============================================================================= 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 -12.142 8.674 -10.539 -99.200 -91.000 PHE 3 1.000 -8.258 5.586 -12.773 -99.200 -91.000 TYR 13 0.840 -4.485 1.844 5.438 -99.200 -91.000 HIS 16 0.900 -0.174 9.148 8.663 -99.200 -91.000 PHE 21 1.000 4.614 3.429 1.579 -99.200 -91.000 PHE 26 1.000 -0.615 1.954 -6.010 -99.200 -91.000 PHE 31 1.000 -10.616 -1.843 -14.505 -99.200 -91.000 TYR 41 0.840 5.283 -4.446 -6.484 -99.200 -91.000 PHE 50 1.000 -2.351 -1.441 0.165 -99.200 -91.000 PHE 59 1.000 -5.797 -4.065 5.272 -99.200 -91.000 PHE 69 1.000 -1.605 -3.174 7.734 -99.200 -91.000 TYR 76 0.840 -8.153 9.698 2.522 -99.200 -91.000 HIS 82 0.900 -5.344 12.995 15.076 -99.200 -91.000 HIS 83 0.900 -7.547 12.025 17.839 -99.200 -91.000 HIS 84 0.900 -14.196 15.217 15.978 -99.200 -91.000 HIS 85 0.900 -15.701 19.801 21.502 -99.200 -91.000 HIS 86 0.900 -8.985 21.886 20.571 -99.200 -91.000 HIS 87 0.900 -12.212 24.241 22.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3dA3 ALA 12 HA 0.05 -0.02 0.21 -0.75 4.34 3.83 2k3dA3 ALA 12 HB3 0.05 0.03 0.02 -0.04 1.41 1.47 2k3dA3 PHE 13 H 0.19 0.34 0.12 -0.55 8.34 8.44 2k3dA3 PHE 13 HA -0.12 0.10 0.44 -0.75 4.62 4.28 2k3dA3 PHE 13 HB2 -0.11 0.06 0.14 -0.04 3.15 3.20 2k3dA3 PHE 13 HB3 -0.24 -0.03 0.11 -0.04 3.06 2.86 2k3dA3 PHE 13 HD2 -0.80 0.00 -0.06 -0.04 7.28 6.38 2k3dA3 PHE 13 HE2 -0.28 0.01 -0.02 -0.04 7.38 7.05 2k3dA3 PHE 13 HZ -0.16 0.00 0.00 -0.04 7.32 7.13 2k3dA3 PHE 14 H 0.24 0.17 -0.08 -0.55 8.34 8.11 2k3dA3 PHE 14 HA -0.17 0.13 0.59 -0.75 4.62 4.42 2k3dA3 PHE 14 HB2 0.03 0.03 0.04 -0.04 3.15 3.21 2k3dA3 PHE 14 HB3 -0.05 0.03 -0.01 -0.04 3.06 2.99 2k3dA3 PHE 14 HD2 0.05 -0.01 0.01 -0.04 7.28 7.29 2k3dA3 PHE 14 HE2 0.11 0.01 -0.03 -0.04 7.38 7.43 2k3dA3 PHE 14 HZ 0.21 0.03 -0.03 -0.04 7.32 7.48 2k3dA3 ASN 15 H 0.09 0.07 -0.35 -0.55 8.53 7.79 2k3dA3 ASN 15 HA 0.02 0.07 0.38 -0.75 4.76 4.48 2k3dA3 ASN 15 HB2 0.05 0.02 0.09 -0.04 2.88 2.99 2k3dA3 ASN 15 HB3 0.01 0.10 0.08 -0.04 2.79 2.94 2k3dA3 ASN 15 HD21 0.03 0.02 0.01 -0.04 7.03 7.05 2k3dA3 ASN 15 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 2k3dA3 GLU 16 H -0.09 0.51 -0.21 -0.55 8.60 8.26 2k3dA3 GLU 16 HA -0.08 0.06 0.40 -0.75 4.29 3.91 2k3dA3 GLU 16 HB2 -0.14 -0.02 0.01 -0.04 2.09 1.90 2k3dA3 GLU 16 HB3 -0.09 0.05 0.09 -0.04 1.99 2.00 2k3dA3 GLU 16 HG2 -0.26 0.13 0.08 -0.04 2.34 2.25 2k3dA3 GLU 16 HG3 -0.34 -0.03 -0.08 -0.04 2.34 1.85 2k3dA3 GLN 17 H -0.24 0.21 -0.43 -0.55 8.47 7.46 2k3dA3 GLN 17 HA -0.27 0.03 0.37 -0.75 4.36 3.74 2k3dA3 GLN 17 HB2 -0.21 0.12 0.14 -0.04 2.15 2.16 2k3dA3 GLN 17 HB3 -0.23 -0.03 -0.02 -0.04 2.02 1.71 2k3dA3 GLN 17 HG2 -0.58 0.20 0.14 -0.04 2.40 2.13 2k3dA3 GLN 17 HG3 -0.54 -0.04 0.04 -0.04 2.39 1.81 2k3dA3 GLN 17 HE21 -0.46 0.05 -0.04 -0.04 6.97 6.48 2k3dA3 GLN 17 HE22 -0.29 -0.04 -0.07 -0.04 7.69 7.25 2k3dA3 LYS 18 H -0.14 0.49 -0.22 -0.55 8.42 7.99 2k3dA3 LYS 18 HA -0.30 -0.00 0.39 -0.75 4.32 3.65 2k3dA3 LYS 18 HB2 -0.04 0.14 0.14 -0.04 1.87 2.07 2k3dA3 LYS 18 HB3 0.04 -0.03 -0.01 -0.04 1.79 1.75 2k3dA3 LYS 18 HG2 -0.67 -0.07 -0.00 -0.04 1.46 0.67 2k3dA3 LYS 18 HG3 -0.17 0.19 0.07 -0.04 1.46 1.50 2k3dA3 LYS 18 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.61 2k3dA3 LYS 18 HD3 0.09 -0.01 -0.01 -0.04 1.68 1.72 2k3dA3 LYS 18 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 2k3dA3 LYS 18 HE3 -0.20 -0.04 -0.04 -0.04 2.99 2.67 2k3dA3 GLU 19 H -0.06 0.44 -0.23 -0.55 8.60 8.19 2k3dA3 GLU 19 HA 0.02 0.02 0.40 -0.75 4.29 3.98 2k3dA3 GLU 19 HB2 -0.04 0.12 0.14 -0.04 2.09 2.27 2k3dA3 GLU 19 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 2k3dA3 GLU 19 HG2 -0.01 0.19 0.10 -0.04 2.34 2.59 2k3dA3 GLU 19 HG3 0.00 -0.03 -0.00 -0.04 2.34 2.27 2k3dA3 LYS 20 H -0.13 0.44 -0.27 -0.55 8.42 7.90 2k3dA3 LYS 20 HA -0.02 0.04 0.39 -0.75 4.32 3.98 2k3dA3 LYS 20 HB2 -0.30 0.16 0.16 -0.04 1.87 1.84 2k3dA3 LYS 20 HB3 -0.62 -0.08 -0.01 -0.04 1.79 1.04 2k3dA3 LYS 20 HG2 -0.89 -0.02 0.01 -0.04 1.46 0.51 2k3dA3 LYS 20 HG3 -0.32 0.24 0.08 -0.04 1.46 1.43 2k3dA3 LYS 20 HD2 -0.42 -0.02 -0.05 -0.04 1.69 1.16 2k3dA3 LYS 20 HD3 -1.01 -0.07 -0.03 -0.04 1.68 0.53 2k3dA3 LYS 20 HE2 -0.34 0.01 -0.04 -0.04 2.99 2.58 2k3dA3 LYS 20 HE3 -0.24 0.02 -0.09 -0.04 2.99 2.64 2k3dA3 VAL 21 H -0.07 0.43 -0.23 -0.55 8.24 7.82 2k3dA3 VAL 21 HA 0.10 0.01 0.38 -0.75 4.13 3.87 2k3dA3 VAL 21 HB 0.05 0.13 0.11 -0.04 2.12 2.38 2k3dA3 VAL 21 HG13 0.07 -0.02 -0.17 -0.04 0.97 0.81 2k3dA3 VAL 21 HG23 -0.02 0.02 0.02 -0.04 0.95 0.93 2k3dA3 THR 22 H 0.02 0.52 -0.20 -0.55 8.28 8.07 2k3dA3 THR 22 HA -0.31 -0.02 0.34 -0.75 4.39 3.64 2k3dA3 THR 22 HB 0.02 0.11 0.10 -0.04 4.32 4.51 2k3dA3 THR 22 HG23 0.15 -0.02 -0.06 -0.04 1.22 1.25 2k3dA3 LEU 23 H 0.02 0.52 -0.22 -0.55 8.37 8.14 2k3dA3 LEU 23 HA -0.11 0.03 0.37 -0.75 4.35 3.89 2k3dA3 LEU 23 HB2 0.09 0.02 0.09 -0.04 1.64 1.80 2k3dA3 LEU 23 HB3 0.21 0.09 0.12 -0.04 1.64 2.03 2k3dA3 LEU 23 HG 0.22 0.00 -0.26 -0.04 1.64 1.56 2k3dA3 LEU 23 HD13 -0.09 -0.01 0.01 -0.04 0.93 0.81 2k3dA3 LEU 23 HD23 0.19 -0.00 -0.06 -0.04 0.89 0.98 2k3dA3 TYR 24 H 0.18 0.44 -0.28 -0.55 8.29 8.09 2k3dA3 TYR 24 HA 0.11 0.04 0.36 -0.75 4.56 4.31 2k3dA3 TYR 24 HB2 0.18 -0.02 0.09 -0.04 3.06 3.26 2k3dA3 TYR 24 HB3 0.10 0.13 0.16 -0.04 2.98 3.33 2k3dA3 TYR 24 HD2 0.23 0.01 -0.11 -0.04 7.15 7.24 2k3dA3 TYR 24 HE2 0.36 0.00 0.01 -0.04 6.85 7.19 2k3dA3 LEU 25 H -0.10 0.47 -0.21 -0.55 8.37 7.98 2k3dA3 LEU 25 HA -0.24 0.02 0.34 -0.75 4.35 3.71 2k3dA3 LEU 25 HB2 -1.14 0.12 0.09 -0.04 1.64 0.67 2k3dA3 LEU 25 HB3 -0.92 -0.04 -0.07 -0.04 1.64 0.56 2k3dA3 LEU 25 HG -0.21 0.07 -0.00 -0.04 1.64 1.45 2k3dA3 LEU 25 HD13 -0.79 -0.03 -0.15 -0.04 0.93 -0.09 2k3dA3 LEU 25 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 2k3dA3 LYS 26 H -0.40 0.48 -0.23 -0.55 8.42 7.72 2k3dA3 LYS 26 HA -0.02 0.12 0.35 -0.75 4.32 4.01 2k3dA3 LYS 26 HB2 -0.15 0.05 0.09 -0.04 1.87 1.81 2k3dA3 LYS 26 HB3 -0.45 0.05 0.04 -0.04 1.79 1.38 2k3dA3 LYS 26 HG2 -0.13 -0.01 -0.06 -0.04 1.46 1.22 2k3dA3 LYS 26 HG3 0.08 0.05 0.04 -0.04 1.46 1.59 2k3dA3 LYS 26 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 2k3dA3 LYS 26 HD3 -0.17 -0.02 -0.04 -0.04 1.68 1.41 2k3dA3 LYS 26 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2k3dA3 LYS 26 HE3 0.02 0.05 0.00 -0.04 2.99 3.02 2k3dA3 HIS 27 H -0.23 0.44 -0.27 -0.55 8.41 7.81 2k3dA3 HIS 27 HA -0.07 0.08 0.57 -0.75 4.63 4.46 2k3dA3 HIS 27 HB2 -0.10 0.07 0.09 -0.04 3.26 3.28 2k3dA3 HIS 27 HB3 -0.07 -0.04 0.02 -0.04 3.20 3.07 2k3dA3 HIS 27 HD2 -0.01 -0.04 -0.08 -0.04 6.97 6.80 2k3dA3 HIS 27 HE1 -0.03 -0.03 -0.04 -0.04 7.75 7.60 2k3dA3 ASN 28 H -0.27 0.42 -0.18 -0.55 8.53 7.96 2k3dA3 ASN 28 HA -0.16 0.09 0.73 -0.75 4.76 4.67 2k3dA3 ASN 28 HB2 -0.68 0.05 0.04 -0.04 2.88 2.26 2k3dA3 ASN 28 HB3 -0.22 -0.08 0.09 -0.04 2.79 2.53 2k3dA3 ASN 28 HD21 -0.04 0.08 0.02 -0.04 7.03 7.05 2k3dA3 ASN 28 HD22 -0.06 -0.08 0.02 -0.04 7.74 7.57 2k3dA3 ILE 29 H -0.20 0.35 -0.40 -0.55 8.25 7.45 2k3dA3 ILE 29 HA -0.19 0.16 0.72 -0.75 4.18 4.11 2k3dA3 ILE 29 HB -0.11 0.01 0.15 -0.04 1.89 1.90 2k3dA3 ILE 29 HG12 -0.80 0.30 -0.23 -0.04 1.49 0.73 2k3dA3 ILE 29 HG13 -0.50 -0.12 -0.50 -0.04 1.21 0.05 2k3dA3 ILE 29 HG23 -0.07 -0.06 -0.07 -0.04 0.93 0.69 2k3dA3 ILE 29 HD13 -0.19 -0.05 -0.09 -0.04 0.88 0.51 2k3dA3 PRO 30 HA 0.00 0.22 0.46 -0.51 4.44 4.62 2k3dA3 PRO 30 HB2 -0.01 -0.03 0.01 -0.04 2.28 2.21 2k3dA3 PRO 30 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2k3dA3 PRO 30 HG2 -0.02 -0.00 0.05 -0.04 2.03 2.02 2k3dA3 PRO 30 HG3 -0.01 0.10 0.04 -0.04 2.03 2.13 2k3dA3 PRO 30 HD2 -0.06 0.09 0.15 -0.04 3.68 3.82 2k3dA3 PRO 30 HD3 -0.07 0.21 -0.21 -0.04 3.65 3.53 2k3dA3 ASP 31 H -0.01 0.12 -0.35 -0.55 8.40 7.60 2k3dA3 ASP 31 HA -0.01 0.10 0.45 -0.75 4.63 4.42 2k3dA3 ASP 31 HB2 -0.01 0.01 -0.01 -0.04 2.71 2.67 2k3dA3 ASP 31 HB3 -0.01 -0.04 0.11 -0.04 2.70 2.71 2k3dA3 PHE 32 H 0.11 0.48 -0.74 -0.55 8.34 7.63 2k3dA3 PHE 32 HA -0.06 -0.16 0.36 -0.75 4.62 4.01 2k3dA3 PHE 32 HB2 -0.10 0.09 -0.05 -0.04 3.15 3.05 2k3dA3 PHE 32 HB3 -0.09 0.10 -0.00 -0.04 3.06 3.02 2k3dA3 PHE 32 HD2 -0.09 0.03 -0.13 -0.04 7.28 7.05 2k3dA3 PHE 32 HE2 -0.11 0.02 -0.29 -0.04 7.38 6.96 2k3dA3 PHE 32 HZ -0.12 -0.13 -0.23 -0.04 7.32 6.81 2k3dA3 ASN 33 H -0.58 -0.06 0.23 -0.55 8.53 7.58 2k3dA3 ASN 33 HA -0.37 0.25 0.83 -0.75 4.76 4.71 2k3dA3 ASN 33 HB2 -0.19 0.13 0.09 -0.04 2.88 2.86 2k3dA3 ASN 33 HB3 -0.28 -0.22 0.23 -0.04 2.79 2.48 2k3dA3 ASN 33 HD21 -0.12 -0.05 -0.05 -0.04 7.03 6.77 2k3dA3 ASN 33 HD22 -0.10 -0.00 -0.05 -0.04 7.74 7.54 2k3dA3 THR 34 H -0.71 -0.01 0.31 -0.55 8.28 7.32 2k3dA3 THR 34 HA -0.48 0.19 0.53 -0.75 4.39 3.87 2k3dA3 THR 34 HB -0.22 0.20 -0.10 -0.04 4.32 4.17 2k3dA3 THR 34 HG23 -0.15 -0.04 -0.14 -0.04 1.22 0.85 2k3dA3 VAL 35 H 0.01 0.26 0.17 -0.55 8.24 8.13 2k3dA3 VAL 35 HA -0.17 0.19 1.03 -0.75 4.13 4.43 2k3dA3 VAL 35 HB 0.03 0.03 -0.14 -0.04 2.12 1.99 2k3dA3 VAL 35 HG13 -0.03 -0.01 -0.02 -0.04 0.97 0.87 2k3dA3 VAL 35 HG23 -0.92 0.01 -0.22 -0.04 0.95 -0.23 2k3dA3 THR 36 H -0.64 0.67 0.31 -0.55 8.28 8.07 2k3dA3 THR 36 HA -0.39 0.16 0.91 -0.75 4.39 4.31 2k3dA3 THR 36 HB -1.32 -0.02 0.12 -0.04 4.32 3.07 2k3dA3 THR 36 HG23 -0.17 -0.00 -0.15 -0.04 1.22 0.86 2k3dA3 PHE 37 H -0.19 0.23 0.12 -0.55 8.34 7.95 2k3dA3 PHE 37 HA -0.10 0.11 0.93 -0.75 4.62 4.80 2k3dA3 PHE 37 HB2 -0.05 0.03 0.13 -0.04 3.15 3.21 2k3dA3 PHE 37 HB3 -0.04 0.01 -0.01 -0.04 3.06 2.97 2k3dA3 PHE 37 HD2 -0.03 0.03 -0.15 -0.04 7.28 7.09 2k3dA3 PHE 37 HE2 -0.01 0.04 -0.17 -0.04 7.38 7.20 2k3dA3 PHE 37 HZ -0.13 0.02 -0.15 -0.04 7.32 7.03 2k3dA3 THR 38 H 0.07 0.05 0.32 -0.55 8.28 8.17 2k3dA3 THR 38 HA 0.05 0.17 0.72 -0.75 4.39 4.58 2k3dA3 THR 38 HB 0.05 0.05 -0.08 -0.04 4.32 4.30 2k3dA3 THR 38 HG23 0.12 -0.02 -0.07 -0.04 1.22 1.21 2k3dA3 ASN 39 H 0.09 -0.06 0.28 -0.55 8.53 8.28 2k3dA3 ASN 39 HA 0.05 0.09 0.53 -0.75 4.76 4.68 2k3dA3 ASN 39 HB2 0.09 -0.04 0.04 -0.04 2.88 2.92 2k3dA3 ASN 39 HB3 0.05 0.06 0.02 -0.04 2.79 2.89 2k3dA3 ASN 39 HD21 0.15 0.02 -0.03 -0.04 7.03 7.13 2k3dA3 ASN 39 HD22 0.12 -0.02 -0.06 -0.04 7.74 7.74 2k3dA3 GLU 40 H 0.06 0.21 0.28 -0.55 8.60 8.59 2k3dA3 GLU 40 HA -0.05 -0.20 0.61 -0.75 4.29 3.89 2k3dA3 GLU 40 HB2 -0.06 -0.09 -0.09 -0.04 2.09 1.80 2k3dA3 GLU 40 HB3 -0.09 0.26 -0.13 -0.04 1.99 1.99 2k3dA3 GLU 40 HG2 -0.45 0.03 -0.09 -0.04 2.34 1.78 2k3dA3 GLU 40 HG3 -0.21 0.03 0.15 -0.04 2.34 2.27 2k3dA3 GLU 41 H -0.21 0.58 0.35 -0.55 8.60 8.77 2k3dA3 GLU 41 HA -0.13 0.11 0.61 -0.75 4.29 4.12 2k3dA3 GLU 41 HB2 -0.02 0.10 -0.28 -0.04 2.09 1.85 2k3dA3 GLU 41 HB3 -0.04 -0.07 -0.12 -0.04 1.99 1.71 2k3dA3 GLU 41 HG2 0.02 -0.04 -0.06 -0.04 2.34 2.21 2k3dA3 GLU 41 HG3 0.04 0.16 -0.07 -0.04 2.34 2.43 2k3dA3 PHE 42 H 0.16 0.18 0.18 -0.55 8.34 8.30 2k3dA3 PHE 42 HA 0.04 0.00 0.88 -0.75 4.62 4.79 2k3dA3 PHE 42 HB2 0.02 -0.00 0.12 -0.04 3.15 3.25 2k3dA3 PHE 42 HB3 0.03 0.10 0.08 -0.04 3.06 3.23 2k3dA3 PHE 42 HD2 0.05 0.03 0.06 -0.04 7.28 7.38 2k3dA3 PHE 42 HE2 0.06 0.02 -0.02 -0.04 7.38 7.40 2k3dA3 PHE 42 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 2k3dA3 ASN 43 H 0.14 0.45 0.24 -0.55 8.53 8.81 2k3dA3 ASN 43 HA 0.07 0.24 0.85 -0.75 4.76 5.17 2k3dA3 ASN 43 HB2 0.03 -0.06 -0.22 -0.04 2.88 2.58 2k3dA3 ASN 43 HB3 0.02 -0.05 -0.05 -0.04 2.79 2.68 2k3dA3 ASN 43 HD21 -0.00 0.01 -0.17 -0.04 7.03 6.84 2k3dA3 ASN 43 HD22 0.01 -0.02 -0.09 -0.04 7.74 7.60 2k3dA3 PRO 44 HA 0.04 0.10 0.36 -0.51 4.44 4.43 2k3dA3 PRO 44 HB2 0.02 0.02 -0.00 -0.04 2.28 2.27 2k3dA3 PRO 44 HB3 0.02 0.06 0.09 -0.04 2.02 2.14 2k3dA3 PRO 44 HG2 0.02 0.05 0.07 -0.04 2.03 2.13 2k3dA3 PRO 44 HG3 0.02 0.07 0.08 -0.04 2.03 2.17 2k3dA3 PRO 44 HD2 0.03 0.08 0.18 -0.04 3.68 3.93 2k3dA3 PRO 44 HD3 0.04 0.21 0.18 -0.04 3.65 4.04 2k3dA3 ILE 45 H 0.03 0.07 -0.40 -0.55 8.25 7.40 2k3dA3 ILE 45 HA 0.02 0.11 0.42 -0.75 4.18 3.97 2k3dA3 ILE 45 HB 0.01 0.00 0.06 -0.04 1.89 1.92 2k3dA3 ILE 45 HG12 0.01 -0.07 -0.16 -0.04 1.49 1.24 2k3dA3 ILE 45 HG13 0.02 0.02 -0.40 -0.04 1.21 0.80 2k3dA3 ILE 45 HG23 0.01 0.01 -0.03 -0.04 0.93 0.87 2k3dA3 ILE 45 HD13 -0.00 0.00 -0.12 -0.04 0.88 0.72 2k3dA3 GLY 46 H 0.05 0.60 -0.63 -0.55 8.43 7.90 2k3dA3 GLY 46 HA2 0.07 0.03 0.27 -0.51 4.01 3.88 2k3dA3 GLY 46 HA3 0.05 0.03 0.82 -0.51 4.01 4.41 2k3dA3 ILE 47 H 0.06 0.16 0.19 -0.55 8.25 8.11 2k3dA3 ILE 47 HA 0.08 0.11 1.04 -0.75 4.18 4.65 2k3dA3 ILE 47 HB 0.06 0.04 0.06 -0.04 1.89 2.01 2k3dA3 ILE 47 HG12 0.08 -0.03 0.12 -0.04 1.49 1.61 2k3dA3 ILE 47 HG13 0.01 -0.06 -0.06 -0.04 1.21 1.06 2k3dA3 ILE 47 HG23 0.31 0.03 -0.11 -0.04 0.93 1.11 2k3dA3 ILE 47 HD13 0.10 0.02 -0.04 -0.04 0.88 0.91 2k3dA3 SER 48 H -0.11 0.51 0.36 -0.55 8.46 8.67 2k3dA3 SER 48 HA -0.04 0.08 1.09 -0.75 4.49 4.87 2k3dA3 SER 48 HB2 -0.05 0.05 -0.08 -0.04 3.95 3.83 2k3dA3 SER 48 HB3 -0.03 -0.09 -0.20 -0.04 3.93 3.57 2k3dA3 ILE 49 H -0.04 0.59 0.35 -0.55 8.25 8.60 2k3dA3 ILE 49 HA -0.06 0.03 0.85 -0.75 4.18 4.25 2k3dA3 ILE 49 HB -0.02 0.02 0.16 -0.04 1.89 2.01 2k3dA3 ILE 49 HG12 -0.18 0.02 -0.05 -0.04 1.49 1.23 2k3dA3 ILE 49 HG13 -0.10 -0.06 -0.11 -0.04 1.21 0.91 2k3dA3 ILE 49 HG23 -0.31 -0.00 -0.15 -0.04 0.93 0.42 2k3dA3 ILE 49 HD13 -0.29 0.01 -0.11 -0.04 0.88 0.44 2k3dA3 ASP 50 H 0.06 0.10 0.34 -0.55 8.40 8.36 2k3dA3 ASP 50 HA 0.14 0.42 1.16 -0.75 4.63 5.60 2k3dA3 ASP 50 HB2 0.02 0.05 -0.12 -0.04 2.71 2.62 2k3dA3 ASP 50 HB3 0.04 -0.17 0.13 -0.04 2.70 2.66 2k3dA3 GLY 51 H 0.21 0.83 0.45 -0.55 8.43 9.38 2k3dA3 GLY 51 HA2 0.10 -0.07 0.56 -0.51 4.01 4.09 2k3dA3 GLY 51 HA3 -0.06 0.17 0.62 -0.51 4.01 4.23 2k3dA3 TYR 52 H -0.64 0.44 0.36 -0.55 8.29 7.90 2k3dA3 TYR 52 HA 0.10 0.18 0.83 -0.75 4.56 4.93 2k3dA3 TYR 52 HB2 0.03 0.33 0.02 -0.04 3.06 3.40 2k3dA3 TYR 52 HB3 0.04 0.00 -0.14 -0.04 2.98 2.84 2k3dA3 TYR 52 HD2 -0.01 -0.03 -0.34 -0.04 7.15 6.73 2k3dA3 TYR 52 HE2 -0.02 -0.02 -0.12 -0.04 6.85 6.65 2k3dA3 ILE 53 H 0.21 0.52 0.25 -0.55 8.25 8.68 2k3dA3 ILE 53 HA 0.02 0.18 1.12 -0.75 4.18 4.74 2k3dA3 ILE 53 HB 0.30 -0.02 0.16 -0.04 1.89 2.29 2k3dA3 ILE 53 HG12 0.19 0.06 0.03 -0.04 1.49 1.72 2k3dA3 ILE 53 HG13 0.15 -0.00 -0.16 -0.04 1.21 1.15 2k3dA3 ILE 53 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.63 2k3dA3 ILE 53 HD13 0.20 0.02 -0.06 -0.04 0.88 0.99 2k3dA3 ASN 54 H -0.04 0.50 0.37 -0.55 8.53 8.82 2k3dA3 ASN 54 HA -0.09 -0.01 0.41 -0.75 4.76 4.32 2k3dA3 ASN 54 HB2 0.04 0.17 -0.05 -0.04 2.88 3.00 2k3dA3 ASN 54 HB3 -0.01 0.03 0.24 -0.04 2.79 3.01 2k3dA3 ASN 54 HD21 0.09 0.01 -0.18 -0.04 7.03 6.90 2k3dA3 ASN 54 HD22 0.07 0.10 -0.10 -0.04 7.74 7.77 2k3dA3 ASN 55 H 0.06 0.07 -0.36 -0.55 8.53 7.76 2k3dA3 ASN 55 HA 0.25 -0.01 0.10 -0.75 4.76 4.34 2k3dA3 ASN 55 HB2 0.00 0.13 -0.28 -0.04 2.88 2.69 2k3dA3 ASN 55 HB3 0.03 -0.01 0.15 -0.04 2.79 2.91 2k3dA3 ASN 55 HD21 -0.03 0.05 -0.14 -0.04 7.03 6.86 2k3dA3 ASN 55 HD22 -0.03 0.02 -0.09 -0.04 7.74 7.59 2k3dA3 ASP 56 H 0.13 0.37 -0.76 -0.55 8.40 7.60 2k3dA3 ASP 56 HA -0.06 0.11 0.89 -0.75 4.63 4.82 2k3dA3 ASP 56 HB2 0.02 0.20 0.02 -0.04 2.71 2.91 2k3dA3 ASP 56 HB3 0.05 0.05 0.19 -0.04 2.70 2.95 2k3dA3 LYS 57 H -0.20 0.25 0.06 -0.55 8.42 7.98 2k3dA3 LYS 57 HA -0.53 0.07 0.23 -0.75 4.32 3.34 2k3dA3 LYS 57 HB2 -0.15 -0.02 0.05 -0.04 1.87 1.71 2k3dA3 LYS 57 HB3 -0.19 0.03 -0.02 -0.04 1.79 1.57 2k3dA3 LYS 57 HG2 -0.39 0.01 -0.01 -0.04 1.46 1.02 2k3dA3 LYS 57 HG3 -0.20 0.03 0.01 -0.04 1.46 1.26 2k3dA3 LYS 57 HD2 -0.26 0.01 -0.03 -0.04 1.69 1.36 2k3dA3 LYS 57 HD3 -1.04 -0.02 -0.09 -0.04 1.68 0.50 2k3dA3 LYS 57 HE2 -0.18 -0.01 -0.06 -0.04 2.99 2.69 2k3dA3 LYS 57 HE3 -0.35 0.02 -0.08 -0.04 2.99 2.54 2k3dA3 ASN 58 H -0.06 0.04 -0.29 -0.55 8.53 7.68 2k3dA3 ASN 58 HA -0.01 0.06 0.37 -0.75 4.76 4.43 2k3dA3 ASN 58 HB2 0.00 -0.01 0.03 -0.04 2.88 2.86 2k3dA3 ASN 58 HB3 0.01 -0.01 -0.02 -0.04 2.79 2.73 2k3dA3 ASN 58 HD21 -0.00 0.03 0.01 -0.04 7.03 7.02 2k3dA3 ASN 58 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 2k3dA3 LEU 59 H 0.04 0.13 -0.39 -0.55 8.37 7.60 2k3dA3 LEU 59 HA 0.10 -0.05 0.58 -0.75 4.35 4.22 2k3dA3 LEU 59 HB2 0.12 0.15 0.29 -0.04 1.64 2.16 2k3dA3 LEU 59 HB3 0.14 0.00 0.09 -0.04 1.64 1.83 2k3dA3 LEU 59 HG 0.05 -0.12 -0.00 -0.04 1.64 1.53 2k3dA3 LEU 59 HD13 0.06 0.04 0.00 -0.04 0.93 0.99 2k3dA3 LEU 59 HD23 0.08 -0.00 -0.20 -0.04 0.89 0.72 2k3dA3 SER 60 H 0.10 0.18 0.25 -0.55 8.46 8.44 2k3dA3 SER 60 HA 0.21 0.22 0.70 -0.75 4.49 4.87 2k3dA3 SER 60 HB2 0.09 -0.00 0.15 -0.04 3.95 4.14 2k3dA3 SER 60 HB3 0.07 0.10 0.12 -0.04 3.93 4.18 2k3dA3 PHE 61 H 0.21 0.64 0.43 -0.55 8.34 9.07 2k3dA3 PHE 61 HA 0.06 0.09 0.79 -0.75 4.62 4.80 2k3dA3 PHE 61 HB2 0.12 0.06 -0.27 -0.04 3.15 3.01 2k3dA3 PHE 61 HB3 0.08 -0.11 -0.21 -0.04 3.06 2.77 2k3dA3 PHE 61 HD2 0.22 -0.03 -0.25 -0.04 7.28 7.18 2k3dA3 PHE 61 HE2 0.35 -0.01 -0.14 -0.04 7.38 7.53 2k3dA3 PHE 61 HZ 0.17 -0.01 -0.08 -0.04 7.32 7.36 2k3dA3 THR 62 H -0.76 0.52 0.35 -0.55 8.28 7.85 2k3dA3 THR 62 HA -0.04 0.27 1.08 -0.75 4.39 4.95 2k3dA3 THR 62 HB -0.26 0.07 0.05 -0.04 4.32 4.13 2k3dA3 THR 62 HG23 -0.11 -0.01 -0.20 -0.04 1.22 0.86 2k3dA3 ALA 63 H -0.03 0.66 0.35 -0.55 8.40 8.83 2k3dA3 ALA 63 HA -0.16 0.31 0.94 -0.75 4.34 4.67 2k3dA3 ALA 63 HB3 0.09 -0.00 0.01 -0.04 1.41 1.47 2k3dA3 GLY 64 H -0.06 0.40 0.20 -0.55 8.43 8.42 2k3dA3 GLY 64 HA2 -0.04 0.14 0.92 -0.51 4.01 4.52 2k3dA3 GLY 64 HA3 -0.04 0.01 0.31 -0.51 4.01 3.77 2k3dA3 LYS 65 H -0.03 0.66 0.38 -0.55 8.42 8.88 2k3dA3 LYS 65 HA -0.06 0.04 0.37 -0.75 4.32 3.92 2k3dA3 LYS 65 HB2 -0.01 0.07 0.08 -0.04 1.87 1.97 2k3dA3 LYS 65 HB3 -0.03 -0.01 0.04 -0.04 1.79 1.76 2k3dA3 LYS 65 HG2 -0.02 0.06 0.12 -0.04 1.46 1.58 2k3dA3 LYS 65 HG3 -0.07 0.05 0.10 -0.04 1.46 1.50 2k3dA3 LYS 65 HD2 -0.01 -0.03 0.12 -0.04 1.69 1.73 2k3dA3 LYS 65 HD3 0.02 0.05 0.14 -0.04 1.68 1.85 2k3dA3 LYS 65 HE2 -0.04 -0.00 0.03 -0.04 2.99 2.94 2k3dA3 LYS 65 HE3 0.13 0.00 0.05 -0.04 2.99 3.13 2k3dA3 ASP 66 H -0.05 0.14 0.18 -0.55 8.40 8.12 2k3dA3 ASP 66 HA -0.14 0.13 0.60 -0.75 4.63 4.47 2k3dA3 ASP 66 HB2 -0.08 0.02 0.14 -0.04 2.71 2.74 2k3dA3 ASP 66 HB3 -0.02 0.01 0.25 -0.04 2.70 2.90 2k3dA3 VAL 67 H -0.06 0.50 -0.08 -0.55 8.24 8.04 2k3dA3 VAL 67 HA -0.05 -0.00 0.23 -0.75 4.13 3.55 2k3dA3 VAL 67 HB 0.02 -0.13 0.02 -0.04 2.12 1.99 2k3dA3 VAL 67 HG13 -0.30 0.03 0.03 -0.04 0.97 0.69 2k3dA3 VAL 67 HG23 -0.00 0.01 -0.14 -0.04 0.95 0.77 2k3dA3 LYS 68 H -0.03 0.31 -0.81 -0.55 8.42 7.35 2k3dA3 LYS 68 HA 0.00 0.04 0.41 -0.75 4.32 4.02 2k3dA3 LYS 68 HB2 -0.01 -0.05 -0.05 -0.04 1.87 1.72 2k3dA3 LYS 68 HB3 -0.00 0.00 -0.04 -0.04 1.79 1.71 2k3dA3 LYS 68 HG2 0.00 0.03 0.05 -0.04 1.46 1.50 2k3dA3 LYS 68 HG3 -0.01 -0.09 -0.00 -0.04 1.46 1.32 2k3dA3 LYS 68 HD2 -0.01 -0.05 0.05 -0.04 1.69 1.64 2k3dA3 LYS 68 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.58 2k3dA3 LYS 68 HE2 0.00 0.01 -0.01 -0.04 2.99 2.94 2k3dA3 LYS 68 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2k3dA3 ILE 69 H -0.03 0.05 -0.12 -0.55 8.25 7.60 2k3dA3 ILE 69 HA 0.00 0.20 0.85 -0.75 4.18 4.48 2k3dA3 ILE 69 HB -0.04 -0.12 0.02 -0.04 1.89 1.70 2k3dA3 ILE 69 HG12 -0.01 0.10 -0.10 -0.04 1.49 1.43 2k3dA3 ILE 69 HG13 -0.01 -0.10 -0.41 -0.04 1.21 0.65 2k3dA3 ILE 69 HG23 -0.05 0.01 -0.23 -0.04 0.93 0.62 2k3dA3 ILE 69 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.72 2k3dA3 PHE 70 H 0.08 0.20 0.07 -0.55 8.34 8.13 2k3dA3 PHE 70 HA -0.21 0.11 0.74 -0.75 4.62 4.51 2k3dA3 PHE 70 HB2 -0.14 0.04 -0.01 -0.04 3.15 3.01 2k3dA3 PHE 70 HB3 -0.12 -0.01 0.13 -0.04 3.06 3.02 2k3dA3 PHE 70 HD2 -0.20 -0.01 -0.04 -0.04 7.28 6.99 2k3dA3 PHE 70 HE2 -0.06 0.01 -0.08 -0.04 7.38 7.21 2k3dA3 PHE 70 HZ -0.81 0.05 -0.12 -0.04 7.32 6.40 2k3dA3 SER 71 H -0.73 0.49 0.26 -0.55 8.46 7.93 2k3dA3 SER 71 HA -0.50 0.11 0.78 -0.75 4.49 4.11 2k3dA3 SER 71 HB2 -0.29 0.01 -0.11 -0.04 3.95 3.53 2k3dA3 SER 71 HB3 -0.25 -0.04 -0.09 -0.04 3.93 3.51 2k3dA3 SER 72 H -0.50 0.28 0.14 -0.55 8.46 7.83 2k3dA3 SER 72 HA -0.24 0.06 0.58 -0.75 4.49 4.13 2k3dA3 SER 72 HB2 0.04 0.01 0.05 -0.04 3.95 4.02 2k3dA3 SER 72 HB3 -0.39 0.05 -0.07 -0.04 3.93 3.48 2k3dA3 SER 73 H 0.01 0.24 0.13 -0.55 8.46 8.29 2k3dA3 SER 73 HA -0.01 0.15 0.54 -0.75 4.49 4.42 2k3dA3 SER 73 HB2 0.03 0.01 0.23 -0.04 3.95 4.18 2k3dA3 SER 73 HB3 0.03 0.08 0.22 -0.04 3.93 4.23 2k3dA3 GLU 74 H 0.02 0.19 0.22 -0.55 8.60 8.49 2k3dA3 GLU 74 HA 0.05 0.16 0.46 -0.75 4.29 4.21 2k3dA3 GLU 74 HB2 0.03 -0.03 0.16 -0.04 2.09 2.21 2k3dA3 GLU 74 HB3 0.04 0.07 0.05 -0.04 1.99 2.11 2k3dA3 GLU 74 HG2 0.02 0.07 0.06 -0.04 2.34 2.45 2k3dA3 GLU 74 HG3 0.01 -0.04 0.13 -0.04 2.34 2.40 2k3dA3 GLU 75 H 0.05 0.07 -0.06 -0.55 8.60 8.11 2k3dA3 GLU 75 HA 0.06 0.13 0.38 -0.75 4.29 4.11 2k3dA3 GLU 75 HB2 0.06 -0.02 0.03 -0.04 2.09 2.12 2k3dA3 GLU 75 HB3 0.06 0.07 -0.03 -0.04 1.99 2.05 2k3dA3 GLU 75 HG2 0.04 0.06 0.03 -0.04 2.34 2.43 2k3dA3 GLU 75 HG3 0.04 -0.10 0.08 -0.04 2.34 2.32 2k3dA3 LEU 76 H 0.12 0.01 -0.45 -0.55 8.37 7.51 2k3dA3 LEU 76 HA 0.18 0.17 0.65 -0.75 4.35 4.59 2k3dA3 LEU 76 HB2 0.18 -0.09 0.06 -0.04 1.64 1.75 2k3dA3 LEU 76 HB3 0.24 0.02 0.04 -0.04 1.64 1.90 2k3dA3 LEU 76 HG 0.43 0.03 0.02 -0.04 1.64 2.07 2k3dA3 LEU 76 HD13 0.17 -0.00 -0.01 -0.04 0.93 1.05 2k3dA3 LEU 76 HD23 0.45 0.02 -0.02 -0.04 0.89 1.30 2k3dA3 ASP 77 H 0.18 0.19 -0.26 -0.55 8.40 7.96 2k3dA3 ASP 77 HA 0.32 0.05 0.39 -0.75 4.63 4.63 2k3dA3 ASP 77 HB2 0.09 0.12 0.02 -0.04 2.71 2.89 2k3dA3 ASP 77 HB3 0.11 0.04 0.12 -0.04 2.70 2.93 2k3dA3 LYS 78 H 0.17 0.34 -0.28 -0.55 8.42 8.09 2k3dA3 LYS 78 HA 0.14 0.12 0.47 -0.75 4.32 4.29 2k3dA3 LYS 78 HB2 0.08 -0.01 0.08 -0.04 1.87 1.97 2k3dA3 LYS 78 HB3 0.08 -0.03 0.08 -0.04 1.79 1.88 2k3dA3 LYS 78 HG2 0.10 0.11 -0.03 -0.04 1.46 1.61 2k3dA3 LYS 78 HG3 0.08 0.02 -0.28 -0.04 1.46 1.25 2k3dA3 LYS 78 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 2k3dA3 LYS 78 HD3 0.06 -0.06 0.00 -0.04 1.68 1.64 2k3dA3 LYS 78 HE2 0.06 0.03 0.13 -0.04 2.99 3.17 2k3dA3 LYS 78 HE3 0.05 0.01 0.00 -0.04 2.99 3.01 2k3dA3 MET 79 H 0.24 0.18 -0.76 -0.55 8.47 7.58 2k3dA3 MET 79 HA 0.04 0.04 0.43 -0.75 4.52 4.27 2k3dA3 MET 79 HB2 0.03 0.24 0.09 -0.04 2.15 2.47 2k3dA3 MET 79 HB3 -0.07 -0.07 0.11 -0.04 2.03 1.95 2k3dA3 MET 79 HG2 0.04 -0.03 0.01 -0.04 2.63 2.61 2k3dA3 MET 79 HG3 0.09 0.09 0.06 -0.04 2.56 2.77 2k3dA3 MET 79 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 2k3dA3 PHE 80 H 0.39 0.22 -0.70 -0.55 8.34 7.69 2k3dA3 PHE 80 HA 0.02 0.21 0.76 -0.75 4.62 4.86 2k3dA3 PHE 80 HB2 0.05 0.17 0.17 -0.04 3.15 3.50 2k3dA3 PHE 80 HB3 -0.01 0.07 0.01 -0.04 3.06 3.09 2k3dA3 PHE 80 HD2 0.03 0.09 0.08 -0.04 7.28 7.43 2k3dA3 PHE 80 HE2 0.20 -0.06 -0.12 -0.04 7.38 7.36 2k3dA3 PHE 80 HZ 0.67 -0.10 -0.10 -0.04 7.32 7.76 2k3dA3 GLN 81 H 0.02 0.26 0.24 -0.55 8.47 8.45 2k3dA3 GLN 81 HA 0.06 0.14 0.69 -0.75 4.36 4.49 2k3dA3 GLN 81 HB2 0.01 0.03 0.10 -0.04 2.15 2.25 2k3dA3 GLN 81 HB3 0.02 -0.05 0.09 -0.04 2.02 2.04 2k3dA3 GLN 81 HG2 0.01 -0.06 0.01 -0.04 2.40 2.31 2k3dA3 GLN 81 HG3 0.03 0.00 -0.04 -0.04 2.39 2.34 2k3dA3 GLN 81 HE21 -0.09 0.76 0.33 -0.04 6.97 7.93 2k3dA3 GLN 81 HE22 -0.04 -0.07 0.14 -0.04 7.69 7.68 2k3dA3 GLU 82 H 0.10 0.11 0.02 -0.55 8.60 8.28 2k3dA3 GLU 82 HA 0.04 0.18 0.87 -0.75 4.29 4.62 2k3dA3 GLU 82 HB2 0.03 0.01 0.04 -0.04 2.09 2.14 2k3dA3 GLU 82 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 2k3dA3 GLU 82 HG2 0.02 -0.13 -0.47 -0.04 2.34 1.72 2k3dA3 GLU 82 HG3 0.02 -0.00 -0.05 -0.04 2.34 2.27 2k3dA3 PRO 83 HA -0.01 -0.01 0.33 -0.51 4.44 4.24 2k3dA3 PRO 83 HB2 0.00 0.05 -0.04 -0.04 2.28 2.25 2k3dA3 PRO 83 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.06 2k3dA3 PRO 83 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 2k3dA3 PRO 83 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2k3dA3 PRO 83 HD2 0.02 0.10 0.18 -0.04 3.68 3.94 2k3dA3 PRO 83 HD3 0.03 0.18 0.17 -0.04 3.65 3.98 2k3dA3 ARG 84 H -0.10 0.03 0.16 -0.55 8.46 7.99 2k3dA3 ARG 84 HA -0.06 0.09 0.46 -0.75 4.34 4.08 2k3dA3 ARG 84 HB2 -0.34 0.00 0.01 -0.04 1.90 1.53 2k3dA3 ARG 84 HB3 -0.61 0.02 0.12 -0.04 1.80 1.29 2k3dA3 ARG 84 HG2 -0.10 -0.05 0.15 -0.04 1.67 1.64 2k3dA3 ARG 84 HG3 -0.06 -0.00 -0.03 -0.04 1.67 1.53 2k3dA3 ARG 84 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.13 2k3dA3 ARG 84 HD3 -0.05 0.02 0.03 -0.04 3.22 3.18 2k3dA3 LYS 85 H 0.23 0.19 0.19 -0.55 8.42 8.47 2k3dA3 LYS 85 HA 0.05 0.09 0.85 -0.75 4.32 4.55 2k3dA3 LYS 85 HB2 0.12 0.01 0.03 -0.04 1.87 1.99 2k3dA3 LYS 85 HB3 0.06 -0.08 0.00 -0.04 1.79 1.73 2k3dA3 LYS 85 HG2 0.04 0.21 -0.59 -0.04 1.46 1.08 2k3dA3 LYS 85 HG3 0.04 0.01 -0.12 -0.04 1.46 1.35 2k3dA3 LYS 85 HD2 0.01 -0.07 -0.05 -0.04 1.69 1.55 2k3dA3 LYS 85 HD3 0.02 0.07 -0.03 -0.04 1.68 1.69 2k3dA3 LYS 85 HE2 0.00 -0.06 -0.06 -0.04 2.99 2.83 2k3dA3 LYS 85 HE3 0.01 0.06 -0.18 -0.04 2.99 2.85 2k3dA3 GLY 86 H 0.05 0.11 0.13 -0.55 8.43 8.17 2k3dA3 GLY 86 HA2 0.05 0.24 0.46 -0.51 4.01 4.25 2k3dA3 GLY 86 HA3 0.05 -0.01 0.35 -0.51 4.01 3.89 2k3dA3 TYR 87 H 0.17 0.27 0.12 -0.55 8.29 8.30 2k3dA3 TYR 87 HA 0.11 0.15 0.36 -0.75 4.56 4.43 2k3dA3 TYR 87 HB2 0.02 0.04 -0.00 -0.04 3.06 3.09 2k3dA3 TYR 87 HB3 0.01 -0.03 0.06 -0.04 2.98 2.98 2k3dA3 TYR 87 HD2 0.05 0.02 -0.08 -0.04 7.15 7.10 2k3dA3 TYR 87 HE2 0.03 0.03 -0.04 -0.04 6.85 6.82 2k3dA3 ASP 88 H 0.12 0.11 -0.11 -0.55 8.40 7.97 2k3dA3 ASP 88 HA -0.12 0.11 0.38 -0.75 4.63 4.24 2k3dA3 ASP 88 HB2 0.03 -0.03 0.04 -0.04 2.71 2.70 2k3dA3 ASP 88 HB3 -0.01 0.06 -0.04 -0.04 2.70 2.68 2k3dA3 GLU 89 H -0.00 0.00 -0.45 -0.55 8.60 7.61 2k3dA3 GLU 89 HA -0.03 0.07 0.36 -0.75 4.29 3.93 2k3dA3 GLU 89 HB2 0.00 -0.10 0.09 -0.04 2.09 2.05 2k3dA3 GLU 89 HB3 0.02 0.14 0.05 -0.04 1.99 2.16 2k3dA3 GLU 89 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.29 2k3dA3 GLU 89 HG3 -0.03 0.08 -0.16 -0.04 2.34 2.19 2k3dA3 ILE 90 H -0.02 0.45 -0.20 -0.55 8.25 7.92 2k3dA3 ILE 90 HA 0.00 0.07 0.41 -0.75 4.18 3.91 2k3dA3 ILE 90 HB -0.01 0.00 -0.03 -0.04 1.89 1.82 2k3dA3 ILE 90 HG12 -0.01 0.10 0.16 -0.04 1.49 1.70 2k3dA3 ILE 90 HG13 -0.20 0.07 -0.05 -0.04 1.21 0.99 2k3dA3 ILE 90 HG23 0.08 0.03 -0.07 -0.04 0.93 0.93 2k3dA3 ILE 90 HD13 0.23 -0.02 -0.09 -0.04 0.88 0.97 2k3dA3 LEU 91 H -0.21 0.33 -0.36 -0.55 8.37 7.58 2k3dA3 LEU 91 HA -0.14 0.02 0.37 -0.75 4.35 3.84 2k3dA3 LEU 91 HB2 -0.61 0.02 0.07 -0.04 1.64 1.08 2k3dA3 LEU 91 HB3 -0.21 0.04 0.14 -0.04 1.64 1.56 2k3dA3 LEU 91 HG -0.07 0.04 -0.25 -0.04 1.64 1.32 2k3dA3 LEU 91 HD13 -0.08 -0.01 0.01 -0.04 0.93 0.82 2k3dA3 LEU 91 HD23 -0.04 -0.03 -0.05 -0.04 0.89 0.73 2k3dA3 GLU 92 H -0.07 0.47 -0.21 -0.55 8.60 8.24 2k3dA3 GLU 92 HA -0.00 -0.01 0.40 -0.75 4.29 3.93 2k3dA3 GLU 92 HB2 -0.05 0.11 0.05 -0.04 2.09 2.16 2k3dA3 GLU 92 HB3 -0.06 -0.07 -0.12 -0.04 1.99 1.70 2k3dA3 GLU 92 HG2 -0.06 0.13 0.06 -0.04 2.34 2.43 2k3dA3 GLU 92 HG3 -0.08 -0.09 -0.04 -0.04 2.34 2.09 2k3dA3 HIS 93 H 0.02 0.31 -0.34 -0.55 8.41 7.86 2k3dA3 HIS 93 HA -0.05 -0.01 0.33 -0.75 4.63 4.15 2k3dA3 HIS 93 HB2 0.00 0.15 -0.09 -0.04 3.26 3.29 2k3dA3 HIS 93 HB3 0.06 0.10 -0.00 -0.04 3.20 3.32 2k3dA3 HIS 93 HD2 0.08 0.02 0.01 -0.04 6.97 7.04 2k3dA3 HIS 93 HE1 -0.14 -0.05 -0.03 -0.04 7.75 7.48 2k3dA3 HIS 94 H 0.28 0.26 0.39 -0.55 8.41 8.79 2k3dA3 HIS 94 HA -0.05 0.11 0.78 -0.75 4.63 4.72 2k3dA3 HIS 94 HB2 -0.11 -0.04 0.03 -0.04 3.26 3.10 2k3dA3 HIS 94 HB3 -0.10 -0.02 -0.01 -0.04 3.20 3.03 2k3dA3 HIS 94 HD2 -0.15 -0.02 0.01 -0.04 6.97 6.76 2k3dA3 HIS 94 HE1 -0.29 -0.01 -0.07 -0.04 7.75 7.33 2k3dA3 HIS 95 H -0.16 0.26 0.13 -0.55 8.41 8.10 2k3dA3 HIS 95 HA 0.14 0.10 0.66 -0.75 4.63 4.78 2k3dA3 HIS 95 HB2 0.09 -0.10 0.08 -0.04 3.26 3.29 2k3dA3 HIS 95 HB3 0.06 0.17 -0.15 -0.04 3.20 3.23 2k3dA3 HIS 95 HD2 0.04 -0.04 -0.15 -0.04 6.97 6.78 2k3dA3 HIS 95 HE1 -0.05 0.02 -0.06 -0.04 7.75 7.62 2k3dA3 HIS 96 H 0.22 0.14 0.12 -0.55 8.41 8.34 2k3dA3 HIS 96 HA -0.02 -0.05 0.40 -0.75 4.63 4.21 2k3dA3 HIS 96 HB2 0.07 -0.01 -0.01 -0.04 3.26 3.28 2k3dA3 HIS 96 HB3 -0.09 0.18 0.01 -0.04 3.20 3.25 2k3dA3 HIS 96 HD2 -0.05 0.00 0.02 -0.04 6.97 6.90 2k3dA3 HIS 96 HE1 -0.00 0.07 -0.06 -0.04 7.75 7.72 2k3dA3 HIS 97 H -0.41 0.08 -0.01 -0.55 8.41 7.53 2k3dA3 HIS 97 HA -0.05 0.21 0.46 -0.75 4.63 4.49 2k3dA3 HIS 97 HB2 -0.13 0.03 0.02 -0.04 3.26 3.15 2k3dA3 HIS 97 HB3 -0.06 0.04 -0.02 -0.04 3.20 3.12 2k3dA3 HIS 97 HD2 -0.42 0.04 -0.24 -0.04 6.97 6.31 2k3dA3 HIS 97 HE1 0.04 0.02 0.01 -0.04 7.75 7.78 2k3dA3 HIS 98 H -0.72 -0.05 -0.30 -0.55 8.41 6.80 2k3dA3 HIS 98 HA -0.17 0.08 0.14 -0.75 4.63 3.92 2k3dA3 HIS 98 HB2 -0.94 0.00 -0.01 -0.04 3.26 2.28 2k3dA3 HIS 98 HB3 -0.24 0.04 0.03 -0.04 3.20 2.99 2k3dA3 HIS 98 HD2 -0.10 0.03 0.00 -0.04 6.97 6.86 2k3dA3 HIS 98 HE1 -0.20 0.01 0.01 -0.04 7.75 7.53