============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 2 0.900 21.223 0.454 5.873 -99.200 -91.000 PHE 21 1.000 -8.345 -0.203 0.702 -99.200 -91.000 TYR 26 0.840 -1.723 -4.852 -9.499 -99.200 -91.000 PHE 27 1.000 -5.778 -3.476 -2.428 -99.200 -91.000 PHE 44 1.000 -4.854 -10.383 -9.766 -99.200 -91.000 TYR 71 0.840 -7.639 6.772 7.581 -99.200 -91.000 PHE 74 1.000 -8.800 -2.608 5.063 -99.200 -91.000 TYR 81 0.840 3.444 5.401 5.039 -99.200 -91.000 HIS 82 0.900 -2.462 11.597 -0.973 -99.200 -91.000 PHE 95 1.000 6.600 1.701 2.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2klaA16 GLY -2 HA2 0.00 0.02 0.17 -0.51 4.01 3.69 2klaA16 GLY -2 HA3 -0.02 -0.13 0.22 -0.51 4.01 3.57 2klaA16 HIS -1 H 0.15 0.03 0.07 -0.55 8.41 8.11 2klaA16 HIS -1 HA -0.02 -0.00 0.28 -0.75 4.63 4.13 2klaA16 HIS -1 HB2 -0.01 0.26 0.09 -0.04 3.26 3.56 2klaA16 HIS -1 HB3 -0.02 -0.15 0.13 -0.04 3.20 3.12 2klaA16 HIS -1 HD2 -0.01 -0.01 0.04 -0.04 6.97 6.94 2klaA16 HIS -1 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 2klaA16 MET 1 H 0.02 0.06 0.10 -0.55 8.47 8.10 2klaA16 MET 1 HA 0.00 0.26 0.80 -0.75 4.52 4.83 2klaA16 MET 1 HB2 -0.06 0.13 -0.12 -0.04 2.15 2.06 2klaA16 MET 1 HB3 -0.07 -0.19 0.01 -0.04 2.03 1.74 2klaA16 MET 1 HG2 -0.12 0.02 -0.09 -0.04 2.63 2.40 2klaA16 MET 1 HG3 -0.04 -0.08 -0.39 -0.04 2.56 2.01 2klaA16 MET 1 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.98 2klaA16 ILE 2 H 0.00 0.32 0.07 -0.55 8.25 8.09 2klaA16 ILE 2 HA 0.01 0.15 0.54 -0.75 4.18 4.12 2klaA16 ILE 2 HB 0.01 0.03 0.01 -0.04 1.89 1.90 2klaA16 ILE 2 HG12 0.03 0.07 -0.15 -0.04 1.49 1.40 2klaA16 ILE 2 HG13 0.03 -0.04 -0.24 -0.04 1.21 0.92 2klaA16 ILE 2 HG23 0.01 0.06 0.03 -0.04 0.93 0.99 2klaA16 ILE 2 HD13 0.02 0.02 -0.03 -0.04 0.88 0.85 2klaA16 ASN 3 H 0.01 0.12 0.21 -0.55 8.53 8.32 2klaA16 ASN 3 HA 0.02 0.13 0.42 -0.75 4.76 4.57 2klaA16 ASN 3 HB2 0.01 -0.06 -0.20 -0.04 2.88 2.59 2klaA16 ASN 3 HB3 0.02 0.05 0.15 -0.04 2.79 2.96 2klaA16 ASN 3 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 2klaA16 ASN 3 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 2klaA16 MET 4 H 0.01 -0.04 -0.44 -0.55 8.47 7.46 2klaA16 MET 4 HA 0.04 0.12 0.49 -0.75 4.52 4.42 2klaA16 MET 4 HB2 -0.02 -0.01 -0.11 -0.04 2.15 1.97 2klaA16 MET 4 HB3 0.07 -0.21 -0.16 -0.04 2.03 1.69 2klaA16 MET 4 HG2 0.09 -0.07 -0.19 -0.04 2.63 2.42 2klaA16 MET 4 HG3 0.20 0.04 -0.05 -0.04 2.56 2.70 2klaA16 MET 4 HE3 -0.73 -0.00 -0.08 -0.04 2.10 1.24 2klaA16 LYS 5 H 0.10 0.24 0.28 -0.55 8.42 8.49 2klaA16 LYS 5 HA 0.08 0.39 0.48 -0.75 4.32 4.51 2klaA16 LYS 5 HB2 0.05 0.24 0.09 -0.04 1.87 2.20 2klaA16 LYS 5 HB3 0.04 -0.12 0.02 -0.04 1.79 1.68 2klaA16 LYS 5 HG2 0.02 -0.12 -0.04 -0.04 1.46 1.28 2klaA16 LYS 5 HG3 0.04 0.13 0.21 -0.04 1.46 1.80 2klaA16 LYS 5 HD2 0.03 0.19 -0.11 -0.04 1.69 1.75 2klaA16 LYS 5 HD3 0.02 -0.11 -0.08 -0.04 1.68 1.46 2klaA16 LYS 5 HE2 0.02 -0.10 -0.11 -0.04 2.99 2.76 2klaA16 LYS 5 HE3 0.03 0.14 -0.57 -0.04 2.99 2.55 2klaA16 VAL 6 H 0.02 0.47 0.33 -0.55 8.24 8.51 2klaA16 VAL 6 HA -0.02 0.07 0.86 -0.75 4.13 4.29 2klaA16 VAL 6 HB -0.18 0.02 -0.29 -0.04 2.12 1.64 2klaA16 VAL 6 HG13 -0.19 0.02 -0.11 -0.04 0.97 0.65 2klaA16 VAL 6 HG23 -0.79 -0.00 -0.19 -0.04 0.95 -0.07 2klaA16 ALA 7 H -0.06 0.64 0.36 -0.55 8.40 8.80 2klaA16 ALA 7 HA 0.02 0.25 0.49 -0.75 4.34 4.34 2klaA16 ALA 7 HB3 0.01 0.02 0.03 -0.04 1.41 1.42 2klaA16 ILE 8 H 0.02 0.52 0.15 -0.55 8.25 8.39 2klaA16 ILE 8 HA -0.04 0.25 0.92 -0.75 4.18 4.56 2klaA16 ILE 8 HB -0.08 -0.10 0.11 -0.04 1.89 1.79 2klaA16 ILE 8 HG12 -0.17 0.02 -0.12 -0.04 1.49 1.18 2klaA16 ILE 8 HG13 -0.11 0.09 -0.09 -0.04 1.21 1.06 2klaA16 ILE 8 HG23 -0.10 0.02 -0.17 -0.04 0.93 0.64 2klaA16 ILE 8 HD13 -0.07 -0.01 -0.08 -0.04 0.88 0.68 2klaA16 SER 9 H 0.03 0.50 0.22 -0.55 8.46 8.66 2klaA16 SER 9 HA -0.39 0.22 0.73 -0.75 4.49 4.30 2klaA16 SER 9 HB2 -0.17 0.01 -0.02 -0.04 3.95 3.73 2klaA16 SER 9 HB3 0.04 0.04 0.09 -0.04 3.93 4.07 2klaA16 MET 10 H -0.61 0.78 0.45 -0.55 8.47 8.55 2klaA16 MET 10 HA -0.33 0.11 0.90 -0.75 4.52 4.44 2klaA16 MET 10 HB2 -2.05 -0.02 -0.14 -0.04 2.15 -0.10 2klaA16 MET 10 HB3 -0.76 0.03 -0.22 -0.04 2.03 1.04 2klaA16 MET 10 HG2 -0.28 -0.01 -0.43 -0.04 2.63 1.87 2klaA16 MET 10 HG3 -0.41 0.06 -0.18 -0.04 2.56 1.99 2klaA16 MET 10 HE3 -0.05 0.03 -0.42 -0.04 2.10 1.61 2klaA16 ASP 11 H -0.22 0.59 0.10 -0.55 8.40 8.32 2klaA16 ASP 11 HA -0.10 0.11 0.76 -0.75 4.63 4.64 2klaA16 ASP 11 HB2 -0.09 0.01 -0.04 -0.04 2.71 2.55 2klaA16 ASP 11 HB3 -0.06 -0.18 0.13 -0.04 2.70 2.55 2klaA16 VAL 12 H -0.02 -0.04 0.06 -0.55 8.24 7.69 2klaA16 VAL 12 HA 0.26 0.22 0.57 -0.75 4.13 4.42 2klaA16 VAL 12 HB 0.04 -0.13 0.16 -0.04 2.12 2.15 2klaA16 VAL 12 HG13 0.07 0.02 -0.00 -0.04 0.97 1.02 2klaA16 VAL 12 HG23 0.04 0.03 -0.14 -0.04 0.95 0.84 2klaA16 ASP 13 H 0.02 0.12 0.21 -0.55 8.40 8.20 2klaA16 ASP 13 HA 0.06 0.27 0.68 -0.75 4.63 4.89 2klaA16 ASP 13 HB2 0.01 0.01 0.05 -0.04 2.71 2.73 2klaA16 ASP 13 HB3 0.02 0.04 0.11 -0.04 2.70 2.83 2klaA16 LYS 14 H -0.03 -0.08 0.15 -0.55 8.42 7.90 2klaA16 LYS 14 HA -0.04 0.17 0.87 -0.75 4.32 4.56 2klaA16 LYS 14 HB2 -0.04 0.10 0.26 -0.04 1.87 2.15 2klaA16 LYS 14 HB3 -0.02 0.00 -0.02 -0.04 1.79 1.71 2klaA16 LYS 14 HG2 -0.05 0.01 -0.10 -0.04 1.46 1.29 2klaA16 LYS 14 HG3 -0.03 0.06 0.02 -0.04 1.46 1.46 2klaA16 LYS 14 HD2 -0.01 -0.24 0.04 -0.04 1.69 1.44 2klaA16 LYS 14 HD3 -0.02 0.03 0.03 -0.04 1.68 1.68 2klaA16 LYS 14 HE2 -0.02 0.05 -0.00 -0.04 2.99 2.98 2klaA16 LYS 14 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2klaA16 ILE 15 H -0.07 0.34 0.25 -0.55 8.25 8.22 2klaA16 ILE 15 HA -0.14 0.22 0.61 -0.75 4.18 4.12 2klaA16 ILE 15 HB -0.07 -0.05 0.18 -0.04 1.89 1.91 2klaA16 ILE 15 HG12 -0.09 0.06 -0.06 -0.04 1.49 1.36 2klaA16 ILE 15 HG13 -0.07 -0.07 -0.06 -0.04 1.21 0.97 2klaA16 ILE 15 HG23 -0.07 0.08 -0.06 -0.04 0.93 0.84 2klaA16 ILE 15 HD13 -0.06 0.01 -0.19 -0.04 0.88 0.60 2klaA16 SER 16 H -0.15 0.50 0.03 -0.55 8.46 8.29 2klaA16 SER 16 HA -0.08 0.09 0.60 -0.75 4.49 4.34 2klaA16 SER 16 HB2 -0.10 0.09 -0.17 -0.04 3.95 3.72 2klaA16 SER 16 HB3 -0.16 -0.01 -0.34 -0.04 3.93 3.38 2klaA16 ASN 17 H -0.04 0.18 0.07 -0.55 8.53 8.19 2klaA16 ASN 17 HA -0.01 0.08 0.24 -0.75 4.76 4.32 2klaA16 ASN 17 HB2 -0.01 0.04 0.11 -0.04 2.88 2.97 2klaA16 ASN 17 HB3 -0.01 -0.04 0.06 -0.04 2.79 2.76 2klaA16 ASN 17 HD21 0.01 0.03 0.07 -0.04 7.03 7.10 2klaA16 ASN 17 HD22 0.02 0.01 -0.05 -0.04 7.74 7.67 2klaA16 SER 18 H -0.02 0.21 -0.26 -0.55 8.46 7.85 2klaA16 SER 18 HA 0.08 0.10 0.76 -0.75 4.49 4.67 2klaA16 SER 18 HB2 0.09 -0.18 -0.05 -0.04 3.95 3.77 2klaA16 SER 18 HB3 0.07 0.13 -0.11 -0.04 3.93 3.98 2klaA16 PHE 19 H 0.24 0.67 0.34 -0.55 8.34 9.04 2klaA16 PHE 19 HA 0.10 0.11 0.40 -0.75 4.62 4.47 2klaA16 PHE 19 HB2 0.07 0.09 0.16 -0.04 3.15 3.43 2klaA16 PHE 19 HB3 0.07 -0.16 0.21 -0.04 3.06 3.13 2klaA16 PHE 19 HD2 0.07 -0.05 -0.12 -0.04 7.28 7.14 2klaA16 PHE 19 HE2 -0.32 0.03 -0.07 -0.04 7.38 6.97 2klaA16 PHE 19 HZ -1.33 0.08 -0.06 -0.04 7.32 5.97 2klaA16 GLU 20 H 0.13 -0.05 -0.19 -0.55 8.60 7.95 2klaA16 GLU 20 HA -0.04 0.27 0.86 -0.75 4.29 4.63 2klaA16 GLU 20 HB2 0.09 -0.09 0.05 -0.04 2.09 2.10 2klaA16 GLU 20 HB3 0.05 0.09 0.00 -0.04 1.99 2.10 2klaA16 GLU 20 HG2 0.28 -0.11 -0.10 -0.04 2.34 2.37 2klaA16 GLU 20 HG3 0.15 -0.02 -0.01 -0.04 2.34 2.42 2klaA16 ASP 21 H 0.01 -0.12 -0.24 -0.55 8.40 7.50 2klaA16 ASP 21 HA -0.03 0.18 0.43 -0.75 4.63 4.46 2klaA16 ASP 21 HB2 -0.01 -0.17 0.01 -0.04 2.71 2.50 2klaA16 ASP 21 HB3 -0.02 0.03 0.15 -0.04 2.70 2.82 2klaA16 CYS 22 H -0.16 0.07 -0.85 -0.55 8.50 7.02 2klaA16 CYS 22 HA -0.19 0.01 0.67 -0.75 4.58 4.32 2klaA16 CYS 22 HB2 -0.54 0.05 0.23 -0.04 2.97 2.67 2klaA16 CYS 22 HB3 -0.33 -0.01 0.03 -0.04 2.97 2.62 2klaA16 LYS 23 H -0.23 0.63 0.49 -0.55 8.42 8.75 2klaA16 LYS 23 HA -0.02 0.15 0.87 -0.75 4.32 4.58 2klaA16 LYS 23 HB2 0.04 0.14 0.28 -0.04 1.87 2.29 2klaA16 LYS 23 HB3 0.19 -0.08 0.10 -0.04 1.79 1.96 2klaA16 LYS 23 HG2 0.03 0.08 0.12 -0.04 1.46 1.65 2klaA16 LYS 23 HG3 0.01 -0.04 0.09 -0.04 1.46 1.49 2klaA16 LYS 23 HD2 -0.05 0.13 -0.39 -0.04 1.69 1.35 2klaA16 LYS 23 HD3 -0.06 -0.09 0.05 -0.04 1.68 1.53 2klaA16 LYS 23 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 2klaA16 LYS 23 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.93 2klaA16 TYR 24 H -0.35 0.39 0.37 -0.55 8.29 8.14 2klaA16 TYR 24 HA -0.23 0.04 0.45 -0.75 4.56 4.06 2klaA16 TYR 24 HB2 -0.24 0.04 -0.09 -0.04 3.06 2.73 2klaA16 TYR 24 HB3 0.08 0.09 -0.11 -0.04 2.98 3.00 2klaA16 TYR 24 HD2 -0.05 0.04 -0.42 -0.04 7.15 6.68 2klaA16 TYR 24 HE2 -0.04 0.02 -0.19 -0.04 6.85 6.61 2klaA16 PHE 25 H 0.15 0.77 0.22 -0.55 8.34 8.93 2klaA16 PHE 25 HA -0.10 0.25 0.72 -0.75 4.62 4.74 2klaA16 PHE 25 HB2 -0.03 0.03 0.15 -0.04 3.15 3.26 2klaA16 PHE 25 HB3 -0.05 -0.01 -0.04 -0.04 3.06 2.92 2klaA16 PHE 25 HD2 -0.08 0.03 -0.29 -0.04 7.28 6.89 2klaA16 PHE 25 HE2 -0.32 -0.05 -0.09 -0.04 7.38 6.88 2klaA16 PHE 25 HZ -1.11 0.17 0.01 -0.04 7.32 6.34 2klaA16 LEU 26 H 0.00 0.68 0.24 -0.55 8.37 8.74 2klaA16 LEU 26 HA 0.15 0.32 0.89 -0.75 4.35 4.96 2klaA16 LEU 26 HB2 0.12 0.00 0.05 -0.04 1.64 1.77 2klaA16 LEU 26 HB3 0.01 -0.09 0.14 -0.04 1.64 1.66 2klaA16 LEU 26 HG 0.06 -0.04 -0.08 -0.04 1.64 1.53 2klaA16 LEU 26 HD13 0.02 -0.02 -0.33 -0.04 0.93 0.56 2klaA16 LEU 26 HD23 0.13 0.05 -0.08 -0.04 0.89 0.95 2klaA16 ILE 27 H 0.04 0.63 0.24 -0.55 8.25 8.60 2klaA16 ILE 27 HA 0.01 0.40 0.95 -0.75 4.18 4.78 2klaA16 ILE 27 HB 0.01 -0.10 0.08 -0.04 1.89 1.84 2klaA16 ILE 27 HG12 0.02 -0.01 -0.08 -0.04 1.49 1.39 2klaA16 ILE 27 HG13 0.01 -0.00 -0.06 -0.04 1.21 1.11 2klaA16 ILE 27 HG23 0.01 0.05 -0.08 -0.04 0.93 0.87 2klaA16 ILE 27 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.71 2klaA16 VAL 28 H -0.02 0.23 0.09 -0.55 8.24 8.00 2klaA16 VAL 28 HA 0.02 0.07 0.67 -0.75 4.13 4.13 2klaA16 VAL 28 HB 0.05 -0.03 -0.08 -0.04 2.12 2.02 2klaA16 VAL 28 HG13 0.07 -0.00 -0.18 -0.04 0.97 0.81 2klaA16 VAL 28 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.79 2klaA16 ARG 29 H 0.03 0.52 0.18 -0.55 8.46 8.64 2klaA16 ARG 29 HA 0.04 0.41 0.71 -0.75 4.34 4.75 2klaA16 ARG 29 HB2 0.02 0.00 -0.04 -0.04 1.90 1.84 2klaA16 ARG 29 HB3 0.02 -0.11 0.12 -0.04 1.80 1.79 2klaA16 ARG 29 HG2 0.02 -0.10 -0.17 -0.04 1.67 1.38 2klaA16 ARG 29 HG3 0.03 0.30 0.04 -0.04 1.67 2.00 2klaA16 ARG 29 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 2klaA16 ARG 29 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 2klaA16 ILE 30 H 0.06 0.41 -0.06 -0.55 8.25 8.10 2klaA16 ILE 30 HA 0.02 0.26 0.80 -0.75 4.18 4.50 2klaA16 ILE 30 HB 0.01 0.02 -0.08 -0.04 1.89 1.80 2klaA16 ILE 30 HG12 0.02 0.04 -0.27 -0.04 1.49 1.24 2klaA16 ILE 30 HG13 0.06 -0.05 -0.29 -0.04 1.21 0.89 2klaA16 ILE 30 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.73 2klaA16 ILE 30 HD13 0.17 0.02 -0.22 -0.04 0.88 0.81 2klaA16 ASP 31 H -0.00 0.14 0.22 -0.55 8.40 8.22 2klaA16 ASP 31 HA 0.01 -0.19 0.81 -0.75 4.63 4.50 2klaA16 ASP 31 HB2 0.00 0.01 0.01 -0.04 2.71 2.69 2klaA16 ASP 31 HB3 0.01 0.05 0.05 -0.04 2.70 2.76 2klaA16 ASP 32 H -0.01 -0.16 0.09 -0.55 8.40 7.77 2klaA16 ASP 32 HA -0.01 0.23 0.43 -0.75 4.63 4.53 2klaA16 ASP 32 HB2 0.01 0.11 -0.10 -0.04 2.71 2.69 2klaA16 ASP 32 HB3 -0.01 -0.04 0.17 -0.04 2.70 2.78 2klaA16 ASN 33 H -0.05 0.70 0.21 -0.55 8.53 8.85 2klaA16 ASN 33 HA -0.08 0.06 0.33 -0.75 4.76 4.32 2klaA16 ASN 33 HB2 -0.21 0.12 -0.12 -0.04 2.88 2.63 2klaA16 ASN 33 HB3 -0.13 0.02 0.18 -0.04 2.79 2.82 2klaA16 ASN 33 HD21 -0.10 0.09 0.03 -0.04 7.03 7.00 2klaA16 ASN 33 HD22 -0.05 0.04 -0.09 -0.04 7.74 7.59 2klaA16 GLU 34 H -0.03 -0.09 -0.63 -0.55 8.60 7.30 2klaA16 GLU 34 HA -0.02 0.17 0.86 -0.75 4.29 4.55 2klaA16 GLU 34 HB2 -0.02 0.02 -0.05 -0.04 2.09 2.00 2klaA16 GLU 34 HB3 -0.01 0.04 -0.11 -0.04 1.99 1.87 2klaA16 GLU 34 HG2 -0.05 0.07 -0.28 -0.04 2.34 2.03 2klaA16 GLU 34 HG3 -0.03 0.01 -0.04 -0.04 2.34 2.24 2klaA16 VAL 35 H -0.00 0.18 0.09 -0.55 8.24 7.96 2klaA16 VAL 35 HA 0.02 0.09 0.42 -0.75 4.13 3.89 2klaA16 VAL 35 HB 0.00 0.02 0.16 -0.04 2.12 2.26 2klaA16 VAL 35 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 2klaA16 VAL 35 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.91 2klaA16 LYS 36 H 0.01 0.37 0.43 -0.55 8.42 8.68 2klaA16 LYS 36 HA 0.00 0.17 0.91 -0.75 4.32 4.65 2klaA16 LYS 36 HB2 0.00 0.05 0.05 -0.04 1.87 1.93 2klaA16 LYS 36 HB3 0.00 0.00 0.11 -0.04 1.79 1.87 2klaA16 LYS 36 HG2 -0.00 -0.08 -0.02 -0.04 1.46 1.32 2klaA16 LYS 36 HG3 0.00 0.02 -0.03 -0.04 1.46 1.40 2klaA16 LYS 36 HD2 -0.00 0.09 -0.15 -0.04 1.69 1.59 2klaA16 LYS 36 HD3 -0.00 -0.15 -0.77 -0.04 1.68 0.72 2klaA16 LYS 36 HE2 -0.01 -0.00 -0.11 -0.04 2.99 2.83 2klaA16 LYS 36 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.83 2klaA16 SER 37 H 0.01 0.36 0.25 -0.55 8.46 8.53 2klaA16 SER 37 HA 0.00 0.07 0.54 -0.75 4.49 4.35 2klaA16 SER 37 HB2 0.01 -0.01 -0.03 -0.04 3.95 3.87 2klaA16 SER 37 HB3 0.00 0.06 -0.03 -0.04 3.93 3.92 2klaA16 THR 38 H -0.00 0.21 0.17 -0.55 8.28 8.11 2klaA16 THR 38 HA 0.01 0.33 0.83 -0.75 4.39 4.80 2klaA16 THR 38 HB 0.01 -0.00 -0.01 -0.04 4.32 4.27 2klaA16 THR 38 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 2klaA16 LYS 39 H -0.00 0.29 0.22 -0.55 8.42 8.38 2klaA16 LYS 39 HA -0.05 0.13 0.72 -0.75 4.32 4.36 2klaA16 LYS 39 HB2 -0.01 0.09 -0.13 -0.04 1.87 1.77 2klaA16 LYS 39 HB3 -0.02 -0.04 -0.17 -0.04 1.79 1.52 2klaA16 LYS 39 HG2 -0.03 0.01 -0.06 -0.04 1.46 1.34 2klaA16 LYS 39 HG3 -0.04 -0.04 0.10 -0.04 1.46 1.44 2klaA16 LYS 39 HD2 -0.01 0.01 -0.15 -0.04 1.69 1.51 2klaA16 LYS 39 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 2klaA16 LYS 39 HE2 -0.02 0.14 0.10 -0.04 2.99 3.17 2klaA16 LYS 39 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2klaA16 VAL 40 H -0.15 0.25 0.11 -0.55 8.24 7.90 2klaA16 VAL 40 HA -0.11 0.22 0.86 -0.75 4.13 4.35 2klaA16 VAL 40 HB -0.45 0.01 0.08 -0.04 2.12 1.72 2klaA16 VAL 40 HG13 -1.26 -0.01 -0.19 -0.04 0.97 -0.54 2klaA16 VAL 40 HG23 -0.34 -0.00 -0.27 -0.04 0.95 0.30 2klaA16 ILE 41 H -0.00 0.62 0.25 -0.55 8.25 8.57 2klaA16 ILE 41 HA -0.08 0.11 0.77 -0.75 4.18 4.23 2klaA16 ILE 41 HB 0.16 -0.03 0.20 -0.04 1.89 2.18 2klaA16 ILE 41 HG12 0.00 0.04 0.01 -0.04 1.49 1.50 2klaA16 ILE 41 HG13 0.01 -0.03 -0.06 -0.04 1.21 1.10 2klaA16 ILE 41 HG23 0.10 0.07 -0.01 -0.04 0.93 1.04 2klaA16 ILE 41 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 2klaA16 PHE 42 H -0.03 0.14 0.03 -0.55 8.34 7.93 2klaA16 PHE 42 HA 0.08 0.12 0.70 -0.75 4.62 4.76 2klaA16 PHE 42 HB2 0.02 -0.09 0.05 -0.04 3.15 3.08 2klaA16 PHE 42 HB3 0.01 0.13 0.05 -0.04 3.06 3.21 2klaA16 PHE 42 HD2 -0.01 0.08 0.03 -0.04 7.28 7.33 2klaA16 PHE 42 HE2 -0.14 0.02 -0.02 -0.04 7.38 7.19 2klaA16 PHE 42 HZ -0.13 0.01 -0.02 -0.04 7.32 7.13 2klaA16 ASN 43 H 0.17 0.80 0.05 -0.55 8.53 9.01 2klaA16 ASN 43 HA 0.16 0.05 0.55 -0.75 4.76 4.77 2klaA16 ASN 43 HB2 -0.40 -0.12 -0.37 -0.04 2.88 1.96 2klaA16 ASN 43 HB3 -0.08 0.12 -0.07 -0.04 2.79 2.72 2klaA16 ASN 43 HD21 -0.11 0.58 0.06 -0.04 7.03 7.52 2klaA16 ASN 43 HD22 -0.07 0.10 0.09 -0.04 7.74 7.81 2klaA16 ASP 44 H 0.15 0.26 0.04 -0.55 8.40 8.31 2klaA16 ASP 44 HA 0.05 0.30 0.71 -0.75 4.63 4.93 2klaA16 ASP 44 HB2 0.09 -0.21 0.02 -0.04 2.71 2.57 2klaA16 ASP 44 HB3 0.05 -0.06 0.20 -0.04 2.70 2.86 2klaA16 GLU 45 H 0.05 0.17 0.15 -0.55 8.60 8.42 2klaA16 GLU 45 HA 0.06 0.14 0.51 -0.75 4.29 4.25 2klaA16 GLU 45 HB2 0.04 0.04 0.15 -0.04 2.09 2.28 2klaA16 GLU 45 HB3 0.04 -0.05 0.15 -0.04 1.99 2.09 2klaA16 GLU 45 HG2 0.03 0.03 -0.06 -0.04 2.34 2.30 2klaA16 GLU 45 HG3 0.04 0.03 0.02 -0.04 2.34 2.39 2klaA16 SER 46 H 0.06 0.06 -0.03 -0.55 8.46 8.01 2klaA16 SER 46 HA 0.05 0.16 0.45 -0.75 4.49 4.40 2klaA16 SER 46 HB2 0.07 -0.05 0.07 -0.04 3.95 4.00 2klaA16 SER 46 HB3 0.05 0.09 0.03 -0.04 3.93 4.07 2klaA16 GLY 47 H 0.10 -0.07 -0.36 -0.55 8.43 7.56 2klaA16 GLY 47 HA2 0.10 0.03 0.22 -0.51 4.01 3.85 2klaA16 GLY 47 HA3 0.16 0.25 0.37 -0.51 4.01 4.28 2klaA16 LYS 48 H 0.11 0.41 -0.02 -0.55 8.42 8.37 2klaA16 LYS 48 HA 0.02 0.03 0.38 -0.75 4.32 4.00 2klaA16 LYS 48 HB2 0.13 0.09 0.09 -0.04 1.87 2.14 2klaA16 LYS 48 HB3 0.24 0.02 -0.01 -0.04 1.79 2.00 2klaA16 LYS 48 HG2 0.07 0.00 0.01 -0.04 1.46 1.50 2klaA16 LYS 48 HG3 0.10 -0.07 0.02 -0.04 1.46 1.47 2klaA16 LYS 48 HD2 0.06 0.01 -0.02 -0.04 1.69 1.70 2klaA16 LYS 48 HD3 0.10 0.13 -0.04 -0.04 1.68 1.83 2klaA16 LYS 48 HE2 0.15 0.02 -0.04 -0.04 2.99 3.09 2klaA16 LYS 48 HE3 0.21 -0.04 -0.03 -0.04 2.99 3.09 2klaA16 LYS 49 H 0.08 0.21 -0.56 -0.55 8.42 7.59 2klaA16 LYS 49 HA 0.07 0.07 0.53 -0.75 4.32 4.22 2klaA16 LYS 49 HB2 0.05 0.09 0.16 -0.04 1.87 2.13 2klaA16 LYS 49 HB3 0.04 -0.03 0.03 -0.04 1.79 1.79 2klaA16 LYS 49 HG2 0.04 -0.02 0.01 -0.04 1.46 1.45 2klaA16 LYS 49 HG3 0.06 0.03 0.03 -0.04 1.46 1.54 2klaA16 LYS 49 HD2 0.04 -0.04 -0.10 -0.04 1.69 1.56 2klaA16 LYS 49 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 2klaA16 LYS 49 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 2klaA16 LYS 49 HE3 0.04 0.01 -0.01 -0.04 2.99 3.00 2klaA16 SER 50 H 0.05 0.53 -0.03 -0.55 8.46 8.47 2klaA16 SER 50 HA 0.03 0.07 0.52 -0.75 4.49 4.35 2klaA16 SER 50 HB2 0.03 0.10 0.13 -0.04 3.95 4.17 2klaA16 SER 50 HB3 0.02 -0.03 0.02 -0.04 3.93 3.90 2klaA16 ILE 51 H 0.03 0.38 -0.20 -0.55 8.25 7.91 2klaA16 ILE 51 HA -0.00 -0.03 0.19 -0.75 4.18 3.59 2klaA16 ILE 51 HB 0.10 0.16 0.05 -0.04 1.89 2.15 2klaA16 ILE 51 HG12 -0.18 -0.05 -0.06 -0.04 1.49 1.15 2klaA16 ILE 51 HG13 -0.16 0.19 -0.05 -0.04 1.21 1.15 2klaA16 ILE 51 HG23 -0.04 -0.01 -0.04 -0.04 0.93 0.80 2klaA16 ILE 51 HD13 -1.02 -0.03 -0.09 -0.04 0.88 -0.30 2klaA16 VAL 52 H 0.09 0.21 -0.67 -0.55 8.24 7.31 2klaA16 VAL 52 HA 0.05 0.13 0.69 -0.75 4.13 4.25 2klaA16 VAL 52 HB 0.02 0.13 0.07 -0.04 2.12 2.31 2klaA16 VAL 52 HG13 -0.03 -0.02 0.01 -0.04 0.97 0.89 2klaA16 VAL 52 HG23 0.01 0.03 -0.00 -0.04 0.95 0.95 2klaA16 LYS 53 H 0.03 0.42 -0.23 -0.55 8.42 8.09 2klaA16 LYS 53 HA 0.01 0.19 0.84 -0.75 4.32 4.61 2klaA16 LYS 53 HB2 0.02 0.01 0.17 -0.04 1.87 2.02 2klaA16 LYS 53 HB3 0.01 -0.05 0.21 -0.04 1.79 1.93 2klaA16 LYS 53 HG2 0.01 -0.07 0.01 -0.04 1.46 1.37 2klaA16 LYS 53 HG3 0.01 0.07 -0.02 -0.04 1.46 1.47 2klaA16 LYS 53 HD2 0.00 0.05 -0.22 -0.04 1.69 1.49 2klaA16 LYS 53 HD3 0.02 0.11 -0.07 -0.04 1.68 1.69 2klaA16 LYS 53 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2klaA16 LYS 53 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 2klaA16 GLU 54 H 0.02 0.20 -0.32 -0.55 8.60 7.96 2klaA16 GLU 54 HA 0.01 0.14 0.75 -0.75 4.29 4.44 2klaA16 GLU 54 HB2 0.01 -0.28 0.11 -0.04 2.09 1.90 2klaA16 GLU 54 HB3 0.01 0.08 -0.11 -0.04 1.99 1.93 2klaA16 GLU 54 HG2 0.01 -0.10 -0.04 -0.04 2.34 2.16 2klaA16 GLU 54 HG3 0.03 0.05 -0.20 -0.04 2.34 2.18 2klaA16 ASN 55 H 0.02 0.06 0.06 -0.55 8.53 8.12 2klaA16 ASN 55 HA 0.02 0.23 0.75 -0.75 4.76 5.01 2klaA16 ASN 55 HB2 0.02 -0.05 0.00 -0.04 2.88 2.81 2klaA16 ASN 55 HB3 0.02 0.05 0.14 -0.04 2.79 2.96 2klaA16 ASN 55 HD21 0.01 0.02 -0.00 -0.04 7.03 7.02 2klaA16 ASN 55 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 2klaA16 VAL 56 H 0.02 0.10 -0.09 -0.55 8.24 7.72 2klaA16 VAL 56 HA 0.04 0.04 0.43 -0.75 4.13 3.88 2klaA16 VAL 56 HB 0.02 0.12 -0.04 -0.04 2.12 2.17 2klaA16 VAL 56 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 2klaA16 VAL 56 HG23 -0.00 -0.02 -0.10 -0.04 0.95 0.79 2klaA16 ASN 57 H 0.07 0.22 0.18 -0.55 8.53 8.46 2klaA16 ASN 57 HA 0.07 0.21 0.71 -0.75 4.76 5.00 2klaA16 ASN 57 HB2 0.09 -0.07 0.24 -0.04 2.88 3.10 2klaA16 ASN 57 HB3 0.18 0.03 0.23 -0.04 2.79 3.19 2klaA16 ASN 57 HD21 0.05 0.06 0.08 -0.04 7.03 7.18 2klaA16 ASN 57 HD22 0.05 -0.03 0.05 -0.04 7.74 7.77 2klaA16 ALA 58 H 0.08 0.04 0.38 -0.55 8.40 8.35 2klaA16 ALA 58 HA 0.17 0.23 0.94 -0.75 4.34 4.93 2klaA16 ALA 58 HB3 0.15 0.00 -0.02 -0.04 1.41 1.50 2klaA16 ILE 59 H 0.13 0.74 0.32 -0.55 8.25 8.88 2klaA16 ILE 59 HA -0.02 0.06 0.86 -0.75 4.18 4.32 2klaA16 ILE 59 HB -0.01 -0.04 0.08 -0.04 1.89 1.87 2klaA16 ILE 59 HG12 -0.08 -0.01 -0.01 -0.04 1.49 1.35 2klaA16 ILE 59 HG13 -0.03 -0.02 -0.55 -0.04 1.21 0.56 2klaA16 ILE 59 HG23 0.13 -0.01 -0.13 -0.04 0.93 0.88 2klaA16 ILE 59 HD13 -0.25 0.01 -0.13 -0.04 0.88 0.47 2klaA16 ILE 60 H -0.08 0.66 0.30 -0.55 8.25 8.58 2klaA16 ILE 60 HA 0.06 0.24 0.84 -0.75 4.18 4.57 2klaA16 ILE 60 HB -0.12 -0.11 0.10 -0.04 1.89 1.72 2klaA16 ILE 60 HG12 -0.33 0.08 -0.10 -0.04 1.49 1.10 2klaA16 ILE 60 HG13 -0.49 -0.04 -0.09 -0.04 1.21 0.54 2klaA16 ILE 60 HG23 -0.04 0.01 -0.25 -0.04 0.93 0.60 2klaA16 ILE 60 HD13 -0.42 -0.01 -0.14 -0.04 0.88 0.27 2klaA16 CYS 61 H 0.12 0.81 0.32 -0.55 8.50 9.20 2klaA16 CYS 61 HA 0.07 0.05 0.52 -0.75 4.58 4.46 2klaA16 CYS 61 HB2 0.17 -0.15 0.11 -0.04 2.97 3.06 2klaA16 CYS 61 HB3 0.24 0.07 -0.05 -0.04 2.97 3.19 2klaA16 LYS 62 H 0.06 0.14 0.09 -0.55 8.42 8.15 2klaA16 LYS 62 HA -0.05 0.07 0.85 -0.75 4.32 4.43 2klaA16 LYS 62 HB2 0.00 0.14 -0.02 -0.04 1.87 1.95 2klaA16 LYS 62 HB3 0.02 0.10 -0.00 -0.04 1.79 1.87 2klaA16 LYS 62 HG2 -0.11 -0.02 0.01 -0.04 1.46 1.30 2klaA16 LYS 62 HG3 -0.07 -0.06 -0.08 -0.04 1.46 1.20 2klaA16 LYS 62 HD2 -0.04 0.10 -0.32 -0.04 1.69 1.38 2klaA16 LYS 62 HD3 -0.02 -0.00 -0.10 -0.04 1.68 1.52 2klaA16 LYS 62 HE2 -0.06 -0.02 -0.19 -0.04 2.99 2.68 2klaA16 LYS 62 HE3 -0.06 0.06 -0.30 -0.04 2.99 2.65 2klaA16 ASN 63 H 0.12 0.11 0.23 -0.55 8.53 8.45 2klaA16 ASN 63 HA 0.10 0.16 0.21 -0.75 4.76 4.48 2klaA16 ASN 63 HB2 0.07 0.07 0.02 -0.04 2.88 3.01 2klaA16 ASN 63 HB3 0.07 -0.11 0.02 -0.04 2.79 2.72 2klaA16 ASN 63 HD21 0.06 -0.04 -0.03 -0.04 7.03 6.98 2klaA16 ASN 63 HD22 0.08 0.02 0.08 -0.04 7.74 7.88 2klaA16 ILE 64 H 0.06 0.35 0.08 -0.55 8.25 8.19 2klaA16 ILE 64 HA 0.18 -0.10 0.68 -0.75 4.18 4.19 2klaA16 ILE 64 HB 0.09 0.06 -0.15 -0.04 1.89 1.85 2klaA16 ILE 64 HG12 0.07 0.10 -0.24 -0.04 1.49 1.38 2klaA16 ILE 64 HG13 -0.08 -0.11 -0.02 -0.04 1.21 0.96 2klaA16 ILE 64 HG23 0.12 0.03 -0.15 -0.04 0.93 0.88 2klaA16 ILE 64 HD13 -0.39 0.05 -0.24 -0.04 0.88 0.26 2klaA16 SER 65 H 0.14 0.07 0.10 -0.55 8.46 8.23 2klaA16 SER 65 HA 0.06 0.11 0.49 -0.75 4.49 4.40 2klaA16 SER 65 HB2 0.12 -0.09 0.06 -0.04 3.95 4.00 2klaA16 SER 65 HB3 0.08 0.03 0.08 -0.04 3.93 4.08 2klaA16 GLU 66 H 0.04 0.18 0.19 -0.55 8.60 8.47 2klaA16 GLU 66 HA 0.07 0.14 0.24 -0.75 4.29 3.99 2klaA16 GLU 66 HB2 0.01 0.01 0.18 -0.04 2.09 2.25 2klaA16 GLU 66 HB3 0.03 0.00 0.10 -0.04 1.99 2.09 2klaA16 GLU 66 HG2 0.06 0.01 0.10 -0.04 2.34 2.46 2klaA16 GLU 66 HG3 -0.01 0.02 0.07 -0.04 2.34 2.39 2klaA16 GLU 67 H 0.06 0.04 -0.14 -0.55 8.60 8.01 2klaA16 GLU 67 HA 0.05 0.16 0.37 -0.75 4.29 4.11 2klaA16 GLU 67 HB2 0.05 -0.02 0.08 -0.04 2.09 2.16 2klaA16 GLU 67 HB3 0.07 -0.01 0.02 -0.04 1.99 2.02 2klaA16 GLU 67 HG2 0.02 0.05 -0.03 -0.04 2.34 2.35 2klaA16 GLU 67 HG3 0.03 0.03 0.01 -0.04 2.34 2.36 2klaA16 ASN 68 H 0.11 -0.02 -0.25 -0.55 8.53 7.83 2klaA16 ASN 68 HA 0.16 0.11 0.29 -0.75 4.76 4.57 2klaA16 ASN 68 HB2 0.15 -0.11 0.06 -0.04 2.88 2.94 2klaA16 ASN 68 HB3 -0.04 0.06 -0.11 -0.04 2.79 2.66 2klaA16 ASN 68 HD21 0.34 -0.16 -0.02 -0.04 7.03 7.14 2klaA16 ASN 68 HD22 0.34 0.07 -0.05 -0.04 7.74 8.07 2klaA16 TYR 69 H 0.15 0.54 -0.32 -0.55 8.29 8.11 2klaA16 TYR 69 HA -0.07 0.02 0.31 -0.75 4.56 4.07 2klaA16 TYR 69 HB2 -0.04 -0.04 -0.10 -0.04 3.06 2.84 2klaA16 TYR 69 HB3 -0.02 0.06 0.09 -0.04 2.98 3.07 2klaA16 TYR 69 HD2 -0.04 -0.05 -0.14 -0.04 7.15 6.88 2klaA16 TYR 69 HE2 -0.04 0.03 -0.09 -0.04 6.85 6.71 2klaA16 LYS 70 H 0.14 0.58 -0.04 -0.55 8.42 8.54 2klaA16 LYS 70 HA -0.09 0.04 0.35 -0.75 4.32 3.87 2klaA16 LYS 70 HB2 0.04 0.05 0.11 -0.04 1.87 2.02 2klaA16 LYS 70 HB3 0.01 -0.02 0.06 -0.04 1.79 1.80 2klaA16 LYS 70 HG2 0.13 0.02 0.05 -0.04 1.46 1.62 2klaA16 LYS 70 HG3 0.22 0.02 0.10 -0.04 1.46 1.76 2klaA16 LYS 70 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.63 2klaA16 LYS 70 HD3 0.04 0.00 0.01 -0.04 1.68 1.69 2klaA16 LYS 70 HE2 0.08 -0.04 0.03 -0.04 2.99 3.02 2klaA16 LYS 70 HE3 0.04 -0.05 -0.00 -0.04 2.99 2.93 2klaA16 LYS 71 H -0.04 0.33 -0.48 -0.55 8.42 7.67 2klaA16 LYS 71 HA -0.15 0.06 0.66 -0.75 4.32 4.14 2klaA16 LYS 71 HB2 -0.06 0.02 0.01 -0.04 1.87 1.79 2klaA16 LYS 71 HB3 -0.14 0.07 0.06 -0.04 1.79 1.73 2klaA16 LYS 71 HG2 -0.18 -0.10 -0.06 -0.04 1.46 1.08 2klaA16 LYS 71 HG3 -0.54 0.05 -0.12 -0.04 1.46 0.81 2klaA16 LYS 71 HD2 -0.16 -0.03 0.00 -0.04 1.69 1.47 2klaA16 LYS 71 HD3 -0.18 0.07 0.12 -0.04 1.68 1.64 2klaA16 LYS 71 HE2 -0.07 0.04 -0.04 -0.04 2.99 2.88 2klaA16 LYS 71 HE3 -0.06 -0.08 -0.05 -0.04 2.99 2.77 2klaA16 PHE 72 H -0.06 0.50 -0.03 -0.55 8.34 8.20 2klaA16 PHE 72 HA -0.13 0.17 0.61 -0.75 4.62 4.52 2klaA16 PHE 72 HB2 -0.35 0.07 0.07 -0.04 3.15 2.89 2klaA16 PHE 72 HB3 -0.24 -0.04 -0.05 -0.04 3.06 2.70 2klaA16 PHE 72 HD2 -0.16 0.08 -0.04 -0.04 7.28 7.12 2klaA16 PHE 72 HE2 0.11 -0.03 -0.13 -0.04 7.38 7.29 2klaA16 PHE 72 HZ 0.11 0.00 -0.05 -0.04 7.32 7.34 2klaA16 SER 73 H -0.25 0.41 -0.04 -0.55 8.46 8.03 2klaA16 SER 73 HA -0.23 0.06 0.20 -0.75 4.49 3.76 2klaA16 SER 73 HB2 -0.24 -0.04 0.09 -0.04 3.95 3.71 2klaA16 SER 73 HB3 -0.78 0.02 0.05 -0.04 3.93 3.18 2klaA16 LYS 74 H -0.11 0.16 -0.67 -0.55 8.42 7.25 2klaA16 LYS 74 HA -0.05 -0.02 0.57 -0.75 4.32 4.07 2klaA16 LYS 74 HB2 -0.08 0.08 0.07 -0.04 1.87 1.90 2klaA16 LYS 74 HB3 -0.05 -0.01 -0.02 -0.04 1.79 1.67 2klaA16 LYS 74 HG2 -0.06 -0.04 -0.05 -0.04 1.46 1.27 2klaA16 LYS 74 HG3 -0.07 0.04 0.01 -0.04 1.46 1.39 2klaA16 LYS 74 HD2 -0.04 -0.00 0.00 -0.04 1.69 1.62 2klaA16 LYS 74 HD3 -0.04 -0.04 -0.00 -0.04 1.68 1.56 2klaA16 LYS 74 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.90 2klaA16 LYS 74 HE3 -0.04 0.04 -0.01 -0.04 2.99 2.94 2klaA16 LYS 75 H -0.03 0.23 0.28 -0.55 8.42 8.35 2klaA16 LYS 75 HA -0.00 -0.03 0.31 -0.75 4.32 3.84 2klaA16 LYS 75 HB2 -0.01 -0.11 -0.32 -0.04 1.87 1.38 2klaA16 LYS 75 HB3 -0.00 0.16 0.09 -0.04 1.79 2.00 2klaA16 LYS 75 HG2 0.01 0.04 0.13 -0.04 1.46 1.59 2klaA16 LYS 75 HG3 0.00 -0.06 0.06 -0.04 1.46 1.43 2klaA16 LYS 75 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.59 2klaA16 LYS 75 HD3 0.00 0.05 0.02 -0.04 1.68 1.71 2klaA16 LYS 75 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 2klaA16 LYS 75 HE3 0.00 -0.05 0.01 -0.04 2.99 2.92 2klaA16 ILE 76 H -0.01 0.24 -0.36 -0.55 8.25 7.57 2klaA16 ILE 76 HA 0.04 0.23 0.55 -0.75 4.18 4.26 2klaA16 ILE 76 HB 0.01 0.11 -0.21 -0.04 1.89 1.76 2klaA16 ILE 76 HG12 0.05 0.10 -0.34 -0.04 1.49 1.26 2klaA16 ILE 76 HG13 0.04 0.23 -0.44 -0.04 1.21 1.00 2klaA16 ILE 76 HG23 0.03 -0.06 -0.34 -0.04 0.93 0.52 2klaA16 ILE 76 HD13 0.17 -0.03 -0.10 -0.04 0.88 0.87 2klaA16 GLU 77 H 0.10 0.57 0.29 -0.55 8.60 9.01 2klaA16 GLU 77 HA -0.00 0.14 0.87 -0.75 4.29 4.54 2klaA16 GLU 77 HB2 0.31 0.02 0.14 -0.04 2.09 2.52 2klaA16 GLU 77 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.95 2klaA16 GLU 77 HG2 0.00 0.04 -0.04 -0.04 2.34 2.29 2klaA16 GLU 77 HG3 0.06 0.02 -0.21 -0.04 2.34 2.17 2klaA16 ILE 78 H -0.01 0.27 0.09 -0.55 8.25 8.06 2klaA16 ILE 78 HA 0.13 0.19 0.93 -0.75 4.18 4.67 2klaA16 ILE 78 HB 0.13 0.04 0.12 -0.04 1.89 2.13 2klaA16 ILE 78 HG12 -0.14 -0.06 -0.14 -0.04 1.49 1.11 2klaA16 ILE 78 HG13 -0.04 -0.03 -0.38 -0.04 1.21 0.71 2klaA16 ILE 78 HG23 0.12 -0.02 -0.13 -0.04 0.93 0.86 2klaA16 ILE 78 HD13 -0.36 0.03 -0.20 -0.04 0.88 0.31 2klaA16 TYR 79 H 0.31 0.70 0.38 -0.55 8.29 9.13 2klaA16 TYR 79 HA 0.10 0.18 0.94 -0.75 4.56 5.02 2klaA16 TYR 79 HB2 0.02 -0.11 -0.02 -0.04 3.06 2.92 2klaA16 TYR 79 HB3 0.09 0.10 -0.11 -0.04 2.98 3.01 2klaA16 TYR 79 HD2 0.10 0.07 -0.39 -0.04 7.15 6.89 2klaA16 TYR 79 HE2 0.16 0.08 -0.08 -0.04 6.85 6.97 2klaA16 HIS 80 H 0.27 0.80 0.31 -0.55 8.41 9.24 2klaA16 HIS 80 HA 0.07 0.20 0.84 -0.75 4.63 4.98 2klaA16 HIS 80 HB2 0.04 -0.04 0.08 -0.04 3.26 3.31 2klaA16 HIS 80 HB3 0.06 -0.04 0.06 -0.04 3.20 3.24 2klaA16 HIS 80 HD2 0.03 -0.03 -0.01 -0.04 6.97 6.92 2klaA16 HIS 80 HE1 0.01 -0.07 0.05 -0.04 7.75 7.70 2klaA16 ALA 81 H -0.18 0.46 0.30 -0.55 8.40 8.43 2klaA16 ALA 81 HA -0.05 0.07 0.70 -0.75 4.34 4.30 2klaA16 ALA 81 HB3 -0.12 -0.01 0.00 -0.04 1.41 1.24 2klaA16 GLU 82 H -0.06 0.09 0.09 -0.55 8.60 8.18 2klaA16 GLU 82 HA -0.06 0.23 0.73 -0.75 4.29 4.43 2klaA16 GLU 82 HB2 -0.00 -0.05 -0.00 -0.04 2.09 1.99 2klaA16 GLU 82 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.00 2klaA16 GLU 82 HG2 0.03 0.05 -0.22 -0.04 2.34 2.16 2klaA16 GLU 82 HG3 0.03 0.01 -0.06 -0.04 2.34 2.29 2klaA16 GLY 83 H -0.09 0.25 0.05 -0.55 8.43 8.10 2klaA16 GLY 83 HA2 -0.04 0.14 0.36 -0.51 4.01 3.96 2klaA16 GLY 83 HA3 -0.03 0.01 0.36 -0.51 4.01 3.84 2klaA16 ASP 84 H -0.03 0.21 0.15 -0.55 8.40 8.18 2klaA16 ASP 84 HA -0.05 0.21 0.75 -0.75 4.63 4.79 2klaA16 ASP 84 HB2 -0.03 0.02 0.10 -0.04 2.71 2.77 2klaA16 ASP 84 HB3 -0.03 -0.03 0.13 -0.04 2.70 2.73 2klaA16 ASP 85 H -0.03 0.06 -0.10 -0.55 8.40 7.79 2klaA16 ASP 85 HA -0.02 0.12 0.41 -0.75 4.63 4.38 2klaA16 ASP 85 HB2 -0.01 0.11 0.12 -0.04 2.71 2.89 2klaA16 ASP 85 HB3 -0.01 -0.02 0.16 -0.04 2.70 2.79 2klaA16 VAL 86 H -0.03 0.34 0.35 -0.55 8.24 8.35 2klaA16 VAL 86 HA -0.04 0.09 0.41 -0.75 4.13 3.84 2klaA16 VAL 86 HB -0.02 0.03 0.17 -0.04 2.12 2.27 2klaA16 VAL 86 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.80 2klaA16 VAL 86 HG23 -0.05 0.04 0.00 -0.04 0.95 0.90 2klaA16 ASP 87 H -0.01 0.08 -0.21 -0.55 8.40 7.71 2klaA16 ASP 87 HA 0.00 0.12 0.24 -0.75 4.63 4.24 2klaA16 ASP 87 HB2 -0.00 -0.03 0.05 -0.04 2.71 2.69 2klaA16 ASP 87 HB3 0.00 0.09 0.01 -0.04 2.70 2.75 2klaA16 LYS 88 H -0.01 0.01 -0.22 -0.55 8.42 7.65 2klaA16 LYS 88 HA 0.00 0.11 0.54 -0.75 4.32 4.22 2klaA16 LYS 88 HB2 -0.00 -0.03 0.09 -0.04 1.87 1.88 2klaA16 LYS 88 HB3 -0.01 0.06 0.05 -0.04 1.79 1.85 2klaA16 LYS 88 HG2 -0.00 0.03 -0.04 -0.04 1.46 1.40 2klaA16 LYS 88 HG3 0.00 0.01 -0.20 -0.04 1.46 1.23 2klaA16 LYS 88 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 2klaA16 LYS 88 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 2klaA16 LYS 88 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 2klaA16 LYS 88 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 2klaA16 ASN 89 H -0.01 0.45 -0.29 -0.55 8.53 8.13 2klaA16 ASN 89 HA 0.01 0.04 0.20 -0.75 4.76 4.25 2klaA16 ASN 89 HB2 -0.03 0.11 0.08 -0.04 2.88 2.99 2klaA16 ASN 89 HB3 -0.05 0.03 -0.02 -0.04 2.79 2.71 2klaA16 ASN 89 HD21 -0.03 0.60 -0.09 -0.04 7.03 7.47 2klaA16 ASN 89 HD22 -0.03 -0.14 -0.17 -0.04 7.74 7.36 2klaA16 ILE 90 H 0.00 0.49 -0.16 -0.55 8.25 8.02 2klaA16 ILE 90 HA 0.07 0.04 0.45 -0.75 4.18 4.00 2klaA16 ILE 90 HB 0.02 0.03 0.11 -0.04 1.89 2.01 2klaA16 ILE 90 HG12 -0.01 -0.02 -0.05 -0.04 1.49 1.37 2klaA16 ILE 90 HG13 -0.02 0.10 -0.01 -0.04 1.21 1.24 2klaA16 ILE 90 HG23 0.05 -0.00 -0.19 -0.04 0.93 0.75 2klaA16 ILE 90 HD13 0.00 -0.03 -0.12 -0.04 0.88 0.69 2klaA16 SER 91 H 0.03 0.47 -0.14 -0.55 8.46 8.27 2klaA16 SER 91 HA 0.02 0.06 0.35 -0.75 4.49 4.17 2klaA16 SER 91 HB2 0.00 -0.00 0.09 -0.04 3.95 3.99 2klaA16 SER 91 HB3 0.01 -0.02 0.12 -0.04 3.93 4.00 2klaA16 LEU 92 H 0.04 0.58 -0.14 -0.55 8.37 8.30 2klaA16 LEU 92 HA 0.03 0.04 0.42 -0.75 4.35 4.09 2klaA16 LEU 92 HB2 0.05 0.06 0.03 -0.04 1.64 1.74 2klaA16 LEU 92 HB3 0.06 -0.06 -0.13 -0.04 1.64 1.47 2klaA16 LEU 92 HG 0.02 0.11 0.01 -0.04 1.64 1.75 2klaA16 LEU 92 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.75 2klaA16 LEU 92 HD23 0.03 0.00 -0.04 -0.04 0.89 0.83 2klaA16 PHE 93 H 0.14 0.45 -0.32 -0.55 8.34 8.06 2klaA16 PHE 93 HA -0.15 -0.02 0.41 -0.75 4.62 4.10 2klaA16 PHE 93 HB2 -0.18 -0.00 0.08 -0.04 3.15 3.00 2klaA16 PHE 93 HB3 -0.11 0.15 0.19 -0.04 3.06 3.25 2klaA16 PHE 93 HD2 -0.46 0.02 -0.09 -0.04 7.28 6.71 2klaA16 PHE 93 HE2 -0.24 -0.01 -0.17 -0.04 7.38 6.92 2klaA16 PHE 93 HZ -0.08 0.04 -0.19 -0.04 7.32 7.05 2klaA16 ILE 94 H 0.00 0.41 -0.29 -0.55 8.25 7.82 2klaA16 ILE 94 HA -0.36 0.02 0.37 -0.75 4.18 3.45 2klaA16 ILE 94 HB -0.05 0.17 0.17 -0.04 1.89 2.13 2klaA16 ILE 94 HG12 -0.06 -0.12 -0.09 -0.04 1.49 1.19 2klaA16 ILE 94 HG13 0.03 0.11 -0.02 -0.04 1.21 1.29 2klaA16 ILE 94 HG23 -0.09 0.01 -0.03 -0.04 0.93 0.78 2klaA16 ILE 94 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 2klaA16 GLU 95 H -0.05 0.27 -0.19 -0.55 8.60 8.08 2klaA16 GLU 95 HA -0.04 0.08 0.51 -0.75 4.29 4.08 2klaA16 GLU 95 HB2 -0.01 0.05 0.16 -0.04 2.09 2.25 2klaA16 GLU 95 HB3 0.00 -0.02 0.03 -0.04 1.99 1.96 2klaA16 GLU 95 HG2 -0.03 -0.01 0.00 -0.04 2.34 2.27 2klaA16 GLU 95 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 2klaA16 GLY 96 H -0.08 0.15 -0.50 -0.55 8.43 7.45 2klaA16 GLY 96 HA2 0.07 0.03 0.30 -0.51 4.01 3.90 2klaA16 GLY 96 HA3 0.05 0.11 0.58 -0.51 4.01 4.24 2klaA16 GLU 97 H 0.05 0.26 -0.14 -0.55 8.60 8.23 2klaA16 GLU 97 HA 0.07 0.09 0.30 -0.75 4.29 3.99 2klaA16 GLU 97 HB2 0.04 0.03 0.09 -0.04 2.09 2.20 2klaA16 GLU 97 HB3 0.05 -0.08 -0.07 -0.04 1.99 1.85 2klaA16 GLU 97 HG2 0.03 0.05 -0.00 -0.04 2.34 2.38 2klaA16 GLU 97 HG3 0.03 -0.03 -0.00 -0.04 2.34 2.30 2klaA16 LEU 98 H 0.16 0.07 -0.53 -0.55 8.37 7.52 2klaA16 LEU 98 HA 0.14 -0.01 0.50 -0.75 4.35 4.23 2klaA16 LEU 98 HB2 0.29 -0.01 -0.12 -0.04 1.64 1.76 2klaA16 LEU 98 HB3 0.30 0.19 -0.08 -0.04 1.64 2.01 2klaA16 LEU 98 HG 0.10 -0.12 -0.23 -0.04 1.64 1.35 2klaA16 LEU 98 HD13 0.01 0.04 -0.04 -0.04 0.93 0.90 2klaA16 LEU 98 HD23 0.06 0.01 -0.07 -0.04 0.89 0.86 2klaA16 SER 99 H 0.16 0.08 0.12 -0.55 8.46 8.28 2klaA16 SER 99 HA 0.07 0.09 0.49 -0.75 4.49 4.38 2klaA16 SER 99 HB2 0.15 -0.05 0.14 -0.04 3.95 4.15 2klaA16 SER 99 HB3 0.05 0.04 -0.07 -0.04 3.93 3.91 2klaA16 LYS 100 H -0.06 0.18 0.20 -0.55 8.42 8.18 2klaA16 LYS 100 HA -0.30 0.10 0.86 -0.75 4.32 4.22 2klaA16 LYS 100 HB2 -0.17 -0.04 0.14 -0.04 1.87 1.75 2klaA16 LYS 100 HB3 -0.27 0.08 0.02 -0.04 1.79 1.58 2klaA16 LYS 100 HG2 -1.64 -0.03 -0.12 -0.04 1.46 -0.37 2klaA16 LYS 100 HG3 -0.61 0.10 -0.02 -0.04 1.46 0.89 2klaA16 LYS 100 HD2 -0.27 0.02 -0.02 -0.04 1.69 1.38 2klaA16 LYS 100 HD3 -0.16 -0.01 0.02 -0.04 1.68 1.50 2klaA16 LYS 100 HE2 -0.24 -0.06 -0.01 -0.04 2.99 2.64 2klaA16 LYS 100 HE3 -0.08 0.00 -0.01 -0.04 2.99 2.86 2klaA16 ILE 101 H -0.01 0.61 0.28 -0.55 8.25 8.58 2klaA16 ILE 101 HA -0.07 -0.01 0.21 -0.75 4.18 3.55 2klaA16 ILE 101 HB 0.08 0.05 -0.07 -0.04 1.89 1.91 2klaA16 ILE 101 HG12 -0.18 0.01 -0.10 -0.04 1.49 1.18 2klaA16 ILE 101 HG13 0.05 0.00 -0.13 -0.04 1.21 1.09 2klaA16 ILE 101 HG23 -0.27 -0.02 -0.30 -0.04 0.93 0.30 2klaA16 ILE 101 HD13 0.12 -0.02 -0.38 -0.04 0.88 0.56 2klaA16 SER 102 H -0.12 0.05 0.16 -0.55 8.46 8.01 2klaA16 SER 102 HA -0.02 0.20 0.82 -0.75 4.49 4.74 2klaA16 SER 102 HB2 -0.07 -0.05 0.18 -0.04 3.95 3.96 2klaA16 SER 102 HB3 -0.05 -0.01 0.04 -0.04 3.93 3.86 2klaA16 ASN 103 H -0.18 0.19 0.20 -0.55 8.53 8.19 2klaA16 ASN 103 HA -0.31 0.21 0.78 -0.75 4.76 4.68 2klaA16 ASN 103 HB2 -0.11 -0.02 0.06 -0.04 2.88 2.77 2klaA16 ASN 103 HB3 -0.12 -0.04 0.02 -0.04 2.79 2.61 2klaA16 ASN 103 HD21 -0.06 -0.02 -0.02 -0.04 7.03 6.90 2klaA16 ASN 103 HD22 -0.04 0.02 -0.03 -0.04 7.74 7.64 2klaA16 PRO 104 HA -0.20 0.12 0.29 -0.51 4.44 4.14 2klaA16 PRO 104 HB2 -0.06 -0.02 0.10 -0.04 2.28 2.25 2klaA16 PRO 104 HB3 -0.15 0.12 -0.01 -0.04 2.02 1.94 2klaA16 PRO 104 HG2 -0.08 0.02 0.08 -0.04 2.03 2.01 2klaA16 PRO 104 HG3 -0.08 -0.04 0.05 -0.04 2.03 1.92 2klaA16 PRO 104 HD2 -0.18 0.12 0.18 -0.04 3.68 3.76 2klaA16 PRO 104 HD3 -0.47 0.21 0.07 -0.04 3.65 3.42