============================================================================= 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 -25.119 -63.541 20.107 -99.200 -91.000 HIS 7 0.900 -21.467 -65.531 16.790 -99.200 -91.000 PHE 14 1.000 -27.769 -63.564 14.080 -99.200 -91.000 PHE 23 1.000 -17.691 -73.037 24.050 -99.200 -91.000 HIS 33 0.900 -15.850 -62.627 19.154 -99.200 -91.000 PHE 50 1.000 -15.315 -83.276 26.367 -99.200 -91.000 TYR 61 0.840 -17.026 -66.790 29.807 -99.200 -91.000 HIS 67 0.900 -30.178 -63.220 25.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kfdL1 ALA 9 HA -0.00 -0.03 0.12 -0.75 4.34 3.67 3kfdL1 ALA 9 HB3 0.01 -0.02 0.04 -0.04 1.41 1.39 3kfdL1 LEU 10 H -0.00 0.21 0.09 -0.55 8.37 8.13 3kfdL1 LEU 10 HA -0.00 -0.04 0.31 -0.75 4.35 3.86 3kfdL1 LEU 10 HB2 -0.00 0.08 0.01 -0.04 1.64 1.69 3kfdL1 LEU 10 HB3 -0.01 0.10 -0.10 -0.04 1.64 1.60 3kfdL1 LEU 10 HG -0.02 -0.11 -0.33 -0.04 1.64 1.14 3kfdL1 LEU 10 HD13 -0.00 0.02 -0.34 -0.04 0.93 0.57 3kfdL1 LEU 10 HD23 0.00 0.01 -0.25 -0.04 0.89 0.61 3kfdL1 GLN 11 H -0.04 0.07 0.04 -0.55 8.47 7.99 3kfdL1 GLN 11 HA -0.07 0.17 0.97 -0.75 4.36 4.68 3kfdL1 GLN 11 HB2 -0.02 0.18 -0.18 -0.04 2.15 2.09 3kfdL1 GLN 11 HB3 -0.07 -0.09 0.16 -0.04 2.02 1.98 3kfdL1 GLN 11 HG2 -0.16 0.02 -0.19 -0.04 2.40 2.03 3kfdL1 GLN 11 HG3 -0.04 -0.02 -0.24 -0.04 2.39 2.04 3kfdL1 GLN 11 HE21 0.14 -0.00 -0.04 -0.04 6.97 7.02 3kfdL1 GLN 11 HE22 0.18 -0.06 -0.02 -0.04 7.69 7.75 3kfdL1 CYS 12 H -0.08 0.41 0.23 -0.55 8.50 8.51 3kfdL1 CYS 12 HA -0.13 -0.07 0.75 -0.75 4.58 4.38 3kfdL1 CYS 12 HB2 0.00 0.09 -0.11 -0.04 2.97 2.91 3kfdL1 CYS 12 HB3 0.02 -0.06 0.18 -0.04 2.97 3.07 3kfdL1 PHE 13 H 0.15 0.00 0.22 -0.55 8.34 8.16 3kfdL1 PHE 13 HA 0.05 0.24 0.88 -0.75 4.62 5.04 3kfdL1 PHE 13 HB2 0.12 -0.04 0.11 -0.04 3.15 3.30 3kfdL1 PHE 13 HB3 0.04 -0.05 0.15 -0.04 3.06 3.15 3kfdL1 PHE 13 HD2 0.09 -0.09 -0.12 -0.04 7.28 7.11 3kfdL1 PHE 13 HE2 -0.35 -0.06 -0.03 -0.04 7.38 6.90 3kfdL1 PHE 13 HZ -0.52 -0.04 0.02 -0.04 7.32 6.73 3kfdL1 CYS 14 H -0.76 0.96 0.34 -0.55 8.50 8.50 3kfdL1 CYS 14 HA 0.02 0.27 0.75 -0.75 4.58 4.87 3kfdL1 CYS 14 HB2 -0.03 -0.06 -0.33 -0.04 2.97 2.51 3kfdL1 CYS 14 HB3 -0.10 0.06 -0.37 -0.04 2.97 2.52 3kfdL1 HIS 15 H 0.17 0.33 0.28 -0.55 8.41 8.65 3kfdL1 HIS 15 HA -0.19 0.23 0.65 -0.75 4.63 4.57 3kfdL1 HIS 15 HB2 0.01 -0.03 0.29 -0.04 3.26 3.50 3kfdL1 HIS 15 HB3 -0.00 0.03 0.04 -0.04 3.20 3.22 3kfdL1 HIS 15 HD2 -0.07 -0.02 0.03 -0.04 6.97 6.87 3kfdL1 HIS 15 HE1 -0.01 0.11 0.07 -0.04 7.75 7.88 3kfdL1 LEU 16 H 0.12 0.12 0.12 -0.55 8.37 8.18 3kfdL1 LEU 16 HA 0.12 0.11 0.33 -0.75 4.35 4.15 3kfdL1 LEU 16 HB2 0.04 0.01 0.02 -0.04 1.64 1.67 3kfdL1 LEU 16 HB3 0.04 0.02 0.13 -0.04 1.64 1.79 3kfdL1 LEU 16 HG 0.07 -0.04 0.12 -0.04 1.64 1.74 3kfdL1 LEU 16 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 3kfdL1 LEU 16 HD23 0.06 0.01 -0.00 -0.04 0.89 0.92 3kfdL1 CYS 17 H 0.08 0.07 -1.05 -0.55 8.50 7.05 3kfdL1 CYS 17 HA -0.02 0.07 0.39 -0.75 4.58 4.26 3kfdL1 CYS 17 HB2 -0.01 0.07 -0.13 -0.04 2.97 2.86 3kfdL1 CYS 17 HB3 -0.05 0.09 0.02 -0.04 2.97 3.00 3kfdL1 THR 18 H -0.03 0.52 -0.12 -0.55 8.28 8.09 3kfdL1 THR 18 HA -0.70 0.14 0.30 -0.75 4.39 3.38 3kfdL1 THR 18 HB -0.16 0.00 0.09 -0.04 4.32 4.21 3kfdL1 THR 18 HG23 0.04 0.03 0.04 -0.04 1.22 1.28 3kfdL1 LYS 19 H -0.14 0.15 0.04 -0.55 8.42 7.91 3kfdL1 LYS 19 HA -0.18 0.11 0.46 -0.75 4.32 3.95 3kfdL1 LYS 19 HB2 -0.08 -0.01 0.15 -0.04 1.87 1.88 3kfdL1 LYS 19 HB3 -0.08 0.03 0.25 -0.04 1.79 1.95 3kfdL1 LYS 19 HG2 -0.06 0.01 0.06 -0.04 1.46 1.43 3kfdL1 LYS 19 HG3 -0.08 0.03 0.07 -0.04 1.46 1.43 3kfdL1 LYS 19 HD2 -0.15 -0.06 -0.12 -0.04 1.69 1.33 3kfdL1 LYS 19 HD3 -0.08 -0.00 0.04 -0.04 1.68 1.60 3kfdL1 LYS 19 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 3kfdL1 LYS 19 HE3 -0.05 0.00 0.01 -0.04 2.99 2.91 3kfdL1 ASP 20 H -0.23 0.60 -1.13 -0.55 8.40 7.09 3kfdL1 ASP 20 HA -0.08 0.17 0.79 -0.75 4.63 4.76 3kfdL1 ASP 20 HB2 -0.08 0.03 0.05 -0.04 2.71 2.67 3kfdL1 ASP 20 HB3 -0.05 0.04 0.16 -0.04 2.70 2.81 3kfdL1 ASN 21 H -0.15 0.16 0.00 -0.55 8.53 8.00 3kfdL1 ASN 21 HA -0.07 0.01 0.36 -0.75 4.76 4.31 3kfdL1 ASN 21 HB2 0.01 0.07 0.13 -0.04 2.88 3.05 3kfdL1 ASN 21 HB3 0.02 -0.02 0.12 -0.04 2.79 2.87 3kfdL1 ASN 21 HD21 -0.01 -0.04 -0.14 -0.04 7.03 6.80 3kfdL1 ASN 21 HD22 -0.00 0.08 -0.16 -0.04 7.74 7.61 3kfdL1 PHE 22 H -0.22 0.20 -0.53 -0.55 8.34 7.23 3kfdL1 PHE 22 HA -0.22 0.17 0.32 -0.75 4.62 4.13 3kfdL1 PHE 22 HB2 -0.13 0.17 0.13 -0.04 3.15 3.27 3kfdL1 PHE 22 HB3 -0.53 -0.08 0.36 -0.04 3.06 2.77 3kfdL1 PHE 22 HD2 -0.13 0.03 -0.03 -0.04 7.28 7.11 3kfdL1 PHE 22 HE2 -0.04 0.02 -0.01 -0.04 7.38 7.31 3kfdL1 PHE 22 HZ -0.03 -0.07 0.01 -0.04 7.32 7.18 3kfdL1 THR 23 H -0.03 0.54 -0.03 -0.55 8.28 8.21 3kfdL1 THR 23 HA -0.12 0.02 0.98 -0.75 4.39 4.52 3kfdL1 THR 23 HB -0.00 0.13 0.08 -0.04 4.32 4.48 3kfdL1 THR 23 HG23 0.21 0.03 -0.24 -0.04 1.22 1.17 3kfdL1 CYS 24 H -0.06 0.61 0.18 -0.55 8.50 8.68 3kfdL1 CYS 24 HA -0.03 0.16 0.65 -0.75 4.58 4.61 3kfdL1 CYS 24 HB2 -0.02 0.01 -0.04 -0.04 2.97 2.87 3kfdL1 CYS 24 HB3 -0.03 0.09 -0.15 -0.04 2.97 2.84 3kfdL1 VAL 25 H -0.02 0.19 0.11 -0.55 8.24 7.97 3kfdL1 VAL 25 HA -0.03 0.18 1.12 -0.75 4.13 4.64 3kfdL1 VAL 25 HB -0.01 0.14 -0.03 -0.04 2.12 2.18 3kfdL1 VAL 25 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 3kfdL1 VAL 25 HG23 -0.01 -0.03 0.10 -0.04 0.95 0.97 3kfdL1 THR 26 H -0.02 0.24 -0.04 -0.55 8.28 7.91 3kfdL1 THR 26 HA -0.01 0.20 0.89 -0.75 4.39 4.72 3kfdL1 THR 26 HB -0.01 0.00 -0.23 -0.04 4.32 4.04 3kfdL1 THR 26 HG23 -0.01 0.07 -0.39 -0.04 1.22 0.84 3kfdL1 ASP 27 H -0.01 0.01 0.13 -0.55 8.40 7.98 3kfdL1 ASP 27 HA -0.01 0.33 0.86 -0.75 4.63 5.05 3kfdL1 ASP 27 HB2 -0.00 0.07 0.18 -0.04 2.71 2.92 3kfdL1 ASP 27 HB3 -0.01 0.09 0.05 -0.04 2.70 2.80 3kfdL1 GLY 28 H -0.01 -0.06 -0.14 -0.55 8.43 7.67 3kfdL1 GLY 28 HA2 -0.01 0.19 0.82 -0.51 4.01 4.50 3kfdL1 GLY 28 HA3 -0.01 0.15 0.33 -0.51 4.01 3.96 3kfdL1 LEU 29 H -0.00 0.41 0.19 -0.55 8.37 8.42 3kfdL1 LEU 29 HA 0.01 0.18 0.73 -0.75 4.35 4.52 3kfdL1 LEU 29 HB2 0.02 -0.01 -0.07 -0.04 1.64 1.54 3kfdL1 LEU 29 HB3 0.03 0.02 0.12 -0.04 1.64 1.76 3kfdL1 LEU 29 HG 0.01 -0.11 -0.62 -0.04 1.64 0.88 3kfdL1 LEU 29 HD13 0.02 0.00 -0.10 -0.04 0.93 0.81 3kfdL1 LEU 29 HD23 0.02 0.03 -0.05 -0.04 0.89 0.85 3kfdL1 CYS 30 H 0.01 0.56 0.35 -0.55 8.50 8.88 3kfdL1 CYS 30 HA 0.04 0.17 1.00 -0.75 4.58 5.03 3kfdL1 CYS 30 HB2 -0.01 0.05 0.12 -0.04 2.97 3.08 3kfdL1 CYS 30 HB3 0.00 -0.01 0.12 -0.04 2.97 3.05 3kfdL1 PHE 31 H 0.11 0.48 0.40 -0.55 8.34 8.77 3kfdL1 PHE 31 HA -0.14 0.28 1.03 -0.75 4.62 5.04 3kfdL1 PHE 31 HB2 -0.06 -0.01 -0.25 -0.04 3.15 2.79 3kfdL1 PHE 31 HB3 -0.04 -0.08 0.01 -0.04 3.06 2.90 3kfdL1 PHE 31 HD2 -0.05 -0.05 -0.21 -0.04 7.28 6.93 3kfdL1 PHE 31 HE2 -0.02 0.10 -0.09 -0.04 7.38 7.33 3kfdL1 PHE 31 HZ -0.01 -0.02 -0.10 -0.04 7.32 7.15 3kfdL1 VAL 32 H -0.92 0.47 0.30 -0.55 8.24 7.54 3kfdL1 VAL 32 HA -0.24 0.24 0.95 -0.75 4.13 4.32 3kfdL1 VAL 32 HB -0.23 0.05 -0.11 -0.04 2.12 1.79 3kfdL1 VAL 32 HG13 -0.06 -0.01 -0.15 -0.04 0.97 0.72 3kfdL1 VAL 32 HG23 -0.74 -0.02 -0.02 -0.04 0.95 0.13 3kfdL1 SER 33 H -0.14 0.56 0.25 -0.55 8.46 8.58 3kfdL1 SER 33 HA -0.18 0.28 0.98 -0.75 4.49 4.81 3kfdL1 SER 33 HB2 0.07 -0.00 -0.08 -0.04 3.95 3.90 3kfdL1 SER 33 HB3 -0.03 -0.03 -0.12 -0.04 3.93 3.71 3kfdL1 VAL 34 H -0.02 0.41 0.17 -0.55 8.24 8.25 3kfdL1 VAL 34 HA 0.07 0.20 1.09 -0.75 4.13 4.74 3kfdL1 VAL 34 HB -0.03 -0.02 0.13 -0.04 2.12 2.17 3kfdL1 VAL 34 HG13 -0.09 0.01 -0.20 -0.04 0.97 0.65 3kfdL1 VAL 34 HG23 -0.07 0.01 -0.14 -0.04 0.95 0.71 3kfdL1 THR 35 H 0.05 0.71 0.32 -0.55 8.28 8.81 3kfdL1 THR 35 HA 0.02 0.31 1.16 -0.75 4.39 5.12 3kfdL1 THR 35 HB 0.03 -0.11 -0.06 -0.04 4.32 4.15 3kfdL1 THR 35 HG23 0.03 0.04 -0.00 -0.04 1.22 1.25 3kfdL1 GLU 36 H 0.01 0.51 0.29 -0.55 8.60 8.86 3kfdL1 GLU 36 HA 0.00 0.01 0.65 -0.75 4.29 4.20 3kfdL1 GLU 36 HB2 0.00 -0.00 0.13 -0.04 2.09 2.18 3kfdL1 GLU 36 HB3 0.01 0.02 0.24 -0.04 1.99 2.22 3kfdL1 GLU 36 HG2 0.00 -0.06 0.03 -0.04 2.34 2.27 3kfdL1 GLU 36 HG3 0.00 0.23 -0.09 -0.04 2.34 2.44 3kfdL1 THR 37 H 0.01 0.12 0.26 -0.55 8.28 8.11 3kfdL1 THR 37 HA 0.01 0.16 0.72 -0.75 4.39 4.52 3kfdL1 THR 37 HB 0.01 0.11 0.07 -0.04 4.32 4.47 3kfdL1 THR 37 HG23 0.01 -0.07 -0.06 -0.04 1.22 1.07 3kfdL1 THR 38 H 0.01 0.21 0.10 -0.55 8.28 8.05 3kfdL1 THR 38 HA 0.01 0.18 0.46 -0.75 4.39 4.28 3kfdL1 THR 38 HB 0.01 -0.03 -0.06 -0.04 4.32 4.20 3kfdL1 THR 38 HG23 0.01 -0.01 0.05 -0.04 1.22 1.23 3kfdL1 VAL 41 HA 0.03 0.03 0.30 -0.75 4.13 3.73 3kfdL1 VAL 41 HB 0.05 -0.03 0.17 -0.04 2.12 2.27 3kfdL1 VAL 41 HG13 -0.08 0.00 -0.06 -0.04 0.97 0.78 3kfdL1 VAL 41 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.93 3kfdL1 ILE 42 H 0.05 0.16 0.13 -0.55 8.25 8.05 3kfdL1 ILE 42 HA 0.07 0.08 0.69 -0.75 4.18 4.27 3kfdL1 ILE 42 HB 0.03 0.00 0.12 -0.04 1.89 2.00 3kfdL1 ILE 42 HG12 0.02 0.02 -0.03 -0.04 1.49 1.46 3kfdL1 ILE 42 HG13 0.03 0.03 -0.02 -0.04 1.21 1.21 3kfdL1 ILE 42 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 3kfdL1 ILE 42 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 3kfdL1 HIS 43 H -0.10 0.22 0.18 -0.55 8.41 8.16 3kfdL1 HIS 43 HA -0.05 0.17 0.88 -0.75 4.63 4.87 3kfdL1 HIS 43 HB2 -0.05 0.06 -0.06 -0.04 3.26 3.18 3kfdL1 HIS 43 HB3 -0.03 -0.06 -0.04 -0.04 3.20 3.03 3kfdL1 HIS 43 HD2 -0.02 -0.00 -0.09 -0.04 6.97 6.81 3kfdL1 HIS 43 HE1 0.00 0.00 0.06 -0.04 7.75 7.77 3kfdL1 ASN 44 H -0.06 0.21 0.23 -0.55 8.53 8.35 3kfdL1 ASN 44 HA -0.85 0.20 1.00 -0.75 4.76 4.35 3kfdL1 ASN 44 HB2 -0.29 -0.07 0.15 -0.04 2.88 2.63 3kfdL1 ASN 44 HB3 -0.20 -0.01 0.03 -0.04 2.79 2.58 3kfdL1 ASN 44 HD21 0.04 -0.02 -0.15 -0.04 7.03 6.87 3kfdL1 ASN 44 HD22 0.00 -0.07 -0.03 -0.04 7.74 7.61 3kfdL1 SER 45 H 0.18 0.10 0.28 -0.55 8.46 8.48 3kfdL1 SER 45 HA 0.14 0.31 1.08 -0.75 4.49 5.27 3kfdL1 SER 45 HB2 0.22 0.08 0.20 -0.04 3.95 4.41 3kfdL1 SER 45 HB3 0.13 0.02 0.12 -0.04 3.93 4.16 3kfdL1 MET 46 H 0.19 0.51 0.44 -0.55 8.47 9.07 3kfdL1 MET 46 HA 0.07 0.06 0.78 -0.75 4.52 4.67 3kfdL1 MET 46 HB2 0.02 -0.01 0.07 -0.04 2.15 2.19 3kfdL1 MET 46 HB3 0.07 0.02 -0.25 -0.04 2.03 1.82 3kfdL1 MET 46 HG2 0.24 -0.00 -0.11 -0.04 2.63 2.72 3kfdL1 MET 46 HG3 -0.02 -0.00 -0.41 -0.04 2.56 2.09 3kfdL1 MET 46 HE3 -0.10 -0.00 -0.10 -0.04 2.10 1.86 3kfdL1 CYS 47 H 0.01 0.17 0.12 -0.55 8.50 8.26 3kfdL1 CYS 47 HA 0.02 0.25 1.00 -0.75 4.58 5.10 3kfdL1 CYS 47 HB2 -0.01 -0.01 -0.04 -0.04 2.97 2.87 3kfdL1 CYS 47 HB3 -0.01 -0.05 -0.15 -0.04 2.97 2.72 3kfdL1 ILE 48 H -0.00 0.56 0.14 -0.55 8.25 8.39 3kfdL1 ILE 48 HA -0.05 0.16 0.95 -0.75 4.18 4.48 3kfdL1 ILE 48 HB -0.10 0.09 -0.11 -0.04 1.89 1.73 3kfdL1 ILE 48 HG12 -0.00 0.05 -0.12 -0.04 1.49 1.38 3kfdL1 ILE 48 HG13 -0.03 -0.12 0.02 -0.04 1.21 1.04 3kfdL1 ILE 48 HG23 -0.16 0.00 -0.25 -0.04 0.93 0.48 3kfdL1 ILE 48 HD13 -0.09 0.02 -0.20 -0.04 0.88 0.57 3kfdL1 ALA 49 H -0.03 0.20 0.04 -0.55 8.40 8.07 3kfdL1 ALA 49 HA -0.02 -0.15 0.44 -0.75 4.34 3.86 3kfdL1 ALA 49 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 3kfdL1 GLU 50 H -0.01 0.13 0.04 -0.55 8.60 8.21 3kfdL1 GLU 50 HA -0.02 0.14 0.38 -0.75 4.29 4.04 3kfdL1 GLU 50 HB2 -0.01 0.18 0.02 -0.04 2.09 2.24 3kfdL1 GLU 50 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 3kfdL1 GLU 50 HG2 -0.01 -0.01 -0.08 -0.04 2.34 2.21 3kfdL1 GLU 50 HG3 -0.01 -0.00 0.10 -0.04 2.34 2.39 3kfdL1 ILE 51 H -0.01 0.02 -0.20 -0.55 8.25 7.51 3kfdL1 ILE 51 HA -0.01 0.11 0.34 -0.75 4.18 3.87 3kfdL1 ILE 51 HB -0.01 0.02 0.07 -0.04 1.89 1.93 3kfdL1 ILE 51 HG12 -0.00 0.04 0.09 -0.04 1.49 1.57 3kfdL1 ILE 51 HG13 -0.00 0.00 -0.01 -0.04 1.21 1.16 3kfdL1 ILE 51 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.78 3kfdL1 ILE 51 HD13 -0.01 0.01 -0.29 -0.04 0.88 0.55 3kfdL1 ASP 52 H -0.03 0.28 -0.78 -0.55 8.40 7.32 3kfdL1 ASP 52 HA -0.03 0.20 0.75 -0.75 4.63 4.80 3kfdL1 ASP 52 HB2 -0.05 -0.01 -0.04 -0.04 2.71 2.56 3kfdL1 ASP 52 HB3 -0.08 -0.01 0.09 -0.04 2.70 2.66 3kfdL1 LEU 53 H -0.04 0.65 -0.25 -0.55 8.37 8.19 3kfdL1 LEU 53 HA -0.11 0.02 0.69 -0.75 4.35 4.19 3kfdL1 LEU 53 HB2 -0.02 0.09 0.19 -0.04 1.64 1.85 3kfdL1 LEU 53 HB3 -0.03 0.04 -0.11 -0.04 1.64 1.49 3kfdL1 LEU 53 HG -0.03 -0.06 0.01 -0.04 1.64 1.52 3kfdL1 LEU 53 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 3kfdL1 LEU 53 HD23 -0.05 0.00 -0.13 -0.04 0.89 0.67 3kfdL1 ILE 54 H -0.15 0.17 -0.03 -0.55 8.25 7.68 3kfdL1 ILE 54 HA 0.04 0.10 0.87 -0.75 4.18 4.44 3kfdL1 ILE 54 HB 0.23 -0.02 0.10 -0.04 1.89 2.16 3kfdL1 ILE 54 HG12 -0.00 -0.08 -0.81 -0.04 1.49 0.56 3kfdL1 ILE 54 HG13 0.08 -0.00 -0.13 -0.04 1.21 1.11 3kfdL1 ILE 54 HG23 0.12 0.00 -0.08 -0.04 0.93 0.93 3kfdL1 ILE 54 HD13 0.03 0.09 -0.10 -0.04 0.88 0.85 3kfdL1 PRO 55 HA 0.04 0.15 0.32 -0.51 4.44 4.44 3kfdL1 PRO 55 HB2 0.03 -0.12 -0.14 -0.04 2.28 2.01 3kfdL1 PRO 55 HB3 0.04 0.05 0.06 -0.04 2.02 2.13 3kfdL1 PRO 55 HG2 0.05 0.06 0.03 -0.04 2.03 2.13 3kfdL1 PRO 55 HG3 0.07 0.04 -0.01 -0.04 2.03 2.09 3kfdL1 PRO 55 HD2 0.09 0.60 0.19 -0.04 3.68 4.52 3kfdL1 PRO 55 HD3 0.17 0.16 0.38 -0.04 3.65 4.32 3kfdL1 ARG 56 H 0.01 0.16 0.04 -0.55 8.46 8.13 3kfdL1 ARG 56 HA -0.00 0.08 0.23 -0.75 4.34 3.90 3kfdL1 ARG 56 HB2 0.01 -0.07 0.12 -0.04 1.90 1.92 3kfdL1 ARG 56 HB3 0.01 0.04 -0.05 -0.04 1.80 1.75 3kfdL1 ARG 56 HG2 0.00 -0.02 0.03 -0.04 1.67 1.64 3kfdL1 ARG 56 HG3 -0.00 0.01 0.06 -0.04 1.67 1.70 3kfdL1 ARG 56 HD2 0.00 0.24 0.10 -0.04 3.22 3.52 3kfdL1 ARG 56 HD3 0.01 -0.09 0.09 -0.04 3.22 3.18 3kfdL1 ASP 57 H 0.02 0.01 -0.21 -0.55 8.40 7.66 3kfdL1 ASP 57 HA 0.01 0.06 0.32 -0.75 4.63 4.27 3kfdL1 ASP 57 HB2 0.02 -0.05 0.00 -0.04 2.71 2.64 3kfdL1 ASP 57 HB3 0.02 0.05 -0.03 -0.04 2.70 2.69 3kfdL1 ARG 58 H 0.03 0.03 -0.55 -0.55 8.46 7.42 3kfdL1 ARG 58 HA 0.03 0.17 0.52 -0.75 4.34 4.31 3kfdL1 ARG 58 HB2 0.03 0.07 -0.07 -0.04 1.90 1.89 3kfdL1 ARG 58 HB3 0.04 -0.11 -0.03 -0.04 1.80 1.66 3kfdL1 ARG 58 HG2 0.06 -0.05 -0.09 -0.04 1.67 1.55 3kfdL1 ARG 58 HG3 0.05 0.07 -0.13 -0.04 1.67 1.62 3kfdL1 ARG 58 HD2 0.04 0.02 -0.03 -0.04 3.22 3.20 3kfdL1 ARG 58 HD3 0.04 -0.05 -0.03 -0.04 3.22 3.13 3kfdL1 PRO 59 HA -0.02 0.02 -0.05 -0.51 4.44 3.88 3kfdL1 PRO 59 HB2 -0.13 -0.15 -0.05 -0.04 2.28 1.90 3kfdL1 PRO 59 HB3 -0.08 -0.05 -0.06 -0.04 2.02 1.79 3kfdL1 PRO 59 HG2 -0.00 -0.05 0.03 -0.04 2.03 1.96 3kfdL1 PRO 59 HG3 -0.02 0.04 -0.02 -0.04 2.03 2.00 3kfdL1 PRO 59 HD2 0.01 0.13 -0.05 -0.04 3.68 3.73 3kfdL1 PRO 59 HD3 0.00 0.35 -0.09 -0.04 3.65 3.87 3kfdL1 PHE 60 H 0.07 0.53 0.25 -0.55 8.34 8.64 3kfdL1 PHE 60 HA 0.02 0.13 0.40 -0.75 4.62 4.42 3kfdL1 PHE 60 HB2 0.01 0.02 0.13 -0.04 3.15 3.27 3kfdL1 PHE 60 HB3 0.01 0.06 0.21 -0.04 3.06 3.30 3kfdL1 PHE 60 HD2 0.00 0.20 -0.04 -0.04 7.28 7.40 3kfdL1 PHE 60 HE2 -0.02 -0.03 -0.02 -0.04 7.38 7.27 3kfdL1 PHE 60 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.22 3kfdL1 VAL 61 H -0.66 0.03 -0.36 -0.55 8.24 6.69 3kfdL1 VAL 61 HA -0.22 0.10 0.32 -0.75 4.13 3.57 3kfdL1 VAL 61 HB -0.28 0.00 -0.12 -0.04 2.12 1.69 3kfdL1 VAL 61 HG13 -0.36 -0.00 -0.06 -0.04 0.97 0.50 3kfdL1 VAL 61 HG23 -0.82 0.01 0.03 -0.04 0.95 0.13 3kfdL1 CYS 62 H -0.04 0.35 -0.49 -0.55 8.50 7.78 3kfdL1 CYS 62 HA 0.19 0.11 0.60 -0.75 4.58 4.73 3kfdL1 CYS 62 HB2 0.04 0.16 -0.02 -0.04 2.97 3.10 3kfdL1 CYS 62 HB3 0.08 -0.06 0.08 -0.04 2.97 3.03 3kfdL1 ALA 63 H 0.08 0.18 -0.45 -0.55 8.40 7.66 3kfdL1 ALA 63 HA 0.08 0.16 0.82 -0.75 4.34 4.65 3kfdL1 ALA 63 HB3 0.09 -0.02 0.08 -0.04 1.41 1.51 3kfdL1 PRO 64 HA 0.13 -0.05 0.17 -0.51 4.44 4.17 3kfdL1 PRO 64 HB2 0.06 0.17 -0.00 -0.04 2.28 2.47 3kfdL1 PRO 64 HB3 0.09 -0.16 0.12 -0.04 2.02 2.03 3kfdL1 PRO 64 HG2 0.06 -0.01 0.07 -0.04 2.03 2.11 3kfdL1 PRO 64 HG3 0.06 0.20 0.17 -0.04 2.03 2.42 3kfdL1 PRO 64 HD2 0.08 0.09 0.26 -0.04 3.68 4.07 3kfdL1 PRO 64 HD3 0.10 0.18 -0.17 -0.04 3.65 3.71 3kfdL1 SER 65 H 0.09 0.01 0.09 -0.55 8.46 8.10 3kfdL1 SER 65 HA 0.05 0.23 0.81 -0.75 4.49 4.84 3kfdL1 SER 65 HB2 0.04 -0.14 0.20 -0.04 3.95 4.01 3kfdL1 SER 65 HB3 0.07 0.08 0.09 -0.04 3.93 4.13 3kfdL1 SER 66 H 0.03 0.12 0.08 -0.55 8.46 8.14 3kfdL1 SER 66 HA 0.03 0.19 0.37 -0.75 4.49 4.32 3kfdL1 SER 66 HB2 0.02 -0.02 0.15 -0.04 3.95 4.06 3kfdL1 SER 66 HB3 0.02 0.07 0.12 -0.04 3.93 4.10 3kfdL1 VAL 71 HA 0.01 -0.05 0.17 -0.75 4.13 3.52 3kfdL1 VAL 71 HB 0.01 -0.06 0.32 -0.04 2.12 2.35 3kfdL1 VAL 71 HG13 0.00 -0.01 0.04 -0.04 0.97 0.96 3kfdL1 VAL 71 HG23 0.01 -0.01 0.13 -0.04 0.95 1.04 3kfdL1 THR 72 H 0.02 0.19 0.33 -0.55 8.28 8.28 3kfdL1 THR 72 HA 0.02 0.35 1.16 -0.75 4.39 5.17 3kfdL1 THR 72 HB 0.04 0.01 -0.12 -0.04 4.32 4.21 3kfdL1 THR 72 HG23 0.05 -0.05 -0.06 -0.04 1.22 1.12 3kfdL1 THR 73 H 0.01 0.32 0.20 -0.55 8.28 8.26 3kfdL1 THR 73 HA 0.02 0.17 0.84 -0.75 4.39 4.67 3kfdL1 THR 73 HB 0.01 0.01 0.08 -0.04 4.32 4.38 3kfdL1 THR 73 HG23 0.00 -0.00 -0.18 -0.04 1.22 1.00 3kfdL1 THR 74 H 0.03 0.18 0.16 -0.55 8.28 8.10 3kfdL1 THR 74 HA -0.20 0.39 1.20 -0.75 4.39 5.02 3kfdL1 THR 74 HB -0.37 -0.01 0.05 -0.04 4.32 3.95 3kfdL1 THR 74 HG23 0.13 -0.03 -0.05 -0.04 1.22 1.23 3kfdL1 TYR 75 H -0.46 0.41 0.39 -0.55 8.29 8.08 3kfdL1 TYR 75 HA -0.04 0.16 0.49 -0.75 4.56 4.41 3kfdL1 TYR 75 HB2 -0.04 -0.01 0.22 -0.04 3.06 3.19 3kfdL1 TYR 75 HB3 -0.07 0.10 -0.21 -0.04 2.98 2.76 3kfdL1 TYR 75 HD2 -0.06 0.16 -0.16 -0.04 7.15 7.04 3kfdL1 TYR 75 HE2 -0.04 -0.03 -0.12 -0.04 6.85 6.61 3kfdL1 CYS 76 H 0.16 0.20 0.24 -0.55 8.50 8.55 3kfdL1 CYS 76 HA -0.12 0.31 1.08 -0.75 4.58 5.10 3kfdL1 CYS 76 HB2 0.07 -0.00 0.09 -0.04 2.97 3.09 3kfdL1 CYS 76 HB3 0.05 -0.04 0.11 -0.04 2.97 3.05 3kfdL1 CYS 77 H 0.00 0.36 0.32 -0.55 8.50 8.63 3kfdL1 CYS 77 HA 0.09 0.15 0.63 -0.75 4.58 4.70 3kfdL1 CYS 77 HB2 0.10 -0.10 0.07 -0.04 2.97 3.00 3kfdL1 CYS 77 HB3 0.25 0.18 0.00 -0.04 2.97 3.36 3kfdL1 ASN 78 H 0.05 0.21 0.11 -0.55 8.53 8.35 3kfdL1 ASN 78 HA 0.02 0.16 0.93 -0.75 4.76 5.12 3kfdL1 ASN 78 HB2 0.02 0.05 0.21 -0.04 2.88 3.12 3kfdL1 ASN 78 HB3 0.02 0.04 0.00 -0.04 2.79 2.81 3kfdL1 ASN 78 HD21 0.02 0.01 0.02 -0.04 7.03 7.03 3kfdL1 ASN 78 HD22 0.02 0.04 0.04 -0.04 7.74 7.79 3kfdL1 GLN 79 H 0.04 0.14 -0.16 -0.55 8.47 7.94 3kfdL1 GLN 79 HA 0.03 0.20 0.92 -0.75 4.36 4.75 3kfdL1 GLN 79 HB2 0.04 -0.04 0.03 -0.04 2.15 2.14 3kfdL1 GLN 79 HB3 0.04 0.11 -0.04 -0.04 2.02 2.10 3kfdL1 GLN 79 HG2 0.03 0.08 0.02 -0.04 2.40 2.49 3kfdL1 GLN 79 HG3 0.03 -0.09 -0.23 -0.04 2.39 2.06 3kfdL1 GLN 79 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 3kfdL1 GLN 79 HE22 0.02 0.01 -0.01 -0.04 7.69 7.68 3kfdL1 ASP 80 H 0.04 0.15 0.08 -0.55 8.40 8.12 3kfdL1 ASP 80 HA -0.02 -0.03 0.34 -0.75 4.63 4.16 3kfdL1 ASP 80 HB2 0.09 -0.02 0.12 -0.04 2.71 2.85 3kfdL1 ASP 80 HB3 0.21 0.08 -0.01 -0.04 2.70 2.95 3kfdL1 HIS 81 H -0.21 0.44 0.34 -0.55 8.41 8.44 3kfdL1 HIS 81 HA 0.10 -0.15 0.42 -0.75 4.63 4.24 3kfdL1 HIS 81 HB2 0.05 0.12 -0.13 -0.04 3.26 3.26 3kfdL1 HIS 81 HB3 0.07 -0.00 0.16 -0.04 3.20 3.38 3kfdL1 HIS 81 HD2 0.24 -0.00 -0.05 -0.04 6.97 7.11 3kfdL1 HIS 81 HE1 0.04 -0.02 -0.05 -0.04 7.75 7.68 3kfdL1 CYS 82 H 0.05 0.15 -0.09 -0.55 8.50 8.06 3kfdL1 CYS 82 HA 0.07 0.22 0.74 -0.75 4.58 4.85 3kfdL1 CYS 82 HB2 0.09 -0.03 0.12 -0.04 2.97 3.11 3kfdL1 CYS 82 HB3 0.06 0.13 -0.03 -0.04 2.97 3.09 3kfdL1 ASN 83 H 0.06 -0.03 -0.27 -0.55 8.53 7.75 3kfdL1 ASN 83 HA -0.09 0.15 0.43 -0.75 4.76 4.50 3kfdL1 ASN 83 HB2 0.15 -0.03 0.17 -0.04 2.88 3.14 3kfdL1 ASN 83 HB3 0.07 0.12 0.14 -0.04 2.79 3.08 3kfdL1 ASN 83 HD21 0.06 -0.14 0.25 -0.04 7.03 7.15 3kfdL1 ASN 83 HD22 0.08 0.29 0.21 -0.04 7.74 8.28 3kfdL1 LYS 84 H 0.04 0.59 -0.41 -0.55 8.42 8.08 3kfdL1 LYS 84 HA 0.01 0.05 0.07 -0.75 4.32 3.70 3kfdL1 LYS 84 HB2 0.05 0.00 -0.15 -0.04 1.87 1.73 3kfdL1 LYS 84 HB3 0.00 0.11 -0.08 -0.04 1.79 1.78 3kfdL1 LYS 84 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 3kfdL1 LYS 84 HG3 0.02 -0.00 -0.02 -0.04 1.46 1.41 3kfdL1 LYS 84 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 3kfdL1 LYS 84 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.56 3kfdL1 LYS 84 HE2 0.07 0.02 -0.11 -0.04 2.99 2.93 3kfdL1 LYS 84 HE3 -0.10 0.01 -0.05 -0.04 2.99 2.81