============================================================================= 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 -13.228 11.625 -11.117 -99.200 -91.000 PHE 3 1.000 -9.375 4.602 -12.091 -99.200 -91.000 TYR 13 0.840 -5.232 2.205 5.693 -99.200 -91.000 HIS 16 0.900 -0.476 8.847 8.985 -99.200 -91.000 PHE 21 1.000 4.833 3.826 1.885 -99.200 -91.000 PHE 26 1.000 -0.126 2.824 -5.783 -99.200 -91.000 PHE 31 1.000 -14.130 -2.190 -15.938 -99.200 -91.000 TYR 41 0.840 5.362 -4.340 -6.262 -99.200 -91.000 PHE 50 1.000 -0.758 -1.794 -1.648 -99.200 -91.000 PHE 59 1.000 -4.827 -2.127 3.430 -99.200 -91.000 PHE 69 1.000 -2.645 -4.757 9.237 -99.200 -91.000 TYR 76 0.840 -6.789 10.958 2.786 -99.200 -91.000 HIS 82 0.900 -6.161 10.199 15.274 -99.200 -91.000 HIS 83 0.900 -13.883 12.026 14.756 -99.200 -91.000 HIS 84 0.900 -5.818 12.536 17.399 -99.200 -91.000 HIS 85 0.900 -11.936 7.026 19.304 -99.200 -91.000 HIS 86 0.900 -6.154 8.378 26.956 -99.200 -91.000 HIS 87 0.900 -1.717 10.843 20.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3dA9 ALA 12 HA 0.05 -0.03 0.20 -0.75 4.34 3.81 2k3dA9 ALA 12 HB3 -0.03 0.01 0.11 -0.04 1.41 1.45 2k3dA9 PHE 13 H -0.01 0.24 0.11 -0.55 8.34 8.13 2k3dA9 PHE 13 HA -0.10 0.10 0.43 -0.75 4.62 4.30 2k3dA9 PHE 13 HB2 -0.35 -0.01 0.11 -0.04 3.15 2.86 2k3dA9 PHE 13 HB3 -0.26 -0.01 0.03 -0.04 3.06 2.79 2k3dA9 PHE 13 HD2 -0.09 -0.02 0.06 -0.04 7.28 7.19 2k3dA9 PHE 13 HE2 -0.04 0.02 0.01 -0.04 7.38 7.33 2k3dA9 PHE 13 HZ -0.04 0.02 0.00 -0.04 7.32 7.27 2k3dA9 PHE 14 H 0.11 0.13 -0.22 -0.55 8.34 7.81 2k3dA9 PHE 14 HA 0.01 0.05 0.36 -0.75 4.62 4.29 2k3dA9 PHE 14 HB2 0.00 0.01 0.00 -0.04 3.15 3.13 2k3dA9 PHE 14 HB3 -0.03 0.06 -0.03 -0.04 3.06 3.02 2k3dA9 PHE 14 HD2 0.03 -0.01 -0.01 -0.04 7.28 7.25 2k3dA9 PHE 14 HE2 0.06 0.08 -0.03 -0.04 7.38 7.45 2k3dA9 PHE 14 HZ 0.09 0.01 -0.16 -0.04 7.32 7.22 2k3dA9 ASN 15 H 0.08 0.21 -0.48 -0.55 8.53 7.79 2k3dA9 ASN 15 HA -0.01 0.05 0.38 -0.75 4.76 4.42 2k3dA9 ASN 15 HB2 0.00 -0.03 0.09 -0.04 2.88 2.91 2k3dA9 ASN 15 HB3 -0.04 0.24 0.12 -0.04 2.79 3.08 2k3dA9 ASN 15 HD21 -0.00 -0.01 0.02 -0.04 7.03 7.00 2k3dA9 ASN 15 HD22 -0.00 0.02 -0.00 -0.04 7.74 7.71 2k3dA9 GLU 16 H -0.04 0.32 -0.23 -0.55 8.60 8.10 2k3dA9 GLU 16 HA -0.08 0.06 0.43 -0.75 4.29 3.95 2k3dA9 GLU 16 HB2 -0.03 0.14 0.16 -0.04 2.09 2.31 2k3dA9 GLU 16 HB3 -0.08 -0.04 0.02 -0.04 1.99 1.85 2k3dA9 GLU 16 HG2 -0.07 0.00 0.02 -0.04 2.34 2.25 2k3dA9 GLU 16 HG3 -0.09 0.07 0.05 -0.04 2.34 2.33 2k3dA9 GLN 17 H -0.04 0.42 -0.21 -0.55 8.47 8.09 2k3dA9 GLN 17 HA -0.08 -0.02 0.37 -0.75 4.36 3.88 2k3dA9 GLN 17 HB2 0.00 0.14 0.10 -0.04 2.15 2.35 2k3dA9 GLN 17 HB3 -0.01 -0.02 -0.05 -0.04 2.02 1.90 2k3dA9 GLN 17 HG2 -0.07 0.24 0.04 -0.04 2.40 2.57 2k3dA9 GLN 17 HG3 -0.09 -0.04 -0.08 -0.04 2.39 2.14 2k3dA9 GLN 17 HE21 -0.05 0.06 -0.07 -0.04 6.97 6.88 2k3dA9 GLN 17 HE22 -0.06 -0.05 -0.08 -0.04 7.69 7.46 2k3dA9 LYS 18 H -0.09 0.50 -0.27 -0.55 8.42 8.01 2k3dA9 LYS 18 HA -0.29 0.00 0.38 -0.75 4.32 3.65 2k3dA9 LYS 18 HB2 -0.16 0.17 0.16 -0.04 1.87 2.00 2k3dA9 LYS 18 HB3 -0.40 -0.03 -0.01 -0.04 1.79 1.30 2k3dA9 LYS 18 HG2 -1.07 -0.05 0.01 -0.04 1.46 0.31 2k3dA9 LYS 18 HG3 -0.25 0.08 0.05 -0.04 1.46 1.30 2k3dA9 LYS 18 HD2 -0.21 -0.01 -0.05 -0.04 1.69 1.37 2k3dA9 LYS 18 HD3 -0.11 -0.02 -0.10 -0.04 1.68 1.40 2k3dA9 LYS 18 HE2 -0.10 0.03 -0.01 -0.04 2.99 2.86 2k3dA9 LYS 18 HE3 -0.48 -0.04 -0.01 -0.04 2.99 2.42 2k3dA9 GLU 19 H -0.07 0.43 -0.24 -0.55 8.60 8.17 2k3dA9 GLU 19 HA 0.03 0.03 0.41 -0.75 4.29 4.01 2k3dA9 GLU 19 HB2 -0.03 0.05 0.12 -0.04 2.09 2.19 2k3dA9 GLU 19 HB3 -0.10 0.09 0.14 -0.04 1.99 2.09 2k3dA9 GLU 19 HG2 -0.01 -0.02 -0.17 -0.04 2.34 2.10 2k3dA9 GLU 19 HG3 0.02 -0.01 0.04 -0.04 2.34 2.34 2k3dA9 LYS 20 H -0.14 0.53 -0.16 -0.55 8.42 8.10 2k3dA9 LYS 20 HA -0.43 0.04 0.40 -0.75 4.32 3.57 2k3dA9 LYS 20 HB2 -0.14 0.09 0.16 -0.04 1.87 1.93 2k3dA9 LYS 20 HB3 -0.26 -0.11 0.02 -0.04 1.79 1.40 2k3dA9 LYS 20 HG2 -0.40 0.16 0.09 -0.04 1.46 1.27 2k3dA9 LYS 20 HG3 -0.29 -0.08 -0.04 -0.04 1.46 1.01 2k3dA9 LYS 20 HD2 -0.91 -0.11 -0.01 -0.04 1.69 0.61 2k3dA9 LYS 20 HD3 -2.61 0.03 -0.02 -0.04 1.68 -0.95 2k3dA9 LYS 20 HE2 -0.43 0.01 -0.04 -0.04 2.99 2.48 2k3dA9 LYS 20 HE3 -0.40 0.04 -0.03 -0.04 2.99 2.56 2k3dA9 VAL 21 H 0.02 0.57 -0.17 -0.55 8.24 8.11 2k3dA9 VAL 21 HA 0.14 0.01 0.43 -0.75 4.13 3.96 2k3dA9 VAL 21 HB 0.19 0.10 0.11 -0.04 2.12 2.48 2k3dA9 VAL 21 HG13 0.39 -0.01 -0.15 -0.04 0.97 1.15 2k3dA9 VAL 21 HG23 0.12 -0.01 0.03 -0.04 0.95 1.05 2k3dA9 THR 22 H 0.14 0.57 -0.22 -0.55 8.28 8.22 2k3dA9 THR 22 HA 0.12 -0.03 0.32 -0.75 4.39 4.05 2k3dA9 THR 22 HB 0.09 0.12 0.16 -0.04 4.32 4.64 2k3dA9 THR 22 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 2k3dA9 LEU 23 H 0.11 0.47 -0.26 -0.55 8.37 8.15 2k3dA9 LEU 23 HA 0.02 0.04 0.39 -0.75 4.35 4.04 2k3dA9 LEU 23 HB2 0.20 0.03 0.10 -0.04 1.64 1.94 2k3dA9 LEU 23 HB3 0.29 0.06 0.09 -0.04 1.64 2.05 2k3dA9 LEU 23 HG -0.04 -0.02 -0.16 -0.04 1.64 1.39 2k3dA9 LEU 23 HD13 0.13 -0.00 0.00 -0.04 0.93 1.02 2k3dA9 LEU 23 HD23 -0.21 -0.00 -0.06 -0.04 0.89 0.58 2k3dA9 TYR 24 H 0.21 0.39 -0.23 -0.55 8.29 8.10 2k3dA9 TYR 24 HA -0.06 0.02 0.35 -0.75 4.56 4.12 2k3dA9 TYR 24 HB2 -0.01 -0.04 0.10 -0.04 3.06 3.07 2k3dA9 TYR 24 HB3 -0.08 0.09 0.18 -0.04 2.98 3.14 2k3dA9 TYR 24 HD2 -0.33 -0.02 -0.12 -0.04 7.15 6.65 2k3dA9 TYR 24 HE2 -1.16 -0.03 0.01 -0.04 6.85 5.63 2k3dA9 LEU 25 H 0.02 0.65 -0.20 -0.55 8.37 8.30 2k3dA9 LEU 25 HA -0.22 0.01 0.32 -0.75 4.35 3.70 2k3dA9 LEU 25 HB2 -0.09 0.13 0.10 -0.04 1.64 1.74 2k3dA9 LEU 25 HB3 0.13 -0.07 -0.07 -0.04 1.64 1.58 2k3dA9 LEU 25 HG 0.03 0.15 -0.01 -0.04 1.64 1.76 2k3dA9 LEU 25 HD13 -0.27 -0.04 -0.19 -0.04 0.93 0.39 2k3dA9 LEU 25 HD23 -0.24 -0.02 -0.10 -0.04 0.89 0.50 2k3dA9 LYS 26 H -0.30 0.48 -0.21 -0.55 8.42 7.84 2k3dA9 LYS 26 HA -0.26 0.05 0.42 -0.75 4.32 3.78 2k3dA9 LYS 26 HB2 -0.19 0.08 0.16 -0.04 1.87 1.87 2k3dA9 LYS 26 HB3 -0.28 -0.01 -0.01 -0.04 1.79 1.44 2k3dA9 LYS 26 HG2 -1.29 -0.04 -0.04 -0.04 1.46 0.05 2k3dA9 LYS 26 HG3 -1.17 0.14 0.04 -0.04 1.46 0.43 2k3dA9 LYS 26 HD2 -0.24 -0.03 -0.09 -0.04 1.69 1.30 2k3dA9 LYS 26 HD3 -0.23 0.00 -0.05 -0.04 1.68 1.36 2k3dA9 LYS 26 HE2 -0.26 0.01 -0.11 -0.04 2.99 2.59 2k3dA9 LYS 26 HE3 -0.45 -0.04 -0.12 -0.04 2.99 2.34 2k3dA9 HIS 27 H 0.00 0.51 -0.17 -0.55 8.41 8.21 2k3dA9 HIS 27 HA -0.08 0.05 0.45 -0.75 4.63 4.30 2k3dA9 HIS 27 HB2 -0.16 0.08 0.11 -0.04 3.26 3.24 2k3dA9 HIS 27 HB3 -0.09 -0.05 -0.03 -0.04 3.20 2.99 2k3dA9 HIS 27 HD2 -0.09 0.15 0.04 -0.04 6.97 7.02 2k3dA9 HIS 27 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.64 2k3dA9 ASN 28 H -0.26 0.54 -0.20 -0.55 8.53 8.06 2k3dA9 ASN 28 HA -0.09 0.05 0.60 -0.75 4.76 4.56 2k3dA9 ASN 28 HB2 -0.69 0.12 0.07 -0.04 2.88 2.33 2k3dA9 ASN 28 HB3 -0.20 -0.11 0.07 -0.04 2.79 2.51 2k3dA9 ASN 28 HD21 -1.27 0.53 0.16 -0.04 7.03 6.41 2k3dA9 ASN 28 HD22 -0.88 -0.08 -0.02 -0.04 7.74 6.72 2k3dA9 ILE 29 H -0.06 0.28 -0.63 -0.55 8.25 7.29 2k3dA9 ILE 29 HA 0.07 0.13 0.81 -0.75 4.18 4.44 2k3dA9 ILE 29 HB 0.15 0.06 0.13 -0.04 1.89 2.19 2k3dA9 ILE 29 HG12 0.14 0.07 -0.19 -0.04 1.49 1.47 2k3dA9 ILE 29 HG13 -0.03 -0.01 -0.39 -0.04 1.21 0.75 2k3dA9 ILE 29 HG23 0.10 -0.09 -0.13 -0.04 0.93 0.78 2k3dA9 ILE 29 HD13 0.09 -0.05 -0.07 -0.04 0.88 0.80 2k3dA9 PRO 30 HA -0.00 0.19 0.47 -0.51 4.44 4.59 2k3dA9 PRO 30 HB2 0.01 -0.00 0.02 -0.04 2.28 2.26 2k3dA9 PRO 30 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 2k3dA9 PRO 30 HG2 0.02 0.01 0.02 -0.04 2.03 2.03 2k3dA9 PRO 30 HG3 0.01 0.06 0.04 -0.04 2.03 2.09 2k3dA9 PRO 30 HD2 0.05 0.09 0.15 -0.04 3.68 3.92 2k3dA9 PRO 30 HD3 0.02 0.21 -0.04 -0.04 3.65 3.80 2k3dA9 ASP 31 H 0.06 0.09 -0.37 -0.55 8.40 7.63 2k3dA9 ASP 31 HA 0.03 0.18 0.63 -0.75 4.63 4.73 2k3dA9 ASP 31 HB2 0.03 0.02 0.00 -0.04 2.71 2.72 2k3dA9 ASP 31 HB3 0.04 -0.03 -0.04 -0.04 2.70 2.63 2k3dA9 PHE 32 H 0.16 0.34 -0.57 -0.55 8.34 7.72 2k3dA9 PHE 32 HA -0.01 -0.14 0.32 -0.75 4.62 4.04 2k3dA9 PHE 32 HB2 -0.04 0.20 0.04 -0.04 3.15 3.31 2k3dA9 PHE 32 HB3 -0.03 0.06 0.06 -0.04 3.06 3.11 2k3dA9 PHE 32 HD2 -0.04 0.06 -0.40 -0.04 7.28 6.86 2k3dA9 PHE 32 HE2 -0.04 0.01 -0.22 -0.04 7.38 7.09 2k3dA9 PHE 32 HZ 0.00 -0.07 -0.20 -0.04 7.32 7.01 2k3dA9 ASN 33 H -0.73 -0.09 0.22 -0.55 8.53 7.39 2k3dA9 ASN 33 HA 0.01 0.23 0.83 -0.75 4.76 5.07 2k3dA9 ASN 33 HB2 -0.07 0.18 -0.07 -0.04 2.88 2.88 2k3dA9 ASN 33 HB3 -0.15 -0.18 0.16 -0.04 2.79 2.58 2k3dA9 ASN 33 HD21 -0.04 -0.04 -0.03 -0.04 7.03 6.88 2k3dA9 ASN 33 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 2k3dA9 THR 34 H -0.54 0.00 0.32 -0.55 8.28 7.52 2k3dA9 THR 34 HA -0.13 0.23 0.74 -0.75 4.39 4.48 2k3dA9 THR 34 HB -0.07 0.17 -0.08 -0.04 4.32 4.30 2k3dA9 THR 34 HG23 -0.10 -0.07 0.00 -0.04 1.22 1.02 2k3dA9 VAL 35 H -0.06 0.28 0.19 -0.55 8.24 8.10 2k3dA9 VAL 35 HA -0.21 0.22 1.00 -0.75 4.13 4.40 2k3dA9 VAL 35 HB 0.18 0.04 -0.13 -0.04 2.12 2.17 2k3dA9 VAL 35 HG13 0.21 -0.01 0.01 -0.04 0.97 1.15 2k3dA9 VAL 35 HG23 -0.55 -0.00 -0.20 -0.04 0.95 0.15 2k3dA9 THR 36 H -0.49 0.67 0.31 -0.55 8.28 8.22 2k3dA9 THR 36 HA -0.32 0.15 0.93 -0.75 4.39 4.40 2k3dA9 THR 36 HB -1.33 -0.04 0.10 -0.04 4.32 3.02 2k3dA9 THR 36 HG23 -0.16 0.01 -0.15 -0.04 1.22 0.87 2k3dA9 PHE 37 H -0.11 0.20 0.13 -0.55 8.34 8.01 2k3dA9 PHE 37 HA -0.12 0.12 0.89 -0.75 4.62 4.75 2k3dA9 PHE 37 HB2 -0.01 0.00 0.15 -0.04 3.15 3.25 2k3dA9 PHE 37 HB3 -0.02 0.11 0.06 -0.04 3.06 3.17 2k3dA9 PHE 37 HD2 0.05 0.03 -0.09 -0.04 7.28 7.23 2k3dA9 PHE 37 HE2 0.27 0.02 -0.13 -0.04 7.38 7.50 2k3dA9 PHE 37 HZ 0.19 0.05 -0.09 -0.04 7.32 7.42 2k3dA9 THR 38 H -0.03 0.38 0.45 -0.55 8.28 8.53 2k3dA9 THR 38 HA 0.02 0.17 0.82 -0.75 4.39 4.65 2k3dA9 THR 38 HB 0.03 -0.01 0.06 -0.04 4.32 4.36 2k3dA9 THR 38 HG23 0.06 0.02 -0.12 -0.04 1.22 1.14 2k3dA9 ASN 39 H 0.01 0.28 0.31 -0.55 8.53 8.58 2k3dA9 ASN 39 HA -0.04 0.19 0.90 -0.75 4.76 5.05 2k3dA9 ASN 39 HB2 -0.03 -0.20 0.26 -0.04 2.88 2.86 2k3dA9 ASN 39 HB3 -0.05 0.02 0.05 -0.04 2.79 2.76 2k3dA9 ASN 39 HD21 -0.05 -0.04 -0.03 -0.04 7.03 6.86 2k3dA9 ASN 39 HD22 -0.04 0.04 -0.06 -0.04 7.74 7.63 2k3dA9 GLU 40 H -0.10 0.16 0.02 -0.55 8.60 8.13 2k3dA9 GLU 40 HA -0.14 0.09 0.57 -0.75 4.29 4.05 2k3dA9 GLU 40 HB2 -0.11 0.14 -0.18 -0.04 2.09 1.90 2k3dA9 GLU 40 HB3 -0.18 0.01 0.05 -0.04 1.99 1.82 2k3dA9 GLU 40 HG2 -0.76 -0.02 -0.04 -0.04 2.34 1.48 2k3dA9 GLU 40 HG3 -0.35 -0.02 0.03 -0.04 2.34 1.96 2k3dA9 GLU 41 H -0.11 0.28 0.17 -0.55 8.60 8.40 2k3dA9 GLU 41 HA -0.21 0.15 0.64 -0.75 4.29 4.11 2k3dA9 GLU 41 HB2 -0.27 -0.07 0.23 -0.04 2.09 1.94 2k3dA9 GLU 41 HB3 -0.17 0.08 -0.10 -0.04 1.99 1.76 2k3dA9 GLU 41 HG2 -0.15 -0.14 -0.08 -0.04 2.34 1.94 2k3dA9 GLU 41 HG3 -0.27 0.11 -0.29 -0.04 2.34 1.85 2k3dA9 PHE 42 H -0.24 0.17 0.19 -0.55 8.34 7.91 2k3dA9 PHE 42 HA 0.13 0.08 1.07 -0.75 4.62 5.15 2k3dA9 PHE 42 HB2 0.05 0.17 0.11 -0.04 3.15 3.44 2k3dA9 PHE 42 HB3 0.11 -0.07 0.08 -0.04 3.06 3.14 2k3dA9 PHE 42 HD2 0.03 0.04 -0.07 -0.04 7.28 7.23 2k3dA9 PHE 42 HE2 0.01 0.00 0.02 -0.04 7.38 7.37 2k3dA9 PHE 42 HZ 0.01 0.01 0.03 -0.04 7.32 7.32 2k3dA9 ASN 43 H 0.13 0.31 0.26 -0.55 8.53 8.69 2k3dA9 ASN 43 HA -0.06 0.21 0.72 -0.75 4.76 4.87 2k3dA9 ASN 43 HB2 0.04 -0.09 -0.20 -0.04 2.88 2.58 2k3dA9 ASN 43 HB3 0.02 -0.13 -0.15 -0.04 2.79 2.49 2k3dA9 ASN 43 HD21 -0.06 -0.06 -0.31 -0.04 7.03 6.56 2k3dA9 ASN 43 HD22 -0.06 0.02 -0.13 -0.04 7.74 7.52 2k3dA9 PRO 44 HA 0.09 0.12 0.35 -0.51 4.44 4.49 2k3dA9 PRO 44 HB2 0.02 0.00 0.01 -0.04 2.28 2.28 2k3dA9 PRO 44 HB3 0.04 0.07 0.08 -0.04 2.02 2.16 2k3dA9 PRO 44 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 2k3dA9 PRO 44 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 2k3dA9 PRO 44 HD2 0.00 0.06 0.15 -0.04 3.68 3.85 2k3dA9 PRO 44 HD3 -0.02 0.20 0.20 -0.04 3.65 3.99 2k3dA9 ILE 45 H 0.03 0.06 -0.33 -0.55 8.25 7.47 2k3dA9 ILE 45 HA 0.02 0.16 0.50 -0.75 4.18 4.11 2k3dA9 ILE 45 HB 0.02 -0.06 -0.09 -0.04 1.89 1.73 2k3dA9 ILE 45 HG12 0.01 0.06 -0.04 -0.04 1.49 1.48 2k3dA9 ILE 45 HG13 0.02 -0.07 -0.08 -0.04 1.21 1.04 2k3dA9 ILE 45 HG23 0.01 -0.00 0.01 -0.04 0.93 0.91 2k3dA9 ILE 45 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 2k3dA9 GLY 46 H 0.07 0.42 -0.76 -0.55 8.43 7.62 2k3dA9 GLY 46 HA2 0.06 0.06 0.27 -0.51 4.01 3.89 2k3dA9 GLY 46 HA3 0.03 0.08 0.82 -0.51 4.01 4.43 2k3dA9 ILE 47 H 0.04 0.21 0.12 -0.55 8.25 8.07 2k3dA9 ILE 47 HA 0.16 0.09 1.13 -0.75 4.18 4.81 2k3dA9 ILE 47 HB 0.15 0.07 0.04 -0.04 1.89 2.11 2k3dA9 ILE 47 HG12 -0.02 0.00 0.12 -0.04 1.49 1.55 2k3dA9 ILE 47 HG13 0.00 -0.14 0.20 -0.04 1.21 1.23 2k3dA9 ILE 47 HG23 0.07 0.02 -0.12 -0.04 0.93 0.86 2k3dA9 ILE 47 HD13 -0.17 0.01 -0.02 -0.04 0.88 0.66 2k3dA9 SER 48 H 0.11 0.34 0.24 -0.55 8.46 8.60 2k3dA9 SER 48 HA 0.06 0.27 1.01 -0.75 4.49 5.08 2k3dA9 SER 48 HB2 0.01 -0.04 -0.06 -0.04 3.95 3.82 2k3dA9 SER 48 HB3 0.02 0.06 -0.07 -0.04 3.93 3.90 2k3dA9 ILE 49 H 0.07 0.71 0.37 -0.55 8.25 8.85 2k3dA9 ILE 49 HA 0.04 0.15 0.90 -0.75 4.18 4.51 2k3dA9 ILE 49 HB 0.12 -0.01 0.11 -0.04 1.89 2.07 2k3dA9 ILE 49 HG12 0.07 0.08 -0.02 -0.04 1.49 1.59 2k3dA9 ILE 49 HG13 0.12 -0.12 -0.46 -0.04 1.21 0.72 2k3dA9 ILE 49 HG23 0.07 0.04 -0.06 -0.04 0.93 0.94 2k3dA9 ILE 49 HD13 0.01 -0.00 -0.12 -0.04 0.88 0.73 2k3dA9 ASP 50 H -0.00 0.20 0.25 -0.55 8.40 8.30 2k3dA9 ASP 50 HA -0.26 0.37 1.16 -0.75 4.63 5.14 2k3dA9 ASP 50 HB2 -0.08 -0.05 -0.08 -0.04 2.71 2.46 2k3dA9 ASP 50 HB3 -0.08 -0.07 0.08 -0.04 2.70 2.59 2k3dA9 GLY 51 H -0.78 0.59 0.44 -0.55 8.43 8.14 2k3dA9 GLY 51 HA2 -0.25 -0.03 0.59 -0.51 4.01 3.81 2k3dA9 GLY 51 HA3 -0.46 0.15 0.59 -0.51 4.01 3.77 2k3dA9 TYR 52 H -0.68 0.47 0.39 -0.55 8.29 7.92 2k3dA9 TYR 52 HA 0.24 0.24 0.98 -0.75 4.56 5.27 2k3dA9 TYR 52 HB2 0.03 0.30 0.04 -0.04 3.06 3.40 2k3dA9 TYR 52 HB3 -0.02 -0.02 -0.16 -0.04 2.98 2.74 2k3dA9 TYR 52 HD2 -0.05 -0.03 -0.35 -0.04 7.15 6.68 2k3dA9 TYR 52 HE2 -0.04 -0.02 -0.14 -0.04 6.85 6.61 2k3dA9 ILE 53 H 0.27 0.52 0.32 -0.55 8.25 8.81 2k3dA9 ILE 53 HA -0.06 0.19 1.08 -0.75 4.18 4.63 2k3dA9 ILE 53 HB -0.31 -0.03 0.23 -0.04 1.89 1.74 2k3dA9 ILE 53 HG12 0.11 0.04 0.07 -0.04 1.49 1.67 2k3dA9 ILE 53 HG13 0.01 -0.01 -0.13 -0.04 1.21 1.04 2k3dA9 ILE 53 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.70 2k3dA9 ILE 53 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.77 2k3dA9 ASN 54 H -0.19 0.44 0.33 -0.55 8.53 8.57 2k3dA9 ASN 54 HA -0.08 0.02 0.36 -0.75 4.76 4.31 2k3dA9 ASN 54 HB2 -0.01 0.15 -0.09 -0.04 2.88 2.89 2k3dA9 ASN 54 HB3 -0.03 0.03 0.22 -0.04 2.79 2.97 2k3dA9 ASN 54 HD21 -0.04 -0.02 -0.18 -0.04 7.03 6.75 2k3dA9 ASN 54 HD22 -0.08 0.20 -0.10 -0.04 7.74 7.73 2k3dA9 ASN 55 H 0.07 0.05 -0.40 -0.55 8.53 7.70 2k3dA9 ASN 55 HA 0.22 -0.01 0.11 -0.75 4.76 4.32 2k3dA9 ASN 55 HB2 0.01 0.16 -0.26 -0.04 2.88 2.75 2k3dA9 ASN 55 HB3 0.02 -0.02 0.16 -0.04 2.79 2.91 2k3dA9 ASN 55 HD21 0.02 0.01 -0.07 -0.04 7.03 6.95 2k3dA9 ASN 55 HD22 0.01 0.04 -0.07 -0.04 7.74 7.67 2k3dA9 ASP 56 H 0.10 0.37 -0.70 -0.55 8.40 7.61 2k3dA9 ASP 56 HA -0.09 0.13 0.90 -0.75 4.63 4.81 2k3dA9 ASP 56 HB2 0.02 0.18 0.17 -0.04 2.71 3.04 2k3dA9 ASP 56 HB3 -0.02 -0.22 0.04 -0.04 2.70 2.47 2k3dA9 LYS 57 H -0.22 0.26 0.06 -0.55 8.42 7.96 2k3dA9 LYS 57 HA -0.51 0.08 0.23 -0.75 4.32 3.36 2k3dA9 LYS 57 HB2 -0.15 -0.02 0.06 -0.04 1.87 1.71 2k3dA9 LYS 57 HB3 -0.17 0.03 -0.02 -0.04 1.79 1.58 2k3dA9 LYS 57 HG2 -0.48 0.01 -0.04 -0.04 1.46 0.91 2k3dA9 LYS 57 HG3 -0.35 0.02 -0.00 -0.04 1.46 1.09 2k3dA9 LYS 57 HD2 -0.15 0.03 -0.01 -0.04 1.69 1.52 2k3dA9 LYS 57 HD3 -0.12 -0.00 0.00 -0.04 1.68 1.51 2k3dA9 LYS 57 HE2 -0.10 -0.01 -0.03 -0.04 2.99 2.81 2k3dA9 LYS 57 HE3 -0.13 -0.00 -0.03 -0.04 2.99 2.78 2k3dA9 ASN 58 H -0.07 0.04 -0.31 -0.55 8.53 7.64 2k3dA9 ASN 58 HA -0.02 0.06 0.39 -0.75 4.76 4.44 2k3dA9 ASN 58 HB2 -0.01 0.01 0.02 -0.04 2.88 2.86 2k3dA9 ASN 58 HB3 0.00 -0.03 -0.00 -0.04 2.79 2.72 2k3dA9 ASN 58 HD21 -0.02 0.03 0.01 -0.04 7.03 7.01 2k3dA9 ASN 58 HD22 -0.01 0.04 0.01 -0.04 7.74 7.74 2k3dA9 LEU 59 H 0.02 0.16 -0.38 -0.55 8.37 7.62 2k3dA9 LEU 59 HA 0.09 -0.04 0.58 -0.75 4.35 4.23 2k3dA9 LEU 59 HB2 0.10 0.15 0.31 -0.04 1.64 2.16 2k3dA9 LEU 59 HB3 0.11 -0.01 0.12 -0.04 1.64 1.82 2k3dA9 LEU 59 HG 0.03 -0.12 -0.01 -0.04 1.64 1.50 2k3dA9 LEU 59 HD13 0.03 0.04 -0.02 -0.04 0.93 0.95 2k3dA9 LEU 59 HD23 0.06 -0.01 -0.25 -0.04 0.89 0.65 2k3dA9 SER 60 H 0.08 0.29 0.22 -0.55 8.46 8.50 2k3dA9 SER 60 HA 0.16 0.29 1.06 -0.75 4.49 5.25 2k3dA9 SER 60 HB2 0.04 0.10 0.03 -0.04 3.95 4.07 2k3dA9 SER 60 HB3 0.02 -0.08 0.13 -0.04 3.93 3.95 2k3dA9 PHE 61 H -0.32 0.64 0.46 -0.55 8.34 8.57 2k3dA9 PHE 61 HA -0.14 0.13 0.80 -0.75 4.62 4.65 2k3dA9 PHE 61 HB2 -0.12 0.12 0.13 -0.04 3.15 3.24 2k3dA9 PHE 61 HB3 0.06 0.00 -0.16 -0.04 3.06 2.92 2k3dA9 PHE 61 HD2 0.17 0.03 -0.29 -0.04 7.28 7.15 2k3dA9 PHE 61 HE2 0.14 -0.02 -0.34 -0.04 7.38 7.12 2k3dA9 PHE 61 HZ -0.12 -0.02 -0.24 -0.04 7.32 6.90 2k3dA9 THR 62 H -0.16 0.61 0.34 -0.55 8.28 8.51 2k3dA9 THR 62 HA -0.07 0.28 1.10 -0.75 4.39 4.94 2k3dA9 THR 62 HB -0.09 -0.05 0.03 -0.04 4.32 4.17 2k3dA9 THR 62 HG23 -0.02 0.00 -0.17 -0.04 1.22 0.98 2k3dA9 ALA 63 H 0.11 0.66 0.39 -0.55 8.40 9.01 2k3dA9 ALA 63 HA 0.18 0.36 1.13 -0.75 4.34 5.26 2k3dA9 ALA 63 HB3 0.30 -0.01 0.06 -0.04 1.41 1.71 2k3dA9 GLY 64 H 0.07 0.81 0.36 -0.55 8.43 9.13 2k3dA9 GLY 64 HA2 0.04 0.18 1.08 -0.51 4.01 4.81 2k3dA9 GLY 64 HA3 0.03 -0.01 0.34 -0.51 4.01 3.86 2k3dA9 LYS 65 H 0.02 0.46 0.27 -0.55 8.42 8.62 2k3dA9 LYS 65 HA -0.02 0.05 0.35 -0.75 4.32 3.94 2k3dA9 LYS 65 HB2 -0.00 0.07 -0.17 -0.04 1.87 1.72 2k3dA9 LYS 65 HB3 -0.02 -0.12 0.22 -0.04 1.79 1.83 2k3dA9 LYS 65 HG2 0.00 -0.00 0.08 -0.04 1.46 1.50 2k3dA9 LYS 65 HG3 -0.01 0.09 -0.00 -0.04 1.46 1.50 2k3dA9 LYS 65 HD2 -0.04 0.02 0.09 -0.04 1.69 1.72 2k3dA9 LYS 65 HD3 -0.04 -0.02 0.13 -0.04 1.68 1.71 2k3dA9 LYS 65 HE2 -0.04 0.02 0.09 -0.04 2.99 3.01 2k3dA9 LYS 65 HE3 -0.00 -0.22 0.15 -0.04 2.99 2.88 2k3dA9 ASP 66 H -0.02 0.15 0.15 -0.55 8.40 8.13 2k3dA9 ASP 66 HA -0.04 0.06 0.41 -0.75 4.63 4.32 2k3dA9 ASP 66 HB2 -0.01 0.02 0.24 -0.04 2.71 2.92 2k3dA9 ASP 66 HB3 -0.00 -0.04 0.16 -0.04 2.70 2.78 2k3dA9 VAL 67 H -0.01 0.50 0.44 -0.55 8.24 8.62 2k3dA9 VAL 67 HA -0.05 0.05 0.27 -0.75 4.13 3.65 2k3dA9 VAL 67 HB -0.11 -0.13 0.05 -0.04 2.12 1.89 2k3dA9 VAL 67 HG13 -0.62 0.04 0.05 -0.04 0.97 0.39 2k3dA9 VAL 67 HG23 0.01 0.01 -0.15 -0.04 0.95 0.77 2k3dA9 LYS 68 H -0.01 0.10 -1.11 -0.55 8.42 6.85 2k3dA9 LYS 68 HA -0.01 0.03 0.39 -0.75 4.32 3.97 2k3dA9 LYS 68 HB2 -0.00 -0.07 -0.02 -0.04 1.87 1.74 2k3dA9 LYS 68 HB3 0.00 -0.02 -0.09 -0.04 1.79 1.65 2k3dA9 LYS 68 HG2 0.00 -0.03 -0.06 -0.04 1.46 1.32 2k3dA9 LYS 68 HG3 0.01 0.02 -0.22 -0.04 1.46 1.23 2k3dA9 LYS 68 HD2 0.00 0.03 0.08 -0.04 1.69 1.76 2k3dA9 LYS 68 HD3 0.00 -0.03 0.03 -0.04 1.68 1.63 2k3dA9 LYS 68 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 2k3dA9 LYS 68 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2k3dA9 ILE 69 H 0.02 0.30 -0.07 -0.55 8.25 7.95 2k3dA9 ILE 69 HA 0.04 0.21 0.87 -0.75 4.18 4.55 2k3dA9 ILE 69 HB 0.03 -0.13 0.08 -0.04 1.89 1.82 2k3dA9 ILE 69 HG12 0.02 0.09 -0.10 -0.04 1.49 1.47 2k3dA9 ILE 69 HG13 0.02 -0.09 -0.41 -0.04 1.21 0.68 2k3dA9 ILE 69 HG23 0.01 0.00 -0.17 -0.04 0.93 0.74 2k3dA9 ILE 69 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.76 2k3dA9 PHE 70 H 0.12 0.25 0.11 -0.55 8.34 8.27 2k3dA9 PHE 70 HA 0.01 0.26 1.07 -0.75 4.62 5.21 2k3dA9 PHE 70 HB2 -0.20 0.00 -0.12 -0.04 3.15 2.79 2k3dA9 PHE 70 HB3 -0.06 -0.00 0.07 -0.04 3.06 3.03 2k3dA9 PHE 70 HD2 0.02 -0.04 -0.08 -0.04 7.28 7.14 2k3dA9 PHE 70 HE2 -0.12 -0.02 -0.14 -0.04 7.38 7.05 2k3dA9 PHE 70 HZ -0.04 -0.03 -0.10 -0.04 7.32 7.11 2k3dA9 SER 71 H -0.61 0.64 0.38 -0.55 8.46 8.32 2k3dA9 SER 71 HA -0.26 0.19 0.90 -0.75 4.49 4.57 2k3dA9 SER 71 HB2 -0.17 -0.06 0.05 -0.04 3.95 3.72 2k3dA9 SER 71 HB3 -0.13 0.02 0.03 -0.04 3.93 3.81 2k3dA9 SER 72 H -0.18 0.25 0.21 -0.55 8.46 8.19 2k3dA9 SER 72 HA -0.11 0.17 0.95 -0.75 4.49 4.74 2k3dA9 SER 72 HB2 -0.01 -0.03 -0.06 -0.04 3.95 3.81 2k3dA9 SER 72 HB3 -0.21 0.05 -0.13 -0.04 3.93 3.60 2k3dA9 SER 73 H 0.03 0.43 0.30 -0.55 8.46 8.68 2k3dA9 SER 73 HA 0.01 0.12 0.56 -0.75 4.49 4.43 2k3dA9 SER 73 HB2 0.03 -0.11 0.28 -0.04 3.95 4.11 2k3dA9 SER 73 HB3 0.02 0.09 0.25 -0.04 3.93 4.25 2k3dA9 GLU 74 H 0.03 0.18 0.23 -0.55 8.60 8.50 2k3dA9 GLU 74 HA 0.06 0.16 0.45 -0.75 4.29 4.20 2k3dA9 GLU 74 HB2 0.03 0.05 0.18 -0.04 2.09 2.31 2k3dA9 GLU 74 HB3 0.03 -0.04 0.16 -0.04 1.99 2.10 2k3dA9 GLU 74 HG2 0.04 0.01 -0.15 -0.04 2.34 2.20 2k3dA9 GLU 74 HG3 0.04 0.04 0.08 -0.04 2.34 2.46 2k3dA9 GLU 75 H 0.04 0.09 -0.06 -0.55 8.60 8.12 2k3dA9 GLU 75 HA 0.05 0.13 0.42 -0.75 4.29 4.13 2k3dA9 GLU 75 HB2 0.04 0.02 -0.03 -0.04 2.09 2.08 2k3dA9 GLU 75 HB3 0.04 0.05 -0.04 -0.04 1.99 1.99 2k3dA9 GLU 75 HG2 0.02 -0.08 0.07 -0.04 2.34 2.31 2k3dA9 GLU 75 HG3 0.02 0.01 0.01 -0.04 2.34 2.33 2k3dA9 LEU 76 H 0.08 0.01 -0.36 -0.55 8.37 7.55 2k3dA9 LEU 76 HA 0.12 0.13 0.58 -0.75 4.35 4.42 2k3dA9 LEU 76 HB2 0.11 -0.09 0.09 -0.04 1.64 1.71 2k3dA9 LEU 76 HB3 0.10 -0.02 0.12 -0.04 1.64 1.79 2k3dA9 LEU 76 HG 0.14 0.05 -0.04 -0.04 1.64 1.75 2k3dA9 LEU 76 HD13 0.12 -0.01 0.02 -0.04 0.93 1.02 2k3dA9 LEU 76 HD23 0.18 -0.00 -0.11 -0.04 0.89 0.92 2k3dA9 ASP 77 H 0.13 0.28 -0.32 -0.55 8.40 7.94 2k3dA9 ASP 77 HA 0.47 0.03 0.41 -0.75 4.63 4.78 2k3dA9 ASP 77 HB2 0.14 0.06 -0.04 -0.04 2.71 2.83 2k3dA9 ASP 77 HB3 0.13 0.03 0.20 -0.04 2.70 3.02 2k3dA9 LYS 78 H 0.12 0.34 -0.15 -0.55 8.42 8.17 2k3dA9 LYS 78 HA 0.03 0.08 0.40 -0.75 4.32 4.08 2k3dA9 LYS 78 HB2 0.03 -0.03 0.07 -0.04 1.87 1.90 2k3dA9 LYS 78 HB3 0.05 -0.05 0.10 -0.04 1.79 1.85 2k3dA9 LYS 78 HG2 0.07 0.10 0.06 -0.04 1.46 1.66 2k3dA9 LYS 78 HG3 0.05 0.03 -0.27 -0.04 1.46 1.24 2k3dA9 LYS 78 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 2k3dA9 LYS 78 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 2k3dA9 LYS 78 HE2 0.03 -0.09 0.01 -0.04 2.99 2.90 2k3dA9 LYS 78 HE3 0.04 0.08 0.12 -0.04 2.99 3.19 2k3dA9 MET 79 H 0.16 0.01 -0.76 -0.55 8.47 7.33 2k3dA9 MET 79 HA 0.06 0.01 0.46 -0.75 4.52 4.30 2k3dA9 MET 79 HB2 0.17 0.11 0.20 -0.04 2.15 2.59 2k3dA9 MET 79 HB3 0.11 -0.07 -0.01 -0.04 2.03 2.03 2k3dA9 MET 79 HG2 0.06 -0.04 0.01 -0.04 2.63 2.62 2k3dA9 MET 79 HG3 0.08 0.19 0.09 -0.04 2.56 2.88 2k3dA9 MET 79 HE3 0.05 -0.00 -0.05 -0.04 2.10 2.06 2k3dA9 PHE 80 H 0.42 0.31 0.05 -0.55 8.34 8.57 2k3dA9 PHE 80 HA 0.02 0.06 0.60 -0.75 4.62 4.55 2k3dA9 PHE 80 HB2 0.02 0.24 0.16 -0.04 3.15 3.53 2k3dA9 PHE 80 HB3 0.10 -0.07 0.15 -0.04 3.06 3.20 2k3dA9 PHE 80 HD2 0.07 0.08 0.13 -0.04 7.28 7.52 2k3dA9 PHE 80 HE2 0.12 0.02 0.03 -0.04 7.38 7.51 2k3dA9 PHE 80 HZ 0.13 -0.08 -0.02 -0.04 7.32 7.31 2k3dA9 GLN 81 H -0.09 0.18 0.17 -0.55 8.47 8.18 2k3dA9 GLN 81 HA -0.59 0.17 0.74 -0.75 4.36 3.92 2k3dA9 GLN 81 HB2 -0.15 0.14 -0.16 -0.04 2.15 1.94 2k3dA9 GLN 81 HB3 -0.11 -0.05 0.14 -0.04 2.02 1.96 2k3dA9 GLN 81 HG2 -0.13 -0.06 0.15 -0.04 2.40 2.32 2k3dA9 GLN 81 HG3 -0.19 0.04 0.07 -0.04 2.39 2.27 2k3dA9 GLN 81 HE21 -0.06 -0.03 0.03 -0.04 6.97 6.86 2k3dA9 GLN 81 HE22 -0.05 -0.04 0.02 -0.04 7.69 7.58 2k3dA9 GLU 82 H -0.13 0.16 0.02 -0.55 8.60 8.10 2k3dA9 GLU 82 HA -0.01 0.18 0.94 -0.75 4.29 4.64 2k3dA9 GLU 82 HB2 0.09 -0.02 0.15 -0.04 2.09 2.26 2k3dA9 GLU 82 HB3 0.04 0.06 0.03 -0.04 1.99 2.08 2k3dA9 GLU 82 HG2 0.01 0.16 0.06 -0.04 2.34 2.53 2k3dA9 GLU 82 HG3 0.02 -0.02 0.05 -0.04 2.34 2.34 2k3dA9 PRO 83 HA 0.10 0.03 0.40 -0.51 4.44 4.46 2k3dA9 PRO 83 HB2 0.04 0.08 -0.02 -0.04 2.28 2.34 2k3dA9 PRO 83 HB3 0.03 0.00 0.10 -0.04 2.02 2.11 2k3dA9 PRO 83 HG2 0.04 0.01 0.01 -0.04 2.03 2.05 2k3dA9 PRO 83 HG3 0.02 0.01 0.07 -0.04 2.03 2.08 2k3dA9 PRO 83 HD2 0.04 0.10 0.22 -0.04 3.68 4.00 2k3dA9 PRO 83 HD3 0.01 0.18 0.19 -0.04 3.65 3.99 2k3dA9 ARG 84 H 0.13 0.06 0.16 -0.55 8.46 8.25 2k3dA9 ARG 84 HA 0.23 0.09 0.48 -0.75 4.34 4.40 2k3dA9 ARG 84 HB2 0.10 -0.05 0.16 -0.04 1.90 2.07 2k3dA9 ARG 84 HB3 0.10 0.02 0.02 -0.04 1.80 1.91 2k3dA9 ARG 84 HG2 0.24 0.06 0.05 -0.04 1.67 1.97 2k3dA9 ARG 84 HG3 0.20 -0.02 0.10 -0.04 1.67 1.92 2k3dA9 ARG 84 HD2 0.11 -0.00 0.06 -0.04 3.22 3.35 2k3dA9 ARG 84 HD3 0.15 0.03 0.06 -0.04 3.22 3.42 2k3dA9 LYS 85 H 0.22 0.26 0.20 -0.55 8.42 8.55 2k3dA9 LYS 85 HA 0.04 0.03 0.62 -0.75 4.32 4.25 2k3dA9 LYS 85 HB2 0.02 -0.10 0.00 -0.04 1.87 1.74 2k3dA9 LYS 85 HB3 0.04 0.09 -0.19 -0.04 1.79 1.70 2k3dA9 LYS 85 HG2 0.20 0.17 -0.06 -0.04 1.46 1.73 2k3dA9 LYS 85 HG3 0.22 -0.03 -0.08 -0.04 1.46 1.53 2k3dA9 LYS 85 HD2 -0.03 -0.09 -0.09 -0.04 1.69 1.43 2k3dA9 LYS 85 HD3 0.01 0.01 -0.12 -0.04 1.68 1.53 2k3dA9 LYS 85 HE2 0.02 0.01 -0.08 -0.04 2.99 2.89 2k3dA9 LYS 85 HE3 -0.03 0.09 -0.09 -0.04 2.99 2.92 2k3dA9 GLY 86 H 0.01 0.07 0.13 -0.55 8.43 8.10 2k3dA9 GLY 86 HA2 -0.06 0.30 0.54 -0.51 4.01 4.29 2k3dA9 GLY 86 HA3 0.01 -0.02 0.33 -0.51 4.01 3.82 2k3dA9 TYR 87 H 0.10 0.22 0.07 -0.55 8.29 8.14 2k3dA9 TYR 87 HA -0.00 0.17 0.39 -0.75 4.56 4.36 2k3dA9 TYR 87 HB2 -0.02 0.07 0.06 -0.04 3.06 3.13 2k3dA9 TYR 87 HB3 -0.03 -0.08 0.09 -0.04 2.98 2.92 2k3dA9 TYR 87 HD2 -0.01 0.08 -0.09 -0.04 7.15 7.10 2k3dA9 TYR 87 HE2 -0.02 0.04 -0.04 -0.04 6.85 6.78 2k3dA9 ASP 88 H 0.14 0.09 -0.09 -0.55 8.40 7.99 2k3dA9 ASP 88 HA 0.01 0.13 0.39 -0.75 4.63 4.40 2k3dA9 ASP 88 HB2 0.03 0.07 0.00 -0.04 2.71 2.78 2k3dA9 ASP 88 HB3 0.10 0.02 0.07 -0.04 2.70 2.84 2k3dA9 GLU 89 H -0.02 0.00 -0.52 -0.55 8.60 7.52 2k3dA9 GLU 89 HA -0.04 0.06 0.38 -0.75 4.29 3.94 2k3dA9 GLU 89 HB2 0.00 -0.10 0.12 -0.04 2.09 2.07 2k3dA9 GLU 89 HB3 -0.03 0.18 0.09 -0.04 1.99 2.19 2k3dA9 GLU 89 HG2 0.05 -0.01 0.05 -0.04 2.34 2.39 2k3dA9 GLU 89 HG3 0.01 0.03 0.04 -0.04 2.34 2.39 2k3dA9 ILE 90 H -0.13 0.48 -0.14 -0.55 8.25 7.91 2k3dA9 ILE 90 HA -0.17 0.01 0.40 -0.75 4.18 3.67 2k3dA9 ILE 90 HB -0.13 0.00 0.02 -0.04 1.89 1.74 2k3dA9 ILE 90 HG12 -0.39 0.03 -0.25 -0.04 1.49 0.84 2k3dA9 ILE 90 HG13 -0.11 -0.02 0.02 -0.04 1.21 1.06 2k3dA9 ILE 90 HG23 -0.31 0.04 0.01 -0.04 0.93 0.63 2k3dA9 ILE 90 HD13 -0.68 0.00 -0.08 -0.04 0.88 0.09 2k3dA9 LEU 91 H -0.28 0.28 -0.45 -0.55 8.37 7.37 2k3dA9 LEU 91 HA -0.24 0.03 0.34 -0.75 4.35 3.73 2k3dA9 LEU 91 HB2 -0.46 0.02 0.07 -0.04 1.64 1.23 2k3dA9 LEU 91 HB3 -0.15 0.06 0.15 -0.04 1.64 1.65 2k3dA9 LEU 91 HG -0.08 0.04 -0.23 -0.04 1.64 1.33 2k3dA9 LEU 91 HD13 -0.11 -0.00 0.02 -0.04 0.93 0.79 2k3dA9 LEU 91 HD23 0.05 -0.03 -0.04 -0.04 0.89 0.83 2k3dA9 GLU 92 H -0.15 0.35 -0.21 -0.55 8.60 8.04 2k3dA9 GLU 92 HA -0.11 0.10 0.61 -0.75 4.29 4.15 2k3dA9 GLU 92 HB2 -0.26 -0.02 -0.03 -0.04 2.09 1.73 2k3dA9 GLU 92 HB3 -0.14 -0.06 0.03 -0.04 1.99 1.78 2k3dA9 GLU 92 HG2 -0.19 0.20 0.23 -0.04 2.34 2.54 2k3dA9 GLU 92 HG3 -0.57 -0.07 -0.20 -0.04 2.34 1.46 2k3dA9 HIS 93 H -0.19 0.50 -0.07 -0.55 8.41 8.10 2k3dA9 HIS 93 HA -0.27 -0.11 0.39 -0.75 4.63 3.88 2k3dA9 HIS 93 HB2 -0.24 0.29 -0.13 -0.04 3.26 3.14 2k3dA9 HIS 93 HB3 -0.42 0.09 0.03 -0.04 3.20 2.85 2k3dA9 HIS 93 HD2 -0.11 0.07 0.02 -0.04 6.97 6.91 2k3dA9 HIS 93 HE1 0.05 -0.14 0.03 -0.04 7.75 7.65 2k3dA9 HIS 94 H -0.21 0.06 0.04 -0.55 8.41 7.75 2k3dA9 HIS 94 HA -0.04 0.15 0.34 -0.75 4.63 4.32 2k3dA9 HIS 94 HB2 -0.26 -0.10 0.01 -0.04 3.26 2.87 2k3dA9 HIS 94 HB3 -0.21 0.05 -0.04 -0.04 3.20 2.96 2k3dA9 HIS 94 HD2 -0.09 -0.04 0.02 -0.04 6.97 6.82 2k3dA9 HIS 94 HE1 -0.03 -0.00 -0.04 -0.04 7.75 7.63 2k3dA9 HIS 95 H -0.03 -0.06 -0.34 -0.55 8.41 7.43 2k3dA9 HIS 95 HA 0.38 -0.12 0.28 -0.75 4.63 4.42 2k3dA9 HIS 95 HB2 0.05 0.28 -0.11 -0.04 3.26 3.44 2k3dA9 HIS 95 HB3 0.06 -0.07 -0.07 -0.04 3.20 3.07 2k3dA9 HIS 95 HD2 -0.04 0.20 -0.06 -0.04 6.97 7.03 2k3dA9 HIS 95 HE1 -1.03 -0.01 -0.02 -0.04 7.75 6.65 2k3dA9 HIS 96 H 0.36 0.04 0.04 -0.55 8.41 8.31 2k3dA9 HIS 96 HA 0.12 0.14 0.37 -0.75 4.63 4.51 2k3dA9 HIS 96 HB2 0.12 -0.09 0.12 -0.04 3.26 3.37 2k3dA9 HIS 96 HB3 0.10 0.05 0.00 -0.04 3.20 3.31 2k3dA9 HIS 96 HD2 0.03 0.03 -0.00 -0.04 6.97 6.98 2k3dA9 HIS 96 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 2k3dA9 HIS 97 H 0.34 -0.22 -0.07 -0.55 8.41 7.92 2k3dA9 HIS 97 HA 0.12 0.21 0.57 -0.75 4.63 4.78 2k3dA9 HIS 97 HB2 0.10 0.05 -0.24 -0.04 3.26 3.13 2k3dA9 HIS 97 HB3 0.10 -0.01 -0.05 -0.04 3.20 3.18 2k3dA9 HIS 97 HD2 0.05 0.03 0.05 -0.04 6.97 7.05 2k3dA9 HIS 97 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.70 2k3dA9 HIS 98 H 0.33 -0.15 0.04 -0.55 8.41 8.07 2k3dA9 HIS 98 HA 0.17 0.04 0.19 -0.75 4.63 4.28 2k3dA9 HIS 98 HB2 0.15 -0.06 -0.13 -0.04 3.26 3.18 2k3dA9 HIS 98 HB3 -0.03 0.25 -0.16 -0.04 3.20 3.22 2k3dA9 HIS 98 HD2 -0.07 0.03 0.03 -0.04 6.97 6.92 2k3dA9 HIS 98 HE1 -0.02 0.01 0.01 -0.04 7.75 7.71