============================================================================= 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 -11.812 9.089 -8.124 -99.200 -91.000 PHE 3 1.000 -8.922 4.600 -13.016 -99.200 -91.000 TYR 13 0.840 -6.011 2.414 5.119 -99.200 -91.000 HIS 16 0.900 -0.981 9.031 8.294 -99.200 -91.000 PHE 21 1.000 4.372 4.068 2.060 -99.200 -91.000 PHE 26 1.000 -0.114 2.630 -5.806 -99.200 -91.000 PHE 31 1.000 -11.310 -0.402 -15.155 -99.200 -91.000 TYR 41 0.840 5.333 -4.144 -6.132 -99.200 -91.000 PHE 50 1.000 -0.607 -1.618 -1.847 -99.200 -91.000 PHE 59 1.000 -9.200 -1.902 5.936 -99.200 -91.000 PHE 69 1.000 -3.758 -3.740 8.733 -99.200 -91.000 TYR 76 0.840 -8.198 9.713 2.851 -99.200 -91.000 HIS 82 0.900 -0.459 12.558 12.533 -99.200 -91.000 HIS 83 0.900 -1.117 15.762 9.386 -99.200 -91.000 HIS 84 0.900 -7.854 19.178 16.512 -99.200 -91.000 HIS 85 0.900 -0.399 20.133 14.629 -99.200 -91.000 HIS 86 0.900 -6.018 24.923 8.307 -99.200 -91.000 HIS 87 0.900 -11.486 21.147 10.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3dA2 ALA 12 HA 0.18 -0.04 0.26 -0.75 4.34 3.99 2k3dA2 ALA 12 HB3 0.12 0.01 0.09 -0.04 1.41 1.59 2k3dA2 PHE 13 H 0.20 0.22 0.11 -0.55 8.34 8.32 2k3dA2 PHE 13 HA -0.08 0.11 0.42 -0.75 4.62 4.32 2k3dA2 PHE 13 HB2 -0.11 0.08 0.13 -0.04 3.15 3.21 2k3dA2 PHE 13 HB3 -0.30 0.00 0.07 -0.04 3.06 2.79 2k3dA2 PHE 13 HD2 -0.27 0.02 -0.07 -0.04 7.28 6.93 2k3dA2 PHE 13 HE2 -0.15 0.01 -0.03 -0.04 7.38 7.18 2k3dA2 PHE 13 HZ -0.13 0.02 -0.03 -0.04 7.32 7.14 2k3dA2 PHE 14 H 0.19 0.08 -0.48 -0.55 8.34 7.58 2k3dA2 PHE 14 HA -0.15 0.05 0.38 -0.75 4.62 4.14 2k3dA2 PHE 14 HB2 -0.06 0.03 0.01 -0.04 3.15 3.09 2k3dA2 PHE 14 HB3 -0.12 0.04 -0.02 -0.04 3.06 2.91 2k3dA2 PHE 14 HD2 -0.05 -0.03 -0.01 -0.04 7.28 7.16 2k3dA2 PHE 14 HE2 -0.14 0.02 -0.03 -0.04 7.38 7.19 2k3dA2 PHE 14 HZ 0.09 0.05 -0.03 -0.04 7.32 7.38 2k3dA2 ASN 15 H 0.01 0.34 -0.25 -0.55 8.53 8.09 2k3dA2 ASN 15 HA -0.11 0.04 0.39 -0.75 4.76 4.33 2k3dA2 ASN 15 HB2 -0.05 0.19 0.14 -0.04 2.88 3.11 2k3dA2 ASN 15 HB3 -0.06 0.01 0.01 -0.04 2.79 2.70 2k3dA2 ASN 15 HD21 0.00 -0.01 0.04 -0.04 7.03 7.02 2k3dA2 ASN 15 HD22 -0.00 0.06 0.05 -0.04 7.74 7.81 2k3dA2 GLU 16 H -0.27 0.24 -0.25 -0.55 8.60 7.77 2k3dA2 GLU 16 HA -0.20 0.08 0.43 -0.75 4.29 3.84 2k3dA2 GLU 16 HB2 -0.70 0.09 0.14 -0.04 2.09 1.59 2k3dA2 GLU 16 HB3 -0.33 0.00 0.00 -0.04 1.99 1.62 2k3dA2 GLU 16 HG2 -0.10 0.02 0.01 -0.04 2.34 2.24 2k3dA2 GLU 16 HG3 -0.12 0.01 0.00 -0.04 2.34 2.19 2k3dA2 GLN 17 H -0.62 0.43 -0.19 -0.55 8.47 7.55 2k3dA2 GLN 17 HA -0.33 0.05 0.41 -0.75 4.36 3.73 2k3dA2 GLN 17 HB2 -0.58 0.04 0.07 -0.04 2.15 1.64 2k3dA2 GLN 17 HB3 -0.27 0.06 0.06 -0.04 2.02 1.84 2k3dA2 GLN 17 HG2 -0.08 -0.10 -0.06 -0.04 2.40 2.13 2k3dA2 GLN 17 HG3 -0.12 -0.02 -0.08 -0.04 2.39 2.13 2k3dA2 GLN 17 HE21 0.08 -0.00 -0.24 -0.04 6.97 6.76 2k3dA2 GLN 17 HE22 0.17 -0.01 -0.10 -0.04 7.69 7.71 2k3dA2 LYS 18 H -0.26 0.52 -0.26 -0.55 8.42 7.86 2k3dA2 LYS 18 HA -0.40 -0.02 0.37 -0.75 4.32 3.52 2k3dA2 LYS 18 HB2 -0.39 0.05 0.12 -0.04 1.87 1.60 2k3dA2 LYS 18 HB3 -0.29 0.15 0.14 -0.04 1.79 1.75 2k3dA2 LYS 18 HG2 -0.70 -0.00 -0.18 -0.04 1.46 0.53 2k3dA2 LYS 18 HG3 -2.21 -0.06 0.01 -0.04 1.46 -0.84 2k3dA2 LYS 18 HD2 -0.25 0.04 -0.00 -0.04 1.69 1.43 2k3dA2 LYS 18 HD3 -0.28 -0.01 -0.02 -0.04 1.68 1.32 2k3dA2 LYS 18 HE2 -0.66 -0.06 0.02 -0.04 2.99 2.24 2k3dA2 LYS 18 HE3 -0.28 0.01 -0.03 -0.04 2.99 2.65 2k3dA2 GLU 19 H -0.18 0.45 -0.25 -0.55 8.60 8.08 2k3dA2 GLU 19 HA -0.04 0.02 0.41 -0.75 4.29 3.93 2k3dA2 GLU 19 HB2 -0.10 0.13 0.15 -0.04 2.09 2.23 2k3dA2 GLU 19 HB3 -0.04 -0.02 0.01 -0.04 1.99 1.90 2k3dA2 GLU 19 HG2 -0.10 0.18 0.11 -0.04 2.34 2.49 2k3dA2 GLU 19 HG3 -0.06 -0.02 0.02 -0.04 2.34 2.23 2k3dA2 LYS 20 H -0.13 0.44 -0.24 -0.55 8.42 7.93 2k3dA2 LYS 20 HA 0.13 0.04 0.40 -0.75 4.32 4.13 2k3dA2 LYS 20 HB2 -0.20 0.10 0.16 -0.04 1.87 1.89 2k3dA2 LYS 20 HB3 -0.37 -0.05 -0.01 -0.04 1.79 1.32 2k3dA2 LYS 20 HG2 -0.40 -0.02 0.01 -0.04 1.46 1.01 2k3dA2 LYS 20 HG3 -0.22 0.23 0.09 -0.04 1.46 1.51 2k3dA2 LYS 20 HD2 -0.30 -0.04 -0.07 -0.04 1.69 1.25 2k3dA2 LYS 20 HD3 -0.60 -0.03 -0.03 -0.04 1.68 0.97 2k3dA2 LYS 20 HE2 -0.27 0.01 -0.04 -0.04 2.99 2.65 2k3dA2 LYS 20 HE3 -0.21 0.01 -0.08 -0.04 2.99 2.67 2k3dA2 VAL 21 H -0.02 0.55 -0.20 -0.55 8.24 8.01 2k3dA2 VAL 21 HA 0.12 0.01 0.38 -0.75 4.13 3.89 2k3dA2 VAL 21 HB 0.14 0.11 0.10 -0.04 2.12 2.43 2k3dA2 VAL 21 HG13 0.26 -0.01 -0.19 -0.04 0.97 0.98 2k3dA2 VAL 21 HG23 0.06 0.04 -0.00 -0.04 0.95 1.00 2k3dA2 THR 22 H 0.09 0.52 -0.24 -0.55 8.28 8.11 2k3dA2 THR 22 HA 0.07 -0.01 0.31 -0.75 4.39 4.00 2k3dA2 THR 22 HB 0.04 0.13 0.15 -0.04 4.32 4.59 2k3dA2 THR 22 HG23 -0.00 -0.01 -0.12 -0.04 1.22 1.04 2k3dA2 LEU 23 H 0.02 0.58 -0.21 -0.55 8.37 8.21 2k3dA2 LEU 23 HA -0.24 0.03 0.38 -0.75 4.35 3.77 2k3dA2 LEU 23 HB2 0.02 0.01 0.09 -0.04 1.64 1.71 2k3dA2 LEU 23 HB3 0.20 0.09 0.15 -0.04 1.64 2.03 2k3dA2 LEU 23 HG 0.09 -0.01 -0.26 -0.04 1.64 1.42 2k3dA2 LEU 23 HD13 -0.16 -0.01 0.02 -0.04 0.93 0.74 2k3dA2 LEU 23 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.85 2k3dA2 TYR 24 H 0.20 0.56 -0.23 -0.55 8.29 8.26 2k3dA2 TYR 24 HA 0.03 -0.02 0.39 -0.75 4.56 4.20 2k3dA2 TYR 24 HB2 0.16 -0.00 0.09 -0.04 3.06 3.27 2k3dA2 TYR 24 HB3 0.04 0.09 0.18 -0.04 2.98 3.25 2k3dA2 TYR 24 HD2 0.00 -0.01 -0.16 -0.04 7.15 6.94 2k3dA2 TYR 24 HE2 -0.19 -0.04 -0.12 -0.04 6.85 6.47 2k3dA2 LEU 25 H 0.06 0.73 -0.13 -0.55 8.37 8.48 2k3dA2 LEU 25 HA -0.06 -0.01 0.36 -0.75 4.35 3.89 2k3dA2 LEU 25 HB2 -0.09 0.10 0.09 -0.04 1.64 1.70 2k3dA2 LEU 25 HB3 0.04 -0.06 -0.07 -0.04 1.64 1.50 2k3dA2 LEU 25 HG 0.02 0.12 -0.00 -0.04 1.64 1.74 2k3dA2 LEU 25 HD13 -0.95 -0.04 -0.21 -0.04 0.93 -0.32 2k3dA2 LEU 25 HD23 -0.07 -0.02 -0.10 -0.04 0.89 0.66 2k3dA2 LYS 26 H -0.42 0.58 -0.25 -0.55 8.42 7.78 2k3dA2 LYS 26 HA -0.56 -0.01 0.36 -0.75 4.32 3.36 2k3dA2 LYS 26 HB2 -0.99 -0.00 0.07 -0.04 1.87 0.90 2k3dA2 LYS 26 HB3 -0.63 0.07 0.15 -0.04 1.79 1.34 2k3dA2 LYS 26 HG2 -0.50 0.04 -0.23 -0.04 1.46 0.73 2k3dA2 LYS 26 HG3 -0.47 0.00 -0.01 -0.04 1.46 0.94 2k3dA2 LYS 26 HD2 -0.43 -0.05 -0.06 -0.04 1.69 1.11 2k3dA2 LYS 26 HD3 -0.46 -0.03 -0.04 -0.04 1.68 1.11 2k3dA2 LYS 26 HE2 -0.14 0.04 -0.04 -0.04 2.99 2.81 2k3dA2 LYS 26 HE3 -0.15 -0.06 -0.04 -0.04 2.99 2.71 2k3dA2 HIS 27 H -0.32 0.47 -0.17 -0.55 8.41 7.84 2k3dA2 HIS 27 HA -0.18 0.06 0.43 -0.75 4.63 4.19 2k3dA2 HIS 27 HB2 -0.25 0.03 0.15 -0.04 3.26 3.15 2k3dA2 HIS 27 HB3 -0.19 -0.05 -0.01 -0.04 3.20 2.90 2k3dA2 HIS 27 HD2 -0.16 -0.04 -0.06 -0.04 6.97 6.66 2k3dA2 HIS 27 HE1 -0.37 -0.03 -0.03 -0.04 7.75 7.28 2k3dA2 ASN 28 H -0.26 0.55 -0.06 -0.55 8.53 8.20 2k3dA2 ASN 28 HA -0.20 0.08 0.49 -0.75 4.76 4.39 2k3dA2 ASN 28 HB2 -0.26 -0.00 0.14 -0.04 2.88 2.72 2k3dA2 ASN 28 HB3 0.03 -0.08 0.03 -0.04 2.79 2.72 2k3dA2 ASN 28 HD21 -3.61 -0.21 0.00 -0.04 7.03 3.18 2k3dA2 ASN 28 HD22 -1.86 0.29 -0.22 -0.04 7.74 5.91 2k3dA2 ILE 29 H -0.06 0.71 -0.22 -0.55 8.25 8.13 2k3dA2 ILE 29 HA 0.02 0.15 0.84 -0.75 4.18 4.43 2k3dA2 ILE 29 HB 0.15 0.08 0.12 -0.04 1.89 2.20 2k3dA2 ILE 29 HG12 0.17 0.02 -0.16 -0.04 1.49 1.48 2k3dA2 ILE 29 HG13 0.09 -0.00 -0.08 -0.04 1.21 1.18 2k3dA2 ILE 29 HG23 0.08 -0.08 -0.16 -0.04 0.93 0.73 2k3dA2 ILE 29 HD13 0.10 -0.04 -0.09 -0.04 0.88 0.81 2k3dA2 PRO 30 HA -0.00 0.20 0.45 -0.51 4.44 4.58 2k3dA2 PRO 30 HB2 -0.00 -0.03 0.03 -0.04 2.28 2.24 2k3dA2 PRO 30 HB3 -0.01 0.06 0.11 -0.04 2.02 2.13 2k3dA2 PRO 30 HG2 -0.00 -0.03 0.06 -0.04 2.03 2.02 2k3dA2 PRO 30 HG3 -0.03 0.05 0.09 -0.04 2.03 2.10 2k3dA2 PRO 30 HD2 -0.00 0.04 0.27 -0.04 3.68 3.95 2k3dA2 PRO 30 HD3 -0.04 0.39 0.19 -0.04 3.65 4.14 2k3dA2 ASP 31 H 0.04 0.10 -0.34 -0.55 8.40 7.65 2k3dA2 ASP 31 HA 0.02 0.18 0.64 -0.75 4.63 4.72 2k3dA2 ASP 31 HB2 0.01 0.02 0.01 -0.04 2.71 2.71 2k3dA2 ASP 31 HB3 0.02 -0.03 -0.02 -0.04 2.70 2.63 2k3dA2 PHE 32 H 0.14 0.37 -0.60 -0.55 8.34 7.70 2k3dA2 PHE 32 HA -0.03 -0.14 0.32 -0.75 4.62 4.01 2k3dA2 PHE 32 HB2 -0.07 0.20 0.06 -0.04 3.15 3.29 2k3dA2 PHE 32 HB3 -0.08 0.09 0.09 -0.04 3.06 3.12 2k3dA2 PHE 32 HD2 -0.08 0.05 -0.41 -0.04 7.28 6.80 2k3dA2 PHE 32 HE2 -0.09 -0.00 -0.23 -0.04 7.38 7.02 2k3dA2 PHE 32 HZ -0.03 -0.08 -0.21 -0.04 7.32 6.95 2k3dA2 ASN 33 H -0.65 -0.06 0.21 -0.55 8.53 7.49 2k3dA2 ASN 33 HA -0.02 0.24 0.86 -0.75 4.76 5.08 2k3dA2 ASN 33 HB2 -0.17 -0.15 0.20 -0.04 2.88 2.73 2k3dA2 ASN 33 HB3 -0.09 -0.03 0.02 -0.04 2.79 2.65 2k3dA2 ASN 33 HD21 -0.02 -0.06 -0.11 -0.04 7.03 6.80 2k3dA2 ASN 33 HD22 -0.07 0.21 -0.03 -0.04 7.74 7.81 2k3dA2 THR 34 H -0.51 0.01 0.31 -0.55 8.28 7.55 2k3dA2 THR 34 HA -0.16 0.24 0.76 -0.75 4.39 4.47 2k3dA2 THR 34 HB -0.07 0.16 -0.07 -0.04 4.32 4.29 2k3dA2 THR 34 HG23 -0.10 -0.07 0.00 -0.04 1.22 1.01 2k3dA2 VAL 35 H -0.05 0.27 0.18 -0.55 8.24 8.10 2k3dA2 VAL 35 HA -0.21 0.25 0.97 -0.75 4.13 4.39 2k3dA2 VAL 35 HB 0.12 0.04 -0.18 -0.04 2.12 2.06 2k3dA2 VAL 35 HG13 0.28 -0.01 -0.01 -0.04 0.97 1.19 2k3dA2 VAL 35 HG23 -0.45 0.00 -0.20 -0.04 0.95 0.25 2k3dA2 THR 36 H -0.51 0.64 0.29 -0.55 8.28 8.15 2k3dA2 THR 36 HA -0.20 0.15 0.92 -0.75 4.39 4.51 2k3dA2 THR 36 HB -1.00 -0.03 0.07 -0.04 4.32 3.33 2k3dA2 THR 36 HG23 -0.11 0.00 -0.15 -0.04 1.22 0.91 2k3dA2 PHE 37 H 0.07 0.22 0.13 -0.55 8.34 8.21 2k3dA2 PHE 37 HA -0.14 0.17 0.98 -0.75 4.62 4.88 2k3dA2 PHE 37 HB2 -0.02 0.02 0.20 -0.04 3.15 3.31 2k3dA2 PHE 37 HB3 -0.03 -0.02 0.11 -0.04 3.06 3.08 2k3dA2 PHE 37 HD2 0.04 0.03 -0.07 -0.04 7.28 7.24 2k3dA2 PHE 37 HE2 0.22 0.03 -0.16 -0.04 7.38 7.43 2k3dA2 PHE 37 HZ 0.12 0.03 -0.12 -0.04 7.32 7.31 2k3dA2 THR 38 H -0.05 0.24 0.24 -0.55 8.28 8.16 2k3dA2 THR 38 HA 0.03 0.13 0.61 -0.75 4.39 4.41 2k3dA2 THR 38 HB 0.03 0.08 -0.10 -0.04 4.32 4.30 2k3dA2 THR 38 HG23 0.10 0.00 -0.19 -0.04 1.22 1.10 2k3dA2 ASN 39 H 0.02 0.08 0.23 -0.55 8.53 8.31 2k3dA2 ASN 39 HA 0.01 0.21 0.65 -0.75 4.76 4.87 2k3dA2 ASN 39 HB2 0.01 0.05 -0.21 -0.04 2.88 2.69 2k3dA2 ASN 39 HB3 -0.04 -0.05 -0.16 -0.04 2.79 2.49 2k3dA2 ASN 39 HD21 -0.04 -0.03 -0.04 -0.04 7.03 6.87 2k3dA2 ASN 39 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 2k3dA2 GLU 40 H 0.01 -0.06 0.15 -0.55 8.60 8.15 2k3dA2 GLU 40 HA 0.00 0.00 0.61 -0.75 4.29 4.15 2k3dA2 GLU 40 HB2 -0.06 -0.00 0.12 -0.04 2.09 2.10 2k3dA2 GLU 40 HB3 -0.07 0.05 0.09 -0.04 1.99 2.01 2k3dA2 GLU 40 HG2 0.06 -0.06 0.23 -0.04 2.34 2.53 2k3dA2 GLU 40 HG3 0.08 -0.09 0.18 -0.04 2.34 2.47 2k3dA2 GLU 41 H -0.03 0.43 0.39 -0.55 8.60 8.84 2k3dA2 GLU 41 HA -0.01 0.11 0.75 -0.75 4.29 4.38 2k3dA2 GLU 41 HB2 0.07 0.01 0.09 -0.04 2.09 2.22 2k3dA2 GLU 41 HB3 0.02 0.12 -0.13 -0.04 1.99 1.97 2k3dA2 GLU 41 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 2k3dA2 GLU 41 HG3 0.03 -0.02 -0.22 -0.04 2.34 2.09 2k3dA2 PHE 42 H 0.28 0.15 0.17 -0.55 8.34 8.38 2k3dA2 PHE 42 HA 0.10 -0.02 0.71 -0.75 4.62 4.65 2k3dA2 PHE 42 HB2 0.04 -0.02 0.15 -0.04 3.15 3.28 2k3dA2 PHE 42 HB3 0.05 0.12 0.02 -0.04 3.06 3.22 2k3dA2 PHE 42 HD2 0.07 0.05 0.06 -0.04 7.28 7.43 2k3dA2 PHE 42 HE2 0.13 0.00 -0.01 -0.04 7.38 7.46 2k3dA2 PHE 42 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 2k3dA2 ASN 43 H 0.16 0.55 0.38 -0.55 8.53 9.07 2k3dA2 ASN 43 HA 0.08 0.26 0.82 -0.75 4.76 5.16 2k3dA2 ASN 43 HB2 0.05 -0.04 -0.45 -0.04 2.88 2.40 2k3dA2 ASN 43 HB3 0.05 -0.19 -0.37 -0.04 2.79 2.24 2k3dA2 ASN 43 HD21 0.04 0.12 -0.05 -0.04 7.03 7.11 2k3dA2 ASN 43 HD22 0.03 0.01 -0.05 -0.04 7.74 7.69 2k3dA2 PRO 44 HA 0.04 0.09 0.34 -0.51 4.44 4.40 2k3dA2 PRO 44 HB2 0.02 0.01 -0.00 -0.04 2.28 2.27 2k3dA2 PRO 44 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 2k3dA2 PRO 44 HG2 0.02 0.05 0.06 -0.04 2.03 2.12 2k3dA2 PRO 44 HG3 0.03 0.07 0.07 -0.04 2.03 2.16 2k3dA2 PRO 44 HD2 0.04 0.06 0.17 -0.04 3.68 3.91 2k3dA2 PRO 44 HD3 0.06 0.25 0.18 -0.04 3.65 4.09 2k3dA2 ILE 45 H 0.03 0.05 -0.40 -0.55 8.25 7.37 2k3dA2 ILE 45 HA 0.01 0.16 0.58 -0.75 4.18 4.18 2k3dA2 ILE 45 HB 0.01 0.00 0.01 -0.04 1.89 1.87 2k3dA2 ILE 45 HG12 0.00 -0.03 0.06 -0.04 1.49 1.47 2k3dA2 ILE 45 HG13 0.00 0.05 0.10 -0.04 1.21 1.32 2k3dA2 ILE 45 HG23 0.01 -0.04 -0.19 -0.04 0.93 0.67 2k3dA2 ILE 45 HD13 -0.00 -0.00 -0.02 -0.04 0.88 0.82 2k3dA2 GLY 46 H 0.06 0.48 -0.54 -0.55 8.43 7.89 2k3dA2 GLY 46 HA2 0.05 0.05 0.29 -0.51 4.01 3.89 2k3dA2 GLY 46 HA3 0.02 -0.01 0.64 -0.51 4.01 4.15 2k3dA2 ILE 47 H 0.02 0.15 0.19 -0.55 8.25 8.07 2k3dA2 ILE 47 HA 0.04 0.04 1.08 -0.75 4.18 4.59 2k3dA2 ILE 47 HB 0.01 0.06 0.06 -0.04 1.89 1.98 2k3dA2 ILE 47 HG12 -0.01 -0.02 0.10 -0.04 1.49 1.52 2k3dA2 ILE 47 HG13 0.00 -0.08 -0.03 -0.04 1.21 1.06 2k3dA2 ILE 47 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 2k3dA2 ILE 47 HD13 -0.15 0.01 -0.06 -0.04 0.88 0.64 2k3dA2 SER 48 H -0.01 0.60 0.36 -0.55 8.46 8.85 2k3dA2 SER 48 HA 0.03 0.13 1.10 -0.75 4.49 5.00 2k3dA2 SER 48 HB2 0.03 -0.06 -0.13 -0.04 3.95 3.75 2k3dA2 SER 48 HB3 0.02 0.10 0.07 -0.04 3.93 4.08 2k3dA2 ILE 49 H 0.06 0.65 0.35 -0.55 8.25 8.76 2k3dA2 ILE 49 HA 0.08 0.05 0.87 -0.75 4.18 4.43 2k3dA2 ILE 49 HB 0.19 -0.02 0.16 -0.04 1.89 2.18 2k3dA2 ILE 49 HG12 0.04 -0.04 -0.07 -0.04 1.49 1.38 2k3dA2 ILE 49 HG13 0.01 0.08 -0.12 -0.04 1.21 1.13 2k3dA2 ILE 49 HG23 0.28 0.01 -0.12 -0.04 0.93 1.06 2k3dA2 ILE 49 HD13 0.01 -0.00 -0.20 -0.04 0.88 0.64 2k3dA2 ASP 50 H 0.07 0.11 0.18 -0.55 8.40 8.20 2k3dA2 ASP 50 HA -0.20 0.43 1.09 -0.75 4.63 5.19 2k3dA2 ASP 50 HB2 -0.04 0.05 -0.24 -0.04 2.71 2.44 2k3dA2 ASP 50 HB3 -0.11 0.03 -0.00 -0.04 2.70 2.58 2k3dA2 GLY 51 H -0.91 0.54 0.38 -0.55 8.43 7.89 2k3dA2 GLY 51 HA2 -0.38 -0.04 0.49 -0.51 4.01 3.58 2k3dA2 GLY 51 HA3 -0.73 0.07 0.47 -0.51 4.01 3.32 2k3dA2 TYR 52 H -0.82 0.42 0.35 -0.55 8.29 7.69 2k3dA2 TYR 52 HA 0.11 0.23 0.92 -0.75 4.56 5.07 2k3dA2 TYR 52 HB2 -0.02 0.28 0.01 -0.04 3.06 3.30 2k3dA2 TYR 52 HB3 -0.08 -0.00 -0.18 -0.04 2.98 2.67 2k3dA2 TYR 52 HD2 -0.09 -0.03 -0.38 -0.04 7.15 6.61 2k3dA2 TYR 52 HE2 -0.06 -0.01 -0.16 -0.04 6.85 6.58 2k3dA2 ILE 53 H 0.23 0.53 0.30 -0.55 8.25 8.77 2k3dA2 ILE 53 HA -0.08 0.20 1.06 -0.75 4.18 4.60 2k3dA2 ILE 53 HB -0.30 -0.05 0.24 -0.04 1.89 1.73 2k3dA2 ILE 53 HG12 0.11 0.05 0.07 -0.04 1.49 1.68 2k3dA2 ILE 53 HG13 0.00 -0.01 -0.12 -0.04 1.21 1.04 2k3dA2 ILE 53 HG23 -0.09 -0.00 -0.12 -0.04 0.93 0.67 2k3dA2 ILE 53 HD13 -0.01 0.00 -0.08 -0.04 0.88 0.75 2k3dA2 ASN 54 H -0.17 0.33 0.27 -0.55 8.53 8.43 2k3dA2 ASN 54 HA -0.07 0.04 0.34 -0.75 4.76 4.32 2k3dA2 ASN 54 HB2 -0.01 0.16 -0.11 -0.04 2.88 2.87 2k3dA2 ASN 54 HB3 -0.02 0.02 0.21 -0.04 2.79 2.96 2k3dA2 ASN 54 HD21 -0.05 -0.02 -0.17 -0.04 7.03 6.75 2k3dA2 ASN 54 HD22 -0.08 0.22 -0.01 -0.04 7.74 7.82 2k3dA2 ASN 55 H 0.06 0.04 -0.43 -0.55 8.53 7.65 2k3dA2 ASN 55 HA 0.23 -0.01 0.09 -0.75 4.76 4.32 2k3dA2 ASN 55 HB2 0.01 0.14 -0.30 -0.04 2.88 2.68 2k3dA2 ASN 55 HB3 0.02 -0.01 0.14 -0.04 2.79 2.91 2k3dA2 ASN 55 HD21 0.01 0.04 -0.08 -0.04 7.03 6.95 2k3dA2 ASN 55 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 2k3dA2 ASP 56 H 0.09 0.38 -0.73 -0.55 8.40 7.60 2k3dA2 ASP 56 HA -0.10 0.12 0.89 -0.75 4.63 4.79 2k3dA2 ASP 56 HB2 -0.01 0.21 0.00 -0.04 2.71 2.86 2k3dA2 ASP 56 HB3 0.01 0.01 0.17 -0.04 2.70 2.85 2k3dA2 LYS 57 H -0.25 0.25 0.05 -0.55 8.42 7.92 2k3dA2 LYS 57 HA -0.61 0.08 0.21 -0.75 4.32 3.25 2k3dA2 LYS 57 HB2 -0.18 -0.03 0.06 -0.04 1.87 1.68 2k3dA2 LYS 57 HB3 -0.20 0.03 -0.03 -0.04 1.79 1.55 2k3dA2 LYS 57 HG2 -0.56 0.01 -0.05 -0.04 1.46 0.82 2k3dA2 LYS 57 HG3 -0.38 0.02 -0.01 -0.04 1.46 1.06 2k3dA2 LYS 57 HD2 -0.14 0.00 -0.00 -0.04 1.69 1.51 2k3dA2 LYS 57 HD3 -0.14 0.01 -0.02 -0.04 1.68 1.48 2k3dA2 LYS 57 HE2 -0.15 0.00 -0.04 -0.04 2.99 2.76 2k3dA2 LYS 57 HE3 -0.14 0.02 -0.02 -0.04 2.99 2.81 2k3dA2 ASN 58 H -0.09 0.04 -0.31 -0.55 8.53 7.62 2k3dA2 ASN 58 HA -0.03 0.06 0.38 -0.75 4.76 4.42 2k3dA2 ASN 58 HB2 -0.02 0.02 0.01 -0.04 2.88 2.85 2k3dA2 ASN 58 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.73 2k3dA2 ASN 58 HD21 -0.03 0.04 0.01 -0.04 7.03 7.01 2k3dA2 ASN 58 HD22 -0.02 0.04 0.01 -0.04 7.74 7.72 2k3dA2 LEU 59 H -0.00 0.15 -0.40 -0.55 8.37 7.57 2k3dA2 LEU 59 HA 0.07 -0.03 0.57 -0.75 4.35 4.19 2k3dA2 LEU 59 HB2 0.08 0.15 0.29 -0.04 1.64 2.12 2k3dA2 LEU 59 HB3 0.09 -0.01 0.11 -0.04 1.64 1.79 2k3dA2 LEU 59 HG 0.02 -0.11 -0.02 -0.04 1.64 1.49 2k3dA2 LEU 59 HD13 0.02 0.04 -0.01 -0.04 0.93 0.94 2k3dA2 LEU 59 HD23 0.04 -0.01 -0.23 -0.04 0.89 0.65 2k3dA2 SER 60 H 0.06 0.30 0.16 -0.55 8.46 8.43 2k3dA2 SER 60 HA 0.06 0.26 1.00 -0.75 4.49 5.06 2k3dA2 SER 60 HB2 0.01 -0.10 0.10 -0.04 3.95 3.91 2k3dA2 SER 60 HB3 -0.06 -0.02 0.10 -0.04 3.93 3.91 2k3dA2 PHE 61 H -0.48 0.62 0.42 -0.55 8.34 8.34 2k3dA2 PHE 61 HA 0.04 0.19 0.85 -0.75 4.62 4.94 2k3dA2 PHE 61 HB2 0.08 0.04 0.02 -0.04 3.15 3.25 2k3dA2 PHE 61 HB3 0.06 0.03 -0.19 -0.04 3.06 2.91 2k3dA2 PHE 61 HD2 0.06 0.04 -0.37 -0.04 7.28 6.97 2k3dA2 PHE 61 HE2 0.01 -0.02 -0.38 -0.04 7.38 6.95 2k3dA2 PHE 61 HZ -0.65 -0.03 -0.28 -0.04 7.32 6.33 2k3dA2 THR 62 H 0.19 0.50 0.30 -0.55 8.28 8.73 2k3dA2 THR 62 HA 0.07 0.35 1.08 -0.75 4.39 5.13 2k3dA2 THR 62 HB 0.05 -0.05 0.07 -0.04 4.32 4.34 2k3dA2 THR 62 HG23 0.03 -0.01 -0.16 -0.04 1.22 1.05 2k3dA2 ALA 63 H 0.14 0.55 0.36 -0.55 8.40 8.90 2k3dA2 ALA 63 HA 0.11 0.39 1.04 -0.75 4.34 5.12 2k3dA2 ALA 63 HB3 0.13 -0.02 -0.02 -0.04 1.41 1.45 2k3dA2 GLY 64 H 0.03 0.36 0.17 -0.55 8.43 8.45 2k3dA2 GLY 64 HA2 0.02 0.17 0.86 -0.51 4.01 4.55 2k3dA2 GLY 64 HA3 0.01 -0.02 0.38 -0.51 4.01 3.86 2k3dA2 LYS 65 H 0.02 0.51 0.31 -0.55 8.42 8.70 2k3dA2 LYS 65 HA 0.01 0.02 0.31 -0.75 4.32 3.92 2k3dA2 LYS 65 HB2 0.04 0.02 0.20 -0.04 1.87 2.09 2k3dA2 LYS 65 HB3 0.02 -0.05 0.19 -0.04 1.79 1.90 2k3dA2 LYS 65 HG2 0.01 -0.03 -0.38 -0.04 1.46 1.01 2k3dA2 LYS 65 HG3 0.01 0.07 -0.24 -0.04 1.46 1.26 2k3dA2 LYS 65 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2k3dA2 LYS 65 HD3 0.00 0.07 -0.07 -0.04 1.68 1.64 2k3dA2 LYS 65 HE2 -0.00 -0.06 0.06 -0.04 2.99 2.95 2k3dA2 LYS 65 HE3 -0.01 -0.00 0.07 -0.04 2.99 3.00 2k3dA2 ASP 66 H 0.01 0.12 0.16 -0.55 8.40 8.14 2k3dA2 ASP 66 HA -0.06 0.07 0.42 -0.75 4.63 4.31 2k3dA2 ASP 66 HB2 0.00 0.01 0.17 -0.04 2.71 2.85 2k3dA2 ASP 66 HB3 -0.01 0.02 0.20 -0.04 2.70 2.87 2k3dA2 VAL 67 H -0.02 0.73 -0.90 -0.55 8.24 7.49 2k3dA2 VAL 67 HA -0.02 -0.12 0.15 -0.75 4.13 3.39 2k3dA2 VAL 67 HB -0.05 0.05 0.04 -0.04 2.12 2.11 2k3dA2 VAL 67 HG13 -0.61 -0.01 -0.02 -0.04 0.97 0.28 2k3dA2 VAL 67 HG23 -0.05 -0.02 -0.24 -0.04 0.95 0.59 2k3dA2 LYS 68 H 0.01 0.58 -0.29 -0.55 8.42 8.17 2k3dA2 LYS 68 HA 0.04 0.10 0.38 -0.75 4.32 4.09 2k3dA2 LYS 68 HB2 -0.00 -0.11 0.05 -0.04 1.87 1.77 2k3dA2 LYS 68 HB3 -0.00 0.02 -0.02 -0.04 1.79 1.75 2k3dA2 LYS 68 HG2 0.01 0.00 -0.11 -0.04 1.46 1.32 2k3dA2 LYS 68 HG3 0.00 -0.05 -0.04 -0.04 1.46 1.34 2k3dA2 LYS 68 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 2k3dA2 LYS 68 HD3 0.02 0.06 0.02 -0.04 1.68 1.74 2k3dA2 LYS 68 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 2k3dA2 LYS 68 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 2k3dA2 ILE 69 H -0.01 -0.06 -0.06 -0.55 8.25 7.58 2k3dA2 ILE 69 HA -0.34 0.24 0.82 -0.75 4.18 4.15 2k3dA2 ILE 69 HB -0.09 0.02 -0.18 -0.04 1.89 1.60 2k3dA2 ILE 69 HG12 -0.11 -0.03 -0.10 -0.04 1.49 1.20 2k3dA2 ILE 69 HG13 -0.21 0.05 -0.23 -0.04 1.21 0.78 2k3dA2 ILE 69 HG23 -0.04 -0.04 -0.09 -0.04 0.93 0.72 2k3dA2 ILE 69 HD13 -0.27 0.02 0.04 -0.04 0.88 0.63 2k3dA2 PHE 70 H -1.10 0.26 0.10 -0.55 8.34 7.05 2k3dA2 PHE 70 HA -0.02 0.36 1.11 -0.75 4.62 5.31 2k3dA2 PHE 70 HB2 -0.03 0.04 -0.05 -0.04 3.15 3.08 2k3dA2 PHE 70 HB3 -0.14 -0.05 -0.04 -0.04 3.06 2.79 2k3dA2 PHE 70 HD2 -0.15 0.02 -0.16 -0.04 7.28 6.95 2k3dA2 PHE 70 HE2 0.12 0.05 -0.03 -0.04 7.38 7.48 2k3dA2 PHE 70 HZ 0.16 0.07 -0.01 -0.04 7.32 7.50 2k3dA2 SER 71 H 0.11 0.54 0.34 -0.55 8.46 8.90 2k3dA2 SER 71 HA -0.02 0.19 0.88 -0.75 4.49 4.79 2k3dA2 SER 71 HB2 0.02 -0.05 0.01 -0.04 3.95 3.89 2k3dA2 SER 71 HB3 0.00 0.04 -0.02 -0.04 3.93 3.91 2k3dA2 SER 72 H -0.01 0.22 0.17 -0.55 8.46 8.30 2k3dA2 SER 72 HA 0.06 0.19 0.95 -0.75 4.49 4.94 2k3dA2 SER 72 HB2 -0.04 0.03 -0.03 -0.04 3.95 3.87 2k3dA2 SER 72 HB3 0.05 -0.02 -0.18 -0.04 3.93 3.75 2k3dA2 SER 73 H 0.07 0.29 0.21 -0.55 8.46 8.49 2k3dA2 SER 73 HA 0.03 0.15 0.56 -0.75 4.49 4.48 2k3dA2 SER 73 HB2 0.03 -0.11 0.27 -0.04 3.95 4.10 2k3dA2 SER 73 HB3 0.03 0.10 0.20 -0.04 3.93 4.22 2k3dA2 GLU 74 H 0.03 0.18 0.21 -0.55 8.60 8.48 2k3dA2 GLU 74 HA 0.04 0.15 0.43 -0.75 4.29 4.16 2k3dA2 GLU 74 HB2 0.02 0.05 0.18 -0.04 2.09 2.29 2k3dA2 GLU 74 HB3 0.02 -0.05 0.16 -0.04 1.99 2.08 2k3dA2 GLU 74 HG2 0.03 0.01 -0.15 -0.04 2.34 2.19 2k3dA2 GLU 74 HG3 0.03 0.04 0.07 -0.04 2.34 2.44 2k3dA2 GLU 75 H 0.03 0.09 -0.07 -0.55 8.60 8.10 2k3dA2 GLU 75 HA 0.03 0.14 0.46 -0.75 4.29 4.16 2k3dA2 GLU 75 HB2 0.03 0.04 -0.04 -0.04 2.09 2.07 2k3dA2 GLU 75 HB3 0.02 0.05 -0.05 -0.04 1.99 1.97 2k3dA2 GLU 75 HG2 0.02 -0.08 0.05 -0.04 2.34 2.29 2k3dA2 GLU 75 HG3 0.01 -0.00 0.00 -0.04 2.34 2.31 2k3dA2 LEU 76 H 0.06 0.00 -0.33 -0.55 8.37 7.56 2k3dA2 LEU 76 HA 0.09 0.10 0.51 -0.75 4.35 4.29 2k3dA2 LEU 76 HB2 0.10 -0.06 0.12 -0.04 1.64 1.76 2k3dA2 LEU 76 HB3 0.09 -0.10 0.12 -0.04 1.64 1.72 2k3dA2 LEU 76 HG 0.14 0.02 0.01 -0.04 1.64 1.78 2k3dA2 LEU 76 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.98 2k3dA2 LEU 76 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.96 2k3dA2 ASP 77 H 0.08 0.24 -0.51 -0.55 8.40 7.66 2k3dA2 ASP 77 HA 0.16 0.01 0.34 -0.75 4.63 4.39 2k3dA2 ASP 77 HB2 0.07 0.05 0.02 -0.04 2.71 2.81 2k3dA2 ASP 77 HB3 0.07 0.09 0.15 -0.04 2.70 2.98 2k3dA2 LYS 78 H 0.07 0.21 -0.22 -0.55 8.42 7.93 2k3dA2 LYS 78 HA 0.06 0.07 0.33 -0.75 4.32 4.02 2k3dA2 LYS 78 HB2 0.04 -0.00 -0.04 -0.04 1.87 1.82 2k3dA2 LYS 78 HB3 0.04 -0.03 0.08 -0.04 1.79 1.84 2k3dA2 LYS 78 HG2 0.05 0.07 0.09 -0.04 1.46 1.64 2k3dA2 LYS 78 HG3 0.05 -0.11 0.05 -0.04 1.46 1.41 2k3dA2 LYS 78 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.64 2k3dA2 LYS 78 HD3 0.03 -0.05 0.04 -0.04 1.68 1.66 2k3dA2 LYS 78 HE2 0.02 -0.08 0.03 -0.04 2.99 2.93 2k3dA2 LYS 78 HE3 0.03 -0.06 0.17 -0.04 2.99 3.08 2k3dA2 MET 79 H 0.08 0.09 -0.35 -0.55 8.47 7.75 2k3dA2 MET 79 HA 0.04 0.02 0.37 -0.75 4.52 4.20 2k3dA2 MET 79 HB2 0.10 0.04 0.09 -0.04 2.15 2.34 2k3dA2 MET 79 HB3 0.07 -0.05 -0.02 -0.04 2.03 1.99 2k3dA2 MET 79 HG2 0.03 0.00 0.01 -0.04 2.63 2.63 2k3dA2 MET 79 HG3 0.05 0.01 0.03 -0.04 2.56 2.60 2k3dA2 MET 79 HE3 0.03 0.00 -0.06 -0.04 2.10 2.03 2k3dA2 PHE 80 H 0.22 0.42 -0.29 -0.55 8.34 8.14 2k3dA2 PHE 80 HA 0.02 -0.02 0.50 -0.75 4.62 4.37 2k3dA2 PHE 80 HB2 0.07 -0.07 0.04 -0.04 3.15 3.15 2k3dA2 PHE 80 HB3 0.07 0.07 0.18 -0.04 3.06 3.34 2k3dA2 PHE 80 HD2 0.05 0.02 -0.11 -0.04 7.28 7.21 2k3dA2 PHE 80 HE2 0.03 -0.01 -0.11 -0.04 7.38 7.26 2k3dA2 PHE 80 HZ 0.05 -0.06 -0.09 -0.04 7.32 7.18 2k3dA2 GLN 81 H -0.37 0.13 0.30 -0.55 8.47 7.98 2k3dA2 GLN 81 HA -0.24 0.11 0.66 -0.75 4.36 4.13 2k3dA2 GLN 81 HB2 -0.10 0.03 0.00 -0.04 2.15 2.03 2k3dA2 GLN 81 HB3 -0.09 -0.09 0.16 -0.04 2.02 1.95 2k3dA2 GLN 81 HG2 -0.02 -0.05 0.01 -0.04 2.40 2.31 2k3dA2 GLN 81 HG3 -0.01 0.19 -0.81 -0.04 2.39 1.71 2k3dA2 GLN 81 HE21 0.02 0.05 0.06 -0.04 6.97 7.06 2k3dA2 GLN 81 HE22 0.01 -0.16 0.01 -0.04 7.69 7.51 2k3dA2 GLU 82 H -0.70 -0.00 0.12 -0.55 8.60 7.47 2k3dA2 GLU 82 HA -0.21 0.19 0.90 -0.75 4.29 4.42 2k3dA2 GLU 82 HB2 -0.16 -0.03 0.06 -0.04 2.09 1.93 2k3dA2 GLU 82 HB3 -0.22 0.30 0.38 -0.04 1.99 2.41 2k3dA2 GLU 82 HG2 -0.15 -0.10 -0.04 -0.04 2.34 2.00 2k3dA2 GLU 82 HG3 -0.12 -0.01 -0.03 -0.04 2.34 2.13 2k3dA2 PRO 83 HA 0.05 0.02 0.57 -0.51 4.44 4.58 2k3dA2 PRO 83 HB2 0.20 0.06 -0.01 -0.04 2.28 2.48 2k3dA2 PRO 83 HB3 0.30 0.00 -0.00 -0.04 2.02 2.28 2k3dA2 PRO 83 HG2 0.02 0.00 0.08 -0.04 2.03 2.09 2k3dA2 PRO 83 HG3 0.02 0.04 -0.02 -0.04 2.03 2.03 2k3dA2 PRO 83 HD2 -0.11 0.10 0.13 -0.04 3.68 3.75 2k3dA2 PRO 83 HD3 -0.27 0.20 -0.46 -0.04 3.65 3.08 2k3dA2 ARG 84 H -0.05 0.11 0.17 -0.55 8.46 8.13 2k3dA2 ARG 84 HA -0.02 0.15 0.51 -0.75 4.34 4.23 2k3dA2 ARG 84 HB2 0.03 -0.00 0.05 -0.04 1.90 1.94 2k3dA2 ARG 84 HB3 0.01 -0.17 0.11 -0.04 1.80 1.71 2k3dA2 ARG 84 HG2 -0.17 0.14 -0.09 -0.04 1.67 1.51 2k3dA2 ARG 84 HG3 -0.24 0.01 -0.02 -0.04 1.67 1.38 2k3dA2 ARG 84 HD2 -0.09 -0.12 -0.07 -0.04 3.22 2.90 2k3dA2 ARG 84 HD3 -0.08 0.05 -0.10 -0.04 3.22 3.06 2k3dA2 LYS 85 H 0.04 0.13 0.15 -0.55 8.42 8.19 2k3dA2 LYS 85 HA 0.12 0.20 0.59 -0.75 4.32 4.47 2k3dA2 LYS 85 HB2 0.05 -0.07 0.10 -0.04 1.87 1.91 2k3dA2 LYS 85 HB3 0.06 0.01 0.13 -0.04 1.79 1.95 2k3dA2 LYS 85 HG2 0.06 0.06 -0.00 -0.04 1.46 1.53 2k3dA2 LYS 85 HG3 0.04 0.01 0.01 -0.04 1.46 1.47 2k3dA2 LYS 85 HD2 0.02 0.04 0.01 -0.04 1.69 1.71 2k3dA2 LYS 85 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 2k3dA2 LYS 85 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 2k3dA2 LYS 85 HE3 0.04 -0.03 0.03 -0.04 2.99 2.99 2k3dA2 GLY 86 H 0.12 0.05 -0.19 -0.55 8.43 7.87 2k3dA2 GLY 86 HA2 0.19 0.19 0.28 -0.51 4.01 4.15 2k3dA2 GLY 86 HA3 0.13 0.14 0.61 -0.51 4.01 4.39 2k3dA2 TYR 87 H 0.24 0.32 0.14 -0.55 8.29 8.44 2k3dA2 TYR 87 HA 0.17 0.10 0.40 -0.75 4.56 4.48 2k3dA2 TYR 87 HB2 0.06 0.07 0.06 -0.04 3.06 3.21 2k3dA2 TYR 87 HB3 0.05 0.02 0.05 -0.04 2.98 3.06 2k3dA2 TYR 87 HD2 0.08 0.02 -0.17 -0.04 7.15 7.04 2k3dA2 TYR 87 HE2 0.03 0.03 0.00 -0.04 6.85 6.87 2k3dA2 ASP 88 H 0.16 0.05 -0.40 -0.55 8.40 7.66 2k3dA2 ASP 88 HA 0.06 0.15 0.52 -0.75 4.63 4.60 2k3dA2 ASP 88 HB2 0.09 -0.00 -0.02 -0.04 2.71 2.74 2k3dA2 ASP 88 HB3 0.07 0.06 -0.02 -0.04 2.70 2.77 2k3dA2 GLU 89 H 0.04 0.14 -0.35 -0.55 8.60 7.89 2k3dA2 GLU 89 HA 0.00 0.13 0.45 -0.75 4.29 4.11 2k3dA2 GLU 89 HB2 0.04 0.00 -0.00 -0.04 2.09 2.09 2k3dA2 GLU 89 HB3 0.01 -0.00 0.12 -0.04 1.99 2.08 2k3dA2 GLU 89 HG2 0.00 -0.06 0.03 -0.04 2.34 2.27 2k3dA2 GLU 89 HG3 -0.02 0.05 -0.10 -0.04 2.34 2.23 2k3dA2 ILE 90 H -0.08 0.32 -0.15 -0.55 8.25 7.80 2k3dA2 ILE 90 HA -0.18 0.08 0.33 -0.75 4.18 3.66 2k3dA2 ILE 90 HB -0.32 0.04 0.01 -0.04 1.89 1.58 2k3dA2 ILE 90 HG12 -0.20 -0.07 0.07 -0.04 1.49 1.25 2k3dA2 ILE 90 HG13 -0.41 0.07 -0.09 -0.04 1.21 0.74 2k3dA2 ILE 90 HG23 -0.12 0.01 0.02 -0.04 0.93 0.79 2k3dA2 ILE 90 HD13 -0.27 -0.01 -0.05 -0.04 0.88 0.51 2k3dA2 LEU 91 H -0.13 0.16 -0.78 -0.55 8.37 7.07 2k3dA2 LEU 91 HA -0.02 0.03 0.38 -0.75 4.35 3.98 2k3dA2 LEU 91 HB2 -0.00 0.18 0.03 -0.04 1.64 1.80 2k3dA2 LEU 91 HB3 0.02 -0.04 0.02 -0.04 1.64 1.59 2k3dA2 LEU 91 HG -0.22 0.12 0.10 -0.04 1.64 1.59 2k3dA2 LEU 91 HD13 0.06 -0.02 0.03 -0.04 0.93 0.96 2k3dA2 LEU 91 HD23 -0.20 -0.03 -0.04 -0.04 0.89 0.58 2k3dA2 GLU 92 H -0.01 0.36 -0.33 -0.55 8.60 8.08 2k3dA2 GLU 92 HA 0.04 0.03 0.21 -0.75 4.29 3.82 2k3dA2 GLU 92 HB2 0.01 -0.03 0.12 -0.04 2.09 2.14 2k3dA2 GLU 92 HB3 -0.02 0.10 0.01 -0.04 1.99 2.04 2k3dA2 GLU 92 HG2 -0.02 -0.00 -0.05 -0.04 2.34 2.22 2k3dA2 GLU 92 HG3 0.06 0.00 0.05 -0.04 2.34 2.42 2k3dA2 HIS 93 H 0.03 0.29 -0.94 -0.55 8.41 7.25 2k3dA2 HIS 93 HA -0.13 0.00 0.34 -0.75 4.63 4.09 2k3dA2 HIS 93 HB2 -0.27 0.03 0.11 -0.04 3.26 3.10 2k3dA2 HIS 93 HB3 -0.09 0.01 0.08 -0.04 3.20 3.16 2k3dA2 HIS 93 HD2 -0.14 0.01 0.02 -0.04 6.97 6.82 2k3dA2 HIS 93 HE1 -0.17 -0.04 -0.02 -0.04 7.75 7.48 2k3dA2 HIS 94 H 0.24 0.50 -0.23 -0.55 8.41 8.38 2k3dA2 HIS 94 HA 0.13 0.09 0.78 -0.75 4.63 4.88 2k3dA2 HIS 94 HB2 0.10 0.10 0.21 -0.04 3.26 3.63 2k3dA2 HIS 94 HB3 0.16 -0.13 0.16 -0.04 3.20 3.35 2k3dA2 HIS 94 HD2 0.18 -0.04 0.02 -0.04 6.97 7.08 2k3dA2 HIS 94 HE1 0.08 0.03 -0.04 -0.04 7.75 7.78 2k3dA2 HIS 95 H -0.14 0.41 -0.18 -0.55 8.41 7.96 2k3dA2 HIS 95 HA -0.07 0.20 0.44 -0.75 4.63 4.45 2k3dA2 HIS 95 HB2 -0.17 0.17 0.07 -0.04 3.26 3.29 2k3dA2 HIS 95 HB3 -0.27 -0.06 -0.01 -0.04 3.20 2.82 2k3dA2 HIS 95 HD2 -0.12 -0.06 0.02 -0.04 6.97 6.77 2k3dA2 HIS 95 HE1 -0.13 -0.06 0.01 -0.04 7.75 7.53 2k3dA2 HIS 96 H -0.14 -0.01 -0.46 -0.55 8.41 7.26 2k3dA2 HIS 96 HA 0.07 0.07 0.31 -0.75 4.63 4.32 2k3dA2 HIS 96 HB2 0.12 -0.16 0.11 -0.04 3.26 3.29 2k3dA2 HIS 96 HB3 0.08 0.04 0.01 -0.04 3.20 3.29 2k3dA2 HIS 96 HD2 0.04 -0.02 0.08 -0.04 6.97 7.02 2k3dA2 HIS 96 HE1 -0.03 0.00 0.01 -0.04 7.75 7.70 2k3dA2 HIS 97 H 0.31 0.05 -0.07 -0.55 8.41 8.16 2k3dA2 HIS 97 HA 0.07 0.05 0.39 -0.75 4.63 4.38 2k3dA2 HIS 97 HB2 0.08 -0.03 0.08 -0.04 3.26 3.35 2k3dA2 HIS 97 HB3 0.08 -0.02 0.05 -0.04 3.20 3.27 2k3dA2 HIS 97 HD2 0.04 -0.02 -0.17 -0.04 6.97 6.78 2k3dA2 HIS 97 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.71 2k3dA2 HIS 98 H 0.10 0.08 -0.39 -0.55 8.41 7.65 2k3dA2 HIS 98 HA -0.28 0.17 0.22 -0.75 4.63 3.99 2k3dA2 HIS 98 HB2 -0.22 0.13 -0.24 -0.04 3.26 2.89 2k3dA2 HIS 98 HB3 -0.00 -0.05 -0.11 -0.04 3.20 2.99 2k3dA2 HIS 98 HD2 -0.12 0.03 0.04 -0.04 6.97 6.87 2k3dA2 HIS 98 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.63