============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 9 0.900 12.469 4.199 10.528 -99.200 -91.000 HIS 10 0.900 11.227 8.051 4.557 -99.200 -91.000 PHE 12 1.000 6.077 6.154 0.012 -99.200 -91.000 PHE 33 1.000 5.209 -0.002 3.292 -99.200 -91.000 PHE 47 1.000 -3.187 -3.178 3.492 -99.200 -91.000 TYR 110 0.840 -0.370 3.076 -2.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktsA1 MET 1 HA -0.01 -0.09 0.21 -0.75 4.52 3.87 2ktsA1 MET 1 HB2 -0.01 -0.04 0.03 -0.04 2.15 2.08 2ktsA1 MET 1 HB3 -0.01 -0.04 -0.07 -0.04 2.03 1.87 2ktsA1 MET 1 HG2 -0.02 0.21 -0.19 -0.04 2.63 2.59 2ktsA1 MET 1 HG3 -0.02 -0.05 0.01 -0.04 2.56 2.46 2ktsA1 MET 1 HE3 -0.01 -0.02 0.05 -0.04 2.10 2.07 2ktsA1 VAL 2 H -0.03 0.07 0.08 -0.55 8.24 7.81 2ktsA1 VAL 2 HA -0.03 0.09 0.49 -0.75 4.13 3.92 2ktsA1 VAL 2 HB -0.05 -0.05 0.11 -0.04 2.12 2.09 2ktsA1 VAL 2 HG13 -0.10 -0.01 -0.15 -0.04 0.97 0.67 2ktsA1 VAL 2 HG23 -0.05 0.02 0.13 -0.04 0.95 1.00 2ktsA1 THR 3 H -0.03 0.15 0.16 -0.55 8.28 8.01 2ktsA1 THR 3 HA -0.02 0.23 0.75 -0.75 4.39 4.60 2ktsA1 THR 3 HB 0.00 -0.22 0.04 -0.04 4.32 4.10 2ktsA1 THR 3 HG23 -0.01 0.04 -0.07 -0.04 1.22 1.14 2ktsA1 PRO 4 HA -0.07 0.15 0.39 -0.51 4.44 4.41 2ktsA1 PRO 4 HB2 -0.01 -0.01 -0.07 -0.04 2.28 2.15 2ktsA1 PRO 4 HB3 -0.03 0.09 0.07 -0.04 2.02 2.10 2ktsA1 PRO 4 HG2 -0.00 0.00 0.09 -0.04 2.03 2.08 2ktsA1 PRO 4 HG3 -0.02 0.22 0.09 -0.04 2.03 2.29 2ktsA1 PRO 4 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 2ktsA1 PRO 4 HD3 -0.02 0.24 0.12 -0.04 3.65 3.94 2ktsA1 GLU 5 H 0.02 0.20 -0.04 -0.55 8.60 8.23 2ktsA1 GLU 5 HA 0.08 0.06 0.37 -0.75 4.29 4.04 2ktsA1 GLU 5 HB2 0.04 0.01 0.12 -0.04 2.09 2.22 2ktsA1 GLU 5 HB3 0.06 0.05 0.04 -0.04 1.99 2.10 2ktsA1 GLU 5 HG2 0.09 -0.02 0.05 -0.04 2.34 2.41 2ktsA1 GLU 5 HG3 0.05 0.03 0.02 -0.04 2.34 2.39 2ktsA1 GLN 6 H 0.06 0.08 -0.29 -0.55 8.47 7.77 2ktsA1 GLN 6 HA 0.23 0.08 0.23 -0.75 4.36 4.15 2ktsA1 GLN 6 HB2 0.03 0.07 0.10 -0.04 2.15 2.31 2ktsA1 GLN 6 HB3 0.05 -0.03 0.03 -0.04 2.02 2.03 2ktsA1 GLN 6 HG2 0.01 -0.13 -0.06 -0.04 2.40 2.18 2ktsA1 GLN 6 HG3 0.00 0.11 -0.15 -0.04 2.39 2.31 2ktsA1 GLN 6 HE21 -0.00 0.11 -0.02 -0.04 6.97 7.02 2ktsA1 GLN 6 HE22 0.01 -0.06 -0.00 -0.04 7.69 7.60 2ktsA1 LEU 7 H 0.11 0.19 -1.08 -0.55 8.37 7.05 2ktsA1 LEU 7 HA 0.21 0.20 0.80 -0.75 4.35 4.80 2ktsA1 LEU 7 HB2 -0.14 0.11 0.07 -0.04 1.64 1.64 2ktsA1 LEU 7 HB3 -0.42 -0.02 -0.05 -0.04 1.64 1.11 2ktsA1 LEU 7 HG -0.07 0.03 -0.38 -0.04 1.64 1.17 2ktsA1 LEU 7 HD13 -0.27 -0.05 -0.12 -0.04 0.93 0.45 2ktsA1 LEU 7 HD23 -0.22 0.03 -0.10 -0.04 0.89 0.56 2ktsA1 GLN 8 H 0.02 0.44 0.14 -0.55 8.47 8.53 2ktsA1 GLN 8 HA -0.02 0.04 0.03 -0.75 4.36 3.65 2ktsA1 GLN 8 HB2 -0.03 0.07 0.08 -0.04 2.15 2.23 2ktsA1 GLN 8 HB3 -0.26 -0.12 -0.05 -0.04 2.02 1.55 2ktsA1 GLN 8 HG2 -0.03 0.15 -0.18 -0.04 2.40 2.30 2ktsA1 GLN 8 HG3 -0.04 0.12 0.01 -0.04 2.39 2.43 2ktsA1 GLN 8 HE21 0.01 0.30 -0.58 -0.04 6.97 6.66 2ktsA1 GLN 8 HE22 0.02 -0.06 -0.20 -0.04 7.69 7.40 2ktsA1 HIS 9 H 0.01 0.12 -0.85 -0.55 8.41 7.14 2ktsA1 HIS 9 HA -0.07 0.14 0.65 -0.75 4.63 4.60 2ktsA1 HIS 9 HB2 -0.30 0.02 -0.05 -0.04 3.26 2.88 2ktsA1 HIS 9 HB3 -0.23 -0.01 0.14 -0.04 3.20 3.06 2ktsA1 HIS 9 HD2 -0.02 0.04 -0.16 -0.04 6.97 6.77 2ktsA1 HIS 9 HE1 -0.01 -0.05 0.02 -0.04 7.75 7.66 2ktsA1 HIS 10 H 0.15 0.61 -0.06 -0.55 8.41 8.57 2ktsA1 HIS 10 HA 0.03 0.09 0.88 -0.75 4.63 4.88 2ktsA1 HIS 10 HB2 0.24 0.05 0.06 -0.04 3.26 3.57 2ktsA1 HIS 10 HB3 -0.00 0.03 0.01 -0.04 3.20 3.19 2ktsA1 HIS 10 HD2 0.11 -0.10 -0.52 -0.04 6.97 6.42 2ktsA1 HIS 10 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.65 2ktsA1 ARG 11 H 0.05 0.13 0.14 -0.55 8.46 8.23 2ktsA1 ARG 11 HA 0.20 0.10 0.79 -0.75 4.34 4.68 2ktsA1 ARG 11 HB2 0.03 0.13 0.14 -0.04 1.90 2.16 2ktsA1 ARG 11 HB3 0.03 -0.02 0.09 -0.04 1.80 1.85 2ktsA1 ARG 11 HG2 -0.02 -0.07 -0.06 -0.04 1.67 1.48 2ktsA1 ARG 11 HG3 -0.01 -0.03 -0.53 -0.04 1.67 1.06 2ktsA1 ARG 11 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.08 2ktsA1 ARG 11 HD3 -0.00 -0.00 -0.07 -0.04 3.22 3.10 2ktsA1 PHE 12 H 0.23 0.70 0.35 -0.55 8.34 9.07 2ktsA1 PHE 12 HA 0.11 0.23 0.85 -0.75 4.62 5.06 2ktsA1 PHE 12 HB2 0.06 -0.02 -0.09 -0.04 3.15 3.05 2ktsA1 PHE 12 HB3 0.15 -0.10 -0.17 -0.04 3.06 2.89 2ktsA1 PHE 12 HD2 0.17 -0.04 -0.55 -0.04 7.28 6.82 2ktsA1 PHE 12 HE2 0.07 0.01 -0.24 -0.04 7.38 7.17 2ktsA1 PHE 12 HZ -0.02 0.07 -0.14 -0.04 7.32 7.18 2ktsA1 VAL 13 H 0.23 0.50 0.33 -0.55 8.24 8.75 2ktsA1 VAL 13 HA 0.21 0.09 1.00 -0.75 4.13 4.68 2ktsA1 VAL 13 HB 0.08 0.05 -0.01 -0.04 2.12 2.20 2ktsA1 VAL 13 HG13 0.07 0.00 0.06 -0.04 0.97 1.06 2ktsA1 VAL 13 HG23 0.05 0.05 -0.10 -0.04 0.95 0.91 2ktsA1 LEU 14 H 0.12 0.27 -0.04 -0.55 8.37 8.17 2ktsA1 LEU 14 HA -0.62 0.00 0.49 -0.75 4.35 3.47 2ktsA1 LEU 14 HB2 -0.24 0.19 0.10 -0.04 1.64 1.65 2ktsA1 LEU 14 HB3 -0.09 -0.05 0.06 -0.04 1.64 1.52 2ktsA1 LEU 14 HG -0.19 -0.02 -0.32 -0.04 1.64 1.06 2ktsA1 LEU 14 HD13 -0.67 0.01 -0.14 -0.04 0.93 0.09 2ktsA1 LEU 14 HD23 -0.11 -0.02 -0.06 -0.04 0.89 0.66 2ktsA1 GLU 15 H -0.16 0.48 0.49 -0.55 8.60 8.86 2ktsA1 GLU 15 HA -0.01 0.15 0.84 -0.75 4.29 4.51 2ktsA1 GLU 15 HB2 0.05 -0.06 0.08 -0.04 2.09 2.11 2ktsA1 GLU 15 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 2ktsA1 GLU 15 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 2ktsA1 GLU 15 HG3 0.04 -0.03 -0.04 -0.04 2.34 2.27 2ktsA1 SER 16 H -0.09 0.51 0.31 -0.55 8.46 8.64 2ktsA1 SER 16 HA -0.05 0.07 0.91 -0.75 4.49 4.67 2ktsA1 SER 16 HB2 -0.02 0.20 -0.12 -0.04 3.95 3.97 2ktsA1 SER 16 HB3 -0.02 0.04 -0.13 -0.04 3.93 3.78 2ktsA1 VAL 17 H -0.05 0.57 0.28 -0.55 8.24 8.49 2ktsA1 VAL 17 HA -0.06 0.03 0.78 -0.75 4.13 4.12 2ktsA1 VAL 17 HB -0.03 -0.15 0.11 -0.04 2.12 2.01 2ktsA1 VAL 17 HG13 -0.03 -0.02 0.12 -0.04 0.97 0.99 2ktsA1 VAL 17 HG23 -0.05 0.03 -0.02 -0.04 0.95 0.88 2ktsA1 ASN 18 H -0.02 0.29 0.23 -0.55 8.53 8.49 2ktsA1 ASN 18 HA -0.01 0.07 0.43 -0.75 4.76 4.50 2ktsA1 ASN 18 HB2 -0.00 -0.08 0.24 -0.04 2.88 3.00 2ktsA1 ASN 18 HB3 -0.01 -0.05 0.22 -0.04 2.79 2.91 2ktsA1 ASN 18 HD21 -0.01 -0.09 -0.12 -0.04 7.03 6.77 2ktsA1 ASN 18 HD22 -0.00 0.03 -0.13 -0.04 7.74 7.59 2ktsA1 GLY 19 H -0.01 -0.02 -0.19 -0.55 8.43 7.66 2ktsA1 GLY 19 HA2 -0.01 0.14 0.43 -0.51 4.01 4.06 2ktsA1 GLY 19 HA3 -0.01 -0.04 0.23 -0.51 4.01 3.68 2ktsA1 LYS 20 H -0.02 0.12 -0.04 -0.55 8.42 7.93 2ktsA1 LYS 20 HA -0.01 0.13 0.54 -0.75 4.32 4.23 2ktsA1 LYS 20 HB2 -0.01 -0.15 -0.08 -0.04 1.87 1.59 2ktsA1 LYS 20 HB3 -0.01 0.12 0.08 -0.04 1.79 1.94 2ktsA1 LYS 20 HG2 -0.01 0.18 0.24 -0.04 1.46 1.83 2ktsA1 LYS 20 HG3 -0.01 -0.09 -0.17 -0.04 1.46 1.16 2ktsA1 LYS 20 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.60 2ktsA1 LYS 20 HD3 -0.01 0.01 0.07 -0.04 1.68 1.71 2ktsA1 LYS 20 HE2 -0.00 0.07 0.05 -0.04 2.99 3.06 2ktsA1 LYS 20 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.90 2ktsA1 PRO 21 HA -0.02 0.15 0.81 -0.51 4.44 4.86 2ktsA1 PRO 21 HB2 -0.01 0.08 0.10 -0.04 2.28 2.41 2ktsA1 PRO 21 HB3 -0.01 0.05 0.18 -0.04 2.02 2.21 2ktsA1 PRO 21 HG2 -0.01 -0.01 -0.05 -0.04 2.03 1.92 2ktsA1 PRO 21 HG3 -0.01 0.05 0.06 -0.04 2.03 2.08 2ktsA1 PRO 21 HD2 -0.01 0.08 0.23 -0.04 3.68 3.95 2ktsA1 PRO 21 HD3 -0.01 0.16 0.14 -0.04 3.65 3.90 2ktsA1 VAL 22 H -0.02 0.44 0.20 -0.55 8.24 8.30 2ktsA1 VAL 22 HA -0.01 0.10 0.64 -0.75 4.13 4.10 2ktsA1 VAL 22 HB -0.03 0.10 -0.06 -0.04 2.12 2.09 2ktsA1 VAL 22 HG13 -0.01 -0.02 -0.03 -0.04 0.97 0.87 2ktsA1 VAL 22 HG23 -0.05 0.01 -0.25 -0.04 0.95 0.62 2ktsA1 THR 23 H -0.01 0.22 0.03 -0.55 8.28 7.98 2ktsA1 THR 23 HA -0.00 0.13 0.69 -0.75 4.39 4.46 2ktsA1 THR 23 HB -0.00 -0.02 0.03 -0.04 4.32 4.29 2ktsA1 THR 23 HG23 -0.00 0.04 -0.00 -0.04 1.22 1.21 2ktsA1 SER 24 H 0.00 0.23 -0.08 -0.55 8.46 8.07 2ktsA1 SER 24 HA 0.00 0.21 0.77 -0.75 4.49 4.72 2ktsA1 SER 24 HB2 0.01 -0.03 -0.21 -0.04 3.95 3.68 2ktsA1 SER 24 HB3 0.01 0.14 0.09 -0.04 3.93 4.12 2ktsA1 ASP 25 H 0.00 0.18 -0.13 -0.55 8.40 7.90 2ktsA1 ASP 25 HA 0.00 0.06 0.36 -0.75 4.63 4.29 2ktsA1 ASP 25 HB2 0.00 0.08 -0.12 -0.04 2.71 2.63 2ktsA1 ASP 25 HB3 0.00 0.06 0.06 -0.04 2.70 2.79 2ktsA1 LYS 26 H 0.00 0.25 0.52 -0.55 8.42 8.64 2ktsA1 LYS 26 HA 0.00 0.11 0.46 -0.75 4.32 4.13 2ktsA1 LYS 26 HB2 0.00 0.01 -0.13 -0.04 1.87 1.71 2ktsA1 LYS 26 HB3 0.00 0.00 0.04 -0.04 1.79 1.80 2ktsA1 LYS 26 HG2 0.00 0.00 0.17 -0.04 1.46 1.59 2ktsA1 LYS 26 HG3 0.00 0.02 0.16 -0.04 1.46 1.60 2ktsA1 LYS 26 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 2ktsA1 LYS 26 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 2ktsA1 LYS 26 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 2ktsA1 LYS 26 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2ktsA1 ASN 27 H 0.00 0.53 0.20 -0.55 8.53 8.72 2ktsA1 ASN 27 HA 0.00 0.18 0.85 -0.75 4.76 5.04 2ktsA1 ASN 27 HB2 0.00 -0.01 0.24 -0.04 2.88 3.08 2ktsA1 ASN 27 HB3 0.00 0.03 0.15 -0.04 2.79 2.94 2ktsA1 ASN 27 HD21 0.00 -0.05 0.04 -0.04 7.03 6.98 2ktsA1 ASN 27 HD22 0.00 0.02 -0.05 -0.04 7.74 7.67 2ktsA1 PRO 28 HA 0.01 0.05 0.49 -0.51 4.44 4.48 2ktsA1 PRO 28 HB2 0.02 0.04 -0.14 -0.04 2.28 2.16 2ktsA1 PRO 28 HB3 0.01 -0.03 -0.03 -0.04 2.02 1.93 2ktsA1 PRO 28 HG2 0.03 -0.04 -0.01 -0.04 2.03 1.97 2ktsA1 PRO 28 HG3 0.02 0.05 -0.04 -0.04 2.03 2.02 2ktsA1 PRO 28 HD2 0.01 0.18 0.12 -0.04 3.68 3.95 2ktsA1 PRO 28 HD3 0.01 0.06 -0.42 -0.04 3.65 3.26 2ktsA1 PRO 29 HA 0.07 0.35 0.64 -0.51 4.44 4.99 2ktsA1 PRO 29 HB2 0.08 -0.11 0.16 -0.04 2.28 2.37 2ktsA1 PRO 29 HB3 0.07 0.24 0.29 -0.04 2.02 2.58 2ktsA1 PRO 29 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.04 2ktsA1 PRO 29 HG3 0.01 -0.02 0.11 -0.04 2.03 2.09 2ktsA1 PRO 29 HD2 0.01 0.03 0.16 -0.04 3.68 3.84 2ktsA1 PRO 29 HD3 0.02 0.18 0.20 -0.04 3.65 4.01 2ktsA1 GLU 30 H 0.05 0.64 -0.00 -0.55 8.60 8.74 2ktsA1 GLU 30 HA 0.18 -0.07 0.88 -0.75 4.29 4.53 2ktsA1 GLU 30 HB2 0.07 0.10 0.11 -0.04 2.09 2.33 2ktsA1 GLU 30 HB3 0.06 -0.07 0.08 -0.04 1.99 2.02 2ktsA1 GLU 30 HG2 0.01 0.09 0.09 -0.04 2.34 2.50 2ktsA1 GLU 30 HG3 -0.00 -0.02 -0.14 -0.04 2.34 2.14 2ktsA1 ILE 31 H 0.10 0.80 0.42 -0.55 8.25 9.03 2ktsA1 ILE 31 HA -0.16 0.08 0.78 -0.75 4.18 4.13 2ktsA1 ILE 31 HB 0.12 -0.04 -0.18 -0.04 1.89 1.75 2ktsA1 ILE 31 HG12 -0.80 0.13 -0.08 -0.04 1.49 0.69 2ktsA1 ILE 31 HG13 -0.33 0.02 0.04 -0.04 1.21 0.90 2ktsA1 ILE 31 HG23 -0.14 0.01 -0.13 -0.04 0.93 0.63 2ktsA1 ILE 31 HD13 0.08 -0.03 -0.16 -0.04 0.88 0.73 2ktsA1 SER 32 H -0.39 0.76 0.41 -0.55 8.46 8.70 2ktsA1 SER 32 HA -0.14 0.12 0.79 -0.75 4.49 4.50 2ktsA1 SER 32 HB2 -0.10 -0.05 -0.15 -0.04 3.95 3.61 2ktsA1 SER 32 HB3 -0.14 0.01 -0.02 -0.04 3.93 3.75 2ktsA1 PHE 33 H 0.02 0.24 0.13 -0.55 8.34 8.18 2ktsA1 PHE 33 HA -0.03 0.29 0.92 -0.75 4.62 5.04 2ktsA1 PHE 33 HB2 0.01 0.15 -0.17 -0.04 3.15 3.10 2ktsA1 PHE 33 HB3 -0.03 -0.01 -0.07 -0.04 3.06 2.91 2ktsA1 PHE 33 HD2 0.05 0.22 -0.13 -0.04 7.28 7.38 2ktsA1 PHE 33 HE2 -0.07 -0.03 -0.16 -0.04 7.38 7.07 2ktsA1 PHE 33 HZ -0.15 -0.07 -0.17 -0.04 7.32 6.89 2ktsA1 GLY 34 H 0.11 0.59 0.16 -0.55 8.43 8.74 2ktsA1 GLY 34 HA2 -0.14 0.38 0.39 -0.51 4.01 4.14 2ktsA1 GLY 34 HA3 -0.05 0.01 0.44 -0.51 4.01 3.91 2ktsA1 GLU 35 H -0.08 0.18 0.18 -0.55 8.60 8.33 2ktsA1 GLU 35 HA -0.02 -0.01 0.35 -0.75 4.29 3.86 2ktsA1 GLU 35 HB2 -0.00 0.04 0.18 -0.04 2.09 2.26 2ktsA1 GLU 35 HB3 0.00 0.05 -0.02 -0.04 1.99 1.98 2ktsA1 GLU 35 HG2 0.04 0.02 0.10 -0.04 2.34 2.46 2ktsA1 GLU 35 HG3 0.03 0.04 0.05 -0.04 2.34 2.42 2ktsA1 LYS 36 H 0.01 0.11 0.20 -0.55 8.42 8.18 2ktsA1 LYS 36 HA 0.01 0.02 0.36 -0.75 4.32 3.95 2ktsA1 LYS 36 HB2 0.01 0.12 0.29 -0.04 1.87 2.25 2ktsA1 LYS 36 HB3 0.01 0.03 0.23 -0.04 1.79 2.01 2ktsA1 LYS 36 HG2 0.01 -0.05 -0.46 -0.04 1.46 0.92 2ktsA1 LYS 36 HG3 0.01 0.03 -0.02 -0.04 1.46 1.43 2ktsA1 LYS 36 HD2 0.01 0.04 0.05 -0.04 1.69 1.74 2ktsA1 LYS 36 HD3 0.01 -0.06 0.04 -0.04 1.68 1.62 2ktsA1 LYS 36 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 2ktsA1 LYS 36 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2ktsA1 MET 37 H 0.00 -0.01 -0.18 -0.55 8.47 7.74 2ktsA1 MET 37 HA 0.01 0.03 0.23 -0.75 4.52 4.04 2ktsA1 MET 37 HB2 -0.01 0.05 -0.33 -0.04 2.15 1.83 2ktsA1 MET 37 HB3 -0.01 -0.06 -0.23 -0.04 2.03 1.69 2ktsA1 MET 37 HG2 -0.03 -0.07 -0.05 -0.04 2.63 2.43 2ktsA1 MET 37 HG3 -0.05 -0.07 -0.14 -0.04 2.56 2.26 2ktsA1 MET 37 HE3 -0.19 0.02 -0.17 -0.04 2.10 1.71 2ktsA1 MET 38 H 0.04 0.33 -0.41 -0.55 8.47 7.87 2ktsA1 MET 38 HA 0.06 -0.12 0.56 -0.75 4.52 4.26 2ktsA1 MET 38 HB2 0.02 0.26 0.03 -0.04 2.15 2.42 2ktsA1 MET 38 HB3 0.01 -0.05 -0.20 -0.04 2.03 1.75 2ktsA1 MET 38 HG2 0.03 0.03 0.01 -0.04 2.63 2.66 2ktsA1 MET 38 HG3 0.02 0.02 0.02 -0.04 2.56 2.57 2ktsA1 MET 38 HE3 -0.01 -0.02 -0.08 -0.04 2.10 1.95 2ktsA1 ILE 39 H 0.04 0.44 0.37 -0.55 8.25 8.55 2ktsA1 ILE 39 HA -0.10 0.27 0.89 -0.75 4.18 4.49 2ktsA1 ILE 39 HB 0.08 -0.09 0.02 -0.04 1.89 1.86 2ktsA1 ILE 39 HG12 0.46 0.07 -0.17 -0.04 1.49 1.81 2ktsA1 ILE 39 HG13 0.17 -0.06 0.02 -0.04 1.21 1.30 2ktsA1 ILE 39 HG23 -0.10 -0.01 -0.19 -0.04 0.93 0.58 2ktsA1 ILE 39 HD13 0.18 -0.03 -0.21 -0.04 0.88 0.77 2ktsA1 SER 40 H -0.33 0.71 0.28 -0.55 8.46 8.57 2ktsA1 SER 40 HA -0.29 0.15 0.77 -0.75 4.49 4.37 2ktsA1 SER 40 HB2 -0.19 -0.04 0.03 -0.04 3.95 3.71 2ktsA1 SER 40 HB3 -0.18 0.03 0.09 -0.04 3.93 3.84 2ktsA1 GLY 41 H -0.79 0.66 0.26 -0.55 8.43 8.01 2ktsA1 GLY 41 HA2 -0.42 0.17 0.65 -0.51 4.01 3.90 2ktsA1 GLY 41 HA3 -1.23 0.00 0.29 -0.51 4.01 2.55 2ktsA1 SER 42 H -0.05 0.51 0.07 -0.55 8.46 8.44 2ktsA1 SER 42 HA 0.04 -0.05 0.82 -0.75 4.49 4.55 2ktsA1 SER 42 HB2 0.00 0.05 0.01 -0.04 3.95 3.97 2ktsA1 SER 42 HB3 -0.08 0.06 -0.28 -0.04 3.93 3.59 2ktsA1 MET 43 H 0.42 0.08 -0.07 -0.55 8.47 8.35 2ktsA1 MET 43 HA 0.13 0.14 0.52 -0.75 4.52 4.56 2ktsA1 MET 43 HB2 0.10 -0.09 0.01 -0.04 2.15 2.13 2ktsA1 MET 43 HB3 0.05 0.01 -0.16 -0.04 2.03 1.89 2ktsA1 MET 43 HG2 0.20 -0.00 -0.11 -0.04 2.63 2.68 2ktsA1 MET 43 HG3 -0.05 0.09 -0.25 -0.04 2.56 2.31 2ktsA1 MET 43 HE3 0.05 0.01 -0.07 -0.04 2.10 2.05 2ktsA1 CYS 44 H 0.10 -0.10 -0.04 -0.55 8.50 7.91 2ktsA1 CYS 44 HA 0.04 0.24 0.15 -0.75 4.58 4.26 2ktsA1 CYS 44 HB2 0.03 0.01 -0.27 -0.04 2.97 2.70 2ktsA1 CYS 44 HB3 0.03 -0.01 -0.15 -0.04 2.97 2.80 2ktsA1 ASN 45 H 0.06 0.09 0.10 -0.55 8.53 8.23 2ktsA1 ASN 45 HA 0.03 0.04 0.16 -0.75 4.76 4.25 2ktsA1 ASN 45 HB2 0.05 -0.03 0.12 -0.04 2.88 2.98 2ktsA1 ASN 45 HB3 0.04 0.19 0.19 -0.04 2.79 3.17 2ktsA1 ASN 45 HD21 0.03 -0.14 0.09 -0.04 7.03 6.96 2ktsA1 ASN 45 HD22 0.02 0.14 0.06 -0.04 7.74 7.91 2ktsA1 ARG 46 H 0.08 -0.01 -0.89 -0.55 8.46 7.09 2ktsA1 ARG 46 HA 0.05 0.05 0.48 -0.75 4.34 4.16 2ktsA1 ARG 46 HB2 0.02 0.03 0.03 -0.04 1.90 1.94 2ktsA1 ARG 46 HB3 -0.00 0.05 0.07 -0.04 1.80 1.88 2ktsA1 ARG 46 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 2ktsA1 ARG 46 HG3 -0.02 -0.02 -0.00 -0.04 1.67 1.59 2ktsA1 ARG 46 HD2 -0.12 0.13 0.21 -0.04 3.22 3.40 2ktsA1 ARG 46 HD3 -0.11 -0.03 -0.02 -0.04 3.22 3.03 2ktsA1 PHE 47 H -0.17 0.78 0.39 -0.55 8.34 8.78 2ktsA1 PHE 47 HA -0.01 0.42 0.64 -0.75 4.62 4.93 2ktsA1 PHE 47 HB2 -0.00 0.02 0.11 -0.04 3.15 3.24 2ktsA1 PHE 47 HB3 0.00 -0.02 -0.14 -0.04 3.06 2.86 2ktsA1 PHE 47 HD2 -0.00 -0.08 -0.32 -0.04 7.28 6.83 2ktsA1 PHE 47 HE2 -0.00 0.02 -0.23 -0.04 7.38 7.12 2ktsA1 PHE 47 HZ 0.01 0.07 -0.16 -0.04 7.32 7.20 2ktsA1 SER 48 H 0.19 0.37 0.36 -0.55 8.46 8.83 2ktsA1 SER 48 HA -0.09 0.11 0.40 -0.75 4.49 4.15 2ktsA1 SER 48 HB2 -0.01 0.01 0.08 -0.04 3.95 3.99 2ktsA1 SER 48 HB3 -0.08 0.03 0.28 -0.04 3.93 4.12 2ktsA1 GLY 49 H 0.03 0.54 0.33 -0.55 8.43 8.79 2ktsA1 GLY 49 HA2 0.04 0.10 0.22 -0.51 4.01 3.85 2ktsA1 GLY 49 HA3 0.08 0.11 0.69 -0.51 4.01 4.37 2ktsA1 GLU 50 H 0.04 0.42 0.00 -0.55 8.60 8.51 2ktsA1 GLU 50 HA 0.04 0.00 0.61 -0.75 4.29 4.18 2ktsA1 GLU 50 HB2 0.02 0.19 0.27 -0.04 2.09 2.53 2ktsA1 GLU 50 HB3 0.02 0.07 0.16 -0.04 1.99 2.21 2ktsA1 GLU 50 HG2 0.02 0.00 0.07 -0.04 2.34 2.39 2ktsA1 GLU 50 HG3 0.02 -0.06 0.04 -0.04 2.34 2.30 2ktsA1 GLY 51 H 0.07 0.10 0.26 -0.55 8.43 8.32 2ktsA1 GLY 51 HA2 0.06 0.17 0.55 -0.51 4.01 4.27 2ktsA1 GLY 51 HA3 0.09 0.17 0.35 -0.51 4.01 4.10 2ktsA1 LYS 52 H 0.00 0.24 0.29 -0.55 8.42 8.40 2ktsA1 LYS 52 HA -0.01 0.11 0.63 -0.75 4.32 4.31 2ktsA1 LYS 52 HB2 0.00 0.16 -0.15 -0.04 1.87 1.84 2ktsA1 LYS 52 HB3 -0.00 -0.05 0.09 -0.04 1.79 1.78 2ktsA1 LYS 52 HG2 -0.01 -0.12 -0.13 -0.04 1.46 1.16 2ktsA1 LYS 52 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 2ktsA1 LYS 52 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 2ktsA1 LYS 52 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.54 2ktsA1 LYS 52 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2ktsA1 LYS 52 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 2ktsA1 LEU 53 H -0.03 0.28 0.06 -0.55 8.37 8.14 2ktsA1 LEU 53 HA -0.05 0.05 0.44 -0.75 4.35 4.03 2ktsA1 LEU 53 HB2 -0.10 0.12 -0.17 -0.04 1.64 1.45 2ktsA1 LEU 53 HB3 -0.06 -0.06 0.02 -0.04 1.64 1.50 2ktsA1 LEU 53 HG -0.09 0.06 -0.48 -0.04 1.64 1.09 2ktsA1 LEU 53 HD13 -0.04 -0.01 -0.41 -0.04 0.93 0.43 2ktsA1 LEU 53 HD23 -0.10 -0.02 -0.12 -0.04 0.89 0.61 2ktsA1 SER 54 H -0.03 -0.13 0.18 -0.55 8.46 7.94 2ktsA1 SER 54 HA -0.02 0.20 0.70 -0.75 4.49 4.61 2ktsA1 SER 54 HB2 -0.01 -0.01 -0.20 -0.04 3.95 3.69 2ktsA1 SER 54 HB3 -0.01 0.01 0.01 -0.04 3.93 3.89 2ktsA1 ASN 55 H -0.02 -0.26 0.27 -0.55 8.53 7.97 2ktsA1 ASN 55 HA -0.02 0.26 0.75 -0.75 4.76 5.00 2ktsA1 ASN 55 HB2 -0.01 -0.00 -0.14 -0.04 2.88 2.69 2ktsA1 ASN 55 HB3 -0.02 -0.02 -0.02 -0.04 2.79 2.69 2ktsA1 ASN 55 HD21 -0.01 -0.00 0.11 -0.04 7.03 7.09 2ktsA1 ASN 55 HD22 -0.01 0.00 0.06 -0.04 7.74 7.75 2ktsA1 GLY 56 H -0.03 -0.25 0.22 -0.55 8.43 7.82 2ktsA1 GLY 56 HA2 -0.05 0.10 0.37 -0.51 4.01 3.91 2ktsA1 GLY 56 HA3 -0.03 0.25 0.82 -0.51 4.01 4.54 2ktsA1 GLU 57 H -0.03 -0.22 0.16 -0.55 8.60 7.96 2ktsA1 GLU 57 HA -0.03 0.29 0.60 -0.75 4.29 4.40 2ktsA1 GLU 57 HB2 -0.02 0.00 -0.10 -0.04 2.09 1.93 2ktsA1 GLU 57 HB3 -0.02 -0.09 0.11 -0.04 1.99 1.95 2ktsA1 GLU 57 HG2 -0.01 -0.03 -0.30 -0.04 2.34 1.96 2ktsA1 GLU 57 HG3 -0.01 0.12 -0.19 -0.04 2.34 2.21 2ktsA1 LEU 58 H -0.03 0.78 0.18 -0.55 8.37 8.75 2ktsA1 LEU 58 HA -0.03 0.29 0.94 -0.75 4.35 4.80 2ktsA1 LEU 58 HB2 -0.07 -0.01 0.04 -0.04 1.64 1.56 2ktsA1 LEU 58 HB3 -0.02 -0.05 0.17 -0.04 1.64 1.71 2ktsA1 LEU 58 HG 0.05 -0.03 -0.24 -0.04 1.64 1.39 2ktsA1 LEU 58 HD13 -0.00 -0.00 0.06 -0.04 0.93 0.95 2ktsA1 LEU 58 HD23 0.11 -0.02 -0.10 -0.04 0.89 0.83 2ktsA1 THR 59 H -0.00 0.23 0.05 -0.55 8.28 8.01 2ktsA1 THR 59 HA 0.01 0.27 0.86 -0.75 4.39 4.77 2ktsA1 THR 59 HB 0.01 0.08 -0.10 -0.04 4.32 4.26 2ktsA1 THR 59 HG23 -0.00 0.00 -0.21 -0.04 1.22 0.96 2ktsA1 ALA 60 H 0.02 0.74 0.17 -0.55 8.40 8.78 2ktsA1 ALA 60 HA 0.04 0.26 0.45 -0.75 4.34 4.34 2ktsA1 ALA 60 HB3 0.05 0.00 -0.20 -0.04 1.41 1.22 2ktsA1 LYS 61 H 0.03 0.86 0.11 -0.55 8.42 8.86 2ktsA1 LYS 61 HA 0.01 0.05 0.62 -0.75 4.32 4.25 2ktsA1 LYS 61 HB2 0.01 0.01 0.09 -0.04 1.87 1.94 2ktsA1 LYS 61 HB3 0.02 0.07 0.27 -0.04 1.79 2.11 2ktsA1 LYS 61 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 2ktsA1 LYS 61 HG3 0.01 -0.02 0.05 -0.04 1.46 1.45 2ktsA1 LYS 61 HD2 0.01 0.01 0.06 -0.04 1.69 1.72 2ktsA1 LYS 61 HD3 0.01 0.00 0.12 -0.04 1.68 1.77 2ktsA1 LYS 61 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2ktsA1 LYS 61 HE3 0.01 -0.02 0.03 -0.04 2.99 2.96 2ktsA1 GLY 62 H 0.02 0.51 -0.17 -0.55 8.43 8.25 2ktsA1 GLY 62 HA2 0.02 -0.01 0.41 -0.51 4.01 3.92 2ktsA1 GLY 62 HA3 0.02 0.13 0.80 -0.51 4.01 4.46 2ktsA1 LEU 63 H 0.03 0.14 0.18 -0.55 8.37 8.17 2ktsA1 LEU 63 HA 0.07 0.35 0.93 -0.75 4.35 4.95 2ktsA1 LEU 63 HB2 0.02 0.00 0.09 -0.04 1.64 1.72 2ktsA1 LEU 63 HB3 0.03 -0.03 -0.10 -0.04 1.64 1.51 2ktsA1 LEU 63 HG 0.12 0.03 0.15 -0.04 1.64 1.90 2ktsA1 LEU 63 HD13 0.07 0.00 -0.10 -0.04 0.93 0.87 2ktsA1 LEU 63 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.74 2ktsA1 ALA 64 H 0.09 0.43 0.28 -0.55 8.40 8.65 2ktsA1 ALA 64 HA 0.04 0.07 0.47 -0.75 4.34 4.16 2ktsA1 ALA 64 HB3 0.03 0.03 -0.06 -0.04 1.41 1.36 2ktsA1 MET 65 H 0.04 0.22 0.19 -0.55 8.47 8.37 2ktsA1 MET 65 HA 0.07 0.25 0.73 -0.75 4.52 4.82 2ktsA1 MET 65 HB2 0.04 -0.05 -0.01 -0.04 2.15 2.09 2ktsA1 MET 65 HB3 0.06 0.06 0.14 -0.04 2.03 2.26 2ktsA1 MET 65 HG2 0.15 0.12 0.02 -0.04 2.63 2.88 2ktsA1 MET 65 HG3 0.07 -0.15 -0.34 -0.04 2.56 2.10 2ktsA1 MET 65 HE3 -0.03 -0.01 -0.09 -0.04 2.10 1.94 2ktsA1 THR 66 H 0.04 0.62 0.33 -0.55 8.28 8.72 2ktsA1 THR 66 HA 0.02 0.15 0.83 -0.75 4.39 4.63 2ktsA1 THR 66 HB 0.01 -0.10 0.13 -0.04 4.32 4.32 2ktsA1 THR 66 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 2ktsA1 ARG 67 H 0.01 0.16 0.05 -0.55 8.46 8.13 2ktsA1 ARG 67 HA 0.01 0.16 0.79 -0.75 4.34 4.54 2ktsA1 ARG 67 HB2 0.01 -0.02 0.19 -0.04 1.90 2.03 2ktsA1 ARG 67 HB3 0.01 0.01 0.16 -0.04 1.80 1.93 2ktsA1 ARG 67 HG2 0.01 0.05 0.07 -0.04 1.67 1.76 2ktsA1 ARG 67 HG3 0.01 0.00 -0.18 -0.04 1.67 1.46 2ktsA1 ARG 67 HD2 0.01 -0.01 0.03 -0.04 3.22 3.20 2ktsA1 ARG 67 HD3 0.01 0.00 0.00 -0.04 3.22 3.19 2ktsA1 MET 68 H 0.02 0.15 -0.05 -0.55 8.47 8.05 2ktsA1 MET 68 HA 0.01 0.19 0.79 -0.75 4.52 4.76 2ktsA1 MET 68 HB2 0.02 -0.04 -0.09 -0.04 2.15 2.00 2ktsA1 MET 68 HB3 0.01 0.08 0.13 -0.04 2.03 2.21 2ktsA1 MET 68 HG2 0.01 0.05 -0.00 -0.04 2.63 2.64 2ktsA1 MET 68 HG3 0.01 -0.10 -0.14 -0.04 2.56 2.29 2ktsA1 MET 68 HE3 0.01 0.05 -0.08 -0.04 2.10 2.03 2ktsA1 MET 69 H 0.01 0.41 0.23 -0.55 8.47 8.57 2ktsA1 MET 69 HA 0.01 0.12 0.39 -0.75 4.52 4.29 2ktsA1 MET 69 HB2 0.01 0.04 0.01 -0.04 2.15 2.17 2ktsA1 MET 69 HB3 0.01 -0.16 0.16 -0.04 2.03 1.99 2ktsA1 MET 69 HG2 0.00 -0.01 0.02 -0.04 2.63 2.60 2ktsA1 MET 69 HG3 0.01 0.23 -0.08 -0.04 2.56 2.67 2ktsA1 MET 69 HE3 0.01 0.01 -0.24 -0.04 2.10 1.83 2ktsA1 CYS 70 H 0.01 0.10 0.17 -0.55 8.50 8.24 2ktsA1 CYS 70 HA 0.01 0.24 0.75 -0.75 4.58 4.83 2ktsA1 CYS 70 HB2 0.01 -0.05 0.01 -0.04 2.97 2.89 2ktsA1 CYS 70 HB3 0.01 0.06 0.17 -0.04 2.97 3.17 2ktsA1 ALA 71 H 0.00 0.03 0.09 -0.55 8.40 7.98 2ktsA1 ALA 71 HA 0.00 0.02 0.30 -0.75 4.34 3.91 2ktsA1 ALA 71 HB3 0.00 0.05 0.06 -0.04 1.41 1.48 2ktsA1 ASN 72 H 0.00 0.09 -0.71 -0.55 8.53 7.37 2ktsA1 ASN 72 HA 0.00 0.25 0.47 -0.75 4.76 4.73 2ktsA1 ASN 72 HB2 0.00 0.09 0.19 -0.04 2.88 3.11 2ktsA1 ASN 72 HB3 0.00 0.10 0.05 -0.04 2.79 2.90 2ktsA1 ASN 72 HD21 -0.00 0.13 0.07 -0.04 7.03 7.19 2ktsA1 ASN 72 HD22 -0.00 -0.03 0.05 -0.04 7.74 7.72 2ktsA1 PRO 73 HA 0.00 0.14 0.49 -0.51 4.44 4.55 2ktsA1 PRO 73 HB2 -0.00 0.06 -0.02 -0.04 2.28 2.29 2ktsA1 PRO 73 HB3 -0.00 0.08 0.06 -0.04 2.02 2.12 2ktsA1 PRO 73 HG2 -0.00 -0.01 0.13 -0.04 2.03 2.11 2ktsA1 PRO 73 HG3 -0.00 0.13 0.08 -0.04 2.03 2.19 2ktsA1 PRO 73 HD2 -0.00 0.13 0.24 -0.04 3.68 4.01 2ktsA1 PRO 73 HD3 0.00 0.23 0.12 -0.04 3.65 3.96 2ktsA1 GLN 74 H -0.00 0.21 0.00 -0.55 8.47 8.14 2ktsA1 GLN 74 HA -0.00 0.09 0.28 -0.75 4.36 3.97 2ktsA1 GLN 74 HB2 -0.00 0.07 0.14 -0.04 2.15 2.31 2ktsA1 GLN 74 HB3 -0.00 -0.05 0.13 -0.04 2.02 2.05 2ktsA1 GLN 74 HG2 -0.01 -0.03 -0.14 -0.04 2.40 2.18 2ktsA1 GLN 74 HG3 -0.01 0.02 0.02 -0.04 2.39 2.37 2ktsA1 GLN 74 HE21 -0.02 -0.11 -0.03 -0.04 6.97 6.78 2ktsA1 GLN 74 HE22 -0.02 0.53 0.07 -0.04 7.69 8.23 2ktsA1 LEU 75 H 0.00 0.13 -0.18 -0.55 8.37 7.78 2ktsA1 LEU 75 HA 0.01 0.08 0.31 -0.75 4.35 4.00 2ktsA1 LEU 75 HB2 0.01 -0.04 0.03 -0.04 1.64 1.60 2ktsA1 LEU 75 HB3 0.02 0.25 0.09 -0.04 1.64 1.96 2ktsA1 LEU 75 HG 0.00 -0.11 0.06 -0.04 1.64 1.55 2ktsA1 LEU 75 HD13 0.01 0.03 0.06 -0.04 0.93 0.99 2ktsA1 LEU 75 HD23 0.01 0.03 0.07 -0.04 0.89 0.96 2ktsA1 ASN 76 H 0.01 0.23 -0.47 -0.55 8.53 7.74 2ktsA1 ASN 76 HA 0.01 -0.03 0.39 -0.75 4.76 4.38 2ktsA1 ASN 76 HB2 0.01 -0.03 0.13 -0.04 2.88 2.95 2ktsA1 ASN 76 HB3 0.00 0.13 0.08 -0.04 2.79 2.97 2ktsA1 ASN 76 HD21 0.00 -0.02 0.06 -0.04 7.03 7.03 2ktsA1 ASN 76 HD22 0.01 0.10 0.10 -0.04 7.74 7.90 2ktsA1 GLU 77 H -0.00 0.45 -0.14 -0.55 8.60 8.37 2ktsA1 GLU 77 HA -0.01 0.15 0.81 -0.75 4.29 4.49 2ktsA1 GLU 77 HB2 -0.00 0.08 0.04 -0.04 2.09 2.17 2ktsA1 GLU 77 HB3 -0.01 0.03 0.01 -0.04 1.99 1.98 2ktsA1 GLU 77 HG2 -0.01 -0.04 0.12 -0.04 2.34 2.37 2ktsA1 GLU 77 HG3 -0.01 0.02 0.01 -0.04 2.34 2.33 2ktsA1 LEU 78 H -0.00 0.57 0.02 -0.55 8.37 8.40 2ktsA1 LEU 78 HA -0.02 0.01 0.35 -0.75 4.35 3.94 2ktsA1 LEU 78 HB2 0.00 0.15 0.14 -0.04 1.64 1.89 2ktsA1 LEU 78 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.57 2ktsA1 LEU 78 HG -0.02 -0.03 0.02 -0.04 1.64 1.57 2ktsA1 LEU 78 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.89 2ktsA1 LEU 78 HD23 -0.02 -0.00 -0.13 -0.04 0.89 0.70 2ktsA1 ASP 79 H -0.01 0.28 -0.46 -0.55 8.40 7.66 2ktsA1 ASP 79 HA -0.08 -0.01 0.39 -0.75 4.63 4.18 2ktsA1 ASP 79 HB2 -0.00 0.18 -0.03 -0.04 2.71 2.82 2ktsA1 ASP 79 HB3 -0.01 0.10 -0.08 -0.04 2.70 2.66 2ktsA1 ASN 80 H -0.03 0.45 -0.29 -0.55 8.53 8.11 2ktsA1 ASN 80 HA -0.04 0.08 0.48 -0.75 4.76 4.53 2ktsA1 ASN 80 HB2 -0.02 0.17 0.17 -0.04 2.88 3.16 2ktsA1 ASN 80 HB3 -0.02 -0.01 0.03 -0.04 2.79 2.75 2ktsA1 ASN 80 HD21 -0.01 0.01 0.06 -0.04 7.03 7.05 2ktsA1 ASN 80 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 2ktsA1 THR 81 H -0.04 0.24 -0.24 -0.55 8.28 7.69 2ktsA1 THR 81 HA -0.03 0.04 0.39 -0.75 4.39 4.04 2ktsA1 THR 81 HB -0.04 0.10 0.05 -0.04 4.32 4.39 2ktsA1 THR 81 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 2ktsA1 ILE 82 H -0.12 0.49 -0.14 -0.55 8.25 7.94 2ktsA1 ILE 82 HA -0.11 0.01 0.30 -0.75 4.18 3.62 2ktsA1 ILE 82 HB -0.21 0.01 0.02 -0.04 1.89 1.67 2ktsA1 ILE 82 HG12 -1.08 -0.01 -0.13 -0.04 1.49 0.22 2ktsA1 ILE 82 HG13 -0.45 0.01 -0.15 -0.04 1.21 0.59 2ktsA1 ILE 82 HG23 -0.67 0.01 -0.01 -0.04 0.93 0.22 2ktsA1 ILE 82 HD13 -0.01 -0.00 -0.09 -0.04 0.88 0.74 2ktsA1 SER 83 H -0.15 0.47 -0.31 -0.55 8.46 7.93 2ktsA1 SER 83 HA -0.11 0.02 0.33 -0.75 4.49 3.98 2ktsA1 SER 83 HB2 -0.06 0.08 0.19 -0.04 3.95 4.12 2ktsA1 SER 83 HB3 -0.04 -0.02 -0.02 -0.04 3.93 3.81 2ktsA1 GLU 84 H -0.05 0.58 -0.12 -0.55 8.60 8.46 2ktsA1 GLU 84 HA -0.02 0.03 0.42 -0.75 4.29 3.96 2ktsA1 GLU 84 HB2 -0.03 0.19 0.26 -0.04 2.09 2.46 2ktsA1 GLU 84 HB3 -0.02 -0.10 0.03 -0.04 1.99 1.85 2ktsA1 GLU 84 HG2 -0.02 -0.01 0.07 -0.04 2.34 2.33 2ktsA1 GLU 84 HG3 -0.02 -0.01 -0.01 -0.04 2.34 2.26 2ktsA1 MET 85 H -0.04 0.64 -0.09 -0.55 8.47 8.44 2ktsA1 MET 85 HA -0.01 -0.08 0.20 -0.75 4.52 3.87 2ktsA1 MET 85 HB2 -0.03 0.11 0.11 -0.04 2.15 2.30 2ktsA1 MET 85 HB3 -0.01 -0.06 0.02 -0.04 2.03 1.94 2ktsA1 MET 85 HG2 -0.01 -0.16 0.03 -0.04 2.63 2.45 2ktsA1 MET 85 HG3 -0.02 0.15 0.08 -0.04 2.56 2.72 2ktsA1 MET 85 HE3 0.03 0.01 -0.12 -0.04 2.10 1.98 2ktsA1 LEU 86 H -0.04 0.57 -0.20 -0.55 8.37 8.15 2ktsA1 LEU 86 HA 0.00 0.15 0.48 -0.75 4.35 4.23 2ktsA1 LEU 86 HB2 -0.04 0.19 0.07 -0.04 1.64 1.81 2ktsA1 LEU 86 HB3 0.01 -0.09 -0.02 -0.04 1.64 1.50 2ktsA1 LEU 86 HG -0.04 -0.03 -0.10 -0.04 1.64 1.42 2ktsA1 LEU 86 HD13 0.09 0.00 -0.20 -0.04 0.93 0.78 2ktsA1 LEU 86 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.76 2ktsA1 LYS 87 H -0.02 0.33 -0.31 -0.55 8.42 7.87 2ktsA1 LYS 87 HA -0.00 0.08 0.77 -0.75 4.32 4.41 2ktsA1 LYS 87 HB2 -0.01 0.17 0.24 -0.04 1.87 2.22 2ktsA1 LYS 87 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.76 2ktsA1 LYS 87 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.45 2ktsA1 LYS 87 HG3 -0.00 -0.01 0.09 -0.04 1.46 1.49 2ktsA1 LYS 87 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 2ktsA1 LYS 87 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.61 2ktsA1 LYS 87 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 2ktsA1 LYS 87 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.91 2ktsA1 GLU 88 H -0.01 0.53 0.05 -0.55 8.60 8.63 2ktsA1 GLU 88 HA -0.01 0.06 0.28 -0.75 4.29 3.87 2ktsA1 GLU 88 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.09 2ktsA1 GLU 88 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.00 2ktsA1 GLU 88 HG2 -0.01 0.14 0.08 -0.04 2.34 2.52 2ktsA1 GLU 88 HG3 -0.01 0.00 -0.08 -0.04 2.34 2.21 2ktsA1 GLY 89 H -0.01 0.52 -0.12 -0.55 8.43 8.28 2ktsA1 GLY 89 HA2 -0.01 0.03 0.06 -0.51 4.01 3.58 2ktsA1 GLY 89 HA3 -0.01 0.08 0.61 -0.51 4.01 4.18 2ktsA1 ALA 90 H -0.01 0.50 0.09 -0.55 8.40 8.44 2ktsA1 ALA 90 HA -0.01 -0.05 0.40 -0.75 4.34 3.92 2ktsA1 ALA 90 HB3 -0.00 -0.01 -0.04 -0.04 1.41 1.31 2ktsA1 GLN 91 H -0.01 0.12 0.14 -0.55 8.47 8.17 2ktsA1 GLN 91 HA -0.02 0.16 0.65 -0.75 4.36 4.40 2ktsA1 GLN 91 HB2 -0.01 0.10 0.28 -0.04 2.15 2.48 2ktsA1 GLN 91 HB3 -0.01 0.01 0.07 -0.04 2.02 2.04 2ktsA1 GLN 91 HG2 -0.01 0.01 0.17 -0.04 2.40 2.53 2ktsA1 GLN 91 HG3 -0.01 -0.01 0.09 -0.04 2.39 2.43 2ktsA1 GLN 91 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.94 2ktsA1 GLN 91 HE22 -0.01 -0.05 -0.06 -0.04 7.69 7.52 2ktsA1 VAL 92 H -0.04 0.81 0.40 -0.55 8.24 8.86 2ktsA1 VAL 92 HA -0.06 0.12 0.77 -0.75 4.13 4.21 2ktsA1 VAL 92 HB -0.08 0.07 0.07 -0.04 2.12 2.13 2ktsA1 VAL 92 HG13 -0.17 -0.03 -0.11 -0.04 0.97 0.62 2ktsA1 VAL 92 HG23 -0.09 0.02 -0.17 -0.04 0.95 0.68 2ktsA1 ASP 93 H -0.04 0.78 0.26 -0.55 8.40 8.86 2ktsA1 ASP 93 HA -0.03 0.17 0.80 -0.75 4.63 4.81 2ktsA1 ASP 93 HB2 -0.01 0.01 -0.03 -0.04 2.71 2.63 2ktsA1 ASP 93 HB3 -0.01 -0.07 0.19 -0.04 2.70 2.77 2ktsA1 LEU 94 H -0.08 0.27 -0.19 -0.55 8.37 7.84 2ktsA1 LEU 94 HA -0.06 0.10 1.04 -0.75 4.35 4.67 2ktsA1 LEU 94 HB2 -0.25 -0.08 0.05 -0.04 1.64 1.32 2ktsA1 LEU 94 HB3 -0.12 -0.02 0.10 -0.04 1.64 1.56 2ktsA1 LEU 94 HG -0.19 0.00 -0.09 -0.04 1.64 1.32 2ktsA1 LEU 94 HD13 0.01 0.02 -0.16 -0.04 0.93 0.76 2ktsA1 LEU 94 HD23 0.09 0.00 -0.29 -0.04 0.89 0.65 2ktsA1 THR 95 H 0.02 0.59 0.28 -0.55 8.28 8.62 2ktsA1 THR 95 HA 0.01 0.20 0.67 -0.75 4.39 4.51 2ktsA1 THR 95 HB 0.01 0.08 0.05 -0.04 4.32 4.41 2ktsA1 THR 95 HG23 0.03 0.01 0.11 -0.04 1.22 1.33 2ktsA1 ALA 96 H 0.02 0.13 0.12 -0.55 8.40 8.12 2ktsA1 ALA 96 HA 0.01 0.10 0.32 -0.75 4.34 4.02 2ktsA1 ALA 96 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 2ktsA1 ASN 97 H 0.05 -0.07 -0.22 -0.55 8.53 7.75 2ktsA1 ASN 97 HA 0.07 0.18 0.47 -0.75 4.76 4.73 2ktsA1 ASN 97 HB2 0.01 -0.04 0.19 -0.04 2.88 3.00 2ktsA1 ASN 97 HB3 -0.00 0.18 0.04 -0.04 2.79 2.97 2ktsA1 ASN 97 HD21 0.00 0.06 -0.06 -0.04 7.03 6.99 2ktsA1 ASN 97 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 2ktsA1 GLN 98 H 0.11 0.15 -0.02 -0.55 8.47 8.17 2ktsA1 GLN 98 HA 0.22 0.19 0.98 -0.75 4.36 4.99 2ktsA1 GLN 98 HB2 0.08 -0.01 -0.05 -0.04 2.15 2.12 2ktsA1 GLN 98 HB3 0.07 -0.08 0.09 -0.04 2.02 2.06 2ktsA1 GLN 98 HG2 0.11 0.22 -0.03 -0.04 2.40 2.66 2ktsA1 GLN 98 HG3 0.10 -0.02 0.02 -0.04 2.39 2.45 2ktsA1 GLN 98 HE21 0.05 0.04 -0.26 -0.04 6.97 6.76 2ktsA1 GLN 98 HE22 0.04 -0.02 -0.06 -0.04 7.69 7.61 2ktsA1 LEU 99 H 0.25 0.65 0.26 -0.55 8.37 8.98 2ktsA1 LEU 99 HA -0.11 0.08 0.76 -0.75 4.35 4.32 2ktsA1 LEU 99 HB2 -0.21 0.00 -0.05 -0.04 1.64 1.34 2ktsA1 LEU 99 HB3 0.03 -0.12 -0.11 -0.04 1.64 1.41 2ktsA1 LEU 99 HG -0.87 0.05 -0.10 -0.04 1.64 0.68 2ktsA1 LEU 99 HD13 -0.59 -0.00 -0.20 -0.04 0.93 0.10 2ktsA1 LEU 99 HD23 -0.20 -0.01 -0.24 -0.04 0.89 0.39 2ktsA1 THR 100 H -0.02 0.43 -0.02 -0.55 8.28 8.12 2ktsA1 THR 100 HA 0.08 0.20 0.91 -0.75 4.39 4.83 2ktsA1 THR 100 HB 0.01 -0.04 0.06 -0.04 4.32 4.31 2ktsA1 THR 100 HG23 0.03 0.00 0.06 -0.04 1.22 1.28 2ktsA1 LEU 101 H 0.08 0.64 0.39 -0.55 8.37 8.92 2ktsA1 LEU 101 HA 0.00 0.39 0.91 -0.75 4.35 4.91 2ktsA1 LEU 101 HB2 0.09 -0.07 0.11 -0.04 1.64 1.74 2ktsA1 LEU 101 HB3 0.04 -0.03 -0.07 -0.04 1.64 1.54 2ktsA1 LEU 101 HG 0.07 -0.05 -0.12 -0.04 1.64 1.50 2ktsA1 LEU 101 HD13 -0.01 0.01 -0.21 -0.04 0.93 0.68 2ktsA1 LEU 101 HD23 0.01 0.03 -0.31 -0.04 0.89 0.57 2ktsA1 ALA 102 H 0.00 0.47 0.15 -0.55 8.40 8.48 2ktsA1 ALA 102 HA 0.01 0.08 0.44 -0.75 4.34 4.12 2ktsA1 ALA 102 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 2ktsA1 THR 103 H 0.00 0.55 0.15 -0.55 8.28 8.43 2ktsA1 THR 103 HA -0.00 0.26 0.88 -0.75 4.39 4.77 2ktsA1 THR 103 HB -0.00 -0.14 0.08 -0.04 4.32 4.22 2ktsA1 THR 103 HG23 -0.01 0.02 0.03 -0.04 1.22 1.23 2ktsA1 ALA 104 H -0.00 0.17 0.10 -0.55 8.40 8.12 2ktsA1 ALA 104 HA -0.00 0.12 0.49 -0.75 4.34 4.20 2ktsA1 ALA 104 HB3 -0.01 0.01 0.06 -0.04 1.41 1.44 2ktsA1 LYS 105 H -0.01 -0.00 -0.16 -0.55 8.42 7.70 2ktsA1 LYS 105 HA -0.01 0.08 0.25 -0.75 4.32 3.89 2ktsA1 LYS 105 HB2 -0.01 -0.06 0.08 -0.04 1.87 1.84 2ktsA1 LYS 105 HB3 -0.01 0.00 -0.03 -0.04 1.79 1.71 2ktsA1 LYS 105 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 2ktsA1 LYS 105 HG3 -0.02 0.03 0.06 -0.04 1.46 1.49 2ktsA1 LYS 105 HD2 -0.02 -0.07 -0.07 -0.04 1.69 1.50 2ktsA1 LYS 105 HD3 -0.01 0.07 -0.03 -0.04 1.68 1.67 2ktsA1 LYS 105 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.89 2ktsA1 LYS 105 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2ktsA1 GLN 106 H -0.00 0.15 -0.00 -0.55 8.47 8.07 2ktsA1 GLN 106 HA -0.00 0.17 0.27 -0.75 4.36 4.05 2ktsA1 GLN 106 HB2 -0.00 -0.06 0.24 -0.04 2.15 2.29 2ktsA1 GLN 106 HB3 -0.00 0.15 0.21 -0.04 2.02 2.33 2ktsA1 GLN 106 HG2 -0.01 -0.07 -0.40 -0.04 2.40 1.88 2ktsA1 GLN 106 HG3 0.00 0.01 -0.22 -0.04 2.39 2.13 2ktsA1 GLN 106 HE21 -0.01 0.02 -0.05 -0.04 6.97 6.90 2ktsA1 GLN 106 HE22 -0.02 -0.05 0.03 -0.04 7.69 7.61 2ktsA1 THR 107 H 0.00 0.15 0.21 -0.55 8.28 8.10 2ktsA1 THR 107 HA 0.02 0.18 0.74 -0.75 4.39 4.58 2ktsA1 THR 107 HB 0.01 -0.00 0.20 -0.04 4.32 4.49 2ktsA1 THR 107 HG23 0.01 -0.01 0.06 -0.04 1.22 1.23 2ktsA1 LEU 108 H 0.05 0.47 0.26 -0.55 8.37 8.61 2ktsA1 LEU 108 HA -0.01 0.10 0.64 -0.75 4.35 4.32 2ktsA1 LEU 108 HB2 0.20 -0.04 -0.06 -0.04 1.64 1.70 2ktsA1 LEU 108 HB3 0.03 0.05 -0.10 -0.04 1.64 1.58 2ktsA1 LEU 108 HG 0.03 -0.01 -0.47 -0.04 1.64 1.15 2ktsA1 LEU 108 HD13 0.10 -0.00 -0.15 -0.04 0.93 0.84 2ktsA1 LEU 108 HD23 -0.05 -0.01 0.12 -0.04 0.89 0.91 2ktsA1 THR 109 H -0.07 0.62 0.27 -0.55 8.28 8.55 2ktsA1 THR 109 HA 0.15 0.31 1.08 -0.75 4.39 5.17 2ktsA1 THR 109 HB 0.01 -0.02 0.18 -0.04 4.32 4.44 2ktsA1 THR 109 HG23 0.06 0.03 0.00 -0.04 1.22 1.27 2ktsA1 TYR 110 H 0.30 0.71 0.35 -0.55 8.29 9.09 2ktsA1 TYR 110 HA 0.11 0.11 1.05 -0.75 4.56 5.08 2ktsA1 TYR 110 HB2 0.15 -0.04 -0.12 -0.04 3.06 3.02 2ktsA1 TYR 110 HB3 0.25 0.05 -0.21 -0.04 2.98 3.03 2ktsA1 TYR 110 HD2 0.09 -0.00 -0.56 -0.04 7.15 6.64 2ktsA1 TYR 110 HE2 0.08 0.04 -0.25 -0.04 6.85 6.68 2ktsA1 LYS 111 H 0.28 0.66 0.36 -0.55 8.42 9.17 2ktsA1 LYS 111 HA 0.19 0.20 0.94 -0.75 4.32 4.90 2ktsA1 LYS 111 HB2 0.09 0.02 0.04 -0.04 1.87 1.98 2ktsA1 LYS 111 HB3 0.08 -0.08 0.08 -0.04 1.79 1.83 2ktsA1 LYS 111 HG2 0.03 0.01 -0.05 -0.04 1.46 1.42 2ktsA1 LYS 111 HG3 0.02 0.00 -0.26 -0.04 1.46 1.18 2ktsA1 LYS 111 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 2ktsA1 LYS 111 HD3 0.07 0.13 0.17 -0.04 1.68 2.01 2ktsA1 LYS 111 HE2 0.07 0.00 -0.02 -0.04 2.99 3.00 2ktsA1 LYS 111 HE3 0.08 -0.06 -0.09 -0.04 2.99 2.88 2ktsA1 LEU 112 H 0.04 0.52 0.23 -0.55 8.37 8.61 2ktsA1 LEU 112 HA -0.88 0.26 0.64 -0.75 4.35 3.62 2ktsA1 LEU 112 HB2 -0.23 -0.00 0.06 -0.04 1.64 1.43 2ktsA1 LEU 112 HB3 -0.11 0.04 0.31 -0.04 1.64 1.83 2ktsA1 LEU 112 HG -0.22 -0.14 0.18 -0.04 1.64 1.41 2ktsA1 LEU 112 HD13 -0.54 0.06 0.01 -0.04 0.93 0.42 2ktsA1 LEU 112 HD23 -0.13 0.01 0.12 -0.04 0.89 0.85 2ktsA1 ALA 113 H -0.09 0.49 -0.38 -0.55 8.40 7.87 2ktsA1 ALA 113 HA -0.04 0.12 0.72 -0.75 4.34 4.38 2ktsA1 ALA 113 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 2ktsA1 ASP 114 H -0.08 0.54 -0.32 -0.55 8.40 7.99 2ktsA1 ASP 114 HA -0.05 0.14 0.16 -0.75 4.63 4.12 2ktsA1 ASP 114 HB2 -0.12 0.07 0.04 -0.04 2.71 2.66 2ktsA1 ASP 114 HB3 -0.00 0.00 0.11 -0.04 2.70 2.77 2ktsA1 LEU 115 H -0.02 0.11 -0.91 -0.55 8.37 7.01 2ktsA1 LEU 115 HA -0.01 -0.01 0.15 -0.75 4.35 3.73 2ktsA1 LEU 115 HB2 -0.00 0.15 0.20 -0.04 1.64 1.94 2ktsA1 LEU 115 HB3 -0.00 -0.04 0.17 -0.04 1.64 1.72 2ktsA1 LEU 115 HG -0.01 0.02 -0.36 -0.04 1.64 1.26 2ktsA1 LEU 115 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.86 2ktsA1 LEU 115 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.82 2ktsA1 MET 116 H -0.01 0.04 -0.60 -0.55 8.47 7.35 2ktsA1 MET 116 HA 0.00 0.14 0.77 -0.75 4.52 4.68 2ktsA1 MET 116 HB2 0.02 0.11 -0.09 -0.04 2.15 2.15 2ktsA1 MET 116 HB3 0.02 -0.01 0.08 -0.04 2.03 2.09 2ktsA1 MET 116 HG2 0.03 0.03 -0.00 -0.04 2.63 2.65 2ktsA1 MET 116 HG3 0.01 -0.06 -0.10 -0.04 2.56 2.37 2ktsA1 MET 116 HE3 0.00 -0.02 -0.06 -0.04 2.10 1.98 2ktsA1 ASN 117 H -0.00 0.24 -0.11 -0.55 8.53 8.12 2ktsA1 ASN 117 HA -0.01 0.14 0.39 -0.75 4.76 4.53 2ktsA1 ASN 117 HB2 -0.00 0.02 0.05 -0.04 2.88 2.91 2ktsA1 ASN 117 HB3 -0.00 0.03 0.05 -0.04 2.79 2.82 2ktsA1 ASN 117 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.99 2ktsA1 ASN 117 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.67