============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 33 1.000 6.251 -0.086 -1.050 -99.200 -91.000 TYR 55 0.840 -6.063 -1.299 -13.606 -99.200 -91.000 TYR 76 0.840 1.843 9.699 -2.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1klpA19 MET 1 H 0.05 0.00 -0.03 -0.55 8.47 7.95 1klpA19 MET 1 HA 0.09 -0.10 0.20 -0.75 4.52 3.96 1klpA19 MET 1 HB3 0.04 -0.06 0.08 -0.04 2.03 2.05 1klpA19 MET 1 HG3 0.04 0.05 0.09 -0.04 2.56 2.70 1klpA19 MET 1 HE3 0.00 0.01 0.04 -0.04 2.10 2.10 1klpA19 MET 1 HB2 0.12 0.03 0.09 -0.04 2.15 2.35 1klpA19 MET 1 HG2 0.10 0.01 0.11 -0.04 2.63 2.80 1klpA19 PRO 2 HA 0.02 0.20 0.44 -0.51 4.44 4.59 1klpA19 PRO 2 HB3 0.00 0.09 0.07 -0.04 2.02 2.14 1klpA19 PRO 2 HG3 0.02 0.06 0.02 -0.04 2.03 2.10 1klpA19 PRO 2 HD3 0.05 0.08 0.13 -0.04 3.65 3.87 1klpA19 PRO 2 HB2 -0.01 -0.11 0.05 -0.04 2.28 2.16 1klpA19 PRO 2 HG2 0.02 -0.02 -0.04 -0.04 2.03 1.95 1klpA19 PRO 2 HD2 0.07 0.09 0.09 -0.04 3.68 3.88 1klpA19 VAL 3 H -0.10 0.18 0.02 -0.55 8.24 7.80 1klpA19 VAL 3 HA -0.25 0.11 0.76 -0.75 4.13 4.00 1klpA19 VAL 3 HB -0.66 0.11 -0.24 -0.04 2.12 1.28 1klpA19 VAL 3 HG13 -0.17 -0.01 0.02 -0.04 0.97 0.77 1klpA19 VAL 3 HG23 -0.68 -0.00 -0.08 -0.04 0.95 0.15 1klpA19 THR 4 H -0.04 0.15 0.03 -0.55 8.28 7.87 1klpA19 THR 4 HA -0.03 0.23 0.65 -0.75 4.39 4.49 1klpA19 THR 4 HB 0.00 -0.05 0.03 -0.04 4.32 4.26 1klpA19 THR 4 HG23 -0.00 0.03 0.11 -0.04 1.22 1.32 1klpA19 GLN 5 H -0.01 0.22 0.16 -0.55 8.47 8.29 1klpA19 GLN 5 HA -0.01 0.14 0.39 -0.75 4.36 4.13 1klpA19 GLN 5 HB3 -0.00 -0.06 0.21 -0.04 2.02 2.13 1klpA19 GLN 5 HG3 -0.00 -0.05 -0.21 -0.04 2.39 2.09 1klpA19 GLN 5 HE21 0.00 0.05 0.10 -0.04 6.97 7.07 1klpA19 GLN 5 HE22 0.00 0.06 0.05 -0.04 7.69 7.76 1klpA19 GLN 5 HB2 -0.00 0.09 0.17 -0.04 2.15 2.36 1klpA19 GLN 5 HG2 0.00 0.08 0.01 -0.04 2.40 2.45 1klpA19 GLU 6 H 0.00 0.21 0.03 -0.55 8.60 8.30 1klpA19 GLU 6 HA 0.01 0.09 0.34 -0.75 4.29 3.98 1klpA19 GLU 6 HB3 0.02 0.09 -0.04 -0.04 1.99 2.02 1klpA19 GLU 6 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1klpA19 GLU 6 HB2 0.01 -0.00 0.09 -0.04 2.09 2.14 1klpA19 GLU 6 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 1klpA19 GLU 7 H -0.00 0.03 -1.27 -0.55 8.60 6.82 1klpA19 GLU 7 HA 0.06 0.13 0.51 -0.75 4.29 4.23 1klpA19 GLU 7 HB3 -0.10 0.12 -0.05 -0.04 1.99 1.92 1klpA19 GLU 7 HG3 0.16 0.03 0.06 -0.04 2.34 2.54 1klpA19 GLU 7 HB2 -0.02 -0.21 0.06 -0.04 2.09 1.87 1klpA19 GLU 7 HG2 0.14 0.20 0.07 -0.04 2.34 2.71 1klpA19 ILE 8 H -0.02 0.59 0.14 -0.55 8.25 8.41 1klpA19 ILE 8 HA -0.00 0.14 0.73 -0.75 4.18 4.29 1klpA19 ILE 8 HB -0.02 -0.03 0.02 -0.04 1.89 1.82 1klpA19 ILE 8 HG13 -0.08 0.13 -0.08 -0.04 1.21 1.14 1klpA19 ILE 8 HG23 -0.01 0.01 0.01 -0.04 0.93 0.90 1klpA19 ILE 8 HD13 -0.05 -0.01 -0.03 -0.04 0.88 0.75 1klpA19 ILE 8 HG12 -0.11 0.03 -0.11 -0.04 1.49 1.26 1klpA19 ILE 9 H 0.00 0.18 -0.29 -0.55 8.25 7.60 1klpA19 ILE 9 HA 0.00 0.17 0.81 -0.75 4.18 4.40 1klpA19 ILE 9 HB 0.00 -0.11 -0.15 -0.04 1.89 1.59 1klpA19 ILE 9 HG13 -0.00 0.05 -0.19 -0.04 1.21 1.02 1klpA19 ILE 9 HG23 0.00 0.02 -0.12 -0.04 0.93 0.78 1klpA19 ILE 9 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 1klpA19 ILE 9 HG12 -0.00 0.02 -0.26 -0.04 1.49 1.21 1klpA19 ALA 10 H 0.01 0.46 0.02 -0.55 8.40 8.35 1klpA19 ALA 10 HA 0.01 0.19 0.75 -0.75 4.34 4.53 1klpA19 ALA 10 HB3 0.02 -0.04 0.12 -0.04 1.41 1.47 1klpA19 GLY 11 H 0.03 0.15 -0.07 -0.55 8.43 8.00 1klpA19 GLY 11 HA2 0.05 0.07 0.48 -0.51 4.01 4.09 1klpA19 GLY 11 HA3 0.08 0.30 0.41 -0.51 4.01 4.29 1klpA19 ILE 12 H 0.02 0.04 -0.52 -0.55 8.25 7.24 1klpA19 ILE 12 HA 0.02 0.12 0.52 -0.75 4.18 4.08 1klpA19 ILE 12 HB 0.00 0.25 -0.05 -0.04 1.89 2.05 1klpA19 ILE 12 HG13 0.01 -0.02 0.12 -0.04 1.21 1.28 1klpA19 ILE 12 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1klpA19 ILE 12 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 1klpA19 ILE 12 HG12 0.03 -0.01 -0.04 -0.04 1.49 1.42 1klpA19 ALA 13 H 0.00 0.27 -0.40 -0.55 8.40 7.72 1klpA19 ALA 13 HA -0.01 -0.05 0.31 -0.75 4.34 3.83 1klpA19 ALA 13 HB3 -0.00 0.02 0.21 -0.04 1.41 1.59 1klpA19 GLU 14 H 0.01 0.35 -0.61 -0.55 8.60 7.80 1klpA19 GLU 14 HA -0.00 0.02 0.34 -0.75 4.29 3.89 1klpA19 GLU 14 HB3 0.00 -0.02 -0.06 -0.04 1.99 1.88 1klpA19 GLU 14 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 1klpA19 GLU 14 HB2 0.01 0.15 0.08 -0.04 2.09 2.30 1klpA19 GLU 14 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 1klpA19 ILE 15 H 0.00 0.32 -0.19 -0.55 8.25 7.84 1klpA19 ILE 15 HA -0.00 0.06 0.45 -0.75 4.18 3.94 1klpA19 ILE 15 HB 0.00 0.06 0.27 -0.04 1.89 2.19 1klpA19 ILE 15 HG13 0.02 0.28 0.16 -0.04 1.21 1.63 1klpA19 ILE 15 HG23 -0.00 -0.04 0.00 -0.04 0.93 0.85 1klpA19 ILE 15 HD13 0.03 -0.02 0.03 -0.04 0.88 0.87 1klpA19 ILE 15 HG12 0.01 -0.03 0.05 -0.04 1.49 1.47 1klpA19 ILE 16 H -0.02 0.93 -0.08 -0.55 8.25 8.54 1klpA19 ILE 16 HA -0.04 -0.14 0.41 -0.75 4.18 3.66 1klpA19 ILE 16 HB -0.03 0.28 0.05 -0.04 1.89 2.16 1klpA19 ILE 16 HG13 -0.03 0.18 -0.33 -0.04 1.21 0.99 1klpA19 ILE 16 HG23 -0.04 -0.05 -0.05 -0.04 0.93 0.75 1klpA19 ILE 16 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.70 1klpA19 ILE 16 HG12 -0.06 -0.10 -0.03 -0.04 1.49 1.27 1klpA19 GLU 17 H -0.01 0.45 -0.65 -0.55 8.60 7.85 1klpA19 GLU 17 HA -0.01 -0.04 0.45 -0.75 4.29 3.94 1klpA19 GLU 17 HB3 -0.01 0.12 0.08 -0.04 1.99 2.14 1klpA19 GLU 17 HG3 -0.01 -0.12 -0.02 -0.04 2.34 2.15 1klpA19 GLU 17 HB2 -0.01 -0.03 0.01 -0.04 2.09 2.02 1klpA19 GLU 17 HG2 -0.01 -0.07 -0.01 -0.04 2.34 2.21 1klpA19 GLU 18 H -0.01 0.54 -0.58 -0.55 8.60 8.00 1klpA19 GLU 18 HA -0.01 0.21 0.95 -0.75 4.29 4.68 1klpA19 GLU 18 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 1klpA19 GLU 18 HG3 -0.00 -0.07 0.02 -0.04 2.34 2.25 1klpA19 GLU 18 HB2 -0.01 0.04 0.20 -0.04 2.09 2.28 1klpA19 GLU 18 HG2 -0.01 0.05 -0.29 -0.04 2.34 2.05 1klpA19 VAL 19 H -0.02 0.27 0.15 -0.55 8.24 8.10 1klpA19 VAL 19 HA -0.01 0.17 0.62 -0.75 4.13 4.15 1klpA19 VAL 19 HB -0.03 -0.15 0.16 -0.04 2.12 2.06 1klpA19 VAL 19 HG13 -0.02 0.03 0.08 -0.04 0.97 1.02 1klpA19 VAL 19 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.87 1klpA19 THR 20 H -0.03 0.12 0.20 -0.55 8.28 8.02 1klpA19 THR 20 HA -0.02 0.09 0.54 -0.75 4.39 4.24 1klpA19 THR 20 HB -0.03 0.03 0.09 -0.04 4.32 4.36 1klpA19 THR 20 HG23 -0.06 -0.06 0.03 -0.04 1.22 1.09 1klpA19 GLY 21 H -0.02 0.18 -0.32 -0.55 8.43 7.72 1klpA19 GLY 21 HA2 -0.01 0.30 -0.01 -0.51 4.01 3.78 1klpA19 GLY 21 HA3 -0.01 0.08 0.34 -0.51 4.01 3.90 1klpA19 ILE 22 H -0.02 0.13 -0.22 -0.55 8.25 7.59 1klpA19 ILE 22 HA -0.01 0.15 0.53 -0.75 4.18 4.10 1klpA19 ILE 22 HB -0.02 -0.05 -0.11 -0.04 1.89 1.67 1klpA19 ILE 22 HG13 -0.02 0.04 -0.30 -0.04 1.21 0.88 1klpA19 ILE 22 HG23 -0.02 0.04 0.01 -0.04 0.93 0.92 1klpA19 ILE 22 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.79 1klpA19 ILE 22 HG12 -0.02 0.06 -0.07 -0.04 1.49 1.42 1klpA19 GLU 23 H -0.01 0.07 0.11 -0.55 8.60 8.22 1klpA19 GLU 23 HA -0.01 0.23 0.46 -0.75 4.29 4.21 1klpA19 GLU 23 HB3 -0.01 -0.27 -0.02 -0.04 1.99 1.66 1klpA19 GLU 23 HG3 -0.01 0.08 0.04 -0.04 2.34 2.41 1klpA19 GLU 23 HB2 -0.01 0.03 0.14 -0.04 2.09 2.21 1klpA19 GLU 23 HG2 -0.00 0.05 0.09 -0.04 2.34 2.44 1klpA19 PRO 24 HA -0.01 0.17 0.39 -0.51 4.44 4.48 1klpA19 PRO 24 HB3 -0.00 0.08 -0.07 -0.04 2.02 1.98 1klpA19 PRO 24 HG3 -0.00 0.12 0.08 -0.04 2.03 2.19 1klpA19 PRO 24 HD3 -0.00 0.27 0.23 -0.04 3.65 4.10 1klpA19 PRO 24 HB2 -0.00 0.04 -0.04 -0.04 2.28 2.23 1klpA19 PRO 24 HG2 -0.00 -0.00 0.11 -0.04 2.03 2.09 1klpA19 PRO 24 HD2 -0.00 0.02 0.23 -0.04 3.68 3.88 1klpA19 SER 25 H -0.00 0.14 0.04 -0.55 8.46 8.09 1klpA19 SER 25 HA -0.00 0.13 0.38 -0.75 4.49 4.25 1klpA19 SER 25 HB3 -0.00 0.03 -0.10 -0.04 3.93 3.82 1klpA19 SER 25 HB2 -0.00 -0.03 0.10 -0.04 3.95 3.98 1klpA19 GLU 26 H -0.01 -0.09 -0.68 -0.55 8.60 7.28 1klpA19 GLU 26 HA -0.00 0.07 0.32 -0.75 4.29 3.92 1klpA19 GLU 26 HB3 -0.01 0.12 -0.03 -0.04 1.99 2.03 1klpA19 GLU 26 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.30 1klpA19 GLU 26 HB2 -0.01 -0.09 0.01 -0.04 2.09 1.96 1klpA19 GLU 26 HG2 -0.01 -0.01 -0.09 -0.04 2.34 2.19 1klpA19 ILE 27 H -0.01 0.29 -0.26 -0.55 8.25 7.73 1klpA19 ILE 27 HA -0.01 -0.11 0.42 -0.75 4.18 3.73 1klpA19 ILE 27 HB -0.01 0.17 0.22 -0.04 1.89 2.23 1klpA19 ILE 27 HG13 -0.03 -0.11 0.02 -0.04 1.21 1.04 1klpA19 ILE 27 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.75 1klpA19 ILE 27 HD13 -0.02 0.06 -0.08 -0.04 0.88 0.80 1klpA19 ILE 27 HG12 -0.03 0.02 0.00 -0.04 1.49 1.44 1klpA19 THR 28 H -0.01 0.04 0.30 -0.55 8.28 8.06 1klpA19 THR 28 HA -0.00 0.27 0.85 -0.75 4.39 4.76 1klpA19 THR 28 HB -0.00 -0.17 0.12 -0.04 4.32 4.23 1klpA19 THR 28 HG23 -0.00 0.08 -0.05 -0.04 1.22 1.20 1klpA19 PRO 29 HA 0.00 0.01 0.58 -0.51 4.44 4.53 1klpA19 PRO 29 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 1klpA19 PRO 29 HG3 0.00 0.03 0.08 -0.04 2.03 2.09 1klpA19 PRO 29 HD3 0.00 0.21 0.23 -0.04 3.65 4.05 1klpA19 PRO 29 HB2 0.00 0.10 0.16 -0.04 2.28 2.50 1klpA19 PRO 29 HG2 0.00 0.11 0.06 -0.04 2.03 2.16 1klpA19 PRO 29 HD2 0.00 0.16 0.21 -0.04 3.68 4.01 1klpA19 GLU 30 H 0.00 0.04 -0.56 -0.55 8.60 7.54 1klpA19 GLU 30 HA 0.00 0.20 0.73 -0.75 4.29 4.47 1klpA19 GLU 30 HB3 0.00 0.05 0.08 -0.04 1.99 2.08 1klpA19 GLU 30 HG3 0.00 0.04 0.00 -0.04 2.34 2.34 1klpA19 GLU 30 HB2 0.00 0.00 -0.00 -0.04 2.09 2.05 1klpA19 GLU 30 HG2 0.00 -0.09 -0.13 -0.04 2.34 2.08 1klpA19 LYS 31 H 0.01 0.25 -0.18 -0.55 8.42 7.93 1klpA19 LYS 31 HA 0.01 0.09 0.37 -0.75 4.32 4.03 1klpA19 LYS 31 HB3 0.00 -0.26 0.16 -0.04 1.79 1.66 1klpA19 LYS 31 HG3 -0.01 0.16 0.26 -0.04 1.46 1.83 1klpA19 LYS 31 HD3 -0.02 -0.22 0.03 -0.04 1.68 1.43 1klpA19 LYS 31 HE3 -0.01 0.14 -0.08 -0.04 2.99 3.00 1klpA19 LYS 31 HB2 0.01 0.03 0.14 -0.04 1.87 2.01 1klpA19 LYS 31 HG2 -0.00 -0.01 0.11 -0.04 1.46 1.52 1klpA19 LYS 31 HD2 -0.02 0.06 0.04 -0.04 1.69 1.72 1klpA19 LYS 31 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1klpA19 SER 32 H 0.03 -0.11 0.16 -0.55 8.46 7.99 1klpA19 SER 32 HA 0.05 0.35 1.03 -0.75 4.49 5.17 1klpA19 SER 32 HB3 0.04 -0.32 0.21 -0.04 3.93 3.82 1klpA19 SER 32 HB2 0.02 0.08 -0.01 -0.04 3.95 4.01 1klpA19 PHE 33 H 0.09 0.00 -0.02 -0.55 8.34 7.86 1klpA19 PHE 33 HA -0.02 0.02 0.33 -0.75 4.62 4.21 1klpA19 PHE 33 HB3 -0.02 0.06 0.29 -0.04 3.06 3.35 1klpA19 PHE 33 HD2 -0.03 -0.09 -0.23 -0.04 7.28 6.89 1klpA19 PHE 33 HE2 -0.02 -0.02 -0.11 -0.04 7.38 7.18 1klpA19 PHE 33 HZ -0.01 0.03 -0.09 -0.04 7.32 7.20 1klpA19 PHE 33 HB2 -0.03 0.30 -0.64 -0.04 3.15 2.73 1klpA19 VAL 34 H 0.12 0.31 -0.80 -0.55 8.24 7.32 1klpA19 VAL 34 HA 0.02 -0.05 0.83 -0.75 4.13 4.18 1klpA19 VAL 34 HB 0.12 0.15 -0.03 -0.04 2.12 2.33 1klpA19 VAL 34 HG13 0.04 0.02 -0.16 -0.04 0.97 0.83 1klpA19 VAL 34 HG23 0.07 -0.04 -0.04 -0.04 0.95 0.90 1klpA19 ASP 35 H 0.05 0.29 0.09 -0.55 8.40 8.29 1klpA19 ASP 35 HA 0.02 0.13 0.31 -0.75 4.63 4.32 1klpA19 ASP 35 HB3 0.02 -0.05 -0.01 -0.04 2.70 2.62 1klpA19 ASP 35 HB2 0.02 0.06 0.18 -0.04 2.71 2.94 1klpA19 ASP 36 H 0.02 -0.38 -0.82 -0.55 8.40 6.68 1klpA19 ASP 36 HA 0.00 0.34 0.87 -0.75 4.63 5.09 1klpA19 ASP 36 HB3 -0.00 -0.03 0.04 -0.04 2.70 2.66 1klpA19 ASP 36 HB2 0.01 -0.32 0.10 -0.04 2.71 2.46 1klpA19 LEU 37 H -0.01 -0.20 -0.13 -0.55 8.37 7.48 1klpA19 LEU 37 HA -0.03 0.09 0.32 -0.75 4.35 3.98 1klpA19 LEU 37 HB3 -0.08 -0.03 0.08 -0.04 1.64 1.56 1klpA19 LEU 37 HG -0.07 -0.22 0.03 -0.04 1.64 1.34 1klpA19 LEU 37 HD13 -0.25 0.04 0.09 -0.04 0.93 0.77 1klpA19 LEU 37 HD23 -0.07 0.02 0.03 -0.04 0.89 0.83 1klpA19 LEU 37 HB2 -0.06 0.11 -0.08 -0.04 1.64 1.57 1klpA19 ASP 38 H -0.01 0.14 -0.08 -0.55 8.40 7.90 1klpA19 ASP 38 HA 0.00 -0.01 0.23 -0.75 4.63 4.10 1klpA19 ASP 38 HB3 -0.01 0.06 0.21 -0.04 2.70 2.92 1klpA19 ASP 38 HB2 -0.01 0.27 -0.42 -0.04 2.71 2.51 1klpA19 ILE 39 H -0.03 -0.07 -0.45 -0.55 8.25 7.15 1klpA19 ILE 39 HA -0.02 0.26 0.71 -0.75 4.18 4.38 1klpA19 ILE 39 HB -0.04 0.10 -0.01 -0.04 1.89 1.89 1klpA19 ILE 39 HG13 -0.04 -0.07 0.06 -0.04 1.21 1.13 1klpA19 ILE 39 HG23 -0.08 -0.03 -0.03 -0.04 0.93 0.75 1klpA19 ILE 39 HD13 -0.02 -0.04 0.13 -0.04 0.88 0.91 1klpA19 ILE 39 HG12 -0.02 0.16 0.07 -0.04 1.49 1.66 1klpA19 ASP 40 H -0.01 -0.04 0.00 -0.55 8.40 7.80 1klpA19 ASP 40 HA 0.02 0.08 0.27 -0.75 4.63 4.25 1klpA19 ASP 40 HB3 0.00 -0.17 0.41 -0.04 2.70 2.90 1klpA19 ASP 40 HB2 0.00 0.18 -0.33 -0.04 2.71 2.51 1klpA19 SER 41 H 0.04 0.23 0.13 -0.55 8.46 8.31 1klpA19 SER 41 HA 0.05 0.15 0.61 -0.75 4.49 4.55 1klpA19 SER 41 HB3 0.14 0.05 0.04 -0.04 3.93 4.11 1klpA19 SER 41 HB2 0.13 0.05 0.10 -0.04 3.95 4.19 1klpA19 LEU 42 H 0.00 0.10 -0.34 -0.55 8.37 7.58 1klpA19 LEU 42 HA 0.01 0.16 0.48 -0.75 4.35 4.24 1klpA19 LEU 42 HB3 -0.01 0.06 0.06 -0.04 1.64 1.72 1klpA19 LEU 42 HG 0.01 -0.01 0.02 -0.04 1.64 1.62 1klpA19 LEU 42 HD13 0.01 0.02 0.03 -0.04 0.93 0.94 1klpA19 LEU 42 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 1klpA19 LEU 42 HB2 -0.00 0.05 0.16 -0.04 1.64 1.80 1klpA19 SER 43 H -0.02 0.26 -0.05 -0.55 8.46 8.10 1klpA19 SER 43 HA -0.02 0.15 0.39 -0.75 4.49 4.26 1klpA19 SER 43 HB3 -0.05 -0.02 -0.04 -0.04 3.93 3.77 1klpA19 SER 43 HB2 -0.03 0.12 0.06 -0.04 3.95 4.07 1klpA19 MET 44 H -0.09 0.25 -0.29 -0.55 8.47 7.79 1klpA19 MET 44 HA -0.17 -0.02 0.30 -0.75 4.52 3.88 1klpA19 MET 44 HB3 -0.41 0.03 -0.08 -0.04 2.03 1.53 1klpA19 MET 44 HG3 -0.35 0.20 0.13 -0.04 2.56 2.49 1klpA19 MET 44 HE3 -0.40 -0.01 0.00 -0.04 2.10 1.64 1klpA19 MET 44 HB2 -0.18 0.12 0.15 -0.04 2.15 2.20 1klpA19 MET 44 HG2 -0.31 -0.11 0.07 -0.04 2.63 2.23 1klpA19 VAL 45 H -0.02 0.27 -0.91 -0.55 8.24 7.03 1klpA19 VAL 45 HA 0.04 0.01 0.38 -0.75 4.13 3.81 1klpA19 VAL 45 HB 0.01 0.37 0.25 -0.04 2.12 2.71 1klpA19 VAL 45 HG13 0.01 -0.04 -0.11 -0.04 0.97 0.79 1klpA19 VAL 45 HG23 0.05 0.00 0.09 -0.04 0.95 1.04 1klpA19 GLU 46 H -0.02 0.41 -0.19 -0.55 8.60 8.26 1klpA19 GLU 46 HA 0.00 0.08 0.49 -0.75 4.29 4.11 1klpA19 GLU 46 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.91 1klpA19 GLU 46 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 1klpA19 GLU 46 HB2 -0.01 0.09 0.22 -0.04 2.09 2.35 1klpA19 GLU 46 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.28 1klpA19 ILE 47 H -0.03 0.45 0.01 -0.55 8.25 8.12 1klpA19 ILE 47 HA -0.01 0.02 0.29 -0.75 4.18 3.72 1klpA19 ILE 47 HB -0.08 0.09 0.10 -0.04 1.89 1.96 1klpA19 ILE 47 HG13 -0.04 0.01 -0.04 -0.04 1.21 1.10 1klpA19 ILE 47 HG23 -0.04 -0.00 -0.13 -0.04 0.93 0.71 1klpA19 ILE 47 HD13 -0.08 -0.01 -0.06 -0.04 0.88 0.68 1klpA19 ILE 47 HG12 -0.04 -0.02 -0.16 -0.04 1.49 1.23 1klpA19 ALA 48 H -0.01 0.42 -0.59 -0.55 8.40 7.68 1klpA19 ALA 48 HA 0.03 -0.02 0.55 -0.75 4.34 4.15 1klpA19 ALA 48 HB3 0.05 0.07 0.05 -0.04 1.41 1.54 1klpA19 VAL 49 H 0.02 0.51 0.06 -0.55 8.24 8.29 1klpA19 VAL 49 HA 0.02 -0.01 0.33 -0.75 4.13 3.73 1klpA19 VAL 49 HB 0.01 0.21 0.30 -0.04 2.12 2.61 1klpA19 VAL 49 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.85 1klpA19 VAL 49 HG23 0.02 -0.02 0.06 -0.04 0.95 0.96 1klpA19 GLN 50 H 0.02 0.35 -0.87 -0.55 8.47 7.42 1klpA19 GLN 50 HA 0.02 0.14 0.73 -0.75 4.36 4.50 1klpA19 GLN 50 HB3 0.02 -0.04 0.02 -0.04 2.02 1.97 1klpA19 GLN 50 HG3 0.01 0.17 -0.19 -0.04 2.39 2.33 1klpA19 GLN 50 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 1klpA19 GLN 50 HE22 0.00 0.00 -0.03 -0.04 7.69 7.63 1klpA19 GLN 50 HB2 0.02 0.09 0.13 -0.04 2.15 2.35 1klpA19 GLN 50 HG2 0.01 0.00 -0.12 -0.04 2.40 2.25 1klpA19 THR 51 H 0.03 0.61 0.24 -0.55 8.28 8.61 1klpA19 THR 51 HA 0.10 -0.00 0.44 -0.75 4.39 4.18 1klpA19 THR 51 HB 0.04 0.11 0.27 -0.04 4.32 4.71 1klpA19 THR 51 HG23 0.05 -0.03 -0.07 -0.04 1.22 1.13 1klpA19 GLU 52 H 0.05 1.06 -0.15 -0.55 8.60 9.00 1klpA19 GLU 52 HA 0.06 -0.16 0.54 -0.75 4.29 3.97 1klpA19 GLU 52 HB3 0.04 0.03 0.08 -0.04 1.99 2.10 1klpA19 GLU 52 HG3 0.05 -0.15 -0.07 -0.04 2.34 2.13 1klpA19 GLU 52 HB2 0.04 0.12 -0.09 -0.04 2.09 2.12 1klpA19 GLU 52 HG2 0.04 0.08 -0.09 -0.04 2.34 2.33 1klpA19 ASP 53 H 0.05 0.55 -0.76 -0.55 8.40 7.69 1klpA19 ASP 53 HA 0.03 0.19 0.95 -0.75 4.63 5.06 1klpA19 ASP 53 HB3 0.02 -0.08 0.12 -0.04 2.70 2.72 1klpA19 ASP 53 HB2 0.02 0.31 0.23 -0.04 2.71 3.23 1klpA19 LYS 54 H 0.03 0.77 0.27 -0.55 8.42 8.94 1klpA19 LYS 54 HA -0.02 0.01 0.35 -0.75 4.32 3.91 1klpA19 LYS 54 HB3 -0.04 -0.01 -0.03 -0.04 1.79 1.67 1klpA19 LYS 54 HG3 -0.00 0.00 0.06 -0.04 1.46 1.47 1klpA19 LYS 54 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 1klpA19 LYS 54 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 1klpA19 LYS 54 HB2 0.04 -0.02 0.01 -0.04 1.87 1.85 1klpA19 LYS 54 HG2 -0.03 0.00 0.05 -0.04 1.46 1.44 1klpA19 LYS 54 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1klpA19 LYS 54 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1klpA19 TYR 55 H 0.15 0.15 -0.31 -0.55 8.29 7.74 1klpA19 TYR 55 HA 0.01 0.18 0.85 -0.75 4.56 4.85 1klpA19 TYR 55 HB3 0.01 -0.05 -0.10 -0.04 2.98 2.80 1klpA19 TYR 55 HD2 0.01 0.01 -0.03 -0.04 7.15 7.10 1klpA19 TYR 55 HE2 0.01 0.07 -0.06 -0.04 6.85 6.82 1klpA19 TYR 55 HB2 0.01 0.06 0.15 -0.04 3.06 3.24 1klpA19 GLY 56 H 0.14 0.06 -0.13 -0.55 8.43 7.96 1klpA19 GLY 56 HA2 0.06 0.37 0.17 -0.51 4.01 4.10 1klpA19 GLY 56 HA3 0.07 0.15 0.76 -0.51 4.01 4.48 1klpA19 VAL 57 H 0.08 0.01 0.13 -0.55 8.24 7.91 1klpA19 VAL 57 HA 0.02 0.11 0.47 -0.75 4.13 3.98 1klpA19 VAL 57 HB -0.00 0.02 0.00 -0.04 2.12 2.10 1klpA19 VAL 57 HG13 -0.04 0.03 -0.07 -0.04 0.97 0.86 1klpA19 VAL 57 HG23 0.03 -0.02 -0.21 -0.04 0.95 0.72 1klpA19 LYS 58 H 0.02 0.18 0.15 -0.55 8.42 8.21 1klpA19 LYS 58 HA 0.03 0.14 0.88 -0.75 4.32 4.62 1klpA19 LYS 58 HB3 0.02 0.08 0.04 -0.04 1.79 1.89 1klpA19 LYS 58 HG3 0.01 -0.00 0.09 -0.04 1.46 1.52 1klpA19 LYS 58 HD3 0.01 0.05 0.07 -0.04 1.68 1.78 1klpA19 LYS 58 HE3 -0.00 0.06 0.15 -0.04 2.99 3.16 1klpA19 LYS 58 HB2 0.02 -0.05 0.04 -0.04 1.87 1.84 1klpA19 LYS 58 HG2 0.02 -0.03 0.29 -0.04 1.46 1.70 1klpA19 LYS 58 HD2 0.00 -0.01 0.06 -0.04 1.69 1.71 1klpA19 LYS 58 HE2 0.00 -0.07 0.15 -0.04 2.99 3.03 1klpA19 ILE 59 H 0.04 0.20 -0.06 -0.55 8.25 7.88 1klpA19 ILE 59 HA 0.07 0.16 0.61 -0.75 4.18 4.27 1klpA19 ILE 59 HB 0.06 -0.02 -0.01 -0.04 1.89 1.88 1klpA19 ILE 59 HG13 0.05 -0.15 -0.84 -0.04 1.21 0.23 1klpA19 ILE 59 HG23 0.07 -0.01 -0.07 -0.04 0.93 0.88 1klpA19 ILE 59 HD13 0.06 -0.02 -0.06 -0.04 0.88 0.82 1klpA19 ILE 59 HG12 0.08 0.24 -0.11 -0.04 1.49 1.67 1klpA19 PRO 60 HA 0.03 0.20 0.55 -0.51 4.44 4.71 1klpA19 PRO 60 HB3 0.02 0.13 0.12 -0.04 2.02 2.24 1klpA19 PRO 60 HG3 0.01 0.13 0.01 -0.04 2.03 2.15 1klpA19 PRO 60 HD3 0.03 0.15 -0.17 -0.04 3.65 3.62 1klpA19 PRO 60 HB2 0.02 -0.14 0.08 -0.04 2.28 2.20 1klpA19 PRO 60 HG2 0.02 0.01 -0.02 -0.04 2.03 2.00 1klpA19 PRO 60 HD2 0.04 0.14 0.03 -0.04 3.68 3.85 1klpA19 ASP 61 H 0.02 0.23 0.18 -0.55 8.40 8.28 1klpA19 ASP 61 HA 0.01 0.13 0.38 -0.75 4.63 4.39 1klpA19 ASP 61 HB3 0.01 0.06 -0.09 -0.04 2.70 2.64 1klpA19 ASP 61 HB2 0.01 -0.01 0.17 -0.04 2.71 2.84 1klpA19 GLU 62 H 0.01 0.10 -0.16 -0.55 8.60 8.00 1klpA19 GLU 62 HA 0.01 0.08 0.28 -0.75 4.29 3.91 1klpA19 GLU 62 HB3 0.00 0.07 0.02 -0.04 1.99 2.05 1klpA19 GLU 62 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1klpA19 GLU 62 HB2 0.01 -0.01 -0.03 -0.04 2.09 2.02 1klpA19 GLU 62 HG2 0.00 -0.00 0.04 -0.04 2.34 2.34 1klpA19 ASP 63 H 0.04 0.25 -0.88 -0.55 8.40 7.27 1klpA19 ASP 63 HA 0.12 0.21 0.98 -0.75 4.63 5.18 1klpA19 ASP 63 HB3 0.26 0.01 -0.12 -0.04 2.70 2.80 1klpA19 ASP 63 HB2 0.08 0.00 -0.01 -0.04 2.71 2.75 1klpA19 LEU 64 H 0.03 0.68 0.21 -0.55 8.37 8.74 1klpA19 LEU 64 HA -0.09 -0.01 0.31 -0.75 4.35 3.81 1klpA19 LEU 64 HB3 -0.02 -0.05 -0.02 -0.04 1.64 1.52 1klpA19 LEU 64 HG 0.05 -0.02 -0.05 -0.04 1.64 1.59 1klpA19 LEU 64 HD13 -0.17 0.00 -0.03 -0.04 0.93 0.70 1klpA19 LEU 64 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.83 1klpA19 LEU 64 HB2 0.01 0.13 -0.19 -0.04 1.64 1.56 1klpA19 ALA 65 H -0.01 0.37 -0.67 -0.55 8.40 7.54 1klpA19 ALA 65 HA -0.06 0.03 0.39 -0.75 4.34 3.95 1klpA19 ALA 65 HB3 -0.01 0.02 -0.04 -0.04 1.41 1.34 1klpA19 GLY 66 H 0.02 0.27 -0.16 -0.55 8.43 8.01 1klpA19 GLY 66 HA2 -0.02 0.05 0.49 -0.51 4.01 4.02 1klpA19 GLY 66 HA3 0.06 -0.04 0.28 -0.51 4.01 3.80 1klpA19 LEU 67 H -0.16 0.53 -0.03 -0.55 8.37 8.16 1klpA19 LEU 67 HA -0.47 -0.18 0.24 -0.75 4.35 3.18 1klpA19 LEU 67 HB3 -0.34 -0.08 -0.14 -0.04 1.64 1.04 1klpA19 LEU 67 HG -0.17 0.10 -0.26 -0.04 1.64 1.27 1klpA19 LEU 67 HD13 -0.04 -0.00 -0.07 -0.04 0.93 0.77 1klpA19 LEU 67 HD23 -1.19 -0.04 -0.33 -0.04 0.89 -0.71 1klpA19 LEU 67 HB2 -0.32 0.12 0.03 -0.04 1.64 1.42 1klpA19 ARG 68 H -0.22 -0.17 0.23 -0.55 8.46 7.75 1klpA19 ARG 68 HA -0.19 0.31 0.99 -0.75 4.34 4.69 1klpA19 ARG 68 HB3 -0.06 -0.08 -0.02 -0.04 1.80 1.61 1klpA19 ARG 68 HG3 -0.07 0.11 0.03 -0.04 1.67 1.70 1klpA19 ARG 68 HD3 -0.02 -0.07 0.04 -0.04 3.22 3.13 1klpA19 ARG 68 HB2 -0.10 0.01 0.15 -0.04 1.90 1.92 1klpA19 ARG 68 HG2 -0.09 0.05 0.11 -0.04 1.67 1.71 1klpA19 ARG 68 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.15 1klpA19 THR 69 H -0.10 -0.04 0.17 -0.55 8.28 7.76 1klpA19 THR 69 HA 0.07 0.16 0.65 -0.75 4.39 4.51 1klpA19 THR 69 HB 0.01 0.16 0.13 -0.04 4.32 4.58 1klpA19 THR 69 HG23 -0.00 0.06 -0.21 -0.04 1.22 1.02 1klpA19 VAL 70 H 0.04 0.32 0.04 -0.55 8.24 8.09 1klpA19 VAL 70 HA 0.04 0.12 0.36 -0.75 4.13 3.90 1klpA19 VAL 70 HB 0.01 -0.02 0.18 -0.04 2.12 2.25 1klpA19 VAL 70 HG13 0.01 0.02 -0.09 -0.04 0.97 0.86 1klpA19 VAL 70 HG23 0.02 0.02 0.06 -0.04 0.95 1.01 1klpA19 GLY 71 H -0.00 0.36 0.05 -0.55 8.43 8.29 1klpA19 GLY 71 HA2 -0.00 0.03 0.41 -0.51 4.01 3.94 1klpA19 GLY 71 HA3 -0.01 0.42 0.22 -0.51 4.01 4.13 1klpA19 ASP 72 H -0.07 0.17 -0.83 -0.55 8.40 7.13 1klpA19 ASP 72 HA -0.09 0.03 0.67 -0.75 4.63 4.49 1klpA19 ASP 72 HB3 -0.35 0.06 0.05 -0.04 2.70 2.42 1klpA19 ASP 72 HB2 -0.15 -0.10 0.08 -0.04 2.71 2.50 1klpA19 VAL 73 H -0.09 0.47 0.19 -0.55 8.24 8.26 1klpA19 VAL 73 HA -0.13 0.09 0.45 -0.75 4.13 3.79 1klpA19 VAL 73 HB 0.05 -0.06 0.05 -0.04 2.12 2.12 1klpA19 VAL 73 HG13 0.11 0.01 -0.00 -0.04 0.97 1.04 1klpA19 VAL 73 HG23 0.01 -0.06 -0.25 -0.04 0.95 0.61 1klpA19 VAL 74 H -0.02 0.30 -0.47 -0.55 8.24 7.49 1klpA19 VAL 74 HA 0.01 0.21 0.76 -0.75 4.13 4.35 1klpA19 VAL 74 HB 0.00 -0.05 0.04 -0.04 2.12 2.08 1klpA19 VAL 74 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 1klpA19 VAL 74 HG23 -0.00 -0.00 -0.23 -0.04 0.95 0.67 1klpA19 ALA 75 H 0.03 0.47 0.10 -0.55 8.40 8.45 1klpA19 ALA 75 HA 0.04 -0.07 0.47 -0.75 4.34 4.03 1klpA19 ALA 75 HB3 0.09 0.11 0.32 -0.04 1.41 1.88 1klpA19 TYR 76 H 0.32 0.42 -0.09 -0.55 8.29 8.38 1klpA19 TYR 76 HA -0.01 0.04 0.27 -0.75 4.56 4.10 1klpA19 TYR 76 HB3 -0.01 0.03 -0.08 -0.04 2.98 2.88 1klpA19 TYR 76 HD2 -0.02 -0.10 0.04 -0.04 7.15 7.03 1klpA19 TYR 76 HE2 -0.03 0.02 0.04 -0.04 6.85 6.84 1klpA19 TYR 76 HB2 -0.01 0.12 0.02 -0.04 3.06 3.15 1klpA19 ILE 77 H 0.09 0.28 -1.09 -0.55 8.25 6.98 1klpA19 ILE 77 HA 0.03 0.13 0.58 -0.75 4.18 4.17 1klpA19 ILE 77 HB -0.01 0.04 0.23 -0.04 1.89 2.11 1klpA19 ILE 77 HG13 0.04 0.04 0.03 -0.04 1.21 1.27 1klpA19 ILE 77 HG23 -0.04 -0.04 -0.02 -0.04 0.93 0.79 1klpA19 ILE 77 HD13 -0.01 -0.03 0.03 -0.04 0.88 0.83 1klpA19 ILE 77 HG12 0.05 -0.02 -0.09 -0.04 1.49 1.39 1klpA19 GLN 78 H 0.01 0.23 0.19 -0.55 8.47 8.35 1klpA19 GLN 78 HA -0.01 0.15 0.66 -0.75 4.36 4.40 1klpA19 GLN 78 HB3 -0.01 -0.02 -0.01 -0.04 2.02 1.94 1klpA19 GLN 78 HG3 -0.04 0.12 0.10 -0.04 2.39 2.53 1klpA19 GLN 78 HE21 -0.01 -0.04 -0.06 -0.04 6.97 6.81 1klpA19 GLN 78 HE22 -0.02 0.06 -0.02 -0.04 7.69 7.67 1klpA19 GLN 78 HB2 -0.00 -0.09 0.19 -0.04 2.15 2.20 1klpA19 GLN 78 HG2 -0.03 0.02 0.01 -0.04 2.40 2.35 1klpA19 LYS 79 H 0.02 0.02 0.20 -0.55 8.42 8.11 1klpA19 LYS 79 HA 0.00 -0.11 0.21 -0.75 4.32 3.66 1klpA19 LYS 79 HB3 0.02 0.13 -0.11 -0.04 1.79 1.79 1klpA19 LYS 79 HG3 0.04 -0.10 0.00 -0.04 1.46 1.36 1klpA19 LYS 79 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1klpA19 LYS 79 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1klpA19 LYS 79 HB2 0.05 -0.04 -0.23 -0.04 1.87 1.62 1klpA19 LYS 79 HG2 0.03 -0.08 0.16 -0.04 1.46 1.53 1klpA19 LYS 79 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1klpA19 LYS 79 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.84 1klpA19 LEU 80 H -0.00 0.23 -0.90 -0.55 8.37 7.15 1klpA19 LEU 80 HA -0.07 0.10 0.37 -0.75 4.35 4.00 1klpA19 LEU 80 HB3 -0.04 0.14 0.12 -0.04 1.64 1.82 1klpA19 LEU 80 HG -0.13 -0.03 0.03 -0.04 1.64 1.47 1klpA19 LEU 80 HD13 -0.06 -0.00 -0.19 -0.04 0.93 0.63 1klpA19 LEU 80 HD23 -0.22 -0.03 -0.02 -0.04 0.89 0.58 1klpA19 LEU 80 HB2 -0.09 -0.15 0.09 -0.04 1.64 1.45 1klpA19 GLU 81 H -0.01 0.39 -0.03 -0.55 8.60 8.39 1klpA19 GLU 81 HA -0.01 -0.05 0.34 -0.75 4.29 3.82 1klpA19 GLU 81 HB3 -0.01 0.34 0.36 -0.04 1.99 2.64 1klpA19 GLU 81 HG3 -0.01 -0.04 -0.38 -0.04 2.34 1.87 1klpA19 GLU 81 HB2 -0.01 -0.09 0.17 -0.04 2.09 2.12 1klpA19 GLU 81 HG2 -0.01 0.11 0.00 -0.04 2.34 2.41 1klpA19 GLU 82 H -0.01 0.41 -1.06 -0.55 8.60 7.38 1klpA19 GLU 82 HA -0.01 0.11 0.87 -0.75 4.29 4.51 1klpA19 GLU 82 HB3 -0.01 -0.10 0.03 -0.04 1.99 1.88 1klpA19 GLU 82 HG3 -0.01 -0.07 -0.16 -0.04 2.34 2.06 1klpA19 GLU 82 HB2 -0.01 -0.06 -0.03 -0.04 2.09 1.96 1klpA19 GLU 82 HG2 -0.01 0.08 -0.25 -0.04 2.34 2.12 1klpA19 GLU 83 H -0.01 -0.07 0.03 -0.55 8.60 8.00 1klpA19 GLU 83 HA -0.02 0.21 0.65 -0.75 4.29 4.37 1klpA19 GLU 83 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.89 1klpA19 GLU 83 HG3 -0.01 -0.10 -0.58 -0.04 2.34 1.61 1klpA19 GLU 83 HB2 -0.01 -0.23 0.08 -0.04 2.09 1.89 1klpA19 GLU 83 HG2 -0.01 0.27 0.11 -0.04 2.34 2.67 1klpA19 ASN 84 H -0.01 0.06 0.12 -0.55 8.53 8.15 1klpA19 ASN 84 HA -0.00 -0.00 0.35 -0.75 4.76 4.35 1klpA19 ASN 84 HB3 -0.00 0.27 0.35 -0.04 2.79 3.36 1klpA19 ASN 84 HD21 0.03 0.40 -0.48 -0.04 7.03 6.94 1klpA19 ASN 84 HD22 0.03 -0.07 -0.35 -0.04 7.74 7.31 1klpA19 ASN 84 HB2 0.00 -0.03 -0.21 -0.04 2.88 2.60 1klpA19 PRO 85 HA -0.01 0.18 0.37 -0.51 4.44 4.48 1klpA19 PRO 85 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 1klpA19 PRO 85 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 1klpA19 PRO 85 HD3 -0.00 -0.04 0.16 -0.04 3.65 3.72 1klpA19 PRO 85 HB2 -0.00 0.04 0.20 -0.04 2.28 2.47 1klpA19 PRO 85 HG2 -0.00 0.04 0.04 -0.04 2.03 2.07 1klpA19 PRO 85 HD2 -0.00 0.08 0.08 -0.04 3.68 3.80 1klpA19 GLU 86 H 0.00 0.59 -0.59 -0.55 8.60 8.06 1klpA19 GLU 86 HA 0.00 0.20 0.72 -0.75 4.29 4.47 1klpA19 GLU 86 HB3 0.01 -0.16 -0.02 -0.04 1.99 1.78 1klpA19 GLU 86 HG3 0.01 -0.02 -0.22 -0.04 2.34 2.07 1klpA19 GLU 86 HB2 0.00 0.02 -0.30 -0.04 2.09 1.77 1klpA19 GLU 86 HG2 0.01 0.02 -0.11 -0.04 2.34 2.21 1klpA19 ALA 87 H 0.02 0.07 -0.06 -0.55 8.40 7.88 1klpA19 ALA 87 HA 0.03 0.10 0.44 -0.75 4.34 4.16 1klpA19 ALA 87 HB3 0.03 0.08 0.04 -0.04 1.41 1.51 1klpA19 ALA 88 H 0.03 0.34 0.18 -0.55 8.40 8.41 1klpA19 ALA 88 HA 0.06 0.11 0.42 -0.75 4.34 4.17 1klpA19 ALA 88 HB3 0.12 0.01 -0.02 -0.04 1.41 1.48 1klpA19 GLN 89 H 0.03 0.39 0.23 -0.55 8.47 8.58 1klpA19 GLN 89 HA 0.01 0.23 0.73 -0.75 4.36 4.58 1klpA19 GLN 89 HB3 0.01 -0.00 0.33 -0.04 2.02 2.31 1klpA19 GLN 89 HG3 0.01 -0.05 0.09 -0.04 2.39 2.40 1klpA19 GLN 89 HE21 0.00 -0.03 0.05 -0.04 6.97 6.95 1klpA19 GLN 89 HE22 0.01 0.09 0.04 -0.04 7.69 7.78 1klpA19 GLN 89 HB2 0.01 0.11 0.41 -0.04 2.15 2.65 1klpA19 GLN 89 HG2 0.01 0.07 -0.01 -0.04 2.40 2.43 1klpA19 ALA 90 H 0.01 0.25 -0.76 -0.55 8.40 7.36 1klpA19 ALA 90 HA 0.00 0.15 0.51 -0.75 4.34 4.25 1klpA19 ALA 90 HB3 -0.01 -0.01 -0.10 -0.04 1.41 1.25 1klpA19 LEU 91 H 0.01 -0.01 -0.02 -0.55 8.37 7.81 1klpA19 LEU 91 HA 0.01 -0.06 0.33 -0.75 4.35 3.87 1klpA19 LEU 91 HB3 0.02 0.16 0.02 -0.04 1.64 1.80 1klpA19 LEU 91 HG 0.03 0.37 -0.00 -0.04 1.64 2.00 1klpA19 LEU 91 HD13 0.01 -0.13 -0.27 -0.04 0.93 0.50 1klpA19 LEU 91 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 1klpA19 LEU 91 HB2 0.03 -0.18 0.09 -0.04 1.64 1.53 1klpA19 ARG 92 H 0.01 -0.01 0.13 -0.55 8.46 8.04 1klpA19 ARG 92 HA 0.01 0.12 0.47 -0.75 4.34 4.18 1klpA19 ARG 92 HB3 0.00 0.21 -0.01 -0.04 1.80 1.96 1klpA19 ARG 92 HG3 0.00 -0.04 0.08 -0.04 1.67 1.67 1klpA19 ARG 92 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 1klpA19 ARG 92 HB2 0.00 0.01 0.22 -0.04 1.90 2.09 1klpA19 ARG 92 HG2 0.00 -0.16 -0.02 -0.04 1.67 1.45 1klpA19 ARG 92 HD2 0.00 0.10 -0.01 -0.04 3.22 3.27 1klpA19 ALA 93 H 0.01 0.19 0.01 -0.55 8.40 8.06 1klpA19 ALA 93 HA 0.00 0.12 0.45 -0.75 4.34 4.16 1klpA19 ALA 93 HB3 0.00 0.06 0.07 -0.04 1.41 1.50 1klpA19 LYS 94 H 0.01 0.08 0.09 -0.55 8.42 8.04 1klpA19 LYS 94 HA 0.01 0.29 0.94 -0.75 4.32 4.80 1klpA19 LYS 94 HB3 0.01 -0.06 -0.07 -0.04 1.79 1.63 1klpA19 LYS 94 HG3 0.00 0.12 0.16 -0.04 1.46 1.70 1klpA19 LYS 94 HD3 0.00 0.04 0.04 -0.04 1.68 1.73 1klpA19 LYS 94 HE3 0.00 -0.09 0.06 -0.04 2.99 2.93 1klpA19 LYS 94 HB2 0.00 0.08 0.00 -0.04 1.87 1.92 1klpA19 LYS 94 HG2 0.00 -0.22 0.14 -0.04 1.46 1.35 1klpA19 LYS 94 HD2 0.00 0.07 -0.00 -0.04 1.69 1.72 1klpA19 LYS 94 HE2 0.00 0.04 0.03 -0.04 2.99 3.02 1klpA19 ILE 95 H 0.01 0.06 0.14 -0.55 8.25 7.91 1klpA19 ILE 95 HA 0.02 0.22 0.78 -0.75 4.18 4.44 1klpA19 ILE 95 HB 0.01 -0.13 0.19 -0.04 1.89 1.92 1klpA19 ILE 95 HG13 0.00 0.01 0.02 -0.04 1.21 1.20 1klpA19 ILE 95 HG23 0.01 0.02 -0.07 -0.04 0.93 0.86 1klpA19 ILE 95 HD13 0.01 0.02 -0.05 -0.04 0.88 0.82 1klpA19 ILE 95 HG12 0.01 -0.08 -0.01 -0.04 1.49 1.36 1klpA19 GLU 96 H 0.01 0.03 0.14 -0.55 8.60 8.23 1klpA19 GLU 96 HA 0.04 0.23 0.74 -0.75 4.29 4.54 1klpA19 GLU 96 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 1klpA19 GLU 96 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 1klpA19 GLU 96 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 1klpA19 GLU 96 HG2 0.05 0.03 0.04 -0.04 2.34 2.42 1klpA19 SER 97 H 0.01 -0.05 -0.01 -0.55 8.46 7.85 1klpA19 SER 97 HA 0.00 0.13 0.40 -0.75 4.49 4.27 1klpA19 SER 97 HB3 0.00 0.10 0.12 -0.04 3.93 4.11 1klpA19 SER 97 HB2 0.00 -0.13 0.15 -0.04 3.95 3.94 1klpA19 GLU 98 H 0.00 0.54 0.28 -0.55 8.60 8.88 1klpA19 GLU 98 HA 0.00 -0.07 0.14 -0.75 4.29 3.61 1klpA19 GLU 98 HB3 -0.01 0.06 -0.14 -0.04 1.99 1.86 1klpA19 GLU 98 HG3 -0.02 0.09 0.06 -0.04 2.34 2.43 1klpA19 GLU 98 HB2 -0.01 0.03 0.06 -0.04 2.09 2.13 1klpA19 GLU 98 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 1klpA19 ASN 99 H 0.00 0.01 0.06 -0.55 8.53 8.05 1klpA19 ASN 99 HA 0.00 0.04 0.36 -0.75 4.76 4.41 1klpA19 ASN 99 HB3 0.00 -0.02 0.08 -0.04 2.79 2.81 1klpA19 ASN 99 HD21 0.00 0.02 -0.17 -0.04 7.03 6.84 1klpA19 ASN 99 HD22 -0.00 0.02 -0.06 -0.04 7.74 7.66 1klpA19 ASN 99 HB2 0.00 -0.02 -0.06 -0.04 2.88 2.76 1klpA19 PRO 100 HA -0.00 0.13 0.47 -0.51 4.44 4.53 1klpA19 PRO 100 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1klpA19 PRO 100 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1klpA19 PRO 100 HD3 0.00 0.38 0.02 -0.04 3.65 4.02 1klpA19 PRO 100 HB2 0.00 -0.02 0.06 -0.04 2.28 2.28 1klpA19 PRO 100 HG2 0.00 -0.02 0.03 -0.04 2.03 2.00 1klpA19 PRO 100 HD2 0.00 -0.10 0.20 -0.04 3.68 3.74 1klpA19 ASP 101 H 0.00 -0.14 -0.43 -0.55 8.40 7.29 1klpA19 ASP 101 HA 0.00 0.18 0.50 -0.75 4.63 4.55 1klpA19 ASP 101 HB3 0.00 -0.15 -0.07 -0.04 2.70 2.44 1klpA19 ASP 101 HB2 0.00 0.04 -0.34 -0.04 2.71 2.37 1klpA19 ALA 102 H 0.00 0.04 0.10 -0.55 8.40 7.99 1klpA19 ALA 102 HA 0.00 0.07 0.35 -0.75 4.34 4.00 1klpA19 ALA 102 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1klpA19 VAL 103 H 0.00 -0.01 -0.05 -0.55 8.24 7.63 1klpA19 VAL 103 HA 0.00 0.24 0.84 -0.75 4.13 4.45 1klpA19 VAL 103 HB 0.00 0.06 -0.27 -0.04 2.12 1.87 1klpA19 VAL 103 HG13 0.00 -0.05 -0.15 -0.04 0.97 0.73 1klpA19 VAL 103 HG23 0.00 0.01 0.08 -0.04 0.95 1.00 1klpA19 ALA 104 H 0.00 0.01 0.13 -0.55 8.40 8.00 1klpA19 ALA 104 HA 0.00 0.24 0.97 -0.75 4.34 4.80 1klpA19 ALA 104 HB3 0.00 -0.01 0.07 -0.04 1.41 1.42 1klpA19 ASN 105 H 0.00 -0.02 0.16 -0.55 8.53 8.13 1klpA19 ASN 105 HA 0.00 0.07 0.37 -0.75 4.76 4.45 1klpA19 ASN 105 HB3 0.00 0.01 0.14 -0.04 2.79 2.89 1klpA19 ASN 105 HD21 0.00 0.04 -0.22 -0.04 7.03 6.82 1klpA19 ASN 105 HD22 0.00 0.00 -0.10 -0.04 7.74 7.61 1klpA19 ASN 105 HB2 0.00 0.07 0.05 -0.04 2.88 2.96 1klpA19 VAL 106 H 0.00 0.24 0.24 -0.55 8.24 8.17 1klpA19 VAL 106 HA 0.00 0.10 0.66 -0.75 4.13 4.14 1klpA19 VAL 106 HB 0.00 0.01 -0.02 -0.04 2.12 2.07 1klpA19 VAL 106 HG13 0.00 0.02 0.07 -0.04 0.97 1.01 1klpA19 VAL 106 HG23 0.00 0.04 -0.28 -0.04 0.95 0.67 1klpA19 GLN 107 H 0.00 0.16 0.08 -0.55 8.47 8.16 1klpA19 GLN 107 HA 0.00 0.24 0.89 -0.75 4.36 4.73 1klpA19 GLN 107 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1klpA19 GLN 107 HG3 0.00 -0.01 0.16 -0.04 2.39 2.49 1klpA19 GLN 107 HE21 0.00 0.17 0.10 -0.04 6.97 7.19 1klpA19 GLN 107 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1klpA19 GLN 107 HB2 0.00 0.02 -0.10 -0.04 2.15 2.03 1klpA19 GLN 107 HG2 0.00 -0.01 0.08 -0.04 2.40 2.44 1klpA19 ALA 108 H 0.00 0.09 0.15 -0.55 8.40 8.09 1klpA19 ALA 108 HA 0.00 0.01 0.36 -0.75 4.34 3.95 1klpA19 ALA 108 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1klpA19 ARG 109 H 0.00 0.02 -0.03 -0.55 8.46 7.89 1klpA19 ARG 109 HA -0.00 0.30 0.92 -0.75 4.34 4.82 1klpA19 ARG 109 HB3 0.00 0.02 0.20 -0.04 1.80 1.98 1klpA19 ARG 109 HG3 -0.00 0.13 -0.14 -0.04 1.67 1.61 1klpA19 ARG 109 HD3 0.00 0.01 -0.09 -0.04 3.22 3.09 1klpA19 ARG 109 HB2 0.00 -0.06 0.05 -0.04 1.90 1.85 1klpA19 ARG 109 HG2 -0.00 0.00 -0.02 -0.04 1.67 1.61 1klpA19 ARG 109 HD2 0.00 -0.04 -0.10 -0.04 3.22 3.04 1klpA19 LEU 110 H -0.00 0.28 -0.22 -0.55 8.37 7.88 1klpA19 LEU 110 HA -0.00 0.21 0.89 -0.75 4.35 4.70 1klpA19 LEU 110 HB3 0.00 -0.03 0.04 -0.04 1.64 1.61 1klpA19 LEU 110 HG 0.00 0.01 -0.02 -0.04 1.64 1.59 1klpA19 LEU 110 HD13 -0.00 -0.01 -0.23 -0.04 0.93 0.66 1klpA19 LEU 110 HD23 -0.00 0.00 0.03 -0.04 0.89 0.89 1klpA19 LEU 110 HB2 0.00 0.03 -0.11 -0.04 1.64 1.52 1klpA19 GLU 111 H -0.00 0.27 0.02 -0.55 8.60 8.35 1klpA19 GLU 111 HA -0.00 0.12 0.73 -0.75 4.29 4.38 1klpA19 GLU 111 HB3 -0.00 -0.01 0.14 -0.04 1.99 2.09 1klpA19 GLU 111 HG3 -0.00 -0.01 -0.11 -0.04 2.34 2.18 1klpA19 GLU 111 HB2 -0.00 0.04 0.06 -0.04 2.09 2.15 1klpA19 GLU 111 HG2 -0.00 -0.02 -0.78 -0.04 2.34 1.51 1klpA19 ALA 112 H -0.00 0.04 -0.02 -0.55 8.40 7.87 1klpA19 ALA 112 HA -0.00 -0.01 0.33 -0.75 4.34 3.90 1klpA19 ALA 112 HB3 -0.00 0.03 -0.04 -0.04 1.41 1.36 1klpA19 GLU 113 H -0.00 -0.07 0.15 -0.55 8.60 8.14 1klpA19 GLU 113 HA -0.00 0.28 0.96 -0.75 4.29 4.77 1klpA19 GLU 113 HB3 -0.00 0.10 0.02 -0.04 1.99 2.07 1klpA19 GLU 113 HG3 -0.00 -0.04 -0.02 -0.04 2.34 2.23 1klpA19 GLU 113 HB2 -0.00 -0.13 0.03 -0.04 2.09 1.94 1klpA19 GLU 113 HG2 -0.00 0.05 -0.07 -0.04 2.34 2.28 1klpA19 SER 114 H -0.00 -0.05 0.16 -0.55 8.46 8.03 1klpA19 SER 114 HA -0.00 -0.00 0.37 -0.75 4.49 4.10 1klpA19 SER 114 HB3 -0.00 0.12 0.00 -0.04 3.93 4.02 1klpA19 SER 114 HB2 -0.00 -0.04 -0.27 -0.04 3.95 3.60 1klpA19 LYS 115 H -0.00 0.08 0.07 -0.55 8.42 8.01 1klpA19 LYS 115 HA -0.00 0.12 0.24 -0.75 4.32 3.92 1klpA19 LYS 115 HB3 -0.00 0.00 0.11 -0.04 1.79 1.86 1klpA19 LYS 115 HG3 -0.00 0.03 0.05 -0.04 1.46 1.50 1klpA19 LYS 115 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1klpA19 LYS 115 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1klpA19 LYS 115 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.89 1klpA19 LYS 115 HG2 -0.00 0.02 0.05 -0.04 1.46 1.49 1klpA19 LYS 115 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 1klpA19 LYS 115 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96