============================================================================= 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 -6.585 1.014 1.232 -99.200 -91.000 PHE 28 1.000 -2.388 3.990 2.447 -99.200 -91.000 PHE 36 1.000 -5.506 -4.071 -2.625 -99.200 -91.000 HIS 39 0.900 0.841 -12.959 5.113 -99.200 -91.000 PHE 47 1.000 2.454 10.099 -5.622 -99.200 -91.000 HIS 61 0.900 7.051 10.564 -1.936 -99.200 -91.000 HIS 64 0.900 -2.170 15.822 1.163 -99.200 -91.000 HIS 70 0.900 2.111 4.173 -10.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2klcA17 PRO 23 HA -0.01 -0.05 0.14 -0.51 4.44 4.01 2klcA17 PRO 23 HB2 -0.01 0.10 -0.06 -0.04 2.28 2.26 2klcA17 PRO 23 HB3 -0.02 -0.03 0.07 -0.04 2.02 2.00 2klcA17 PRO 23 HG2 -0.01 -0.00 -0.02 -0.04 2.03 1.96 2klcA17 PRO 23 HG3 -0.01 -0.01 0.02 -0.04 2.03 1.99 2klcA17 PRO 23 HD2 -0.00 -0.02 -0.01 -0.04 3.68 3.61 2klcA17 PRO 23 HD3 -0.00 -0.01 0.02 -0.04 3.65 3.61 2klcA17 LYS 24 H -0.01 0.09 0.09 -0.55 8.42 8.04 2klcA17 LYS 24 HA 0.00 0.13 0.81 -0.75 4.32 4.51 2klcA17 LYS 24 HB2 -0.00 0.00 0.07 -0.04 1.87 1.91 2klcA17 LYS 24 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.78 2klcA17 LYS 24 HG2 0.01 0.35 0.01 -0.04 1.46 1.79 2klcA17 LYS 24 HG3 0.01 -0.03 0.11 -0.04 1.46 1.50 2klcA17 LYS 24 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 2klcA17 LYS 24 HD3 0.01 -0.02 0.05 -0.04 1.68 1.69 2klcA17 LYS 24 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 2klcA17 LYS 24 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2klcA17 ILE 25 H 0.01 0.13 0.11 -0.55 8.25 7.96 2klcA17 ILE 25 HA 0.01 0.13 0.63 -0.75 4.18 4.20 2klcA17 ILE 25 HB 0.02 0.06 -0.02 -0.04 1.89 1.92 2klcA17 ILE 25 HG12 0.05 -0.03 -0.38 -0.04 1.49 1.09 2klcA17 ILE 25 HG13 0.03 -0.02 -0.24 -0.04 1.21 0.94 2klcA17 ILE 25 HG23 0.03 0.01 -0.18 -0.04 0.93 0.75 2klcA17 ILE 25 HD13 0.04 0.02 -0.25 -0.04 0.88 0.65 2klcA17 MET 26 H 0.03 0.43 0.20 -0.55 8.47 8.59 2klcA17 MET 26 HA 0.04 0.01 0.44 -0.75 4.52 4.26 2klcA17 MET 26 HB2 0.03 0.05 0.26 -0.04 2.15 2.45 2klcA17 MET 26 HB3 0.04 0.00 -0.12 -0.04 2.03 1.92 2klcA17 MET 26 HG2 0.03 0.02 0.09 -0.04 2.63 2.74 2klcA17 MET 26 HG3 0.15 0.04 0.08 -0.04 2.56 2.79 2klcA17 MET 26 HE3 -0.20 0.05 -0.02 -0.04 2.10 1.89 2klcA17 LYS 27 H 0.04 0.17 0.26 -0.55 8.42 8.34 2klcA17 LYS 27 HA 0.08 0.40 0.75 -0.75 4.32 4.80 2klcA17 LYS 27 HB2 0.04 -0.13 0.29 -0.04 1.87 2.03 2klcA17 LYS 27 HB3 0.04 0.06 0.08 -0.04 1.79 1.93 2klcA17 LYS 27 HG2 0.03 0.08 0.17 -0.04 1.46 1.69 2klcA17 LYS 27 HG3 0.03 0.01 0.06 -0.04 1.46 1.51 2klcA17 LYS 27 HD2 0.05 -0.07 -0.27 -0.04 1.69 1.35 2klcA17 LYS 27 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 2klcA17 LYS 27 HE2 0.04 0.08 -0.11 -0.04 2.99 2.96 2klcA17 LYS 27 HE3 0.03 -0.02 -0.10 -0.04 2.99 2.85 2klcA17 VAL 28 H 0.16 0.51 0.15 -0.55 8.24 8.52 2klcA17 VAL 28 HA 0.06 0.26 0.58 -0.75 4.13 4.28 2klcA17 VAL 28 HB 0.28 -0.10 0.01 -0.04 2.12 2.27 2klcA17 VAL 28 HG13 -0.05 0.00 -0.30 -0.04 0.97 0.59 2klcA17 VAL 28 HG23 -0.09 0.05 -0.34 -0.04 0.95 0.53 2klcA17 THR 29 H 0.09 0.55 0.27 -0.55 8.28 8.64 2klcA17 THR 29 HA 0.14 0.27 0.88 -0.75 4.39 4.92 2klcA17 THR 29 HB 0.07 0.01 0.12 -0.04 4.32 4.47 2klcA17 THR 29 HG23 0.06 -0.01 -0.09 -0.04 1.22 1.14 2klcA17 VAL 30 H 0.27 0.52 0.28 -0.55 8.24 8.76 2klcA17 VAL 30 HA 0.16 0.08 0.98 -0.75 4.13 4.59 2klcA17 VAL 30 HB 0.54 -0.02 0.08 -0.04 2.12 2.68 2klcA17 VAL 30 HG13 0.04 -0.00 -0.21 -0.04 0.97 0.76 2klcA17 VAL 30 HG23 0.30 0.00 -0.19 -0.04 0.95 1.02 2klcA17 LYS 31 H 0.06 0.56 0.30 -0.55 8.42 8.79 2klcA17 LYS 31 HA 0.09 0.09 0.97 -0.75 4.32 4.72 2klcA17 LYS 31 HB2 0.00 -0.06 0.06 -0.04 1.87 1.84 2klcA17 LYS 31 HB3 -0.07 0.03 0.14 -0.04 1.79 1.85 2klcA17 LYS 31 HG2 0.03 0.02 0.11 -0.04 1.46 1.58 2klcA17 LYS 31 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 2klcA17 LYS 31 HD2 0.03 0.21 -0.07 -0.04 1.69 1.81 2klcA17 LYS 31 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 2klcA17 LYS 31 HE2 -0.05 -0.04 -0.16 -0.04 2.99 2.70 2klcA17 LYS 31 HE3 0.04 -0.01 -0.17 -0.04 2.99 2.81 2klcA17 THR 32 H 0.09 0.62 0.44 -0.55 8.28 8.88 2klcA17 THR 32 HA 0.02 0.43 0.96 -0.75 4.39 5.05 2klcA17 THR 32 HB 0.03 0.03 0.10 -0.04 4.32 4.44 2klcA17 THR 32 HG23 -0.21 0.01 -0.26 -0.04 1.22 0.73 2klcA17 PRO 33 HA 0.04 0.10 0.51 -0.51 4.44 4.58 2klcA17 PRO 33 HB2 0.03 0.04 0.24 -0.04 2.28 2.55 2klcA17 PRO 33 HB3 0.03 0.01 0.16 -0.04 2.02 2.17 2klcA17 PRO 33 HG2 0.02 0.06 0.08 -0.04 2.03 2.16 2klcA17 PRO 33 HG3 0.02 0.03 0.16 -0.04 2.03 2.19 2klcA17 PRO 33 HD2 0.01 0.05 0.32 -0.04 3.68 4.03 2klcA17 PRO 33 HD3 0.03 0.19 0.29 -0.04 3.65 4.11 2klcA17 LYS 34 H 0.07 0.25 -0.66 -0.55 8.42 7.53 2klcA17 LYS 34 HA 0.04 0.13 0.73 -0.75 4.32 4.47 2klcA17 LYS 34 HB2 0.07 0.01 -0.04 -0.04 1.87 1.87 2klcA17 LYS 34 HB3 0.06 0.11 -0.22 -0.04 1.79 1.70 2klcA17 LYS 34 HG2 0.10 -0.15 -0.16 -0.04 1.46 1.21 2klcA17 LYS 34 HG3 0.19 0.01 -0.12 -0.04 1.46 1.50 2klcA17 LYS 34 HD2 0.07 0.05 -0.11 -0.04 1.69 1.66 2klcA17 LYS 34 HD3 0.15 -0.04 -0.09 -0.04 1.68 1.66 2klcA17 LYS 34 HE2 0.09 0.02 -0.08 -0.04 2.99 2.97 2klcA17 LYS 34 HE3 0.11 0.04 -0.09 -0.04 2.99 3.01 2klcA17 GLU 35 H 0.11 0.04 0.12 -0.55 8.60 8.33 2klcA17 GLU 35 HA 0.05 0.13 0.60 -0.75 4.29 4.31 2klcA17 GLU 35 HB2 0.01 -0.02 0.21 -0.04 2.09 2.25 2klcA17 GLU 35 HB3 0.04 0.13 -0.18 -0.04 1.99 1.94 2klcA17 GLU 35 HG2 0.24 -0.11 -0.15 -0.04 2.34 2.28 2klcA17 GLU 35 HG3 0.24 0.02 -0.20 -0.04 2.34 2.36 2klcA17 LYS 36 H 0.04 0.28 0.25 -0.55 8.42 8.44 2klcA17 LYS 36 HA 0.16 0.21 0.63 -0.75 4.32 4.58 2klcA17 LYS 36 HB2 0.06 0.00 0.08 -0.04 1.87 1.97 2klcA17 LYS 36 HB3 0.06 0.05 0.11 -0.04 1.79 1.96 2klcA17 LYS 36 HG2 0.02 0.02 -0.06 -0.04 1.46 1.40 2klcA17 LYS 36 HG3 0.02 -0.06 -0.00 -0.04 1.46 1.38 2klcA17 LYS 36 HD2 0.00 -0.01 -0.09 -0.04 1.69 1.56 2klcA17 LYS 36 HD3 0.00 0.01 -0.41 -0.04 1.68 1.25 2klcA17 LYS 36 HE2 0.01 -0.03 -0.15 -0.04 2.99 2.79 2klcA17 LYS 36 HE3 0.03 0.03 -0.13 -0.04 2.99 2.88 2klcA17 GLU 37 H 0.13 0.44 0.28 -0.55 8.60 8.90 2klcA17 GLU 37 HA -0.09 0.12 0.71 -0.75 4.29 4.27 2klcA17 GLU 37 HB2 -0.16 0.08 -0.24 -0.04 2.09 1.72 2klcA17 GLU 37 HB3 0.22 -0.02 -0.03 -0.04 1.99 2.11 2klcA17 GLU 37 HG2 -0.58 -0.00 -0.09 -0.04 2.34 1.63 2klcA17 GLU 37 HG3 -0.80 0.00 -0.18 -0.04 2.34 1.32 2klcA17 GLU 38 H -0.20 0.24 0.14 -0.55 8.60 8.23 2klcA17 GLU 38 HA 0.06 0.24 0.76 -0.75 4.29 4.60 2klcA17 GLU 38 HB2 -0.00 0.01 -0.08 -0.04 2.09 1.97 2klcA17 GLU 38 HB3 -0.06 -0.01 0.08 -0.04 1.99 1.96 2klcA17 GLU 38 HG2 0.03 0.07 -0.29 -0.04 2.34 2.10 2klcA17 GLU 38 HG3 0.05 -0.02 -0.25 -0.04 2.34 2.09 2klcA17 PHE 39 H 0.30 0.65 0.20 -0.55 8.34 8.93 2klcA17 PHE 39 HA 0.07 0.18 0.80 -0.75 4.62 4.91 2klcA17 PHE 39 HB2 0.34 0.02 0.04 -0.04 3.15 3.51 2klcA17 PHE 39 HB3 0.20 -0.04 0.01 -0.04 3.06 3.19 2klcA17 PHE 39 HD2 0.08 0.06 -0.08 -0.04 7.28 7.30 2klcA17 PHE 39 HE2 0.07 0.10 -0.20 -0.04 7.38 7.31 2klcA17 PHE 39 HZ 0.26 0.02 -0.09 -0.04 7.32 7.48 2klcA17 ALA 40 H 0.25 0.21 0.07 -0.55 8.40 8.39 2klcA17 ALA 40 HA 0.12 0.27 0.73 -0.75 4.34 4.71 2klcA17 ALA 40 HB3 0.07 0.01 -0.03 -0.04 1.41 1.42 2klcA17 VAL 41 H 0.10 0.58 0.18 -0.55 8.24 8.55 2klcA17 VAL 41 HA 0.09 0.25 0.87 -0.75 4.13 4.59 2klcA17 VAL 41 HB 0.05 -0.08 0.06 -0.04 2.12 2.10 2klcA17 VAL 41 HG13 0.33 0.01 -0.15 -0.04 0.97 1.11 2klcA17 VAL 41 HG23 -0.06 0.01 -0.00 -0.04 0.95 0.85 2klcA17 PRO 42 HA 0.02 0.13 0.42 -0.51 4.44 4.50 2klcA17 PRO 42 HB2 0.01 0.09 0.22 -0.04 2.28 2.57 2klcA17 PRO 42 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 2klcA17 PRO 42 HG2 0.02 -0.10 0.06 -0.04 2.03 1.97 2klcA17 PRO 42 HG3 0.03 0.14 0.09 -0.04 2.03 2.24 2klcA17 PRO 42 HD2 0.04 -0.02 0.18 -0.04 3.68 3.84 2klcA17 PRO 42 HD3 0.05 0.26 0.22 -0.04 3.65 4.14 2klcA17 GLU 43 H 0.02 0.36 -0.58 -0.55 8.60 7.85 2klcA17 GLU 43 HA 0.01 0.01 0.22 -0.75 4.29 3.78 2klcA17 GLU 43 HB2 0.09 -0.01 0.14 -0.04 2.09 2.27 2klcA17 GLU 43 HB3 0.04 -0.01 0.01 -0.04 1.99 1.98 2klcA17 GLU 43 HG2 -0.00 0.13 -0.23 -0.04 2.34 2.20 2klcA17 GLU 43 HG3 0.01 0.01 -0.06 -0.04 2.34 2.25 2klcA17 ASN 44 H 0.01 -0.13 -0.77 -0.55 8.53 7.09 2klcA17 ASN 44 HA 0.00 0.20 0.67 -0.75 4.76 4.87 2klcA17 ASN 44 HB2 0.01 0.12 -0.01 -0.04 2.88 2.96 2klcA17 ASN 44 HB3 0.01 -0.07 -0.00 -0.04 2.79 2.69 2klcA17 ASN 44 HD21 0.00 0.05 0.02 -0.04 7.03 7.06 2klcA17 ASN 44 HD22 0.00 -0.01 0.00 -0.04 7.74 7.69 2klcA17 SER 45 H 0.01 -0.11 -0.06 -0.55 8.46 7.75 2klcA17 SER 45 HA 0.02 0.04 0.39 -0.75 4.49 4.19 2klcA17 SER 45 HB2 0.03 -0.07 0.04 -0.04 3.95 3.91 2klcA17 SER 45 HB3 0.08 0.09 -0.05 -0.04 3.93 4.01 2klcA17 SER 46 H 0.01 0.15 0.24 -0.55 8.46 8.31 2klcA17 SER 46 HA -0.03 0.05 0.78 -0.75 4.49 4.54 2klcA17 SER 46 HB2 0.01 -0.12 0.14 -0.04 3.95 3.93 2klcA17 SER 46 HB3 -0.00 0.20 0.23 -0.04 3.93 4.31 2klcA17 VAL 47 H -0.02 0.60 0.30 -0.55 8.24 8.57 2klcA17 VAL 47 HA 0.08 0.02 0.41 -0.75 4.13 3.88 2klcA17 VAL 47 HB -0.02 0.42 0.03 -0.04 2.12 2.51 2klcA17 VAL 47 HG13 0.02 -0.00 -0.19 -0.04 0.97 0.76 2klcA17 VAL 47 HG23 -0.09 -0.06 -0.23 -0.04 0.95 0.54 2klcA17 GLN 48 H 0.01 0.25 -0.12 -0.55 8.47 8.06 2klcA17 GLN 48 HA 0.00 0.11 0.37 -0.75 4.36 4.09 2klcA17 GLN 48 HB2 -0.00 0.05 0.06 -0.04 2.15 2.23 2klcA17 GLN 48 HB3 -0.00 -0.04 0.16 -0.04 2.02 2.10 2klcA17 GLN 48 HG2 0.00 -0.03 0.07 -0.04 2.40 2.40 2klcA17 GLN 48 HG3 0.01 0.02 -0.18 -0.04 2.39 2.19 2klcA17 GLN 48 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.85 2klcA17 GLN 48 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 2klcA17 GLN 49 H 0.03 0.17 -0.43 -0.55 8.47 7.69 2klcA17 GLN 49 HA 0.01 0.19 0.79 -0.75 4.36 4.59 2klcA17 GLN 49 HB2 0.03 -0.04 0.09 -0.04 2.15 2.20 2klcA17 GLN 49 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 2klcA17 GLN 49 HG2 0.01 0.08 -0.04 -0.04 2.40 2.40 2klcA17 GLN 49 HG3 0.01 -0.06 -0.06 -0.04 2.39 2.23 2klcA17 GLN 49 HE21 0.01 -0.09 0.06 -0.04 6.97 6.90 2klcA17 GLN 49 HE22 0.01 0.06 0.01 -0.04 7.69 7.73 2klcA17 PHE 50 H 0.11 0.20 -0.28 -0.55 8.34 7.81 2klcA17 PHE 50 HA -0.12 0.10 0.53 -0.75 4.62 4.38 2klcA17 PHE 50 HB2 -0.09 0.07 -0.12 -0.04 3.15 2.97 2klcA17 PHE 50 HB3 -0.12 0.03 0.11 -0.04 3.06 3.04 2klcA17 PHE 50 HD2 -0.15 0.00 -0.10 -0.04 7.28 6.99 2klcA17 PHE 50 HE2 -0.13 0.00 -0.14 -0.04 7.38 7.08 2klcA17 PHE 50 HZ -0.09 0.08 -0.15 -0.04 7.32 7.11 2klcA17 LYS 51 H -0.01 0.56 0.03 -0.55 8.42 8.45 2klcA17 LYS 51 HA -0.31 0.06 0.41 -0.75 4.32 3.73 2klcA17 LYS 51 HB2 -0.10 0.06 0.03 -0.04 1.87 1.81 2klcA17 LYS 51 HB3 -0.05 0.03 0.06 -0.04 1.79 1.80 2klcA17 LYS 51 HG2 -0.05 -0.07 -0.23 -0.04 1.46 1.06 2klcA17 LYS 51 HG3 -0.04 0.15 -0.00 -0.04 1.46 1.54 2klcA17 LYS 51 HD2 -0.01 0.21 0.09 -0.04 1.69 1.93 2klcA17 LYS 51 HD3 -0.03 -0.06 -0.10 -0.04 1.68 1.45 2klcA17 LYS 51 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 2klcA17 LYS 51 HE3 -0.01 -0.02 0.10 -0.04 2.99 3.01 2klcA17 GLU 52 H -0.08 0.10 -0.63 -0.55 8.60 7.44 2klcA17 GLU 52 HA -0.05 0.07 0.51 -0.75 4.29 4.06 2klcA17 GLU 52 HB2 -0.04 0.19 -0.01 -0.04 2.09 2.19 2klcA17 GLU 52 HB3 -0.03 0.01 0.00 -0.04 1.99 1.94 2klcA17 GLU 52 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.26 2klcA17 GLU 52 HG3 -0.01 -0.01 0.12 -0.04 2.34 2.40 2klcA17 GLU 53 H -0.14 0.26 -0.25 -0.55 8.60 7.92 2klcA17 GLU 53 HA 0.00 0.06 0.40 -0.75 4.29 4.00 2klcA17 GLU 53 HB2 -0.38 0.15 0.13 -0.04 2.09 1.95 2klcA17 GLU 53 HB3 0.05 -0.01 0.04 -0.04 1.99 2.02 2klcA17 GLU 53 HG2 -0.03 0.16 0.15 -0.04 2.34 2.58 2klcA17 GLU 53 HG3 0.04 -0.04 0.07 -0.04 2.34 2.37 2klcA17 ILE 54 H -0.39 0.32 -0.27 -0.55 8.25 7.36 2klcA17 ILE 54 HA 0.22 0.05 0.43 -0.75 4.18 4.13 2klcA17 ILE 54 HB -0.26 0.10 0.06 -0.04 1.89 1.75 2klcA17 ILE 54 HG12 -0.86 -0.01 -0.09 -0.04 1.49 0.49 2klcA17 ILE 54 HG13 -1.22 0.18 -0.07 -0.04 1.21 0.06 2klcA17 ILE 54 HG23 -0.25 0.01 -0.20 -0.04 0.93 0.44 2klcA17 ILE 54 HD13 -0.41 -0.02 -0.17 -0.04 0.88 0.23 2klcA17 SER 55 H -0.04 0.27 -0.48 -0.55 8.46 7.66 2klcA17 SER 55 HA 0.05 0.30 0.28 -0.75 4.49 4.37 2klcA17 SER 55 HB2 -0.02 0.03 0.18 -0.04 3.95 4.10 2klcA17 SER 55 HB3 -0.01 0.13 0.20 -0.04 3.93 4.20 2klcA17 LYS 56 H 0.04 0.35 -0.12 -0.55 8.42 8.13 2klcA17 LYS 56 HA 0.04 0.07 0.37 -0.75 4.32 4.05 2klcA17 LYS 56 HB2 0.03 0.00 0.04 -0.04 1.87 1.90 2klcA17 LYS 56 HB3 0.02 -0.03 0.06 -0.04 1.79 1.80 2klcA17 LYS 56 HG2 0.04 0.06 0.09 -0.04 1.46 1.61 2klcA17 LYS 56 HG3 0.06 0.06 -0.08 -0.04 1.46 1.46 2klcA17 LYS 56 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 2klcA17 LYS 56 HD3 0.04 -0.05 0.01 -0.04 1.68 1.63 2klcA17 LYS 56 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 2klcA17 LYS 56 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 2klcA17 ARG 57 H 0.15 0.17 -0.61 -0.55 8.46 7.61 2klcA17 ARG 57 HA 0.01 0.06 0.39 -0.75 4.34 4.04 2klcA17 ARG 57 HB2 0.29 0.22 0.14 -0.04 1.90 2.51 2klcA17 ARG 57 HB3 0.44 0.04 0.13 -0.04 1.80 2.37 2klcA17 ARG 57 HG2 -0.22 -0.07 -0.06 -0.04 1.67 1.27 2klcA17 ARG 57 HG3 -0.29 0.01 -0.11 -0.04 1.67 1.24 2klcA17 ARG 57 HD2 -0.12 0.02 0.04 -0.04 3.22 3.12 2klcA17 ARG 57 HD3 -0.03 -0.00 0.00 -0.04 3.22 3.15 2klcA17 PHE 58 H 0.35 0.58 -0.01 -0.55 8.34 8.70 2klcA17 PHE 58 HA 0.02 0.11 0.48 -0.75 4.62 4.48 2klcA17 PHE 58 HB2 0.04 0.12 0.01 -0.04 3.15 3.28 2klcA17 PHE 58 HB3 0.03 -0.04 0.00 -0.04 3.06 3.01 2klcA17 PHE 58 HD2 0.09 0.07 -0.03 -0.04 7.28 7.37 2klcA17 PHE 58 HE2 0.19 -0.06 -0.14 -0.04 7.38 7.33 2klcA17 PHE 58 HZ 0.09 0.04 -0.20 -0.04 7.32 7.21 2klcA17 LYS 59 H 0.12 0.14 -0.59 -0.55 8.42 7.53 2klcA17 LYS 59 HA 0.08 0.06 0.17 -0.75 4.32 3.88 2klcA17 LYS 59 HB2 0.05 0.15 -0.10 -0.04 1.87 1.93 2klcA17 LYS 59 HB3 0.05 -0.18 0.01 -0.04 1.79 1.63 2klcA17 LYS 59 HG2 0.02 0.12 -0.26 -0.04 1.46 1.31 2klcA17 LYS 59 HG3 0.01 -0.02 -0.14 -0.04 1.46 1.27 2klcA17 LYS 59 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2klcA17 LYS 59 HD3 0.02 -0.11 -0.04 -0.04 1.68 1.52 2klcA17 LYS 59 HE2 0.04 0.17 0.02 -0.04 2.99 3.18 2klcA17 LYS 59 HE3 0.02 -0.07 0.00 -0.04 2.99 2.91 2klcA17 SER 60 H 0.14 0.35 -0.20 -0.55 8.46 8.20 2klcA17 SER 60 HA 0.08 0.11 0.79 -0.75 4.49 4.72 2klcA17 SER 60 HB2 0.08 -0.04 -0.13 -0.04 3.95 3.82 2klcA17 SER 60 HB3 0.04 -0.08 -0.11 -0.04 3.93 3.74 2klcA17 HIS 61 H 0.13 0.15 0.10 -0.55 8.41 8.25 2klcA17 HIS 61 HA 0.00 0.09 0.32 -0.75 4.63 4.29 2klcA17 HIS 61 HB2 -0.00 0.01 0.10 -0.04 3.26 3.33 2klcA17 HIS 61 HB3 -0.00 -0.11 0.07 -0.04 3.20 3.11 2klcA17 HIS 61 HD2 0.01 0.05 -0.15 -0.04 6.97 6.84 2klcA17 HIS 61 HE1 0.00 0.00 0.00 -0.04 7.75 7.71 2klcA17 THR 62 H 0.01 0.15 0.18 -0.55 8.28 8.07 2klcA17 THR 62 HA -0.02 0.17 0.36 -0.75 4.39 4.15 2klcA17 THR 62 HB -0.02 0.03 -0.03 -0.04 4.32 4.26 2klcA17 THR 62 HG23 -0.04 0.05 -0.05 -0.04 1.22 1.14 2klcA17 ASP 63 H 0.04 0.03 -0.16 -0.55 8.40 7.77 2klcA17 ASP 63 HA 0.01 0.12 0.40 -0.75 4.63 4.40 2klcA17 ASP 63 HB2 0.05 -0.00 -0.05 -0.04 2.71 2.67 2klcA17 ASP 63 HB3 0.02 0.05 0.04 -0.04 2.70 2.77 2klcA17 GLN 64 H 0.05 0.13 -0.57 -0.55 8.47 7.53 2klcA17 GLN 64 HA 0.00 0.12 0.51 -0.75 4.36 4.24 2klcA17 GLN 64 HB2 0.03 0.23 0.01 -0.04 2.15 2.38 2klcA17 GLN 64 HB3 -0.01 -0.14 -0.09 -0.04 2.02 1.75 2klcA17 GLN 64 HG2 0.02 -0.10 -0.10 -0.04 2.40 2.18 2klcA17 GLN 64 HG3 -0.05 -0.03 0.01 -0.04 2.39 2.27 2klcA17 GLN 64 HE21 -0.05 -0.05 -0.05 -0.04 6.97 6.77 2klcA17 GLN 64 HE22 -0.03 0.09 0.02 -0.04 7.69 7.73 2klcA17 LEU 65 H -0.01 0.27 -0.27 -0.55 8.37 7.82 2klcA17 LEU 65 HA -0.04 0.23 0.94 -0.75 4.35 4.73 2klcA17 LEU 65 HB2 -0.12 -0.03 -0.19 -0.04 1.64 1.27 2klcA17 LEU 65 HB3 -0.08 -0.08 -0.18 -0.04 1.64 1.26 2klcA17 LEU 65 HG -0.03 0.14 -0.03 -0.04 1.64 1.68 2klcA17 LEU 65 HD13 -0.09 0.01 -0.10 -0.04 0.93 0.70 2klcA17 LEU 65 HD23 -0.07 -0.02 -0.30 -0.04 0.89 0.47 2klcA17 VAL 66 H -0.04 0.52 0.20 -0.55 8.24 8.37 2klcA17 VAL 66 HA -0.03 0.10 0.80 -0.75 4.13 4.25 2klcA17 VAL 66 HB -0.01 0.02 0.05 -0.04 2.12 2.14 2klcA17 VAL 66 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.75 2klcA17 VAL 66 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 2klcA17 LEU 67 H -0.01 0.18 0.19 -0.55 8.37 8.19 2klcA17 LEU 67 HA 0.03 0.27 0.90 -0.75 4.35 4.79 2klcA17 LEU 67 HB2 0.01 -0.01 0.09 -0.04 1.64 1.69 2klcA17 LEU 67 HB3 0.05 -0.00 -0.01 -0.04 1.64 1.63 2klcA17 LEU 67 HG 0.01 0.05 -0.15 -0.04 1.64 1.51 2klcA17 LEU 67 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.74 2klcA17 LEU 67 HD23 0.21 -0.02 -0.13 -0.04 0.89 0.91 2klcA17 ILE 68 H 0.10 0.52 0.32 -0.55 8.25 8.64 2klcA17 ILE 68 HA 0.02 0.12 0.84 -0.75 4.18 4.41 2klcA17 ILE 68 HB 0.04 0.01 0.07 -0.04 1.89 1.96 2klcA17 ILE 68 HG12 -0.02 0.00 -0.16 -0.04 1.49 1.27 2klcA17 ILE 68 HG13 -0.00 0.04 -0.22 -0.04 1.21 0.99 2klcA17 ILE 68 HG23 -0.07 -0.03 -0.38 -0.04 0.93 0.41 2klcA17 ILE 68 HD13 0.02 -0.01 -0.25 -0.04 0.88 0.60 2klcA17 PHE 69 H 0.07 0.80 0.28 -0.55 8.34 8.93 2klcA17 PHE 69 HA 0.11 0.06 0.60 -0.75 4.62 4.63 2klcA17 PHE 69 HB2 0.04 -0.01 -0.09 -0.04 3.15 3.05 2klcA17 PHE 69 HB3 -0.01 0.00 -0.03 -0.04 3.06 2.99 2klcA17 PHE 69 HD2 0.24 0.03 0.05 -0.04 7.28 7.56 2klcA17 PHE 69 HE2 0.04 0.13 0.08 -0.04 7.38 7.59 2klcA17 PHE 69 HZ 0.02 0.03 0.03 -0.04 7.32 7.36 2klcA17 ALA 70 H -0.76 0.21 0.17 -0.55 8.40 7.48 2klcA17 ALA 70 HA -0.27 0.07 0.34 -0.75 4.34 3.73 2klcA17 ALA 70 HB3 0.14 0.07 0.13 -0.04 1.41 1.71 2klcA17 GLY 71 H -0.12 0.01 -0.44 -0.55 8.43 7.33 2klcA17 GLY 71 HA2 -0.11 0.00 0.25 -0.51 4.01 3.64 2klcA17 GLY 71 HA3 -0.06 0.18 0.66 -0.51 4.01 4.28 2klcA17 LYS 72 H 0.02 0.31 -0.37 -0.55 8.42 7.82 2klcA17 LYS 72 HA -0.01 0.16 0.75 -0.75 4.32 4.46 2klcA17 LYS 72 HB2 0.02 -0.01 0.04 -0.04 1.87 1.88 2klcA17 LYS 72 HB3 0.03 0.02 -0.07 -0.04 1.79 1.73 2klcA17 LYS 72 HG2 0.16 -0.01 -0.04 -0.04 1.46 1.53 2klcA17 LYS 72 HG3 0.13 0.20 0.05 -0.04 1.46 1.81 2klcA17 LYS 72 HD2 -0.18 -0.06 -0.15 -0.04 1.69 1.25 2klcA17 LYS 72 HD3 -0.08 0.02 -0.71 -0.04 1.68 0.87 2klcA17 LYS 72 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2klcA17 LYS 72 HE3 0.10 -0.03 -0.05 -0.04 2.99 2.98 2klcA17 ILE 73 H -0.01 0.13 0.15 -0.55 8.25 7.96 2klcA17 ILE 73 HA -0.02 0.15 0.80 -0.75 4.18 4.36 2klcA17 ILE 73 HB -0.02 0.12 0.07 -0.04 1.89 2.03 2klcA17 ILE 73 HG12 -0.02 -0.06 -0.09 -0.04 1.49 1.28 2klcA17 ILE 73 HG13 -0.01 0.02 -0.01 -0.04 1.21 1.17 2klcA17 ILE 73 HG23 -0.01 0.01 0.00 -0.04 0.93 0.88 2klcA17 ILE 73 HD13 -0.01 -0.02 0.10 -0.04 0.88 0.91 2klcA17 LEU 74 H -0.04 0.52 0.12 -0.55 8.37 8.43 2klcA17 LEU 74 HA -0.13 0.04 0.58 -0.75 4.35 4.08 2klcA17 LEU 74 HB2 -0.04 -0.05 0.03 -0.04 1.64 1.54 2klcA17 LEU 74 HB3 -0.11 -0.04 -0.06 -0.04 1.64 1.39 2klcA17 LEU 74 HG -0.04 -0.02 -0.25 -0.04 1.64 1.28 2klcA17 LEU 74 HD13 -0.08 -0.02 -0.16 -0.04 0.93 0.64 2klcA17 LEU 74 HD23 -0.43 0.02 -0.15 -0.04 0.89 0.29 2klcA17 LYS 75 H -0.05 0.10 0.16 -0.55 8.42 8.08 2klcA17 LYS 75 HA -0.02 0.28 0.77 -0.75 4.32 4.59 2klcA17 LYS 75 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 2klcA17 LYS 75 HB3 -0.01 -0.14 0.21 -0.04 1.79 1.82 2klcA17 LYS 75 HG2 -0.02 0.15 -0.18 -0.04 1.46 1.38 2klcA17 LYS 75 HG3 -0.01 0.02 -0.00 -0.04 1.46 1.43 2klcA17 LYS 75 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.61 2klcA17 LYS 75 HD3 -0.02 0.13 -0.21 -0.04 1.68 1.54 2klcA17 LYS 75 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 2klcA17 LYS 75 HE3 -0.01 0.02 -0.08 -0.04 2.99 2.87 2klcA17 ASP 76 H -0.01 0.24 0.16 -0.55 8.40 8.24 2klcA17 ASP 76 HA -0.01 -0.03 0.54 -0.75 4.63 4.38 2klcA17 ASP 76 HB2 -0.00 0.03 0.11 -0.04 2.71 2.80 2klcA17 ASP 76 HB3 -0.00 0.05 0.14 -0.04 2.70 2.84 2klcA17 GLN 77 H -0.00 0.02 -0.16 -0.55 8.47 7.79 2klcA17 GLN 77 HA 0.00 0.13 0.46 -0.75 4.36 4.19 2klcA17 GLN 77 HB2 0.01 0.06 0.07 -0.04 2.15 2.25 2klcA17 GLN 77 HB3 0.00 0.00 0.07 -0.04 2.02 2.06 2klcA17 GLN 77 HG2 -0.00 -0.15 0.00 -0.04 2.40 2.21 2klcA17 GLN 77 HG3 0.01 0.05 -0.27 -0.04 2.39 2.14 2klcA17 GLN 77 HE21 0.00 -0.03 0.01 -0.04 6.97 6.90 2klcA17 GLN 77 HE22 0.01 0.05 -0.00 -0.04 7.69 7.70 2klcA17 ASP 78 H -0.01 0.10 -0.55 -0.55 8.40 7.39 2klcA17 ASP 78 HA 0.02 0.16 0.71 -0.75 4.63 4.76 2klcA17 ASP 78 HB2 -0.06 0.09 0.07 -0.04 2.71 2.77 2klcA17 ASP 78 HB3 -0.08 0.05 -0.11 -0.04 2.70 2.52 2klcA17 THR 79 H 0.00 0.28 0.16 -0.55 8.28 8.18 2klcA17 THR 79 HA -0.05 -0.14 0.61 -0.75 4.39 4.05 2klcA17 THR 79 HB -0.04 0.16 0.05 -0.04 4.32 4.44 2klcA17 THR 79 HG23 -0.01 0.04 -0.02 -0.04 1.22 1.20 2klcA17 LEU 80 H -0.17 0.20 -0.01 -0.55 8.37 7.85 2klcA17 LEU 80 HA -0.19 0.10 0.32 -0.75 4.35 3.82 2klcA17 LEU 80 HB2 -0.41 0.08 -0.05 -0.04 1.64 1.21 2klcA17 LEU 80 HB3 -0.40 -0.02 -0.02 -0.04 1.64 1.16 2klcA17 LEU 80 HG -0.34 0.04 -0.05 -0.04 1.64 1.25 2klcA17 LEU 80 HD13 -1.04 0.01 -0.15 -0.04 0.93 -0.29 2klcA17 LEU 80 HD23 -0.40 -0.03 -0.10 -0.04 0.89 0.31 2klcA17 SER 81 H -0.16 0.08 -0.18 -0.55 8.46 7.66 2klcA17 SER 81 HA -0.35 0.31 0.29 -0.75 4.49 3.99 2klcA17 SER 81 HB2 -0.01 -0.10 0.08 -0.04 3.95 3.89 2klcA17 SER 81 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 2klcA17 GLN 82 H -0.05 0.02 -0.31 -0.55 8.47 7.59 2klcA17 GLN 82 HA -0.00 0.10 0.45 -0.75 4.36 4.15 2klcA17 GLN 82 HB2 0.00 -0.03 0.11 -0.04 2.15 2.19 2klcA17 GLN 82 HB3 0.02 0.04 0.15 -0.04 2.02 2.18 2klcA17 GLN 82 HG2 0.01 0.02 0.07 -0.04 2.40 2.45 2klcA17 GLN 82 HG3 0.01 -0.00 0.04 -0.04 2.39 2.40 2klcA17 GLN 82 HE21 0.05 -0.02 0.03 -0.04 6.97 6.98 2klcA17 GLN 82 HE22 0.06 0.01 -0.05 -0.04 7.69 7.67 2klcA17 HIS 83 H -0.01 0.28 -0.34 -0.55 8.41 7.79 2klcA17 HIS 83 HA -0.01 0.08 0.23 -0.75 4.63 4.18 2klcA17 HIS 83 HB2 -0.06 0.01 0.06 -0.04 3.26 3.23 2klcA17 HIS 83 HB3 -0.13 -0.00 0.01 -0.04 3.20 3.03 2klcA17 HIS 83 HD2 0.01 -0.05 -0.04 -0.04 6.97 6.85 2klcA17 HIS 83 HE1 0.10 0.08 -0.03 -0.04 7.75 7.86 2klcA17 GLY 84 H -0.16 0.22 -0.86 -0.55 8.43 7.08 2klcA17 GLY 84 HA2 -0.16 0.04 0.19 -0.51 4.01 3.58 2klcA17 GLY 84 HA3 -0.02 0.07 0.47 -0.51 4.01 4.03 2klcA17 ILE 85 H -0.43 0.39 -0.10 -0.55 8.25 7.56 2klcA17 ILE 85 HA -0.37 0.12 0.77 -0.75 4.18 3.94 2klcA17 ILE 85 HB -0.42 -0.17 -0.13 -0.04 1.89 1.13 2klcA17 ILE 85 HG12 -1.74 0.07 -0.25 -0.04 1.49 -0.48 2klcA17 ILE 85 HG13 -0.73 0.07 -0.43 -0.04 1.21 0.07 2klcA17 ILE 85 HG23 -0.32 -0.01 -0.29 -0.04 0.93 0.28 2klcA17 ILE 85 HD13 -0.50 -0.06 -0.12 -0.04 0.88 0.16 2klcA17 HIS 86 H -0.13 0.21 -0.03 -0.55 8.41 7.91 2klcA17 HIS 86 HA -0.07 0.11 0.59 -0.75 4.63 4.50 2klcA17 HIS 86 HB2 -0.03 0.10 -0.02 -0.04 3.26 3.28 2klcA17 HIS 86 HB3 -0.03 -0.13 0.14 -0.04 3.20 3.15 2klcA17 HIS 86 HD2 -0.06 -0.07 0.04 -0.04 6.97 6.84 2klcA17 HIS 86 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.67 2klcA17 ASP 87 H 0.10 0.13 0.08 -0.55 8.40 8.17 2klcA17 ASP 87 HA 0.05 0.20 0.48 -0.75 4.63 4.60 2klcA17 ASP 87 HB2 0.03 0.10 0.17 -0.04 2.71 2.98 2klcA17 ASP 87 HB3 0.04 -0.09 0.26 -0.04 2.70 2.86 2klcA17 GLY 88 H 0.04 0.59 0.34 -0.55 8.43 8.86 2klcA17 GLY 88 HA2 0.04 -0.01 0.41 -0.51 4.01 3.94 2klcA17 GLY 88 HA3 0.04 0.12 0.71 -0.51 4.01 4.37 2klcA17 LEU 89 H 0.03 0.28 -0.36 -0.55 8.37 7.77 2klcA17 LEU 89 HA 0.07 0.08 0.54 -0.75 4.35 4.29 2klcA17 LEU 89 HB2 -0.08 0.03 0.12 -0.04 1.64 1.67 2klcA17 LEU 89 HB3 -0.07 0.05 0.06 -0.04 1.64 1.63 2klcA17 LEU 89 HG -0.04 0.26 0.20 -0.04 1.64 2.02 2klcA17 LEU 89 HD13 0.14 0.01 0.05 -0.04 0.93 1.09 2klcA17 LEU 89 HD23 0.05 -0.06 -0.17 -0.04 0.89 0.68 2klcA17 THR 90 H 0.15 0.16 0.24 -0.55 8.28 8.28 2klcA17 THR 90 HA 0.07 0.44 1.05 -0.75 4.39 5.19 2klcA17 THR 90 HB 0.05 -0.05 0.12 -0.04 4.32 4.41 2klcA17 THR 90 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.13 2klcA17 VAL 91 H 0.08 0.55 0.41 -0.55 8.24 8.74 2klcA17 VAL 91 HA 0.33 0.15 0.89 -0.75 4.13 4.75 2klcA17 VAL 91 HB 0.12 -0.05 -0.04 -0.04 2.12 2.12 2klcA17 VAL 91 HG13 0.12 0.00 -0.08 -0.04 0.97 0.98 2klcA17 VAL 91 HG23 -0.06 0.02 -0.17 -0.04 0.95 0.70 2klcA17 HIS 92 H 0.34 0.54 0.33 -0.55 8.41 9.08 2klcA17 HIS 92 HA 0.06 0.27 0.93 -0.75 4.63 5.14 2klcA17 HIS 92 HB2 0.04 -0.02 0.23 -0.04 3.26 3.48 2klcA17 HIS 92 HB3 0.03 0.03 0.01 -0.04 3.20 3.22 2klcA17 HIS 92 HD2 0.08 0.02 0.10 -0.04 6.97 7.14 2klcA17 HIS 92 HE1 0.00 0.00 -0.04 -0.04 7.75 7.67 2klcA17 LEU 93 H 0.04 0.68 0.21 -0.55 8.37 8.75 2klcA17 LEU 93 HA 0.00 0.22 0.96 -0.75 4.35 4.77 2klcA17 LEU 93 HB2 -0.06 -0.09 -0.11 -0.04 1.64 1.34 2klcA17 LEU 93 HB3 -0.12 0.04 -0.04 -0.04 1.64 1.49 2klcA17 LEU 93 HG -0.17 0.01 -0.44 -0.04 1.64 0.99 2klcA17 LEU 93 HD13 -0.12 0.03 -0.38 -0.04 0.93 0.42 2klcA17 LEU 93 HD23 -0.55 -0.01 -0.20 -0.04 0.89 0.09 2klcA17 VAL 94 H -0.01 0.65 0.22 -0.55 8.24 8.54 2klcA17 VAL 94 HA -0.01 0.12 0.96 -0.75 4.13 4.45 2klcA17 VAL 94 HB -0.00 -0.01 0.14 -0.04 2.12 2.21 2klcA17 VAL 94 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 2klcA17 VAL 94 HG23 0.03 0.00 -0.16 -0.04 0.95 0.78 2klcA17 ILE 95 H -0.03 0.18 0.12 -0.55 8.25 7.97 2klcA17 ILE 95 HA -0.04 0.17 0.78 -0.75 4.18 4.33 2klcA17 ILE 95 HB -0.02 0.07 -0.01 -0.04 1.89 1.89 2klcA17 ILE 95 HG12 -0.18 -0.03 -0.23 -0.04 1.49 1.01 2klcA17 ILE 95 HG13 -0.14 0.00 -0.14 -0.04 1.21 0.89 2klcA17 ILE 95 HG23 -0.01 -0.05 -0.15 -0.04 0.93 0.67 2klcA17 ILE 95 HD13 -0.26 0.02 -0.13 -0.04 0.88 0.47 2klcA17 LYS 96 H -0.01 0.45 0.12 -0.55 8.42 8.42 2klcA17 LYS 96 HA -0.01 0.16 0.67 -0.75 4.32 4.40 2klcA17 LYS 96 HB2 -0.01 0.05 0.03 -0.04 1.87 1.89 2klcA17 LYS 96 HB3 -0.01 0.01 0.18 -0.04 1.79 1.93 2klcA17 LYS 96 HG2 -0.01 -0.06 0.16 -0.04 1.46 1.51 2klcA17 LYS 96 HG3 -0.01 0.00 0.06 -0.04 1.46 1.48 2klcA17 LYS 96 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.63 2klcA17 LYS 96 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 2klcA17 LYS 96 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 2klcA17 LYS 96 HE3 -0.01 0.10 0.05 -0.04 2.99 3.10 2klcA17 THR 97 H -0.00 0.08 -0.33 -0.55 8.28 7.48 2klcA17 THR 97 HA -0.02 0.08 0.85 -0.75 4.39 4.55 2klcA17 THR 97 HB -0.01 0.24 -0.15 -0.04 4.32 4.37 2klcA17 THR 97 HG23 -0.02 -0.04 0.01 -0.04 1.22 1.13 2klcA17 GLN 98 H -0.01 0.15 0.12 -0.55 8.47 8.19 2klcA17 GLN 98 HA 0.01 0.19 0.75 -0.75 4.36 4.55 2klcA17 GLN 98 HB2 -0.00 0.01 0.04 -0.04 2.15 2.16 2klcA17 GLN 98 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 2klcA17 GLN 98 HG2 -0.01 -0.00 0.15 -0.04 2.40 2.50 2klcA17 GLN 98 HG3 -0.01 0.00 -0.00 -0.04 2.39 2.34 2klcA17 GLN 98 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 2klcA17 GLN 98 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 2klcA17 ASN 99 H -0.01 0.04 0.11 -0.55 8.53 8.12 2klcA17 ASN 99 HA -0.00 0.18 0.76 -0.75 4.76 4.95 2klcA17 ASN 99 HB2 -0.02 -0.03 0.09 -0.04 2.88 2.87 2klcA17 ASN 99 HB3 -0.01 0.04 -0.04 -0.04 2.79 2.74 2klcA17 ASN 99 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.95 2klcA17 ASN 99 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.66 2klcA17 ARG 100 H 0.01 0.18 0.02 -0.55 8.46 8.12 2klcA17 ARG 100 HA 0.00 0.20 0.88 -0.75 4.34 4.67 2klcA17 ARG 100 HB2 0.03 -0.07 0.12 -0.04 1.90 1.93 2klcA17 ARG 100 HB3 0.05 0.19 0.01 -0.04 1.80 2.00 2klcA17 ARG 100 HG2 0.04 -0.04 -0.25 -0.04 1.67 1.39 2klcA17 ARG 100 HG3 0.03 -0.08 -0.39 -0.04 1.67 1.19 2klcA17 ARG 100 HD2 0.11 0.42 -0.03 -0.04 3.22 3.67 2klcA17 ARG 100 HD3 0.09 -0.07 -0.12 -0.04 3.22 3.08 2klcA17 PRO 101 HA 0.02 0.15 0.57 -0.51 4.44 4.67 2klcA17 PRO 101 HB2 0.04 0.00 0.06 -0.04 2.28 2.34 2klcA17 PRO 101 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 2klcA17 PRO 101 HG2 -0.04 -0.02 0.05 -0.04 2.03 1.99 2klcA17 PRO 101 HG3 -0.06 0.00 -0.00 -0.04 2.03 1.93 2klcA17 PRO 101 HD2 -0.04 0.17 0.25 -0.04 3.68 4.02 2klcA17 PRO 101 HD3 -0.05 0.19 -0.04 -0.04 3.65 3.71