============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 17 1.000 -7.082 1.179 1.667 -99.200 -91.000 PHE 28 1.000 -2.639 4.287 2.377 -99.200 -91.000 PHE 36 1.000 -6.372 -4.072 -2.021 -99.200 -91.000 HIS 39 0.900 0.214 -13.013 5.430 -99.200 -91.000 PHE 47 1.000 2.724 9.411 -6.107 -99.200 -91.000 HIS 61 0.900 6.301 10.113 -1.243 -99.200 -91.000 HIS 64 0.900 -3.752 16.263 -2.001 -99.200 -91.000 HIS 70 0.900 1.694 3.450 -9.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2klcA14 PRO 23 HA 0.00 -0.07 0.14 -0.51 4.44 4.01 2klcA14 PRO 23 HB2 -0.00 0.17 -0.03 -0.04 2.28 2.37 2klcA14 PRO 23 HB3 -0.00 -0.04 0.06 -0.04 2.02 2.00 2klcA14 PRO 23 HG2 -0.01 0.01 -0.02 -0.04 2.03 1.97 2klcA14 PRO 23 HG3 -0.00 -0.02 0.02 -0.04 2.03 1.98 2klcA14 PRO 23 HD2 0.00 -0.01 -0.01 -0.04 3.68 3.61 2klcA14 PRO 23 HD3 -0.00 -0.02 0.02 -0.04 3.65 3.61 2klcA14 LYS 24 H 0.01 0.07 0.07 -0.55 8.42 8.01 2klcA14 LYS 24 HA 0.01 0.09 0.67 -0.75 4.32 4.34 2klcA14 LYS 24 HB2 0.01 -0.00 0.10 -0.04 1.87 1.93 2klcA14 LYS 24 HB3 0.02 -0.01 0.04 -0.04 1.79 1.80 2klcA14 LYS 24 HG2 0.02 0.20 0.04 -0.04 1.46 1.68 2klcA14 LYS 24 HG3 0.02 -0.03 0.08 -0.04 1.46 1.48 2klcA14 LYS 24 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2klcA14 LYS 24 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2klcA14 LYS 24 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.88 2klcA14 LYS 24 HE3 0.03 0.08 -0.07 -0.04 2.99 3.00 2klcA14 ILE 25 H 0.02 0.10 0.11 -0.55 8.25 7.93 2klcA14 ILE 25 HA 0.02 0.13 0.52 -0.75 4.18 4.09 2klcA14 ILE 25 HB 0.03 0.06 0.01 -0.04 1.89 1.94 2klcA14 ILE 25 HG12 0.05 -0.04 -0.35 -0.04 1.49 1.11 2klcA14 ILE 25 HG13 0.03 -0.01 -0.28 -0.04 1.21 0.90 2klcA14 ILE 25 HG23 0.04 0.00 -0.15 -0.04 0.93 0.77 2klcA14 ILE 25 HD13 0.04 0.01 -0.23 -0.04 0.88 0.67 2klcA14 MET 26 H 0.04 0.36 0.22 -0.55 8.47 8.55 2klcA14 MET 26 HA 0.05 0.10 0.57 -0.75 4.52 4.49 2klcA14 MET 26 HB2 0.03 0.08 0.31 -0.04 2.15 2.53 2klcA14 MET 26 HB3 0.06 -0.24 0.09 -0.04 2.03 1.90 2klcA14 MET 26 HG2 0.02 0.05 0.05 -0.04 2.63 2.72 2klcA14 MET 26 HG3 0.05 0.03 0.07 -0.04 2.56 2.67 2klcA14 MET 26 HE3 -0.02 0.03 -0.06 -0.04 2.10 2.01 2klcA14 LYS 27 H 0.05 0.19 0.25 -0.55 8.42 8.35 2klcA14 LYS 27 HA 0.08 0.41 0.78 -0.75 4.32 4.85 2klcA14 LYS 27 HB2 0.04 -0.10 0.27 -0.04 1.87 2.03 2klcA14 LYS 27 HB3 0.04 0.06 0.07 -0.04 1.79 1.91 2klcA14 LYS 27 HG2 0.04 0.06 0.12 -0.04 1.46 1.64 2klcA14 LYS 27 HG3 0.02 0.01 0.03 -0.04 1.46 1.49 2klcA14 LYS 27 HD2 0.05 -0.08 -0.35 -0.04 1.69 1.27 2klcA14 LYS 27 HD3 0.03 0.01 -0.07 -0.04 1.68 1.61 2klcA14 LYS 27 HE2 0.03 0.09 -0.15 -0.04 2.99 2.92 2klcA14 LYS 27 HE3 0.03 -0.03 -0.14 -0.04 2.99 2.80 2klcA14 VAL 28 H 0.18 0.51 0.22 -0.55 8.24 8.60 2klcA14 VAL 28 HA 0.09 0.11 0.54 -0.75 4.13 4.11 2klcA14 VAL 28 HB 0.32 -0.05 0.03 -0.04 2.12 2.38 2klcA14 VAL 28 HG13 0.00 0.03 -0.28 -0.04 0.97 0.68 2klcA14 VAL 28 HG23 -0.03 0.01 -0.21 -0.04 0.95 0.69 2klcA14 THR 29 H 0.10 0.43 0.18 -0.55 8.28 8.44 2klcA14 THR 29 HA 0.16 0.16 0.59 -0.75 4.39 4.55 2klcA14 THR 29 HB 0.07 0.03 -0.12 -0.04 4.32 4.25 2klcA14 THR 29 HG23 0.06 -0.00 -0.21 -0.04 1.22 1.02 2klcA14 VAL 30 H 0.25 0.60 0.29 -0.55 8.24 8.84 2klcA14 VAL 30 HA 0.17 0.03 0.91 -0.75 4.13 4.48 2klcA14 VAL 30 HB 0.55 0.03 0.11 -0.04 2.12 2.77 2klcA14 VAL 30 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.70 2klcA14 VAL 30 HG23 0.28 0.00 -0.23 -0.04 0.95 0.96 2klcA14 LYS 31 H 0.05 0.60 0.27 -0.55 8.42 8.79 2klcA14 LYS 31 HA 0.05 0.10 0.74 -0.75 4.32 4.47 2klcA14 LYS 31 HB2 -0.03 -0.07 0.02 -0.04 1.87 1.75 2klcA14 LYS 31 HB3 -0.11 0.03 0.21 -0.04 1.79 1.88 2klcA14 LYS 31 HG2 -0.01 0.06 -0.05 -0.04 1.46 1.42 2klcA14 LYS 31 HG3 -0.07 -0.05 -0.06 -0.04 1.46 1.24 2klcA14 LYS 31 HD2 -0.09 -0.09 -0.13 -0.04 1.69 1.34 2klcA14 LYS 31 HD3 -0.02 0.04 -0.56 -0.04 1.68 1.09 2klcA14 LYS 31 HE2 -0.03 -0.05 -0.10 -0.04 2.99 2.77 2klcA14 LYS 31 HE3 -0.00 -0.05 -0.19 -0.04 2.99 2.71 2klcA14 THR 32 H 0.04 0.62 0.39 -0.55 8.28 8.78 2klcA14 THR 32 HA -0.06 0.44 0.84 -0.75 4.39 4.85 2klcA14 THR 32 HB -0.12 -0.02 0.19 -0.04 4.32 4.32 2klcA14 THR 32 HG23 -0.58 0.01 -0.17 -0.04 1.22 0.44 2klcA14 PRO 33 HA 0.01 0.08 0.46 -0.51 4.44 4.48 2klcA14 PRO 33 HB2 0.01 0.06 0.06 -0.04 2.28 2.37 2klcA14 PRO 33 HB3 0.01 0.01 0.15 -0.04 2.02 2.14 2klcA14 PRO 33 HG2 -0.01 0.03 0.11 -0.04 2.03 2.13 2klcA14 PRO 33 HG3 -0.01 0.06 0.15 -0.04 2.03 2.19 2klcA14 PRO 33 HD2 -0.05 0.04 0.35 -0.04 3.68 3.98 2klcA14 PRO 33 HD3 -0.01 0.17 0.24 -0.04 3.65 4.01 2klcA14 LYS 34 H 0.02 -0.04 -0.43 -0.55 8.42 7.41 2klcA14 LYS 34 HA 0.04 0.15 0.72 -0.75 4.32 4.47 2klcA14 LYS 34 HB2 0.11 -0.07 0.11 -0.04 1.87 1.98 2klcA14 LYS 34 HB3 0.09 0.02 -0.01 -0.04 1.79 1.85 2klcA14 LYS 34 HG2 0.07 -0.02 0.01 -0.04 1.46 1.47 2klcA14 LYS 34 HG3 0.04 0.04 0.03 -0.04 1.46 1.53 2klcA14 LYS 34 HD2 0.02 -0.08 -0.19 -0.04 1.69 1.40 2klcA14 LYS 34 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 2klcA14 LYS 34 HE2 0.02 -0.12 -0.04 -0.04 2.99 2.80 2klcA14 LYS 34 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 2klcA14 GLU 35 H 0.12 0.08 0.10 -0.55 8.60 8.35 2klcA14 GLU 35 HA 0.06 0.16 0.65 -0.75 4.29 4.40 2klcA14 GLU 35 HB2 0.04 -0.02 0.10 -0.04 2.09 2.17 2klcA14 GLU 35 HB3 0.05 0.11 -0.24 -0.04 1.99 1.87 2klcA14 GLU 35 HG2 0.18 -0.10 -0.13 -0.04 2.34 2.25 2klcA14 GLU 35 HG3 0.20 -0.00 -0.32 -0.04 2.34 2.18 2klcA14 LYS 36 H 0.06 0.20 0.18 -0.55 8.42 8.30 2klcA14 LYS 36 HA 0.18 0.42 1.11 -0.75 4.32 5.28 2klcA14 LYS 36 HB2 0.07 -0.03 -0.09 -0.04 1.87 1.78 2klcA14 LYS 36 HB3 0.05 -0.01 -0.04 -0.04 1.79 1.75 2klcA14 LYS 36 HG2 0.03 -0.02 0.09 -0.04 1.46 1.51 2klcA14 LYS 36 HG3 0.02 -0.00 0.02 -0.04 1.46 1.46 2klcA14 LYS 36 HD2 0.01 0.00 -0.03 -0.04 1.69 1.64 2klcA14 LYS 36 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.56 2klcA14 LYS 36 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 2klcA14 LYS 36 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.89 2klcA14 GLU 37 H 0.26 0.50 0.29 -0.55 8.60 9.11 2klcA14 GLU 37 HA -0.12 0.15 0.85 -0.75 4.29 4.41 2klcA14 GLU 37 HB2 -0.12 -0.02 0.01 -0.04 2.09 1.93 2klcA14 GLU 37 HB3 -0.51 0.06 -0.03 -0.04 1.99 1.47 2klcA14 GLU 37 HG2 -0.28 -0.07 -0.39 -0.04 2.34 1.57 2klcA14 GLU 37 HG3 -0.96 0.02 -0.13 -0.04 2.34 1.23 2klcA14 GLU 38 H -0.24 0.19 0.14 -0.55 8.60 8.14 2klcA14 GLU 38 HA 0.01 0.16 0.57 -0.75 4.29 4.28 2klcA14 GLU 38 HB2 -0.03 -0.00 -0.08 -0.04 2.09 1.93 2klcA14 GLU 38 HB3 -0.09 0.00 0.05 -0.04 1.99 1.91 2klcA14 GLU 38 HG2 0.00 0.10 -0.32 -0.04 2.34 2.08 2klcA14 GLU 38 HG3 0.03 -0.03 -0.29 -0.04 2.34 2.02 2klcA14 PHE 39 H 0.22 0.53 0.18 -0.55 8.34 8.71 2klcA14 PHE 39 HA 0.04 0.19 0.80 -0.75 4.62 4.90 2klcA14 PHE 39 HB2 0.30 0.03 0.04 -0.04 3.15 3.48 2klcA14 PHE 39 HB3 0.14 -0.05 0.02 -0.04 3.06 3.12 2klcA14 PHE 39 HD2 0.05 0.11 -0.07 -0.04 7.28 7.33 2klcA14 PHE 39 HE2 0.06 0.08 -0.13 -0.04 7.38 7.35 2klcA14 PHE 39 HZ 0.21 -0.02 -0.07 -0.04 7.32 7.39 2klcA14 ALA 40 H 0.23 0.23 0.09 -0.55 8.40 8.40 2klcA14 ALA 40 HA 0.12 0.26 0.83 -0.75 4.34 4.80 2klcA14 ALA 40 HB3 0.06 0.01 -0.02 -0.04 1.41 1.42 2klcA14 VAL 41 H 0.10 0.60 0.23 -0.55 8.24 8.62 2klcA14 VAL 41 HA 0.09 0.25 0.91 -0.75 4.13 4.63 2klcA14 VAL 41 HB 0.06 -0.10 0.09 -0.04 2.12 2.12 2klcA14 VAL 41 HG13 0.31 0.01 -0.17 -0.04 0.97 1.08 2klcA14 VAL 41 HG23 -0.03 0.00 0.03 -0.04 0.95 0.91 2klcA14 PRO 42 HA 0.02 0.14 0.39 -0.51 4.44 4.48 2klcA14 PRO 42 HB2 0.01 0.10 0.21 -0.04 2.28 2.56 2klcA14 PRO 42 HB3 0.02 0.10 0.10 -0.04 2.02 2.20 2klcA14 PRO 42 HG2 0.02 -0.11 0.04 -0.04 2.03 1.93 2klcA14 PRO 42 HG3 0.02 0.14 0.08 -0.04 2.03 2.23 2klcA14 PRO 42 HD2 0.04 -0.05 0.21 -0.04 3.68 3.84 2klcA14 PRO 42 HD3 0.05 0.26 0.22 -0.04 3.65 4.14 2klcA14 GLU 43 H 0.00 0.35 -0.56 -0.55 8.60 7.85 2klcA14 GLU 43 HA -0.03 0.01 0.26 -0.75 4.29 3.77 2klcA14 GLU 43 HB2 -0.02 0.23 0.18 -0.04 2.09 2.44 2klcA14 GLU 43 HB3 -0.04 -0.02 0.17 -0.04 1.99 2.06 2klcA14 GLU 43 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 2klcA14 GLU 43 HG3 -0.01 -0.06 -0.13 -0.04 2.34 2.10 2klcA14 ASN 44 H -0.00 -0.14 -0.55 -0.55 8.53 7.29 2klcA14 ASN 44 HA -0.01 0.21 0.57 -0.75 4.76 4.77 2klcA14 ASN 44 HB2 -0.00 0.15 -0.10 -0.04 2.88 2.89 2klcA14 ASN 44 HB3 0.01 -0.05 -0.05 -0.04 2.79 2.66 2klcA14 ASN 44 HD21 0.00 0.00 -0.01 -0.04 7.03 6.98 2klcA14 ASN 44 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.66 2klcA14 SER 45 H 0.01 -0.14 -0.03 -0.55 8.46 7.76 2klcA14 SER 45 HA 0.03 0.07 0.58 -0.75 4.49 4.42 2klcA14 SER 45 HB2 0.05 -0.06 0.08 -0.04 3.95 3.97 2klcA14 SER 45 HB3 0.11 0.07 -0.01 -0.04 3.93 4.05 2klcA14 SER 46 H 0.02 0.16 0.24 -0.55 8.46 8.33 2klcA14 SER 46 HA -0.01 0.07 0.71 -0.75 4.49 4.51 2klcA14 SER 46 HB2 0.02 -0.14 0.15 -0.04 3.95 3.94 2klcA14 SER 46 HB3 0.01 0.26 0.24 -0.04 3.93 4.40 2klcA14 VAL 47 H 0.00 0.63 0.29 -0.55 8.24 8.61 2klcA14 VAL 47 HA 0.08 0.01 0.43 -0.75 4.13 3.91 2klcA14 VAL 47 HB 0.01 0.32 0.03 -0.04 2.12 2.44 2klcA14 VAL 47 HG13 0.02 -0.01 -0.27 -0.04 0.97 0.68 2klcA14 VAL 47 HG23 -0.05 -0.06 -0.24 -0.04 0.95 0.55 2klcA14 GLN 48 H 0.03 0.29 -0.06 -0.55 8.47 8.17 2klcA14 GLN 48 HA 0.02 0.09 0.35 -0.75 4.36 4.06 2klcA14 GLN 48 HB2 0.02 0.05 0.23 -0.04 2.15 2.41 2klcA14 GLN 48 HB3 0.02 -0.02 0.08 -0.04 2.02 2.05 2klcA14 GLN 48 HG2 0.01 0.02 -0.13 -0.04 2.40 2.26 2klcA14 GLN 48 HG3 0.01 -0.01 0.07 -0.04 2.39 2.42 2klcA14 GLN 48 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.91 2klcA14 GLN 48 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2klcA14 GLN 49 H 0.05 0.15 -0.45 -0.55 8.47 7.66 2klcA14 GLN 49 HA 0.02 0.15 0.57 -0.75 4.36 4.35 2klcA14 GLN 49 HB2 0.05 0.01 0.10 -0.04 2.15 2.27 2klcA14 GLN 49 HB3 0.04 0.03 0.08 -0.04 2.02 2.12 2klcA14 GLN 49 HG2 0.02 0.07 -0.02 -0.04 2.40 2.43 2klcA14 GLN 49 HG3 0.02 -0.08 -0.02 -0.04 2.39 2.27 2klcA14 GLN 49 HE21 0.02 0.02 0.01 -0.04 6.97 6.97 2klcA14 GLN 49 HE22 0.01 0.05 0.02 -0.04 7.69 7.74 2klcA14 PHE 50 H 0.13 0.29 -0.22 -0.55 8.34 7.99 2klcA14 PHE 50 HA -0.10 0.05 0.25 -0.75 4.62 4.06 2klcA14 PHE 50 HB2 -0.07 0.10 -0.08 -0.04 3.15 3.05 2klcA14 PHE 50 HB3 -0.09 0.04 0.11 -0.04 3.06 3.07 2klcA14 PHE 50 HD2 -0.12 -0.01 -0.09 -0.04 7.28 7.02 2klcA14 PHE 50 HE2 -0.07 0.00 -0.13 -0.04 7.38 7.14 2klcA14 PHE 50 HZ -0.01 0.11 -0.17 -0.04 7.32 7.21 2klcA14 LYS 51 H 0.01 0.50 -0.04 -0.55 8.42 8.33 2klcA14 LYS 51 HA -0.29 0.06 0.51 -0.75 4.32 3.85 2klcA14 LYS 51 HB2 -0.08 0.00 0.06 -0.04 1.87 1.81 2klcA14 LYS 51 HB3 -0.04 0.01 0.05 -0.04 1.79 1.78 2klcA14 LYS 51 HG2 -0.03 -0.10 -0.16 -0.04 1.46 1.13 2klcA14 LYS 51 HG3 -0.02 0.23 0.05 -0.04 1.46 1.68 2klcA14 LYS 51 HD2 0.01 0.22 0.05 -0.04 1.69 1.94 2klcA14 LYS 51 HD3 -0.01 -0.05 -0.08 -0.04 1.68 1.50 2klcA14 LYS 51 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 2klcA14 LYS 51 HE3 0.01 -0.04 0.10 -0.04 2.99 3.02 2klcA14 GLU 52 H -0.05 0.15 -0.62 -0.55 8.60 7.53 2klcA14 GLU 52 HA -0.02 0.06 0.64 -0.75 4.29 4.21 2klcA14 GLU 52 HB2 -0.01 0.21 0.12 -0.04 2.09 2.36 2klcA14 GLU 52 HB3 -0.00 -0.02 0.09 -0.04 1.99 2.01 2klcA14 GLU 52 HG2 -0.00 -0.07 0.04 -0.04 2.34 2.27 2klcA14 GLU 52 HG3 -0.00 0.19 0.12 -0.04 2.34 2.61 2klcA14 GLU 53 H -0.13 0.33 -0.16 -0.55 8.60 8.10 2klcA14 GLU 53 HA -0.01 0.10 0.65 -0.75 4.29 4.28 2klcA14 GLU 53 HB2 -0.37 0.14 0.11 -0.04 2.09 1.92 2klcA14 GLU 53 HB3 0.01 -0.03 0.07 -0.04 1.99 2.00 2klcA14 GLU 53 HG2 -0.02 0.22 0.08 -0.04 2.34 2.58 2klcA14 GLU 53 HG3 0.05 -0.06 0.02 -0.04 2.34 2.31 2klcA14 ILE 54 H -0.35 0.29 -0.21 -0.55 8.25 7.43 2klcA14 ILE 54 HA 0.08 0.07 0.44 -0.75 4.18 4.01 2klcA14 ILE 54 HB -0.23 0.10 0.12 -0.04 1.89 1.84 2klcA14 ILE 54 HG12 -1.07 -0.00 -0.07 -0.04 1.49 0.30 2klcA14 ILE 54 HG13 -1.19 0.25 -0.02 -0.04 1.21 0.22 2klcA14 ILE 54 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 2klcA14 ILE 54 HD13 -0.43 -0.02 -0.15 -0.04 0.88 0.23 2klcA14 SER 55 H -0.03 0.22 -0.46 -0.55 8.46 7.65 2klcA14 SER 55 HA 0.04 0.14 0.21 -0.75 4.49 4.13 2klcA14 SER 55 HB2 0.03 0.01 0.06 -0.04 3.95 4.01 2klcA14 SER 55 HB3 0.01 0.02 0.16 -0.04 3.93 4.08 2klcA14 LYS 56 H 0.04 0.23 -0.24 -0.55 8.42 7.90 2klcA14 LYS 56 HA 0.02 0.07 0.36 -0.75 4.32 4.02 2klcA14 LYS 56 HB2 0.02 0.01 0.05 -0.04 1.87 1.90 2klcA14 LYS 56 HB3 0.02 -0.02 0.06 -0.04 1.79 1.82 2klcA14 LYS 56 HG2 0.05 0.03 -0.02 -0.04 1.46 1.48 2klcA14 LYS 56 HG3 0.05 0.04 -0.13 -0.04 1.46 1.37 2klcA14 LYS 56 HD2 0.03 -0.03 0.01 -0.04 1.69 1.65 2klcA14 LYS 56 HD3 0.03 -0.00 0.05 -0.04 1.68 1.71 2klcA14 LYS 56 HE2 0.05 -0.02 0.16 -0.04 2.99 3.14 2klcA14 LYS 56 HE3 0.06 -0.00 0.04 -0.04 2.99 3.05 2klcA14 ARG 57 H 0.11 0.16 -0.60 -0.55 8.46 7.57 2klcA14 ARG 57 HA -0.05 0.08 0.46 -0.75 4.34 4.08 2klcA14 ARG 57 HB2 0.23 0.09 0.09 -0.04 1.90 2.27 2klcA14 ARG 57 HB3 0.29 0.04 0.16 -0.04 1.80 2.24 2klcA14 ARG 57 HG2 -0.38 -0.05 -0.08 -0.04 1.67 1.11 2klcA14 ARG 57 HG3 -0.50 0.01 -0.18 -0.04 1.67 0.95 2klcA14 ARG 57 HD2 -0.17 0.02 0.03 -0.04 3.22 3.06 2klcA14 ARG 57 HD3 -0.27 0.01 -0.02 -0.04 3.22 2.90 2klcA14 PHE 58 H 0.27 0.58 0.06 -0.55 8.34 8.70 2klcA14 PHE 58 HA -0.00 0.12 0.50 -0.75 4.62 4.49 2klcA14 PHE 58 HB2 0.01 0.04 -0.00 -0.04 3.15 3.15 2klcA14 PHE 58 HB3 -0.00 -0.04 0.05 -0.04 3.06 3.03 2klcA14 PHE 58 HD2 0.07 0.05 -0.00 -0.04 7.28 7.35 2klcA14 PHE 58 HE2 0.18 -0.02 -0.09 -0.04 7.38 7.40 2klcA14 PHE 58 HZ 0.07 0.01 -0.05 -0.04 7.32 7.31 2klcA14 LYS 59 H 0.06 0.13 -0.62 -0.55 8.42 7.43 2klcA14 LYS 59 HA -0.00 0.06 0.21 -0.75 4.32 3.83 2klcA14 LYS 59 HB2 -0.00 0.11 -0.04 -0.04 1.87 1.90 2klcA14 LYS 59 HB3 -0.02 -0.08 0.12 -0.04 1.79 1.76 2klcA14 LYS 59 HG2 -0.02 0.08 -0.35 -0.04 1.46 1.13 2klcA14 LYS 59 HG3 -0.02 -0.06 -0.09 -0.04 1.46 1.25 2klcA14 LYS 59 HD2 -0.01 -0.10 -0.01 -0.04 1.69 1.53 2klcA14 LYS 59 HD3 -0.01 0.13 -0.04 -0.04 1.68 1.72 2klcA14 LYS 59 HE2 -0.04 0.10 0.03 -0.04 2.99 3.04 2klcA14 LYS 59 HE3 -0.02 -0.09 -0.00 -0.04 2.99 2.83 2klcA14 SER 60 H 0.04 0.19 -0.25 -0.55 8.46 7.90 2klcA14 SER 60 HA -0.17 0.12 0.67 -0.75 4.49 4.35 2klcA14 SER 60 HB2 0.01 -0.04 -0.16 -0.04 3.95 3.72 2klcA14 SER 60 HB3 -0.03 -0.05 -0.11 -0.04 3.93 3.69 2klcA14 HIS 61 H -0.25 0.14 0.12 -0.55 8.41 7.87 2klcA14 HIS 61 HA 0.01 0.13 0.50 -0.75 4.63 4.51 2klcA14 HIS 61 HB2 0.00 -0.03 0.10 -0.04 3.26 3.29 2klcA14 HIS 61 HB3 0.00 -0.04 0.09 -0.04 3.20 3.21 2klcA14 HIS 61 HD2 0.01 0.01 -0.04 -0.04 6.97 6.91 2klcA14 HIS 61 HE1 0.01 0.03 0.02 -0.04 7.75 7.77 2klcA14 THR 62 H 0.09 0.18 0.17 -0.55 8.28 8.17 2klcA14 THR 62 HA 0.01 0.14 0.25 -0.75 4.39 4.03 2klcA14 THR 62 HB 0.01 0.05 0.00 -0.04 4.32 4.34 2klcA14 THR 62 HG23 0.01 0.05 -0.04 -0.04 1.22 1.20 2klcA14 ASP 63 H 0.05 0.01 -0.32 -0.55 8.40 7.60 2klcA14 ASP 63 HA 0.01 0.16 0.51 -0.75 4.63 4.56 2klcA14 ASP 63 HB2 0.01 0.05 0.04 -0.04 2.71 2.77 2klcA14 ASP 63 HB3 0.01 -0.03 0.04 -0.04 2.70 2.68 2klcA14 GLN 64 H 0.05 0.19 -0.29 -0.55 8.47 7.88 2klcA14 GLN 64 HA 0.01 0.12 0.63 -0.75 4.36 4.38 2klcA14 GLN 64 HB2 0.01 0.21 0.01 -0.04 2.15 2.34 2klcA14 GLN 64 HB3 0.00 -0.20 -0.05 -0.04 2.02 1.72 2klcA14 GLN 64 HG2 0.05 0.19 0.02 -0.04 2.40 2.62 2klcA14 GLN 64 HG3 0.11 -0.13 0.01 -0.04 2.39 2.34 2klcA14 GLN 64 HE21 -0.01 -0.05 -0.25 -0.04 6.97 6.62 2klcA14 GLN 64 HE22 -0.05 0.06 -0.05 -0.04 7.69 7.61 2klcA14 LEU 65 H -0.00 0.13 -0.41 -0.55 8.37 7.54 2klcA14 LEU 65 HA -0.06 0.05 0.30 -0.75 4.35 3.89 2klcA14 LEU 65 HB2 -0.03 0.09 0.14 -0.04 1.64 1.80 2klcA14 LEU 65 HB3 -0.08 -0.06 -0.07 -0.04 1.64 1.39 2klcA14 LEU 65 HG -0.02 0.17 -0.23 -0.04 1.64 1.52 2klcA14 LEU 65 HD13 -0.03 -0.02 -0.21 -0.04 0.93 0.63 2klcA14 LEU 65 HD23 -0.11 -0.02 -0.23 -0.04 0.89 0.49 2klcA14 VAL 66 H -0.03 0.58 0.27 -0.55 8.24 8.51 2klcA14 VAL 66 HA -0.01 0.13 0.86 -0.75 4.13 4.35 2klcA14 VAL 66 HB -0.00 -0.03 -0.01 -0.04 2.12 2.03 2klcA14 VAL 66 HG13 -0.00 0.02 -0.15 -0.04 0.97 0.79 2klcA14 VAL 66 HG23 -0.01 0.04 0.11 -0.04 0.95 1.05 2klcA14 LEU 67 H 0.00 0.21 0.10 -0.55 8.37 8.14 2klcA14 LEU 67 HA 0.03 0.27 0.93 -0.75 4.35 4.82 2klcA14 LEU 67 HB2 0.02 -0.01 0.17 -0.04 1.64 1.78 2klcA14 LEU 67 HB3 0.04 0.02 0.04 -0.04 1.64 1.70 2klcA14 LEU 67 HG 0.01 -0.01 -0.11 -0.04 1.64 1.49 2klcA14 LEU 67 HD13 0.18 -0.02 -0.06 -0.04 0.93 0.99 2klcA14 LEU 67 HD23 0.06 0.01 -0.09 -0.04 0.89 0.83 2klcA14 ILE 68 H 0.08 0.68 0.30 -0.55 8.25 8.76 2klcA14 ILE 68 HA 0.01 0.21 0.90 -0.75 4.18 4.55 2klcA14 ILE 68 HB -0.00 -0.03 0.00 -0.04 1.89 1.82 2klcA14 ILE 68 HG12 -0.02 0.00 -0.16 -0.04 1.49 1.26 2klcA14 ILE 68 HG13 -0.01 0.01 -0.23 -0.04 1.21 0.94 2klcA14 ILE 68 HG23 -0.11 -0.01 -0.19 -0.04 0.93 0.57 2klcA14 ILE 68 HD13 0.01 -0.01 -0.30 -0.04 0.88 0.55 2klcA14 PHE 69 H 0.03 0.77 0.30 -0.55 8.34 8.89 2klcA14 PHE 69 HA -0.05 0.02 0.43 -0.75 4.62 4.27 2klcA14 PHE 69 HB2 -0.05 0.07 0.05 -0.04 3.15 3.18 2klcA14 PHE 69 HB3 -0.18 -0.00 0.01 -0.04 3.06 2.84 2klcA14 PHE 69 HD2 0.11 -0.03 0.03 -0.04 7.28 7.35 2klcA14 PHE 69 HE2 0.07 0.14 0.07 -0.04 7.38 7.62 2klcA14 PHE 69 HZ 0.04 0.03 -0.01 -0.04 7.32 7.34 2klcA14 ALA 70 H -0.76 0.20 0.14 -0.55 8.40 7.43 2klcA14 ALA 70 HA -0.31 0.07 0.32 -0.75 4.34 3.66 2klcA14 ALA 70 HB3 0.04 0.07 0.06 -0.04 1.41 1.54 2klcA14 GLY 71 H -0.20 -0.03 -0.42 -0.55 8.43 7.23 2klcA14 GLY 71 HA2 -0.12 -0.01 0.21 -0.51 4.01 3.58 2klcA14 GLY 71 HA3 -0.08 0.14 0.58 -0.51 4.01 4.14 2klcA14 LYS 72 H -0.04 0.29 -0.17 -0.55 8.42 7.95 2klcA14 LYS 72 HA -0.01 0.13 0.62 -0.75 4.32 4.31 2klcA14 LYS 72 HB2 0.03 -0.01 0.03 -0.04 1.87 1.88 2klcA14 LYS 72 HB3 0.02 0.08 -0.08 -0.04 1.79 1.76 2klcA14 LYS 72 HG2 0.09 -0.01 -0.09 -0.04 1.46 1.41 2klcA14 LYS 72 HG3 0.06 0.10 -0.06 -0.04 1.46 1.52 2klcA14 LYS 72 HD2 0.21 -0.03 -0.13 -0.04 1.69 1.70 2klcA14 LYS 72 HD3 0.03 -0.10 -0.50 -0.04 1.68 1.07 2klcA14 LYS 72 HE2 0.10 -0.13 -0.19 -0.04 2.99 2.74 2klcA14 LYS 72 HE3 0.06 0.11 -0.16 -0.04 2.99 2.96 2klcA14 ILE 73 H 0.00 0.15 0.12 -0.55 8.25 7.97 2klcA14 ILE 73 HA -0.01 0.20 0.87 -0.75 4.18 4.49 2klcA14 ILE 73 HB -0.00 0.11 0.01 -0.04 1.89 1.97 2klcA14 ILE 73 HG12 0.01 -0.05 -0.06 -0.04 1.49 1.35 2klcA14 ILE 73 HG13 0.00 0.02 -0.03 -0.04 1.21 1.17 2klcA14 ILE 73 HG23 -0.01 0.00 -0.07 -0.04 0.93 0.81 2klcA14 ILE 73 HD13 0.00 -0.01 0.08 -0.04 0.88 0.91 2klcA14 LEU 74 H -0.02 0.63 0.25 -0.55 8.37 8.69 2klcA14 LEU 74 HA -0.03 0.01 0.53 -0.75 4.35 4.10 2klcA14 LEU 74 HB2 -0.04 -0.02 0.10 -0.04 1.64 1.64 2klcA14 LEU 74 HB3 -0.10 -0.06 -0.05 -0.04 1.64 1.40 2klcA14 LEU 74 HG -0.06 0.05 -0.27 -0.04 1.64 1.32 2klcA14 LEU 74 HD13 -0.15 -0.02 -0.13 -0.04 0.93 0.59 2klcA14 LEU 74 HD23 -0.49 0.00 -0.15 -0.04 0.89 0.22 2klcA14 LYS 75 H 0.02 0.11 0.17 -0.55 8.42 8.16 2klcA14 LYS 75 HA 0.01 0.25 0.67 -0.75 4.32 4.50 2klcA14 LYS 75 HB2 0.03 -0.03 0.08 -0.04 1.87 1.91 2klcA14 LYS 75 HB3 0.02 -0.11 0.18 -0.04 1.79 1.83 2klcA14 LYS 75 HG2 0.02 0.17 -0.02 -0.04 1.46 1.59 2klcA14 LYS 75 HG3 0.02 0.02 0.03 -0.04 1.46 1.48 2klcA14 LYS 75 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 2klcA14 LYS 75 HD3 0.01 0.07 -0.18 -0.04 1.68 1.54 2klcA14 LYS 75 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2klcA14 LYS 75 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 2klcA14 ASP 76 H 0.01 0.23 0.16 -0.55 8.40 8.25 2klcA14 ASP 76 HA 0.02 -0.01 0.47 -0.75 4.63 4.35 2klcA14 ASP 76 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 2klcA14 ASP 76 HB3 0.01 0.07 0.15 -0.04 2.70 2.89 2klcA14 GLN 77 H 0.02 0.04 -0.19 -0.55 8.47 7.80 2klcA14 GLN 77 HA 0.01 0.11 0.38 -0.75 4.36 4.11 2klcA14 GLN 77 HB2 0.02 0.06 0.10 -0.04 2.15 2.28 2klcA14 GLN 77 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 2klcA14 GLN 77 HG2 0.02 -0.13 -0.01 -0.04 2.40 2.25 2klcA14 GLN 77 HG3 0.03 0.05 -0.26 -0.04 2.39 2.17 2klcA14 GLN 77 HE21 0.04 -0.02 -0.05 -0.04 6.97 6.90 2klcA14 GLN 77 HE22 0.02 0.04 -0.01 -0.04 7.69 7.69 2klcA14 ASP 78 H 0.03 0.20 -0.72 -0.55 8.40 7.37 2klcA14 ASP 78 HA 0.07 0.17 0.71 -0.75 4.63 4.82 2klcA14 ASP 78 HB2 0.05 0.14 0.02 -0.04 2.71 2.88 2klcA14 ASP 78 HB3 0.21 0.06 -0.03 -0.04 2.70 2.90 2klcA14 THR 79 H 0.06 0.27 0.18 -0.55 8.28 8.24 2klcA14 THR 79 HA -0.02 -0.08 0.72 -0.75 4.39 4.27 2klcA14 THR 79 HB -0.03 0.02 0.05 -0.04 4.32 4.32 2klcA14 THR 79 HG23 -0.01 0.04 -0.06 -0.04 1.22 1.14 2klcA14 LEU 80 H -0.13 0.21 0.04 -0.55 8.37 7.94 2klcA14 LEU 80 HA -0.16 0.11 0.46 -0.75 4.35 4.01 2klcA14 LEU 80 HB2 -0.36 0.07 -0.03 -0.04 1.64 1.28 2klcA14 LEU 80 HB3 -0.40 0.01 0.02 -0.04 1.64 1.23 2klcA14 LEU 80 HG -0.28 -0.06 0.02 -0.04 1.64 1.28 2klcA14 LEU 80 HD13 -0.79 0.02 -0.12 -0.04 0.93 0.00 2klcA14 LEU 80 HD23 -0.48 -0.03 -0.09 -0.04 0.89 0.25 2klcA14 SER 81 H -0.10 0.08 -0.16 -0.55 8.46 7.74 2klcA14 SER 81 HA -0.04 0.29 0.26 -0.75 4.49 4.25 2klcA14 SER 81 HB2 -0.06 -0.05 0.09 -0.04 3.95 3.89 2klcA14 SER 81 HB3 -0.05 0.01 0.04 -0.04 3.93 3.90 2klcA14 GLN 82 H -0.02 0.04 -0.35 -0.55 8.47 7.60 2klcA14 GLN 82 HA -0.05 0.11 0.43 -0.75 4.36 4.09 2klcA14 GLN 82 HB2 -0.04 -0.03 0.10 -0.04 2.15 2.14 2klcA14 GLN 82 HB3 -0.05 0.08 0.12 -0.04 2.02 2.13 2klcA14 GLN 82 HG2 -0.10 -0.02 0.02 -0.04 2.40 2.26 2klcA14 GLN 82 HG3 -0.22 0.04 -0.12 -0.04 2.39 2.04 2klcA14 GLN 82 HE21 -0.10 0.00 0.01 -0.04 6.97 6.85 2klcA14 GLN 82 HE22 -0.05 0.01 0.03 -0.04 7.69 7.64 2klcA14 HIS 83 H 0.05 0.24 -0.38 -0.55 8.41 7.77 2klcA14 HIS 83 HA 0.02 0.11 0.50 -0.75 4.63 4.51 2klcA14 HIS 83 HB2 -0.32 0.10 0.13 -0.04 3.26 3.13 2klcA14 HIS 83 HB3 -0.24 -0.03 0.10 -0.04 3.20 2.99 2klcA14 HIS 83 HD2 0.22 0.03 -0.07 -0.04 6.97 7.11 2klcA14 HIS 83 HE1 0.00 -0.12 -0.04 -0.04 7.75 7.55 2klcA14 GLY 84 H -0.00 0.29 -0.67 -0.55 8.43 7.49 2klcA14 GLY 84 HA2 0.12 0.06 0.22 -0.51 4.01 3.90 2klcA14 GLY 84 HA3 0.09 0.09 0.56 -0.51 4.01 4.24 2klcA14 ILE 85 H -0.13 0.27 -0.21 -0.55 8.25 7.63 2klcA14 ILE 85 HA -0.18 0.09 0.40 -0.75 4.18 3.73 2klcA14 ILE 85 HB -0.27 -0.13 -0.13 -0.04 1.89 1.32 2klcA14 ILE 85 HG12 -0.92 0.09 -0.14 -0.04 1.49 0.48 2klcA14 ILE 85 HG13 -0.77 0.03 -0.18 -0.04 1.21 0.24 2klcA14 ILE 85 HG23 -0.17 -0.01 -0.35 -0.04 0.93 0.35 2klcA14 ILE 85 HD13 -0.68 -0.05 -0.02 -0.04 0.88 0.09 2klcA14 HIS 86 H -0.27 0.35 0.10 -0.55 8.41 8.05 2klcA14 HIS 86 HA -0.05 -0.05 0.43 -0.75 4.63 4.21 2klcA14 HIS 86 HB2 -0.02 -0.04 0.01 -0.04 3.26 3.17 2klcA14 HIS 86 HB3 -0.05 0.07 -0.20 -0.04 3.20 2.98 2klcA14 HIS 86 HD2 -0.00 -0.01 -0.09 -0.04 6.97 6.82 2klcA14 HIS 86 HE1 0.00 -0.00 0.02 -0.04 7.75 7.72 2klcA14 ASP 87 H 0.05 0.04 -0.16 -0.55 8.40 7.78 2klcA14 ASP 87 HA 0.04 0.00 0.40 -0.75 4.63 4.31 2klcA14 ASP 87 HB2 0.08 -0.07 0.05 -0.04 2.71 2.72 2klcA14 ASP 87 HB3 0.10 0.11 -0.14 -0.04 2.70 2.73 2klcA14 GLY 88 H 0.02 0.62 0.28 -0.55 8.43 8.80 2klcA14 GLY 88 HA2 0.01 -0.01 0.41 -0.51 4.01 3.91 2klcA14 GLY 88 HA3 -0.00 0.15 0.67 -0.51 4.01 4.31 2klcA14 LEU 89 H -0.06 0.20 -0.66 -0.55 8.37 7.31 2klcA14 LEU 89 HA 0.00 0.10 0.59 -0.75 4.35 4.29 2klcA14 LEU 89 HB2 -0.14 0.17 0.07 -0.04 1.64 1.70 2klcA14 LEU 89 HB3 -0.09 -0.18 -0.10 -0.04 1.64 1.23 2klcA14 LEU 89 HG 0.09 0.09 0.03 -0.04 1.64 1.82 2klcA14 LEU 89 HD13 0.05 0.00 0.06 -0.04 0.93 1.00 2klcA14 LEU 89 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.79 2klcA14 THR 90 H 0.06 0.14 0.16 -0.55 8.28 8.10 2klcA14 THR 90 HA 0.08 0.37 0.76 -0.75 4.39 4.84 2klcA14 THR 90 HB 0.02 -0.03 0.00 -0.04 4.32 4.28 2klcA14 THR 90 HG23 0.02 0.03 -0.16 -0.04 1.22 1.07 2klcA14 VAL 91 H 0.11 0.45 0.33 -0.55 8.24 8.59 2klcA14 VAL 91 HA 0.28 0.14 0.85 -0.75 4.13 4.65 2klcA14 VAL 91 HB 0.16 -0.05 -0.02 -0.04 2.12 2.17 2klcA14 VAL 91 HG13 0.11 0.05 0.05 -0.04 0.97 1.14 2klcA14 VAL 91 HG23 0.04 0.04 -0.11 -0.04 0.95 0.87 2klcA14 HIS 92 H 0.38 0.35 0.29 -0.55 8.41 8.88 2klcA14 HIS 92 HA 0.05 0.17 0.94 -0.75 4.63 5.03 2klcA14 HIS 92 HB2 0.04 0.11 0.18 -0.04 3.26 3.56 2klcA14 HIS 92 HB3 0.01 0.02 0.02 -0.04 3.20 3.22 2klcA14 HIS 92 HD2 0.08 -0.01 0.01 -0.04 6.97 7.01 2klcA14 HIS 92 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.66 2klcA14 LEU 93 H 0.03 0.66 0.32 -0.55 8.37 8.83 2klcA14 LEU 93 HA 0.00 0.18 0.82 -0.75 4.35 4.59 2klcA14 LEU 93 HB2 -0.04 -0.07 -0.15 -0.04 1.64 1.34 2klcA14 LEU 93 HB3 -0.13 0.13 -0.04 -0.04 1.64 1.56 2klcA14 LEU 93 HG -0.18 -0.04 -0.46 -0.04 1.64 0.93 2klcA14 LEU 93 HD13 -0.08 0.03 -0.26 -0.04 0.93 0.57 2klcA14 LEU 93 HD23 -0.41 -0.01 -0.19 -0.04 0.89 0.24 2klcA14 VAL 94 H -0.02 0.61 0.20 -0.55 8.24 8.48 2klcA14 VAL 94 HA -0.03 0.12 0.95 -0.75 4.13 4.40 2klcA14 VAL 94 HB -0.01 0.01 0.15 -0.04 2.12 2.23 2klcA14 VAL 94 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 2klcA14 VAL 94 HG23 0.02 -0.01 -0.12 -0.04 0.95 0.80 2klcA14 ILE 95 H -0.07 0.16 0.09 -0.55 8.25 7.89 2klcA14 ILE 95 HA -0.05 0.22 0.61 -0.75 4.18 4.20 2klcA14 ILE 95 HB -0.05 0.03 0.03 -0.04 1.89 1.86 2klcA14 ILE 95 HG12 -0.20 -0.00 -0.21 -0.04 1.49 1.04 2klcA14 ILE 95 HG13 -0.20 -0.02 -0.08 -0.04 1.21 0.87 2klcA14 ILE 95 HG23 -0.03 -0.00 -0.26 -0.04 0.93 0.59 2klcA14 ILE 95 HD13 -0.27 0.01 -0.09 -0.04 0.88 0.49 2klcA14 LYS 96 H -0.01 0.32 0.10 -0.55 8.42 8.28 2klcA14 LYS 96 HA -0.00 0.15 0.63 -0.75 4.32 4.35 2klcA14 LYS 96 HB2 -0.00 0.14 0.16 -0.04 1.87 2.13 2klcA14 LYS 96 HB3 0.01 -0.08 0.26 -0.04 1.79 1.94 2klcA14 LYS 96 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 2klcA14 LYS 96 HG3 0.01 -0.03 0.03 -0.04 1.46 1.42 2klcA14 LYS 96 HD2 -0.00 0.05 -0.01 -0.04 1.69 1.69 2klcA14 LYS 96 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 2klcA14 LYS 96 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 2klcA14 LYS 96 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2klcA14 THR 97 H -0.01 0.57 -0.34 -0.55 8.28 7.96 2klcA14 THR 97 HA 0.01 0.08 0.42 -0.75 4.39 4.14 2klcA14 THR 97 HB -0.00 -0.01 -0.20 -0.04 4.32 4.07 2klcA14 THR 97 HG23 -0.00 -0.00 -0.39 -0.04 1.22 0.78 2klcA14 GLN 98 H 0.01 0.12 0.10 -0.55 8.47 8.16 2klcA14 GLN 98 HA 0.01 0.12 0.60 -0.75 4.36 4.33 2klcA14 GLN 98 HB2 0.01 0.03 0.06 -0.04 2.15 2.20 2klcA14 GLN 98 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 2klcA14 GLN 98 HG2 0.01 -0.03 0.19 -0.04 2.40 2.52 2klcA14 GLN 98 HG3 0.01 0.05 0.07 -0.04 2.39 2.48 2klcA14 GLN 98 HE21 0.01 0.03 0.06 -0.04 6.97 7.02 2klcA14 GLN 98 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 2klcA14 ASN 99 H 0.01 0.20 0.09 -0.55 8.53 8.28 2klcA14 ASN 99 HA 0.02 0.11 0.40 -0.75 4.76 4.53 2klcA14 ASN 99 HB2 0.01 -0.05 -0.15 -0.04 2.88 2.64 2klcA14 ASN 99 HB3 0.01 -0.01 -0.11 -0.04 2.79 2.65 2klcA14 ASN 99 HD21 0.01 -0.05 -0.12 -0.04 7.03 6.83 2klcA14 ASN 99 HD22 0.01 0.02 -0.06 -0.04 7.74 7.67 2klcA14 ARG 100 H 0.02 0.18 -0.03 -0.55 8.46 8.08 2klcA14 ARG 100 HA -0.00 0.20 0.79 -0.75 4.34 4.57 2klcA14 ARG 100 HB2 0.04 -0.00 0.15 -0.04 1.90 2.04 2klcA14 ARG 100 HB3 0.00 0.05 0.07 -0.04 1.80 1.88 2klcA14 ARG 100 HG2 0.01 -0.17 -0.36 -0.04 1.67 1.11 2klcA14 ARG 100 HG3 0.02 0.18 -0.17 -0.04 1.67 1.66 2klcA14 ARG 100 HD2 -0.07 -0.17 -0.08 -0.04 3.22 2.86 2klcA14 ARG 100 HD3 -0.07 0.23 0.00 -0.04 3.22 3.34 2klcA14 PRO 101 HA 0.00 0.14 0.37 -0.51 4.44 4.44 2klcA14 PRO 101 HB2 0.00 0.03 0.04 -0.04 2.28 2.31 2klcA14 PRO 101 HB3 0.00 0.02 -0.00 -0.04 2.02 1.99 2klcA14 PRO 101 HG2 0.00 0.04 0.02 -0.04 2.03 2.05 2klcA14 PRO 101 HG3 0.00 0.02 -0.02 -0.04 2.03 2.00 2klcA14 PRO 101 HD2 -0.00 0.14 0.06 -0.04 3.68 3.84 2klcA14 PRO 101 HD3 0.00 0.06 -0.35 -0.04 3.65 3.33