LEU 59 HA 0.10 -0.01 0.58 -0.75 4.35 4.27 2k3dA20 LEU 59 HB2 0.10 0.14 0.29 -0.04 1.64 2.12 2k3dA20 LEU 59 HB3 0.12 -0.01 0.12 -0.04 1.64 1.83 2k3dA20 LEU 59 HG 0.04 -0.12 -0.03 -0.04 1.64 1.49 2k3dA20 LEU 59 HD13 0.03 0.04 -0.02 -0.04 0.93 0.94 2k3dA20 LEU 59 HD23 0.06 -0.00 -0.23 -0.04 0.89 0.68 2k3dA20 SER 60 H 0.10 0.36 0.08 -0.55 8.46 8.45 2k3dA20 SER 60 HA 0.12 0.29 1.05 -0.75 4.49 5.19 2k3dA20 SER 60 HB2 0.04 -0.06 0.10 -0.04 3.95 3.98 2k3dA20 SER 60 HB3 -0.01 -0.06 0.08 -0.04 3.93 3.89 2k3dA20 PHE 61 H -0.40 0.54 0.42 -0.55 8.34 8.35 2k3dA20 PHE 61 HA 0.12 0.09 0.87 -0.75 4.62 4.95 2k3dA20 PHE 61 HB2 0.17 0.08 0.02 -0.04 3.15 3.38 2k3dA20 PHE 61 HB3 0.15 0.03 -0.19 -0.04 3.06 3.00 2k3dA20 PHE 61 HD2 0.10 0.03 -0.35 -0.04 7.28 7.03 2k3dA20 PHE 61 HE2 0.05 -0.03 -0.35 -0.04 7.38 7.02 2k3dA20 PHE 61 HZ -0.48 -0.02 -0.25 -0.04 7.32 6.53 2k3dA20 THR 62 H 0.28 0.72 0.33 -0.55 8.28 9.06 2k3dA20 THR 62 HA 0.08 0.32 1.12 -0.75 4.39 5.17 2k3dA20 THR 62 HB 0.10 -0.05 0.08 -0.04 4.32 4.41 2k3dA20 THR 62 HG23 0.06 0.00 -0.15 -0.04 1.22 1.09 2k3dA20 ALA 63 H 0.19 0.70 0.36 -0.55 8.40 9.11 2k3dA20 ALA 63 HA 0.23 0.15 1.01 -0.75 4.34 4.97 2k3dA20 ALA 63 HB3 0.21 0.02 -0.11 -0.04 1.41 1.48 2k3dA20 GLY 64 H 0.11 0.56 0.21 -0.55 8.43 8.76 2k3dA20 GLY 64 HA2 0.06 0.18 0.93 -0.51 4.01 4.68 2k3dA20 GLY 64 HA3 0.05 -0.03 0.34 -0.51 4.01 3.86 2k3dA20 LYS 65 H 0.03 0.56 0.25 -0.55 8.42 8.71 2k3dA20 LYS 65 HA -0.03 0.00 0.37 -0.75 4.32 3.90 2k3dA20 LYS 65 HB2 0.01 -0.26 0.06 -0.04 1.87 1.63 2k3dA20 LYS 65 HB3 0.01 -0.02 -0.05 -0.04 1.79 1.68 2k3dA20 LYS 65 HG2 -0.03 0.02 -0.16 -0.04 1.46 1.25 2k3dA20 LYS 65 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.38 2k3dA20 LYS 65 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2k3dA20 LYS 65 HD3 0.00 0.06 -0.01 -0.04 1.68 1.69 2k3dA20 LYS 65 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.92 2k3dA20 LYS 65 HE3 0.01 0.06 0.02 -0.04 2.99 3.04 2k3dA20 ASP 66 H 0.00 0.13 0.36 -0.55 8.40 8.35 2k3dA20 ASP 66 HA -0.05 0.04 0.63 -0.75 4.63 4.50 2k3dA20 ASP 66 HB2 0.01 0.07 0.27 -0.04 2.71 3.01 2k3dA20 ASP 66 HB3 -0.00 -0.12 0.11 -0.04 2.70 2.65 2k3dA20 VAL 67 H -0.10 0.18 0.16 -0.55 8.24 7.92 2k3dA20 VAL 67 HA -0.01 0.11 0.17 -0.75 4.13 3.64 2k3dA20 VAL 67 HB -0.16 -0.10 0.01 -0.04 2.12 1.83 2k3dA20 VAL 67 HG13 -0.39 0.01 -0.01 -0.04 0.97 0.54 2k3dA20 VAL 67 HG23 -0.21 0.02 -0.06 -0.04 0.95 0.65 2k3dA20 LYS 68 H 0.01 -0.10 -1.19 -0.55 8.42 6.58 2k3dA20 LYS 68 HA 0.04 -0.04 0.38 -0.75 4.32 3.95 2k3dA20 LYS 68 HB2 0.03 -0.08 0.06 -0.04 1.87 1.84 2k3dA20 LYS 68 HB3 0.02 0.04 0.06 -0.04 1.79 1.87 2k3dA20 LYS 68 HG2 0.02 0.06 -0.16 -0.04 1.46 1.33 2k3dA20 LYS 68 HG3 0.03 -0.02 0.06 -0.04 1.46 1.49 2k3dA20 LYS 68 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 2k3dA20 LYS 68 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2k3dA20 LYS 68 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 2k3dA20 LYS 68 HE3 0.01 0.00 -0.00 -0.04 2.99 2.97 2k3dA20 ILE 69 H 0.06 0.38 -0.09 -0.55 8.25 8.05 2k3dA20 ILE 69 HA -0.06 0.18 0.91 -0.75 4.18 4.45 2k3dA20 ILE 69 HB 0.02 -0.02 0.19 -0.04 1.89 2.04 2k3dA20 ILE 69 HG12 -0.03 0.08 -0.05 -0.04 1.49 1.45 2k3dA20 ILE 69 HG13 0.00 -0.11 -0.29 -0.04 1.21 0.77 2k3dA20 ILE 69 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 2k3dA20 ILE 69 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 2k3dA20 PHE 70 H -0.38 0.29 0.15 -0.55 8.34 7.83 2k3dA20 PHE 70 HA 0.05 0.06 0.92 -0.75 4.62 4.90 2k3dA20 PHE 70 HB2 0.12 0.09 0.06 -0.04 3.15 3.39 2k3dA20 PHE 70 HB3 0.02 -0.03 -0.20 -0.04 3.06 2.81 2k3dA20 PHE 70 HD2 0.00 0.13 -0.33 -0.04 7.28 7.04 2k3dA20 PHE 70 HE2 -0.06 -0.01 -0.10 -0.04 7.38 7.17 2k3dA20 PHE 70 HZ 0.39 -0.00 -0.06 -0.04 7.32 7.60 2k3dA20 SER 71 H 0.26 0.85 0.43 -0.55 8.46 9.46 2k3dA20 SER 71 HA -0.05 0.18 0.93 -0.75 4.49 4.80 2k3dA20 SER 71 HB2 0.01 -0.01 -0.07 -0.04 3.95 3.83 2k3dA20 SER 71 HB3 0.07 -0.05 0.05 -0.04 3.93 3.96 2k3dA20 SER 72 H 0.04 0.26 0.22 -0.55 8.46 8.44 2k3dA20 SER 72 HA 0.19 0.10 0.81 -0.75 4.49 4.84 2k3dA20 SER 72 HB2 0.14 -0.01 0.03 -0.04 3.95 4.07 2k3dA20 SER 72 HB3 0.27 0.05 -0.13 -0.04 3.93 4.09 2k3dA20 SER 73 H 0.11 0.34 0.25 -0.55 8.46 8.62 2k3dA20 SER 73 HA 0.03 0.14 0.58 -0.75 4.49 4.49 2k3dA20 SER 73 HB2 0.04 -0.08 0.26 -0.04 3.95 4.12 2k3dA20 SER 73 HB3 0.05 0.12 0.22 -0.04 3.93 4.29 2k3dA20 GLU 74 H 0.02 0.18 0.22 -0.55 8.60 8.48 2k3dA20 GLU 74 HA 0.01 0.16 0.48 -0.75 4.29 4.18 2k3dA20 GLU 74 HB2 0.01 -0.04 0.17 -0.04 2.09 2.19 2k3dA20 GLU 74 HB3 0.01 0.07 0.06 -0.04 1.99 2.09 2k3dA20 GLU 74 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 2k3dA20 GLU 74 HG3 0.00 0.06 0.07 -0.04 2.34 2.43 2k3dA20 GLU 75 H 0.03 0.07 -0.06 -0.55 8.60 8.09 2k3dA20 GLU 75 HA 0.04 0.13 0.41 -0.75 4.29 4.12 2k3dA20 GLU 75 HB2 0.05 0.01 0.02 -0.04 2.09 2.12 2k3dA20 GLU 75 HB3 0.04 0.06 -0.04 -0.04 1.99 2.01 2k3dA20 GLU 75 HG2 0.02 -0.10 0.08 -0.04 2.34 2.30 2k3dA20 GLU 75 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 2k3dA20 LEU 76 H 0.08 0.01 -0.32 -0.55 8.37 7.59 2k3dA20 LEU 76 HA 0.14 0.14 0.52 -0.75 4.35 4.40 2k3dA20 LEU 76 HB2 0.16 -0.07 0.06 -0.04 1.64 1.74 2k3dA20 LEU 76 HB3 0.15 -0.02 0.06 -0.04 1.64 1.79 2k3dA20 LEU 76 HG 0.38 0.04 -0.12 -0.04 1.64 1.90 2k3dA20 LEU 76 HD13 0.18 -0.01 -0.02 -0.04 0.93 1.05 2k3dA20 LEU 76 HD23 0.30 -0.01 -0.19 -0.04 0.89 0.96 2k3dA20 ASP 77 H 0.05 0.20 -0.41 -0.55 8.40 7.69 2k3dA20 ASP 77 HA -0.16 0.04 0.39 -0.75 4.63 4.14 2k3dA20 ASP 77 HB2 -0.04 0.10 0.02 -0.04 2.71 2.75 2k3dA20 ASP 77 HB3 0.00 0.03 0.19 -0.04 2.70 2.88 2k3dA20 LYS 78 H 0.06 0.38 -0.11 -0.55 8.42 8.19 2k3dA20 LYS 78 HA 0.06 0.07 0.37 -0.75 4.32 4.08 2k3dA20 LYS 78 HB2 0.04 -0.01 0.07 -0.04 1.87 1.93 2k3dA20 LYS 78 HB3 0.04 -0.05 0.11 -0.04 1.79 1.85 2k3dA20 LYS 78 HG2 0.06 0.11 0.08 -0.04 1.46 1.67 2k3dA20 LYS 78 HG3 0.06 0.05 -0.24 -0.04 1.46 1.29 2k3dA20 LYS 78 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.64 2k3dA20 LYS 78 HD3 0.03 -0.07 0.02 -0.04 1.68 1.62 2k3dA20 LYS 78 HE2 0.03 0.02 -0.03 -0.04 2.99 2.98 2k3dA20 LYS 78 HE3 0.02 -0.07 -0.00 -0.04 2.99 2.90 2k3dA20 MET 79 H 0.15 0.04 -0.75 -0.55 8.47 7.36 2k3dA20 MET 79 HA 0.08 -0.02 0.36 -0.75 4.52 4.19 2k3dA20 MET 79 HB2 0.22 0.21 0.07 -0.04 2.15 2.61 2k3dA20 MET 79 HB3 0.08 -0.08 -0.03 -0.04 2.03 1.97 2k3dA20 MET 79 HG2 0.06 -0.04 0.01 -0.04 2.63 2.61 2k3dA20 MET 79 HG3 0.09 0.17 0.08 -0.04 2.56 2.86 2k3dA20 MET 79 HE3 0.02 -0.00 -0.07 -0.04 2.10 2.01 2k3dA20 PHE 80 H 0.49 0.20 -0.36 -0.55 8.34 8.12 2k3dA20 PHE 80 HA 0.00 0.19 0.44 -0.75 4.62 4.50 2k3dA20 PHE 80 HB2 0.06 0.21 0.09 -0.04 3.15 3.47 2k3dA20 PHE 80 HB3 0.04 0.01 -0.16 -0.04 3.06 2.92 2k3dA20 PHE 80 HD2 0.08 0.10 -0.00 -0.04 7.28 7.42 2k3dA20 PHE 80 HE2 0.18 -0.08 -0.09 -0.04 7.38 7.34 2k3dA20 PHE 80 HZ 0.03 -0.09 -0.12 -0.04 7.32 7.10 2k3dA20 GLN 81 H -0.07 0.29 0.29 -0.55 8.47 8.44 2k3dA20 GLN 81 HA 0.03 0.11 0.65 -0.75 4.36 4.40 2k3dA20 GLN 81 HB2 -0.05 0.05 0.14 -0.04 2.15 2.26 2k3dA20 GLN 81 HB3 -0.04 -0.15 0.29 -0.04 2.02 2.07 2k3dA20 GLN 81 HG2 -0.01 -0.02 -0.17 -0.04 2.40 2.16 2k3dA20 GLN 81 HG3 -0.01 -0.01 0.04 -0.04 2.39 2.37 2k3dA20 GLN 81 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.91 2k3dA20 GLN 81 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.61 2k3dA20 GLU 82 H 0.00 0.08 0.17 -0.55 8.60 8.30 2k3dA20 GLU 82 HA 0.04 0.16 0.78 -0.75 4.29 4.51 2k3dA20 GLU 82 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.12 2k3dA20 GLU 82 HB3 0.01 0.02 0.00 -0.04 1.99 1.99 2k3dA20 GLU 82 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 2k3dA20 GLU 82 HG3 -0.01 -0.03 -0.11 -0.04 2.34 2.15 2k3dA20 PRO 83 HA 0.10 0.03 0.25 -0.51 4.44 4.31 2k3dA20 PRO 83 HB2 0.05 0.07 -0.06 -0.04 2.28 2.30 2k3dA20 PRO 83 HB3 0.05 -0.03 0.13 -0.04 2.02 2.12 2k3dA20 PRO 83 HG2 0.03 0.01 0.06 -0.04 2.03 2.08 2k3dA20 PRO 83 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 2k3dA20 PRO 83 HD2 0.03 0.06 0.17 -0.04 3.68 3.90 2k3dA20 PRO 83 HD3 0.04 0.21 0.19 -0.04 3.65 4.05 2k3dA20 ARG 84 H 0.11 0.05 0.12 -0.55 8.46 8.19 2k3dA20 ARG 84 HA 0.39 0.03 0.44 -0.75 4.34 4.45 2k3dA20 ARG 84 HB2 0.09 -0.02 0.14 -0.04 1.90 2.07 2k3dA20 ARG 84 HB3 0.23 0.01 -0.02 -0.04 1.80 1.98 2k3dA20 ARG 84 HG2 0.37 0.03 0.02 -0.04 1.67 2.05 2k3dA20 ARG 84 HG3 0.09 -0.03 0.08 -0.04 1.67 1.78 2k3dA20 ARG 84 HD2 -0.23 0.02 0.04 -0.04 3.22 3.01 2k3dA20 ARG 84 HD3 -0.23 0.01 0.03 -0.04 3.22 2.98 2k3dA20 LYS 85 H 0.38 0.06 0.12 -0.55 8.42 8.43 2k3dA20 LYS 85 HA 0.10 0.19 0.79 -0.75 4.32 4.65 2k3dA20 LYS 85 HB2 0.18 -0.19 0.20 -0.04 1.87 2.02 2k3dA20 LYS 85 HB3 0.06 -0.02 0.00 -0.04 1.79 1.80 2k3dA20 LYS 85 HG2 0.09 0.25 -0.14 -0.04 1.46 1.62 2k3dA20 LYS 85 HG3 -0.00 -0.00 -0.05 -0.04 1.46 1.36 2k3dA20 LYS 85 HD2 -0.02 -0.06 -0.08 -0.04 1.69 1.49 2k3dA20 LYS 85 HD3 0.04 0.07 -0.26 -0.04 1.68 1.49 2k3dA20 LYS 85 HE2 0.02 0.14 -0.24 -0.04 2.99 2.86 2k3dA20 LYS 85 HE3 -0.05 -0.02 -0.09 -0.04 2.99 2.79 2k3dA20 GLY 86 H 0.40 0.17 0.10 -0.55 8.43 8.56 2k3dA20 GLY 86 HA2 0.08 0.10 0.33 -0.51 4.01 4.02 2k3dA20 GLY 86 HA3 0.10 0.16 0.65 -0.51 4.01 4.41 2k3dA20 TYR 87 H 0.08 0.23 0.07 -0.55 8.29 8.12 2k3dA20 TYR 87 HA 0.13 0.15 0.43 -0.75 4.56 4.51 2k3dA20 TYR 87 HB2 -0.09 0.06 0.08 -0.04 3.06 3.07 2k3dA20 TYR 87 HB3 -0.03 -0.08 0.10 -0.04 2.98 2.92 2k3dA20 TYR 87 HD2 0.03 0.00 -0.03 -0.04 7.15 7.11 2k3dA20 TYR 87 HE2 0.00 0.04 0.01 -0.04 6.85 6.85 2k3dA20 ASP 88 H 0.10 0.08 -0.10 -0.55 8.40 7.93 2k3dA20 ASP 88 HA -0.16 0.13 0.45 -0.75 4.63 4.29 2k3dA20 ASP 88 HB2 0.03 -0.01 0.02 -0.04 2.71 2.71 2k3dA20 ASP 88 HB3 -0.00 0.07 0.00 -0.04 2.70 2.73 2k3dA20 GLU 89 H 0.01 -0.03 -0.59 -0.55 8.60 7.45 2k3dA20 GLU 89 HA -0.01 0.08 0.38 -0.75 4.29 3.98 2k3dA20 GLU 89 HB2 0.03 0.00 -0.11 -0.04 2.09 1.97 2k3dA20 GLU 89 HB3 0.05 0.07 -0.10 -0.04 1.99 1.97 2k3dA20 GLU 89 HG2 -0.02 0.03 -0.22 -0.04 2.34 2.10 2k3dA20 GLU 89 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.27 2k3dA20 ILE 90 H -0.04 0.44 -0.13 -0.55 8.25 7.97 2k3dA20 ILE 90 HA -0.09 0.08 0.43 -0.75 4.18 3.84 2k3dA20 ILE 90 HB -0.34 0.04 0.01 -0.04 1.89 1.55 2k3dA20 ILE 90 HG12 -0.03 0.07 0.27 -0.04 1.49 1.77 2k3dA20 ILE 90 HG13 -0.26 0.05 0.06 -0.04 1.21 1.03 2k3dA20 ILE 90 HG23 -0.05 -0.00 0.03 -0.04 0.93 0.86 2k3dA20 ILE 90 HD13 0.13 -0.03 -0.04 -0.04 0.88 0.90 2k3dA20 LEU 91 H -0.24 0.24 -0.29 -0.55 8.37 7.54 2k3dA20 LEU 91 HA -0.23 0.05 0.37 -0.75 4.35 3.78 2k3dA20 LEU 91 HB2 -0.22 0.02 0.13 -0.04 1.64 1.53 2k3dA20 LEU 91 HB3 -0.17 -0.03 -0.01 -0.04 1.64 1.39 2k3dA20 LEU 91 HG -0.62 0.15 0.10 -0.04 1.64 1.22 2k3dA20 LEU 91 HD13 -0.52 -0.05 -0.06 -0.04 0.93 0.27 2k3dA20 LEU 91 HD23 -0.18 -0.01 -0.01 -0.04 0.89 0.65 2k3dA20 GLU 92 H -0.11 0.31 -0.30 -0.55 8.60 7.95 2k3dA20 GLU 92 HA -0.04 -0.02 0.40 -0.75 4.29 3.88 2k3dA20 GLU 92 HB2 -0.01 0.10 0.12 -0.04 2.09 2.26 2k3dA20 GLU 92 HB3 0.02 -0.07 0.01 -0.04 1.99 1.91 2k3dA20 GLU 92 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.26 2k3dA20 GLU 92 HG3 -0.04 0.13 0.09 -0.04 2.34 2.47 2k3dA20 HIS 93 H -0.04 0.31 -0.29 -0.55 8.41 7.84 2k3dA20 HIS 93 HA -0.03 -0.04 0.53 -0.75 4.63 4.34 2k3dA20 HIS 93 HB2 -0.06 -0.06 0.06 -0.04 3.26 3.17 2k3dA20 HIS 93 HB3 -0.14 0.03 0.15 -0.04 3.20 3.21 2k3dA20 HIS 93 HD2 -0.11 -0.04 -0.22 -0.04 6.97 6.56 2k3dA20 HIS 93 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.63 2k3dA20 HIS 94 H -0.35 0.12 0.21 -0.55 8.41 7.85 2k3dA20 HIS 94 HA -0.24 0.17 0.88 -0.75 4.63 4.69 2k3dA20 HIS 94 HB2 -0.17 0.02 0.16 -0.04 3.26 3.23 2k3dA20 HIS 94 HB3 -0.17 -0.16 0.08 -0.04 3.20 2.91 2k3dA20 HIS 94 HD2 -0.03 -0.09 0.02 -0.04 6.97 6.82 2k3dA20 HIS 94 HE1 -0.04 -0.06 0.04 -0.04 7.75 7.64 2k3dA20 HIS 95 H -0.46 0.17 0.16 -0.55 8.41 7.73 2k3dA20 HIS 95 HA -0.12 0.14 0.53 -0.75 4.63 4.43 2k3dA20 HIS 95 HB2 -0.10 -0.00 0.08 -0.04 3.26 3.20 2k3dA20 HIS 95 HB3 -0.08 0.04 0.06 -0.04 3.20 3.19 2k3dA20 HIS 95 HD2 -0.51 -0.01 -0.16 -0.04 6.97 6.24 2k3dA20 HIS 95 HE1 0.01 0.02 0.03 -0.04 7.75 7.76 2k3dA20 HIS 96 H -0.52 -0.05 -0.22 -0.55 8.41 7.08 2k3dA20 HIS 96 HA 0.01 0.07 0.51 -0.75 4.63 4.47 2k3dA20 HIS 96 HB2 -0.17 -0.01 0.03 -0.04 3.26 3.08 2k3dA20 HIS 96 HB3 -0.11 0.03 0.00 -0.04 3.20 3.08 2k3dA20 HIS 96 HD2 -0.33 0.01 0.04 -0.04 6.97 6.65 2k3dA20 HIS 96 HE1 0.16 0.01 -0.01 -0.04 7.75 7.87 2k3dA20 HIS 97 H -0.12 0.23 0.22 -0.55 8.41 8.20 2k3dA20 HIS 97 HA 0.04 0.11 0.58 -0.75 4.63 4.62 2k3dA20 HIS 97 HB2 -0.18 -0.11 0.06 -0.04 3.26 3.00 2k3dA20 HIS 97 HB3 -0.04 0.18 -0.23 -0.04 3.20 3.07 2k3dA20 HIS 97 HD2 -0.22 -0.07 -0.15 -0.04 6.97 6.49 2k3dA20 HIS 97 HE1 -0.00 0.01 0.02 -0.04 7.75 7.74 2k3dA20 HIS 98 H 0.17 0.16 0.05 -0.55 8.41 8.24 2k3dA20 HIS 98 HA -0.07 0.13 0.32 -0.75 4.63 4.26 2k3dA20 HIS 98 HB2 -0.00 0.02 0.08 -0.04 3.26 3.32 2k3dA20 HIS 98 HB3 -0.01 0.02 0.06 -0.04 3.20 3.22 2k3dA20 HIS 98 HD2 0.03 0.01 0.03 -0.04 6.97 6.99 2k3dA20 HIS 98 HE1 0.04 0.03 0.03 -0.04 7.75 7.81