============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 20 1.000 37.851 19.381 42.219 -99.200 -91.000 PHE 25 1.000 37.305 13.355 53.151 -99.200 -91.000 TYR 32 0.840 31.389 6.025 55.015 -99.200 -91.000 PHE 47 1.000 35.364 13.354 33.575 -99.200 -91.000 PHE 54 1.000 39.809 14.873 40.416 -99.200 -91.000 TYR 56 0.840 31.554 6.830 47.291 -99.200 -91.000 TYR 68 0.840 22.385 5.978 34.054 -99.200 -91.000 TYR 71 0.840 15.589 2.383 36.959 -99.200 -91.000 HIS 75 0.900 15.623 7.531 36.047 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kovI1 GLY 2 HA2 0.00 -0.04 0.10 -0.51 4.01 3.56 3kovI1 GLY 2 HA3 0.00 -0.09 0.16 -0.51 4.01 3.57 3kovI1 ARG 3 H 0.00 0.04 0.07 -0.55 8.46 8.02 3kovI1 ARG 3 HA 0.00 0.04 0.36 -0.75 4.34 3.99 3kovI1 ARG 3 HB2 0.00 -0.06 0.09 -0.04 1.90 1.89 3kovI1 ARG 3 HB3 0.00 0.01 0.05 -0.04 1.80 1.82 3kovI1 ARG 3 HG2 0.00 -0.03 0.11 -0.04 1.67 1.71 3kovI1 ARG 3 HG3 0.00 -0.00 0.05 -0.04 1.67 1.68 3kovI1 ARG 3 HD2 0.00 0.05 0.04 -0.04 3.22 3.27 3kovI1 ARG 3 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 3kovI1 LYS 4 H 0.00 0.03 -0.17 -0.55 8.42 7.73 3kovI1 LYS 4 HA 0.00 0.19 0.94 -0.75 4.32 4.70 3kovI1 LYS 4 HB2 0.00 -0.09 0.01 -0.04 1.87 1.74 3kovI1 LYS 4 HB3 0.00 0.16 0.00 -0.04 1.79 1.92 3kovI1 LYS 4 HG2 0.00 0.05 0.00 -0.04 1.46 1.47 3kovI1 LYS 4 HG3 0.00 -0.07 -0.21 -0.04 1.46 1.14 3kovI1 LYS 4 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.58 3kovI1 LYS 4 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 3kovI1 LYS 4 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 3kovI1 LYS 4 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 3kovI1 LYS 5 H 0.00 0.09 0.12 -0.55 8.42 8.08 3kovI1 LYS 5 HA -0.00 0.16 0.70 -0.75 4.32 4.43 3kovI1 LYS 5 HB2 -0.00 0.06 0.08 -0.04 1.87 1.97 3kovI1 LYS 5 HB3 -0.00 -0.04 0.09 -0.04 1.79 1.79 3kovI1 LYS 5 HG2 -0.00 -0.04 -0.31 -0.04 1.46 1.07 3kovI1 LYS 5 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.47 3kovI1 LYS 5 HD2 -0.00 0.03 -0.00 -0.04 1.69 1.67 3kovI1 LYS 5 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.57 3kovI1 LYS 5 HE2 -0.00 -0.04 -0.09 -0.04 2.99 2.82 3kovI1 LYS 5 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 3kovI1 ILE 6 H -0.00 0.22 0.14 -0.55 8.25 8.06 3kovI1 ILE 6 HA 0.00 0.18 0.94 -0.75 4.18 4.54 3kovI1 ILE 6 HB 0.00 0.03 -0.04 -0.04 1.89 1.84 3kovI1 ILE 6 HG12 0.00 -0.03 -0.22 -0.04 1.49 1.20 3kovI1 ILE 6 HG13 0.00 -0.02 -0.08 -0.04 1.21 1.06 3kovI1 ILE 6 HG23 0.00 0.02 -0.28 -0.04 0.93 0.64 3kovI1 ILE 6 HD13 -0.00 0.02 0.07 -0.04 0.88 0.92 3kovI1 GLN 7 H 0.00 0.15 0.09 -0.55 8.47 8.17 3kovI1 GLN 7 HA 0.00 0.11 0.73 -0.75 4.36 4.45 3kovI1 GLN 7 HB2 0.00 -0.03 0.05 -0.04 2.15 2.14 3kovI1 GLN 7 HB3 0.00 0.07 -0.06 -0.04 2.02 1.99 3kovI1 GLN 7 HG2 0.00 -0.03 -0.05 -0.04 2.40 2.28 3kovI1 GLN 7 HG3 0.00 0.02 -0.02 -0.04 2.39 2.34 3kovI1 GLN 7 HE21 0.00 0.03 -0.09 -0.04 6.97 6.87 3kovI1 GLN 7 HE22 0.00 -0.02 -0.20 -0.04 7.69 7.42 3kovI1 ILE 8 H 0.00 0.17 0.13 -0.55 8.25 8.00 3kovI1 ILE 8 HA 0.00 0.01 0.39 -0.75 4.18 3.84 3kovI1 ILE 8 HB 0.00 -0.01 0.14 -0.04 1.89 1.98 3kovI1 ILE 8 HG12 0.00 0.00 0.15 -0.04 1.49 1.60 3kovI1 ILE 8 HG13 -0.00 0.02 0.05 -0.04 1.21 1.24 3kovI1 ILE 8 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.82 3kovI1 ILE 8 HD13 -0.00 0.01 -0.03 -0.04 0.88 0.81 3kovI1 THR 9 H 0.01 0.28 0.24 -0.55 8.28 8.26 3kovI1 THR 9 HA 0.01 0.03 0.42 -0.75 4.39 4.10 3kovI1 THR 9 HB 0.01 -0.00 -0.06 -0.04 4.32 4.22 3kovI1 THR 9 HG23 0.01 0.10 0.09 -0.04 1.22 1.38 3kovI1 ARG 10 H 0.01 0.13 0.08 -0.55 8.46 8.13 3kovI1 ARG 10 HA 0.02 -0.02 0.24 -0.75 4.34 3.83 3kovI1 ARG 10 HB2 0.01 0.00 0.10 -0.04 1.90 1.97 3kovI1 ARG 10 HB3 0.01 -0.00 0.08 -0.04 1.80 1.84 3kovI1 ARG 10 HG2 0.01 0.18 -0.43 -0.04 1.67 1.39 3kovI1 ARG 10 HG3 0.01 -0.04 -0.02 -0.04 1.67 1.58 3kovI1 ARG 10 HD2 0.01 -0.02 -0.09 -0.04 3.22 3.07 3kovI1 ARG 10 HD3 0.00 0.02 -0.06 -0.04 3.22 3.15 3kovI1 ILE 11 H 0.02 0.08 0.19 -0.55 8.25 7.99 3kovI1 ILE 11 HA 0.01 0.07 0.58 -0.75 4.18 4.09 3kovI1 ILE 11 HB 0.02 -0.04 0.12 -0.04 1.89 1.94 3kovI1 ILE 11 HG12 0.02 0.01 0.11 -0.04 1.49 1.58 3kovI1 ILE 11 HG13 0.02 0.01 -0.04 -0.04 1.21 1.15 3kovI1 ILE 11 HG23 0.01 -0.03 -0.15 -0.04 0.93 0.72 3kovI1 ILE 11 HD13 0.01 0.05 0.03 -0.04 0.88 0.93 3kovI1 MET 12 H 0.01 0.17 0.21 -0.55 8.47 8.31 3kovI1 MET 12 HA 0.00 0.13 0.39 -0.75 4.52 4.30 3kovI1 MET 12 HB2 0.00 -0.04 0.12 -0.04 2.15 2.20 3kovI1 MET 12 HB3 0.00 -0.00 0.06 -0.04 2.03 2.05 3kovI1 MET 12 HG2 0.00 0.08 0.08 -0.04 2.63 2.75 3kovI1 MET 12 HG3 0.00 -0.00 0.04 -0.04 2.56 2.56 3kovI1 MET 12 HE3 0.00 -0.01 0.03 -0.04 2.10 2.09 3kovI1 ASP 13 H 0.01 0.05 -0.14 -0.55 8.40 7.76 3kovI1 ASP 13 HA 0.00 0.14 0.52 -0.75 4.63 4.55 3kovI1 ASP 13 HB2 0.00 0.13 0.12 -0.04 2.71 2.92 3kovI1 ASP 13 HB3 0.01 -0.02 0.18 -0.04 2.70 2.83 3kovI1 GLU 14 H 0.00 0.31 0.27 -0.55 8.60 8.63 3kovI1 GLU 14 HA -0.00 0.10 0.21 -0.75 4.29 3.84 3kovI1 GLU 14 HB2 -0.00 -0.03 0.12 -0.04 2.09 2.13 3kovI1 GLU 14 HB3 -0.01 0.02 0.07 -0.04 1.99 2.03 3kovI1 GLU 14 HG2 -0.00 0.08 0.17 -0.04 2.34 2.54 3kovI1 GLU 14 HG3 -0.00 0.03 0.08 -0.04 2.34 2.40 3kovI1 ARG 15 H 0.00 -0.03 -0.69 -0.55 8.46 7.18 3kovI1 ARG 15 HA 0.00 0.19 0.60 -0.75 4.34 4.38 3kovI1 ARG 15 HB2 0.00 -0.03 0.06 -0.04 1.90 1.90 3kovI1 ARG 15 HB3 0.01 0.04 -0.05 -0.04 1.80 1.76 3kovI1 ARG 15 HG2 0.01 0.03 0.01 -0.04 1.67 1.67 3kovI1 ARG 15 HG3 0.00 0.01 -0.07 -0.04 1.67 1.57 3kovI1 ARG 15 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 3kovI1 ARG 15 HD3 0.00 0.04 -0.02 -0.04 3.22 3.21 3kovI1 ASN 16 H 0.01 0.10 0.09 -0.55 8.53 8.19 3kovI1 ASN 16 HA 0.01 0.08 0.46 -0.75 4.76 4.55 3kovI1 ASN 16 HB2 0.01 -0.01 0.16 -0.04 2.88 3.01 3kovI1 ASN 16 HB3 0.01 0.01 0.05 -0.04 2.79 2.83 3kovI1 ASN 16 HD21 0.01 0.05 0.03 -0.04 7.03 7.08 3kovI1 ASN 16 HD22 0.01 -0.00 0.04 -0.04 7.74 7.75 3kovI1 ARG 17 H 0.01 0.58 -0.28 -0.55 8.46 8.22 3kovI1 ARG 17 HA 0.04 0.02 0.48 -0.75 4.34 4.12 3kovI1 ARG 17 HB2 0.01 0.08 -0.08 -0.04 1.90 1.88 3kovI1 ARG 17 HB3 0.00 0.06 -0.12 -0.04 1.80 1.70 3kovI1 ARG 17 HG2 -0.02 0.01 -0.18 -0.04 1.67 1.44 3kovI1 ARG 17 HG3 0.03 -0.09 -0.07 -0.04 1.67 1.50 3kovI1 ARG 17 HD2 0.01 -0.08 -0.01 -0.04 3.22 3.10 3kovI1 ARG 17 HD3 0.01 0.26 -0.01 -0.04 3.22 3.44 3kovI1 GLN 18 H 0.01 0.35 -0.21 -0.55 8.47 8.06 3kovI1 GLN 18 HA -0.01 -0.03 0.32 -0.75 4.36 3.88 3kovI1 GLN 18 HB2 -0.01 0.28 0.31 -0.04 2.15 2.69 3kovI1 GLN 18 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 3kovI1 GLN 18 HG2 -0.08 -0.07 0.09 -0.04 2.40 2.30 3kovI1 GLN 18 HG3 -0.02 0.02 0.06 -0.04 2.39 2.41 3kovI1 GLN 18 HE21 0.07 0.01 0.04 -0.04 6.97 7.05 3kovI1 GLN 18 HE22 -0.06 -0.06 0.10 -0.04 7.69 7.64 3kovI1 VAL 19 H 0.03 0.46 -0.32 -0.55 8.24 7.86 3kovI1 VAL 19 HA 0.04 0.06 0.49 -0.75 4.13 3.97 3kovI1 VAL 19 HB 0.02 0.01 0.18 -0.04 2.12 2.29 3kovI1 VAL 19 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.85 3kovI1 VAL 19 HG23 0.02 0.10 -0.01 -0.04 0.95 1.01 3kovI1 THR 20 H 0.04 0.79 0.10 -0.55 8.28 8.66 3kovI1 THR 20 HA 0.02 -0.02 0.41 -0.75 4.39 4.05 3kovI1 THR 20 HB 0.05 0.06 0.21 -0.04 4.32 4.60 3kovI1 THR 20 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 3kovI1 PHE 21 H 0.17 0.71 -0.20 -0.55 8.34 8.46 3kovI1 PHE 21 HA -0.06 -0.03 0.36 -0.75 4.62 4.14 3kovI1 PHE 21 HB2 -0.05 0.01 0.06 -0.04 3.15 3.13 3kovI1 PHE 21 HB3 -0.06 0.17 0.10 -0.04 3.06 3.22 3kovI1 PHE 21 HD2 -0.13 0.04 -0.10 -0.04 7.28 7.05 3kovI1 PHE 21 HE2 -0.56 0.02 -0.11 -0.04 7.38 6.69 3kovI1 PHE 21 HZ -0.93 0.01 -0.15 -0.04 7.32 6.21 3kovI1 THR 22 H 0.17 0.43 -0.19 -0.55 8.28 8.15 3kovI1 THR 22 HA -0.04 -0.02 0.33 -0.75 4.39 3.90 3kovI1 THR 22 HB 0.05 0.13 0.20 -0.04 4.32 4.66 3kovI1 THR 22 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.13 3kovI1 LYS 23 H 0.00 0.49 -0.14 -0.55 8.42 8.22 3kovI1 LYS 23 HA 0.02 0.04 0.43 -0.75 4.32 4.05 3kovI1 LYS 23 HB2 -0.00 0.04 0.20 -0.04 1.87 2.06 3kovI1 LYS 23 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 3kovI1 LYS 23 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 3kovI1 LYS 23 HG3 0.01 0.26 0.00 -0.04 1.46 1.70 3kovI1 LYS 23 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 3kovI1 LYS 23 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 3kovI1 LYS 23 HE2 0.01 -0.04 -0.09 -0.04 2.99 2.83 3kovI1 LYS 23 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 3kovI1 ARG 24 H -0.06 0.72 0.09 -0.55 8.46 8.66 3kovI1 ARG 24 HA -0.05 0.01 0.42 -0.75 4.34 3.97 3kovI1 ARG 24 HB2 -0.09 0.15 0.13 -0.04 1.90 2.04 3kovI1 ARG 24 HB3 -0.09 -0.05 -0.00 -0.04 1.80 1.61 3kovI1 ARG 24 HG2 -0.04 -0.01 0.03 -0.04 1.67 1.61 3kovI1 ARG 24 HG3 -0.03 -0.00 0.06 -0.04 1.67 1.66 3kovI1 ARG 24 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.13 3kovI1 ARG 24 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.09 3kovI1 LYS 25 H -0.28 0.72 -0.13 -0.55 8.42 8.17 3kovI1 LYS 25 HA -0.26 -0.05 0.36 -0.75 4.32 3.61 3kovI1 LYS 25 HB2 -0.87 -0.01 0.07 -0.04 1.87 1.01 3kovI1 LYS 25 HB3 -0.37 0.17 0.09 -0.04 1.79 1.64 3kovI1 LYS 25 HG2 -0.12 0.02 -0.27 -0.04 1.46 1.05 3kovI1 LYS 25 HG3 -0.23 -0.08 -0.03 -0.04 1.46 1.08 3kovI1 LYS 25 HD2 -0.14 -0.05 -0.10 -0.04 1.69 1.35 3kovI1 LYS 25 HD3 -0.79 -0.04 -0.09 -0.04 1.68 0.72 3kovI1 LYS 25 HE2 -0.35 -0.03 -0.08 -0.04 2.99 2.49 3kovI1 LYS 25 HE3 -0.44 0.02 -0.10 -0.04 2.99 2.43 3kovI1 PHE 26 H 0.05 0.44 -0.40 -0.55 8.34 7.88 3kovI1 PHE 26 HA -0.09 0.01 0.41 -0.75 4.62 4.20 3kovI1 PHE 26 HB2 -0.06 0.03 0.12 -0.04 3.15 3.21 3kovI1 PHE 26 HB3 -0.06 0.19 0.17 -0.04 3.06 3.32 3kovI1 PHE 26 HD2 -0.04 0.01 -0.02 -0.04 7.28 7.19 3kovI1 PHE 26 HE2 -0.04 0.00 -0.02 -0.04 7.38 7.28 3kovI1 PHE 26 HZ -0.04 0.01 -0.01 -0.04 7.32 7.23 3kovI1 GLY 27 H -0.02 0.38 -0.05 -0.55 8.43 8.20 3kovI1 GLY 27 HA2 -0.24 0.00 0.43 -0.51 4.01 3.70 3kovI1 GLY 27 HA3 -0.10 0.05 0.34 -0.51 4.01 3.79 3kovI1 LEU 28 H -0.14 0.84 -0.06 -0.55 8.37 8.46 3kovI1 LEU 28 HA -0.13 -0.02 0.37 -0.75 4.35 3.81 3kovI1 LEU 28 HB2 -0.13 0.08 0.06 -0.04 1.64 1.60 3kovI1 LEU 28 HB3 -0.15 0.11 0.08 -0.04 1.64 1.65 3kovI1 LEU 28 HG -0.10 -0.03 -0.13 -0.04 1.64 1.33 3kovI1 LEU 28 HD13 -0.09 -0.02 0.01 -0.04 0.93 0.80 3kovI1 LEU 28 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 3kovI1 MET 29 H -0.21 0.58 -0.16 -0.55 8.47 8.14 3kovI1 MET 29 HA -0.42 -0.06 0.31 -0.75 4.52 3.60 3kovI1 MET 29 HB2 -0.22 0.13 0.11 -0.04 2.15 2.13 3kovI1 MET 29 HB3 -0.24 -0.07 0.02 -0.04 2.03 1.70 3kovI1 MET 29 HG2 -0.09 -0.12 -0.04 -0.04 2.63 2.34 3kovI1 MET 29 HG3 -0.09 0.44 0.09 -0.04 2.56 2.96 3kovI1 MET 29 HE3 0.08 -0.03 -0.22 -0.04 2.10 1.89 3kovI1 LYS 30 H -0.46 0.63 -0.23 -0.55 8.42 7.81 3kovI1 LYS 30 HA -0.21 -0.01 0.40 -0.75 4.32 3.74 3kovI1 LYS 30 HB2 -0.80 0.03 0.12 -0.04 1.87 1.18 3kovI1 LYS 30 HB3 -0.34 0.11 0.23 -0.04 1.79 1.75 3kovI1 LYS 30 HG2 -0.07 -0.02 -0.23 -0.04 1.46 1.10 3kovI1 LYS 30 HG3 -0.06 -0.04 0.03 -0.04 1.46 1.35 3kovI1 LYS 30 HD2 -0.13 -0.01 -0.01 -0.04 1.69 1.50 3kovI1 LYS 30 HD3 -0.12 0.00 -0.00 -0.04 1.68 1.52 3kovI1 LYS 30 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.90 3kovI1 LYS 30 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.96 3kovI1 LYS 31 H -0.19 0.70 0.02 -0.55 8.42 8.39 3kovI1 LYS 31 HA -0.11 -0.02 0.44 -0.75 4.32 3.88 3kovI1 LYS 31 HB2 -0.13 0.17 0.20 -0.04 1.87 2.07 3kovI1 LYS 31 HB3 -0.10 -0.06 -0.02 -0.04 1.79 1.58 3kovI1 LYS 31 HG2 -0.11 0.13 0.06 -0.04 1.46 1.49 3kovI1 LYS 31 HG3 -0.08 -0.04 -0.01 -0.04 1.46 1.28 3kovI1 LYS 31 HD2 -0.07 -0.02 0.01 -0.04 1.69 1.57 3kovI1 LYS 31 HD3 -0.08 -0.03 0.02 -0.04 1.68 1.55 3kovI1 LYS 31 HE2 -0.06 0.00 -0.02 -0.04 2.99 2.87 3kovI1 LYS 31 HE3 -0.05 -0.00 -0.02 -0.04 2.99 2.88 3kovI1 ALA 32 H -0.21 0.66 -0.07 -0.55 8.40 8.24 3kovI1 ALA 32 HA -0.10 -0.05 0.29 -0.75 4.34 3.72 3kovI1 ALA 32 HB3 -0.36 0.02 0.01 -0.04 1.41 1.04 3kovI1 TYR 33 H -0.21 0.69 -0.33 -0.55 8.29 7.89 3kovI1 TYR 33 HA 0.04 -0.07 0.38 -0.75 4.56 4.16 3kovI1 TYR 33 HB2 -0.09 -0.07 0.12 -0.04 3.06 2.97 3kovI1 TYR 33 HB3 -0.18 0.27 0.33 -0.04 2.98 3.36 3kovI1 TYR 33 HD2 -0.01 0.01 0.06 -0.04 7.15 7.17 3kovI1 TYR 33 HE2 0.00 -0.02 -0.01 -0.04 6.85 6.78 3kovI1 GLU 34 H -0.19 0.62 0.06 -0.55 8.60 8.55 3kovI1 GLU 34 HA -0.70 -0.03 0.35 -0.75 4.29 3.16 3kovI1 GLU 34 HB2 -0.15 0.06 0.17 -0.04 2.09 2.12 3kovI1 GLU 34 HB3 -0.19 -0.07 0.06 -0.04 1.99 1.75 3kovI1 GLU 34 HG2 -0.22 -0.06 0.04 -0.04 2.34 2.07 3kovI1 GLU 34 HG3 -0.06 0.31 0.10 -0.04 2.34 2.65 3kovI1 LEU 35 H -0.13 0.75 -0.05 -0.55 8.37 8.39 3kovI1 LEU 35 HA -0.08 -0.01 0.43 -0.75 4.35 3.94 3kovI1 LEU 35 HB2 -0.07 -0.03 0.02 -0.04 1.64 1.52 3kovI1 LEU 35 HB3 -0.06 0.07 0.07 -0.04 1.64 1.69 3kovI1 LEU 35 HG -0.03 0.02 -0.31 -0.04 1.64 1.28 3kovI1 LEU 35 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 3kovI1 LEU 35 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 3kovI1 SER 36 H -0.04 0.73 -0.05 -0.55 8.46 8.55 3kovI1 SER 36 HA 0.01 -0.03 0.36 -0.75 4.49 4.08 3kovI1 SER 36 HB2 0.11 -0.21 0.13 -0.04 3.95 3.94 3kovI1 SER 36 HB3 0.09 0.28 0.27 -0.04 3.93 4.53 3kovI1 VAL 37 H -0.16 0.34 -0.45 -0.55 8.24 7.42 3kovI1 VAL 37 HA -0.04 0.05 0.36 -0.75 4.13 3.75 3kovI1 VAL 37 HB -0.31 0.05 0.20 -0.04 2.12 2.02 3kovI1 VAL 37 HG13 -0.07 -0.02 -0.13 -0.04 0.97 0.71 3kovI1 VAL 37 HG23 -0.10 0.04 0.02 -0.04 0.95 0.87 3kovI1 LEU 38 H -0.13 0.76 0.23 -0.55 8.37 8.68 3kovI1 LEU 38 HA -0.06 -0.02 0.44 -0.75 4.35 3.95 3kovI1 LEU 38 HB2 -0.08 0.07 0.19 -0.04 1.64 1.78 3kovI1 LEU 38 HB3 -0.05 -0.05 0.03 -0.04 1.64 1.52 3kovI1 LEU 38 HG -0.13 0.09 0.14 -0.04 1.64 1.70 3kovI1 LEU 38 HD13 -0.07 -0.03 -0.04 -0.04 0.93 0.75 3kovI1 LEU 38 HD23 -0.06 -0.02 0.05 -0.04 0.89 0.83 3kovI1 CYS 39 H -0.04 0.45 -0.36 -0.55 8.50 8.00 3kovI1 CYS 39 HA -0.02 0.18 0.69 -0.75 4.58 4.68 3kovI1 CYS 39 HB2 -0.02 0.06 -0.02 -0.04 2.97 2.95 3kovI1 CYS 39 HB3 -0.02 -0.04 0.08 -0.04 2.97 2.95 3kovI1 ASP 40 H -0.02 0.33 -0.23 -0.55 8.40 7.94 3kovI1 ASP 40 HA -0.00 0.06 0.38 -0.75 4.63 4.31 3kovI1 ASP 40 HB2 -0.01 0.01 -0.07 -0.04 2.71 2.60 3kovI1 ASP 40 HB3 -0.00 0.14 -0.07 -0.04 2.70 2.73 3kovI1 CYS 41 H -0.01 0.31 -0.07 -0.55 8.50 8.19 3kovI1 CYS 41 HA 0.00 0.17 0.96 -0.75 4.58 4.97 3kovI1 CYS 41 HB2 0.00 -0.03 -0.01 -0.04 2.97 2.89 3kovI1 CYS 41 HB3 -0.00 0.09 -0.10 -0.04 2.97 2.91 3kovI1 GLU 42 H 0.01 0.18 0.13 -0.55 8.60 8.37 3kovI1 GLU 42 HA 0.01 0.10 0.80 -0.75 4.29 4.45 3kovI1 GLU 42 HB2 0.00 0.03 0.12 -0.04 2.09 2.20 3kovI1 GLU 42 HB3 -0.00 -0.07 -0.05 -0.04 1.99 1.82 3kovI1 GLU 42 HG2 0.00 0.02 -0.10 -0.04 2.34 2.22 3kovI1 GLU 42 HG3 0.01 0.07 -0.09 -0.04 2.34 2.29 3kovI1 ILE 43 H 0.03 0.08 0.19 -0.55 8.25 8.00 3kovI1 ILE 43 HA 0.03 0.27 1.03 -0.75 4.18 4.75 3kovI1 ILE 43 HB 0.25 -0.04 -0.00 -0.04 1.89 2.06 3kovI1 ILE 43 HG12 0.03 0.11 -0.28 -0.04 1.49 1.31 3kovI1 ILE 43 HG13 0.05 -0.00 -0.53 -0.04 1.21 0.69 3kovI1 ILE 43 HG23 0.12 0.00 -0.20 -0.04 0.93 0.81 3kovI1 ILE 43 HD13 0.03 0.05 -0.09 -0.04 0.88 0.82 3kovI1 ALA 44 H 0.02 0.33 0.16 -0.55 8.40 8.36 3kovI1 ALA 44 HA -0.03 0.20 1.03 -0.75 4.34 4.79 3kovI1 ALA 44 HB3 -0.04 0.00 0.01 -0.04 1.41 1.34 3kovI1 LEU 45 H 0.08 0.79 0.33 -0.55 8.37 9.01 3kovI1 LEU 45 HA 0.03 0.18 0.99 -0.75 4.35 4.80 3kovI1 LEU 45 HB2 0.11 0.03 -0.18 -0.04 1.64 1.56 3kovI1 LEU 45 HB3 0.22 -0.09 0.10 -0.04 1.64 1.83 3kovI1 LEU 45 HG 0.03 -0.01 -0.34 -0.04 1.64 1.27 3kovI1 LEU 45 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 3kovI1 LEU 45 HD23 -0.05 -0.00 -0.15 -0.04 0.89 0.65 3kovI1 ILE 46 H 0.01 0.25 0.17 -0.55 8.25 8.12 3kovI1 ILE 46 HA -0.03 0.24 1.20 -0.75 4.18 4.84 3kovI1 ILE 46 HB 0.01 -0.01 0.10 -0.04 1.89 1.95 3kovI1 ILE 46 HG12 -0.05 0.03 -0.05 -0.04 1.49 1.38 3kovI1 ILE 46 HG13 -0.02 -0.08 -0.44 -0.04 1.21 0.62 3kovI1 ILE 46 HG23 -0.06 -0.00 -0.22 -0.04 0.93 0.61 3kovI1 ILE 46 HD13 -0.01 0.00 -0.08 -0.04 0.88 0.75 3kovI1 ILE 47 H -0.05 0.80 0.41 -0.55 8.25 8.86 3kovI1 ILE 47 HA 0.08 0.16 1.02 -0.75 4.18 4.69 3kovI1 ILE 47 HB 0.15 -0.02 0.06 -0.04 1.89 2.04 3kovI1 ILE 47 HG12 0.01 0.07 -0.24 -0.04 1.49 1.28 3kovI1 ILE 47 HG13 0.02 -0.06 -0.43 -0.04 1.21 0.70 3kovI1 ILE 47 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.84 3kovI1 ILE 47 HD13 -0.10 -0.01 -0.13 -0.04 0.88 0.60 3kovI1 PHE 48 H 0.27 0.23 0.13 -0.55 8.34 8.41 3kovI1 PHE 48 HA 0.25 0.47 0.93 -0.75 4.62 5.52 3kovI1 PHE 48 HB2 0.08 -0.04 0.10 -0.04 3.15 3.24 3kovI1 PHE 48 HB3 0.08 0.03 -0.06 -0.04 3.06 3.07 3kovI1 PHE 48 HD2 0.06 -0.02 -0.35 -0.04 7.28 6.93 3kovI1 PHE 48 HE2 0.02 0.01 -0.13 -0.04 7.38 7.24 3kovI1 PHE 48 HZ 0.01 -0.01 -0.08 -0.04 7.32 7.20 3kovI1 ASN 49 H 0.41 0.41 0.15 -0.55 8.53 8.96 3kovI1 ASN 49 HA 0.02 0.13 0.49 -0.75 4.76 4.64 3kovI1 ASN 49 HB2 -0.48 -0.04 0.13 -0.04 2.88 2.45 3kovI1 ASN 49 HB3 -0.56 0.10 0.05 -0.04 2.79 2.34 3kovI1 ASN 49 HD21 0.16 0.05 -0.05 -0.04 7.03 7.15 3kovI1 ASN 49 HD22 -0.01 0.07 -0.03 -0.04 7.74 7.73 3kovI1 SER 50 H -0.10 0.15 0.16 -0.55 8.46 8.13 3kovI1 SER 50 HA 0.01 0.11 0.38 -0.75 4.49 4.23 3kovI1 SER 50 HB2 -0.02 0.06 -0.01 -0.04 3.95 3.93 3kovI1 SER 50 HB3 -0.02 0.03 0.13 -0.04 3.93 4.04 3kovI1 SER 51 H -0.01 -0.07 -0.71 -0.55 8.46 7.13 3kovI1 SER 51 HA 0.01 0.21 0.59 -0.75 4.49 4.55 3kovI1 SER 51 HB2 0.02 -0.04 -0.02 -0.04 3.95 3.88 3kovI1 SER 51 HB3 0.01 0.06 0.10 -0.04 3.93 4.06 3kovI1 ASN 52 H 0.09 0.77 -0.27 -0.55 8.53 8.56 3kovI1 ASN 52 HA 0.16 0.04 0.22 -0.75 4.76 4.43 3kovI1 ASN 52 HB2 0.02 0.15 -0.16 -0.04 2.88 2.85 3kovI1 ASN 52 HB3 -0.02 -0.04 0.18 -0.04 2.79 2.88 3kovI1 ASN 52 HD21 -0.04 -0.01 -0.04 -0.04 7.03 6.89 3kovI1 ASN 52 HD22 -0.02 0.01 -0.10 -0.04 7.74 7.59 3kovI1 LYS 53 H 0.20 -0.06 -0.21 -0.55 8.42 7.79 3kovI1 LYS 53 HA 0.08 0.21 0.86 -0.75 4.32 4.71 3kovI1 LYS 53 HB2 0.06 0.06 -0.05 -0.04 1.87 1.89 3kovI1 LYS 53 HB3 0.17 -0.11 -0.02 -0.04 1.79 1.78 3kovI1 LYS 53 HG2 -0.39 0.08 0.02 -0.04 1.46 1.12 3kovI1 LYS 53 HG3 -0.09 0.04 0.08 -0.04 1.46 1.45 3kovI1 LYS 53 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 3kovI1 LYS 53 HD3 0.05 -0.06 -0.05 -0.04 1.68 1.58 3kovI1 LYS 53 HE2 -0.33 0.07 0.00 -0.04 2.99 2.70 3kovI1 LYS 53 HE3 -0.12 0.01 0.02 -0.04 2.99 2.86 3kovI1 LEU 54 H -0.21 0.16 0.18 -0.55 8.37 7.94 3kovI1 LEU 54 HA -0.41 0.34 0.86 -0.75 4.35 4.39 3kovI1 LEU 54 HB2 -0.27 0.03 -0.01 -0.04 1.64 1.35 3kovI1 LEU 54 HB3 -0.19 -0.03 0.13 -0.04 1.64 1.50 3kovI1 LEU 54 HG -0.23 -0.04 -0.37 -0.04 1.64 0.96 3kovI1 LEU 54 HD13 -0.60 0.03 -0.01 -0.04 0.93 0.31 3kovI1 LEU 54 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.70 3kovI1 PHE 55 H -0.00 0.71 0.41 -0.55 8.34 8.91 3kovI1 PHE 55 HA -0.02 0.12 0.75 -0.75 4.62 4.71 3kovI1 PHE 55 HB2 0.02 -0.07 0.04 -0.04 3.15 3.11 3kovI1 PHE 55 HB3 0.03 0.03 0.02 -0.04 3.06 3.10 3kovI1 PHE 55 HD2 0.08 0.10 -0.13 -0.04 7.28 7.28 3kovI1 PHE 55 HE2 0.09 -0.06 -0.13 -0.04 7.38 7.24 3kovI1 PHE 55 HZ 0.02 -0.04 -0.11 -0.04 7.32 7.16 3kovI1 GLN 56 H 0.07 0.27 0.19 -0.55 8.47 8.45 3kovI1 GLN 56 HA 0.04 0.30 1.11 -0.75 4.36 5.05 3kovI1 GLN 56 HB2 -0.02 0.07 0.07 -0.04 2.15 2.23 3kovI1 GLN 56 HB3 -0.05 -0.04 -0.13 -0.04 2.02 1.77 3kovI1 GLN 56 HG2 -0.04 -0.02 -0.03 -0.04 2.40 2.27 3kovI1 GLN 56 HG3 -0.00 0.01 0.08 -0.04 2.39 2.44 3kovI1 GLN 56 HE21 -0.03 -0.06 -0.05 -0.04 6.97 6.79 3kovI1 GLN 56 HE22 -0.04 0.01 -0.06 -0.04 7.69 7.56 3kovI1 TYR 57 H 0.14 0.51 0.37 -0.55 8.29 8.75 3kovI1 TYR 57 HA 0.01 0.19 0.81 -0.75 4.56 4.81 3kovI1 TYR 57 HB2 0.00 0.05 0.06 -0.04 3.06 3.13 3kovI1 TYR 57 HB3 -0.01 -0.05 0.06 -0.04 2.98 2.94 3kovI1 TYR 57 HD2 -0.00 -0.05 -0.18 -0.04 7.15 6.87 3kovI1 TYR 57 HE2 0.03 -0.00 -0.18 -0.04 6.85 6.66 3kovI1 ALA 58 H -0.74 0.37 0.16 -0.55 8.40 7.64 3kovI1 ALA 58 HA -0.47 0.27 0.66 -0.75 4.34 4.05 3kovI1 ALA 58 HB3 -0.19 -0.00 0.05 -0.04 1.41 1.23 3kovI1 SER 59 H -0.27 0.55 0.29 -0.55 8.46 8.48 3kovI1 SER 59 HA -0.08 0.10 0.47 -0.75 4.49 4.22 3kovI1 SER 59 HB2 0.07 0.12 0.14 -0.04 3.95 4.25 3kovI1 SER 59 HB3 0.12 0.01 0.21 -0.04 3.93 4.23 3kovI1 THR 60 H -0.13 -0.04 -0.32 -0.55 8.28 7.25 3kovI1 THR 60 HA -0.05 0.27 0.69 -0.75 4.39 4.54 3kovI1 THR 60 HB -0.02 -0.05 0.16 -0.04 4.32 4.36 3kovI1 THR 60 HG23 -0.01 0.03 -0.21 -0.04 1.22 0.98 3kovI1 ASP 61 H -0.03 0.20 0.06 -0.55 8.40 8.08 3kovI1 ASP 61 HA -0.04 0.14 0.59 -0.75 4.63 4.57 3kovI1 ASP 61 HB2 -0.02 0.10 0.13 -0.04 2.71 2.89 3kovI1 ASP 61 HB3 -0.01 -0.04 0.20 -0.04 2.70 2.81 3kovI1 MET 62 H -0.06 0.35 0.24 -0.55 8.47 8.45 3kovI1 MET 62 HA -0.06 0.05 0.30 -0.75 4.52 4.06 3kovI1 MET 62 HB2 -0.08 0.10 0.07 -0.04 2.15 2.20 3kovI1 MET 62 HB3 -0.05 -0.02 0.14 -0.04 2.03 2.07 3kovI1 MET 62 HG2 -0.03 0.04 -0.09 -0.04 2.63 2.51 3kovI1 MET 62 HG3 -0.03 -0.02 -0.54 -0.04 2.56 1.93 3kovI1 MET 62 HE3 -0.05 0.06 -0.07 -0.04 2.10 2.00 3kovI1 ASP 63 H -0.02 0.13 -0.11 -0.55 8.40 7.86 3kovI1 ASP 63 HA -0.00 0.10 0.41 -0.75 4.63 4.39 3kovI1 ASP 63 HB2 -0.00 -0.01 0.04 -0.04 2.71 2.70 3kovI1 ASP 63 HB3 0.00 0.07 0.02 -0.04 2.70 2.75 3kovI1 LYS 64 H -0.01 0.04 -0.33 -0.55 8.42 7.57 3kovI1 LYS 64 HA 0.01 0.06 0.45 -0.75 4.32 4.09 3kovI1 LYS 64 HB2 -0.00 -0.04 0.10 -0.04 1.87 1.88 3kovI1 LYS 64 HB3 -0.01 0.25 0.16 -0.04 1.79 2.15 3kovI1 LYS 64 HG2 0.01 0.02 -0.35 -0.04 1.46 1.10 3kovI1 LYS 64 HG3 0.01 0.01 0.02 -0.04 1.46 1.45 3kovI1 LYS 64 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 3kovI1 LYS 64 HD3 -0.00 -0.07 -0.00 -0.04 1.68 1.56 3kovI1 LYS 64 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 3kovI1 LYS 64 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 3kovI1 VAL 65 H -0.01 0.37 -0.23 -0.55 8.24 7.83 3kovI1 VAL 65 HA 0.02 0.06 0.44 -0.75 4.13 3.89 3kovI1 VAL 65 HB -0.02 0.12 0.09 -0.04 2.12 2.27 3kovI1 VAL 65 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.71 3kovI1 VAL 65 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.74 3kovI1 LEU 66 H 0.00 0.58 0.02 -0.55 8.37 8.42 3kovI1 LEU 66 HA 0.03 0.02 0.37 -0.75 4.35 4.01 3kovI1 LEU 66 HB2 0.02 0.04 0.12 -0.04 1.64 1.78 3kovI1 LEU 66 HB3 0.03 -0.01 0.04 -0.04 1.64 1.66 3kovI1 LEU 66 HG -0.02 0.29 0.06 -0.04 1.64 1.94 3kovI1 LEU 66 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3kovI1 LEU 66 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.70 3kovI1 LEU 67 H 0.04 0.54 -0.33 -0.55 8.37 8.07 3kovI1 LEU 67 HA 0.06 0.00 0.37 -0.75 4.35 4.03 3kovI1 LEU 67 HB2 0.03 0.07 0.12 -0.04 1.64 1.82 3kovI1 LEU 67 HB3 0.03 0.10 0.15 -0.04 1.64 1.87 3kovI1 LEU 67 HG 0.03 0.02 -0.14 -0.04 1.64 1.50 3kovI1 LEU 67 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 3kovI1 LEU 67 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 3kovI1 LYS 68 H 0.05 0.51 -0.01 -0.55 8.42 8.42 3kovI1 LYS 68 HA 0.05 -0.02 0.43 -0.75 4.32 4.03 3kovI1 LYS 68 HB2 0.06 0.12 0.23 -0.04 1.87 2.23 3kovI1 LYS 68 HB3 0.07 -0.02 -0.04 -0.04 1.79 1.76 3kovI1 LYS 68 HG2 0.04 -0.03 0.06 -0.04 1.46 1.49 3kovI1 LYS 68 HG3 0.03 0.06 0.06 -0.04 1.46 1.58 3kovI1 LYS 68 HD2 0.04 -0.01 0.01 -0.04 1.69 1.68 3kovI1 LYS 68 HD3 0.05 -0.00 0.00 -0.04 1.68 1.70 3kovI1 LYS 68 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 3kovI1 LYS 68 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 3kovI1 TYR 69 H 0.16 0.60 -0.21 -0.55 8.29 8.29 3kovI1 TYR 69 HA -0.05 -0.04 0.33 -0.75 4.56 4.05 3kovI1 TYR 69 HB2 -0.05 -0.07 0.09 -0.04 3.06 2.99 3kovI1 TYR 69 HB3 -0.01 0.21 0.24 -0.04 2.98 3.38 3kovI1 TYR 69 HD2 -0.06 0.00 -0.02 -0.04 7.15 7.03 3kovI1 TYR 69 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.74 3kovI1 THR 70 H 0.19 0.55 -0.00 -0.55 8.28 8.47 3kovI1 THR 70 HA -0.11 -0.03 0.29 -0.75 4.39 3.78 3kovI1 THR 70 HB 0.04 -0.06 0.06 -0.04 4.32 4.31 3kovI1 THR 70 HG23 0.19 0.02 0.06 -0.04 1.22 1.45 3kovI1 GLU 71 H 0.02 0.43 -0.41 -0.55 8.60 8.09 3kovI1 GLU 71 HA -0.01 0.07 0.63 -0.75 4.29 4.22 3kovI1 GLU 71 HB2 0.03 0.10 0.12 -0.04 2.09 2.30 3kovI1 GLU 71 HB3 0.00 -0.11 0.07 -0.04 1.99 1.91 3kovI1 GLU 71 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.26 3kovI1 GLU 71 HG3 0.02 0.02 -0.06 -0.04 2.34 2.28 3kovI1 TYR 72 H 0.04 0.52 -0.07 -0.55 8.29 8.22 3kovI1 TYR 72 HA -0.06 -0.13 0.40 -0.75 4.56 4.01 3kovI1 TYR 72 HB2 -0.16 0.06 0.18 -0.04 3.06 3.10 3kovI1 TYR 72 HB3 -0.24 0.05 0.08 -0.04 2.98 2.83 3kovI1 TYR 72 HD2 -0.05 0.09 -0.06 -0.04 7.15 7.09 3kovI1 TYR 72 HE2 0.05 0.07 -0.12 -0.04 6.85 6.82 3kovI1 ASN 73 H -0.47 -0.07 0.24 -0.55 8.53 7.69 3kovI1 ASN 73 HA -0.02 0.26 0.95 -0.75 4.76 5.20 3kovI1 ASN 73 HB2 -0.08 0.16 -0.07 -0.04 2.88 2.85 3kovI1 ASN 73 HB3 -0.11 -0.08 0.04 -0.04 2.79 2.60 3kovI1 ASN 73 HD21 -0.03 -0.05 0.04 -0.04 7.03 6.96 3kovI1 ASN 73 HD22 -0.04 -0.03 0.03 -0.04 7.74 7.65 3kovI1 GLU 74 H -0.51 -0.05 0.14 -0.55 8.60 7.63 3kovI1 GLU 74 HA -0.02 0.19 0.92 -0.75 4.29 4.62 3kovI1 GLU 74 HB2 -0.05 0.02 0.07 -0.04 2.09 2.09 3kovI1 GLU 74 HB3 0.01 0.05 0.17 -0.04 1.99 2.18 3kovI1 GLU 74 HG2 -0.12 0.03 -0.01 -0.04 2.34 2.20 3kovI1 GLU 74 HG3 -0.38 -0.13 0.05 -0.04 2.34 1.85 3kovI1 PRO 75 HA -0.01 0.11 0.60 -0.51 4.44 4.63 3kovI1 PRO 75 HB2 0.00 0.00 -0.04 -0.04 2.28 2.20 3kovI1 PRO 75 HB3 -0.01 0.03 0.11 -0.04 2.02 2.10 3kovI1 PRO 75 HG2 0.04 0.00 0.07 -0.04 2.03 2.10 3kovI1 PRO 75 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 3kovI1 PRO 75 HD2 0.02 0.06 0.27 -0.04 3.68 3.99 3kovI1 PRO 75 HD3 0.02 0.16 0.12 -0.04 3.65 3.91 3kovI1 HIS 76 H -0.27 0.32 0.17 -0.55 8.41 8.08 3kovI1 HIS 76 HA 0.06 0.06 0.56 -0.75 4.63 4.55 3kovI1 HIS 76 HB2 -0.04 -0.03 0.03 -0.04 3.26 3.17 3kovI1 HIS 76 HB3 0.12 0.13 -0.29 -0.04 3.20 3.12 3kovI1 HIS 76 HD2 -0.01 0.36 -0.39 -0.04 6.97 6.88 3kovI1 HIS 76 HE1 0.02 0.05 -0.08 -0.04 7.75 7.69 3kovI1 GLU 77 H 0.11 0.13 0.11 -0.55 8.60 8.41 3kovI1 GLU 77 HA 0.02 0.01 0.50 -0.75 4.29 4.07 3kovI1 GLU 77 HB2 0.04 0.03 0.11 -0.04 2.09 2.22 3kovI1 GLU 77 HB3 0.06 0.02 0.16 -0.04 1.99 2.19 3kovI1 GLU 77 HG2 0.04 -0.05 -0.26 -0.04 2.34 2.03 3kovI1 GLU 77 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.25 3kovI1 SER 78 H -0.00 0.15 0.09 -0.55 8.46 8.15 3kovI1 SER 78 HA 0.11 0.16 0.80 -0.75 4.49 4.81 3kovI1 SER 78 HB2 -0.01 0.09 -0.10 -0.04 3.95 3.88 3kovI1 SER 78 HB3 -0.09 0.00 0.14 -0.04 3.93 3.94 3kovI1 ARG 79 H 0.04 0.15 -0.03 -0.55 8.46 8.06 3kovI1 ARG 79 HA 0.02 0.09 0.61 -0.75 4.34 4.30 3kovI1 ARG 79 HB2 0.02 0.03 -0.02 -0.04 1.90 1.88 3kovI1 ARG 79 HB3 0.01 -0.01 0.05 -0.04 1.80 1.81 3kovI1 ARG 79 HG2 0.01 -0.05 -0.10 -0.04 1.67 1.49 3kovI1 ARG 79 HG3 0.02 0.03 -0.05 -0.04 1.67 1.63 3kovI1 ARG 79 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 3kovI1 ARG 79 HD3 0.01 0.02 -0.06 -0.04 3.22 3.14 3kovI1 THR 80 H 0.01 0.16 0.22 -0.55 8.28 8.12 3kovI1 THR 80 HA 0.02 0.23 0.65 -0.75 4.39 4.54 3kovI1 THR 80 HB 0.02 0.16 -0.17 -0.04 4.32 4.29 3kovI1 THR 80 HG23 0.01 -0.09 -0.05 -0.04 1.22 1.05 3kovI1 ASN 81 H 0.02 0.22 0.15 -0.55 8.53 8.37 3kovI1 ASN 81 HA 0.01 0.12 0.31 -0.75 4.76 4.45 3kovI1 ASN 81 HB2 0.01 0.00 0.19 -0.04 2.88 3.05 3kovI1 ASN 81 HB3 0.01 0.04 0.01 -0.04 2.79 2.81 3kovI1 ASN 81 HD21 0.02 0.04 0.01 -0.04 7.03 7.06 3kovI1 ASN 81 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 3kovI1 SER 82 H 0.01 0.14 -0.02 -0.55 8.46 8.04 3kovI1 SER 82 HA 0.01 0.07 0.49 -0.75 4.49 4.31 3kovI1 SER 82 HB2 0.01 0.09 -0.03 -0.04 3.95 3.97 3kovI1 SER 82 HB3 0.01 0.08 0.10 -0.04 3.93 4.07 3kovI1 ASP 83 H 0.01 0.06 -0.22 -0.55 8.40 7.70 3kovI1 ASP 83 HA 0.00 0.06 0.34 -0.75 4.63 4.27 3kovI1 ASP 83 HB2 0.01 0.01 0.14 -0.04 2.71 2.83 3kovI1 ASP 83 HB3 0.01 0.06 0.08 -0.04 2.70 2.81 3kovI1 ILE 84 H 0.01 0.33 -0.79 -0.55 8.25 7.24 3kovI1 ILE 84 HA 0.00 0.08 0.42 -0.75 4.18 3.93 3kovI1 ILE 84 HB 0.00 0.17 0.25 -0.04 1.89 2.27 3kovI1 ILE 84 HG12 0.01 0.05 -0.06 -0.04 1.49 1.44 3kovI1 ILE 84 HG13 0.00 -0.06 -0.12 -0.04 1.21 0.99 3kovI1 ILE 84 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.74 3kovI1 ILE 84 HD13 0.00 0.00 -0.08 -0.04 0.88 0.76 3kovI1 VAL 85 H 0.00 0.53 0.24 -0.55 8.24 8.46 3kovI1 VAL 85 HA 0.00 0.02 0.48 -0.75 4.13 3.88 3kovI1 VAL 85 HB 0.00 -0.01 0.18 -0.04 2.12 2.26 3kovI1 VAL 85 HG13 0.00 -0.00 -0.02 -0.04 0.97 0.91 3kovI1 VAL 85 HG23 0.00 0.07 0.06 -0.04 0.95 1.04 3kovI1 GLU 86 H 0.00 0.57 -0.06 -0.55 8.60 8.57 3kovI1 GLU 86 HA 0.00 -0.01 0.39 -0.75 4.29 3.92 3kovI1 GLU 86 HB2 0.00 0.08 0.03 -0.04 2.09 2.16 3kovI1 GLU 86 HB3 0.00 0.00 -0.07 -0.04 1.99 1.89 3kovI1 GLU 86 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 3kovI1 GLU 86 HG3 0.00 0.10 -0.03 -0.04 2.34 2.37 3kovI1 ALA 87 H 0.00 0.42 -0.21 -0.55 8.40 8.06 3kovI1 ALA 87 HA 0.00 -0.02 0.35 -0.75 4.34 3.92 3kovI1 ALA 87 HB3 0.00 0.02 0.15 -0.04 1.41 1.54 3kovI1 LEU 88 H -0.00 0.48 -0.39 -0.55 8.37 7.91 3kovI1 LEU 88 HA -0.00 0.03 0.52 -0.75 4.35 4.14 3kovI1 LEU 88 HB2 -0.00 0.17 0.30 -0.04 1.64 2.06 3kovI1 LEU 88 HB3 -0.00 -0.06 0.02 -0.04 1.64 1.56 3kovI1 LEU 88 HG -0.00 0.22 -0.01 -0.04 1.64 1.81 3kovI1 LEU 88 HD13 -0.00 -0.05 -0.03 -0.04 0.93 0.81 3kovI1 LEU 88 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 3kovI1 ASN 89 H 0.00 0.58 0.15 -0.55 8.53 8.71 3kovI1 ASN 89 HA -0.00 -0.01 0.41 -0.75 4.76 4.40 3kovI1 ASN 89 HB2 0.00 0.11 0.12 -0.04 2.88 3.07 3kovI1 ASN 89 HB3 0.00 -0.05 0.05 -0.04 2.79 2.75 3kovI1 ASN 89 HD21 0.00 -0.07 -0.03 -0.04 7.03 6.89 3kovI1 ASN 89 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 3kovI1 LYS 90 H -0.00 0.36 -0.59 -0.55 8.42 7.63 3kovI1 LYS 90 HA -0.00 -0.03 0.39 -0.75 4.32 3.92 3kovI1 LYS 90 HB2 -0.00 0.20 0.07 -0.04 1.87 2.10 3kovI1 LYS 90 HB3 -0.00 -0.04 -0.02 -0.04 1.79 1.70 3kovI1 LYS 90 HG2 -0.00 -0.04 0.05 -0.04 1.46 1.43 3kovI1 LYS 90 HG3 0.00 -0.00 -0.03 -0.04 1.46 1.39 3kovI1 LYS 90 HD2 0.00 0.01 0.01 -0.04 1.69 1.66 3kovI1 LYS 90 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 3kovI1 LYS 90 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.89 3kovI1 LYS 90 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 3kovI1 LYS 91 H -0.00 0.81 -0.44 -0.55 8.42 8.24 3kovI1 LYS 91 HA -0.00 0.16 0.76 -0.75 4.32 4.49 3kovI1 LYS 91 HB2 -0.00 0.14 0.13 -0.04 1.87 2.10 3kovI1 LYS 91 HB3 -0.00 -0.08 0.08 -0.04 1.79 1.74 3kovI1 LYS 91 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.36 3kovI1 LYS 91 HG3 -0.00 0.02 -0.22 -0.04 1.46 1.22 3kovI1 LYS 91 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 3kovI1 LYS 91 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 3kovI1 LYS 91 HE2 -0.00 0.06 -0.00 -0.04 2.99 3.01 3kovI1 LYS 91 HE3 -0.00 0.03 0.03 -0.04 2.99 3.00