============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 4 1.000 -18.004 -75.982 34.918 -99.200 -91.000 PHE 10 1.000 -10.393 -86.923 47.890 -99.200 -91.000 PHE 15 1.000 2.928 -98.526 55.655 -99.200 -91.000 TRP 45 1.040 6.486 -87.697 53.180 -99.200 -91.000 TRP6 45 1.020 7.983 -88.052 54.970 -99.200 -91.000 HIS 59 0.900 -9.200 -78.403 53.805 -99.200 -91.000 TYR 65 0.840 -7.155 -81.883 55.323 -99.200 -91.000 HIS 66 0.900 -4.495 -83.715 59.527 -99.200 -91.000 PHE 68 1.000 0.106 -77.084 61.347 -99.200 -91.000 PHE 90 1.000 1.304 -82.377 59.912 -99.200 -91.000 PHE 91 1.000 9.070 -81.953 55.828 -99.200 -91.000 PHE 106 1.000 9.491 -83.778 51.318 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kfdH1 ALA 21 HA -0.04 -0.05 0.17 -0.75 4.34 3.66 3kfdH1 ALA 21 HB3 -0.04 -0.02 0.02 -0.04 1.41 1.33 3kfdH1 VAL 22 H -0.12 0.19 0.13 -0.55 8.24 7.90 3kfdH1 VAL 22 HA -0.18 0.16 0.79 -0.75 4.13 4.15 3kfdH1 VAL 22 HB -0.26 -0.05 -0.01 -0.04 2.12 1.76 3kfdH1 VAL 22 HG13 -0.80 -0.02 -0.21 -0.04 0.97 -0.10 3kfdH1 VAL 22 HG23 -0.10 0.01 -0.14 -0.04 0.95 0.67 3kfdH1 LYS 23 H -0.25 0.00 0.13 -0.55 8.42 7.75 3kfdH1 LYS 23 HA -0.18 0.16 0.92 -0.75 4.32 4.47 3kfdH1 LYS 23 HB2 -0.06 0.09 -0.02 -0.04 1.87 1.83 3kfdH1 LYS 23 HB3 -0.09 -0.00 -0.02 -0.04 1.79 1.64 3kfdH1 LYS 23 HG2 -0.07 0.00 0.04 -0.04 1.46 1.39 3kfdH1 LYS 23 HG3 -0.05 -0.02 -0.02 -0.04 1.46 1.33 3kfdH1 LYS 23 HD2 -0.08 0.04 0.03 -0.04 1.69 1.64 3kfdH1 LYS 23 HD3 -0.16 0.00 0.23 -0.04 1.68 1.72 3kfdH1 LYS 23 HE2 -0.06 -0.00 0.09 -0.04 2.99 2.99 3kfdH1 LYS 23 HE3 -0.04 -0.02 0.04 -0.04 2.99 2.93 3kfdH1 PHE 24 H -0.02 0.20 0.19 -0.55 8.34 8.16 3kfdH1 PHE 24 HA 0.00 0.20 0.98 -0.75 4.62 5.05 3kfdH1 PHE 24 HB2 0.00 -0.03 0.09 -0.04 3.15 3.17 3kfdH1 PHE 24 HB3 0.00 0.09 0.05 -0.04 3.06 3.16 3kfdH1 PHE 24 HD2 0.00 0.04 0.01 -0.04 7.28 7.30 3kfdH1 PHE 24 HE2 0.00 -0.02 -0.04 -0.04 7.38 7.28 3kfdH1 PHE 24 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.20 3kfdH1 PRO 25 HA 0.07 0.16 0.42 -0.51 4.44 4.58 3kfdH1 PRO 25 HB2 0.06 -0.03 -0.12 -0.04 2.28 2.15 3kfdH1 PRO 25 HB3 0.07 0.05 -0.25 -0.04 2.02 1.85 3kfdH1 PRO 25 HG2 0.06 -0.07 -0.04 -0.04 2.03 1.95 3kfdH1 PRO 25 HG3 0.07 0.12 -0.03 -0.04 2.03 2.15 3kfdH1 PRO 25 HD2 0.32 0.04 0.24 -0.04 3.68 4.23 3kfdH1 PRO 25 HD3 0.16 0.13 0.11 -0.04 3.65 4.00 3kfdH1 GLN 26 H 0.04 0.22 0.18 -0.55 8.47 8.37 3kfdH1 GLN 26 HA 0.04 0.16 0.92 -0.75 4.36 4.73 3kfdH1 GLN 26 HB2 0.02 -0.10 0.03 -0.04 2.15 2.05 3kfdH1 GLN 26 HB3 0.03 0.11 -0.00 -0.04 2.02 2.11 3kfdH1 GLN 26 HG2 0.02 -0.05 0.01 -0.04 2.40 2.35 3kfdH1 GLN 26 HG3 0.01 0.03 -0.29 -0.04 2.39 2.10 3kfdH1 GLN 26 HE21 0.00 -0.00 0.12 -0.04 6.97 7.05 3kfdH1 GLN 26 HE22 0.02 -0.00 0.10 -0.04 7.69 7.76 3kfdH1 LEU 27 H 0.02 0.09 0.15 -0.55 8.37 8.08 3kfdH1 LEU 27 HA 0.04 0.27 0.57 -0.75 4.35 4.47 3kfdH1 LEU 27 HB2 0.01 -0.15 0.07 -0.04 1.64 1.54 3kfdH1 LEU 27 HB3 0.02 0.04 -0.06 -0.04 1.64 1.60 3kfdH1 LEU 27 HG 0.01 -0.00 0.05 -0.04 1.64 1.66 3kfdH1 LEU 27 HD13 0.01 0.01 -0.06 -0.04 0.93 0.84 3kfdH1 LEU 27 HD23 0.01 0.01 -0.19 -0.04 0.89 0.68 3kfdH1 CYS 28 H 0.06 0.77 0.36 -0.55 8.50 9.15 3kfdH1 CYS 28 HA -0.00 -0.10 0.67 -0.75 4.58 4.40 3kfdH1 CYS 28 HB2 0.04 -0.02 -0.09 -0.04 2.97 2.86 3kfdH1 CYS 28 HB3 -0.07 0.13 -0.04 -0.04 2.97 2.96 3kfdH1 LYS 29 H -0.01 0.01 0.05 -0.55 8.42 7.92 3kfdH1 LYS 29 HA 0.05 0.23 0.73 -0.75 4.32 4.58 3kfdH1 LYS 29 HB2 -0.03 -0.00 -0.03 -0.04 1.87 1.77 3kfdH1 LYS 29 HB3 0.01 0.05 -0.00 -0.04 1.79 1.81 3kfdH1 LYS 29 HG2 0.00 -0.12 -0.04 -0.04 1.46 1.27 3kfdH1 LYS 29 HG3 -0.01 -0.00 -0.25 -0.04 1.46 1.16 3kfdH1 LYS 29 HD2 0.01 -0.08 -0.03 -0.04 1.69 1.55 3kfdH1 LYS 29 HD3 0.02 0.04 -0.04 -0.04 1.68 1.66 3kfdH1 LYS 29 HE2 0.03 0.15 -0.18 -0.04 2.99 2.95 3kfdH1 LYS 29 HE3 0.02 -0.10 -0.10 -0.04 2.99 2.76 3kfdH1 PHE 30 H 0.14 0.54 0.12 -0.55 8.34 8.59 3kfdH1 PHE 30 HA 0.00 0.31 0.82 -0.75 4.62 5.00 3kfdH1 PHE 30 HB2 0.00 0.01 -0.24 -0.04 3.15 2.89 3kfdH1 PHE 30 HB3 0.01 -0.01 0.16 -0.04 3.06 3.18 3kfdH1 PHE 30 HD2 0.01 0.04 -0.12 -0.04 7.28 7.18 3kfdH1 PHE 30 HE2 0.03 -0.01 0.03 -0.04 7.38 7.39 3kfdH1 PHE 30 HZ 0.04 0.05 0.06 -0.04 7.32 7.43 3kfdH1 CYS 31 H 0.06 0.22 0.15 -0.55 8.50 8.38 3kfdH1 CYS 31 HA 0.12 0.16 0.92 -0.75 4.58 5.02 3kfdH1 CYS 31 HB2 0.04 0.12 0.08 -0.04 2.97 3.16 3kfdH1 CYS 31 HB3 0.05 0.00 0.15 -0.04 2.97 3.13 3kfdH1 ASP 32 H 0.07 0.48 0.19 -0.55 8.40 8.59 3kfdH1 ASP 32 HA 0.04 -0.03 0.28 -0.75 4.63 4.16 3kfdH1 ASP 32 HB2 0.09 0.29 0.05 -0.04 2.71 3.10 3kfdH1 ASP 32 HB3 0.09 -0.16 0.18 -0.04 2.70 2.77 3kfdH1 VAL 33 H 0.04 0.09 0.14 -0.55 8.24 7.96 3kfdH1 VAL 33 HA -0.03 -0.00 0.29 -0.75 4.13 3.63 3kfdH1 VAL 33 HB 0.00 0.02 0.16 -0.04 2.12 2.26 3kfdH1 VAL 33 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.72 3kfdH1 VAL 33 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 3kfdH1 ARG 34 H -0.04 0.42 0.23 -0.55 8.46 8.52 3kfdH1 ARG 34 HA 0.03 0.11 0.88 -0.75 4.34 4.61 3kfdH1 ARG 34 HB2 0.02 0.12 0.11 -0.04 1.90 2.11 3kfdH1 ARG 34 HB3 0.06 -0.08 0.18 -0.04 1.80 1.92 3kfdH1 ARG 34 HG2 0.03 0.09 -0.64 -0.04 1.67 1.12 3kfdH1 ARG 34 HG3 0.04 -0.09 -0.04 -0.04 1.67 1.54 3kfdH1 ARG 34 HD2 0.05 -0.09 0.08 -0.04 3.22 3.23 3kfdH1 ARG 34 HD3 0.05 0.02 0.08 -0.04 3.22 3.33 3kfdH1 PHE 35 H 0.19 0.08 0.19 -0.55 8.34 8.24 3kfdH1 PHE 35 HA -0.06 0.16 0.69 -0.75 4.62 4.65 3kfdH1 PHE 35 HB2 -0.02 -0.05 0.19 -0.04 3.15 3.23 3kfdH1 PHE 35 HB3 -0.02 0.01 0.01 -0.04 3.06 3.02 3kfdH1 PHE 35 HD2 -0.03 0.02 0.11 -0.04 7.28 7.34 3kfdH1 PHE 35 HE2 -0.03 -0.03 0.08 -0.04 7.38 7.36 3kfdH1 PHE 35 HZ -0.02 0.01 0.05 -0.04 7.32 7.32 3kfdH1 SER 36 H 0.11 0.49 0.32 -0.55 8.46 8.84 3kfdH1 SER 36 HA 0.09 0.10 0.60 -0.75 4.49 4.52 3kfdH1 SER 36 HB2 -0.03 0.15 -0.43 -0.04 3.95 3.61 3kfdH1 SER 36 HB3 -0.19 0.09 -0.43 -0.04 3.93 3.36 3kfdH1 THR 37 H 0.11 0.12 0.08 -0.55 8.28 8.05 3kfdH1 THR 37 HA 0.11 0.19 0.60 -0.75 4.39 4.53 3kfdH1 THR 37 HB 0.07 -0.00 0.17 -0.04 4.32 4.52 3kfdH1 THR 37 HG23 0.09 -0.00 -0.17 -0.04 1.22 1.10 3kfdH1 CYS 38 H 0.23 0.08 -0.00 -0.55 8.50 8.27 3kfdH1 CYS 38 HA 0.11 0.10 0.64 -0.75 4.58 4.69 3kfdH1 CYS 38 HB2 0.19 -0.01 0.05 -0.04 2.97 3.16 3kfdH1 CYS 38 HB3 0.52 0.03 0.10 -0.04 2.97 3.58 3kfdH1 ASP 39 H 0.04 0.31 0.12 -0.55 8.40 8.33 3kfdH1 ASP 39 HA 0.04 0.16 0.86 -0.75 4.63 4.94 3kfdH1 ASP 39 HB2 0.19 0.00 -0.31 -0.04 2.71 2.55 3kfdH1 ASP 39 HB3 0.06 0.05 -0.04 -0.04 2.70 2.73 3kfdH1 ASN 40 H -0.31 0.16 0.07 -0.55 8.53 7.90 3kfdH1 ASN 40 HA -0.37 0.04 0.26 -0.75 4.76 3.93 3kfdH1 ASN 40 HB2 -0.09 0.03 -0.17 -0.04 2.88 2.61 3kfdH1 ASN 40 HB3 -0.12 0.00 0.19 -0.04 2.79 2.83 3kfdH1 ASN 40 HD21 -0.09 0.01 0.01 -0.04 7.03 6.92 3kfdH1 ASN 40 HD22 -0.18 0.02 0.02 -0.04 7.74 7.56 3kfdH1 GLN 41 H -0.43 0.06 -0.63 -0.55 8.47 6.91 3kfdH1 GLN 41 HA -0.14 0.15 0.86 -0.75 4.36 4.48 3kfdH1 GLN 41 HB2 -0.13 -0.09 -0.21 -0.04 2.15 1.67 3kfdH1 GLN 41 HB3 -0.07 0.05 -0.06 -0.04 2.02 1.90 3kfdH1 GLN 41 HG2 -0.06 -0.03 0.04 -0.04 2.40 2.32 3kfdH1 GLN 41 HG3 -0.07 0.37 -0.10 -0.04 2.39 2.54 3kfdH1 GLN 41 HE21 0.01 -0.03 0.05 -0.04 6.97 6.96 3kfdH1 GLN 41 HE22 -0.01 0.07 0.06 -0.04 7.69 7.78 3kfdH1 LYS 42 H -0.08 0.14 0.08 -0.55 8.42 8.01 3kfdH1 LYS 42 HA -0.06 0.03 0.38 -0.75 4.32 3.92 3kfdH1 LYS 42 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.90 3kfdH1 LYS 42 HB3 -0.02 0.01 0.06 -0.04 1.79 1.81 3kfdH1 LYS 42 HG2 -0.05 0.02 0.09 -0.04 1.46 1.48 3kfdH1 LYS 42 HG3 -0.04 0.00 0.15 -0.04 1.46 1.53 3kfdH1 LYS 42 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 3kfdH1 LYS 42 HD3 -0.03 0.02 0.04 -0.04 1.68 1.67 3kfdH1 LYS 42 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 3kfdH1 LYS 42 HE3 -0.02 -0.01 0.04 -0.04 2.99 2.97 3kfdH1 SER 43 H -0.01 0.13 0.00 -0.55 8.46 8.04 3kfdH1 SER 43 HA 0.10 0.21 0.84 -0.75 4.49 4.88 3kfdH1 SER 43 HB2 0.01 0.23 0.17 -0.04 3.95 4.31 3kfdH1 SER 43 HB3 0.01 -0.08 -0.05 -0.04 3.93 3.77 3kfdH1 CYS 44 H 0.05 0.33 0.22 -0.55 8.50 8.54 3kfdH1 CYS 44 HA 0.03 0.13 0.55 -0.75 4.58 4.55 3kfdH1 CYS 44 HB2 0.13 0.01 -0.10 -0.04 2.97 2.96 3kfdH1 CYS 44 HB3 0.09 -0.01 0.07 -0.04 2.97 3.09 3kfdH1 MET 45 H 0.05 0.20 0.14 -0.55 8.47 8.31 3kfdH1 MET 45 HA 0.02 0.36 1.13 -0.75 4.52 5.28 3kfdH1 MET 45 HB2 0.03 0.01 0.13 -0.04 2.15 2.27 3kfdH1 MET 45 HB3 0.02 -0.06 0.08 -0.04 2.03 2.04 3kfdH1 MET 45 HG2 0.02 -0.09 -0.21 -0.04 2.63 2.31 3kfdH1 MET 45 HG3 0.02 0.02 -0.03 -0.04 2.56 2.52 3kfdH1 MET 45 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.02 3kfdH1 SER 46 H 0.03 0.68 0.28 -0.55 8.46 8.90 3kfdH1 SER 46 HA 0.05 0.08 0.39 -0.75 4.49 4.26 3kfdH1 SER 46 HB2 0.02 -0.01 0.07 -0.04 3.95 3.99 3kfdH1 SER 46 HB3 0.02 0.15 0.15 -0.04 3.93 4.20 3kfdH1 ASN 47 H 0.03 0.01 -0.41 -0.55 8.53 7.61 3kfdH1 ASN 47 HA 0.02 -0.01 0.18 -0.75 4.76 4.20 3kfdH1 ASN 47 HB2 0.02 -0.03 0.10 -0.04 2.88 2.93 3kfdH1 ASN 47 HB3 0.03 -0.05 -0.03 -0.04 2.79 2.69 3kfdH1 ASN 47 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 3kfdH1 ASN 47 HD22 0.02 -0.05 0.03 -0.04 7.74 7.71 3kfdH1 CYS 48 H 0.03 0.03 -0.46 -0.55 8.50 7.55 3kfdH1 CYS 48 HA 0.03 0.17 0.98 -0.75 4.58 5.00 3kfdH1 CYS 48 HB2 0.04 -0.05 0.08 -0.04 2.97 3.00 3kfdH1 CYS 48 HB3 0.03 0.22 0.04 -0.04 2.97 3.23 3kfdH1 SER 49 H 0.02 0.19 0.10 -0.55 8.46 8.23 3kfdH1 SER 49 HA 0.02 0.05 0.14 -0.75 4.49 3.95 3kfdH1 SER 49 HB2 0.02 0.01 0.01 -0.04 3.95 3.95 3kfdH1 SER 49 HB3 0.02 0.03 0.09 -0.04 3.93 4.02 3kfdH1 ILE 50 H 0.04 0.02 -0.46 -0.55 8.25 7.30 3kfdH1 ILE 50 HA 0.03 0.09 0.39 -0.75 4.18 3.94 3kfdH1 ILE 50 HB 0.07 -0.04 -0.02 -0.04 1.89 1.86 3kfdH1 ILE 50 HG12 0.02 0.02 -0.06 -0.04 1.49 1.44 3kfdH1 ILE 50 HG13 0.03 -0.10 -0.02 -0.04 1.21 1.08 3kfdH1 ILE 50 HG23 0.06 0.00 -0.18 -0.04 0.93 0.77 3kfdH1 ILE 50 HD13 0.03 0.02 0.02 -0.04 0.88 0.90 3kfdH1 THR 51 H 0.03 0.28 0.25 -0.55 8.28 8.29 3kfdH1 THR 51 HA 0.06 0.12 0.90 -0.75 4.39 4.72 3kfdH1 THR 51 HB 0.02 0.00 0.13 -0.04 4.32 4.43 3kfdH1 THR 51 HG23 0.02 -0.02 -0.23 -0.04 1.22 0.95 3kfdH1 SER 52 H 0.10 0.79 0.26 -0.55 8.46 9.06 3kfdH1 SER 52 HA 0.03 0.20 0.92 -0.75 4.49 4.89 3kfdH1 SER 52 HB2 0.00 0.02 -0.04 -0.04 3.95 3.90 3kfdH1 SER 52 HB3 0.07 -0.01 -0.17 -0.04 3.93 3.77 3kfdH1 ILE 53 H 0.02 0.17 0.09 -0.55 8.25 7.98 3kfdH1 ILE 53 HA 0.04 0.12 0.63 -0.75 4.18 4.22 3kfdH1 ILE 53 HB 0.01 -0.03 0.10 -0.04 1.89 1.93 3kfdH1 ILE 53 HG12 0.00 0.02 -0.13 -0.04 1.49 1.34 3kfdH1 ILE 53 HG13 0.01 -0.07 -0.04 -0.04 1.21 1.06 3kfdH1 ILE 53 HG23 0.02 0.06 -0.23 -0.04 0.93 0.74 3kfdH1 ILE 53 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.79 3kfdH1 CYS 54 H 0.07 0.45 0.08 -0.55 8.50 8.55 3kfdH1 CYS 54 HA 0.14 -0.08 0.28 -0.75 4.58 4.17 3kfdH1 CYS 54 HB2 0.06 0.05 0.06 -0.04 2.97 3.10 3kfdH1 CYS 54 HB3 0.09 -0.10 -0.01 -0.04 2.97 2.90 3kfdH1 GLU 55 H 0.08 0.03 0.15 -0.55 8.60 8.31 3kfdH1 GLU 55 HA 0.03 0.14 0.41 -0.75 4.29 4.11 3kfdH1 GLU 55 HB2 0.05 -0.10 0.15 -0.04 2.09 2.14 3kfdH1 GLU 55 HB3 0.03 0.01 0.02 -0.04 1.99 2.01 3kfdH1 GLU 55 HG2 -0.01 0.04 0.06 -0.04 2.34 2.39 3kfdH1 GLU 55 HG3 -0.02 0.01 0.08 -0.04 2.34 2.38 3kfdH1 LYS 56 H 0.06 -0.01 -0.07 -0.55 8.42 7.84 3kfdH1 LYS 56 HA 0.03 0.27 0.81 -0.75 4.32 4.68 3kfdH1 LYS 56 HB2 0.03 -0.10 0.04 -0.04 1.87 1.79 3kfdH1 LYS 56 HB3 0.02 0.01 0.05 -0.04 1.79 1.83 3kfdH1 LYS 56 HG2 0.03 0.10 -0.06 -0.04 1.46 1.49 3kfdH1 LYS 56 HG3 0.04 -0.09 -0.02 -0.04 1.46 1.35 3kfdH1 LYS 56 HD2 0.03 -0.07 -0.00 -0.04 1.69 1.61 3kfdH1 LYS 56 HD3 0.02 0.03 -0.01 -0.04 1.68 1.69 3kfdH1 LYS 56 HE2 0.04 0.05 -0.01 -0.04 2.99 3.02 3kfdH1 LYS 56 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 3kfdH1 PRO 57 HA 0.04 0.09 0.27 -0.51 4.44 4.33 3kfdH1 PRO 57 HB2 0.00 0.04 -0.15 -0.04 2.28 2.13 3kfdH1 PRO 57 HB3 0.03 0.14 -0.09 -0.04 2.02 2.05 3kfdH1 PRO 57 HG2 0.01 -0.11 0.10 -0.04 2.03 1.99 3kfdH1 PRO 57 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 3kfdH1 PRO 57 HD2 0.02 0.03 0.28 -0.04 3.68 3.97 3kfdH1 PRO 57 HD3 0.04 0.27 0.20 -0.04 3.65 4.12 3kfdH1 GLN 58 H 0.00 0.04 -0.18 -0.55 8.47 7.78 3kfdH1 GLN 58 HA -0.01 0.13 0.30 -0.75 4.36 4.03 3kfdH1 GLN 58 HB2 -0.02 -0.07 -0.04 -0.04 2.15 1.98 3kfdH1 GLN 58 HB3 -0.02 0.01 0.08 -0.04 2.02 2.04 3kfdH1 GLN 58 HG2 -0.00 -0.05 0.05 -0.04 2.40 2.35 3kfdH1 GLN 58 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.35 3kfdH1 GLN 58 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.93 3kfdH1 GLN 58 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 3kfdH1 GLU 59 H 0.00 0.15 -0.65 -0.55 8.60 7.56 3kfdH1 GLU 59 HA -0.05 -0.03 0.12 -0.75 4.29 3.58 3kfdH1 GLU 59 HB2 0.03 0.27 0.04 -0.04 2.09 2.39 3kfdH1 GLU 59 HB3 0.02 -0.08 -0.04 -0.04 1.99 1.85 3kfdH1 GLU 59 HG2 -0.01 -0.12 -0.11 -0.04 2.34 2.05 3kfdH1 GLU 59 HG3 0.01 -0.06 -0.04 -0.04 2.34 2.20 3kfdH1 VAL 60 H -0.05 0.51 0.30 -0.55 8.24 8.45 3kfdH1 VAL 60 HA -0.01 0.22 0.98 -0.75 4.13 4.55 3kfdH1 VAL 60 HB -0.02 0.32 0.48 -0.04 2.12 2.86 3kfdH1 VAL 60 HG13 -0.02 0.01 0.04 -0.04 0.97 0.96 3kfdH1 VAL 60 HG23 -0.03 0.05 0.05 -0.04 0.95 0.98 3kfdH1 CYS 61 H -0.03 0.35 0.27 -0.55 8.50 8.53 3kfdH1 CYS 61 HA -0.10 0.16 0.90 -0.75 4.58 4.79 3kfdH1 CYS 61 HB2 -0.04 0.03 0.07 -0.04 2.97 2.99 3kfdH1 CYS 61 HB3 -0.07 -0.08 0.06 -0.04 2.97 2.83 3kfdH1 VAL 62 H -0.18 0.61 0.41 -0.55 8.24 8.53 3kfdH1 VAL 62 HA -0.11 0.22 0.83 -0.75 4.13 4.31 3kfdH1 VAL 62 HB -0.39 -0.06 -0.13 -0.04 2.12 1.50 3kfdH1 VAL 62 HG13 -0.27 0.01 -0.13 -0.04 0.97 0.55 3kfdH1 VAL 62 HG23 -0.17 -0.00 -0.35 -0.04 0.95 0.38 3kfdH1 ALA 63 H -0.09 0.53 0.19 -0.55 8.40 8.47 3kfdH1 ALA 63 HA -0.09 0.22 0.90 -0.75 4.34 4.61 3kfdH1 ALA 63 HB3 -0.06 -0.00 -0.03 -0.04 1.41 1.28 3kfdH1 VAL 64 H -0.07 0.43 0.22 -0.55 8.24 8.27 3kfdH1 VAL 64 HA -0.08 0.28 1.07 -0.75 4.13 4.64 3kfdH1 VAL 64 HB -0.11 -0.14 0.07 -0.04 2.12 1.90 3kfdH1 VAL 64 HG13 -0.32 0.00 -0.23 -0.04 0.97 0.38 3kfdH1 VAL 64 HG23 -0.09 0.00 -0.14 -0.04 0.95 0.67 3kfdH1 TRP 65 H 0.04 0.90 0.37 -0.55 7.97 8.73 3kfdH1 TRP 65 HA -0.05 0.17 0.93 -0.75 4.62 4.91 3kfdH1 TRP 65 HB2 -0.03 -0.00 -0.13 -0.04 3.23 3.03 3kfdH1 TRP 65 HB3 0.11 -0.06 0.11 -0.04 3.23 3.35 3kfdH1 TRP 65 HD1 0.06 -0.04 -0.04 -0.04 7.22 7.16 3kfdH1 TRP 65 HE1 0.04 -0.04 0.03 -0.04 10.20 10.19 3kfdH1 TRP 65 HE3 0.21 -0.09 -0.45 -0.04 7.59 7.21 3kfdH1 TRP 65 HZ2 -0.06 0.15 -0.04 -0.04 7.44 7.45 3kfdH1 TRP 65 HZ3 0.09 -0.06 -0.14 -0.04 7.13 6.98 3kfdH1 TRP 65 HH2 -0.04 -0.05 -0.07 -0.04 7.19 6.99 3kfdH1 ARG 66 H -0.71 0.41 0.13 -0.55 8.46 7.74 3kfdH1 ARG 66 HA -0.00 0.27 0.90 -0.75 4.34 4.75 3kfdH1 ARG 66 HB2 -0.22 -0.11 -0.03 -0.04 1.90 1.50 3kfdH1 ARG 66 HB3 -0.08 0.03 0.02 -0.04 1.80 1.73 3kfdH1 ARG 66 HG2 -0.27 0.18 -0.09 -0.04 1.67 1.45 3kfdH1 ARG 66 HG3 -0.26 -0.15 -0.67 -0.04 1.67 0.55 3kfdH1 ARG 66 HD2 -0.03 0.00 -0.15 -0.04 3.22 3.00 3kfdH1 ARG 66 HD3 -0.04 -0.08 -0.13 -0.04 3.22 2.93 3kfdH1 LYS 67 H -0.00 0.32 0.08 -0.55 8.42 8.26 3kfdH1 LYS 67 HA -0.25 0.15 0.81 -0.75 4.32 4.27 3kfdH1 LYS 67 HB2 -0.48 0.04 -0.08 -0.04 1.87 1.31 3kfdH1 LYS 67 HB3 0.19 -0.05 0.14 -0.04 1.79 2.03 3kfdH1 LYS 67 HG2 0.04 -0.01 -0.17 -0.04 1.46 1.27 3kfdH1 LYS 67 HG3 -0.05 0.25 0.01 -0.04 1.46 1.62 3kfdH1 LYS 67 HD2 0.27 -0.02 -0.07 -0.04 1.69 1.82 3kfdH1 LYS 67 HD3 0.24 -0.04 -0.02 -0.04 1.68 1.82 3kfdH1 LYS 67 HE2 0.08 0.05 -0.08 -0.04 2.99 3.00 3kfdH1 LYS 67 HE3 0.07 -0.00 -0.13 -0.04 2.99 2.89 3kfdH1 ASN 68 H -0.08 0.09 0.03 -0.55 8.53 8.03 3kfdH1 ASN 68 HA 0.03 0.06 0.54 -0.75 4.76 4.64 3kfdH1 ASN 68 HB2 0.01 0.15 0.11 -0.04 2.88 3.10 3kfdH1 ASN 68 HB3 -0.01 0.01 0.13 -0.04 2.79 2.89 3kfdH1 ASN 68 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.97 3kfdH1 ASN 68 HD22 -0.01 0.12 0.03 -0.04 7.74 7.84 3kfdH1 ASP 69 H -0.01 -0.10 0.07 -0.55 8.40 7.81 3kfdH1 ASP 69 HA 0.03 0.26 0.89 -0.75 4.63 5.05 3kfdH1 ASP 69 HB2 0.01 -0.10 0.09 -0.04 2.71 2.66 3kfdH1 ASP 69 HB3 0.02 0.02 0.01 -0.04 2.70 2.70 3kfdH1 GLU 70 H 0.00 0.05 0.11 -0.55 8.60 8.22 3kfdH1 GLU 70 HA 0.03 0.29 0.93 -0.75 4.29 4.77 3kfdH1 GLU 70 HB2 0.03 0.03 0.19 -0.04 2.09 2.31 3kfdH1 GLU 70 HB3 0.02 0.02 -0.04 -0.04 1.99 1.96 3kfdH1 GLU 70 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 3kfdH1 GLU 70 HG3 0.02 -0.08 0.04 -0.04 2.34 2.27 3kfdH1 ASN 71 H -0.02 0.22 -0.11 -0.55 8.53 8.08 3kfdH1 ASN 71 HA 0.07 0.13 0.32 -0.75 4.76 4.52 3kfdH1 ASN 71 HB2 -0.10 -0.03 0.18 -0.04 2.88 2.90 3kfdH1 ASN 71 HB3 0.14 0.26 0.20 -0.04 2.79 3.36 3kfdH1 ASN 71 HD21 -0.04 -0.02 -0.11 -0.04 7.03 6.83 3kfdH1 ASN 71 HD22 0.05 0.13 -0.15 -0.04 7.74 7.73 3kfdH1 ILE 72 H -0.17 0.25 0.22 -0.55 8.25 8.00 3kfdH1 ILE 72 HA -0.39 0.17 1.07 -0.75 4.18 4.28 3kfdH1 ILE 72 HB -0.10 0.36 0.10 -0.04 1.89 2.21 3kfdH1 ILE 72 HG12 -0.14 0.06 -0.14 -0.04 1.49 1.24 3kfdH1 ILE 72 HG13 -0.03 -0.17 -0.51 -0.04 1.21 0.46 3kfdH1 ILE 72 HG23 -0.68 0.03 -0.15 -0.04 0.93 0.09 3kfdH1 ILE 72 HD13 0.15 0.01 -0.20 -0.04 0.88 0.79 3kfdH1 THR 73 H -0.54 0.64 0.34 -0.55 8.28 8.17 3kfdH1 THR 73 HA -0.39 0.27 1.01 -0.75 4.39 4.52 3kfdH1 THR 73 HB -0.24 -0.01 0.06 -0.04 4.32 4.09 3kfdH1 THR 73 HG23 -0.31 -0.00 -0.14 -0.04 1.22 0.73 3kfdH1 LEU 74 H -0.17 0.25 0.17 -0.55 8.37 8.07 3kfdH1 LEU 74 HA -0.16 0.19 0.69 -0.75 4.35 4.30 3kfdH1 LEU 74 HB2 -0.13 0.03 -0.22 -0.04 1.64 1.28 3kfdH1 LEU 74 HB3 -0.04 0.06 -0.05 -0.04 1.64 1.57 3kfdH1 LEU 74 HG 0.02 -0.01 -0.20 -0.04 1.64 1.41 3kfdH1 LEU 74 HD13 0.17 0.07 0.01 -0.04 0.93 1.14 3kfdH1 LEU 74 HD23 0.10 -0.03 -0.06 -0.04 0.89 0.85 3kfdH1 GLU 75 H -0.08 0.36 0.19 -0.55 8.60 8.52 3kfdH1 GLU 75 HA -0.03 0.37 0.30 -0.75 4.29 4.17 3kfdH1 GLU 75 HB2 -0.05 -0.04 -0.05 -0.04 2.09 1.91 3kfdH1 GLU 75 HB3 -0.07 -0.02 0.07 -0.04 1.99 1.93 3kfdH1 GLU 75 HG2 -0.06 0.03 -0.38 -0.04 2.34 1.89 3kfdH1 GLU 75 HG3 -0.01 -0.13 -0.17 -0.04 2.34 1.99 3kfdH1 THR 76 H -0.05 0.15 0.09 -0.55 8.28 7.93 3kfdH1 THR 76 HA -0.12 0.30 0.94 -0.75 4.39 4.76 3kfdH1 THR 76 HB -0.07 0.05 -0.06 -0.04 4.32 4.20 3kfdH1 THR 76 HG23 -0.02 0.03 -0.23 -0.04 1.22 0.96 3kfdH1 VAL 77 H -0.29 0.59 0.31 -0.55 8.24 8.31 3kfdH1 VAL 77 HA -1.30 0.11 0.95 -0.75 4.13 3.14 3kfdH1 VAL 77 HB -0.70 -0.00 0.21 -0.04 2.12 1.59 3kfdH1 VAL 77 HG13 -0.12 -0.05 -0.23 -0.04 0.97 0.52 3kfdH1 VAL 77 HG23 -0.32 0.01 -0.21 -0.04 0.95 0.39 3kfdH1 CYS 78 H -1.21 0.05 0.19 -0.55 8.50 6.99 3kfdH1 CYS 78 HA -0.16 0.39 0.98 -0.75 4.58 5.04 3kfdH1 CYS 78 HB2 0.26 -0.10 0.06 -0.04 2.97 3.15 3kfdH1 CYS 78 HB3 0.06 -0.01 0.08 -0.04 2.97 3.06 3kfdH1 HIS 79 H -0.02 0.42 0.22 -0.55 8.41 8.49 3kfdH1 HIS 79 HA -0.01 -0.05 0.43 -0.75 4.63 4.24 3kfdH1 HIS 79 HB2 -0.44 0.19 -0.04 -0.04 3.26 2.93 3kfdH1 HIS 79 HB3 -0.35 0.03 -0.31 -0.04 3.20 2.53 3kfdH1 HIS 79 HD2 0.21 -0.04 0.04 -0.04 6.97 7.14 3kfdH1 HIS 79 HE1 0.17 0.15 -0.24 -0.04 7.75 7.79 3kfdH1 ASP 80 H -0.30 0.11 0.10 -0.55 8.40 7.76 3kfdH1 ASP 80 HA -0.17 0.26 0.53 -0.75 4.63 4.49 3kfdH1 ASP 80 HB2 -0.09 -0.02 0.06 -0.04 2.71 2.62 3kfdH1 ASP 80 HB3 -0.19 -0.05 0.16 -0.04 2.70 2.58 3kfdH1 PRO 81 HA -0.00 0.05 0.31 -0.51 4.44 4.29 3kfdH1 PRO 81 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.25 3kfdH1 PRO 81 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 3kfdH1 PRO 81 HG2 -0.04 -0.07 0.08 -0.04 2.03 1.96 3kfdH1 PRO 81 HG3 -0.03 0.13 0.10 -0.04 2.03 2.19 3kfdH1 PRO 81 HD2 -0.09 0.12 0.28 -0.04 3.68 3.95 3kfdH1 PRO 81 HD3 -0.08 0.23 0.37 -0.04 3.65 4.13 3kfdH1 LYS 82 H -0.07 -0.02 -0.45 -0.55 8.42 7.33 3kfdH1 LYS 82 HA 0.01 0.07 0.38 -0.75 4.32 4.02 3kfdH1 LYS 82 HB2 -0.03 -0.08 0.03 -0.04 1.87 1.74 3kfdH1 LYS 82 HB3 0.01 0.00 -0.06 -0.04 1.79 1.70 3kfdH1 LYS 82 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 3kfdH1 LYS 82 HG3 -0.01 0.00 -0.01 -0.04 1.46 1.40 3kfdH1 LYS 82 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 3kfdH1 LYS 82 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 3kfdH1 LYS 82 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.90 3kfdH1 LYS 82 HE3 0.00 0.02 -0.02 -0.04 2.99 2.94 3kfdH1 LEU 83 H -0.03 0.15 -0.11 -0.55 8.37 7.83 3kfdH1 LEU 83 HA 0.10 0.08 0.40 -0.75 4.35 4.17 3kfdH1 LEU 83 HB2 0.32 0.07 0.04 -0.04 1.64 2.03 3kfdH1 LEU 83 HB3 0.30 -0.02 -0.04 -0.04 1.64 1.84 3kfdH1 LEU 83 HG 0.06 -0.06 0.01 -0.04 1.64 1.61 3kfdH1 LEU 83 HD13 0.16 -0.02 0.00 -0.04 0.93 1.04 3kfdH1 LEU 83 HD23 0.08 0.01 -0.02 -0.04 0.89 0.92 3kfdH1 PRO 84 HA 0.16 0.20 0.28 -0.51 4.44 4.57 3kfdH1 PRO 84 HB2 0.02 -0.10 0.10 -0.04 2.28 2.26 3kfdH1 PRO 84 HB3 0.04 0.05 -0.05 -0.04 2.02 2.01 3kfdH1 PRO 84 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 3kfdH1 PRO 84 HG3 0.05 0.12 0.01 -0.04 2.03 2.16 3kfdH1 PRO 84 HD2 0.09 0.04 -0.02 -0.04 3.68 3.75 3kfdH1 PRO 84 HD3 0.09 0.09 0.16 -0.04 3.65 3.96 3kfdH1 TYR 85 H 0.38 0.37 -0.41 -0.55 8.29 8.07 3kfdH1 TYR 85 HA -0.10 -0.09 0.20 -0.75 4.56 3.82 3kfdH1 TYR 85 HB2 -0.92 0.04 -0.05 -0.04 3.06 2.10 3kfdH1 TYR 85 HB3 -0.12 0.08 -0.01 -0.04 2.98 2.89 3kfdH1 TYR 85 HD2 -0.72 0.01 -0.16 -0.04 7.15 6.23 3kfdH1 TYR 85 HE2 -0.21 -0.02 -0.10 -0.04 6.85 6.49 3kfdH1 HIS 86 H -0.10 0.03 0.14 -0.55 8.41 7.93 3kfdH1 HIS 86 HA -0.09 -0.04 0.32 -0.75 4.63 4.06 3kfdH1 HIS 86 HB2 0.25 0.09 -0.44 -0.04 3.26 3.12 3kfdH1 HIS 86 HB3 0.33 0.05 0.12 -0.04 3.20 3.66 3kfdH1 HIS 86 HD2 0.61 0.03 -0.09 -0.04 6.97 7.48 3kfdH1 HIS 86 HE1 -0.12 -0.02 -0.05 -0.04 7.75 7.53 3kfdH1 ASP 87 H -0.08 0.08 0.03 -0.55 8.40 7.87 3kfdH1 ASP 87 HA -0.17 -0.03 0.25 -0.75 4.63 3.93 3kfdH1 ASP 87 HB2 -0.28 -0.09 -0.12 -0.04 2.71 2.19 3kfdH1 ASP 87 HB3 -0.62 0.09 0.11 -0.04 2.70 2.24 3kfdH1 PHE 88 H 0.10 0.19 -0.96 -0.55 8.34 7.12 3kfdH1 PHE 88 HA 0.02 0.00 0.47 -0.75 4.62 4.36 3kfdH1 PHE 88 HB2 0.12 0.17 -0.11 -0.04 3.15 3.28 3kfdH1 PHE 88 HB3 0.08 -0.09 -0.12 -0.04 3.06 2.88 3kfdH1 PHE 88 HD2 -0.04 0.05 -0.01 -0.04 7.28 7.24 3kfdH1 PHE 88 HE2 -0.39 -0.09 -0.04 -0.04 7.38 6.82 3kfdH1 PHE 88 HZ -0.19 -0.01 -0.05 -0.04 7.32 7.03 3kfdH1 ILE 89 H 0.12 0.10 -0.04 -0.55 8.25 7.88 3kfdH1 ILE 89 HA 0.15 0.09 0.42 -0.75 4.18 4.08 3kfdH1 ILE 89 HB 0.08 -0.06 0.06 -0.04 1.89 1.92 3kfdH1 ILE 89 HG12 0.06 -0.11 -0.02 -0.04 1.49 1.37 3kfdH1 ILE 89 HG13 0.05 -0.02 -0.02 -0.04 1.21 1.18 3kfdH1 ILE 89 HG23 0.07 0.05 -0.25 -0.04 0.93 0.75 3kfdH1 ILE 89 HD13 0.08 0.02 -0.17 -0.04 0.88 0.76 3kfdH1 LEU 90 H 0.16 0.25 0.19 -0.55 8.37 8.42 3kfdH1 LEU 90 HA 0.10 -0.01 0.29 -0.75 4.35 3.98 3kfdH1 LEU 90 HB2 0.09 0.06 0.20 -0.04 1.64 1.94 3kfdH1 LEU 90 HB3 0.06 -0.09 -0.06 -0.04 1.64 1.51 3kfdH1 LEU 90 HG 0.25 0.06 0.07 -0.04 1.64 1.99 3kfdH1 LEU 90 HD13 0.16 -0.03 -0.10 -0.04 0.93 0.92 3kfdH1 LEU 90 HD23 0.09 0.01 -0.10 -0.04 0.89 0.85 3kfdH1 GLU 91 H 0.06 0.13 0.18 -0.55 8.60 8.43 3kfdH1 GLU 91 HA 0.04 0.12 0.44 -0.75 4.29 4.13 3kfdH1 GLU 91 HB2 0.02 -0.08 0.13 -0.04 2.09 2.12 3kfdH1 GLU 91 HB3 0.03 -0.01 0.07 -0.04 1.99 2.04 3kfdH1 GLU 91 HG2 0.04 -0.02 0.05 -0.04 2.34 2.36 3kfdH1 GLU 91 HG3 0.07 0.19 0.07 -0.04 2.34 2.64 3kfdH1 ASP 92 H 0.02 0.13 -0.01 -0.55 8.40 7.99 3kfdH1 ASP 92 HA 0.01 0.17 0.72 -0.75 4.63 4.77 3kfdH1 ASP 92 HB2 -0.01 -0.01 0.25 -0.04 2.71 2.90 3kfdH1 ASP 92 HB3 -0.00 0.03 0.10 -0.04 2.70 2.79 3kfdH1 ALA 93 H 0.02 0.45 -0.63 -0.55 8.40 7.69 3kfdH1 ALA 93 HA 0.00 0.07 0.32 -0.75 4.34 3.97 3kfdH1 ALA 93 HB3 0.01 0.03 0.02 -0.04 1.41 1.42 3kfdH1 ALA 94 H 0.00 0.05 -0.33 -0.55 8.40 7.57 3kfdH1 ALA 94 HA -0.00 0.23 0.71 -0.75 4.34 4.52 3kfdH1 ALA 94 HB3 -0.00 -0.00 0.02 -0.04 1.41 1.39 3kfdH1 SER 95 H -0.00 0.24 -0.48 -0.55 8.46 7.67 3kfdH1 SER 95 HA -0.01 0.06 0.47 -0.75 4.49 4.26 3kfdH1 SER 95 HB2 -0.01 -0.14 0.16 -0.04 3.95 3.93 3kfdH1 SER 95 HB3 -0.01 0.34 0.19 -0.04 3.93 4.41 3kfdH1 PRO 96 HA -0.01 0.03 0.54 -0.51 4.44 4.50 3kfdH1 PRO 96 HB2 -0.01 0.02 0.03 -0.04 2.28 2.28 3kfdH1 PRO 96 HB3 -0.01 0.04 0.14 -0.04 2.02 2.16 3kfdH1 PRO 96 HG2 -0.01 -0.11 0.20 -0.04 2.03 2.07 3kfdH1 PRO 96 HG3 -0.01 0.06 0.13 -0.04 2.03 2.17 3kfdH1 PRO 96 HD2 -0.01 0.07 0.30 -0.04 3.68 3.99 3kfdH1 PRO 96 HD3 -0.01 0.19 0.23 -0.04 3.65 4.02 3kfdH1 LYS 97 H -0.02 0.07 0.05 -0.55 8.42 7.97 3kfdH1 LYS 97 HA -0.02 0.20 0.76 -0.75 4.32 4.51 3kfdH1 LYS 97 HB2 -0.02 -0.03 0.02 -0.04 1.87 1.80 3kfdH1 LYS 97 HB3 -0.03 0.01 0.04 -0.04 1.79 1.77 3kfdH1 LYS 97 HG2 -0.02 0.06 -0.04 -0.04 1.46 1.42 3kfdH1 LYS 97 HG3 -0.01 -0.07 -0.06 -0.04 1.46 1.28 3kfdH1 LYS 97 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.61 3kfdH1 LYS 97 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 3kfdH1 LYS 97 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 3kfdH1 LYS 97 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3kfdH1 CYS 98 H -0.04 0.24 0.06 -0.55 8.50 8.22 3kfdH1 CYS 98 HA -0.05 0.33 0.68 -0.75 4.58 4.79 3kfdH1 CYS 98 HB2 -0.05 0.10 -0.17 -0.04 2.97 2.81 3kfdH1 CYS 98 HB3 -0.08 0.07 0.19 -0.04 2.97 3.11 3kfdH1 ILE 99 H -0.04 0.34 -0.11 -0.55 8.25 7.89 3kfdH1 ILE 99 HA -0.06 0.09 0.48 -0.75 4.18 3.93 3kfdH1 ILE 99 HB -0.02 0.07 0.01 -0.04 1.89 1.91 3kfdH1 ILE 99 HG12 -0.02 0.10 0.21 -0.04 1.49 1.74 3kfdH1 ILE 99 HG13 -0.03 -0.04 0.27 -0.04 1.21 1.38 3kfdH1 ILE 99 HG23 -0.02 -0.00 0.00 -0.04 0.93 0.87 3kfdH1 ILE 99 HD13 -0.01 -0.02 0.07 -0.04 0.88 0.89 3kfdH1 MET 100 H -0.15 0.33 0.17 -0.55 8.47 8.28 3kfdH1 MET 100 HA -0.14 0.07 0.25 -0.75 4.52 3.94 3kfdH1 MET 100 HB2 -0.43 0.01 -0.30 -0.04 2.15 1.38 3kfdH1 MET 100 HB3 -0.60 0.01 -0.06 -0.04 2.03 1.34 3kfdH1 MET 100 HG2 -0.43 -0.17 -0.05 -0.04 2.63 1.94 3kfdH1 MET 100 HG3 -1.42 -0.05 -0.19 -0.04 2.56 0.85 3kfdH1 MET 100 HE3 -0.51 0.01 -0.21 -0.04 2.10 1.35 3kfdH1 LYS 101 H -0.02 0.44 0.50 -0.55 8.42 8.79 3kfdH1 LYS 101 HA 0.02 0.07 0.74 -0.75 4.32 4.40 3kfdH1 LYS 101 HB2 -0.04 0.04 0.14 -0.04 1.87 1.97 3kfdH1 LYS 101 HB3 -0.04 -0.05 0.19 -0.04 1.79 1.85 3kfdH1 LYS 101 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.35 3kfdH1 LYS 101 HG3 -0.02 0.32 0.20 -0.04 1.46 1.93 3kfdH1 LYS 101 HD2 -0.01 -0.07 0.07 -0.04 1.69 1.64 3kfdH1 LYS 101 HD3 -0.02 -0.04 0.08 -0.04 1.68 1.66 3kfdH1 LYS 101 HE2 -0.02 0.06 0.07 -0.04 2.99 3.06 3kfdH1 LYS 101 HE3 -0.01 -0.01 0.05 -0.04 2.99 2.98 3kfdH1 GLU 102 H -0.10 0.10 0.24 -0.55 8.60 8.29 3kfdH1 GLU 102 HA -0.53 0.22 1.09 -0.75 4.29 4.32 3kfdH1 GLU 102 HB2 -0.74 0.02 0.02 -0.04 2.09 1.34 3kfdH1 GLU 102 HB3 -0.22 -0.04 0.11 -0.04 1.99 1.79 3kfdH1 GLU 102 HG2 -0.24 -0.03 -0.22 -0.04 2.34 1.82 3kfdH1 GLU 102 HG3 -0.66 0.04 0.07 -0.04 2.34 1.75 3kfdH1 LYS 103 H -0.19 0.73 0.39 -0.55 8.42 8.80 3kfdH1 LYS 103 HA -0.15 0.04 0.73 -0.75 4.32 4.19 3kfdH1 LYS 103 HB2 -0.17 0.01 -0.00 -0.04 1.87 1.67 3kfdH1 LYS 103 HB3 -0.69 0.04 -0.02 -0.04 1.79 1.08 3kfdH1 LYS 103 HG2 -0.68 -0.00 -0.00 -0.04 1.46 0.74 3kfdH1 LYS 103 HG3 -0.33 -0.03 -0.76 -0.04 1.46 0.30 3kfdH1 LYS 103 HD2 -0.34 -0.05 -0.19 -0.04 1.69 1.07 3kfdH1 LYS 103 HD3 -3.17 0.08 -0.10 -0.04 1.68 -1.55 3kfdH1 LYS 103 HE2 -0.19 -0.01 -0.17 -0.04 2.99 2.58 3kfdH1 LYS 103 HE3 -0.19 0.02 -0.16 -0.04 2.99 2.62 3kfdH1 LYS 104 H 0.01 0.13 0.14 -0.55 8.42 8.14 3kfdH1 LYS 104 HA 0.02 0.07 0.60 -0.75 4.32 4.26 3kfdH1 LYS 104 HB2 0.03 -0.00 0.15 -0.04 1.87 2.00 3kfdH1 LYS 104 HB3 0.02 0.01 0.00 -0.04 1.79 1.78 3kfdH1 LYS 104 HG2 -0.00 0.02 -0.00 -0.04 1.46 1.43 3kfdH1 LYS 104 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.41 3kfdH1 LYS 104 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 3kfdH1 LYS 104 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 3kfdH1 LYS 104 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 3kfdH1 LYS 104 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 3kfdH1 LYS 105 H 0.06 0.32 0.28 -0.55 8.42 8.52 3kfdH1 LYS 105 HA 0.00 0.15 0.72 -0.75 4.32 4.44 3kfdH1 LYS 105 HB2 0.11 0.03 -0.11 -0.04 1.87 1.86 3kfdH1 LYS 105 HB3 0.03 0.02 -0.10 -0.04 1.79 1.70 3kfdH1 LYS 105 HG2 -0.11 0.07 -0.48 -0.04 1.46 0.90 3kfdH1 LYS 105 HG3 -0.34 -0.04 -0.17 -0.04 1.46 0.87 3kfdH1 LYS 105 HD2 -0.19 -0.03 -0.05 -0.04 1.69 1.38 3kfdH1 LYS 105 HD3 -0.08 -0.03 0.01 -0.04 1.68 1.54 3kfdH1 LYS 105 HE2 -0.03 -0.00 0.27 -0.04 2.99 3.19 3kfdH1 LYS 105 HE3 -0.03 0.09 0.10 -0.04 2.99 3.10 3kfdH1 PRO 106 HA 0.02 -0.03 0.43 -0.51 4.44 4.34 3kfdH1 PRO 106 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 3kfdH1 PRO 106 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 3kfdH1 PRO 106 HG2 -0.01 0.04 0.11 -0.04 2.03 2.12 3kfdH1 PRO 106 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 3kfdH1 PRO 106 HD2 -0.02 0.14 0.22 -0.04 3.68 3.98 3kfdH1 PRO 106 HD3 -0.01 0.13 0.13 -0.04 3.65 3.86 3kfdH1 GLY 107 H 0.03 0.11 0.24 -0.55 8.43 8.26 3kfdH1 GLY 107 HA2 0.03 -0.01 0.36 -0.51 4.01 3.88 3kfdH1 GLY 107 HA3 0.03 0.03 0.38 -0.51 4.01 3.93 3kfdH1 GLU 108 H 0.07 0.38 -0.07 -0.55 8.60 8.44 3kfdH1 GLU 108 HA 0.08 0.15 0.55 -0.75 4.29 4.32 3kfdH1 GLU 108 HB2 0.11 -0.04 -0.04 -0.04 2.09 2.08 3kfdH1 GLU 108 HB3 0.07 0.10 -0.10 -0.04 1.99 2.01 3kfdH1 GLU 108 HG2 0.08 0.18 -0.49 -0.04 2.34 2.06 3kfdH1 GLU 108 HG3 0.15 -0.01 -0.33 -0.04 2.34 2.11 3kfdH1 THR 109 H 0.15 0.26 0.11 -0.55 8.28 8.25 3kfdH1 THR 109 HA 0.18 0.11 0.80 -0.75 4.39 4.73 3kfdH1 THR 109 HB 0.44 -0.00 0.06 -0.04 4.32 4.77 3kfdH1 THR 109 HG23 0.21 0.03 0.06 -0.04 1.22 1.48 3kfdH1 PHE 110 H 0.17 0.18 0.15 -0.55 8.34 8.28 3kfdH1 PHE 110 HA 0.20 0.18 0.94 -0.75 4.62 5.19 3kfdH1 PHE 110 HB2 0.08 -0.03 -0.30 -0.04 3.15 2.86 3kfdH1 PHE 110 HB3 -0.01 0.38 0.20 -0.04 3.06 3.59 3kfdH1 PHE 110 HD2 -0.01 -0.05 -0.22 -0.04 7.28 6.96 3kfdH1 PHE 110 HE2 0.14 -0.03 -0.15 -0.04 7.38 7.30 3kfdH1 PHE 110 HZ 0.40 -0.03 -0.11 -0.04 7.32 7.54 3kfdH1 PHE 111 H 0.30 0.64 0.27 -0.55 8.34 8.99 3kfdH1 PHE 111 HA 0.05 0.22 1.12 -0.75 4.62 5.26 3kfdH1 PHE 111 HB2 0.29 -0.04 0.14 -0.04 3.15 3.50 3kfdH1 PHE 111 HB3 -0.07 0.03 -0.06 -0.04 3.06 2.92 3kfdH1 PHE 111 HD2 0.13 0.05 -0.24 -0.04 7.28 7.18 3kfdH1 PHE 111 HE2 0.08 0.03 -0.07 -0.04 7.38 7.38 3kfdH1 PHE 111 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.23 3kfdH1 MET 112 H 0.01 0.58 0.26 -0.55 8.47 8.77 3kfdH1 MET 112 HA -0.03 0.20 1.01 -0.75 4.52 4.95 3kfdH1 MET 112 HB2 0.15 -0.03 -0.23 -0.04 2.15 1.99 3kfdH1 MET 112 HB3 0.03 -0.00 -0.10 -0.04 2.03 1.92 3kfdH1 MET 112 HG2 0.03 -0.02 0.02 -0.04 2.63 2.61 3kfdH1 MET 112 HG3 0.03 -0.07 -0.03 -0.04 2.56 2.44 3kfdH1 MET 112 HE3 0.12 0.02 -0.19 -0.04 2.10 2.01 3kfdH1 CYS 113 H -0.03 0.37 0.26 -0.55 8.50 8.56 3kfdH1 CYS 113 HA -0.03 0.12 0.67 -0.75 4.58 4.58 3kfdH1 CYS 113 HB2 -0.07 -0.09 -0.30 -0.04 2.97 2.47 3kfdH1 CYS 113 HB3 -0.09 0.05 -0.51 -0.04 2.97 2.37 3kfdH1 SER 114 H -0.03 0.29 0.21 -0.55 8.46 8.38 3kfdH1 SER 114 HA -0.05 0.13 0.62 -0.75 4.49 4.44 3kfdH1 SER 114 HB2 -0.01 0.13 0.16 -0.04 3.95 4.18 3kfdH1 SER 114 HB3 -0.01 0.00 -0.13 -0.04 3.93 3.75 3kfdH1 CYS 115 H -0.03 0.45 0.30 -0.55 8.50 8.67 3kfdH1 CYS 115 HA -0.02 0.22 0.41 -0.75 4.58 4.44 3kfdH1 CYS 115 HB2 -0.02 -0.12 0.01 -0.04 2.97 2.79 3kfdH1 CYS 115 HB3 -0.03 0.31 -0.40 -0.04 2.97 2.81 3kfdH1 SER 116 H -0.01 0.37 0.20 -0.55 8.46 8.47 3kfdH1 SER 116 HA -0.01 0.14 1.07 -0.75 4.49 4.93 3kfdH1 SER 116 HB2 -0.00 -0.06 0.20 -0.04 3.95 4.05 3kfdH1 SER 116 HB3 -0.01 0.25 0.11 -0.04 3.93 4.25 3kfdH1 SER 117 H -0.01 0.08 0.16 -0.55 8.46 8.14 3kfdH1 SER 117 HA 0.00 0.19 0.87 -0.75 4.49 4.79 3kfdH1 SER 117 HB2 -0.00 -0.08 0.20 -0.04 3.95 4.03 3kfdH1 SER 117 HB3 -0.00 0.00 0.16 -0.04 3.93 4.04 3kfdH1 ASP 118 H 0.00 0.12 0.17 -0.55 8.40 8.15 3kfdH1 ASP 118 HA 0.00 0.30 0.67 -0.75 4.63 4.85 3kfdH1 ASP 118 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 3kfdH1 ASP 118 HB3 0.01 -0.04 0.08 -0.04 2.70 2.71 3kfdH1 GLU 119 H 0.00 0.58 0.07 -0.55 8.60 8.70 3kfdH1 GLU 119 HA -0.00 -0.11 0.21 -0.75 4.29 3.64 3kfdH1 GLU 119 HB2 0.00 0.18 -0.30 -0.04 2.09 1.93 3kfdH1 GLU 119 HB3 0.00 -0.03 0.16 -0.04 1.99 2.07 3kfdH1 GLU 119 HG2 0.01 -0.05 -0.14 -0.04 2.34 2.12 3kfdH1 GLU 119 HG3 0.01 -0.01 -0.19 -0.04 2.34 2.11 3kfdH1 CYS 120 H -0.01 0.29 -0.46 -0.55 8.50 7.77 3kfdH1 CYS 120 HA -0.02 0.13 0.33 -0.75 4.58 4.28 3kfdH1 CYS 120 HB2 -0.03 0.01 -0.10 -0.04 2.97 2.82 3kfdH1 CYS 120 HB3 -0.02 0.04 -0.08 -0.04 2.97 2.87 3kfdH1 ASN 121 H -0.03 0.05 -0.24 -0.55 8.53 7.76 3kfdH1 ASN 121 HA -0.05 0.18 0.27 -0.75 4.76 4.41 3kfdH1 ASN 121 HB2 -0.07 0.09 -0.14 -0.04 2.88 2.72 3kfdH1 ASN 121 HB3 -0.07 -0.02 -0.20 -0.04 2.79 2.46 3kfdH1 ASN 121 HD21 -0.11 0.22 0.04 -0.04 7.03 7.15 3kfdH1 ASN 121 HD22 -0.11 0.22 0.13 -0.04 7.74 7.93 3kfdH1 ASP 122 H -0.02 0.33 -0.81 -0.55 8.40 7.35 3kfdH1 ASP 122 HA -0.00 0.06 0.65 -0.75 4.63 4.58 3kfdH1 ASP 122 HB2 -0.00 -0.08 0.01 -0.04 2.71 2.60 3kfdH1 ASP 122 HB3 -0.00 0.28 0.06 -0.04 2.70 2.99 3kfdH1 ASN 123 H -0.02 0.36 -0.14 -0.55 8.53 8.18 3kfdH1 ASN 123 HA -0.01 0.24 1.07 -0.75 4.76 5.31 3kfdH1 ASN 123 HB2 -0.01 -0.05 -0.06 -0.04 2.88 2.72 3kfdH1 ASN 123 HB3 -0.02 0.00 0.15 -0.04 2.79 2.88 3kfdH1 ASN 123 HD21 -0.00 -0.03 -0.06 -0.04 7.03 6.89 3kfdH1 ASN 123 HD22 -0.00 -0.03 -0.05 -0.04 7.74 7.62 3kfdH1 ILE 124 H -0.03 0.26 0.11 -0.55 8.25 8.04 3kfdH1 ILE 124 HA -0.13 0.20 0.65 -0.75 4.18 4.15 3kfdH1 ILE 124 HB -0.46 0.02 -0.06 -0.04 1.89 1.35 3kfdH1 ILE 124 HG12 -0.00 0.11 0.09 -0.04 1.49 1.64 3kfdH1 ILE 124 HG13 -0.03 -0.10 -0.00 -0.04 1.21 1.03 3kfdH1 ILE 124 HG23 -0.08 0.02 -0.18 -0.04 0.93 0.64 3kfdH1 ILE 124 HD13 0.07 0.01 -0.15 -0.04 0.88 0.78 3kfdH1 ILE 125 H -0.19 0.43 0.19 -0.55 8.25 8.13 3kfdH1 ILE 125 HA -0.05 0.20 0.97 -0.75 4.18 4.54 3kfdH1 ILE 125 HB -0.06 -0.04 0.14 -0.04 1.89 1.89 3kfdH1 ILE 125 HG12 -0.03 -0.04 -0.10 -0.04 1.49 1.28 3kfdH1 ILE 125 HG13 -0.04 0.11 -0.43 -0.04 1.21 0.81 3kfdH1 ILE 125 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.79 3kfdH1 ILE 125 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.68 3kfdH1 PHE 126 H 0.07 0.48 0.06 -0.55 8.34 8.39 3kfdH1 PHE 126 HA -0.11 0.13 0.28 -0.75 4.62 4.16 3kfdH1 PHE 126 HB2 -0.23 0.26 0.20 -0.04 3.15 3.34 3kfdH1 PHE 126 HB3 -0.25 -0.06 0.07 -0.04 3.06 2.78 3kfdH1 PHE 126 HD2 -0.70 0.17 -0.02 -0.04 7.28 6.68 3kfdH1 PHE 126 HE2 -1.31 -0.06 -0.13 -0.04 7.38 5.85 3kfdH1 PHE 126 HZ -1.93 -0.01 -0.10 -0.04 7.32 5.24