============================================================================= 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 -13.054 10.657 -11.079 -99.200 -91.000 PHE 3 1.000 -8.167 4.355 -12.529 -99.200 -91.000 TYR 13 0.840 -5.624 2.901 5.825 -99.200 -91.000 HIS 16 0.900 -0.333 9.335 8.538 -99.200 -91.000 PHE 21 1.000 4.720 4.086 2.191 -99.200 -91.000 PHE 26 1.000 -0.148 2.959 -5.212 -99.200 -91.000 PHE 31 1.000 -13.013 -2.375 -12.931 -99.200 -91.000 TYR 41 0.840 5.256 -4.050 -6.178 -99.200 -91.000 PHE 50 1.000 -0.804 -1.666 -1.839 -99.200 -91.000 PHE 59 1.000 -9.616 -2.387 4.613 -99.200 -91.000 PHE 69 1.000 -3.424 -3.625 9.704 -99.200 -91.000 TYR 76 0.840 -8.079 10.475 2.770 -99.200 -91.000 HIS 82 0.900 -4.268 10.636 15.829 -99.200 -91.000 HIS 83 0.900 -0.618 16.679 14.785 -99.200 -91.000 HIS 84 0.900 -4.533 18.824 10.117 -99.200 -91.000 HIS 85 0.900 2.304 20.146 8.959 -99.200 -91.000 HIS 86 0.900 -2.432 23.776 14.390 -99.200 -91.000 HIS 87 0.900 4.803 24.976 11.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3dA11 ALA 12 HA 0.10 -0.03 0.23 -0.75 4.34 3.89 2k3dA11 ALA 12 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 2k3dA11 PHE 13 H 0.04 0.23 0.12 -0.55 8.34 8.17 2k3dA11 PHE 13 HA -0.08 0.10 0.41 -0.75 4.62 4.30 2k3dA11 PHE 13 HB2 -0.30 0.00 0.09 -0.04 3.15 2.91 2k3dA11 PHE 13 HB3 -0.22 -0.01 0.04 -0.04 3.06 2.84 2k3dA11 PHE 13 HD2 -0.06 -0.02 0.06 -0.04 7.28 7.22 2k3dA11 PHE 13 HE2 -0.03 0.02 0.01 -0.04 7.38 7.35 2k3dA11 PHE 13 HZ -0.02 0.02 0.01 -0.04 7.32 7.29 2k3dA11 PHE 14 H 0.21 0.11 -0.32 -0.55 8.34 7.79 2k3dA11 PHE 14 HA 0.01 0.06 0.36 -0.75 4.62 4.30 2k3dA11 PHE 14 HB2 0.01 0.01 0.01 -0.04 3.15 3.14 2k3dA11 PHE 14 HB3 -0.01 0.05 -0.02 -0.04 3.06 3.04 2k3dA11 PHE 14 HD2 0.05 -0.03 0.02 -0.04 7.28 7.28 2k3dA11 PHE 14 HE2 0.10 0.05 0.01 -0.04 7.38 7.50 2k3dA11 PHE 14 HZ 0.15 0.05 0.01 -0.04 7.32 7.49 2k3dA11 ASN 15 H 0.11 0.29 -0.33 -0.55 8.53 8.05 2k3dA11 ASN 15 HA -0.01 0.04 0.39 -0.75 4.76 4.44 2k3dA11 ASN 15 HB2 -0.02 0.22 0.14 -0.04 2.88 3.17 2k3dA11 ASN 15 HB3 -0.02 0.00 0.01 -0.04 2.79 2.74 2k3dA11 ASN 15 HD21 -0.01 0.06 0.05 -0.04 7.03 7.08 2k3dA11 ASN 15 HD22 0.01 -0.00 0.03 -0.04 7.74 7.73 2k3dA11 GLU 16 H -0.03 0.28 -0.24 -0.55 8.60 8.07 2k3dA11 GLU 16 HA -0.05 0.06 0.43 -0.75 4.29 3.97 2k3dA11 GLU 16 HB2 -0.01 0.14 0.16 -0.04 2.09 2.33 2k3dA11 GLU 16 HB3 -0.05 -0.03 0.01 -0.04 1.99 1.89 2k3dA11 GLU 16 HG2 -0.05 0.00 0.02 -0.04 2.34 2.27 2k3dA11 GLU 16 HG3 -0.07 0.05 0.04 -0.04 2.34 2.32 2k3dA11 GLN 17 H -0.06 0.46 -0.19 -0.55 8.47 8.13 2k3dA11 GLN 17 HA -0.12 0.01 0.40 -0.75 4.36 3.90 2k3dA11 GLN 17 HB2 -0.07 0.11 0.13 -0.04 2.15 2.29 2k3dA11 GLN 17 HB3 -0.08 -0.01 -0.02 -0.04 2.02 1.88 2k3dA11 GLN 17 HG2 -0.10 0.20 0.02 -0.04 2.40 2.49 2k3dA11 GLN 17 HG3 -0.17 -0.05 -0.07 -0.04 2.39 2.05 2k3dA11 GLN 17 HE21 -0.07 0.02 -0.09 -0.04 6.97 6.79 2k3dA11 GLN 17 HE22 -0.11 -0.05 -0.15 -0.04 7.69 7.34 2k3dA11 LYS 18 H -0.14 0.52 -0.21 -0.55 8.42 8.04 2k3dA11 LYS 18 HA -0.62 -0.01 0.37 -0.75 4.32 3.31 2k3dA11 LYS 18 HB2 -0.19 0.16 0.16 -0.04 1.87 1.96 2k3dA11 LYS 18 HB3 -0.44 -0.03 -0.01 -0.04 1.79 1.28 2k3dA11 LYS 18 HG2 -1.12 -0.07 0.01 -0.04 1.46 0.24 2k3dA11 LYS 18 HG3 -0.25 0.18 0.07 -0.04 1.46 1.42 2k3dA11 LYS 18 HD2 -0.08 -0.01 -0.06 -0.04 1.69 1.50 2k3dA11 LYS 18 HD3 -0.15 -0.01 -0.01 -0.04 1.68 1.47 2k3dA11 LYS 18 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.84 2k3dA11 LYS 18 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.84 2k3dA11 GLU 19 H -0.09 0.44 -0.22 -0.55 8.60 8.19 2k3dA11 GLU 19 HA 0.00 0.04 0.42 -0.75 4.29 4.00 2k3dA11 GLU 19 HB2 -0.04 0.10 0.17 -0.04 2.09 2.28 2k3dA11 GLU 19 HB3 0.01 -0.01 0.01 -0.04 1.99 1.95 2k3dA11 GLU 19 HG2 0.00 -0.03 0.03 -0.04 2.34 2.31 2k3dA11 GLU 19 HG3 -0.03 0.18 0.11 -0.04 2.34 2.55 2k3dA11 LYS 20 H -0.10 0.50 -0.13 -0.55 8.42 8.14 2k3dA11 LYS 20 HA 0.06 0.05 0.41 -0.75 4.32 4.08 2k3dA11 LYS 20 HB2 -0.22 0.08 0.15 -0.04 1.87 1.83 2k3dA11 LYS 20 HB3 -0.49 -0.07 -0.01 -0.04 1.79 1.18 2k3dA11 LYS 20 HG2 -0.83 -0.02 0.02 -0.04 1.46 0.59 2k3dA11 LYS 20 HG3 -0.26 0.20 0.10 -0.04 1.46 1.45 2k3dA11 LYS 20 HD2 -0.83 -0.06 -0.03 -0.04 1.69 0.74 2k3dA11 LYS 20 HD3 -0.48 -0.01 -0.03 -0.04 1.68 1.12 2k3dA11 LYS 20 HE2 -0.18 0.11 -0.32 -0.04 2.99 2.56 2k3dA11 LYS 20 HE3 -0.23 -0.02 -0.06 -0.04 2.99 2.64 2k3dA11 VAL 21 H -0.04 0.63 -0.16 -0.55 8.24 8.11 2k3dA11 VAL 21 HA 0.07 0.00 0.39 -0.75 4.13 3.84 2k3dA11 VAL 21 HB 0.06 0.07 0.11 -0.04 2.12 2.33 2k3dA11 VAL 21 HG13 0.29 -0.02 -0.18 -0.04 0.97 1.02 2k3dA11 VAL 21 HG23 0.04 -0.03 -0.00 -0.04 0.95 0.92 2k3dA11 THR 22 H 0.09 0.59 -0.21 -0.55 8.28 8.20 2k3dA11 THR 22 HA 0.07 -0.02 0.34 -0.75 4.39 4.03 2k3dA11 THR 22 HB 0.06 0.10 0.16 -0.04 4.32 4.59 2k3dA11 THR 22 HG23 0.00 -0.02 -0.12 -0.04 1.22 1.05 2k3dA11 LEU 23 H 0.03 0.54 -0.20 -0.55 8.37 8.20 2k3dA11 LEU 23 HA -0.19 0.04 0.39 -0.75 4.35 3.84 2k3dA11 LEU 23 HB2 0.07 0.01 0.10 -0.04 1.64 1.78 2k3dA11 LEU 23 HB3 0.22 0.04 0.15 -0.04 1.64 2.01 2k3dA11 LEU 23 HG 0.21 -0.00 -0.28 -0.04 1.64 1.52 2k3dA11 LEU 23 HD13 -0.10 -0.00 0.04 -0.04 0.93 0.82 2k3dA11 LEU 23 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.94 2k3dA11 TYR 24 H 0.19 0.54 -0.21 -0.55 8.29 8.26 2k3dA11 TYR 24 HA 0.08 0.02 0.39 -0.75 4.56 4.29 2k3dA11 TYR 24 HB2 0.12 -0.03 0.08 -0.04 3.06 3.19 2k3dA11 TYR 24 HB3 0.00 0.07 0.15 -0.04 2.98 3.16 2k3dA11 TYR 24 HD2 -0.02 0.01 -0.19 -0.04 7.15 6.91 2k3dA11 TYR 24 HE2 -0.10 -0.10 -0.07 -0.04 6.85 6.55 2k3dA11 LEU 25 H 0.05 0.63 -0.17 -0.55 8.37 8.34 2k3dA11 LEU 25 HA -0.07 0.00 0.33 -0.75 4.35 3.85 2k3dA11 LEU 25 HB2 -0.15 0.09 0.09 -0.04 1.64 1.63 2k3dA11 LEU 25 HB3 -0.01 -0.07 -0.08 -0.04 1.64 1.44 2k3dA11 LEU 25 HG 0.04 0.10 0.03 -0.04 1.64 1.76 2k3dA11 LEU 25 HD13 -0.55 -0.04 -0.19 -0.04 0.93 0.11 2k3dA11 LEU 25 HD23 -0.09 -0.02 -0.10 -0.04 0.89 0.65 2k3dA11 LYS 26 H -0.44 0.56 -0.25 -0.55 8.42 7.74 2k3dA11 LYS 26 HA -0.54 0.00 0.40 -0.75 4.32 3.42 2k3dA11 LYS 26 HB2 -0.91 0.00 0.08 -0.04 1.87 1.00 2k3dA11 LYS 26 HB3 -0.59 0.08 0.14 -0.04 1.79 1.39 2k3dA11 LYS 26 HG2 -0.36 0.04 -0.20 -0.04 1.46 0.90 2k3dA11 LYS 26 HG3 -0.32 -0.02 0.01 -0.04 1.46 1.09 2k3dA11 LYS 26 HD2 -0.30 -0.06 -0.05 -0.04 1.69 1.23 2k3dA11 LYS 26 HD3 -0.35 -0.00 -0.03 -0.04 1.68 1.25 2k3dA11 LYS 26 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.92 2k3dA11 LYS 26 HE3 -0.06 -0.06 -0.03 -0.04 2.99 2.81 2k3dA11 HIS 27 H -0.30 0.47 -0.18 -0.55 8.41 7.85 2k3dA11 HIS 27 HA -0.09 0.07 0.44 -0.75 4.63 4.29 2k3dA11 HIS 27 HB2 -0.18 0.04 0.13 -0.04 3.26 3.21 2k3dA11 HIS 27 HB3 -0.11 -0.03 0.01 -0.04 3.20 3.02 2k3dA11 HIS 27 HD2 -0.04 -0.08 -0.07 -0.04 6.97 6.73 2k3dA11 HIS 27 HE1 0.02 -0.00 0.02 -0.04 7.75 7.74 2k3dA11 ASN 28 H -0.23 0.43 -0.23 -0.55 8.53 7.96 2k3dA11 ASN 28 HA -0.17 0.06 0.60 -0.75 4.76 4.50 2k3dA11 ASN 28 HB2 -0.27 0.03 0.07 -0.04 2.88 2.66 2k3dA11 ASN 28 HB3 -0.08 -0.10 0.16 -0.04 2.79 2.73 2k3dA11 ASN 28 HD21 -2.22 0.11 -0.12 -0.04 7.03 4.77 2k3dA11 ASN 28 HD22 -2.00 -0.18 -0.02 -0.04 7.74 5.49 2k3dA11 ILE 29 H -0.08 0.28 -0.74 -0.55 8.25 7.16 2k3dA11 ILE 29 HA -0.00 0.16 0.85 -0.75 4.18 4.44 2k3dA11 ILE 29 HB 0.14 0.06 0.11 -0.04 1.89 2.16 2k3dA11 ILE 29 HG12 0.09 0.07 -0.20 -0.04 1.49 1.40 2k3dA11 ILE 29 HG13 0.03 0.00 -0.45 -0.04 1.21 0.76 2k3dA11 ILE 29 HG23 0.09 -0.08 -0.14 -0.04 0.93 0.76 2k3dA11 ILE 29 HD13 0.11 -0.06 -0.11 -0.04 0.88 0.78 2k3dA11 PRO 30 HA 0.02 0.19 0.50 -0.51 4.44 4.64 2k3dA11 PRO 30 HB2 0.01 -0.01 0.03 -0.04 2.28 2.26 2k3dA11 PRO 30 HB3 -0.00 0.06 0.10 -0.04 2.02 2.13 2k3dA11 PRO 30 HG2 -0.00 -0.01 0.03 -0.04 2.03 2.01 2k3dA11 PRO 30 HG3 -0.03 0.05 0.05 -0.04 2.03 2.06 2k3dA11 PRO 30 HD2 -0.01 0.11 0.21 -0.04 3.68 3.95 2k3dA11 PRO 30 HD3 -0.04 0.23 -0.02 -0.04 3.65 3.77 2k3dA11 ASP 31 H 0.04 0.12 -0.30 -0.55 8.40 7.72 2k3dA11 ASP 31 HA 0.03 0.17 0.62 -0.75 4.63 4.69 2k3dA11 ASP 31 HB2 0.03 -0.01 -0.01 -0.04 2.71 2.67 2k3dA11 ASP 31 HB3 0.01 -0.05 0.10 -0.04 2.70 2.72 2k3dA11 PHE 32 H 0.16 0.31 -0.62 -0.55 8.34 7.63 2k3dA11 PHE 32 HA -0.02 -0.15 0.33 -0.75 4.62 4.03 2k3dA11 PHE 32 HB2 -0.05 0.22 0.11 -0.04 3.15 3.39 2k3dA11 PHE 32 HB3 -0.04 0.07 0.07 -0.04 3.06 3.11 2k3dA11 PHE 32 HD2 -0.05 0.05 -0.29 -0.04 7.28 6.95 2k3dA11 PHE 32 HE2 -0.06 -0.01 -0.20 -0.04 7.38 7.07 2k3dA11 PHE 32 HZ -0.01 -0.08 -0.19 -0.04 7.32 7.00 2k3dA11 ASN 33 H -0.80 -0.08 0.22 -0.55 8.53 7.32 2k3dA11 ASN 33 HA -0.07 0.22 0.82 -0.75 4.76 4.98 2k3dA11 ASN 33 HB2 -0.10 0.18 -0.08 -0.04 2.88 2.84 2k3dA11 ASN 33 HB3 -0.18 -0.18 0.17 -0.04 2.79 2.56 2k3dA11 ASN 33 HD21 -0.06 -0.06 -0.03 -0.04 7.03 6.84 2k3dA11 ASN 33 HD22 -0.04 -0.01 -0.04 -0.04 7.74 7.61 2k3dA11 THR 34 H -0.55 0.03 0.32 -0.55 8.28 7.53 2k3dA11 THR 34 HA -0.21 0.22 0.74 -0.75 4.39 4.38 2k3dA11 THR 34 HB -0.10 0.16 -0.10 -0.04 4.32 4.24 2k3dA11 THR 34 HG23 -0.12 -0.06 -0.03 -0.04 1.22 0.98 2k3dA11 VAL 35 H -0.08 0.28 0.20 -0.55 8.24 8.08 2k3dA11 VAL 35 HA -0.21 0.28 1.00 -0.75 4.13 4.44 2k3dA11 VAL 35 HB 0.15 0.04 -0.15 -0.04 2.12 2.11 2k3dA11 VAL 35 HG13 0.24 -0.01 -0.01 -0.04 0.97 1.15 2k3dA11 VAL 35 HG23 -0.59 0.00 -0.20 -0.04 0.95 0.12 2k3dA11 THR 36 H -0.54 0.69 0.32 -0.55 8.28 8.20 2k3dA11 THR 36 HA -0.29 0.16 0.94 -0.75 4.39 4.45 2k3dA11 THR 36 HB -1.75 -0.06 0.11 -0.04 4.32 2.58 2k3dA11 THR 36 HG23 -0.15 0.01 -0.14 -0.04 1.22 0.90 2k3dA11 PHE 37 H -0.01 0.21 0.14 -0.55 8.34 8.12 2k3dA11 PHE 37 HA -0.07 0.16 0.93 -0.75 4.62 4.89 2k3dA11 PHE 37 HB2 0.03 0.02 0.14 -0.04 3.15 3.31 2k3dA11 PHE 37 HB3 0.05 -0.03 0.05 -0.04 3.06 3.09 2k3dA11 PHE 37 HD2 0.12 0.02 -0.09 -0.04 7.28 7.29 2k3dA11 PHE 37 HE2 0.26 0.04 -0.13 -0.04 7.38 7.50 2k3dA11 PHE 37 HZ 0.13 0.04 -0.10 -0.04 7.32 7.35 2k3dA11 THR 38 H 0.04 0.83 0.53 -0.55 8.28 9.13 2k3dA11 THR 38 HA 0.06 0.18 0.74 -0.75 4.39 4.61 2k3dA11 THR 38 HB 0.06 0.02 0.07 -0.04 4.32 4.43 2k3dA11 THR 38 HG23 0.13 0.02 -0.10 -0.04 1.22 1.23 2k3dA11 ASN 39 H 0.12 0.20 0.22 -0.55 8.53 8.53 2k3dA11 ASN 39 HA 0.12 -0.04 0.48 -0.75 4.76 4.56 2k3dA11 ASN 39 HB2 -0.00 0.22 0.11 -0.04 2.88 3.17 2k3dA11 ASN 39 HB3 -0.03 -0.02 0.22 -0.04 2.79 2.91 2k3dA11 ASN 39 HD21 0.03 -0.02 -0.11 -0.04 7.03 6.89 2k3dA11 ASN 39 HD22 -0.04 0.04 -0.11 -0.04 7.74 7.59 2k3dA11 GLU 40 H 0.06 -0.16 -0.12 -0.55 8.60 7.84 2k3dA11 GLU 40 HA 0.06 0.19 0.66 -0.75 4.29 4.44 2k3dA11 GLU 40 HB2 0.03 -0.08 0.01 -0.04 2.09 2.01 2k3dA11 GLU 40 HB3 0.04 -0.10 0.11 -0.04 1.99 2.00 2k3dA11 GLU 40 HG2 0.03 0.06 -0.03 -0.04 2.34 2.36 2k3dA11 GLU 40 HG3 0.04 0.04 -0.22 -0.04 2.34 2.16 2k3dA11 GLU 41 H 0.06 0.06 0.09 -0.55 8.60 8.26 2k3dA11 GLU 41 HA 0.08 -0.02 0.36 -0.75 4.29 3.96 2k3dA11 GLU 41 HB2 0.04 -0.04 -0.17 -0.04 2.09 1.87 2k3dA11 GLU 41 HB3 0.04 0.18 -0.16 -0.04 1.99 2.01 2k3dA11 GLU 41 HG2 0.03 -0.03 -0.22 -0.04 2.34 2.08 2k3dA11 GLU 41 HG3 0.04 -0.00 -0.01 -0.04 2.34 2.33 2k3dA11 PHE 42 H 0.14 0.15 0.03 -0.55 8.34 8.11 2k3dA11 PHE 42 HA 0.04 -0.04 0.69 -0.75 4.62 4.56 2k3dA11 PHE 42 HB2 0.04 0.09 -0.25 -0.04 3.15 2.98 2k3dA11 PHE 42 HB3 0.02 -0.03 0.06 -0.04 3.06 3.06 2k3dA11 PHE 42 HD2 0.05 -0.01 -0.16 -0.04 7.28 7.13 2k3dA11 PHE 42 HE2 0.07 -0.06 0.02 -0.04 7.38 7.37 2k3dA11 PHE 42 HZ 0.02 -0.07 0.02 -0.04 7.32 7.26 2k3dA11 ASN 43 H -0.39 0.05 -0.02 -0.55 8.53 7.63 2k3dA11 ASN 43 HA 0.00 0.21 0.67 -0.75 4.76 4.88 2k3dA11 ASN 43 HB2 -0.17 -0.07 -0.17 -0.04 2.88 2.43 2k3dA11 ASN 43 HB3 -0.07 0.02 -0.01 -0.04 2.79 2.69 2k3dA11 ASN 43 HD21 -0.04 0.03 -0.18 -0.04 7.03 6.80 2k3dA11 ASN 43 HD22 -0.08 -0.00 -0.17 -0.04 7.74 7.45 2k3dA11 PRO 44 HA 0.14 0.16 0.41 -0.51 4.44 4.64 2k3dA11 PRO 44 HB2 0.03 0.05 -0.01 -0.04 2.28 2.30 2k3dA11 PRO 44 HB3 0.07 0.05 0.10 -0.04 2.02 2.20 2k3dA11 PRO 44 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 2k3dA11 PRO 44 HG3 0.03 0.07 0.07 -0.04 2.03 2.16 2k3dA11 PRO 44 HD2 -0.00 0.05 0.21 -0.04 3.68 3.89 2k3dA11 PRO 44 HD3 0.06 0.23 0.22 -0.04 3.65 4.12 2k3dA11 ILE 45 H -0.05 0.05 -0.34 -0.55 8.25 7.36 2k3dA11 ILE 45 HA -0.03 0.14 0.44 -0.75 4.18 3.97 2k3dA11 ILE 45 HB -0.04 0.00 0.02 -0.04 1.89 1.83 2k3dA11 ILE 45 HG12 -0.06 -0.03 0.02 -0.04 1.49 1.38 2k3dA11 ILE 45 HG13 -0.04 0.04 0.10 -0.04 1.21 1.27 2k3dA11 ILE 45 HG23 -0.08 -0.03 -0.22 -0.04 0.93 0.55 2k3dA11 ILE 45 HD13 -0.04 0.00 -0.03 -0.04 0.88 0.77 2k3dA11 GLY 46 H -0.14 0.32 -0.75 -0.55 8.43 7.30 2k3dA11 GLY 46 HA2 -0.11 0.07 0.23 -0.51 4.01 3.70 2k3dA11 GLY 46 HA3 -0.15 -0.05 0.52 -0.51 4.01 3.83 2k3dA11 ILE 47 H -0.23 0.09 0.18 -0.55 8.25 7.74 2k3dA11 ILE 47 HA -0.99 0.22 0.96 -0.75 4.18 3.61 2k3dA11 ILE 47 HB -0.06 0.10 0.04 -0.04 1.89 1.92 2k3dA11 ILE 47 HG12 -0.20 -0.07 0.15 -0.04 1.49 1.33 2k3dA11 ILE 47 HG13 -0.16 -0.07 0.08 -0.04 1.21 1.02 2k3dA11 ILE 47 HG23 -0.07 0.04 -0.13 -0.04 0.93 0.73 2k3dA11 ILE 47 HD13 -0.36 0.02 -0.05 -0.04 0.88 0.45 2k3dA11 SER 48 H -0.32 0.28 0.22 -0.55 8.46 8.10 2k3dA11 SER 48 HA -0.05 0.23 1.01 -0.75 4.49 4.92 2k3dA11 SER 48 HB2 -0.10 -0.13 -0.14 -0.04 3.95 3.53 2k3dA11 SER 48 HB3 -0.04 0.10 -0.30 -0.04 3.93 3.66 2k3dA11 ILE 49 H 0.05 0.67 0.36 -0.55 8.25 8.78 2k3dA11 ILE 49 HA 0.12 0.15 0.99 -0.75 4.18 4.69 2k3dA11 ILE 49 HB 0.14 0.01 0.17 -0.04 1.89 2.17 2k3dA11 ILE 49 HG12 0.22 0.03 -0.05 -0.04 1.49 1.66 2k3dA11 ILE 49 HG13 0.09 -0.05 -0.33 -0.04 1.21 0.88 2k3dA11 ILE 49 HG23 0.21 -0.03 -0.07 -0.04 0.93 1.00 2k3dA11 ILE 49 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.79 2k3dA11 ASP 50 H 0.07 0.05 0.31 -0.55 8.40 8.28 2k3dA11 ASP 50 HA -0.17 0.42 1.13 -0.75 4.63 5.27 2k3dA11 ASP 50 HB2 0.00 -0.20 0.11 -0.04 2.71 2.58 2k3dA11 ASP 50 HB3 -0.07 0.06 0.07 -0.04 2.70 2.72 2k3dA11 GLY 51 H -0.73 0.55 0.46 -0.55 8.43 8.16 2k3dA11 GLY 51 HA2 -0.27 0.03 0.66 -0.51 4.01 3.92 2k3dA11 GLY 51 HA3 -0.63 0.04 0.49 -0.51 4.01 3.40 2k3dA11 TYR 52 H -0.70 0.45 0.40 -0.55 8.29 7.88 2k3dA11 TYR 52 HA 0.19 0.22 0.97 -0.75 4.56 5.18 2k3dA11 TYR 52 HB2 0.01 0.27 0.03 -0.04 3.06 3.33 2k3dA11 TYR 52 HB3 -0.04 -0.01 -0.16 -0.04 2.98 2.73 2k3dA11 TYR 52 HD2 -0.07 -0.06 -0.36 -0.04 7.15 6.62 2k3dA11 TYR 52 HE2 -0.04 -0.01 -0.16 -0.04 6.85 6.60 2k3dA11 ILE 53 H 0.25 0.53 0.32 -0.55 8.25 8.80 2k3dA11 ILE 53 HA -0.08 0.26 1.09 -0.75 4.18 4.70 2k3dA11 ILE 53 HB -0.15 -0.03 0.17 -0.04 1.89 1.84 2k3dA11 ILE 53 HG12 0.15 0.05 0.09 -0.04 1.49 1.74 2k3dA11 ILE 53 HG13 0.05 -0.02 -0.11 -0.04 1.21 1.09 2k3dA11 ILE 53 HG23 0.03 0.01 -0.13 -0.04 0.93 0.81 2k3dA11 ILE 53 HD13 0.05 0.01 -0.07 -0.04 0.88 0.84 2k3dA11 ASN 54 H -0.17 0.38 0.30 -0.55 8.53 8.50 2k3dA11 ASN 54 HA -0.07 0.04 0.35 -0.75 4.76 4.33 2k3dA11 ASN 54 HB2 0.01 0.14 -0.16 -0.04 2.88 2.83 2k3dA11 ASN 54 HB3 -0.01 0.01 0.22 -0.04 2.79 2.97 2k3dA11 ASN 54 HD21 -0.05 -0.10 -0.20 -0.04 7.03 6.64 2k3dA11 ASN 54 HD22 -0.07 0.19 -0.05 -0.04 7.74 7.76 2k3dA11 ASN 55 H 0.03 0.06 -0.41 -0.55 8.53 7.67 2k3dA11 ASN 55 HA 0.28 -0.01 0.08 -0.75 4.76 4.35 2k3dA11 ASN 55 HB2 0.03 0.12 -0.31 -0.04 2.88 2.67 2k3dA11 ASN 55 HB3 0.06 -0.01 0.14 -0.04 2.79 2.93 2k3dA11 ASN 55 HD21 0.01 0.04 -0.08 -0.04 7.03 6.95 2k3dA11 ASN 55 HD22 0.00 0.01 -0.07 -0.04 7.74 7.65 2k3dA11 ASP 56 H 0.15 0.39 -0.80 -0.55 8.40 7.59 2k3dA11 ASP 56 HA -0.04 0.11 0.87 -0.75 4.63 4.81 2k3dA11 ASP 56 HB2 0.02 0.21 0.04 -0.04 2.71 2.94 2k3dA11 ASP 56 HB3 0.04 -0.01 0.18 -0.04 2.70 2.87 2k3dA11 LYS 57 H -0.19 0.25 0.07 -0.55 8.42 8.00 2k3dA11 LYS 57 HA -0.63 0.07 0.22 -0.75 4.32 3.23 2k3dA11 LYS 57 HB2 -0.16 -0.03 0.06 -0.04 1.87 1.70 2k3dA11 LYS 57 HB3 -0.21 0.02 -0.03 -0.04 1.79 1.53 2k3dA11 LYS 57 HG2 -0.56 0.01 -0.04 -0.04 1.46 0.82 2k3dA11 LYS 57 HG3 -0.32 0.04 0.01 -0.04 1.46 1.15 2k3dA11 LYS 57 HD2 -0.13 0.00 0.00 -0.04 1.69 1.53 2k3dA11 LYS 57 HD3 -0.15 -0.00 -0.02 -0.04 1.68 1.46 2k3dA11 LYS 57 HE2 -0.15 -0.01 -0.04 -0.04 2.99 2.76 2k3dA11 LYS 57 HE3 -0.12 0.03 -0.02 -0.04 2.99 2.84 2k3dA11 ASN 58 H -0.07 0.05 -0.29 -0.55 8.53 7.67 2k3dA11 ASN 58 HA -0.03 0.06 0.39 -0.75 4.76 4.43 2k3dA11 ASN 58 HB2 -0.01 -0.00 0.03 -0.04 2.88 2.86 2k3dA11 ASN 58 HB3 0.00 -0.02 -0.01 -0.04 2.79 2.72 2k3dA11 ASN 58 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 2k3dA11 ASN 58 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 2k3dA11 LEU 59 H 0.02 0.15 -0.39 -0.55 8.37 7.60 2k3dA11 LEU 59 HA 0.08 -0.03 0.59 -0.75 4.35 4.24 2k3dA11 LEU 59 HB2 0.11 0.16 0.30 -0.04 1.64 2.17 2k3dA11 LEU 59 HB3 0.11 -0.02 0.13 -0.04 1.64 1.83 2k3dA11 LEU 59 HG 0.04 -0.11 -0.01 -0.04 1.64 1.52 2k3dA11 LEU 59 HD13 0.04 0.04 -0.01 -0.04 0.93 0.96 2k3dA11 LEU 59 HD23 0.05 -0.01 -0.20 -0.04 0.89 0.70 2k3dA11 SER 60 H 0.08 0.33 0.15 -0.55 8.46 8.47 2k3dA11 SER 60 HA 0.13 0.26 1.02 -0.75 4.49 5.13 2k3dA11 SER 60 HB2 0.03 -0.07 0.11 -0.04 3.95 3.98 2k3dA11 SER 60 HB3 -0.02 -0.05 0.10 -0.04 3.93 3.92 2k3dA11 PHE 61 H -0.35 0.63 0.48 -0.55 8.34 8.55 2k3dA11 PHE 61 HA 0.07 0.13 0.83 -0.75 4.62 4.89 2k3dA11 PHE 61 HB2 0.09 0.03 0.06 -0.04 3.15 3.30 2k3dA11 PHE 61 HB3 0.08 0.03 -0.17 -0.04 3.06 2.96 2k3dA11 PHE 61 HD2 0.09 0.01 -0.32 -0.04 7.28 7.02 2k3dA11 PHE 61 HE2 0.08 -0.01 -0.35 -0.04 7.38 7.06 2k3dA11 PHE 61 HZ -0.50 -0.03 -0.26 -0.04 7.32 6.49 2k3dA11 THR 62 H 0.25 0.52 0.33 -0.55 8.28 8.84 2k3dA11 THR 62 HA 0.07 0.34 1.06 -0.75 4.39 5.11 2k3dA11 THR 62 HB 0.08 -0.05 0.07 -0.04 4.32 4.38 2k3dA11 THR 62 HG23 0.04 0.00 -0.20 -0.04 1.22 1.02 2k3dA11 ALA 63 H 0.16 0.58 0.35 -0.55 8.40 8.94 2k3dA11 ALA 63 HA 0.17 0.20 1.04 -0.75 4.34 5.00 2k3dA11 ALA 63 HB3 0.16 -0.01 0.01 -0.04 1.41 1.53 2k3dA11 GLY 64 H 0.06 0.68 0.31 -0.55 8.43 8.94 2k3dA11 GLY 64 HA2 -0.05 0.29 1.08 -0.51 4.01 4.82 2k3dA11 GLY 64 HA3 -0.04 -0.03 0.34 -0.51 4.01 3.76 2k3dA11 LYS 65 H -0.10 0.70 0.36 -0.55 8.42 8.82 2k3dA11 LYS 65 HA -0.13 0.05 0.37 -0.75 4.32 3.86 2k3dA11 LYS 65 HB2 -0.11 -0.00 0.03 -0.04 1.87 1.75 2k3dA11 LYS 65 HB3 -0.08 0.02 0.09 -0.04 1.79 1.78 2k3dA11 LYS 65 HG2 -0.11 -0.04 0.16 -0.04 1.46 1.43 2k3dA11 LYS 65 HG3 -0.15 0.02 0.12 -0.04 1.46 1.41 2k3dA11 LYS 65 HD2 -0.10 0.08 0.10 -0.04 1.69 1.73 2k3dA11 LYS 65 HD3 -0.08 0.02 0.07 -0.04 1.68 1.65 2k3dA11 LYS 65 HE2 -0.11 -0.01 0.05 -0.04 2.99 2.88 2k3dA11 LYS 65 HE3 -0.15 -0.00 0.05 -0.04 2.99 2.84 2k3dA11 ASP 66 H -0.08 0.15 0.17 -0.55 8.40 8.09 2k3dA11 ASP 66 HA -0.09 0.10 0.48 -0.75 4.63 4.37 2k3dA11 ASP 66 HB2 -0.05 0.01 0.23 -0.04 2.71 2.86 2k3dA11 ASP 66 HB3 -0.05 0.02 0.19 -0.04 2.70 2.81 2k3dA11 VAL 67 H -0.04 0.77 -0.13 -0.55 8.24 8.28 2k3dA11 VAL 67 HA 0.03 -0.03 0.19 -0.75 4.13 3.57 2k3dA11 VAL 67 HB -0.08 0.04 -0.03 -0.04 2.12 2.00 2k3dA11 VAL 67 HG13 -0.32 -0.00 0.00 -0.04 0.97 0.61 2k3dA11 VAL 67 HG23 -0.10 -0.02 -0.19 -0.04 0.95 0.59 2k3dA11 LYS 68 H -0.01 0.12 -0.89 -0.55 8.42 7.09 2k3dA11 LYS 68 HA 0.03 0.08 0.40 -0.75 4.32 4.07 2k3dA11 LYS 68 HB2 -0.04 -0.06 -0.03 -0.04 1.87 1.70 2k3dA11 LYS 68 HB3 -0.03 0.01 -0.03 -0.04 1.79 1.70 2k3dA11 LYS 68 HG2 -0.01 0.04 0.04 -0.04 1.46 1.49 2k3dA11 LYS 68 HG3 -0.03 -0.03 -0.03 -0.04 1.46 1.33 2k3dA11 LYS 68 HD2 -0.04 -0.04 0.05 -0.04 1.69 1.61 2k3dA11 LYS 68 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 2k3dA11 LYS 68 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 2k3dA11 LYS 68 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 2k3dA11 ILE 69 H -0.00 0.16 -0.13 -0.55 8.25 7.73 2k3dA11 ILE 69 HA -0.27 0.22 0.84 -0.75 4.18 4.21 2k3dA11 ILE 69 HB -0.07 -0.12 0.02 -0.04 1.89 1.68 2k3dA11 ILE 69 HG12 -0.12 0.11 -0.09 -0.04 1.49 1.34 2k3dA11 ILE 69 HG13 -0.08 -0.09 -0.52 -0.04 1.21 0.48 2k3dA11 ILE 69 HG23 -0.14 0.01 -0.16 -0.04 0.93 0.60 2k3dA11 ILE 69 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.66 2k3dA11 PHE 70 H -0.82 0.28 0.14 -0.55 8.34 7.39 2k3dA11 PHE 70 HA 0.00 0.21 0.91 -0.75 4.62 4.99 2k3dA11 PHE 70 HB2 0.00 0.07 0.07 -0.04 3.15 3.25 2k3dA11 PHE 70 HB3 -0.04 -0.07 -0.05 -0.04 3.06 2.86 2k3dA11 PHE 70 HD2 -0.08 0.05 -0.32 -0.04 7.28 6.89 2k3dA11 PHE 70 HE2 -0.07 0.04 -0.04 -0.04 7.38 7.27 2k3dA11 PHE 70 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.26 2k3dA11 SER 71 H 0.19 0.58 0.35 -0.55 8.46 9.04 2k3dA11 SER 71 HA 0.06 0.16 0.80 -0.75 4.49 4.76 2k3dA11 SER 71 HB2 -0.01 0.03 -0.18 -0.04 3.95 3.75 2k3dA11 SER 71 HB3 0.05 -0.06 -0.03 -0.04 3.93 3.85 2k3dA11 SER 72 H 0.05 0.25 0.19 -0.55 8.46 8.40 2k3dA11 SER 72 HA 0.11 0.14 0.90 -0.75 4.49 4.89 2k3dA11 SER 72 HB2 0.05 0.01 -0.00 -0.04 3.95 3.97 2k3dA11 SER 72 HB3 0.04 0.04 -0.11 -0.04 3.93 3.86 2k3dA11 SER 73 H 0.08 0.25 0.23 -0.55 8.46 8.47 2k3dA11 SER 73 HA 0.04 0.17 0.62 -0.75 4.49 4.55 2k3dA11 SER 73 HB2 0.04 -0.06 0.24 -0.04 3.95 4.13 2k3dA11 SER 73 HB3 0.05 0.12 0.19 -0.04 3.93 4.24 2k3dA11 GLU 74 H 0.03 0.18 0.21 -0.55 8.60 8.47 2k3dA11 GLU 74 HA 0.04 0.17 0.43 -0.75 4.29 4.17 2k3dA11 GLU 74 HB2 0.03 -0.04 0.12 -0.04 2.09 2.16 2k3dA11 GLU 74 HB3 0.03 0.07 0.07 -0.04 1.99 2.12 2k3dA11 GLU 74 HG2 0.02 0.04 0.06 -0.04 2.34 2.42 2k3dA11 GLU 74 HG3 0.03 0.06 0.06 -0.04 2.34 2.45 2k3dA11 GLU 75 H 0.04 0.02 -0.17 -0.55 8.60 7.95 2k3dA11 GLU 75 HA 0.04 0.16 0.52 -0.75 4.29 4.26 2k3dA11 GLU 75 HB2 0.04 0.00 0.08 -0.04 2.09 2.17 2k3dA11 GLU 75 HB3 0.04 0.05 -0.05 -0.04 1.99 1.98 2k3dA11 GLU 75 HG2 0.02 -0.09 0.05 -0.04 2.34 2.28 2k3dA11 GLU 75 HG3 0.02 0.03 0.02 -0.04 2.34 2.36 2k3dA11 LEU 76 H 0.07 0.04 -0.08 -0.55 8.37 7.85 2k3dA11 LEU 76 HA 0.09 0.06 0.40 -0.75 4.35 4.15 2k3dA11 LEU 76 HB2 0.12 -0.02 0.14 -0.04 1.64 1.84 2k3dA11 LEU 76 HB3 0.10 -0.04 0.12 -0.04 1.64 1.78 2k3dA11 LEU 76 HG 0.13 0.03 -0.07 -0.04 1.64 1.69 2k3dA11 LEU 76 HD13 0.12 -0.02 0.01 -0.04 0.93 1.01 2k3dA11 LEU 76 HD23 0.20 0.02 -0.09 -0.04 0.89 0.98 2k3dA11 ASP 77 H 0.08 0.16 -0.74 -0.55 8.40 7.35 2k3dA11 ASP 77 HA 0.15 0.02 0.35 -0.75 4.63 4.41 2k3dA11 ASP 77 HB2 0.07 0.13 0.09 -0.04 2.71 2.96 2k3dA11 ASP 77 HB3 0.10 0.01 -0.05 -0.04 2.70 2.72 2k3dA11 LYS 78 H 0.08 0.27 -0.34 -0.55 8.42 7.88 2k3dA11 LYS 78 HA 0.07 0.06 0.40 -0.75 4.32 4.10 2k3dA11 LYS 78 HB2 0.04 -0.04 0.05 -0.04 1.87 1.89 2k3dA11 LYS 78 HB3 0.05 0.00 0.16 -0.04 1.79 1.96 2k3dA11 LYS 78 HG2 0.06 0.00 0.14 -0.04 1.46 1.62 2k3dA11 LYS 78 HG3 0.04 0.01 -0.26 -0.04 1.46 1.22 2k3dA11 LYS 78 HD2 0.03 -0.04 -0.00 -0.04 1.69 1.64 2k3dA11 LYS 78 HD3 0.04 -0.02 0.09 -0.04 1.68 1.75 2k3dA11 LYS 78 HE2 0.03 -0.07 -0.01 -0.04 2.99 2.90 2k3dA11 LYS 78 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.96 2k3dA11 MET 79 H 0.09 0.10 -0.24 -0.55 8.47 7.87 2k3dA11 MET 79 HA 0.04 0.02 0.40 -0.75 4.52 4.23 2k3dA11 MET 79 HB2 0.10 0.07 0.10 -0.04 2.15 2.38 2k3dA11 MET 79 HB3 0.07 -0.05 -0.01 -0.04 2.03 2.00 2k3dA11 MET 79 HG2 0.05 -0.01 0.02 -0.04 2.63 2.65 2k3dA11 MET 79 HG3 0.05 -0.06 -0.00 -0.04 2.56 2.51 2k3dA11 MET 79 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.03 2k3dA11 PHE 80 H 0.22 0.27 -0.27 -0.55 8.34 8.01 2k3dA11 PHE 80 HA 0.01 0.03 0.48 -0.75 4.62 4.39 2k3dA11 PHE 80 HB2 0.04 -0.07 0.05 -0.04 3.15 3.14 2k3dA11 PHE 80 HB3 0.05 0.07 0.16 -0.04 3.06 3.30 2k3dA11 PHE 80 HD2 0.02 0.03 -0.08 -0.04 7.28 7.20 2k3dA11 PHE 80 HE2 0.03 -0.04 -0.12 -0.04 7.38 7.21 2k3dA11 PHE 80 HZ 0.05 -0.19 -0.13 -0.04 7.32 7.01 2k3dA11 GLN 81 H -0.54 0.11 0.33 -0.55 8.47 7.82 2k3dA11 GLN 81 HA -0.30 0.12 0.68 -0.75 4.36 4.10 2k3dA11 GLN 81 HB2 -0.16 0.02 0.04 -0.04 2.15 2.01 2k3dA11 GLN 81 HB3 -0.14 -0.10 0.14 -0.04 2.02 1.88 2k3dA11 GLN 81 HG2 -0.06 -0.03 0.00 -0.04 2.40 2.28 2k3dA11 GLN 81 HG3 -0.06 0.20 -0.77 -0.04 2.39 1.71 2k3dA11 GLN 81 HE21 -0.00 0.22 0.02 -0.04 6.97 7.17 2k3dA11 GLN 81 HE22 -0.01 -0.14 0.00 -0.04 7.69 7.51 2k3dA11 GLU 82 H -0.94 -0.01 0.21 -0.55 8.60 7.31 2k3dA11 GLU 82 HA -0.25 0.18 0.86 -0.75 4.29 4.31 2k3dA11 GLU 82 HB2 -0.23 0.06 0.15 -0.04 2.09 2.02 2k3dA11 GLU 82 HB3 -0.26 -0.07 0.24 -0.04 1.99 1.86 2k3dA11 GLU 82 HG2 -0.16 -0.02 -0.04 -0.04 2.34 2.08 2k3dA11 GLU 82 HG3 -0.14 0.10 -0.09 -0.04 2.34 2.17 2k3dA11 PRO 83 HA 0.23 -0.03 0.29 -0.51 4.44 4.41 2k3dA11 PRO 83 HB2 0.03 0.04 -0.03 -0.04 2.28 2.28 2k3dA11 PRO 83 HB3 0.08 -0.02 0.09 -0.04 2.02 2.13 2k3dA11 PRO 83 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 2k3dA11 PRO 83 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2k3dA11 PRO 83 HD2 -0.10 0.07 0.22 -0.04 3.68 3.83 2k3dA11 PRO 83 HD3 -0.15 0.39 0.23 -0.04 3.65 4.09 2k3dA11 ARG 84 H 0.29 0.04 0.14 -0.55 8.46 8.38 2k3dA11 ARG 84 HA 0.27 0.05 0.45 -0.75 4.34 4.36 2k3dA11 ARG 84 HB2 0.25 -0.00 0.05 -0.04 1.90 2.16 2k3dA11 ARG 84 HB3 0.24 -0.02 0.02 -0.04 1.80 2.00 2k3dA11 ARG 84 HG2 0.31 -0.04 0.11 -0.04 1.67 2.01 2k3dA11 ARG 84 HG3 0.42 -0.00 0.02 -0.04 1.67 2.06 2k3dA11 ARG 84 HD2 0.31 0.13 -0.08 -0.04 3.22 3.53 2k3dA11 ARG 84 HD3 -0.21 -0.01 -0.05 -0.04 3.22 2.91 2k3dA11 LYS 85 H 0.24 0.04 0.06 -0.55 8.42 8.21 2k3dA11 LYS 85 HA 0.09 0.17 0.76 -0.75 4.32 4.59 2k3dA11 LYS 85 HB2 0.11 -0.08 0.13 -0.04 1.87 1.98 2k3dA11 LYS 85 HB3 0.06 -0.06 0.01 -0.04 1.79 1.76 2k3dA11 LYS 85 HG2 0.04 0.01 -0.10 -0.04 1.46 1.37 2k3dA11 LYS 85 HG3 0.05 0.20 -0.67 -0.04 1.46 1.01 2k3dA11 LYS 85 HD2 -0.05 0.03 -0.10 -0.04 1.69 1.53 2k3dA11 LYS 85 HD3 -0.03 -0.07 -0.09 -0.04 1.68 1.45 2k3dA11 LYS 85 HE2 -0.12 -0.01 -0.06 -0.04 2.99 2.76 2k3dA11 LYS 85 HE3 -0.03 -0.04 -0.08 -0.04 2.99 2.79 2k3dA11 GLY 86 H 0.21 0.25 0.17 -0.55 8.43 8.51 2k3dA11 GLY 86 HA2 0.07 0.12 0.35 -0.51 4.01 4.05 2k3dA11 GLY 86 HA3 0.09 0.12 0.56 -0.51 4.01 4.27 2k3dA11 TYR 87 H 0.17 0.25 0.14 -0.55 8.29 8.30 2k3dA11 TYR 87 HA 0.13 0.15 0.43 -0.75 4.56 4.52 2k3dA11 TYR 87 HB2 0.01 0.06 0.08 -0.04 3.06 3.16 2k3dA11 TYR 87 HB3 0.02 -0.03 0.11 -0.04 2.98 3.03 2k3dA11 TYR 87 HD2 0.06 0.02 -0.05 -0.04 7.15 7.13 2k3dA11 TYR 87 HE2 0.03 0.03 -0.02 -0.04 6.85 6.86 2k3dA11 ASP 88 H 0.13 0.10 -0.08 -0.55 8.40 8.00 2k3dA11 ASP 88 HA -0.08 0.11 0.41 -0.75 4.63 4.31 2k3dA11 ASP 88 HB2 0.08 0.01 0.07 -0.04 2.71 2.83 2k3dA11 ASP 88 HB3 0.05 0.00 0.01 -0.04 2.70 2.72 2k3dA11 GLU 89 H 0.03 0.01 -0.48 -0.55 8.60 7.62 2k3dA11 GLU 89 HA 0.02 0.07 0.35 -0.75 4.29 3.97 2k3dA11 GLU 89 HB2 0.05 0.02 -0.00 -0.04 2.09 2.12 2k3dA11 GLU 89 HB3 0.02 0.08 -0.09 -0.04 1.99 1.96 2k3dA11 GLU 89 HG2 0.04 0.07 -0.10 -0.04 2.34 2.31 2k3dA11 GLU 89 HG3 0.03 0.01 -0.06 -0.04 2.34 2.28 2k3dA11 ILE 90 H -0.00 0.37 -0.16 -0.55 8.25 7.90 2k3dA11 ILE 90 HA -0.03 0.10 0.40 -0.75 4.18 3.89 2k3dA11 ILE 90 HB -0.09 0.07 -0.02 -0.04 1.89 1.81 2k3dA11 ILE 90 HG12 -0.00 0.06 0.26 -0.04 1.49 1.77 2k3dA11 ILE 90 HG13 -0.21 0.03 0.05 -0.04 1.21 1.04 2k3dA11 ILE 90 HG23 -0.00 0.00 0.03 -0.04 0.93 0.92 2k3dA11 ILE 90 HD13 0.19 -0.03 -0.04 -0.04 0.88 0.96 2k3dA11 LEU 91 H -0.17 0.28 -0.30 -0.55 8.37 7.64 2k3dA11 LEU 91 HA -0.07 0.07 0.32 -0.75 4.35 3.91 2k3dA11 LEU 91 HB2 -0.20 0.04 0.12 -0.04 1.64 1.56 2k3dA11 LEU 91 HB3 -0.13 -0.06 -0.05 -0.04 1.64 1.36 2k3dA11 LEU 91 HG -0.59 0.07 0.03 -0.04 1.64 1.11 2k3dA11 LEU 91 HD13 -0.42 -0.03 -0.06 -0.04 0.93 0.37 2k3dA11 LEU 91 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.73 2k3dA11 GLU 92 H -0.02 0.36 -0.33 -0.55 8.60 8.05 2k3dA11 GLU 92 HA 0.05 -0.04 0.38 -0.75 4.29 3.93 2k3dA11 GLU 92 HB2 0.03 0.13 0.11 -0.04 2.09 2.32 2k3dA11 GLU 92 HB3 0.03 -0.07 -0.00 -0.04 1.99 1.91 2k3dA11 GLU 92 HG2 0.01 -0.07 0.01 -0.04 2.34 2.25 2k3dA11 GLU 92 HG3 -0.01 0.15 0.07 -0.04 2.34 2.51 2k3dA11 HIS 93 H 0.09 0.36 -0.38 -0.55 8.41 7.94 2k3dA11 HIS 93 HA -0.01 -0.07 0.41 -0.75 4.63 4.21 2k3dA11 HIS 93 HB2 -0.04 -0.05 0.08 -0.04 3.26 3.21 2k3dA11 HIS 93 HB3 -0.08 0.12 0.20 -0.04 3.20 3.39 2k3dA11 HIS 93 HD2 -0.11 0.06 0.02 -0.04 6.97 6.88 2k3dA11 HIS 93 HE1 -0.05 -0.05 -0.04 -0.04 7.75 7.57 2k3dA11 HIS 94 H -0.11 0.24 0.26 -0.55 8.41 8.25 2k3dA11 HIS 94 HA -0.31 -0.12 0.32 -0.75 4.63 3.77 2k3dA11 HIS 94 HB2 -0.37 -0.06 0.00 -0.04 3.26 2.79 2k3dA11 HIS 94 HB3 -0.46 0.11 -0.07 -0.04 3.20 2.74 2k3dA11 HIS 94 HD2 -0.24 -0.05 -0.05 -0.04 6.97 6.59 2k3dA11 HIS 94 HE1 -0.15 -0.02 -0.09 -0.04 7.75 7.44 2k3dA11 HIS 95 H -0.56 0.02 -0.05 -0.55 8.41 7.28 2k3dA11 HIS 95 HA -0.07 0.22 0.49 -0.75 4.63 4.51 2k3dA11 HIS 95 HB2 -0.02 -0.09 0.00 -0.04 3.26 3.12 2k3dA11 HIS 95 HB3 -0.06 0.26 0.13 -0.04 3.20 3.47 2k3dA11 HIS 95 HD2 -0.07 0.24 0.08 -0.04 6.97 7.17 2k3dA11 HIS 95 HE1 0.04 -0.01 0.08 -0.04 7.75 7.82 2k3dA11 HIS 96 H -1.15 -0.01 -0.04 -0.55 8.41 6.66 2k3dA11 HIS 96 HA -0.15 0.22 0.50 -0.75 4.63 4.45 2k3dA11 HIS 96 HB2 0.06 0.20 -0.17 -0.04 3.26 3.32 2k3dA11 HIS 96 HB3 0.13 -0.16 0.07 -0.04 3.20 3.20 2k3dA11 HIS 96 HD2 0.05 0.15 0.09 -0.04 6.97 7.21 2k3dA11 HIS 96 HE1 0.26 0.00 -0.02 -0.04 7.75 7.95 2k3dA11 HIS 97 H 0.14 0.11 0.12 -0.55 8.41 8.24 2k3dA11 HIS 97 HA 0.04 -0.03 0.33 -0.75 4.63 4.22 2k3dA11 HIS 97 HB2 -0.39 -0.12 -0.04 -0.04 3.26 2.67 2k3dA11 HIS 97 HB3 -0.30 0.27 -0.10 -0.04 3.20 3.02 2k3dA11 HIS 97 HD2 0.02 -0.04 0.06 -0.04 6.97 6.97 2k3dA11 HIS 97 HE1 0.00 -0.03 0.05 -0.04 7.75 7.74 2k3dA11 HIS 98 H -0.61 -0.22 -1.28 -0.55 8.41 5.75 2k3dA11 HIS 98 HA -0.67 0.03 0.09 -0.75 4.63 3.32 2k3dA11 HIS 98 HB2 0.04 -0.07 -0.16 -0.04 3.26 3.03 2k3dA11 HIS 98 HB3 -0.12 0.18 -0.14 -0.04 3.20 3.08 2k3dA11 HIS 98 HD2 0.21 -0.01 -0.00 -0.04 6.97 7.12 2k3dA11 HIS 98 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71