============================================================================= 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 -12.030 8.666 -9.026 -99.200 -91.000 PHE 3 1.000 -8.568 6.743 -13.639 -99.200 -91.000 TYR 13 0.840 -5.666 1.188 4.986 -99.200 -91.000 HIS 16 0.900 -1.077 8.801 8.095 -99.200 -91.000 PHE 21 1.000 4.640 3.890 1.839 -99.200 -91.000 PHE 26 1.000 -0.313 2.565 -6.020 -99.200 -91.000 PHE 31 1.000 -13.275 -5.245 -15.903 -99.200 -91.000 TYR 41 0.840 5.434 -4.583 -6.186 -99.200 -91.000 PHE 50 1.000 -0.676 -1.934 -2.050 -99.200 -91.000 PHE 59 1.000 -8.744 -2.405 4.656 -99.200 -91.000 PHE 69 1.000 -1.993 -3.358 8.031 -99.200 -91.000 TYR 76 0.840 -8.380 9.811 2.601 -99.200 -91.000 HIS 82 0.900 -3.485 11.707 15.502 -99.200 -91.000 HIS 83 0.900 -8.653 15.633 15.775 -99.200 -91.000 HIS 84 0.900 -6.394 12.527 22.443 -99.200 -91.000 HIS 85 0.900 -8.864 3.930 18.000 -99.200 -91.000 HIS 86 0.900 -12.625 7.621 24.720 -99.200 -91.000 HIS 87 0.900 -15.228 11.558 18.196 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3dA5 ALA 12 HA 0.08 -0.03 0.17 -0.75 4.34 3.81 2k3dA5 ALA 12 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 2k3dA5 PHE 13 H 0.21 0.36 0.11 -0.55 8.34 8.47 2k3dA5 PHE 13 HA -0.09 0.08 0.41 -0.75 4.62 4.27 2k3dA5 PHE 13 HB2 -0.11 0.07 0.13 -0.04 3.15 3.21 2k3dA5 PHE 13 HB3 -0.27 -0.03 0.13 -0.04 3.06 2.85 2k3dA5 PHE 13 HD2 -0.53 0.01 -0.05 -0.04 7.28 6.67 2k3dA5 PHE 13 HE2 -0.22 0.01 -0.02 -0.04 7.38 7.10 2k3dA5 PHE 13 HZ -0.14 -0.02 -0.00 -0.04 7.32 7.11 2k3dA5 PHE 14 H 0.25 0.17 -0.09 -0.55 8.34 8.11 2k3dA5 PHE 14 HA -0.19 0.07 0.40 -0.75 4.62 4.15 2k3dA5 PHE 14 HB2 -0.00 -0.01 0.07 -0.04 3.15 3.17 2k3dA5 PHE 14 HB3 -0.05 0.04 -0.02 -0.04 3.06 3.00 2k3dA5 PHE 14 HD2 0.05 -0.01 0.04 -0.04 7.28 7.31 2k3dA5 PHE 14 HE2 0.08 0.03 -0.00 -0.04 7.38 7.44 2k3dA5 PHE 14 HZ 0.08 0.04 -0.01 -0.04 7.32 7.38 2k3dA5 ASN 15 H 0.10 0.08 -0.34 -0.55 8.53 7.82 2k3dA5 ASN 15 HA -0.02 0.05 0.39 -0.75 4.76 4.42 2k3dA5 ASN 15 HB2 0.03 -0.01 0.07 -0.04 2.88 2.94 2k3dA5 ASN 15 HB3 0.01 0.12 0.09 -0.04 2.79 2.97 2k3dA5 ASN 15 HD21 0.01 0.02 -0.03 -0.04 7.03 6.99 2k3dA5 ASN 15 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 2k3dA5 GLU 16 H -0.10 0.62 -0.17 -0.55 8.60 8.41 2k3dA5 GLU 16 HA -0.09 0.03 0.42 -0.75 4.29 3.90 2k3dA5 GLU 16 HB2 -0.20 0.08 0.15 -0.04 2.09 2.08 2k3dA5 GLU 16 HB3 -0.14 -0.04 -0.00 -0.04 1.99 1.77 2k3dA5 GLU 16 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 2k3dA5 GLU 16 HG3 -0.03 0.11 0.05 -0.04 2.34 2.43 2k3dA5 GLN 17 H -0.40 0.53 -0.22 -0.55 8.47 7.83 2k3dA5 GLN 17 HA -0.36 0.01 0.38 -0.75 4.36 3.64 2k3dA5 GLN 17 HB2 -0.79 0.10 0.12 -0.04 2.15 1.54 2k3dA5 GLN 17 HB3 -0.35 0.06 0.08 -0.04 2.02 1.77 2k3dA5 GLN 17 HG2 -0.26 -0.06 -0.04 -0.04 2.40 2.00 2k3dA5 GLN 17 HG3 -0.24 0.01 -0.07 -0.04 2.39 2.05 2k3dA5 GLN 17 HE21 -0.26 -0.03 -0.10 -0.04 6.97 6.54 2k3dA5 GLN 17 HE22 -0.92 0.03 -0.04 -0.04 7.69 6.73 2k3dA5 LYS 18 H -0.23 0.46 -0.22 -0.55 8.42 7.87 2k3dA5 LYS 18 HA -0.43 -0.00 0.37 -0.75 4.32 3.51 2k3dA5 LYS 18 HB2 -0.17 0.15 0.13 -0.04 1.87 1.94 2k3dA5 LYS 18 HB3 -0.38 -0.04 -0.01 -0.04 1.79 1.33 2k3dA5 LYS 18 HG2 -0.78 -0.08 0.01 -0.04 1.46 0.58 2k3dA5 LYS 18 HG3 -0.26 0.19 0.10 -0.04 1.46 1.45 2k3dA5 LYS 18 HD2 -0.12 -0.04 -0.05 -0.04 1.69 1.44 2k3dA5 LYS 18 HD3 -0.10 0.01 -0.01 -0.04 1.68 1.54 2k3dA5 LYS 18 HE2 -0.10 0.01 -0.01 -0.04 2.99 2.85 2k3dA5 LYS 18 HE3 -0.46 -0.06 -0.00 -0.04 2.99 2.43 2k3dA5 GLU 19 H -0.11 0.42 -0.27 -0.55 8.60 8.10 2k3dA5 GLU 19 HA 0.00 0.02 0.40 -0.75 4.29 3.95 2k3dA5 GLU 19 HB2 -0.05 0.13 0.17 -0.04 2.09 2.29 2k3dA5 GLU 19 HB3 0.00 -0.03 0.00 -0.04 1.99 1.93 2k3dA5 GLU 19 HG2 -0.03 0.17 0.10 -0.04 2.34 2.54 2k3dA5 GLU 19 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 2k3dA5 LYS 20 H -0.15 0.52 -0.21 -0.55 8.42 8.03 2k3dA5 LYS 20 HA -0.02 0.02 0.38 -0.75 4.32 3.95 2k3dA5 LYS 20 HB2 -0.30 0.16 0.16 -0.04 1.87 1.85 2k3dA5 LYS 20 HB3 -0.58 -0.07 -0.00 -0.04 1.79 1.09 2k3dA5 LYS 20 HG2 -0.86 -0.04 0.01 -0.04 1.46 0.53 2k3dA5 LYS 20 HG3 -0.28 0.23 0.08 -0.04 1.46 1.45 2k3dA5 LYS 20 HD2 -0.37 -0.01 -0.06 -0.04 1.69 1.22 2k3dA5 LYS 20 HD3 -0.67 -0.06 -0.02 -0.04 1.68 0.88 2k3dA5 LYS 20 HE2 -0.20 0.02 -0.09 -0.04 2.99 2.68 2k3dA5 LYS 20 HE3 -0.20 -0.04 -0.06 -0.04 2.99 2.65 2k3dA5 VAL 21 H -0.09 0.46 -0.25 -0.55 8.24 7.81 2k3dA5 VAL 21 HA 0.01 0.02 0.39 -0.75 4.13 3.79 2k3dA5 VAL 21 HB 0.09 0.12 0.09 -0.04 2.12 2.38 2k3dA5 VAL 21 HG13 0.18 -0.02 -0.18 -0.04 0.97 0.91 2k3dA5 VAL 21 HG23 -0.03 0.05 -0.00 -0.04 0.95 0.93 2k3dA5 THR 22 H 0.05 0.48 -0.25 -0.55 8.28 8.02 2k3dA5 THR 22 HA -0.06 -0.02 0.33 -0.75 4.39 3.89 2k3dA5 THR 22 HB -0.02 0.16 0.15 -0.04 4.32 4.57 2k3dA5 THR 22 HG23 -0.27 -0.01 -0.12 -0.04 1.22 0.78 2k3dA5 LEU 23 H 0.01 0.51 -0.25 -0.55 8.37 8.10 2k3dA5 LEU 23 HA -0.12 0.02 0.37 -0.75 4.35 3.86 2k3dA5 LEU 23 HB2 0.22 0.12 0.16 -0.04 1.64 2.10 2k3dA5 LEU 23 HB3 0.24 -0.01 -0.08 -0.04 1.64 1.75 2k3dA5 LEU 23 HG 0.10 -0.00 -0.00 -0.04 1.64 1.70 2k3dA5 LEU 23 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.84 2k3dA5 LEU 23 HD23 0.13 -0.01 -0.05 -0.04 0.89 0.92 2k3dA5 TYR 24 H 0.15 0.42 -0.28 -0.55 8.29 8.03 2k3dA5 TYR 24 HA -0.00 0.03 0.32 -0.75 4.56 4.16 2k3dA5 TYR 24 HB2 -0.02 -0.03 0.08 -0.04 3.06 3.05 2k3dA5 TYR 24 HB3 -0.10 0.13 0.16 -0.04 2.98 3.12 2k3dA5 TYR 24 HD2 -0.13 -0.01 -0.12 -0.04 7.15 6.85 2k3dA5 TYR 24 HE2 -0.20 0.04 -0.02 -0.04 6.85 6.63 2k3dA5 LEU 25 H -0.04 0.52 -0.17 -0.55 8.37 8.14 2k3dA5 LEU 25 HA -0.35 0.04 0.35 -0.75 4.35 3.64 2k3dA5 LEU 25 HB2 -0.15 0.07 0.06 -0.04 1.64 1.58 2k3dA5 LEU 25 HB3 -0.03 -0.04 -0.08 -0.04 1.64 1.46 2k3dA5 LEU 25 HG -0.07 0.07 -0.03 -0.04 1.64 1.58 2k3dA5 LEU 25 HD13 -0.88 -0.03 -0.17 -0.04 0.93 -0.19 2k3dA5 LEU 25 HD23 -0.12 -0.01 -0.12 -0.04 0.89 0.61 2k3dA5 LYS 26 H -0.40 0.63 -0.16 -0.55 8.42 7.95 2k3dA5 LYS 26 HA -0.36 0.10 0.39 -0.75 4.32 3.70 2k3dA5 LYS 26 HB2 -0.92 -0.01 0.04 -0.04 1.87 0.93 2k3dA5 LYS 26 HB3 -0.59 0.01 0.08 -0.04 1.79 1.25 2k3dA5 LYS 26 HG2 -0.50 0.01 -0.22 -0.04 1.46 0.71 2k3dA5 LYS 26 HG3 -0.38 0.03 0.01 -0.04 1.46 1.08 2k3dA5 LYS 26 HD2 -0.44 -0.04 -0.07 -0.04 1.69 1.10 2k3dA5 LYS 26 HD3 -0.44 -0.02 -0.07 -0.04 1.68 1.10 2k3dA5 LYS 26 HE2 -0.16 -0.05 -0.04 -0.04 2.99 2.70 2k3dA5 LYS 26 HE3 -0.23 0.00 -0.05 -0.04 2.99 2.67 2k3dA5 HIS 27 H -0.26 0.64 -0.17 -0.55 8.41 8.07 2k3dA5 HIS 27 HA -0.14 0.06 0.48 -0.75 4.63 4.27 2k3dA5 HIS 27 HB2 -0.16 0.13 0.07 -0.04 3.26 3.26 2k3dA5 HIS 27 HB3 -0.11 -0.05 0.04 -0.04 3.20 3.03 2k3dA5 HIS 27 HD2 -0.09 -0.03 -0.03 -0.04 6.97 6.78 2k3dA5 HIS 27 HE1 -0.08 -0.03 -0.04 -0.04 7.75 7.56 2k3dA5 ASN 28 H -0.33 0.23 -0.54 -0.55 8.53 7.35 2k3dA5 ASN 28 HA -0.24 0.10 0.80 -0.75 4.76 4.67 2k3dA5 ASN 28 HB2 -0.79 0.07 0.09 -0.04 2.88 2.20 2k3dA5 ASN 28 HB3 -0.67 -0.08 0.11 -0.04 2.79 2.10 2k3dA5 ASN 28 HD21 -1.06 -0.08 0.01 -0.04 7.03 5.86 2k3dA5 ASN 28 HD22 -2.54 -0.10 -0.07 -0.04 7.74 4.99 2k3dA5 ILE 29 H -0.29 0.26 -0.40 -0.55 8.25 7.27 2k3dA5 ILE 29 HA -0.23 0.16 0.78 -0.75 4.18 4.13 2k3dA5 ILE 29 HB -0.13 0.00 0.13 -0.04 1.89 1.84 2k3dA5 ILE 29 HG12 -0.98 0.17 -0.35 -0.04 1.49 0.29 2k3dA5 ILE 29 HG13 -0.70 -0.04 -0.39 -0.04 1.21 0.04 2k3dA5 ILE 29 HG23 -0.11 -0.03 -0.14 -0.04 0.93 0.61 2k3dA5 ILE 29 HD13 -0.27 -0.04 -0.12 -0.04 0.88 0.41 2k3dA5 PRO 30 HA -0.06 0.17 0.43 -0.51 4.44 4.47 2k3dA5 PRO 30 HB2 -0.03 -0.00 0.00 -0.04 2.28 2.21 2k3dA5 PRO 30 HB3 -0.03 0.01 0.10 -0.04 2.02 2.06 2k3dA5 PRO 30 HG2 -0.03 0.02 0.04 -0.04 2.03 2.02 2k3dA5 PRO 30 HG3 -0.05 0.08 0.02 -0.04 2.03 2.05 2k3dA5 PRO 30 HD2 -0.08 0.17 0.15 -0.04 3.68 3.88 2k3dA5 PRO 30 HD3 -0.12 0.14 -0.21 -0.04 3.65 3.42 2k3dA5 ASP 31 H -0.04 0.15 -0.39 -0.55 8.40 7.58 2k3dA5 ASP 31 HA -0.01 0.07 0.38 -0.75 4.63 4.32 2k3dA5 ASP 31 HB2 -0.02 0.01 0.06 -0.04 2.71 2.73 2k3dA5 ASP 31 HB3 -0.03 0.02 -0.02 -0.04 2.70 2.63 2k3dA5 PHE 32 H 0.08 0.30 -1.09 -0.55 8.34 7.07 2k3dA5 PHE 32 HA -0.09 -0.15 0.35 -0.75 4.62 3.98 2k3dA5 PHE 32 HB2 -0.16 0.22 0.03 -0.04 3.15 3.20 2k3dA5 PHE 32 HB3 -0.13 0.04 0.09 -0.04 3.06 3.02 2k3dA5 PHE 32 HD2 -0.12 0.05 -0.35 -0.04 7.28 6.81 2k3dA5 PHE 32 HE2 -0.11 0.01 -0.22 -0.04 7.38 7.02 2k3dA5 PHE 32 HZ -0.07 -0.09 -0.23 -0.04 7.32 6.89 2k3dA5 ASN 33 H -0.76 -0.04 0.22 -0.55 8.53 7.40 2k3dA5 ASN 33 HA -0.11 0.24 0.88 -0.75 4.76 5.02 2k3dA5 ASN 33 HB2 -0.14 0.16 0.04 -0.04 2.88 2.90 2k3dA5 ASN 33 HB3 -0.24 -0.26 0.26 -0.04 2.79 2.51 2k3dA5 ASN 33 HD21 -0.07 0.02 0.01 -0.04 7.03 6.95 2k3dA5 ASN 33 HD22 -0.05 -0.02 -0.02 -0.04 7.74 7.62 2k3dA5 THR 34 H -0.57 -0.03 0.33 -0.55 8.28 7.46 2k3dA5 THR 34 HA -0.19 0.24 0.74 -0.75 4.39 4.42 2k3dA5 THR 34 HB -0.10 0.15 -0.10 -0.04 4.32 4.23 2k3dA5 THR 34 HG23 -0.11 -0.04 -0.05 -0.04 1.22 0.98 2k3dA5 VAL 35 H -0.06 0.26 0.19 -0.55 8.24 8.07 2k3dA5 VAL 35 HA -0.17 0.25 0.96 -0.75 4.13 4.41 2k3dA5 VAL 35 HB 0.22 0.03 -0.17 -0.04 2.12 2.15 2k3dA5 VAL 35 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.88 2k3dA5 VAL 35 HG23 -0.36 0.00 -0.18 -0.04 0.95 0.37 2k3dA5 THR 36 H -0.45 0.64 0.27 -0.55 8.28 8.20 2k3dA5 THR 36 HA -0.32 0.14 0.93 -0.75 4.39 4.39 2k3dA5 THR 36 HB -1.40 -0.02 0.12 -0.04 4.32 2.98 2k3dA5 THR 36 HG23 -0.22 0.01 -0.15 -0.04 1.22 0.82 2k3dA5 PHE 37 H -0.14 0.19 0.11 -0.55 8.34 7.95 2k3dA5 PHE 37 HA -0.11 0.16 0.77 -0.75 4.62 4.69 2k3dA5 PHE 37 HB2 -0.00 0.01 0.15 -0.04 3.15 3.27 2k3dA5 PHE 37 HB3 0.01 -0.05 0.03 -0.04 3.06 3.01 2k3dA5 PHE 37 HD2 0.07 0.02 -0.11 -0.04 7.28 7.22 2k3dA5 PHE 37 HE2 0.22 0.03 -0.14 -0.04 7.38 7.45 2k3dA5 PHE 37 HZ 0.09 0.06 -0.10 -0.04 7.32 7.33 2k3dA5 THR 38 H 0.01 0.51 0.26 -0.55 8.28 8.50 2k3dA5 THR 38 HA 0.05 0.07 0.62 -0.75 4.39 4.37 2k3dA5 THR 38 HB 0.02 0.08 -0.06 -0.04 4.32 4.32 2k3dA5 THR 38 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 2k3dA5 ASN 39 H 0.05 0.10 0.00 -0.55 8.53 8.14 2k3dA5 ASN 39 HA 0.02 0.10 0.43 -0.75 4.76 4.56 2k3dA5 ASN 39 HB2 0.00 0.27 0.06 -0.04 2.88 3.17 2k3dA5 ASN 39 HB3 0.02 -0.27 0.12 -0.04 2.79 2.61 2k3dA5 ASN 39 HD21 -0.00 0.06 0.05 -0.04 7.03 7.10 2k3dA5 ASN 39 HD22 -0.02 -0.02 -0.07 -0.04 7.74 7.58 2k3dA5 GLU 40 H 0.05 0.01 0.20 -0.55 8.60 8.32 2k3dA5 GLU 40 HA 0.07 0.08 0.51 -0.75 4.29 4.19 2k3dA5 GLU 40 HB2 0.05 0.11 -0.06 -0.04 2.09 2.15 2k3dA5 GLU 40 HB3 0.08 0.01 0.12 -0.04 1.99 2.15 2k3dA5 GLU 40 HG2 0.06 -0.16 0.01 -0.04 2.34 2.20 2k3dA5 GLU 40 HG3 0.03 0.04 -0.01 -0.04 2.34 2.36 2k3dA5 GLU 41 H 0.04 0.38 0.22 -0.55 8.60 8.69 2k3dA5 GLU 41 HA 0.04 0.21 0.93 -0.75 4.29 4.71 2k3dA5 GLU 41 HB2 -0.07 -0.07 -0.03 -0.04 2.09 1.89 2k3dA5 GLU 41 HB3 -0.22 0.05 -0.03 -0.04 1.99 1.75 2k3dA5 GLU 41 HG2 -0.01 -0.05 -0.61 -0.04 2.34 1.62 2k3dA5 GLU 41 HG3 -0.06 -0.03 -0.11 -0.04 2.34 2.10 2k3dA5 PHE 42 H -0.12 0.18 0.16 -0.55 8.34 8.02 2k3dA5 PHE 42 HA 0.04 0.08 0.85 -0.75 4.62 4.84 2k3dA5 PHE 42 HB2 0.03 0.11 0.04 -0.04 3.15 3.29 2k3dA5 PHE 42 HB3 0.04 -0.03 0.10 -0.04 3.06 3.13 2k3dA5 PHE 42 HD2 0.02 0.03 -0.02 -0.04 7.28 7.27 2k3dA5 PHE 42 HE2 0.01 0.01 0.03 -0.04 7.38 7.39 2k3dA5 PHE 42 HZ 0.01 0.00 0.03 -0.04 7.32 7.32 2k3dA5 ASN 43 H 0.09 0.36 0.19 -0.55 8.53 8.63 2k3dA5 ASN 43 HA -0.06 0.23 0.81 -0.75 4.76 4.98 2k3dA5 ASN 43 HB2 0.02 -0.06 -0.19 -0.04 2.88 2.60 2k3dA5 ASN 43 HB3 0.00 -0.08 -0.07 -0.04 2.79 2.61 2k3dA5 ASN 43 HD21 -0.01 -0.00 -0.12 -0.04 7.03 6.86 2k3dA5 ASN 43 HD22 -0.03 0.02 -0.12 -0.04 7.74 7.57 2k3dA5 PRO 44 HA 0.08 0.09 0.30 -0.51 4.44 4.39 2k3dA5 PRO 44 HB2 0.02 -0.01 0.01 -0.04 2.28 2.26 2k3dA5 PRO 44 HB3 0.03 0.05 0.06 -0.04 2.02 2.13 2k3dA5 PRO 44 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 2k3dA5 PRO 44 HG3 0.04 0.07 0.08 -0.04 2.03 2.17 2k3dA5 PRO 44 HD2 -0.00 0.06 0.17 -0.04 3.68 3.87 2k3dA5 PRO 44 HD3 -0.00 0.21 0.19 -0.04 3.65 4.01 2k3dA5 ILE 45 H 0.03 0.03 -0.36 -0.55 8.25 7.39 2k3dA5 ILE 45 HA 0.02 0.09 0.44 -0.75 4.18 3.98 2k3dA5 ILE 45 HB 0.01 -0.00 0.01 -0.04 1.89 1.87 2k3dA5 ILE 45 HG12 0.02 -0.03 -0.15 -0.04 1.49 1.29 2k3dA5 ILE 45 HG13 0.01 0.03 0.04 -0.04 1.21 1.25 2k3dA5 ILE 45 HG23 0.02 -0.04 -0.17 -0.04 0.93 0.70 2k3dA5 ILE 45 HD13 0.01 0.00 -0.07 -0.04 0.88 0.79 2k3dA5 GLY 46 H 0.05 0.04 -0.37 -0.55 8.43 7.60 2k3dA5 GLY 46 HA2 0.05 0.10 0.31 -0.51 4.01 3.96 2k3dA5 GLY 46 HA3 0.04 -0.05 0.47 -0.51 4.01 3.96 2k3dA5 ILE 47 H 0.06 0.14 0.18 -0.55 8.25 8.08 2k3dA5 ILE 47 HA 0.10 0.20 1.08 -0.75 4.18 4.81 2k3dA5 ILE 47 HB 0.11 0.06 0.04 -0.04 1.89 2.05 2k3dA5 ILE 47 HG12 0.09 -0.02 0.14 -0.04 1.49 1.66 2k3dA5 ILE 47 HG13 0.04 -0.11 0.10 -0.04 1.21 1.20 2k3dA5 ILE 47 HG23 0.13 0.01 -0.12 -0.04 0.93 0.92 2k3dA5 ILE 47 HD13 0.04 0.01 -0.02 -0.04 0.88 0.87 2k3dA5 SER 48 H 0.06 0.72 0.39 -0.55 8.46 9.08 2k3dA5 SER 48 HA 0.04 0.18 1.07 -0.75 4.49 5.02 2k3dA5 SER 48 HB2 0.01 -0.04 -0.10 -0.04 3.95 3.78 2k3dA5 SER 48 HB3 -0.01 0.02 0.06 -0.04 3.93 3.97 2k3dA5 ILE 49 H 0.06 0.81 0.40 -0.55 8.25 8.97 2k3dA5 ILE 49 HA 0.06 -0.00 0.99 -0.75 4.18 4.48 2k3dA5 ILE 49 HB 0.09 0.09 0.14 -0.04 1.89 2.17 2k3dA5 ILE 49 HG12 -0.02 -0.02 -0.06 -0.04 1.49 1.35 2k3dA5 ILE 49 HG13 0.01 -0.08 -0.31 -0.04 1.21 0.79 2k3dA5 ILE 49 HG23 0.12 -0.02 -0.12 -0.04 0.93 0.87 2k3dA5 ILE 49 HD13 -0.14 0.02 -0.12 -0.04 0.88 0.59 2k3dA5 ASP 50 H 0.06 0.05 0.22 -0.55 8.40 8.18 2k3dA5 ASP 50 HA -0.13 0.36 1.09 -0.75 4.63 5.20 2k3dA5 ASP 50 HB2 -0.02 -0.03 -0.11 -0.04 2.71 2.51 2k3dA5 ASP 50 HB3 -0.03 -0.05 0.04 -0.04 2.70 2.62 2k3dA5 GLY 51 H -0.88 0.63 0.40 -0.55 8.43 8.04 2k3dA5 GLY 51 HA2 -0.32 0.06 0.55 -0.51 4.01 3.79 2k3dA5 GLY 51 HA3 -0.58 0.11 0.51 -0.51 4.01 3.54 2k3dA5 TYR 52 H -0.80 0.40 0.35 -0.55 8.29 7.70 2k3dA5 TYR 52 HA 0.11 0.25 0.97 -0.75 4.56 5.14 2k3dA5 TYR 52 HB2 0.00 0.30 -0.01 -0.04 3.06 3.31 2k3dA5 TYR 52 HB3 -0.06 -0.00 -0.20 -0.04 2.98 2.68 2k3dA5 TYR 52 HD2 -0.07 -0.01 -0.38 -0.04 7.15 6.66 2k3dA5 TYR 52 HE2 -0.05 -0.01 -0.14 -0.04 6.85 6.61 2k3dA5 ILE 53 H 0.27 0.53 0.31 -0.55 8.25 8.80 2k3dA5 ILE 53 HA -0.05 0.21 1.04 -0.75 4.18 4.63 2k3dA5 ILE 53 HB -0.27 -0.06 0.24 -0.04 1.89 1.75 2k3dA5 ILE 53 HG12 0.15 0.06 0.08 -0.04 1.49 1.74 2k3dA5 ILE 53 HG13 0.02 -0.02 -0.12 -0.04 1.21 1.05 2k3dA5 ILE 53 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 2k3dA5 ILE 53 HD13 -0.03 0.01 -0.06 -0.04 0.88 0.75 2k3dA5 ASN 54 H -0.21 0.30 0.31 -0.55 8.53 8.39 2k3dA5 ASN 54 HA -0.10 0.02 0.38 -0.75 4.76 4.30 2k3dA5 ASN 54 HB2 -0.02 0.16 -0.09 -0.04 2.88 2.89 2k3dA5 ASN 54 HB3 -0.04 0.02 0.23 -0.04 2.79 2.96 2k3dA5 ASN 54 HD21 -0.06 -0.02 -0.16 -0.04 7.03 6.75 2k3dA5 ASN 54 HD22 -0.11 0.22 -0.03 -0.04 7.74 7.78 2k3dA5 ASN 55 H 0.04 0.05 -0.40 -0.55 8.53 7.68 2k3dA5 ASN 55 HA 0.22 -0.00 0.09 -0.75 4.76 4.32 2k3dA5 ASN 55 HB2 0.01 -0.06 -0.17 -0.04 2.88 2.62 2k3dA5 ASN 55 HB3 -0.00 0.14 -0.05 -0.04 2.79 2.83 2k3dA5 ASN 55 HD21 0.06 -0.02 -0.04 -0.04 7.03 6.98 2k3dA5 ASN 55 HD22 0.05 0.00 -0.02 -0.04 7.74 7.74 2k3dA5 ASP 56 H 0.08 0.39 -0.96 -0.55 8.40 7.36 2k3dA5 ASP 56 HA -0.10 0.10 0.87 -0.75 4.63 4.74 2k3dA5 ASP 56 HB2 0.00 0.16 0.19 -0.04 2.71 3.02 2k3dA5 ASP 56 HB3 -0.03 -0.21 0.05 -0.04 2.70 2.46 2k3dA5 LYS 57 H -0.27 0.25 0.07 -0.55 8.42 7.91 2k3dA5 LYS 57 HA -0.70 0.08 0.22 -0.75 4.32 3.17 2k3dA5 LYS 57 HB2 -0.19 -0.03 0.07 -0.04 1.87 1.67 2k3dA5 LYS 57 HB3 -0.21 0.03 -0.03 -0.04 1.79 1.54 2k3dA5 LYS 57 HG2 -0.59 0.00 -0.05 -0.04 1.46 0.79 2k3dA5 LYS 57 HG3 -0.24 0.03 0.00 -0.04 1.46 1.21 2k3dA5 LYS 57 HD2 -0.51 0.00 -0.03 -0.04 1.69 1.11 2k3dA5 LYS 57 HD3 -0.53 0.01 -0.07 -0.04 1.68 1.05 2k3dA5 LYS 57 HE2 -0.07 0.02 -0.03 -0.04 2.99 2.87 2k3dA5 LYS 57 HE3 -0.10 0.01 -0.03 -0.04 2.99 2.83 2k3dA5 ASN 58 H -0.09 0.04 -0.31 -0.55 8.53 7.62 2k3dA5 ASN 58 HA -0.02 0.06 0.39 -0.75 4.76 4.44 2k3dA5 ASN 58 HB2 -0.02 -0.00 0.03 -0.04 2.88 2.85 2k3dA5 ASN 58 HB3 0.00 -0.03 -0.01 -0.04 2.79 2.71 2k3dA5 ASN 58 HD21 -0.03 0.03 0.01 -0.04 7.03 7.00 2k3dA5 ASN 58 HD22 -0.03 0.03 0.02 -0.04 7.74 7.72 2k3dA5 LEU 59 H 0.01 0.19 -0.38 -0.55 8.37 7.64 2k3dA5 LEU 59 HA 0.10 -0.05 0.61 -0.75 4.35 4.26 2k3dA5 LEU 59 HB2 0.10 0.16 0.29 -0.04 1.64 2.14 2k3dA5 LEU 59 HB3 0.12 -0.01 0.12 -0.04 1.64 1.83 2k3dA5 LEU 59 HG 0.03 -0.10 -0.01 -0.04 1.64 1.52 2k3dA5 LEU 59 HD13 0.02 0.04 -0.02 -0.04 0.93 0.93 2k3dA5 LEU 59 HD23 0.06 -0.01 -0.21 -0.04 0.89 0.70 2k3dA5 SER 60 H 0.10 0.33 0.15 -0.55 8.46 8.49 2k3dA5 SER 60 HA 0.10 0.26 0.94 -0.75 4.49 5.03 2k3dA5 SER 60 HB2 0.05 -0.08 0.13 -0.04 3.95 4.00 2k3dA5 SER 60 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.94 2k3dA5 PHE 61 H -0.36 0.74 0.49 -0.55 8.34 8.65 2k3dA5 PHE 61 HA 0.14 0.15 0.88 -0.75 4.62 5.03 2k3dA5 PHE 61 HB2 0.20 0.06 0.08 -0.04 3.15 3.44 2k3dA5 PHE 61 HB3 0.16 0.01 -0.18 -0.04 3.06 3.02 2k3dA5 PHE 61 HD2 0.12 0.04 -0.34 -0.04 7.28 7.06 2k3dA5 PHE 61 HE2 0.09 -0.01 -0.37 -0.04 7.38 7.04 2k3dA5 PHE 61 HZ -0.34 -0.04 -0.28 -0.04 7.32 6.62 2k3dA5 THR 62 H 0.34 0.64 0.38 -0.55 8.28 9.09 2k3dA5 THR 62 HA 0.14 0.27 1.05 -0.75 4.39 5.09 2k3dA5 THR 62 HB 0.11 -0.07 0.06 -0.04 4.32 4.38 2k3dA5 THR 62 HG23 0.06 0.02 -0.14 -0.04 1.22 1.12 2k3dA5 ALA 63 H 0.17 0.66 0.39 -0.55 8.40 9.08 2k3dA5 ALA 63 HA 0.18 0.26 0.83 -0.75 4.34 4.85 2k3dA5 ALA 63 HB3 0.10 -0.01 -0.07 -0.04 1.41 1.39 2k3dA5 GLY 64 H 0.08 0.57 -0.04 -0.55 8.43 8.50 2k3dA5 GLY 64 HA2 0.04 0.02 0.97 -0.51 4.01 4.53 2k3dA5 GLY 64 HA3 0.03 0.17 0.39 -0.51 4.01 4.10 2k3dA5 LYS 65 H 0.02 0.60 0.32 -0.55 8.42 8.81 2k3dA5 LYS 65 HA -0.04 0.01 0.34 -0.75 4.32 3.88 2k3dA5 LYS 65 HB2 0.05 -0.02 0.21 -0.04 1.87 2.07 2k3dA5 LYS 65 HB3 0.05 -0.04 0.18 -0.04 1.79 1.94 2k3dA5 LYS 65 HG2 0.03 -0.01 -0.43 -0.04 1.46 1.00 2k3dA5 LYS 65 HG3 0.02 0.07 -0.20 -0.04 1.46 1.30 2k3dA5 LYS 65 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.64 2k3dA5 LYS 65 HD3 0.03 0.06 -0.10 -0.04 1.68 1.62 2k3dA5 LYS 65 HE2 0.03 -0.06 0.07 -0.04 2.99 2.99 2k3dA5 LYS 65 HE3 0.06 0.00 0.06 -0.04 2.99 3.07 2k3dA5 ASP 66 H -0.00 0.11 0.15 -0.55 8.40 8.11 2k3dA5 ASP 66 HA -0.13 0.08 0.48 -0.75 4.63 4.30 2k3dA5 ASP 66 HB2 -0.02 -0.00 0.16 -0.04 2.71 2.80 2k3dA5 ASP 66 HB3 -0.00 0.01 0.24 -0.04 2.70 2.90 2k3dA5 VAL 67 H -0.09 0.74 0.12 -0.55 8.24 8.46 2k3dA5 VAL 67 HA -0.08 -0.02 0.17 -0.75 4.13 3.45 2k3dA5 VAL 67 HB -0.04 0.04 -0.00 -0.04 2.12 2.07 2k3dA5 VAL 67 HG13 -0.48 -0.00 0.04 -0.04 0.97 0.48 2k3dA5 VAL 67 HG23 -0.12 -0.03 -0.22 -0.04 0.95 0.54 2k3dA5 LYS 68 H 0.01 0.16 -1.20 -0.55 8.42 6.83 2k3dA5 LYS 68 HA 0.05 -0.05 0.40 -0.75 4.32 3.97 2k3dA5 LYS 68 HB2 0.02 -0.07 -0.06 -0.04 1.87 1.73 2k3dA5 LYS 68 HB3 0.02 -0.03 -0.03 -0.04 1.79 1.71 2k3dA5 LYS 68 HG2 0.01 0.06 -0.04 -0.04 1.46 1.45 2k3dA5 LYS 68 HG3 0.02 -0.08 -0.02 -0.04 1.46 1.34 2k3dA5 LYS 68 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 2k3dA5 LYS 68 HD3 0.03 0.08 0.01 -0.04 1.68 1.76 2k3dA5 LYS 68 HE2 0.02 -0.00 0.06 -0.04 2.99 3.03 2k3dA5 LYS 68 HE3 0.02 -0.03 0.02 -0.04 2.99 2.97 2k3dA5 ILE 69 H 0.04 0.10 0.22 -0.55 8.25 8.06 2k3dA5 ILE 69 HA -0.14 -0.03 0.45 -0.75 4.18 3.71 2k3dA5 ILE 69 HB -0.00 0.11 -0.10 -0.04 1.89 1.85 2k3dA5 ILE 69 HG12 -0.06 0.03 0.03 -0.04 1.49 1.45 2k3dA5 ILE 69 HG13 -0.02 -0.07 -0.09 -0.04 1.21 0.99 2k3dA5 ILE 69 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.69 2k3dA5 ILE 69 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.74 2k3dA5 PHE 70 H -0.59 0.16 0.19 -0.55 8.34 7.54 2k3dA5 PHE 70 HA 0.03 0.22 0.88 -0.75 4.62 5.00 2k3dA5 PHE 70 HB2 0.03 0.10 0.14 -0.04 3.15 3.38 2k3dA5 PHE 70 HB3 -0.10 -0.04 -0.10 -0.04 3.06 2.78 2k3dA5 PHE 70 HD2 0.00 0.11 -0.21 -0.04 7.28 7.14 2k3dA5 PHE 70 HE2 0.09 -0.01 -0.02 -0.04 7.38 7.40 2k3dA5 PHE 70 HZ 0.18 -0.03 0.01 -0.04 7.32 7.43 2k3dA5 SER 71 H 0.26 0.60 0.38 -0.55 8.46 9.16 2k3dA5 SER 71 HA 0.10 0.16 0.80 -0.75 4.49 4.79 2k3dA5 SER 71 HB2 0.04 0.01 0.09 -0.04 3.95 4.05 2k3dA5 SER 71 HB3 0.02 -0.00 -0.21 -0.04 3.93 3.69 2k3dA5 SER 72 H 0.11 0.24 0.20 -0.55 8.46 8.47 2k3dA5 SER 72 HA 0.24 0.17 0.89 -0.75 4.49 5.04 2k3dA5 SER 72 HB2 0.15 -0.00 -0.03 -0.04 3.95 4.03 2k3dA5 SER 72 HB3 0.28 -0.02 0.00 -0.04 3.93 4.15 2k3dA5 SER 73 H 0.16 0.47 0.28 -0.55 8.46 8.83 2k3dA5 SER 73 HA 0.06 0.09 0.49 -0.75 4.49 4.39 2k3dA5 SER 73 HB2 0.06 -0.10 0.25 -0.04 3.95 4.11 2k3dA5 SER 73 HB3 0.07 0.11 0.29 -0.04 3.93 4.37 2k3dA5 GLU 74 H 0.04 0.17 0.22 -0.55 8.60 8.48 2k3dA5 GLU 74 HA 0.03 0.15 0.43 -0.75 4.29 4.14 2k3dA5 GLU 74 HB2 0.02 -0.07 0.19 -0.04 2.09 2.19 2k3dA5 GLU 74 HB3 0.02 0.07 0.04 -0.04 1.99 2.08 2k3dA5 GLU 74 HG2 0.01 0.04 0.07 -0.04 2.34 2.42 2k3dA5 GLU 74 HG3 0.01 0.06 0.09 -0.04 2.34 2.47 2k3dA5 GLU 75 H 0.04 0.07 -0.06 -0.55 8.60 8.12 2k3dA5 GLU 75 HA 0.05 0.13 0.39 -0.75 4.29 4.10 2k3dA5 GLU 75 HB2 0.05 -0.04 0.01 -0.04 2.09 2.06 2k3dA5 GLU 75 HB3 0.04 0.07 -0.04 -0.04 1.99 2.02 2k3dA5 GLU 75 HG2 0.02 0.04 0.00 -0.04 2.34 2.36 2k3dA5 GLU 75 HG3 0.02 0.05 0.01 -0.04 2.34 2.38 2k3dA5 LEU 76 H 0.10 -0.01 -0.33 -0.55 8.37 7.58 2k3dA5 LEU 76 HA 0.13 0.10 0.39 -0.75 4.35 4.22 2k3dA5 LEU 76 HB2 0.16 -0.08 0.08 -0.04 1.64 1.75 2k3dA5 LEU 76 HB3 0.19 -0.01 0.10 -0.04 1.64 1.88 2k3dA5 LEU 76 HG 0.40 0.05 -0.30 -0.04 1.64 1.75 2k3dA5 LEU 76 HD13 0.12 -0.00 -0.01 -0.04 0.93 0.99 2k3dA5 LEU 76 HD23 0.31 0.00 -0.16 -0.04 0.89 1.00 2k3dA5 ASP 77 H 0.12 0.58 -0.27 -0.55 8.40 8.28 2k3dA5 ASP 77 HA 0.01 0.03 0.37 -0.75 4.63 4.29 2k3dA5 ASP 77 HB2 -0.01 0.04 0.01 -0.04 2.71 2.70 2k3dA5 ASP 77 HB3 0.01 0.08 0.10 -0.04 2.70 2.85 2k3dA5 LYS 78 H 0.10 0.32 -0.39 -0.55 8.42 7.89 2k3dA5 LYS 78 HA 0.07 0.06 0.46 -0.75 4.32 4.16 2k3dA5 LYS 78 HB2 0.06 0.11 0.12 -0.04 1.87 2.12 2k3dA5 LYS 78 HB3 0.05 -0.04 0.09 -0.04 1.79 1.85 2k3dA5 LYS 78 HG2 0.03 -0.03 0.03 -0.04 1.46 1.46 2k3dA5 LYS 78 HG3 0.04 0.17 0.08 -0.04 1.46 1.71 2k3dA5 LYS 78 HD2 0.03 -0.06 -0.04 -0.04 1.69 1.59 2k3dA5 LYS 78 HD3 0.03 -0.01 0.01 -0.04 1.68 1.66 2k3dA5 LYS 78 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2k3dA5 LYS 78 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 2k3dA5 MET 79 H 0.20 0.27 -0.67 -0.55 8.47 7.72 2k3dA5 MET 79 HA 0.06 0.05 0.54 -0.75 4.52 4.41 2k3dA5 MET 79 HB2 0.10 0.20 0.11 -0.04 2.15 2.52 2k3dA5 MET 79 HB3 0.01 -0.11 0.07 -0.04 2.03 1.96 2k3dA5 MET 79 HG2 0.04 -0.04 -0.02 -0.04 2.63 2.57 2k3dA5 MET 79 HG3 0.07 0.22 0.03 -0.04 2.56 2.84 2k3dA5 MET 79 HE3 -0.01 -0.00 -0.05 -0.04 2.10 2.00 2k3dA5 PHE 80 H 0.43 0.23 -0.44 -0.55 8.34 8.01 2k3dA5 PHE 80 HA -0.02 0.20 0.58 -0.75 4.62 4.63 2k3dA5 PHE 80 HB2 0.02 0.18 0.17 -0.04 3.15 3.49 2k3dA5 PHE 80 HB3 -0.00 0.03 -0.02 -0.04 3.06 3.03 2k3dA5 PHE 80 HD2 0.00 0.15 0.10 -0.04 7.28 7.49 2k3dA5 PHE 80 HE2 0.00 -0.08 -0.13 -0.04 7.38 7.13 2k3dA5 PHE 80 HZ 0.13 -0.09 -0.12 -0.04 7.32 7.20 2k3dA5 GLN 81 H -0.06 0.37 0.35 -0.55 8.47 8.58 2k3dA5 GLN 81 HA 0.03 0.15 0.83 -0.75 4.36 4.62 2k3dA5 GLN 81 HB2 -0.02 0.02 0.04 -0.04 2.15 2.15 2k3dA5 GLN 81 HB3 -0.04 0.02 0.04 -0.04 2.02 2.00 2k3dA5 GLN 81 HG2 -0.01 -0.06 0.01 -0.04 2.40 2.31 2k3dA5 GLN 81 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.36 2k3dA5 GLN 81 HE21 0.01 -0.04 0.07 -0.04 6.97 6.97 2k3dA5 GLN 81 HE22 0.01 -0.03 0.05 -0.04 7.69 7.67 2k3dA5 GLU 82 H -0.00 0.12 0.23 -0.55 8.60 8.40 2k3dA5 GLU 82 HA -0.01 0.15 0.92 -0.75 4.29 4.59 2k3dA5 GLU 82 HB2 -0.05 0.06 0.18 -0.04 2.09 2.23 2k3dA5 GLU 82 HB3 -0.04 0.05 0.03 -0.04 1.99 1.99 2k3dA5 GLU 82 HG2 -0.05 -0.04 0.06 -0.04 2.34 2.27 2k3dA5 GLU 82 HG3 -0.03 -0.05 -0.20 -0.04 2.34 2.02 2k3dA5 PRO 83 HA 0.07 0.06 0.35 -0.51 4.44 4.40 2k3dA5 PRO 83 HB2 0.01 0.04 0.08 -0.04 2.28 2.37 2k3dA5 PRO 83 HB3 -0.01 0.01 0.11 -0.04 2.02 2.08 2k3dA5 PRO 83 HG2 -0.20 0.06 -0.04 -0.04 2.03 1.81 2k3dA5 PRO 83 HG3 -0.23 0.01 0.06 -0.04 2.03 1.83 2k3dA5 PRO 83 HD2 -0.11 0.10 0.20 -0.04 3.68 3.83 2k3dA5 PRO 83 HD3 -0.06 0.16 0.17 -0.04 3.65 3.87 2k3dA5 ARG 84 H 0.10 0.05 0.13 -0.55 8.46 8.19 2k3dA5 ARG 84 HA 0.24 0.06 0.45 -0.75 4.34 4.34 2k3dA5 ARG 84 HB2 0.15 -0.03 0.16 -0.04 1.90 2.13 2k3dA5 ARG 84 HB3 0.28 -0.01 -0.01 -0.04 1.80 2.02 2k3dA5 ARG 84 HG2 0.37 0.05 0.05 -0.04 1.67 2.09 2k3dA5 ARG 84 HG3 0.14 -0.01 0.09 -0.04 1.67 1.85 2k3dA5 ARG 84 HD2 0.09 -0.02 0.05 -0.04 3.22 3.30 2k3dA5 ARG 84 HD3 0.16 -0.02 0.03 -0.04 3.22 3.35 2k3dA5 LYS 85 H 0.21 0.22 0.21 -0.55 8.42 8.51 2k3dA5 LYS 85 HA 0.13 0.09 0.78 -0.75 4.32 4.56 2k3dA5 LYS 85 HB2 0.03 0.05 -0.02 -0.04 1.87 1.90 2k3dA5 LYS 85 HB3 0.04 -0.07 -0.03 -0.04 1.79 1.68 2k3dA5 LYS 85 HG2 0.10 -0.02 -0.11 -0.04 1.46 1.38 2k3dA5 LYS 85 HG3 0.05 0.14 -0.75 -0.04 1.46 0.85 2k3dA5 LYS 85 HD2 -0.05 -0.02 -0.11 -0.04 1.69 1.47 2k3dA5 LYS 85 HD3 -0.04 0.05 -0.11 -0.04 1.68 1.54 2k3dA5 LYS 85 HE2 -0.05 -0.08 -0.17 -0.04 2.99 2.66 2k3dA5 LYS 85 HE3 0.04 -0.02 -0.10 -0.04 2.99 2.87 2k3dA5 GLY 86 H 0.10 0.13 0.12 -0.55 8.43 8.23 2k3dA5 GLY 86 HA2 0.15 0.20 0.57 -0.51 4.01 4.41 2k3dA5 GLY 86 HA3 0.10 -0.01 0.34 -0.51 4.01 3.93 2k3dA5 TYR 87 H 0.20 0.20 0.15 -0.55 8.29 8.28 2k3dA5 TYR 87 HA 0.04 0.17 0.37 -0.75 4.56 4.39 2k3dA5 TYR 87 HB2 0.01 0.07 0.07 -0.04 3.06 3.17 2k3dA5 TYR 87 HB3 0.01 -0.06 0.11 -0.04 2.98 3.00 2k3dA5 TYR 87 HD2 0.01 0.02 -0.05 -0.04 7.15 7.09 2k3dA5 TYR 87 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.80 2k3dA5 ASP 88 H 0.10 0.07 -0.10 -0.55 8.40 7.92 2k3dA5 ASP 88 HA -0.19 0.12 0.42 -0.75 4.63 4.23 2k3dA5 ASP 88 HB2 0.06 -0.01 0.07 -0.04 2.71 2.80 2k3dA5 ASP 88 HB3 0.02 0.01 -0.04 -0.04 2.70 2.66 2k3dA5 GLU 89 H -0.00 -0.04 -0.49 -0.55 8.60 7.52 2k3dA5 GLU 89 HA -0.02 0.10 0.37 -0.75 4.29 3.98 2k3dA5 GLU 89 HB2 0.03 -0.08 0.09 -0.04 2.09 2.09 2k3dA5 GLU 89 HB3 0.02 0.10 0.10 -0.04 1.99 2.17 2k3dA5 GLU 89 HG2 -0.01 0.10 -0.23 -0.04 2.34 2.16 2k3dA5 GLU 89 HG3 0.02 0.04 -0.00 -0.04 2.34 2.36 2k3dA5 ILE 90 H -0.10 0.45 -0.20 -0.55 8.25 7.86 2k3dA5 ILE 90 HA -0.19 0.09 0.38 -0.75 4.18 3.71 2k3dA5 ILE 90 HB -0.49 0.01 -0.05 -0.04 1.89 1.33 2k3dA5 ILE 90 HG12 -0.12 0.08 0.16 -0.04 1.49 1.57 2k3dA5 ILE 90 HG13 -0.34 0.03 -0.01 -0.04 1.21 0.85 2k3dA5 ILE 90 HG23 -0.07 0.00 -0.09 -0.04 0.93 0.74 2k3dA5 ILE 90 HD13 0.05 -0.03 -0.15 -0.04 0.88 0.72 2k3dA5 LEU 91 H -0.29 0.26 -0.39 -0.55 8.37 7.40 2k3dA5 LEU 91 HA -0.25 0.03 0.36 -0.75 4.35 3.74 2k3dA5 LEU 91 HB2 -0.28 0.04 0.14 -0.04 1.64 1.51 2k3dA5 LEU 91 HB3 -0.20 -0.04 -0.03 -0.04 1.64 1.33 2k3dA5 LEU 91 HG -0.67 0.10 0.04 -0.04 1.64 1.07 2k3dA5 LEU 91 HD13 -0.61 -0.04 -0.09 -0.04 0.93 0.14 2k3dA5 LEU 91 HD23 -0.19 -0.01 -0.02 -0.04 0.89 0.63 2k3dA5 GLU 92 H -0.18 0.36 -0.29 -0.55 8.60 7.95 2k3dA5 GLU 92 HA -0.28 0.02 0.51 -0.75 4.29 3.78 2k3dA5 GLU 92 HB2 -0.11 0.10 0.07 -0.04 2.09 2.12 2k3dA5 GLU 92 HB3 -0.19 -0.06 -0.10 -0.04 1.99 1.61 2k3dA5 GLU 92 HG2 0.00 -0.06 -0.03 -0.04 2.34 2.22 2k3dA5 GLU 92 HG3 -0.05 -0.03 -0.02 -0.04 2.34 2.20 2k3dA5 HIS 93 H -0.18 0.42 -0.28 -0.55 8.41 7.83 2k3dA5 HIS 93 HA -0.16 0.00 0.33 -0.75 4.63 4.05 2k3dA5 HIS 93 HB2 -0.23 0.14 -0.12 -0.04 3.26 3.01 2k3dA5 HIS 93 HB3 -0.29 0.01 0.09 -0.04 3.20 2.97 2k3dA5 HIS 93 HD2 -0.11 0.02 0.01 -0.04 6.97 6.84 2k3dA5 HIS 93 HE1 -0.09 -0.11 -0.07 -0.04 7.75 7.44 2k3dA5 HIS 94 H 0.10 0.17 0.31 -0.55 8.41 8.44 2k3dA5 HIS 94 HA -0.01 -0.05 0.34 -0.75 4.63 4.16 2k3dA5 HIS 94 HB2 -0.02 0.17 -0.30 -0.04 3.26 3.07 2k3dA5 HIS 94 HB3 -0.01 -0.23 0.17 -0.04 3.20 3.09 2k3dA5 HIS 94 HD2 -0.07 -0.05 -0.12 -0.04 6.97 6.69 2k3dA5 HIS 94 HE1 -0.02 -0.06 0.07 -0.04 7.75 7.69 2k3dA5 HIS 95 H 0.12 0.06 0.16 -0.55 8.41 8.20 2k3dA5 HIS 95 HA 0.06 0.10 0.57 -0.75 4.63 4.61 2k3dA5 HIS 95 HB2 0.09 -0.01 0.19 -0.04 3.26 3.49 2k3dA5 HIS 95 HB3 0.10 -0.07 0.09 -0.04 3.20 3.27 2k3dA5 HIS 95 HD2 0.01 0.01 0.07 -0.04 6.97 7.01 2k3dA5 HIS 95 HE1 0.05 0.02 -0.00 -0.04 7.75 7.77 2k3dA5 HIS 96 H 0.18 0.18 0.19 -0.55 8.41 8.42 2k3dA5 HIS 96 HA 0.02 0.16 0.32 -0.75 4.63 4.37 2k3dA5 HIS 96 HB2 -0.03 0.08 0.11 -0.04 3.26 3.39 2k3dA5 HIS 96 HB3 0.04 -0.05 0.07 -0.04 3.20 3.21 2k3dA5 HIS 96 HD2 0.01 -0.03 -0.11 -0.04 6.97 6.80 2k3dA5 HIS 96 HE1 0.01 0.03 0.01 -0.04 7.75 7.75 2k3dA5 HIS 97 H 0.25 -0.07 -0.70 -0.55 8.41 7.34 2k3dA5 HIS 97 HA -0.04 0.09 0.39 -0.75 4.63 4.31 2k3dA5 HIS 97 HB2 0.04 -0.02 0.04 -0.04 3.26 3.28 2k3dA5 HIS 97 HB3 0.05 -0.03 -0.00 -0.04 3.20 3.17 2k3dA5 HIS 97 HD2 0.00 -0.00 0.01 -0.04 6.97 6.93 2k3dA5 HIS 97 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 2k3dA5 HIS 98 H 0.24 0.26 -0.26 -0.55 8.41 8.10 2k3dA5 HIS 98 HA 0.07 0.01 0.15 -0.75 4.63 4.11 2k3dA5 HIS 98 HB2 0.09 -0.08 0.06 -0.04 3.26 3.29 2k3dA5 HIS 98 HB3 0.05 0.16 0.02 -0.04 3.20 3.39 2k3dA5 HIS 98 HD2 0.03 0.02 -0.04 -0.04 6.97 6.94 2k3dA5 HIS 98 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.69