============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 5 1.000 -22.737-112.653 -3.537 -99.200 -91.000 HIS 7 0.900 -17.670-106.536 -1.914 -99.200 -91.000 PHE 14 1.000 -18.841-112.515 2.032 -99.200 -91.000 PHE 23 1.000 -25.359-101.691 -9.295 -99.200 -91.000 HIS 32 0.900 -17.396-108.926 -9.735 -99.200 -91.000 PHE 49 1.000 -30.149 -92.541 -9.847 -99.200 -91.000 TYR 56 0.840 -25.252-107.602 -16.602 -99.200 -91.000 HIS 62 0.900 -28.602-115.996 -2.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kfdK1 ALA 9 HA 0.01 -0.06 0.23 -0.75 4.34 3.76 3kfdK1 ALA 9 HB3 0.01 -0.04 0.05 -0.04 1.41 1.39 3kfdK1 LEU 10 H 0.01 0.34 0.18 -0.55 8.37 8.36 3kfdK1 LEU 10 HA 0.02 0.08 0.35 -0.75 4.35 4.05 3kfdK1 LEU 10 HB2 0.01 0.03 -0.02 -0.04 1.64 1.63 3kfdK1 LEU 10 HB3 0.01 -0.20 -0.11 -0.04 1.64 1.30 3kfdK1 LEU 10 HG 0.02 -0.36 0.07 -0.04 1.64 1.32 3kfdK1 LEU 10 HD13 0.02 0.02 -0.12 -0.04 0.93 0.82 3kfdK1 LEU 10 HD23 0.02 -0.00 -0.20 -0.04 0.89 0.67 3kfdK1 GLN 11 H 0.01 0.18 0.02 -0.55 8.47 8.14 3kfdK1 GLN 11 HA -0.01 0.08 0.63 -0.75 4.36 4.31 3kfdK1 GLN 11 HB2 0.05 0.31 -0.06 -0.04 2.15 2.41 3kfdK1 GLN 11 HB3 0.09 -0.09 0.05 -0.04 2.02 2.03 3kfdK1 GLN 11 HG2 0.15 -0.07 -0.10 -0.04 2.40 2.34 3kfdK1 GLN 11 HG3 0.04 0.01 0.01 -0.04 2.39 2.41 3kfdK1 GLN 11 HE21 0.14 -0.01 -0.03 -0.04 6.97 7.04 3kfdK1 GLN 11 HE22 0.66 -0.03 -0.04 -0.04 7.69 8.24 3kfdK1 CYS 12 H -0.07 0.69 0.36 -0.55 8.50 8.94 3kfdK1 CYS 12 HA -0.09 0.04 0.95 -0.75 4.58 4.73 3kfdK1 CYS 12 HB2 -0.01 -0.03 -0.11 -0.04 2.97 2.78 3kfdK1 CYS 12 HB3 0.03 0.00 0.06 -0.04 2.97 3.03 3kfdK1 PHE 13 H 0.11 0.11 0.13 -0.55 8.34 8.13 3kfdK1 PHE 13 HA -0.08 0.29 0.96 -0.75 4.62 5.04 3kfdK1 PHE 13 HB2 -0.00 -0.05 0.09 -0.04 3.15 3.15 3kfdK1 PHE 13 HB3 0.01 -0.08 0.12 -0.04 3.06 3.07 3kfdK1 PHE 13 HD2 0.13 -0.10 -0.11 -0.04 7.28 7.16 3kfdK1 PHE 13 HE2 0.11 -0.08 -0.07 -0.04 7.38 7.30 3kfdK1 PHE 13 HZ 0.02 -0.06 -0.01 -0.04 7.32 7.23 3kfdK1 CYS 14 H -0.40 0.45 -0.19 -0.55 8.50 7.81 3kfdK1 CYS 14 HA -0.01 0.12 0.60 -0.75 4.58 4.53 3kfdK1 CYS 14 HB2 -0.08 -0.02 -0.38 -0.04 2.97 2.44 3kfdK1 CYS 14 HB3 -0.16 0.11 -0.27 -0.04 2.97 2.60 3kfdK1 HIS 15 H 0.11 0.18 0.16 -0.55 8.41 8.31 3kfdK1 HIS 15 HA 0.19 0.28 0.84 -0.75 4.63 5.18 3kfdK1 HIS 15 HB2 0.24 0.01 0.11 -0.04 3.26 3.57 3kfdK1 HIS 15 HB3 0.12 0.15 0.28 -0.04 3.20 3.71 3kfdK1 HIS 15 HD2 0.23 0.03 0.07 -0.04 6.97 7.26 3kfdK1 HIS 15 HE1 0.06 -0.00 -0.02 -0.04 7.75 7.75 3kfdK1 LEU 16 H -0.09 0.07 0.16 -0.55 8.37 7.96 3kfdK1 LEU 16 HA -0.40 0.20 0.58 -0.75 4.35 3.98 3kfdK1 LEU 16 HB2 -0.12 -0.00 0.06 -0.04 1.64 1.54 3kfdK1 LEU 16 HB3 -0.16 0.03 0.17 -0.04 1.64 1.63 3kfdK1 LEU 16 HG -0.06 -0.04 0.09 -0.04 1.64 1.59 3kfdK1 LEU 16 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 3kfdK1 LEU 16 HD23 -0.34 0.03 -0.03 -0.04 0.89 0.51 3kfdK1 CYS 17 H -0.24 0.05 -0.56 -0.55 8.50 7.19 3kfdK1 CYS 17 HA -0.21 0.12 0.40 -0.75 4.58 4.14 3kfdK1 CYS 17 HB2 -0.25 -0.06 0.01 -0.04 2.97 2.62 3kfdK1 CYS 17 HB3 -0.18 0.08 0.08 -0.04 2.97 2.90 3kfdK1 THR 18 H -0.35 0.62 -0.24 -0.55 8.28 7.76 3kfdK1 THR 18 HA -0.93 0.09 0.23 -0.75 4.39 3.03 3kfdK1 THR 18 HB -0.18 -0.15 0.19 -0.04 4.32 4.15 3kfdK1 THR 18 HG23 -0.08 0.01 -0.05 -0.04 1.22 1.05 3kfdK1 LYS 19 H -0.16 0.14 -0.02 -0.55 8.42 7.83 3kfdK1 LYS 19 HA -0.08 0.11 0.55 -0.75 4.32 4.14 3kfdK1 LYS 19 HB2 -0.07 -0.02 0.14 -0.04 1.87 1.88 3kfdK1 LYS 19 HB3 -0.05 0.04 0.25 -0.04 1.79 1.98 3kfdK1 LYS 19 HG2 -0.03 0.02 0.06 -0.04 1.46 1.46 3kfdK1 LYS 19 HG3 -0.03 0.03 0.05 -0.04 1.46 1.48 3kfdK1 LYS 19 HD2 -0.06 -0.06 -0.12 -0.04 1.69 1.41 3kfdK1 LYS 19 HD3 -0.05 -0.00 0.04 -0.04 1.68 1.62 3kfdK1 LYS 19 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 3kfdK1 LYS 19 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3kfdK1 ASP 20 H -0.21 0.63 -0.65 -0.55 8.40 7.62 3kfdK1 ASP 20 HA -0.05 0.15 0.61 -0.75 4.63 4.58 3kfdK1 ASP 20 HB2 -0.15 0.01 -0.01 -0.04 2.71 2.53 3kfdK1 ASP 20 HB3 -0.07 0.01 0.12 -0.04 2.70 2.72 3kfdK1 ASN 21 H -0.03 0.15 0.10 -0.55 8.53 8.20 3kfdK1 ASN 21 HA 0.17 0.03 0.36 -0.75 4.76 4.57 3kfdK1 ASN 21 HB2 0.05 0.03 -0.24 -0.04 2.88 2.67 3kfdK1 ASN 21 HB3 0.10 0.03 0.22 -0.04 2.79 3.10 3kfdK1 ASN 21 HD21 0.05 -0.02 -0.00 -0.04 7.03 7.02 3kfdK1 ASN 21 HD22 0.06 0.01 0.00 -0.04 7.74 7.77 3kfdK1 PHE 22 H -0.30 0.28 -0.14 -0.55 8.34 7.64 3kfdK1 PHE 22 HA -0.20 -0.11 0.16 -0.75 4.62 3.71 3kfdK1 PHE 22 HB2 -0.14 -0.01 -0.11 -0.04 3.15 2.85 3kfdK1 PHE 22 HB3 -0.57 0.22 0.25 -0.04 3.06 2.92 3kfdK1 PHE 22 HD2 -0.03 -0.03 0.02 -0.04 7.28 7.20 3kfdK1 PHE 22 HE2 0.02 0.00 0.04 -0.04 7.38 7.41 3kfdK1 PHE 22 HZ 0.01 -0.05 0.01 -0.04 7.32 7.25 3kfdK1 THR 23 H -0.10 0.30 -0.18 -0.55 8.28 7.75 3kfdK1 THR 23 HA -0.16 -0.13 0.87 -0.75 4.39 4.21 3kfdK1 THR 23 HB -0.01 -0.10 0.21 -0.04 4.32 4.37 3kfdK1 THR 23 HG23 0.20 0.06 -0.01 -0.04 1.22 1.43 3kfdK1 CYS 24 H -0.08 0.56 0.27 -0.55 8.50 8.70 3kfdK1 CYS 24 HA -0.04 0.11 0.42 -0.75 4.58 4.32 3kfdK1 CYS 24 HB2 -0.03 -0.01 -0.05 -0.04 2.97 2.83 3kfdK1 CYS 24 HB3 -0.05 0.18 0.05 -0.04 2.97 3.10 3kfdK1 VAL 25 H -0.02 0.23 0.10 -0.55 8.24 8.00 3kfdK1 VAL 25 HA -0.01 0.06 0.93 -0.75 4.13 4.35 3kfdK1 VAL 25 HB 0.00 0.24 -0.07 -0.04 2.12 2.26 3kfdK1 VAL 25 HG13 0.01 0.01 -0.05 -0.04 0.97 0.91 3kfdK1 VAL 25 HG23 -0.00 -0.03 0.09 -0.04 0.95 0.97 3kfdK1 THR 26 H -0.00 0.09 -0.10 -0.55 8.28 7.71 3kfdK1 THR 26 HA -0.00 0.27 0.87 -0.75 4.39 4.77 3kfdK1 THR 26 HB 0.00 -0.42 0.13 -0.04 4.32 3.99 3kfdK1 THR 26 HG23 -0.01 -0.01 -0.25 -0.04 1.22 0.91 3kfdK1 ASP 27 H 0.00 -0.06 0.18 -0.55 8.40 7.97 3kfdK1 ASP 27 HA 0.01 0.20 0.71 -0.75 4.63 4.79 3kfdK1 ASP 27 HB2 0.00 0.05 0.21 -0.04 2.71 2.93 3kfdK1 ASP 27 HB3 0.00 0.19 0.05 -0.04 2.70 2.90 3kfdK1 GLY 28 H 0.01 -0.14 0.09 -0.55 8.43 7.84 3kfdK1 GLY 28 HA2 0.00 0.20 0.86 -0.51 4.01 4.56 3kfdK1 GLY 28 HA3 0.00 0.23 0.38 -0.51 4.01 4.11 3kfdK1 LEU 29 H 0.02 0.27 0.25 -0.55 8.37 8.36 3kfdK1 LEU 29 HA 0.03 0.20 0.69 -0.75 4.35 4.51 3kfdK1 LEU 29 HB2 0.05 -0.08 -0.16 -0.04 1.64 1.41 3kfdK1 LEU 29 HB3 0.04 0.16 -0.09 -0.04 1.64 1.71 3kfdK1 LEU 29 HG 0.02 -0.18 -0.72 -0.04 1.64 0.72 3kfdK1 LEU 29 HD13 0.02 0.02 -0.10 -0.04 0.93 0.83 3kfdK1 LEU 29 HD23 0.02 0.06 -0.08 -0.04 0.89 0.84 3kfdK1 CYS 30 H 0.05 0.56 0.19 -0.55 8.50 8.74 3kfdK1 CYS 30 HA 0.09 0.17 1.03 -0.75 4.58 5.11 3kfdK1 CYS 30 HB2 0.04 -0.00 0.11 -0.04 2.97 3.09 3kfdK1 CYS 30 HB3 0.08 0.06 0.04 -0.04 2.97 3.11 3kfdK1 PHE 31 H 0.22 0.59 0.33 -0.55 8.34 8.93 3kfdK1 PHE 31 HA 0.04 0.33 0.86 -0.75 4.62 5.10 3kfdK1 PHE 31 HB2 0.01 -0.04 -0.08 -0.04 3.15 3.00 3kfdK1 PHE 31 HB3 0.04 -0.11 0.01 -0.04 3.06 2.96 3kfdK1 PHE 31 HD2 0.02 -0.06 -0.22 -0.04 7.28 6.98 3kfdK1 PHE 31 HE2 0.01 0.18 -0.04 -0.04 7.38 7.49 3kfdK1 PHE 31 HZ 0.01 0.02 -0.02 -0.04 7.32 7.30 3kfdK1 VAL 32 H -0.91 0.40 0.39 -0.55 8.24 7.57 3kfdK1 VAL 32 HA -0.06 0.32 0.80 -0.75 4.13 4.43 3kfdK1 VAL 32 HB -0.14 0.03 -0.03 -0.04 2.12 1.94 3kfdK1 VAL 32 HG13 -0.04 -0.00 -0.05 -0.04 0.97 0.84 3kfdK1 VAL 32 HG23 -0.07 -0.04 0.04 -0.04 0.95 0.84 3kfdK1 SER 33 H -0.01 0.29 0.30 -0.55 8.46 8.49 3kfdK1 SER 33 HA -0.10 0.35 0.90 -0.75 4.49 4.88 3kfdK1 SER 33 HB2 0.08 0.07 0.30 -0.04 3.95 4.37 3kfdK1 SER 33 HB3 0.11 0.03 0.07 -0.04 3.93 4.11 3kfdK1 VAL 34 H 0.04 0.37 0.33 -0.55 8.24 8.43 3kfdK1 VAL 34 HA 0.14 0.15 0.63 -0.75 4.13 4.28 3kfdK1 VAL 34 HB 0.05 -0.03 0.18 -0.04 2.12 2.28 3kfdK1 VAL 34 HG13 -0.06 -0.01 -0.27 -0.04 0.97 0.59 3kfdK1 VAL 34 HG23 0.03 -0.04 -0.05 -0.04 0.95 0.85 3kfdK1 THR 35 H 0.07 0.15 0.15 -0.55 8.28 8.10 3kfdK1 THR 35 HA 0.05 0.14 0.48 -0.75 4.39 4.30 3kfdK1 THR 35 HB 0.04 0.01 0.20 -0.04 4.32 4.53 3kfdK1 THR 35 HG23 0.02 0.05 0.17 -0.04 1.22 1.42 3kfdK1 ASP 39 HA 0.01 -0.10 0.27 -0.75 4.63 4.06 3kfdK1 ASP 39 HB2 0.01 -0.05 0.12 -0.04 2.71 2.74 3kfdK1 ASP 39 HB3 0.01 0.00 0.41 -0.04 2.70 3.08 3kfdK1 LYS 40 H 0.01 0.01 0.12 -0.55 8.42 8.00 3kfdK1 LYS 40 HA 0.00 0.05 0.29 -0.75 4.32 3.90 3kfdK1 LYS 40 HB2 0.00 -0.03 0.02 -0.04 1.87 1.83 3kfdK1 LYS 40 HB3 -0.00 -0.03 0.12 -0.04 1.79 1.84 3kfdK1 LYS 40 HG2 0.00 0.02 0.06 -0.04 1.46 1.51 3kfdK1 LYS 40 HG3 0.00 0.00 0.11 -0.04 1.46 1.54 3kfdK1 LYS 40 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 3kfdK1 LYS 40 HD3 0.00 0.00 0.02 -0.04 1.68 1.67 3kfdK1 LYS 40 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 3kfdK1 LYS 40 HE3 0.00 0.00 0.02 -0.04 2.99 2.98 3kfdK1 VAL 41 H -0.00 0.18 0.18 -0.55 8.24 8.04 3kfdK1 VAL 41 HA 0.01 0.15 0.84 -0.75 4.13 4.38 3kfdK1 VAL 41 HB 0.01 -0.03 -0.02 -0.04 2.12 2.03 3kfdK1 VAL 41 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 3kfdK1 VAL 41 HG23 0.02 0.06 -0.12 -0.04 0.95 0.87 3kfdK1 ILE 42 H 0.01 0.26 0.20 -0.55 8.25 8.17 3kfdK1 ILE 42 HA -0.14 0.17 0.68 -0.75 4.18 4.14 3kfdK1 ILE 42 HB -0.08 -0.00 0.08 -0.04 1.89 1.85 3kfdK1 ILE 42 HG12 0.00 -0.05 -0.15 -0.04 1.49 1.25 3kfdK1 ILE 42 HG13 0.01 0.01 -0.21 -0.04 1.21 0.98 3kfdK1 ILE 42 HG23 -0.05 0.00 -0.15 -0.04 0.93 0.70 3kfdK1 ILE 42 HD13 0.01 0.01 -0.10 -0.04 0.88 0.75 3kfdK1 HIS 43 H -0.32 0.33 0.20 -0.55 8.41 8.07 3kfdK1 HIS 43 HA 0.01 0.07 0.26 -0.75 4.63 4.21 3kfdK1 HIS 43 HB2 -0.00 0.38 0.08 -0.04 3.26 3.68 3kfdK1 HIS 43 HB3 -0.00 -0.03 0.06 -0.04 3.20 3.19 3kfdK1 HIS 43 HD2 -0.03 -0.01 -0.16 -0.04 6.97 6.72 3kfdK1 HIS 43 HE1 -0.06 0.06 -0.06 -0.04 7.75 7.65 3kfdK1 ASN 44 H 0.18 0.17 0.12 -0.55 8.53 8.46 3kfdK1 ASN 44 HA 0.01 0.18 1.01 -0.75 4.76 5.21 3kfdK1 ASN 44 HB2 0.10 -0.01 -0.21 -0.04 2.88 2.72 3kfdK1 ASN 44 HB3 0.20 0.01 -0.04 -0.04 2.79 2.92 3kfdK1 ASN 44 HD21 0.37 -0.04 -0.00 -0.04 7.03 7.32 3kfdK1 ASN 44 HD22 0.17 0.01 -0.06 -0.04 7.74 7.82 3kfdK1 SER 45 H 0.24 0.15 0.22 -0.55 8.46 8.52 3kfdK1 SER 45 HA 0.24 0.43 0.98 -0.75 4.49 5.39 3kfdK1 SER 45 HB2 0.47 -0.11 -0.08 -0.04 3.95 4.19 3kfdK1 SER 45 HB3 0.35 0.15 0.13 -0.04 3.93 4.52 3kfdK1 MET 46 H 0.23 0.48 0.36 -0.55 8.47 9.00 3kfdK1 MET 46 HA 0.10 -0.07 0.53 -0.75 4.52 4.33 3kfdK1 MET 46 HB2 0.05 -0.08 0.19 -0.04 2.15 2.27 3kfdK1 MET 46 HB3 0.14 0.10 -0.41 -0.04 2.03 1.82 3kfdK1 MET 46 HG2 0.15 -0.09 -0.21 -0.04 2.63 2.45 3kfdK1 MET 46 HG3 0.02 0.29 -0.23 -0.04 2.56 2.59 3kfdK1 MET 46 HE3 -0.23 0.01 -0.07 -0.04 2.10 1.77 3kfdK1 CYS 47 H 0.03 0.10 0.12 -0.55 8.50 8.20 3kfdK1 CYS 47 HA 0.04 0.24 0.85 -0.75 4.58 4.96 3kfdK1 CYS 47 HB2 -0.00 0.00 -0.00 -0.04 2.97 2.93 3kfdK1 CYS 47 HB3 -0.00 -0.04 -0.13 -0.04 2.97 2.75 3kfdK1 ILE 48 H 0.02 0.28 0.15 -0.55 8.25 8.15 3kfdK1 ILE 48 HA -0.03 0.14 0.80 -0.75 4.18 4.34 3kfdK1 ILE 48 HB 0.01 -0.05 0.08 -0.04 1.89 1.89 3kfdK1 ILE 48 HG12 -0.09 0.08 -0.14 -0.04 1.49 1.30 3kfdK1 ILE 48 HG13 0.03 -0.07 -0.72 -0.04 1.21 0.42 3kfdK1 ILE 48 HG23 -0.06 0.05 -0.18 -0.04 0.93 0.70 3kfdK1 ILE 48 HD13 -0.03 0.01 -0.20 -0.04 0.88 0.61 3kfdK1 ALA 49 H -0.02 0.19 0.07 -0.55 8.40 8.10 3kfdK1 ALA 49 HA -0.01 -0.05 0.49 -0.75 4.34 4.02 3kfdK1 ALA 49 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 3kfdK1 GLU 50 H -0.00 0.15 0.15 -0.55 8.60 8.34 3kfdK1 GLU 50 HA -0.01 0.15 0.47 -0.75 4.29 4.15 3kfdK1 GLU 50 HB2 0.00 0.18 -0.13 -0.04 2.09 2.10 3kfdK1 GLU 50 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.97 3kfdK1 GLU 50 HG2 0.00 -0.02 -0.05 -0.04 2.34 2.23 3kfdK1 GLU 50 HG3 -0.00 -0.01 0.16 -0.04 2.34 2.45 3kfdK1 ILE 51 H -0.01 -0.02 -0.23 -0.55 8.25 7.45 3kfdK1 ILE 51 HA 0.00 0.18 0.48 -0.75 4.18 4.09 3kfdK1 ILE 51 HB -0.00 0.02 0.05 -0.04 1.89 1.91 3kfdK1 ILE 51 HG12 0.00 0.01 -0.14 -0.04 1.49 1.32 3kfdK1 ILE 51 HG13 0.00 0.04 0.09 -0.04 1.21 1.31 3kfdK1 ILE 51 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.80 3kfdK1 ILE 51 HD13 0.00 0.00 -0.01 -0.04 0.88 0.83 3kfdK1 ASP 52 H -0.02 0.15 -0.53 -0.55 8.40 7.46 3kfdK1 ASP 52 HA -0.01 0.15 0.60 -0.75 4.63 4.61 3kfdK1 ASP 52 HB2 -0.04 0.10 0.01 -0.04 2.71 2.73 3kfdK1 ASP 52 HB3 -0.07 0.00 0.00 -0.04 2.70 2.60 3kfdK1 LEU 53 H -0.03 0.17 -0.37 -0.55 8.37 7.59 3kfdK1 LEU 53 HA -0.09 -0.04 0.39 -0.75 4.35 3.86 3kfdK1 LEU 53 HB2 -0.01 0.19 0.21 -0.04 1.64 1.99 3kfdK1 LEU 53 HB3 -0.02 0.03 -0.00 -0.04 1.64 1.61 3kfdK1 LEU 53 HG -0.02 0.03 0.03 -0.04 1.64 1.64 3kfdK1 LEU 53 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 3kfdK1 LEU 53 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.70 3kfdK1 ILE 54 H -0.11 0.20 0.24 -0.55 8.25 8.04 3kfdK1 ILE 54 HA 0.04 0.03 0.94 -0.75 4.18 4.44 3kfdK1 ILE 54 HB 0.23 -0.02 0.12 -0.04 1.89 2.18 3kfdK1 ILE 54 HG12 0.02 0.13 -0.66 -0.04 1.49 0.95 3kfdK1 ILE 54 HG13 0.08 -0.03 -0.08 -0.04 1.21 1.14 3kfdK1 ILE 54 HG23 0.12 -0.01 -0.07 -0.04 0.93 0.93 3kfdK1 ILE 54 HD13 0.03 0.11 -0.17 -0.04 0.88 0.81 3kfdK1 PRO 55 HA 0.05 0.10 0.43 -0.51 4.44 4.51 3kfdK1 PRO 55 HB2 0.04 0.00 -0.05 -0.04 2.28 2.23 3kfdK1 PRO 55 HB3 0.05 0.05 0.06 -0.04 2.02 2.14 3kfdK1 PRO 55 HG2 0.05 -0.04 0.02 -0.04 2.03 2.02 3kfdK1 PRO 55 HG3 0.05 0.06 0.04 -0.04 2.03 2.15 3kfdK1 PRO 55 HD2 0.10 0.49 0.15 -0.04 3.68 4.39 3kfdK1 PRO 55 HD3 0.16 0.10 0.18 -0.04 3.65 4.05 3kfdK1 ARG 56 H 0.02 0.24 0.10 -0.55 8.46 8.26 3kfdK1 ARG 56 HA 0.01 0.09 0.24 -0.75 4.34 3.92 3kfdK1 ARG 56 HB2 0.01 -0.13 0.09 -0.04 1.90 1.83 3kfdK1 ARG 56 HB3 0.01 0.05 0.01 -0.04 1.80 1.82 3kfdK1 ARG 56 HG2 0.01 0.03 0.18 -0.04 1.67 1.84 3kfdK1 ARG 56 HG3 0.01 -0.03 0.07 -0.04 1.67 1.68 3kfdK1 ARG 56 HD2 0.01 -0.03 0.04 -0.04 3.22 3.20 3kfdK1 ARG 56 HD3 0.00 0.05 0.11 -0.04 3.22 3.34 3kfdK1 ASP 57 H 0.02 -0.00 -0.17 -0.55 8.40 7.69 3kfdK1 ASP 57 HA 0.01 0.01 0.31 -0.75 4.63 4.20 3kfdK1 ASP 57 HB2 0.02 -0.01 0.02 -0.04 2.71 2.70 3kfdK1 ASP 57 HB3 0.01 0.02 0.02 -0.04 2.70 2.71 3kfdK1 ARG 58 H 0.03 0.59 -0.32 -0.55 8.46 8.20 3kfdK1 ARG 58 HA 0.02 0.12 0.42 -0.75 4.34 4.14 3kfdK1 ARG 58 HB2 0.02 0.04 -0.21 -0.04 1.90 1.71 3kfdK1 ARG 58 HB3 0.03 -0.08 0.07 -0.04 1.80 1.78 3kfdK1 ARG 58 HG2 0.03 -0.00 -0.20 -0.04 1.67 1.46 3kfdK1 ARG 58 HG3 0.02 0.04 0.00 -0.04 1.67 1.69 3kfdK1 ARG 58 HD2 0.02 0.01 -0.03 -0.04 3.22 3.17 3kfdK1 ARG 58 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 3kfdK1 PRO 59 HA 0.01 0.12 -0.43 -0.51 4.44 3.63 3kfdK1 PRO 59 HB2 -0.14 -0.13 -0.10 -0.04 2.28 1.87 3kfdK1 PRO 59 HB3 -0.07 -0.11 -0.19 -0.04 2.02 1.62 3kfdK1 PRO 59 HG2 -0.02 -0.04 -0.04 -0.04 2.03 1.90 3kfdK1 PRO 59 HG3 -0.02 0.06 -0.07 -0.04 2.03 1.96 3kfdK1 PRO 59 HD2 0.01 0.16 -0.05 -0.04 3.68 3.76 3kfdK1 PRO 59 HD3 0.00 0.35 -0.21 -0.04 3.65 3.75 3kfdK1 PHE 60 H 0.15 0.64 0.39 -0.55 8.34 8.96 3kfdK1 PHE 60 HA 0.01 0.08 0.36 -0.75 4.62 4.32 3kfdK1 PHE 60 HB2 0.01 -0.01 0.12 -0.04 3.15 3.23 3kfdK1 PHE 60 HB3 0.00 0.06 0.21 -0.04 3.06 3.30 3kfdK1 PHE 60 HD2 -0.00 0.14 -0.03 -0.04 7.28 7.35 3kfdK1 PHE 60 HE2 -0.02 -0.01 0.00 -0.04 7.38 7.31 3kfdK1 PHE 60 HZ -0.02 -0.02 0.01 -0.04 7.32 7.25 3kfdK1 VAL 61 H -0.74 0.08 -0.31 -0.55 8.24 6.72 3kfdK1 VAL 61 HA -0.18 0.11 0.36 -0.75 4.13 3.67 3kfdK1 VAL 61 HB -0.29 0.02 -0.08 -0.04 2.12 1.73 3kfdK1 VAL 61 HG13 -0.64 0.00 -0.01 -0.04 0.97 0.28 3kfdK1 VAL 61 HG23 -0.36 -0.01 -0.10 -0.04 0.95 0.45 3kfdK1 CYS 62 H -0.05 0.34 -0.45 -0.55 8.50 7.79 3kfdK1 CYS 62 HA 0.16 0.16 0.60 -0.75 4.58 4.75 3kfdK1 CYS 62 HB2 0.01 0.11 -0.07 -0.04 2.97 2.98 3kfdK1 CYS 62 HB3 0.03 -0.01 -0.00 -0.04 2.97 2.94 3kfdK1 ALA 63 H 0.04 0.17 -0.38 -0.55 8.40 7.69 3kfdK1 ALA 63 HA 0.00 0.19 0.52 -0.75 4.34 4.30 3kfdK1 ALA 63 HB3 0.02 0.02 -0.13 -0.04 1.41 1.28 3kfdK1 THR 72 HA 0.03 -0.17 0.06 -0.75 4.39 3.55 3kfdK1 THR 72 HB 0.02 -0.02 0.12 -0.04 4.32 4.41 3kfdK1 THR 72 HG23 0.04 0.05 -0.00 -0.04 1.22 1.27 3kfdK1 THR 73 H 0.01 -0.07 0.11 -0.55 8.28 7.79 3kfdK1 THR 73 HA -0.08 0.27 0.77 -0.75 4.39 4.59 3kfdK1 THR 73 HB 0.08 -0.04 -0.09 -0.04 4.32 4.22 3kfdK1 THR 73 HG23 -0.24 -0.05 0.01 -0.04 1.22 0.90 3kfdK1 THR 74 H -0.42 0.21 0.09 -0.55 8.28 7.61 3kfdK1 THR 74 HA -0.28 0.34 0.89 -0.75 4.39 4.59 3kfdK1 THR 74 HB -0.04 0.07 -0.05 -0.04 4.32 4.25 3kfdK1 THR 74 HG23 -0.10 -0.01 -0.06 -0.04 1.22 1.01 3kfdK1 TYR 75 H -0.22 0.56 0.39 -0.55 8.29 8.47 3kfdK1 TYR 75 HA -0.10 0.21 1.00 -0.75 4.56 4.92 3kfdK1 TYR 75 HB2 -0.16 -0.03 0.10 -0.04 3.06 2.93 3kfdK1 TYR 75 HB3 -0.10 -0.03 0.06 -0.04 2.98 2.87 3kfdK1 TYR 75 HD2 -0.12 0.03 -0.09 -0.04 7.15 6.93 3kfdK1 TYR 75 HE2 -0.07 -0.01 -0.09 -0.04 6.85 6.64 3kfdK1 CYS 76 H 0.04 0.19 0.07 -0.55 8.50 8.26 3kfdK1 CYS 76 HA 0.04 0.43 0.94 -0.75 4.58 5.24 3kfdK1 CYS 76 HB2 0.03 0.03 0.14 -0.04 2.97 3.13 3kfdK1 CYS 76 HB3 0.06 -0.04 0.02 -0.04 2.97 2.97 3kfdK1 CYS 77 H 0.03 0.29 0.07 -0.55 8.50 8.34 3kfdK1 CYS 77 HA 0.03 0.09 0.45 -0.75 4.58 4.39 3kfdK1 CYS 77 HB2 0.00 -0.04 0.07 -0.04 2.97 2.96 3kfdK1 CYS 77 HB3 -0.00 0.06 0.12 -0.04 2.97 3.11 3kfdK1 ASN 78 H 0.02 0.16 0.10 -0.55 8.53 8.26 3kfdK1 ASN 78 HA 0.02 0.20 0.98 -0.75 4.76 5.20 3kfdK1 ASN 78 HB2 0.02 0.08 0.05 -0.04 2.88 2.98 3kfdK1 ASN 78 HB3 0.02 -0.03 0.22 -0.04 2.79 2.96 3kfdK1 ASN 78 HD21 0.01 -0.01 0.05 -0.04 7.03 7.05 3kfdK1 ASN 78 HD22 0.01 -0.02 0.10 -0.04 7.74 7.78 3kfdK1 GLN 79 H 0.02 0.14 -0.21 -0.55 8.47 7.88 3kfdK1 GLN 79 HA 0.03 0.19 0.59 -0.75 4.36 4.41 3kfdK1 GLN 79 HB2 0.02 -0.03 -0.07 -0.04 2.15 2.03 3kfdK1 GLN 79 HB3 0.03 -0.12 0.19 -0.04 2.02 2.08 3kfdK1 GLN 79 HG2 0.02 0.05 0.06 -0.04 2.40 2.48 3kfdK1 GLN 79 HG3 0.01 0.06 -0.63 -0.04 2.39 1.79 3kfdK1 GLN 79 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 3kfdK1 GLN 79 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 3kfdK1 ASP 80 H 0.06 0.21 0.11 -0.55 8.40 8.23 3kfdK1 ASP 80 HA 0.08 0.47 1.13 -0.75 4.63 5.55 3kfdK1 ASP 80 HB2 0.12 -0.04 0.11 -0.04 2.71 2.86 3kfdK1 ASP 80 HB3 0.32 0.05 0.02 -0.04 2.70 3.04 3kfdK1 HIS 81 H -0.06 0.34 0.23 -0.55 8.41 8.37 3kfdK1 HIS 81 HA 0.14 -0.07 0.30 -0.75 4.63 4.25 3kfdK1 HIS 81 HB2 0.05 0.12 -0.10 -0.04 3.26 3.29 3kfdK1 HIS 81 HB3 0.09 0.02 0.17 -0.04 3.20 3.43 3kfdK1 HIS 81 HD2 0.06 -0.10 -0.20 -0.04 6.97 6.68 3kfdK1 HIS 81 HE1 0.08 0.05 -0.01 -0.04 7.75 7.83 3kfdK1 CYS 82 H 0.04 0.02 -0.32 -0.55 8.50 7.70 3kfdK1 CYS 82 HA -0.02 0.28 0.78 -0.75 4.58 4.87 3kfdK1 CYS 82 HB2 -0.03 -0.01 0.11 -0.04 2.97 3.00 3kfdK1 CYS 82 HB3 0.01 0.09 -0.09 -0.04 2.97 2.93 3kfdK1 ASN 83 H -0.10 0.30 -0.36 -0.55 8.53 7.83 3kfdK1 ASN 83 HA -0.12 0.11 0.91 -0.75 4.76 4.91 3kfdK1 ASN 83 HB2 -0.37 0.01 0.08 -0.04 2.88 2.56 3kfdK1 ASN 83 HB3 -0.14 0.09 -0.02 -0.04 2.79 2.69 3kfdK1 ASN 83 HD21 0.20 -0.01 0.06 -0.04 7.03 7.24 3kfdK1 ASN 83 HD22 0.22 0.00 0.03 -0.04 7.74 7.95 3kfdK1 LYS 84 H -0.23 0.09 0.01 -0.55 8.42 7.74 3kfdK1 LYS 84 HA -0.18 0.11 0.28 -0.75 4.32 3.77 3kfdK1 LYS 84 HB2 -0.34 0.01 0.02 -0.04 1.87 1.52 3kfdK1 LYS 84 HB3 -0.23 -0.17 0.14 -0.04 1.79 1.48 3kfdK1 LYS 84 HG2 -0.20 0.02 -0.01 -0.04 1.46 1.24 3kfdK1 LYS 84 HG3 -0.21 -0.01 -0.09 -0.04 1.46 1.11 3kfdK1 LYS 84 HD2 -0.56 -0.01 -0.02 -0.04 1.69 1.06 3kfdK1 LYS 84 HD3 -0.46 0.01 -0.02 -0.04 1.68 1.17 3kfdK1 LYS 84 HE2 -0.21 0.01 -0.03 -0.04 2.99 2.72 3kfdK1 LYS 84 HE3 -0.19 0.00 -0.06 -0.04 2.99 2.70 3kfdK1 ILE 85 H -0.18 0.17 0.01 -0.55 8.25 7.70 3kfdK1 ILE 85 HA -0.27 0.21 0.42 -0.75 4.18 3.79 3kfdK1 ILE 85 HB 0.01 0.00 0.03 -0.04 1.89 1.88 3kfdK1 ILE 85 HG12 -0.11 -0.06 -0.16 -0.04 1.49 1.13 3kfdK1 ILE 85 HG13 -0.07 -0.01 0.01 -0.04 1.21 1.10 3kfdK1 ILE 85 HG23 -0.05 0.05 -0.16 -0.04 0.93 0.74 3kfdK1 ILE 85 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.76