============================================================================= 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 -6.421 0.947 1.940 -99.200 -91.000 PHE 28 1.000 -2.350 3.917 3.199 -99.200 -91.000 PHE 36 1.000 -5.321 -4.417 -1.902 -99.200 -91.000 HIS 39 0.900 -0.717 -12.299 6.917 -99.200 -91.000 PHE 47 1.000 3.685 9.490 -4.933 -99.200 -91.000 HIS 61 0.900 7.382 9.700 0.096 -99.200 -91.000 HIS 64 0.900 -1.713 15.598 0.871 -99.200 -91.000 HIS 70 0.900 2.138 3.863 -9.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2klcA19 PRO 23 HA -0.01 -0.09 0.21 -0.51 4.44 4.04 2klcA19 PRO 23 HB2 -0.00 0.01 -0.06 -0.04 2.28 2.19 2klcA19 PRO 23 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 2klcA19 PRO 23 HG2 -0.00 -0.02 0.05 -0.04 2.03 2.02 2klcA19 PRO 23 HG3 -0.00 -0.01 0.02 -0.04 2.03 2.00 2klcA19 PRO 23 HD2 -0.00 -0.01 0.01 -0.04 3.68 3.64 2klcA19 PRO 23 HD3 -0.00 -0.00 0.02 -0.04 3.65 3.63 2klcA19 LYS 24 H -0.00 0.08 0.08 -0.55 8.42 8.02 2klcA19 LYS 24 HA 0.00 0.07 0.61 -0.75 4.32 4.26 2klcA19 LYS 24 HB2 0.00 0.00 0.10 -0.04 1.87 1.94 2klcA19 LYS 24 HB3 -0.00 -0.03 0.07 -0.04 1.79 1.79 2klcA19 LYS 24 HG2 0.01 0.36 0.00 -0.04 1.46 1.80 2klcA19 LYS 24 HG3 0.01 -0.04 0.11 -0.04 1.46 1.49 2klcA19 LYS 24 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 2klcA19 LYS 24 HD3 0.02 -0.03 0.06 -0.04 1.68 1.68 2klcA19 LYS 24 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2klcA19 LYS 24 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2klcA19 ILE 25 H 0.01 0.12 0.14 -0.55 8.25 7.97 2klcA19 ILE 25 HA 0.02 0.14 0.62 -0.75 4.18 4.20 2klcA19 ILE 25 HB 0.02 0.08 0.00 -0.04 1.89 1.95 2klcA19 ILE 25 HG12 0.04 -0.04 -0.34 -0.04 1.49 1.11 2klcA19 ILE 25 HG13 0.03 -0.01 -0.21 -0.04 1.21 0.97 2klcA19 ILE 25 HG23 0.03 0.00 -0.14 -0.04 0.93 0.78 2klcA19 ILE 25 HD13 0.04 0.01 -0.25 -0.04 0.88 0.64 2klcA19 MET 26 H 0.03 0.36 0.16 -0.55 8.47 8.47 2klcA19 MET 26 HA 0.04 0.02 0.31 -0.75 4.52 4.14 2klcA19 MET 26 HB2 0.04 0.01 0.16 -0.04 2.15 2.32 2klcA19 MET 26 HB3 0.02 0.03 0.29 -0.04 2.03 2.32 2klcA19 MET 26 HG2 -0.00 0.04 -0.33 -0.04 2.63 2.29 2klcA19 MET 26 HG3 0.09 -0.18 -0.03 -0.04 2.56 2.40 2klcA19 MET 26 HE3 -0.12 -0.06 -0.03 -0.04 2.10 1.84 2klcA19 LYS 27 H 0.04 0.17 0.28 -0.55 8.42 8.36 2klcA19 LYS 27 HA 0.08 0.37 0.72 -0.75 4.32 4.74 2klcA19 LYS 27 HB2 0.04 -0.16 0.31 -0.04 1.87 2.02 2klcA19 LYS 27 HB3 0.04 0.06 0.09 -0.04 1.79 1.95 2klcA19 LYS 27 HG2 0.03 0.13 0.18 -0.04 1.46 1.75 2klcA19 LYS 27 HG3 0.02 -0.01 0.07 -0.04 1.46 1.50 2klcA19 LYS 27 HD2 0.04 -0.08 -0.22 -0.04 1.69 1.39 2klcA19 LYS 27 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2klcA19 LYS 27 HE2 0.03 0.12 -0.09 -0.04 2.99 3.01 2klcA19 LYS 27 HE3 0.02 -0.03 -0.09 -0.04 2.99 2.85 2klcA19 VAL 28 H 0.17 0.39 0.12 -0.55 8.24 8.36 2klcA19 VAL 28 HA 0.06 0.24 0.60 -0.75 4.13 4.28 2klcA19 VAL 28 HB 0.25 -0.08 0.03 -0.04 2.12 2.29 2klcA19 VAL 28 HG13 -0.09 0.01 -0.28 -0.04 0.97 0.57 2klcA19 VAL 28 HG23 -0.12 0.06 -0.30 -0.04 0.95 0.54 2klcA19 THR 29 H 0.10 0.53 0.29 -0.55 8.28 8.65 2klcA19 THR 29 HA 0.18 0.05 0.78 -0.75 4.39 4.65 2klcA19 THR 29 HB 0.06 0.09 0.16 -0.04 4.32 4.59 2klcA19 THR 29 HG23 0.06 -0.01 -0.19 -0.04 1.22 1.04 2klcA19 VAL 30 H 0.35 0.65 0.42 -0.55 8.24 9.11 2klcA19 VAL 30 HA 0.15 0.15 0.93 -0.75 4.13 4.60 2klcA19 VAL 30 HB 0.60 0.05 0.13 -0.04 2.12 2.86 2klcA19 VAL 30 HG13 0.06 -0.01 -0.23 -0.04 0.97 0.75 2klcA19 VAL 30 HG23 0.18 -0.01 -0.15 -0.04 0.95 0.93 2klcA19 LYS 31 H 0.04 0.59 0.25 -0.55 8.42 8.75 2klcA19 LYS 31 HA 0.09 0.13 1.07 -0.75 4.32 4.86 2klcA19 LYS 31 HB2 0.01 -0.06 -0.12 -0.04 1.87 1.65 2klcA19 LYS 31 HB3 -0.06 -0.00 0.07 -0.04 1.79 1.76 2klcA19 LYS 31 HG2 0.04 -0.02 -0.02 -0.04 1.46 1.41 2klcA19 LYS 31 HG3 0.00 -0.05 -0.07 -0.04 1.46 1.31 2klcA19 LYS 31 HD2 0.00 -0.10 -0.16 -0.04 1.69 1.40 2klcA19 LYS 31 HD3 0.02 0.27 -0.06 -0.04 1.68 1.87 2klcA19 LYS 31 HE2 0.02 0.05 -0.09 -0.04 2.99 2.93 2klcA19 LYS 31 HE3 0.03 -0.05 -0.13 -0.04 2.99 2.80 2klcA19 THR 32 H 0.02 0.70 0.42 -0.55 8.28 8.88 2klcA19 THR 32 HA -0.07 0.48 0.97 -0.75 4.39 5.00 2klcA19 THR 32 HB -0.18 0.01 0.13 -0.04 4.32 4.23 2klcA19 THR 32 HG23 -0.66 -0.00 -0.20 -0.04 1.22 0.32 2klcA19 PRO 33 HA 0.01 0.10 0.47 -0.51 4.44 4.50 2klcA19 PRO 33 HB2 -0.00 0.04 0.14 -0.04 2.28 2.42 2klcA19 PRO 33 HB3 0.00 0.01 0.17 -0.04 2.02 2.16 2klcA19 PRO 33 HG2 -0.03 0.06 0.12 -0.04 2.03 2.14 2klcA19 PRO 33 HG3 -0.02 0.03 0.17 -0.04 2.03 2.17 2klcA19 PRO 33 HD2 -0.07 -0.03 0.37 -0.04 3.68 3.91 2klcA19 PRO 33 HD3 -0.02 0.24 0.36 -0.04 3.65 4.19 2klcA19 LYS 34 H -0.01 -0.10 -0.67 -0.55 8.42 7.09 2klcA19 LYS 34 HA 0.02 0.18 0.86 -0.75 4.32 4.63 2klcA19 LYS 34 HB2 0.05 -0.08 0.09 -0.04 1.87 1.89 2klcA19 LYS 34 HB3 0.05 0.02 0.02 -0.04 1.79 1.83 2klcA19 LYS 34 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 2klcA19 LYS 34 HG3 0.01 0.06 -0.07 -0.04 1.46 1.42 2klcA19 LYS 34 HD2 -0.03 -0.16 -0.08 -0.04 1.69 1.38 2klcA19 LYS 34 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.57 2klcA19 LYS 34 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 2klcA19 LYS 34 HE3 -0.04 0.14 0.12 -0.04 2.99 3.18 2klcA19 GLU 35 H 0.08 0.01 0.10 -0.55 8.60 8.23 2klcA19 GLU 35 HA 0.06 0.17 0.67 -0.75 4.29 4.44 2klcA19 GLU 35 HB2 0.08 -0.05 0.18 -0.04 2.09 2.26 2klcA19 GLU 35 HB3 0.07 0.08 -0.19 -0.04 1.99 1.91 2klcA19 GLU 35 HG2 0.23 -0.11 -0.10 -0.04 2.34 2.33 2klcA19 GLU 35 HG3 0.42 0.02 -0.22 -0.04 2.34 2.52 2klcA19 LYS 36 H 0.09 0.23 0.21 -0.55 8.42 8.39 2klcA19 LYS 36 HA 0.25 0.18 0.89 -0.75 4.32 4.89 2klcA19 LYS 36 HB2 0.08 0.05 0.03 -0.04 1.87 2.00 2klcA19 LYS 36 HB3 0.07 0.01 -0.03 -0.04 1.79 1.80 2klcA19 LYS 36 HG2 0.04 -0.05 0.03 -0.04 1.46 1.44 2klcA19 LYS 36 HG3 0.02 -0.00 -0.12 -0.04 1.46 1.31 2klcA19 LYS 36 HD2 0.03 0.02 -0.07 -0.04 1.69 1.63 2klcA19 LYS 36 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.60 2klcA19 LYS 36 HE2 0.02 -0.03 -0.13 -0.04 2.99 2.80 2klcA19 LYS 36 HE3 0.04 0.02 -0.12 -0.04 2.99 2.89 2klcA19 GLU 37 H 0.25 0.71 0.33 -0.55 8.60 9.34 2klcA19 GLU 37 HA -0.18 0.09 0.60 -0.75 4.29 4.05 2klcA19 GLU 37 HB2 -0.64 0.08 -0.07 -0.04 2.09 1.42 2klcA19 GLU 37 HB3 -0.23 -0.04 0.01 -0.04 1.99 1.69 2klcA19 GLU 37 HG2 -0.74 -0.02 -0.08 -0.04 2.34 1.45 2klcA19 GLU 37 HG3 -1.18 0.01 -0.33 -0.04 2.34 0.80 2klcA19 GLU 38 H -0.23 0.20 0.13 -0.55 8.60 8.16 2klcA19 GLU 38 HA 0.06 0.12 0.90 -0.75 4.29 4.62 2klcA19 GLU 38 HB2 -0.02 -0.01 -0.03 -0.04 2.09 1.99 2klcA19 GLU 38 HB3 -0.07 0.00 0.05 -0.04 1.99 1.93 2klcA19 GLU 38 HG2 0.03 0.12 -0.28 -0.04 2.34 2.18 2klcA19 GLU 38 HG3 0.06 -0.02 -0.25 -0.04 2.34 2.08 2klcA19 PHE 39 H 0.28 0.54 0.15 -0.55 8.34 8.77 2klcA19 PHE 39 HA 0.04 0.17 0.72 -0.75 4.62 4.79 2klcA19 PHE 39 HB2 0.33 0.07 0.10 -0.04 3.15 3.61 2klcA19 PHE 39 HB3 0.20 -0.07 0.02 -0.04 3.06 3.17 2klcA19 PHE 39 HD2 0.04 0.11 -0.01 -0.04 7.28 7.38 2klcA19 PHE 39 HE2 0.00 0.12 -0.26 -0.04 7.38 7.20 2klcA19 PHE 39 HZ 0.04 -0.00 -0.08 -0.04 7.32 7.23 2klcA19 ALA 40 H 0.22 0.22 0.07 -0.55 8.40 8.37 2klcA19 ALA 40 HA 0.11 0.20 0.62 -0.75 4.34 4.52 2klcA19 ALA 40 HB3 0.05 0.02 -0.02 -0.04 1.41 1.42 2klcA19 VAL 41 H 0.09 0.58 0.16 -0.55 8.24 8.52 2klcA19 VAL 41 HA 0.09 0.24 0.88 -0.75 4.13 4.59 2klcA19 VAL 41 HB 0.07 -0.09 0.06 -0.04 2.12 2.12 2klcA19 VAL 41 HG13 0.33 0.00 -0.16 -0.04 0.97 1.10 2klcA19 VAL 41 HG23 -0.04 0.02 0.01 -0.04 0.95 0.89 2klcA19 PRO 42 HA 0.02 0.12 0.27 -0.51 4.44 4.35 2klcA19 PRO 42 HB2 0.02 0.10 0.22 -0.04 2.28 2.57 2klcA19 PRO 42 HB3 0.02 0.10 0.10 -0.04 2.02 2.20 2klcA19 PRO 42 HG2 0.02 -0.10 0.07 -0.04 2.03 1.98 2klcA19 PRO 42 HG3 0.03 0.14 0.09 -0.04 2.03 2.25 2klcA19 PRO 42 HD2 0.04 -0.06 0.17 -0.04 3.68 3.80 2klcA19 PRO 42 HD3 0.05 0.25 0.26 -0.04 3.65 4.17 2klcA19 GLU 43 H 0.01 0.40 -0.33 -0.55 8.60 8.14 2klcA19 GLU 43 HA -0.00 0.02 0.25 -0.75 4.29 3.80 2klcA19 GLU 43 HB2 0.01 0.19 0.07 -0.04 2.09 2.32 2klcA19 GLU 43 HB3 0.03 0.00 0.18 -0.04 1.99 2.16 2klcA19 GLU 43 HG2 0.09 -0.01 0.07 -0.04 2.34 2.45 2klcA19 GLU 43 HG3 0.02 -0.07 -0.02 -0.04 2.34 2.24 2klcA19 ASN 44 H 0.01 -0.15 -0.66 -0.55 8.53 7.18 2klcA19 ASN 44 HA 0.00 0.20 0.62 -0.75 4.76 4.83 2klcA19 ASN 44 HB2 0.01 0.13 -0.03 -0.04 2.88 2.94 2klcA19 ASN 44 HB3 0.01 -0.08 -0.02 -0.04 2.79 2.67 2klcA19 ASN 44 HD21 0.01 0.05 0.01 -0.04 7.03 7.05 2klcA19 ASN 44 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 2klcA19 SER 45 H 0.01 -0.12 -0.05 -0.55 8.46 7.75 2klcA19 SER 45 HA 0.03 0.02 0.45 -0.75 4.49 4.24 2klcA19 SER 45 HB2 -0.00 -0.05 0.05 -0.04 3.95 3.91 2klcA19 SER 45 HB3 0.10 0.07 -0.01 -0.04 3.93 4.05 2klcA19 SER 46 H 0.02 0.13 0.28 -0.55 8.46 8.35 2klcA19 SER 46 HA -0.01 0.12 0.77 -0.75 4.49 4.62 2klcA19 SER 46 HB2 0.02 0.15 0.24 -0.04 3.95 4.32 2klcA19 SER 46 HB3 0.01 0.17 0.19 -0.04 3.93 4.25 2klcA19 VAL 47 H 0.01 0.54 0.31 -0.55 8.24 8.56 2klcA19 VAL 47 HA 0.12 0.02 0.50 -0.75 4.13 4.01 2klcA19 VAL 47 HB 0.02 0.35 0.04 -0.04 2.12 2.49 2klcA19 VAL 47 HG13 0.04 0.03 -0.23 -0.04 0.97 0.76 2klcA19 VAL 47 HG23 -0.02 -0.06 -0.19 -0.04 0.95 0.64 2klcA19 GLN 48 H 0.03 0.27 -0.04 -0.55 8.47 8.19 2klcA19 GLN 48 HA 0.02 0.08 0.40 -0.75 4.36 4.11 2klcA19 GLN 48 HB2 0.02 0.06 0.17 -0.04 2.15 2.36 2klcA19 GLN 48 HB3 0.02 -0.06 0.10 -0.04 2.02 2.04 2klcA19 GLN 48 HG2 0.02 0.01 -0.25 -0.04 2.40 2.14 2klcA19 GLN 48 HG3 0.02 0.00 0.03 -0.04 2.39 2.40 2klcA19 GLN 48 HE21 0.02 -0.05 -0.05 -0.04 6.97 6.85 2klcA19 GLN 48 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 2klcA19 GLN 49 H 0.05 0.11 -0.35 -0.55 8.47 7.74 2klcA19 GLN 49 HA 0.03 0.17 0.57 -0.75 4.36 4.37 2klcA19 GLN 49 HB2 0.04 -0.00 0.09 -0.04 2.15 2.23 2klcA19 GLN 49 HB3 0.06 -0.01 0.13 -0.04 2.02 2.16 2klcA19 GLN 49 HG2 0.06 0.00 -0.04 -0.04 2.40 2.37 2klcA19 GLN 49 HG3 0.03 0.05 0.07 -0.04 2.39 2.50 2klcA19 GLN 49 HE21 0.03 0.03 -0.02 -0.04 6.97 6.97 2klcA19 GLN 49 HE22 0.03 0.03 0.01 -0.04 7.69 7.71 2klcA19 PHE 50 H 0.14 0.35 -0.17 -0.55 8.34 8.10 2klcA19 PHE 50 HA -0.10 0.05 0.26 -0.75 4.62 4.08 2klcA19 PHE 50 HB2 -0.08 0.06 -0.05 -0.04 3.15 3.03 2klcA19 PHE 50 HB3 -0.10 -0.00 0.11 -0.04 3.06 3.02 2klcA19 PHE 50 HD2 -0.14 -0.01 -0.09 -0.04 7.28 7.00 2klcA19 PHE 50 HE2 -0.15 0.01 -0.11 -0.04 7.38 7.09 2klcA19 PHE 50 HZ -0.18 0.11 -0.14 -0.04 7.32 7.06 2klcA19 LYS 51 H 0.02 0.59 -0.05 -0.55 8.42 8.43 2klcA19 LYS 51 HA -0.27 0.05 0.40 -0.75 4.32 3.75 2klcA19 LYS 51 HB2 -0.06 0.02 0.04 -0.04 1.87 1.83 2klcA19 LYS 51 HB3 -0.00 0.08 0.08 -0.04 1.79 1.91 2klcA19 LYS 51 HG2 -0.02 -0.07 -0.17 -0.04 1.46 1.16 2klcA19 LYS 51 HG3 -0.01 0.05 -0.04 -0.04 1.46 1.42 2klcA19 LYS 51 HD2 0.01 0.23 0.07 -0.04 1.69 1.96 2klcA19 LYS 51 HD3 -0.01 -0.06 -0.17 -0.04 1.68 1.40 2klcA19 LYS 51 HE2 0.01 -0.07 -0.05 -0.04 2.99 2.84 2klcA19 LYS 51 HE3 0.01 -0.07 -0.03 -0.04 2.99 2.86 2klcA19 GLU 52 H -0.05 0.18 -0.60 -0.55 8.60 7.59 2klcA19 GLU 52 HA -0.01 0.04 0.59 -0.75 4.29 4.17 2klcA19 GLU 52 HB2 -0.00 0.23 0.09 -0.04 2.09 2.37 2klcA19 GLU 52 HB3 0.01 -0.02 0.02 -0.04 1.99 1.97 2klcA19 GLU 52 HG2 0.01 -0.08 0.04 -0.04 2.34 2.28 2klcA19 GLU 52 HG3 0.01 0.20 0.09 -0.04 2.34 2.59 2klcA19 GLU 53 H -0.11 0.30 -0.14 -0.55 8.60 8.10 2klcA19 GLU 53 HA 0.03 0.06 0.47 -0.75 4.29 4.10 2klcA19 GLU 53 HB2 -0.34 0.19 0.16 -0.04 2.09 2.06 2klcA19 GLU 53 HB3 0.14 -0.02 0.02 -0.04 1.99 2.09 2klcA19 GLU 53 HG2 0.00 0.17 0.11 -0.04 2.34 2.58 2klcA19 GLU 53 HG3 0.08 -0.06 0.03 -0.04 2.34 2.35 2klcA19 ILE 54 H -0.33 0.33 -0.23 -0.55 8.25 7.47 2klcA19 ILE 54 HA 0.30 0.05 0.38 -0.75 4.18 4.16 2klcA19 ILE 54 HB -0.17 0.14 0.07 -0.04 1.89 1.89 2klcA19 ILE 54 HG12 -0.84 -0.00 -0.07 -0.04 1.49 0.54 2klcA19 ILE 54 HG13 -1.16 0.21 -0.02 -0.04 1.21 0.19 2klcA19 ILE 54 HG23 0.10 0.00 -0.21 -0.04 0.93 0.78 2klcA19 ILE 54 HD13 -0.36 -0.02 -0.13 -0.04 0.88 0.32 2klcA19 SER 55 H -0.01 0.27 -0.42 -0.55 8.46 7.75 2klcA19 SER 55 HA 0.04 0.29 0.13 -0.75 4.49 4.20 2klcA19 SER 55 HB2 0.01 -0.16 -0.10 -0.04 3.95 3.66 2klcA19 SER 55 HB3 0.01 0.09 0.08 -0.04 3.93 4.07 2klcA19 LYS 56 H 0.02 0.32 -0.31 -0.55 8.42 7.89 2klcA19 LYS 56 HA -0.03 0.06 0.40 -0.75 4.32 4.00 2klcA19 LYS 56 HB2 -0.00 0.00 0.02 -0.04 1.87 1.85 2klcA19 LYS 56 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 2klcA19 LYS 56 HG2 0.04 0.11 0.06 -0.04 1.46 1.63 2klcA19 LYS 56 HG3 0.01 0.04 -0.11 -0.04 1.46 1.36 2klcA19 LYS 56 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 2klcA19 LYS 56 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2klcA19 LYS 56 HE2 0.06 -0.05 0.09 -0.04 2.99 3.04 2klcA19 LYS 56 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 2klcA19 ARG 57 H 0.04 0.25 -0.34 -0.55 8.46 7.86 2klcA19 ARG 57 HA -0.13 0.06 0.39 -0.75 4.34 3.90 2klcA19 ARG 57 HB2 0.00 0.09 0.16 -0.04 1.90 2.12 2klcA19 ARG 57 HB3 -0.45 -0.04 -0.04 -0.04 1.80 1.24 2klcA19 ARG 57 HG2 0.03 0.14 0.07 -0.04 1.67 1.87 2klcA19 ARG 57 HG3 -0.24 -0.07 -0.03 -0.04 1.67 1.29 2klcA19 ARG 57 HD2 -0.27 -0.01 0.01 -0.04 3.22 2.91 2klcA19 ARG 57 HD3 -0.13 0.01 -0.02 -0.04 3.22 3.04 2klcA19 PHE 58 H 0.14 0.54 -0.06 -0.55 8.34 8.42 2klcA19 PHE 58 HA -0.02 0.12 0.51 -0.75 4.62 4.48 2klcA19 PHE 58 HB2 -0.01 0.07 -0.07 -0.04 3.15 3.10 2klcA19 PHE 58 HB3 -0.01 -0.05 0.01 -0.04 3.06 2.96 2klcA19 PHE 58 HD2 0.04 0.09 -0.06 -0.04 7.28 7.30 2klcA19 PHE 58 HE2 0.13 -0.05 -0.21 -0.04 7.38 7.21 2klcA19 PHE 58 HZ 0.07 0.01 -0.15 -0.04 7.32 7.21 2klcA19 LYS 59 H 0.01 0.11 -0.84 -0.55 8.42 7.15 2klcA19 LYS 59 HA -0.08 0.04 0.20 -0.75 4.32 3.73 2klcA19 LYS 59 HB2 -0.00 0.08 -0.33 -0.04 1.87 1.58 2klcA19 LYS 59 HB3 -0.04 -0.05 0.06 -0.04 1.79 1.72 2klcA19 LYS 59 HG2 -0.04 0.10 -0.32 -0.04 1.46 1.16 2klcA19 LYS 59 HG3 -0.02 -0.10 -0.20 -0.04 1.46 1.10 2klcA19 LYS 59 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.57 2klcA19 LYS 59 HD3 -0.04 0.13 0.04 -0.04 1.68 1.77 2klcA19 LYS 59 HE2 -0.03 -0.11 0.01 -0.04 2.99 2.83 2klcA19 LYS 59 HE3 -0.04 0.05 0.02 -0.04 2.99 2.98 2klcA19 SER 60 H -0.02 0.37 -0.33 -0.55 8.46 7.93 2klcA19 SER 60 HA -0.11 0.07 0.78 -0.75 4.49 4.47 2klcA19 SER 60 HB2 0.02 -0.05 -0.12 -0.04 3.95 3.75 2klcA19 SER 60 HB3 -0.01 -0.05 -0.15 -0.04 3.93 3.68 2klcA19 HIS 61 H -0.09 0.13 0.06 -0.55 8.41 7.97 2klcA19 HIS 61 HA 0.01 0.09 0.16 -0.75 4.63 4.14 2klcA19 HIS 61 HB2 0.01 0.01 0.07 -0.04 3.26 3.30 2klcA19 HIS 61 HB3 0.01 -0.09 0.11 -0.04 3.20 3.18 2klcA19 HIS 61 HD2 0.01 -0.02 -0.04 -0.04 6.97 6.87 2klcA19 HIS 61 HE1 0.01 0.05 -0.01 -0.04 7.75 7.76 2klcA19 THR 62 H 0.12 0.13 0.15 -0.55 8.28 8.13 2klcA19 THR 62 HA 0.02 0.16 0.24 -0.75 4.39 4.05 2klcA19 THR 62 HB 0.01 0.04 -0.01 -0.04 4.32 4.33 2klcA19 THR 62 HG23 0.02 0.04 -0.05 -0.04 1.22 1.19 2klcA19 ASP 63 H 0.05 0.02 -0.12 -0.55 8.40 7.80 2klcA19 ASP 63 HA 0.01 0.11 0.44 -0.75 4.63 4.43 2klcA19 ASP 63 HB2 0.02 -0.04 0.01 -0.04 2.71 2.66 2klcA19 ASP 63 HB3 0.01 0.06 0.01 -0.04 2.70 2.74 2klcA19 GLN 64 H 0.04 0.22 -0.50 -0.55 8.47 7.69 2klcA19 GLN 64 HA 0.01 0.09 0.39 -0.75 4.36 4.11 2klcA19 GLN 64 HB2 0.02 0.21 -0.15 -0.04 2.15 2.19 2klcA19 GLN 64 HB3 0.01 -0.04 -0.08 -0.04 2.02 1.87 2klcA19 GLN 64 HG2 0.09 -0.14 -0.07 -0.04 2.40 2.23 2klcA19 GLN 64 HG3 0.08 -0.06 -0.01 -0.04 2.39 2.36 2klcA19 GLN 64 HE21 0.04 -0.00 0.04 -0.04 6.97 7.00 2klcA19 GLN 64 HE22 0.03 0.00 0.03 -0.04 7.69 7.71 2klcA19 LEU 65 H -0.00 0.30 -0.34 -0.55 8.37 7.79 2klcA19 LEU 65 HA -0.04 0.25 0.96 -0.75 4.35 4.77 2klcA19 LEU 65 HB2 -0.08 -0.07 -0.15 -0.04 1.64 1.29 2klcA19 LEU 65 HB3 -0.06 -0.03 -0.22 -0.04 1.64 1.28 2klcA19 LEU 65 HG -0.01 0.08 0.03 -0.04 1.64 1.70 2klcA19 LEU 65 HD13 -0.05 -0.03 -0.16 -0.04 0.93 0.66 2klcA19 LEU 65 HD23 -0.02 0.03 -0.21 -0.04 0.89 0.65 2klcA19 VAL 66 H -0.04 0.50 0.19 -0.55 8.24 8.35 2klcA19 VAL 66 HA -0.01 0.10 0.74 -0.75 4.13 4.20 2klcA19 VAL 66 HB -0.01 -0.01 -0.02 -0.04 2.12 2.04 2klcA19 VAL 66 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.76 2klcA19 VAL 66 HG23 -0.01 0.02 0.03 -0.04 0.95 0.95 2klcA19 LEU 67 H -0.00 0.20 0.13 -0.55 8.37 8.15 2klcA19 LEU 67 HA 0.02 0.21 0.86 -0.75 4.35 4.68 2klcA19 LEU 67 HB2 0.01 0.04 0.18 -0.04 1.64 1.83 2klcA19 LEU 67 HB3 0.03 0.02 0.03 -0.04 1.64 1.68 2klcA19 LEU 67 HG 0.00 -0.02 -0.05 -0.04 1.64 1.53 2klcA19 LEU 67 HD13 0.15 -0.02 -0.06 -0.04 0.93 0.96 2klcA19 LEU 67 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 2klcA19 ILE 68 H 0.08 0.76 0.30 -0.55 8.25 8.84 2klcA19 ILE 68 HA 0.02 0.20 0.87 -0.75 4.18 4.51 2klcA19 ILE 68 HB 0.04 -0.03 0.01 -0.04 1.89 1.86 2klcA19 ILE 68 HG12 -0.02 0.00 -0.16 -0.04 1.49 1.28 2klcA19 ILE 68 HG13 -0.00 0.02 -0.22 -0.04 1.21 0.97 2klcA19 ILE 68 HG23 -0.06 -0.01 -0.24 -0.04 0.93 0.58 2klcA19 ILE 68 HD13 0.01 -0.01 -0.30 -0.04 0.88 0.55 2klcA19 PHE 69 H 0.04 0.77 0.28 -0.55 8.34 8.88 2klcA19 PHE 69 HA 0.00 0.04 0.43 -0.75 4.62 4.33 2klcA19 PHE 69 HB2 -0.03 0.07 0.04 -0.04 3.15 3.19 2klcA19 PHE 69 HB3 -0.17 -0.02 -0.01 -0.04 3.06 2.82 2klcA19 PHE 69 HD2 0.10 -0.01 0.03 -0.04 7.28 7.36 2klcA19 PHE 69 HE2 0.06 0.14 0.06 -0.04 7.38 7.60 2klcA19 PHE 69 HZ 0.03 0.04 0.00 -0.04 7.32 7.35 2klcA19 ALA 70 H -0.82 0.21 0.16 -0.55 8.40 7.40 2klcA19 ALA 70 HA -0.29 0.08 0.33 -0.75 4.34 3.70 2klcA19 ALA 70 HB3 0.12 0.07 0.08 -0.04 1.41 1.65 2klcA19 GLY 71 H -0.17 0.01 -0.33 -0.55 8.43 7.39 2klcA19 GLY 71 HA2 -0.10 0.00 0.23 -0.51 4.01 3.63 2klcA19 GLY 71 HA3 -0.07 0.14 0.53 -0.51 4.01 4.10 2klcA19 LYS 72 H -0.02 0.30 -0.37 -0.55 8.42 7.78 2klcA19 LYS 72 HA -0.01 0.16 0.78 -0.75 4.32 4.50 2klcA19 LYS 72 HB2 0.03 -0.02 0.03 -0.04 1.87 1.86 2klcA19 LYS 72 HB3 0.02 0.06 -0.12 -0.04 1.79 1.71 2klcA19 LYS 72 HG2 0.12 -0.01 -0.07 -0.04 1.46 1.46 2klcA19 LYS 72 HG3 0.07 0.16 0.00 -0.04 1.46 1.66 2klcA19 LYS 72 HD2 0.08 -0.04 -0.16 -0.04 1.69 1.53 2klcA19 LYS 72 HD3 -0.03 -0.08 -0.70 -0.04 1.68 0.83 2klcA19 LYS 72 HE2 0.05 -0.11 -0.16 -0.04 2.99 2.72 2klcA19 LYS 72 HE3 0.04 0.04 -0.11 -0.04 2.99 2.93 2klcA19 ILE 73 H -0.00 0.15 0.11 -0.55 8.25 7.95 2klcA19 ILE 73 HA -0.01 0.23 0.95 -0.75 4.18 4.60 2klcA19 ILE 73 HB -0.00 0.09 0.00 -0.04 1.89 1.94 2klcA19 ILE 73 HG12 0.00 -0.06 -0.01 -0.04 1.49 1.38 2klcA19 ILE 73 HG13 -0.00 0.03 -0.01 -0.04 1.21 1.19 2klcA19 ILE 73 HG23 -0.01 0.00 -0.07 -0.04 0.93 0.81 2klcA19 ILE 73 HD13 0.00 -0.01 0.09 -0.04 0.88 0.92 2klcA19 LEU 74 H -0.03 0.49 0.10 -0.55 8.37 8.39 2klcA19 LEU 74 HA -0.07 -0.01 0.43 -0.75 4.35 3.95 2klcA19 LEU 74 HB2 -0.03 -0.05 0.11 -0.04 1.64 1.62 2klcA19 LEU 74 HB3 -0.10 -0.04 -0.06 -0.04 1.64 1.40 2klcA19 LEU 74 HG -0.06 0.01 -0.26 -0.04 1.64 1.29 2klcA19 LEU 74 HD13 -0.12 -0.02 -0.14 -0.04 0.93 0.62 2klcA19 LEU 74 HD23 -0.56 0.00 -0.14 -0.04 0.89 0.15 2klcA19 LYS 75 H 0.01 0.17 0.25 -0.55 8.42 8.30 2klcA19 LYS 75 HA 0.01 0.21 0.65 -0.75 4.32 4.44 2klcA19 LYS 75 HB2 0.02 -0.08 0.09 -0.04 1.87 1.87 2klcA19 LYS 75 HB3 0.01 -0.08 0.19 -0.04 1.79 1.87 2klcA19 LYS 75 HG2 0.01 0.22 0.09 -0.04 1.46 1.74 2klcA19 LYS 75 HG3 0.02 0.01 0.06 -0.04 1.46 1.50 2klcA19 LYS 75 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 2klcA19 LYS 75 HD3 0.01 0.04 -0.14 -0.04 1.68 1.55 2klcA19 LYS 75 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 2klcA19 LYS 75 HE3 0.01 0.04 0.00 -0.04 2.99 3.00 2klcA19 ASP 76 H 0.01 0.22 0.14 -0.55 8.40 8.23 2klcA19 ASP 76 HA 0.02 -0.05 0.43 -0.75 4.63 4.27 2klcA19 ASP 76 HB2 0.02 0.00 0.10 -0.04 2.71 2.78 2klcA19 ASP 76 HB3 0.01 0.07 0.12 -0.04 2.70 2.86 2klcA19 GLN 77 H 0.02 0.03 -0.21 -0.55 8.47 7.76 2klcA19 GLN 77 HA 0.02 0.11 0.44 -0.75 4.36 4.18 2klcA19 GLN 77 HB2 0.02 0.06 0.07 -0.04 2.15 2.25 2klcA19 GLN 77 HB3 0.02 -0.00 0.07 -0.04 2.02 2.06 2klcA19 GLN 77 HG2 0.02 -0.13 0.01 -0.04 2.40 2.27 2klcA19 GLN 77 HG3 0.04 0.05 -0.22 -0.04 2.39 2.22 2klcA19 GLN 77 HE21 0.03 0.00 -0.07 -0.04 6.97 6.89 2klcA19 GLN 77 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 2klcA19 ASP 78 H 0.04 0.14 -0.51 -0.55 8.40 7.52 2klcA19 ASP 78 HA 0.09 0.15 0.72 -0.75 4.63 4.84 2klcA19 ASP 78 HB2 0.05 0.10 0.01 -0.04 2.71 2.82 2klcA19 ASP 78 HB3 0.25 0.04 -0.03 -0.04 2.70 2.92 2klcA19 THR 79 H 0.09 0.27 0.14 -0.55 8.28 8.23 2klcA19 THR 79 HA -0.00 -0.06 0.73 -0.75 4.39 4.30 2klcA19 THR 79 HB -0.03 0.03 0.05 -0.04 4.32 4.34 2klcA19 THR 79 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 2klcA19 LEU 80 H -0.12 0.19 0.02 -0.55 8.37 7.92 2klcA19 LEU 80 HA -0.15 0.11 0.29 -0.75 4.35 3.84 2klcA19 LEU 80 HB2 -0.38 0.08 -0.03 -0.04 1.64 1.26 2klcA19 LEU 80 HB3 -0.34 -0.00 0.00 -0.04 1.64 1.26 2klcA19 LEU 80 HG -0.35 0.10 -0.08 -0.04 1.64 1.28 2klcA19 LEU 80 HD13 -1.15 0.01 -0.13 -0.04 0.93 -0.38 2klcA19 LEU 80 HD23 -0.31 -0.05 -0.07 -0.04 0.89 0.41 2klcA19 SER 81 H -0.15 0.09 -0.14 -0.55 8.46 7.72 2klcA19 SER 81 HA -0.38 0.30 0.34 -0.75 4.49 4.00 2klcA19 SER 81 HB2 -0.05 -0.03 0.08 -0.04 3.95 3.91 2klcA19 SER 81 HB3 -0.02 0.02 0.02 -0.04 3.93 3.91 2klcA19 GLN 82 H -0.05 0.04 -0.29 -0.55 8.47 7.62 2klcA19 GLN 82 HA -0.04 0.13 0.53 -0.75 4.36 4.23 2klcA19 GLN 82 HB2 -0.04 -0.00 0.09 -0.04 2.15 2.16 2klcA19 GLN 82 HB3 -0.05 0.01 0.12 -0.04 2.02 2.06 2klcA19 GLN 82 HG2 -0.20 0.02 -0.13 -0.04 2.40 2.05 2klcA19 GLN 82 HG3 -0.08 0.03 0.08 -0.04 2.39 2.37 2klcA19 GLN 82 HE21 -0.03 0.01 0.03 -0.04 6.97 6.94 2klcA19 GLN 82 HE22 -0.03 0.01 0.02 -0.04 7.69 7.65 2klcA19 HIS 83 H -0.02 0.23 -0.35 -0.55 8.41 7.73 2klcA19 HIS 83 HA 0.02 0.11 0.51 -0.75 4.63 4.51 2klcA19 HIS 83 HB2 -0.21 0.06 0.10 -0.04 3.26 3.17 2klcA19 HIS 83 HB3 -0.07 -0.04 0.05 -0.04 3.20 3.10 2klcA19 HIS 83 HD2 -0.04 0.15 -0.11 -0.04 6.97 6.93 2klcA19 HIS 83 HE1 0.06 0.03 -0.07 -0.04 7.75 7.72 2klcA19 GLY 84 H -0.16 0.21 -0.80 -0.55 8.43 7.13 2klcA19 GLY 84 HA2 -0.16 0.06 0.20 -0.51 4.01 3.60 2klcA19 GLY 84 HA3 -0.01 0.06 0.43 -0.51 4.01 3.98 2klcA19 ILE 85 H -0.45 0.34 -0.13 -0.55 8.25 7.46 2klcA19 ILE 85 HA -0.33 0.12 0.75 -0.75 4.18 3.97 2klcA19 ILE 85 HB -0.42 -0.11 -0.10 -0.04 1.89 1.22 2klcA19 ILE 85 HG12 -1.25 0.05 -0.16 -0.04 1.49 0.09 2klcA19 ILE 85 HG13 -0.91 0.06 -0.33 -0.04 1.21 -0.01 2klcA19 ILE 85 HG23 -0.26 -0.01 -0.26 -0.04 0.93 0.36 2klcA19 ILE 85 HD13 -0.61 -0.05 -0.05 -0.04 0.88 0.13 2klcA19 HIS 86 H -0.12 0.23 -0.04 -0.55 8.41 7.93 2klcA19 HIS 86 HA -0.07 0.12 0.64 -0.75 4.63 4.57 2klcA19 HIS 86 HB2 -0.02 0.11 -0.03 -0.04 3.26 3.27 2klcA19 HIS 86 HB3 -0.03 -0.13 0.13 -0.04 3.20 3.13 2klcA19 HIS 86 HD2 -0.06 -0.06 0.02 -0.04 6.97 6.83 2klcA19 HIS 86 HE1 -0.03 0.04 -0.03 -0.04 7.75 7.68 2klcA19 ASP 87 H 0.11 0.11 0.08 -0.55 8.40 8.15 2klcA19 ASP 87 HA 0.04 0.20 0.48 -0.75 4.63 4.60 2klcA19 ASP 87 HB2 0.03 0.09 0.16 -0.04 2.71 2.95 2klcA19 ASP 87 HB3 0.04 -0.11 0.21 -0.04 2.70 2.80 2klcA19 GLY 88 H 0.04 0.50 0.36 -0.55 8.43 8.79 2klcA19 GLY 88 HA2 0.03 -0.01 0.39 -0.51 4.01 3.92 2klcA19 GLY 88 HA3 0.03 0.10 0.60 -0.51 4.01 4.23 2klcA19 LEU 89 H 0.03 0.32 -0.30 -0.55 8.37 7.86 2klcA19 LEU 89 HA 0.04 0.12 0.71 -0.75 4.35 4.46 2klcA19 LEU 89 HB2 -0.05 0.15 0.09 -0.04 1.64 1.79 2klcA19 LEU 89 HB3 -0.03 0.01 0.03 -0.04 1.64 1.60 2klcA19 LEU 89 HG -0.04 0.08 0.16 -0.04 1.64 1.80 2klcA19 LEU 89 HD13 0.09 0.02 0.05 -0.04 0.93 1.05 2klcA19 LEU 89 HD23 0.06 -0.04 -0.23 -0.04 0.89 0.63 2klcA19 THR 90 H 0.06 0.19 0.18 -0.55 8.28 8.15 2klcA19 THR 90 HA 0.04 0.41 1.00 -0.75 4.39 5.08 2klcA19 THR 90 HB -0.01 -0.04 0.08 -0.04 4.32 4.31 2klcA19 THR 90 HG23 -0.04 0.01 -0.18 -0.04 1.22 0.97 2klcA19 VAL 91 H 0.05 0.60 0.33 -0.55 8.24 8.67 2klcA19 VAL 91 HA 0.17 0.10 0.82 -0.75 4.13 4.47 2klcA19 VAL 91 HB 0.10 -0.05 -0.02 -0.04 2.12 2.11 2klcA19 VAL 91 HG13 0.07 0.05 0.03 -0.04 0.97 1.09 2klcA19 VAL 91 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 2klcA19 HIS 92 H 0.31 0.29 0.34 -0.55 8.41 8.80 2klcA19 HIS 92 HA 0.04 0.22 0.88 -0.75 4.63 5.01 2klcA19 HIS 92 HB2 0.04 0.10 0.23 -0.04 3.26 3.59 2klcA19 HIS 92 HB3 0.02 0.01 0.09 -0.04 3.20 3.27 2klcA19 HIS 92 HD2 0.14 -0.01 0.15 -0.04 6.97 7.21 2klcA19 HIS 92 HE1 0.01 0.00 -0.02 -0.04 7.75 7.70 2klcA19 LEU 93 H 0.03 0.62 0.39 -0.55 8.37 8.86 2klcA19 LEU 93 HA 0.00 0.15 0.81 -0.75 4.35 4.56 2klcA19 LEU 93 HB2 -0.04 -0.04 -0.19 -0.04 1.64 1.34 2klcA19 LEU 93 HB3 -0.12 0.05 -0.14 -0.04 1.64 1.38 2klcA19 LEU 93 HG -0.16 -0.02 -0.41 -0.04 1.64 1.00 2klcA19 LEU 93 HD13 -0.07 0.05 -0.34 -0.04 0.93 0.53 2klcA19 LEU 93 HD23 -0.34 -0.01 -0.21 -0.04 0.89 0.29 2klcA19 VAL 94 H -0.03 0.61 0.21 -0.55 8.24 8.48 2klcA19 VAL 94 HA -0.04 0.12 0.96 -0.75 4.13 4.41 2klcA19 VAL 94 HB -0.02 0.00 0.15 -0.04 2.12 2.22 2klcA19 VAL 94 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 2klcA19 VAL 94 HG23 0.00 -0.01 -0.12 -0.04 0.95 0.79 2klcA19 ILE 95 H -0.08 0.17 0.13 -0.55 8.25 7.92 2klcA19 ILE 95 HA -0.05 0.32 0.93 -0.75 4.18 4.62 2klcA19 ILE 95 HB -0.09 -0.02 -0.01 -0.04 1.89 1.73 2klcA19 ILE 95 HG12 -0.17 0.00 -0.23 -0.04 1.49 1.06 2klcA19 ILE 95 HG13 -0.25 -0.07 -0.19 -0.04 1.21 0.66 2klcA19 ILE 95 HG23 -0.04 0.00 -0.29 -0.04 0.93 0.56 2klcA19 ILE 95 HD13 -0.40 0.02 -0.15 -0.04 0.88 0.31 2klcA19 LYS 96 H -0.02 0.67 0.12 -0.55 8.42 8.63 2klcA19 LYS 96 HA -0.01 0.18 0.89 -0.75 4.32 4.62 2klcA19 LYS 96 HB2 -0.01 -0.01 -0.02 -0.04 1.87 1.79 2klcA19 LYS 96 HB3 -0.00 0.04 0.22 -0.04 1.79 2.00 2klcA19 LYS 96 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 2klcA19 LYS 96 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 2klcA19 LYS 96 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 2klcA19 LYS 96 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.63 2klcA19 LYS 96 HE2 -0.00 0.06 0.03 -0.04 2.99 3.04 2klcA19 LYS 96 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 2klcA19 THR 97 H -0.01 0.28 -0.21 -0.55 8.28 7.80 2klcA19 THR 97 HA 0.01 0.14 0.48 -0.75 4.39 4.26 2klcA19 THR 97 HB 0.01 -0.01 0.09 -0.04 4.32 4.38 2klcA19 THR 97 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.08 2klcA19 GLN 98 H 0.01 0.31 0.16 -0.55 8.47 8.40 2klcA19 GLN 98 HA 0.01 0.08 0.48 -0.75 4.36 4.18 2klcA19 GLN 98 HB2 0.01 -0.01 0.08 -0.04 2.15 2.18 2klcA19 GLN 98 HB3 0.01 0.16 -0.07 -0.04 2.02 2.07 2klcA19 GLN 98 HG2 0.01 -0.06 -0.13 -0.04 2.40 2.18 2klcA19 GLN 98 HG3 0.01 0.03 -0.15 -0.04 2.39 2.23 2klcA19 GLN 98 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.86 2klcA19 GLN 98 HE22 0.01 0.00 -0.05 -0.04 7.69 7.60 2klcA19 ASN 99 H 0.01 0.18 0.11 -0.55 8.53 8.29 2klcA19 ASN 99 HA 0.01 0.05 0.26 -0.75 4.76 4.32 2klcA19 ASN 99 HB2 0.01 0.16 -0.01 -0.04 2.88 3.00 2klcA19 ASN 99 HB3 0.01 0.01 0.17 -0.04 2.79 2.93 2klcA19 ASN 99 HD21 0.01 -0.00 -0.35 -0.04 7.03 6.65 2klcA19 ASN 99 HD22 0.01 0.02 -0.07 -0.04 7.74 7.65 2klcA19 ARG 100 H 0.02 -0.10 -0.61 -0.55 8.46 7.22 2klcA19 ARG 100 HA 0.01 0.12 0.37 -0.75 4.34 4.08 2klcA19 ARG 100 HB2 0.02 0.16 -0.06 -0.04 1.90 1.98 2klcA19 ARG 100 HB3 0.01 0.00 -0.06 -0.04 1.80 1.72 2klcA19 ARG 100 HG2 0.03 -0.17 -0.12 -0.04 1.67 1.37 2klcA19 ARG 100 HG3 0.03 -0.06 0.01 -0.04 1.67 1.61 2klcA19 ARG 100 HD2 0.07 0.06 -0.08 -0.04 3.22 3.23 2klcA19 ARG 100 HD3 0.07 -0.10 -0.07 -0.04 3.22 3.08 2klcA19 PRO 101 HA -0.00 0.11 0.27 -0.51 4.44 4.31 2klcA19 PRO 101 HB2 -0.00 -0.02 0.08 -0.04 2.28 2.30 2klcA19 PRO 101 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 2klcA19 PRO 101 HG2 0.00 -0.01 0.09 -0.04 2.03 2.08 2klcA19 PRO 101 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 2klcA19 PRO 101 HD2 -0.00 0.10 0.19 -0.04 3.68 3.92 2klcA19 PRO 101 HD3 0.01 0.22 0.28 -0.04 3.65 4.12