============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 12 0.900 27.444 9.341 6.830 -99.200 -91.000 PHE 28 1.000 16.686 -13.415 6.648 -99.200 -91.000 TYR 31 0.840 16.215 -7.229 -3.060 -99.200 -91.000 PHE 41 1.000 8.819 0.925 -5.886 -99.200 -91.000 PHE 46 1.000 23.920 -0.828 -11.189 -99.200 -91.000 PHE 55 1.000 21.129 -5.112 4.219 -99.200 -91.000 TYR 56 0.840 10.628 -5.820 1.050 -99.200 -91.000 PHE 60 1.000 12.387 -2.498 8.855 -99.200 -91.000 TRP 71 1.040 19.842 8.786 1.457 -99.200 -91.000 TRP6 71 1.020 18.135 7.160 1.882 -99.200 -91.000 PHE 82 1.000 7.754 4.937 -4.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1hA9 MET 1 HA 0.04 -0.02 0.10 -0.75 4.52 3.88 2k1hA9 MET 1 HB2 0.11 -0.06 0.13 -0.04 2.15 2.28 2k1hA9 MET 1 HB3 0.07 0.01 0.08 -0.04 2.03 2.15 2k1hA9 MET 1 HG2 0.07 -0.00 -0.00 -0.04 2.63 2.65 2k1hA9 MET 1 HG3 0.12 -0.01 -0.11 -0.04 2.56 2.53 2k1hA9 MET 1 HE3 0.05 0.00 0.01 -0.04 2.10 2.12 2k1hA9 GLU 2 H -0.02 0.28 0.07 -0.55 8.60 8.39 2k1hA9 GLU 2 HA -0.23 0.03 0.64 -0.75 4.29 3.98 2k1hA9 GLU 2 HB2 0.09 0.09 -0.20 -0.04 2.09 2.03 2k1hA9 GLU 2 HB3 -0.04 -0.01 -0.05 -0.04 1.99 1.85 2k1hA9 GLU 2 HG2 -0.24 0.15 -0.20 -0.04 2.34 2.01 2k1hA9 GLU 2 HG3 -0.30 -0.09 0.07 -0.04 2.34 1.98 2k1hA9 ILE 3 H -1.16 0.11 0.04 -0.55 8.25 6.69 2k1hA9 ILE 3 HA -0.20 0.02 0.32 -0.75 4.18 3.57 2k1hA9 ILE 3 HB -0.40 0.02 0.08 -0.04 1.89 1.55 2k1hA9 ILE 3 HG12 -0.15 0.02 -0.06 -0.04 1.49 1.26 2k1hA9 ILE 3 HG13 -1.07 -0.02 0.02 -0.04 1.21 0.10 2k1hA9 ILE 3 HG23 -0.07 0.01 -0.23 -0.04 0.93 0.60 2k1hA9 ILE 3 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.75 2k1hA9 ILE 4 H -0.08 0.30 0.44 -0.55 8.25 8.36 2k1hA9 ILE 4 HA -0.06 0.14 0.75 -0.75 4.18 4.25 2k1hA9 ILE 4 HB -0.03 0.08 0.13 -0.04 1.89 2.04 2k1hA9 ILE 4 HG12 -0.03 0.04 0.06 -0.04 1.49 1.51 2k1hA9 ILE 4 HG13 -0.05 0.15 0.26 -0.04 1.21 1.53 2k1hA9 ILE 4 HG23 -0.02 -0.02 -0.01 -0.04 0.93 0.84 2k1hA9 ILE 4 HD13 -0.01 -0.06 0.07 -0.04 0.88 0.85 2k1hA9 ALA 5 H -0.04 0.35 0.25 -0.55 8.40 8.42 2k1hA9 ALA 5 HA -0.02 0.06 0.42 -0.75 4.34 4.04 2k1hA9 ALA 5 HB3 -0.02 0.05 -0.03 -0.04 1.41 1.37 2k1hA9 ILE 6 H -0.02 0.20 0.15 -0.55 8.25 8.03 2k1hA9 ILE 6 HA -0.01 0.16 1.02 -0.75 4.18 4.60 2k1hA9 ILE 6 HB -0.03 -0.01 0.12 -0.04 1.89 1.93 2k1hA9 ILE 6 HG12 0.08 0.02 -0.11 -0.04 1.49 1.44 2k1hA9 ILE 6 HG13 0.02 -0.07 -0.18 -0.04 1.21 0.93 2k1hA9 ILE 6 HG23 -0.12 0.00 -0.20 -0.04 0.93 0.57 2k1hA9 ILE 6 HD13 0.09 0.00 -0.06 -0.04 0.88 0.87 2k1hA9 SER 7 H -0.05 0.83 0.39 -0.55 8.46 9.08 2k1hA9 SER 7 HA -0.07 0.10 0.91 -0.75 4.49 4.68 2k1hA9 SER 7 HB2 -0.06 -0.00 0.16 -0.04 3.95 4.01 2k1hA9 SER 7 HB3 -0.07 0.06 -0.00 -0.04 3.93 3.88 2k1hA9 GLU 8 H -0.10 0.16 0.18 -0.55 8.60 8.30 2k1hA9 GLU 8 HA -0.20 0.01 0.58 -0.75 4.29 3.93 2k1hA9 GLU 8 HB2 -0.11 0.14 0.10 -0.04 2.09 2.17 2k1hA9 GLU 8 HB3 -0.13 -0.02 0.12 -0.04 1.99 1.93 2k1hA9 GLU 8 HG2 -0.07 -0.05 0.18 -0.04 2.34 2.35 2k1hA9 GLU 8 HG3 -0.07 0.01 -0.05 -0.04 2.34 2.19 2k1hA9 THR 9 H -0.14 0.24 0.29 -0.55 8.28 8.11 2k1hA9 THR 9 HA -0.07 0.23 0.91 -0.75 4.39 4.70 2k1hA9 THR 9 HB -0.07 0.04 0.05 -0.04 4.32 4.31 2k1hA9 THR 9 HG23 -0.10 0.08 -0.08 -0.04 1.22 1.07 2k1hA9 PRO 10 HA -0.02 0.07 0.32 -0.51 4.44 4.30 2k1hA9 PRO 10 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.20 2k1hA9 PRO 10 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 2k1hA9 PRO 10 HG2 -0.03 0.02 0.07 -0.04 2.03 2.05 2k1hA9 PRO 10 HG3 -0.03 0.05 0.09 -0.04 2.03 2.11 2k1hA9 PRO 10 HD2 -0.04 0.07 0.17 -0.04 3.68 3.84 2k1hA9 PRO 10 HD3 -0.05 0.17 0.22 -0.04 3.65 3.95 2k1hA9 ASN 11 H -0.03 -0.12 -1.13 -0.55 8.53 6.70 2k1hA9 ASN 11 HA 0.09 0.11 0.68 -0.75 4.76 4.89 2k1hA9 ASN 11 HB2 -0.05 0.08 -0.04 -0.04 2.88 2.83 2k1hA9 ASN 11 HB3 -0.07 -0.20 0.11 -0.04 2.79 2.60 2k1hA9 ASN 11 HD21 -0.00 -0.01 -0.08 -0.04 7.03 6.90 2k1hA9 ASN 11 HD22 0.00 0.02 -0.07 -0.04 7.74 7.65 2k1hA9 HIS 12 H -0.04 -0.02 0.21 -0.55 8.41 8.02 2k1hA9 HIS 12 HA -0.04 0.27 0.94 -0.75 4.63 5.04 2k1hA9 HIS 12 HB2 0.01 0.05 0.06 -0.04 3.26 3.34 2k1hA9 HIS 12 HB3 -0.00 0.06 0.04 -0.04 3.20 3.25 2k1hA9 HIS 12 HD2 0.05 0.14 0.03 -0.04 6.97 7.15 2k1hA9 HIS 12 HE1 0.03 0.03 0.08 -0.04 7.75 7.84 2k1hA9 ASN 13 H -1.66 0.03 0.20 -0.55 8.53 6.55 2k1hA9 ASN 13 HA 0.11 0.15 0.53 -0.75 4.76 4.80 2k1hA9 ASN 13 HB2 0.04 0.15 0.04 -0.04 2.88 3.07 2k1hA9 ASN 13 HB3 -0.12 -0.02 0.09 -0.04 2.79 2.69 2k1hA9 ASN 13 HD21 0.05 -0.16 -0.27 -0.04 7.03 6.61 2k1hA9 ASN 13 HD22 -0.01 -0.11 0.01 -0.04 7.74 7.59 2k1hA9 THR 14 H -0.15 -0.01 -0.58 -0.55 8.28 6.99 2k1hA9 THR 14 HA 0.42 0.29 0.93 -0.75 4.39 5.27 2k1hA9 THR 14 HB -0.01 -0.11 -0.02 -0.04 4.32 4.13 2k1hA9 THR 14 HG23 0.13 0.05 -0.08 -0.04 1.22 1.28 2k1hA9 MET 15 H 0.26 0.31 0.23 -0.55 8.47 8.72 2k1hA9 MET 15 HA -0.37 0.11 0.77 -0.75 4.52 4.26 2k1hA9 MET 15 HB2 -2.72 -0.02 -0.27 -0.04 2.15 -0.90 2k1hA9 MET 15 HB3 -1.60 -0.02 -0.18 -0.04 2.03 0.19 2k1hA9 MET 15 HG2 -0.70 -0.04 -0.14 -0.04 2.63 1.71 2k1hA9 MET 15 HG3 -0.44 0.07 -0.12 -0.04 2.56 2.03 2k1hA9 MET 15 HE3 -0.66 0.00 -0.06 -0.04 2.10 1.34 2k1hA9 LYS 16 H -0.18 0.56 0.25 -0.55 8.42 8.50 2k1hA9 LYS 16 HA 0.10 0.19 0.95 -0.75 4.32 4.80 2k1hA9 LYS 16 HB2 -0.04 -0.04 0.04 -0.04 1.87 1.78 2k1hA9 LYS 16 HB3 -0.06 0.05 0.21 -0.04 1.79 1.95 2k1hA9 LYS 16 HG2 0.04 -0.01 -0.22 -0.04 1.46 1.23 2k1hA9 LYS 16 HG3 0.05 0.02 -0.03 -0.04 1.46 1.46 2k1hA9 LYS 16 HD2 -0.10 -0.01 -0.06 -0.04 1.69 1.48 2k1hA9 LYS 16 HD3 -0.22 -0.01 -0.08 -0.04 1.68 1.33 2k1hA9 LYS 16 HE2 -0.14 -0.01 -0.07 -0.04 2.99 2.73 2k1hA9 LYS 16 HE3 -0.10 0.02 -0.06 -0.04 2.99 2.81 2k1hA9 VAL 17 H 0.18 0.46 0.30 -0.55 8.24 8.62 2k1hA9 VAL 17 HA 0.07 0.12 0.97 -0.75 4.13 4.54 2k1hA9 VAL 17 HB 0.19 -0.00 0.22 -0.04 2.12 2.48 2k1hA9 VAL 17 HG13 0.08 0.00 -0.15 -0.04 0.97 0.86 2k1hA9 VAL 17 HG23 0.35 0.00 -0.12 -0.04 0.95 1.14 2k1hA9 SER 18 H 0.02 0.41 0.35 -0.55 8.46 8.70 2k1hA9 SER 18 HA 0.08 0.13 0.81 -0.75 4.49 4.75 2k1hA9 SER 18 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 2k1hA9 SER 18 HB3 0.01 0.01 0.07 -0.04 3.93 3.99 2k1hA9 LEU 19 H 0.05 0.51 0.39 -0.55 8.37 8.77 2k1hA9 LEU 19 HA -0.01 0.03 0.57 -0.75 4.35 4.18 2k1hA9 LEU 19 HB2 -0.05 0.22 -0.07 -0.04 1.64 1.70 2k1hA9 LEU 19 HB3 -0.04 -0.06 -0.32 -0.04 1.64 1.17 2k1hA9 LEU 19 HG 0.01 0.04 -0.60 -0.04 1.64 1.05 2k1hA9 LEU 19 HD13 -0.03 -0.02 -0.35 -0.04 0.93 0.48 2k1hA9 LEU 19 HD23 0.04 0.06 -0.16 -0.04 0.89 0.79 2k1hA9 SER 20 H -0.00 0.20 0.16 -0.55 8.46 8.27 2k1hA9 SER 20 HA 0.02 0.02 0.64 -0.75 4.49 4.42 2k1hA9 SER 20 HB2 0.01 -0.04 0.15 -0.04 3.95 4.03 2k1hA9 SER 20 HB3 0.01 0.10 0.27 -0.04 3.93 4.27 2k1hA9 GLU 21 H 0.03 0.19 0.22 -0.55 8.60 8.49 2k1hA9 GLU 21 HA 0.07 0.21 0.76 -0.75 4.29 4.58 2k1hA9 GLU 21 HB2 0.04 0.02 -0.05 -0.04 2.09 2.06 2k1hA9 GLU 21 HB3 0.20 -0.02 0.10 -0.04 1.99 2.23 2k1hA9 GLU 21 HG2 0.04 0.05 -0.51 -0.04 2.34 1.88 2k1hA9 GLU 21 HG3 0.08 -0.08 -0.23 -0.04 2.34 2.07 2k1hA9 PRO 22 HA 0.04 0.05 0.42 -0.51 4.44 4.44 2k1hA9 PRO 22 HB2 0.04 0.00 -0.07 -0.04 2.28 2.20 2k1hA9 PRO 22 HB3 0.03 -0.01 0.06 -0.04 2.02 2.07 2k1hA9 PRO 22 HG2 0.04 0.05 0.02 -0.04 2.03 2.09 2k1hA9 PRO 22 HG3 0.03 0.02 0.01 -0.04 2.03 2.05 2k1hA9 PRO 22 HD2 0.04 0.31 -0.28 -0.04 3.68 3.71 2k1hA9 PRO 22 HD3 0.03 -0.04 -0.06 -0.04 3.65 3.54 2k1hA9 ARG 23 H 0.06 0.20 0.19 -0.55 8.46 8.35 2k1hA9 ARG 23 HA 0.05 0.13 0.62 -0.75 4.34 4.39 2k1hA9 ARG 23 HB2 0.12 0.24 -0.31 -0.04 1.90 1.91 2k1hA9 ARG 23 HB3 0.13 -0.02 -0.14 -0.04 1.80 1.72 2k1hA9 ARG 23 HG2 0.05 -0.26 -0.10 -0.04 1.67 1.32 2k1hA9 ARG 23 HG3 0.04 0.08 0.06 -0.04 1.67 1.81 2k1hA9 ARG 23 HD2 0.04 0.08 -0.07 -0.04 3.22 3.22 2k1hA9 ARG 23 HD3 0.07 0.07 -0.12 -0.04 3.22 3.20 2k1hA9 GLN 24 H 0.03 0.24 0.11 -0.55 8.47 8.31 2k1hA9 GLN 24 HA 0.03 0.08 0.39 -0.75 4.36 4.10 2k1hA9 GLN 24 HB2 0.02 0.03 0.16 -0.04 2.15 2.32 2k1hA9 GLN 24 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 2k1hA9 GLN 24 HG2 0.02 0.02 -0.15 -0.04 2.40 2.25 2k1hA9 GLN 24 HG3 0.01 0.03 -0.01 -0.04 2.39 2.39 2k1hA9 GLN 24 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 2k1hA9 GLN 24 HE22 0.02 0.09 0.06 -0.04 7.69 7.82 2k1hA9 ASP 25 H 0.05 -0.05 -1.25 -0.55 8.40 6.60 2k1hA9 ASP 25 HA 0.03 0.19 0.70 -0.75 4.63 4.80 2k1hA9 ASP 25 HB2 0.02 0.04 -0.15 -0.04 2.71 2.58 2k1hA9 ASP 25 HB3 0.03 0.01 0.07 -0.04 2.70 2.76 2k1hA9 ASN 26 H 0.06 0.29 -0.05 -0.55 8.53 8.28 2k1hA9 ASN 26 HA 0.14 0.16 0.50 -0.75 4.76 4.80 2k1hA9 ASN 26 HB2 -0.00 -0.22 0.36 -0.04 2.88 2.97 2k1hA9 ASN 26 HB3 0.04 0.05 0.26 -0.04 2.79 3.09 2k1hA9 ASN 26 HD21 0.06 -0.01 0.12 -0.04 7.03 7.16 2k1hA9 ASN 26 HD22 0.05 0.01 -0.00 -0.04 7.74 7.76 2k1hA9 SER 27 H 0.08 0.86 -0.11 -0.55 8.46 8.75 2k1hA9 SER 27 HA 0.08 0.04 0.51 -0.75 4.49 4.37 2k1hA9 SER 27 HB2 -0.03 -0.04 0.02 -0.04 3.95 3.86 2k1hA9 SER 27 HB3 -0.03 0.07 0.04 -0.04 3.93 3.96 2k1hA9 PHE 28 H -0.24 0.09 0.19 -0.55 8.34 7.83 2k1hA9 PHE 28 HA 0.05 0.39 0.96 -0.75 4.62 5.26 2k1hA9 PHE 28 HB2 0.06 -0.01 0.01 -0.04 3.15 3.17 2k1hA9 PHE 28 HB3 0.02 -0.00 0.06 -0.04 3.06 3.10 2k1hA9 PHE 28 HD2 0.05 -0.00 -0.02 -0.04 7.28 7.27 2k1hA9 PHE 28 HE2 0.03 -0.00 0.04 -0.04 7.38 7.41 2k1hA9 PHE 28 HZ 0.03 0.00 0.04 -0.04 7.32 7.35 2k1hA9 THR 29 H 0.12 0.42 0.32 -0.55 8.28 8.59 2k1hA9 THR 29 HA 0.01 0.06 0.61 -0.75 4.39 4.31 2k1hA9 THR 29 HB 0.04 -0.00 -0.08 -0.04 4.32 4.24 2k1hA9 THR 29 HG23 -0.00 0.00 -0.03 -0.04 1.22 1.15 2k1hA9 THR 30 H -0.13 0.20 0.20 -0.55 8.28 8.00 2k1hA9 THR 30 HA -0.74 0.24 1.13 -0.75 4.39 4.28 2k1hA9 THR 30 HB -1.07 -0.01 0.11 -0.04 4.32 3.31 2k1hA9 THR 30 HG23 -0.08 -0.02 0.11 -0.04 1.22 1.18 2k1hA9 TYR 31 H -0.83 0.26 0.23 -0.55 8.29 7.41 2k1hA9 TYR 31 HA -0.09 0.19 0.76 -0.75 4.56 4.67 2k1hA9 TYR 31 HB2 -0.08 -0.02 -0.04 -0.04 3.06 2.88 2k1hA9 TYR 31 HB3 -0.07 0.08 -0.04 -0.04 2.98 2.91 2k1hA9 TYR 31 HD2 -0.06 0.01 -0.23 -0.04 7.15 6.83 2k1hA9 TYR 31 HE2 -0.04 0.00 -0.12 -0.04 6.85 6.65 2k1hA9 THR 32 H 0.07 0.22 0.04 -0.55 8.28 8.05 2k1hA9 THR 32 HA 0.06 0.02 0.48 -0.75 4.39 4.20 2k1hA9 THR 32 HB 0.01 0.05 -0.25 -0.04 4.32 4.09 2k1hA9 THR 32 HG23 0.00 0.02 0.01 -0.04 1.22 1.21 2k1hA9 ALA 33 H -0.06 0.18 -0.04 -0.55 8.40 7.92 2k1hA9 ALA 33 HA -0.68 0.04 0.35 -0.75 4.34 3.29 2k1hA9 ALA 33 HB3 -0.23 0.02 -0.08 -0.04 1.41 1.08 2k1hA9 ALA 34 H -0.56 0.19 0.10 -0.55 8.40 7.59 2k1hA9 ALA 34 HA -0.09 0.05 0.72 -0.75 4.34 4.27 2k1hA9 ALA 34 HB3 0.05 0.05 0.08 -0.04 1.41 1.56 2k1hA9 GLN 35 H -0.11 0.26 0.16 -0.55 8.47 8.25 2k1hA9 GLN 35 HA -0.08 0.12 0.67 -0.75 4.36 4.32 2k1hA9 GLN 35 HB2 -0.11 -0.01 -0.12 -0.04 2.15 1.86 2k1hA9 GLN 35 HB3 -0.09 0.05 -0.00 -0.04 2.02 1.94 2k1hA9 GLN 35 HG2 -0.11 0.10 -0.04 -0.04 2.40 2.32 2k1hA9 GLN 35 HG3 -0.15 -0.10 -0.84 -0.04 2.39 1.26 2k1hA9 GLN 35 HE21 -0.14 -0.03 -0.19 -0.04 6.97 6.57 2k1hA9 GLN 35 HE22 -0.10 -0.00 -0.09 -0.04 7.69 7.46 2k1hA9 GLU 36 H -0.06 0.16 0.12 -0.55 8.60 8.27 2k1hA9 GLU 36 HA -0.07 0.06 0.51 -0.75 4.29 4.03 2k1hA9 GLU 36 HB2 -0.05 0.02 0.12 -0.04 2.09 2.13 2k1hA9 GLU 36 HB3 -0.05 0.02 0.12 -0.04 1.99 2.03 2k1hA9 GLU 36 HG2 -0.05 0.04 -0.18 -0.04 2.34 2.10 2k1hA9 GLU 36 HG3 -0.06 -0.01 0.05 -0.04 2.34 2.29 2k1hA9 GLY 37 H -0.09 0.18 0.18 -0.55 8.43 8.16 2k1hA9 GLY 37 HA2 -0.08 0.01 0.34 -0.51 4.01 3.77 2k1hA9 GLY 37 HA3 -0.07 0.13 0.59 -0.51 4.01 4.15 2k1hA9 GLN 38 H -0.11 0.22 -0.68 -0.55 8.47 7.36 2k1hA9 GLN 38 HA -0.14 0.16 0.60 -0.75 4.36 4.23 2k1hA9 GLN 38 HB2 -0.13 0.07 -0.01 -0.04 2.15 2.05 2k1hA9 GLN 38 HB3 -0.16 0.02 -0.04 -0.04 2.02 1.79 2k1hA9 GLN 38 HG2 -0.13 -0.02 -0.11 -0.04 2.40 2.09 2k1hA9 GLN 38 HG3 -0.15 0.02 -0.07 -0.04 2.39 2.15 2k1hA9 GLN 38 HE21 -0.10 0.09 -0.45 -0.04 6.97 6.47 2k1hA9 GLN 38 HE22 -0.08 0.08 -0.19 -0.04 7.69 7.45 2k1hA9 PRO 39 HA -0.17 0.06 0.35 -0.51 4.44 4.17 2k1hA9 PRO 39 HB2 -0.11 -0.08 0.10 -0.04 2.28 2.15 2k1hA9 PRO 39 HB3 0.02 0.06 0.07 -0.04 2.02 2.12 2k1hA9 PRO 39 HG2 -0.32 0.04 0.04 -0.04 2.03 1.75 2k1hA9 PRO 39 HG3 -0.16 0.10 0.08 -0.04 2.03 2.01 2k1hA9 PRO 39 HD2 -0.22 0.09 0.17 -0.04 3.68 3.67 2k1hA9 PRO 39 HD3 -0.16 0.23 0.19 -0.04 3.65 3.87 2k1hA9 GLU 40 H -0.46 0.23 0.21 -0.55 8.60 8.04 2k1hA9 GLU 40 HA -0.22 0.11 0.54 -0.75 4.29 3.96 2k1hA9 GLU 40 HB2 -0.73 0.03 0.11 -0.04 2.09 1.46 2k1hA9 GLU 40 HB3 -0.35 0.01 0.07 -0.04 1.99 1.68 2k1hA9 GLU 40 HG2 -0.20 -0.01 0.06 -0.04 2.34 2.16 2k1hA9 GLU 40 HG3 -0.28 0.06 0.09 -0.04 2.34 2.16 2k1hA9 PHE 41 H -0.74 0.12 -0.20 -0.55 8.34 6.96 2k1hA9 PHE 41 HA -0.10 0.10 0.35 -0.75 4.62 4.22 2k1hA9 PHE 41 HB2 0.01 0.01 -0.10 -0.04 3.15 3.03 2k1hA9 PHE 41 HB3 0.06 0.04 -0.00 -0.04 3.06 3.12 2k1hA9 PHE 41 HD2 -0.37 -0.01 -0.03 -0.04 7.28 6.84 2k1hA9 PHE 41 HE2 -0.97 0.03 -0.08 -0.04 7.38 6.32 2k1hA9 PHE 41 HZ -0.17 0.13 -0.02 -0.04 7.32 7.21 2k1hA9 ILE 42 H -0.00 0.22 -0.64 -0.55 8.25 7.28 2k1hA9 ILE 42 HA 0.08 0.15 0.70 -0.75 4.18 4.36 2k1hA9 ILE 42 HB -0.02 0.16 -0.05 -0.04 1.89 1.94 2k1hA9 ILE 42 HG12 0.11 -0.10 -0.16 -0.04 1.49 1.30 2k1hA9 ILE 42 HG13 0.14 0.04 -0.10 -0.04 1.21 1.24 2k1hA9 ILE 42 HG23 0.12 -0.03 -0.10 -0.04 0.93 0.88 2k1hA9 ILE 42 HD13 0.21 0.02 -0.25 -0.04 0.88 0.82 2k1hA9 ASN 43 H -0.06 0.30 -0.03 -0.55 8.53 8.19 2k1hA9 ASN 43 HA 0.00 0.01 0.30 -0.75 4.76 4.32 2k1hA9 ASN 43 HB2 -0.08 0.06 0.14 -0.04 2.88 2.96 2k1hA9 ASN 43 HB3 -0.04 -0.05 0.04 -0.04 2.79 2.70 2k1hA9 ASN 43 HD21 -0.12 -0.10 -0.03 -0.04 7.03 6.74 2k1hA9 ASN 43 HD22 -0.13 0.25 -0.16 -0.04 7.74 7.66 2k1hA9 ARG 44 H -0.03 0.52 -0.18 -0.55 8.46 8.21 2k1hA9 ARG 44 HA -0.01 0.07 0.33 -0.75 4.34 3.97 2k1hA9 ARG 44 HB2 0.00 0.03 -0.10 -0.04 1.90 1.80 2k1hA9 ARG 44 HB3 -0.01 -0.04 -0.13 -0.04 1.80 1.58 2k1hA9 ARG 44 HG2 -0.08 0.02 0.06 -0.04 1.67 1.63 2k1hA9 ARG 44 HG3 -0.06 -0.00 -0.07 -0.04 1.67 1.50 2k1hA9 ARG 44 HD2 -0.02 0.07 -0.06 -0.04 3.22 3.17 2k1hA9 ARG 44 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.08 2k1hA9 LEU 45 H 0.02 0.17 -0.65 -0.55 8.37 7.37 2k1hA9 LEU 45 HA -0.06 0.03 0.40 -0.75 4.35 3.98 2k1hA9 LEU 45 HB2 0.03 0.23 0.07 -0.04 1.64 1.93 2k1hA9 LEU 45 HB3 -0.02 -0.03 -0.06 -0.04 1.64 1.48 2k1hA9 LEU 45 HG -0.14 -0.06 -0.02 -0.04 1.64 1.38 2k1hA9 LEU 45 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 2k1hA9 LEU 45 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 2k1hA9 PHE 46 H 0.15 0.30 -0.26 -0.55 8.34 7.99 2k1hA9 PHE 46 HA -0.03 0.10 0.42 -0.75 4.62 4.35 2k1hA9 PHE 46 HB2 -0.03 -0.08 0.03 -0.04 3.15 3.03 2k1hA9 PHE 46 HB3 -0.03 0.13 0.06 -0.04 3.06 3.17 2k1hA9 PHE 46 HD2 -0.02 0.03 -0.08 -0.04 7.28 7.17 2k1hA9 PHE 46 HE2 -0.02 0.02 -0.01 -0.04 7.38 7.33 2k1hA9 PHE 46 HZ -0.01 -0.00 0.00 -0.04 7.32 7.26 2k1hA9 GLU 47 H 0.03 0.24 -0.57 -0.55 8.60 7.76 2k1hA9 GLU 47 HA -0.09 0.01 0.37 -0.75 4.29 3.83 2k1hA9 GLU 47 HB2 -0.02 0.25 0.06 -0.04 2.09 2.33 2k1hA9 GLU 47 HB3 -0.03 -0.07 0.06 -0.04 1.99 1.92 2k1hA9 GLU 47 HG2 0.03 -0.05 -0.01 -0.04 2.34 2.27 2k1hA9 GLU 47 HG3 0.05 0.18 0.02 -0.04 2.34 2.55 2k1hA9 ILE 48 H -0.11 0.36 -0.65 -0.55 8.25 7.30 2k1hA9 ILE 48 HA -0.10 0.09 0.86 -0.75 4.18 4.27 2k1hA9 ILE 48 HB -0.06 0.00 -0.10 -0.04 1.89 1.68 2k1hA9 ILE 48 HG12 -0.06 -0.08 0.08 -0.04 1.49 1.39 2k1hA9 ILE 48 HG13 -0.05 -0.07 -0.02 -0.04 1.21 1.03 2k1hA9 ILE 48 HG23 -0.09 -0.02 0.02 -0.04 0.93 0.81 2k1hA9 ILE 48 HD13 -0.07 -0.05 -0.30 -0.04 0.88 0.41 2k1hA9 GLU 49 H -0.09 0.12 0.12 -0.55 8.60 8.20 2k1hA9 GLU 49 HA -0.13 0.11 0.53 -0.75 4.29 4.05 2k1hA9 GLU 49 HB2 -0.06 -0.01 0.02 -0.04 2.09 1.99 2k1hA9 GLU 49 HB3 -0.09 0.05 0.09 -0.04 1.99 2.00 2k1hA9 GLU 49 HG2 -0.05 -0.03 0.14 -0.04 2.34 2.36 2k1hA9 GLU 49 HG3 -0.03 -0.03 -0.16 -0.04 2.34 2.09 2k1hA9 GLY 50 H -0.05 0.25 0.10 -0.55 8.43 8.19 2k1hA9 GLY 50 HA2 -0.01 -0.07 0.36 -0.51 4.01 3.79 2k1hA9 GLY 50 HA3 -0.03 0.17 0.69 -0.51 4.01 4.33 2k1hA9 VAL 51 H -0.05 0.33 -0.03 -0.55 8.24 7.94 2k1hA9 VAL 51 HA -0.02 0.13 0.57 -0.75 4.13 4.06 2k1hA9 VAL 51 HB -0.06 0.02 0.04 -0.04 2.12 2.08 2k1hA9 VAL 51 HG13 0.03 -0.00 -0.07 -0.04 0.97 0.89 2k1hA9 VAL 51 HG23 0.01 0.00 -0.18 -0.04 0.95 0.74 2k1hA9 LYS 52 H 0.03 0.52 0.43 -0.55 8.42 8.84 2k1hA9 LYS 52 HA 0.04 0.13 0.76 -0.75 4.32 4.49 2k1hA9 LYS 52 HB2 0.04 -0.02 0.02 -0.04 1.87 1.88 2k1hA9 LYS 52 HB3 0.06 -0.03 0.05 -0.04 1.79 1.83 2k1hA9 LYS 52 HG2 0.04 0.01 -0.18 -0.04 1.46 1.29 2k1hA9 LYS 52 HG3 0.04 0.01 0.04 -0.04 1.46 1.51 2k1hA9 LYS 52 HD2 0.05 -0.03 -0.04 -0.04 1.69 1.63 2k1hA9 LYS 52 HD3 0.07 -0.02 -0.07 -0.04 1.68 1.62 2k1hA9 LYS 52 HE2 0.05 0.01 -0.05 -0.04 2.99 2.96 2k1hA9 LYS 52 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 2k1hA9 SER 53 H 0.03 0.30 0.29 -0.55 8.46 8.54 2k1hA9 SER 53 HA -0.07 0.14 0.41 -0.75 4.49 4.22 2k1hA9 SER 53 HB2 -0.29 -0.00 0.07 -0.04 3.95 3.69 2k1hA9 SER 53 HB3 -0.05 0.16 -0.19 -0.04 3.93 3.82 2k1hA9 ILE 54 H -0.34 0.25 0.23 -0.55 8.25 7.83 2k1hA9 ILE 54 HA -0.03 0.18 1.04 -0.75 4.18 4.62 2k1hA9 ILE 54 HB -0.09 0.06 0.12 -0.04 1.89 1.94 2k1hA9 ILE 54 HG12 0.04 -0.01 -0.04 -0.04 1.49 1.44 2k1hA9 ILE 54 HG13 0.00 0.10 -0.32 -0.04 1.21 0.95 2k1hA9 ILE 54 HG23 0.09 0.01 -0.05 -0.04 0.93 0.94 2k1hA9 ILE 54 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 2k1hA9 PHE 55 H 0.16 0.49 0.34 -0.55 8.34 8.78 2k1hA9 PHE 55 HA -0.09 0.23 0.97 -0.75 4.62 4.97 2k1hA9 PHE 55 HB2 0.04 -0.05 0.19 -0.04 3.15 3.28 2k1hA9 PHE 55 HB3 0.01 0.02 -0.01 -0.04 3.06 3.04 2k1hA9 PHE 55 HD2 0.04 0.06 -0.10 -0.04 7.28 7.24 2k1hA9 PHE 55 HE2 0.03 -0.01 -0.13 -0.04 7.38 7.23 2k1hA9 PHE 55 HZ 0.02 -0.00 -0.10 -0.04 7.32 7.20 2k1hA9 TYR 56 H 0.05 0.50 0.32 -0.55 8.29 8.62 2k1hA9 TYR 56 HA -0.04 0.14 1.01 -0.75 4.56 4.91 2k1hA9 TYR 56 HB2 0.09 -0.06 -0.05 -0.04 3.06 2.99 2k1hA9 TYR 56 HB3 0.04 0.03 0.17 -0.04 2.98 3.18 2k1hA9 TYR 56 HD2 0.05 0.00 -0.14 -0.04 7.15 7.02 2k1hA9 TYR 56 HE2 0.02 -0.03 -0.10 -0.04 6.85 6.70 2k1hA9 VAL 57 H -0.77 0.47 0.24 -0.55 8.24 7.62 2k1hA9 VAL 57 HA -0.24 0.25 0.48 -0.75 4.13 3.86 2k1hA9 VAL 57 HB -0.01 0.05 -0.17 -0.04 2.12 1.95 2k1hA9 VAL 57 HG13 -0.47 -0.03 -0.15 -0.04 0.97 0.27 2k1hA9 VAL 57 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 2k1hA9 LEU 58 H -0.16 0.26 0.15 -0.55 8.37 8.08 2k1hA9 LEU 58 HA -0.06 0.03 0.42 -0.75 4.35 3.98 2k1hA9 LEU 58 HB2 0.02 0.02 -0.10 -0.04 1.64 1.53 2k1hA9 LEU 58 HB3 -0.11 0.06 0.24 -0.04 1.64 1.80 2k1hA9 LEU 58 HG 0.08 0.02 0.12 -0.04 1.64 1.82 2k1hA9 LEU 58 HD13 0.05 0.01 0.06 -0.04 0.93 1.01 2k1hA9 LEU 58 HD23 0.25 0.01 0.02 -0.04 0.89 1.13 2k1hA9 ASP 59 H 0.07 0.09 0.23 -0.55 8.40 8.24 2k1hA9 ASP 59 HA -0.07 0.21 0.80 -0.75 4.63 4.82 2k1hA9 ASP 59 HB2 0.09 -0.03 0.13 -0.04 2.71 2.85 2k1hA9 ASP 59 HB3 0.04 0.14 0.34 -0.04 2.70 3.19 2k1hA9 PHE 60 H -0.48 0.50 0.12 -0.55 8.34 7.92 2k1hA9 PHE 60 HA -0.03 0.23 0.85 -0.75 4.62 4.93 2k1hA9 PHE 60 HB2 -0.01 -0.00 0.04 -0.04 3.15 3.14 2k1hA9 PHE 60 HB3 -0.03 -0.03 -0.11 -0.04 3.06 2.85 2k1hA9 PHE 60 HD2 -0.02 -0.08 -0.20 -0.04 7.28 6.94 2k1hA9 PHE 60 HE2 -0.03 -0.04 -0.10 -0.04 7.38 7.17 2k1hA9 PHE 60 HZ -0.03 -0.02 -0.10 -0.04 7.32 7.13 2k1hA9 ILE 61 H 0.19 0.35 0.30 -0.55 8.25 8.54 2k1hA9 ILE 61 HA -0.03 0.26 1.04 -0.75 4.18 4.70 2k1hA9 ILE 61 HB 0.17 0.03 0.05 -0.04 1.89 2.10 2k1hA9 ILE 61 HG12 0.14 0.10 0.14 -0.04 1.49 1.83 2k1hA9 ILE 61 HG13 0.21 -0.09 -0.01 -0.04 1.21 1.28 2k1hA9 ILE 61 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.80 2k1hA9 ILE 61 HD13 0.18 -0.01 -0.09 -0.04 0.88 0.92 2k1hA9 SER 62 H 0.21 0.53 0.32 -0.55 8.46 8.98 2k1hA9 SER 62 HA 0.26 0.20 1.01 -0.75 4.49 5.20 2k1hA9 SER 62 HB2 0.25 -0.03 0.14 -0.04 3.95 4.26 2k1hA9 SER 62 HB3 0.18 0.01 -0.02 -0.04 3.93 4.06 2k1hA9 ILE 63 H 0.38 0.32 0.24 -0.55 8.25 8.64 2k1hA9 ILE 63 HA 0.16 0.13 1.00 -0.75 4.18 4.72 2k1hA9 ILE 63 HB 0.18 -0.02 0.17 -0.04 1.89 2.17 2k1hA9 ILE 63 HG12 0.08 0.03 -0.07 -0.04 1.49 1.49 2k1hA9 ILE 63 HG13 0.23 -0.07 -0.21 -0.04 1.21 1.12 2k1hA9 ILE 63 HG23 -0.14 0.01 -0.13 -0.04 0.93 0.63 2k1hA9 ILE 63 HD13 -0.06 0.01 -0.04 -0.04 0.88 0.75 2k1hA9 ASP 64 H 0.14 0.54 0.37 -0.55 8.40 8.90 2k1hA9 ASP 64 HA 0.16 0.11 0.84 -0.75 4.63 4.98 2k1hA9 ASP 64 HB2 0.25 0.00 -0.01 -0.04 2.71 2.90 2k1hA9 ASP 64 HB3 0.14 -0.06 0.20 -0.04 2.70 2.94 2k1hA9 LYS 65 H 0.11 0.29 0.18 -0.55 8.42 8.45 2k1hA9 LYS 65 HA 0.02 0.18 0.79 -0.75 4.32 4.56 2k1hA9 LYS 65 HB2 0.08 0.20 -0.00 -0.04 1.87 2.10 2k1hA9 LYS 65 HB3 -0.02 -0.12 -0.13 -0.04 1.79 1.47 2k1hA9 LYS 65 HG2 -0.06 0.07 -0.60 -0.04 1.46 0.82 2k1hA9 LYS 65 HG3 0.01 0.11 -0.34 -0.04 1.46 1.20 2k1hA9 LYS 65 HD2 -0.71 -0.02 -0.16 -0.04 1.69 0.76 2k1hA9 LYS 65 HD3 -0.36 -0.04 -0.18 -0.04 1.68 1.07 2k1hA9 LYS 65 HE2 -0.12 -0.06 -0.17 -0.04 2.99 2.60 2k1hA9 LYS 65 HE3 -0.22 0.02 -0.09 -0.04 2.99 2.65 2k1hA9 GLU 66 H 0.03 0.47 0.23 -0.55 8.60 8.78 2k1hA9 GLU 66 HA 0.06 0.09 0.45 -0.75 4.29 4.14 2k1hA9 GLU 66 HB2 0.03 0.16 0.20 -0.04 2.09 2.43 2k1hA9 GLU 66 HB3 0.03 -0.05 0.11 -0.04 1.99 2.04 2k1hA9 GLU 66 HG2 0.05 -0.26 0.16 -0.04 2.34 2.26 2k1hA9 GLU 66 HG3 0.05 0.07 0.18 -0.04 2.34 2.60 2k1hA9 ASP 67 H 0.09 0.15 0.22 -0.55 8.40 8.31 2k1hA9 ASP 67 HA 0.24 0.12 0.52 -0.75 4.63 4.75 2k1hA9 ASP 67 HB2 0.19 -0.00 0.17 -0.04 2.71 3.03 2k1hA9 ASP 67 HB3 0.09 0.00 0.08 -0.04 2.70 2.84 2k1hA9 ASN 68 H 0.06 -0.04 -0.26 -0.55 8.53 7.75 2k1hA9 ASN 68 HA 0.06 0.15 0.53 -0.75 4.76 4.74 2k1hA9 ASN 68 HB2 0.03 -0.04 0.05 -0.04 2.88 2.89 2k1hA9 ASN 68 HB3 0.03 -0.02 -0.04 -0.04 2.79 2.72 2k1hA9 ASN 68 HD21 0.02 -0.02 0.02 -0.04 7.03 7.02 2k1hA9 ASN 68 HD22 0.02 0.00 0.03 -0.04 7.74 7.75 2k1hA9 ALA 69 H 0.07 0.21 -0.61 -0.55 8.40 7.52 2k1hA9 ALA 69 HA 0.02 0.13 0.57 -0.75 4.34 4.31 2k1hA9 ALA 69 HB3 0.01 -0.03 -0.02 -0.04 1.41 1.34 2k1hA9 ASN 70 H 0.03 0.20 0.10 -0.55 8.53 8.31 2k1hA9 ASN 70 HA 0.23 0.19 0.78 -0.75 4.76 5.20 2k1hA9 ASN 70 HB2 0.11 -0.15 0.03 -0.04 2.88 2.83 2k1hA9 ASN 70 HB3 0.10 0.19 -0.08 -0.04 2.79 2.96 2k1hA9 ASN 70 HD21 0.03 0.03 0.02 -0.04 7.03 7.07 2k1hA9 ASN 70 HD22 0.05 0.05 -0.03 -0.04 7.74 7.76 2k1hA9 TRP 71 H 0.62 0.33 0.08 -0.55 7.97 8.45 2k1hA9 TRP 71 HA 0.03 0.06 0.35 -0.75 4.62 4.31 2k1hA9 TRP 71 HB2 0.02 0.05 0.04 -0.04 3.23 3.30 2k1hA9 TRP 71 HB3 0.03 0.01 0.01 -0.04 3.23 3.23 2k1hA9 TRP 71 HD1 0.01 -0.04 -0.04 -0.04 7.22 7.12 2k1hA9 TRP 71 HE1 -0.01 0.43 -0.31 -0.04 10.20 10.27 2k1hA9 TRP 71 HE3 0.04 -0.03 -0.08 -0.04 7.59 7.49 2k1hA9 TRP 71 HZ2 0.03 0.07 0.18 -0.04 7.44 7.68 2k1hA9 TRP 71 HZ3 0.05 -0.00 -0.12 -0.04 7.13 7.02 2k1hA9 TRP 71 HH2 0.06 0.10 0.08 -0.04 7.19 7.39 2k1hA9 ASN 72 H 0.20 0.07 -0.52 -0.55 8.53 7.73 2k1hA9 ASN 72 HA 0.12 0.08 0.35 -0.75 4.76 4.56 2k1hA9 ASN 72 HB2 0.08 0.02 -0.01 -0.04 2.88 2.93 2k1hA9 ASN 72 HB3 0.07 0.06 0.02 -0.04 2.79 2.89 2k1hA9 ASN 72 HD21 0.06 0.03 -0.00 -0.04 7.03 7.08 2k1hA9 ASN 72 HD22 0.06 0.03 0.01 -0.04 7.74 7.80 2k1hA9 GLU 73 H 0.07 0.38 -0.26 -0.55 8.60 8.25 2k1hA9 GLU 73 HA 0.03 0.11 0.51 -0.75 4.29 4.19 2k1hA9 GLU 73 HB2 -0.00 0.08 0.11 -0.04 2.09 2.23 2k1hA9 GLU 73 HB3 -0.00 0.02 0.02 -0.04 1.99 1.98 2k1hA9 GLU 73 HG2 0.04 -0.10 0.02 -0.04 2.34 2.26 2k1hA9 GLU 73 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 2k1hA9 LEU 74 H 0.01 0.16 -0.18 -0.55 8.37 7.82 2k1hA9 LEU 74 HA -0.02 0.08 0.44 -0.75 4.35 4.09 2k1hA9 LEU 74 HB2 -0.09 0.07 0.13 -0.04 1.64 1.71 2k1hA9 LEU 74 HB3 -0.09 -0.04 -0.05 -0.04 1.64 1.42 2k1hA9 LEU 74 HG -0.13 0.05 -0.05 -0.04 1.64 1.46 2k1hA9 LEU 74 HD13 -0.13 0.02 -0.08 -0.04 0.93 0.70 2k1hA9 LEU 74 HD23 -0.54 -0.00 -0.07 -0.04 0.89 0.23 2k1hA9 LEU 75 H 0.10 0.56 -0.18 -0.55 8.37 8.30 2k1hA9 LEU 75 HA 0.13 -0.05 0.33 -0.75 4.35 4.00 2k1hA9 LEU 75 HB2 0.10 0.22 0.13 -0.04 1.64 2.05 2k1hA9 LEU 75 HB3 0.08 -0.00 -0.02 -0.04 1.64 1.65 2k1hA9 LEU 75 HG 0.12 -0.05 0.01 -0.04 1.64 1.67 2k1hA9 LEU 75 HD13 0.20 -0.04 -0.09 -0.04 0.93 0.96 2k1hA9 LEU 75 HD23 0.08 -0.00 -0.01 -0.04 0.89 0.91 2k1hA9 PRO 76 HA 0.06 0.03 0.35 -0.51 4.44 4.36 2k1hA9 PRO 76 HB2 0.03 0.03 -0.05 -0.04 2.28 2.25 2k1hA9 PRO 76 HB3 0.04 -0.01 0.07 -0.04 2.02 2.09 2k1hA9 PRO 76 HG2 0.03 0.23 0.03 -0.04 2.03 2.28 2k1hA9 PRO 76 HG3 0.03 0.01 0.07 -0.04 2.03 2.10 2k1hA9 PRO 76 HD2 0.06 0.02 -0.55 -0.04 3.68 3.17 2k1hA9 PRO 76 HD3 0.06 0.12 0.10 -0.04 3.65 3.88 2k1hA9 GLN 77 H 0.04 0.31 -0.51 -0.55 8.47 7.77 2k1hA9 GLN 77 HA 0.02 0.07 0.54 -0.75 4.36 4.24 2k1hA9 GLN 77 HB2 0.01 0.03 0.20 -0.04 2.15 2.36 2k1hA9 GLN 77 HB3 0.00 -0.05 -0.01 -0.04 2.02 1.92 2k1hA9 GLN 77 HG2 0.00 -0.04 -0.01 -0.04 2.40 2.31 2k1hA9 GLN 77 HG3 0.01 0.19 0.07 -0.04 2.39 2.62 2k1hA9 GLN 77 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.86 2k1hA9 GLN 77 HE22 -0.03 -0.05 -0.13 -0.04 7.69 7.44 2k1hA9 ILE 78 H 0.08 0.83 0.12 -0.55 8.25 8.72 2k1hA9 ILE 78 HA 0.10 0.03 0.47 -0.75 4.18 4.03 2k1hA9 ILE 78 HB 0.38 -0.04 0.00 -0.04 1.89 2.19 2k1hA9 ILE 78 HG12 0.15 0.27 0.10 -0.04 1.49 1.96 2k1hA9 ILE 78 HG13 0.26 0.01 -0.11 -0.04 1.21 1.32 2k1hA9 ILE 78 HG23 0.08 0.02 -0.03 -0.04 0.93 0.96 2k1hA9 ILE 78 HD13 0.18 -0.03 -0.12 -0.04 0.88 0.87 2k1hA9 GLU 79 H 0.16 0.68 -0.01 -0.55 8.60 8.89 2k1hA9 GLU 79 HA 0.31 -0.02 0.35 -0.75 4.29 4.17 2k1hA9 GLU 79 HB2 0.12 0.06 0.10 -0.04 2.09 2.32 2k1hA9 GLU 79 HB3 0.10 0.04 0.04 -0.04 1.99 2.13 2k1hA9 GLU 79 HG2 0.10 -0.01 -0.16 -0.04 2.34 2.23 2k1hA9 GLU 79 HG3 0.10 -0.03 0.04 -0.04 2.34 2.41 2k1hA9 ASN 80 H 0.10 0.29 -0.69 -0.55 8.53 7.68 2k1hA9 ASN 80 HA 0.07 0.02 0.42 -0.75 4.76 4.52 2k1hA9 ASN 80 HB2 0.02 0.23 0.11 -0.04 2.88 3.20 2k1hA9 ASN 80 HB3 0.01 -0.07 0.03 -0.04 2.79 2.72 2k1hA9 ASN 80 HD21 0.03 -0.09 0.05 -0.04 7.03 6.98 2k1hA9 ASN 80 HD22 0.02 -0.08 0.07 -0.04 7.74 7.70 2k1hA9 THR 81 H 0.04 0.35 -0.23 -0.55 8.28 7.89 2k1hA9 THR 81 HA -0.14 0.02 0.36 -0.75 4.39 3.88 2k1hA9 THR 81 HB -0.35 0.09 0.13 -0.04 4.32 4.15 2k1hA9 THR 81 HG23 -0.73 -0.04 -0.14 -0.04 1.22 0.26 2k1hA9 PHE 82 H 0.18 0.37 -0.17 -0.55 8.34 8.17 2k1hA9 PHE 82 HA 0.20 0.07 0.47 -0.75 4.62 4.61 2k1hA9 PHE 82 HB2 0.10 0.11 0.09 -0.04 3.15 3.40 2k1hA9 PHE 82 HB3 0.09 0.01 0.06 -0.04 3.06 3.18 2k1hA9 PHE 82 HD2 0.12 0.17 0.04 -0.04 7.28 7.56 2k1hA9 PHE 82 HE2 -0.21 0.05 -0.13 -0.04 7.38 7.05 2k1hA9 PHE 82 HZ -0.32 -0.01 -0.09 -0.04 7.32 6.86 2k1hA9 ALA 83 H 0.18 0.34 -0.28 -0.55 8.40 8.09 2k1hA9 ALA 83 HA 0.11 0.02 0.44 -0.75 4.34 4.15 2k1hA9 ALA 83 HB3 0.07 0.03 0.12 -0.04 1.41 1.59 2k1hA9 LYS 84 H 0.03 0.60 -0.08 -0.55 8.42 8.42 2k1hA9 LYS 84 HA 0.02 0.10 0.53 -0.75 4.32 4.22 2k1hA9 LYS 84 HB2 -0.02 0.09 0.09 -0.04 1.87 1.98 2k1hA9 LYS 84 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.73 2k1hA9 LYS 84 HG2 -0.01 -0.06 0.00 -0.04 1.46 1.35 2k1hA9 LYS 84 HG3 0.00 -0.00 0.02 -0.04 1.46 1.43 2k1hA9 LYS 84 HD2 0.02 -0.03 -0.31 -0.04 1.69 1.33 2k1hA9 LYS 84 HD3 0.02 0.25 0.08 -0.04 1.68 1.98 2k1hA9 LYS 84 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2k1hA9 LYS 84 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 2k1hA9 SER 85 H 0.04 0.11 -0.65 -0.55 8.46 7.41 2k1hA9 SER 85 HA -0.01 -0.04 0.41 -0.75 4.49 4.09 2k1hA9 SER 85 HB2 0.03 0.09 0.18 -0.04 3.95 4.21 2k1hA9 SER 85 HB3 0.15 0.16 0.18 -0.04 3.93 4.38 2k1hA9 ASN 86 H 0.07 0.29 -0.27 -0.55 8.53 8.07 2k1hA9 ASN 86 HA 0.05 0.02 0.16 -0.75 4.76 4.24 2k1hA9 ASN 86 HB2 0.06 0.03 0.07 -0.04 2.88 3.00 2k1hA9 ASN 86 HB3 0.04 0.09 0.04 -0.04 2.79 2.93 2k1hA9 ASN 86 HD21 0.03 0.02 0.03 -0.04 7.03 7.07 2k1hA9 ASN 86 HD22 0.03 -0.05 0.02 -0.04 7.74 7.69