============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 9 1.000 3.802 26.352 37.764 -99.200 -91.000 PHE 11 1.000 5.994 37.619 36.632 -99.200 -91.000 HIS 19 0.900 6.679 26.738 33.616 -99.200 -91.000 HIS 24 0.900 7.310 17.294 45.805 -99.200 -91.000 PHE 28 1.000 6.225 17.941 55.995 -99.200 -91.000 HIS 44 0.900 16.595 19.906 44.294 -99.200 -91.000 PHE 49 1.000 11.932 37.284 55.801 -99.200 -91.000 TYR 57 0.840 12.478 42.335 57.457 -99.200 -91.000 PHE 58 1.000 20.065 42.567 53.208 -99.200 -91.000 HIS 74 0.900 27.974 41.714 59.688 -99.200 -91.000 PHE 85 1.000 14.626 34.480 64.455 -99.200 -91.000 TYR 94 0.840 8.309 43.107 54.274 -99.200 -91.000 PHE 105 1.000 10.384 29.845 41.379 -99.200 -91.000 PHE 117 1.000 13.947 37.929 46.848 -99.200 -91.000 HIS 132 0.900 9.142 23.057 47.657 -99.200 -91.000 PHE 150 1.000 10.331 34.900 39.946 -99.200 -91.000 HIS 156 0.900 11.608 41.652 44.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vkiA1 SER 5 HA -0.01 -0.13 0.22 -0.75 4.49 3.82 1vkiA1 SER 5 HB2 -0.01 -0.05 0.05 -0.04 3.95 3.90 1vkiA1 SER 5 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.89 1vkiA1 ARG 6 H -0.01 0.00 0.09 -0.55 8.46 7.99 1vkiA1 ARG 6 HA -0.01 0.10 0.52 -0.75 4.34 4.19 1vkiA1 ARG 6 HB2 -0.02 -0.11 0.08 -0.04 1.90 1.82 1vkiA1 ARG 6 HB3 -0.02 0.11 0.05 -0.04 1.80 1.91 1vkiA1 ARG 6 HG2 -0.01 0.04 0.14 -0.04 1.67 1.80 1vkiA1 ARG 6 HG3 -0.01 -0.04 0.10 -0.04 1.67 1.68 1vkiA1 ARG 6 HD2 -0.02 0.07 0.07 -0.04 3.22 3.30 1vkiA1 ARG 6 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.16 1vkiA1 LYS 7 H -0.03 0.13 0.14 -0.55 8.42 8.10 1vkiA1 LYS 7 HA -0.04 0.09 0.61 -0.75 4.32 4.22 1vkiA1 LYS 7 HB2 -0.06 -0.01 0.01 -0.04 1.87 1.77 1vkiA1 LYS 7 HB3 -0.08 -0.02 -0.07 -0.04 1.79 1.58 1vkiA1 LYS 7 HG2 -0.11 -0.01 -0.10 -0.04 1.46 1.20 1vkiA1 LYS 7 HG3 -0.07 -0.04 -0.03 -0.04 1.46 1.29 1vkiA1 LYS 7 HD2 -0.05 0.11 -0.06 -0.04 1.69 1.65 1vkiA1 LYS 7 HD3 -0.06 -0.02 -0.18 -0.04 1.68 1.38 1vkiA1 LYS 7 HE2 -0.15 -0.06 -0.03 -0.04 2.99 2.70 1vkiA1 LYS 7 HE3 -0.07 -0.05 -0.02 -0.04 2.99 2.80 1vkiA1 THR 8 H -0.05 0.07 0.15 -0.55 8.28 7.89 1vkiA1 THR 8 HA -0.06 0.30 0.79 -0.75 4.39 4.66 1vkiA1 THR 8 HB -0.05 -0.07 0.15 -0.04 4.32 4.30 1vkiA1 THR 8 HG23 -0.03 0.06 0.02 -0.04 1.22 1.23 1vkiA1 ALA 9 H -0.11 0.21 0.13 -0.55 8.40 8.08 1vkiA1 ALA 9 HA -0.43 0.22 0.41 -0.75 4.34 3.79 1vkiA1 ALA 9 HB3 -0.19 0.01 0.08 -0.04 1.41 1.27 1vkiA1 THR 10 H -0.07 0.09 -0.14 -0.55 8.28 7.61 1vkiA1 THR 10 HA 0.16 0.08 0.25 -0.75 4.39 4.13 1vkiA1 THR 10 HB 0.00 -0.03 0.06 -0.04 4.32 4.31 1vkiA1 THR 10 HG23 0.06 0.02 -0.08 -0.04 1.22 1.18 1vkiA1 GLU 11 H -0.07 0.03 -0.31 -0.55 8.60 7.70 1vkiA1 GLU 11 HA 0.01 0.05 0.43 -0.75 4.29 4.02 1vkiA1 GLU 11 HB2 -0.06 0.04 0.14 -0.04 2.09 2.16 1vkiA1 GLU 11 HB3 -0.03 0.09 0.04 -0.04 1.99 2.04 1vkiA1 GLU 11 HG2 -0.00 0.06 0.03 -0.04 2.34 2.38 1vkiA1 GLU 11 HG3 -0.02 -0.12 0.03 -0.04 2.34 2.19 1vkiA1 LEU 12 H -0.22 0.51 -0.22 -0.55 8.37 7.89 1vkiA1 LEU 12 HA -0.04 0.06 0.44 -0.75 4.35 4.05 1vkiA1 LEU 12 HB2 -0.26 0.02 -0.04 -0.04 1.64 1.33 1vkiA1 LEU 12 HB3 -0.61 0.15 0.11 -0.04 1.64 1.25 1vkiA1 LEU 12 HG -0.57 -0.01 -0.37 -0.04 1.64 0.64 1vkiA1 LEU 12 HD13 -0.18 0.00 -0.02 -0.04 0.93 0.69 1vkiA1 LEU 12 HD23 -0.88 -0.01 -0.12 -0.04 0.89 -0.16 1vkiA1 PHE 13 H -0.44 0.57 -0.09 -0.55 8.34 7.83 1vkiA1 PHE 13 HA -0.40 0.02 0.44 -0.75 4.62 3.93 1vkiA1 PHE 13 HB2 -0.08 0.07 0.11 -0.04 3.15 3.22 1vkiA1 PHE 13 HB3 -0.14 -0.03 0.01 -0.04 3.06 2.87 1vkiA1 PHE 13 HD2 -0.43 -0.03 -0.11 -0.04 7.28 6.67 1vkiA1 PHE 13 HE2 -0.19 -0.04 -0.13 -0.04 7.38 6.98 1vkiA1 PHE 13 HZ -0.11 -0.03 -0.11 -0.04 7.32 7.04 1vkiA1 GLU 14 H 0.09 0.54 -0.17 -0.55 8.60 8.51 1vkiA1 GLU 14 HA 0.11 -0.01 0.36 -0.75 4.29 4.00 1vkiA1 GLU 14 HB2 0.08 0.10 0.15 -0.04 2.09 2.38 1vkiA1 GLU 14 HB3 0.08 -0.02 0.03 -0.04 1.99 2.03 1vkiA1 GLU 14 HG2 0.08 -0.04 0.01 -0.04 2.34 2.35 1vkiA1 GLU 14 HG3 0.10 0.14 0.07 -0.04 2.34 2.60 1vkiA1 PHE 15 H 0.21 0.50 -0.20 -0.55 8.34 8.30 1vkiA1 PHE 15 HA 0.04 0.01 0.40 -0.75 4.62 4.32 1vkiA1 PHE 15 HB2 0.03 0.04 0.13 -0.04 3.15 3.32 1vkiA1 PHE 15 HB3 0.05 0.12 0.19 -0.04 3.06 3.37 1vkiA1 PHE 15 HD2 0.18 -0.03 -0.03 -0.04 7.28 7.35 1vkiA1 PHE 15 HE2 0.02 0.02 -0.07 -0.04 7.38 7.31 1vkiA1 PHE 15 HZ -0.04 0.12 -0.31 -0.04 7.32 7.05 1vkiA1 LEU 16 H 0.12 0.55 -0.12 -0.55 8.37 8.37 1vkiA1 LEU 16 HA -0.02 -0.01 0.37 -0.75 4.35 3.94 1vkiA1 LEU 16 HB2 0.00 0.12 0.15 -0.04 1.64 1.88 1vkiA1 LEU 16 HB3 0.13 0.06 -0.01 -0.04 1.64 1.78 1vkiA1 LEU 16 HG -0.05 0.19 0.02 -0.04 1.64 1.76 1vkiA1 LEU 16 HD13 -0.28 -0.03 -0.14 -0.04 0.93 0.43 1vkiA1 LEU 16 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.80 1vkiA1 ASP 17 H 0.12 0.63 -0.12 -0.55 8.40 8.48 1vkiA1 ASP 17 HA 0.08 0.01 0.40 -0.75 4.63 4.36 1vkiA1 ASP 17 HB2 0.08 0.16 0.17 -0.04 2.71 3.08 1vkiA1 ASP 17 HB3 0.05 -0.08 0.01 -0.04 2.70 2.65 1vkiA1 GLY 18 H 0.00 0.57 -0.13 -0.55 8.43 8.32 1vkiA1 GLY 18 HA2 -0.01 -0.03 0.39 -0.51 4.01 3.86 1vkiA1 GLY 18 HA3 -0.03 0.03 0.31 -0.51 4.01 3.81 1vkiA1 LEU 19 H -0.13 0.37 -0.35 -0.55 8.37 7.72 1vkiA1 LEU 19 HA -0.09 0.08 0.66 -0.75 4.35 4.25 1vkiA1 LEU 19 HB2 -0.11 0.04 0.09 -0.04 1.64 1.63 1vkiA1 LEU 19 HB3 -0.08 -0.09 0.06 -0.04 1.64 1.49 1vkiA1 LEU 19 HG -0.57 0.19 0.01 -0.04 1.64 1.22 1vkiA1 LEU 19 HD13 -0.34 -0.03 -0.10 -0.04 0.93 0.42 1vkiA1 LEU 19 HD23 -0.21 -0.00 -0.02 -0.04 0.89 0.62 1vkiA1 GLY 20 H -0.02 0.46 -0.39 -0.55 8.43 7.94 1vkiA1 GLY 20 HA2 -0.00 0.01 0.29 -0.51 4.01 3.80 1vkiA1 GLY 20 HA3 -0.01 0.02 0.52 -0.51 4.01 4.04 1vkiA1 ILE 21 H 0.03 0.57 -0.09 -0.55 8.25 8.21 1vkiA1 ILE 21 HA 0.04 0.05 0.82 -0.75 4.18 4.34 1vkiA1 ILE 21 HB 0.08 0.02 0.09 -0.04 1.89 2.03 1vkiA1 ILE 21 HG12 0.05 -0.07 -0.05 -0.04 1.49 1.39 1vkiA1 ILE 21 HG13 0.02 0.10 -0.27 -0.04 1.21 1.02 1vkiA1 ILE 21 HG23 0.10 -0.02 -0.17 -0.04 0.93 0.80 1vkiA1 ILE 21 HD13 0.11 0.00 -0.07 -0.04 0.88 0.88 1vkiA1 SER 22 H 0.02 0.11 0.13 -0.55 8.46 8.17 1vkiA1 SER 22 HA -0.10 0.08 0.49 -0.75 4.49 4.20 1vkiA1 SER 22 HB2 -0.03 0.00 0.09 -0.04 3.95 3.97 1vkiA1 SER 22 HB3 -0.01 -0.08 0.10 -0.04 3.93 3.90 1vkiA1 HIS 23 H -0.41 0.24 0.23 -0.55 8.41 7.92 1vkiA1 HIS 23 HA -0.01 0.33 0.85 -0.75 4.63 5.04 1vkiA1 HIS 23 HB2 -0.02 -0.03 -0.03 -0.04 3.26 3.14 1vkiA1 HIS 23 HB3 0.00 0.06 -0.18 -0.04 3.20 3.04 1vkiA1 HIS 23 HD2 0.01 0.29 -0.11 -0.04 6.97 7.12 1vkiA1 HIS 23 HE1 -0.31 -0.04 -0.04 -0.04 7.75 7.31 1vkiA1 THR 24 H 0.06 0.54 0.37 -0.55 8.28 8.71 1vkiA1 THR 24 HA -0.05 0.16 0.73 -0.75 4.39 4.48 1vkiA1 THR 24 HB -0.02 0.00 0.10 -0.04 4.32 4.36 1vkiA1 THR 24 HG23 -0.05 0.02 -0.11 -0.04 1.22 1.04 1vkiA1 THR 25 H -0.03 0.25 0.18 -0.55 8.28 8.14 1vkiA1 THR 25 HA 0.06 0.31 1.10 -0.75 4.39 5.10 1vkiA1 THR 25 HB -0.10 -0.03 -0.01 -0.04 4.32 4.15 1vkiA1 THR 25 HG23 0.10 -0.01 -0.31 -0.04 1.22 0.96 1vkiA1 LYS 26 H 0.10 0.62 0.32 -0.55 8.42 8.91 1vkiA1 LYS 26 HA 0.06 0.10 0.88 -0.75 4.32 4.61 1vkiA1 LYS 26 HB2 0.08 0.02 0.05 -0.04 1.87 1.98 1vkiA1 LYS 26 HB3 0.18 -0.02 0.12 -0.04 1.79 2.03 1vkiA1 LYS 26 HG2 0.19 0.06 -0.40 -0.04 1.46 1.27 1vkiA1 LYS 26 HG3 0.08 -0.01 0.02 -0.04 1.46 1.51 1vkiA1 LYS 26 HD2 0.05 0.04 -0.07 -0.04 1.69 1.67 1vkiA1 LYS 26 HD3 0.06 -0.02 -0.13 -0.04 1.68 1.55 1vkiA1 LYS 26 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 1vkiA1 LYS 26 HE3 0.07 0.00 -0.08 -0.04 2.99 2.93 1vkiA1 GLN 27 H 0.04 0.15 0.15 -0.55 8.47 8.27 1vkiA1 GLN 27 HA -0.06 0.20 0.79 -0.75 4.36 4.54 1vkiA1 GLN 27 HB2 0.02 -0.03 0.14 -0.04 2.15 2.24 1vkiA1 GLN 27 HB3 -0.01 0.03 0.03 -0.04 2.02 2.02 1vkiA1 GLN 27 HG2 0.01 -0.01 0.03 -0.04 2.40 2.39 1vkiA1 GLN 27 HG3 -0.00 -0.01 0.02 -0.04 2.39 2.36 1vkiA1 GLN 27 HE21 0.03 -0.03 -0.11 -0.04 6.97 6.82 1vkiA1 GLN 27 HE22 -0.01 0.03 -0.13 -0.04 7.69 7.54 1vkiA1 HIS 28 H -0.34 0.76 0.20 -0.55 8.41 8.49 1vkiA1 HIS 28 HA 0.01 0.04 0.62 -0.75 4.63 4.54 1vkiA1 HIS 28 HB2 0.01 0.02 -0.02 -0.04 3.26 3.23 1vkiA1 HIS 28 HB3 0.02 0.05 -0.29 -0.04 3.20 2.93 1vkiA1 HIS 28 HD2 0.06 0.05 -0.35 -0.04 6.97 6.68 1vkiA1 HIS 28 HE1 0.05 0.08 -0.15 -0.04 7.75 7.68 1vkiA1 GLU 29 H 0.10 0.07 0.10 -0.55 8.60 8.33 1vkiA1 GLU 29 HA 0.02 0.07 0.63 -0.75 4.29 4.25 1vkiA1 GLU 29 HB2 0.06 -0.05 0.10 -0.04 2.09 2.15 1vkiA1 GLU 29 HB3 0.06 0.10 0.06 -0.04 1.99 2.16 1vkiA1 GLU 29 HG2 0.04 -0.04 0.07 -0.04 2.34 2.37 1vkiA1 GLU 29 HG3 0.04 -0.02 0.05 -0.04 2.34 2.37 1vkiA1 PRO 30 HA -0.03 0.23 0.58 -0.51 4.44 4.71 1vkiA1 PRO 30 HB2 -0.10 -0.06 -0.00 -0.04 2.28 2.08 1vkiA1 PRO 30 HB3 -0.23 0.07 0.08 -0.04 2.02 1.90 1vkiA1 PRO 30 HG2 0.03 -0.02 0.04 -0.04 2.03 2.04 1vkiA1 PRO 30 HG3 -0.07 0.01 -0.14 -0.04 2.03 1.79 1vkiA1 PRO 30 HD2 0.04 0.03 0.22 -0.04 3.68 3.93 1vkiA1 PRO 30 HD3 -0.02 0.15 0.28 -0.04 3.65 4.01 1vkiA1 VAL 31 H -0.25 0.23 0.22 -0.55 8.24 7.89 1vkiA1 VAL 31 HA -0.14 0.10 0.85 -0.75 4.13 4.19 1vkiA1 VAL 31 HB -0.08 -0.18 -0.15 -0.04 2.12 1.67 1vkiA1 VAL 31 HG13 -0.06 0.08 -0.17 -0.04 0.97 0.78 1vkiA1 VAL 31 HG23 -0.11 0.03 -0.02 -0.04 0.95 0.80 1vkiA1 PHE 32 H 0.06 -0.08 0.16 -0.55 8.34 7.93 1vkiA1 PHE 32 HA 0.02 0.28 1.01 -0.75 4.62 5.17 1vkiA1 PHE 32 HB2 0.01 -0.06 0.04 -0.04 3.15 3.10 1vkiA1 PHE 32 HB3 0.01 0.00 0.00 -0.04 3.06 3.03 1vkiA1 PHE 32 HD2 0.01 -0.02 -0.06 -0.04 7.28 7.16 1vkiA1 PHE 32 HE2 0.00 0.03 -0.08 -0.04 7.38 7.30 1vkiA1 PHE 32 HZ -0.01 -0.00 -0.07 -0.04 7.32 7.21 1vkiA1 THR 33 H 0.12 -0.02 0.17 -0.55 8.28 8.00 1vkiA1 THR 33 HA 0.07 0.23 0.49 -0.75 4.39 4.43 1vkiA1 THR 33 HB 0.03 -0.05 0.17 -0.04 4.32 4.44 1vkiA1 THR 33 HG23 0.07 0.04 0.07 -0.04 1.22 1.36 1vkiA1 VAL 34 H 0.02 0.17 0.20 -0.55 8.24 8.08 1vkiA1 VAL 34 HA 0.01 0.17 0.30 -0.75 4.13 3.86 1vkiA1 VAL 34 HB 0.01 -0.06 0.20 -0.04 2.12 2.23 1vkiA1 VAL 34 HG13 0.00 0.03 -0.05 -0.04 0.97 0.90 1vkiA1 VAL 34 HG23 0.01 0.03 0.10 -0.04 0.95 1.05 1vkiA1 ALA 35 H 0.01 0.07 -0.01 -0.55 8.40 7.92 1vkiA1 ALA 35 HA -0.01 0.14 0.28 -0.75 4.34 4.00 1vkiA1 ALA 35 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 1vkiA1 GLU 36 H 0.00 -0.02 -0.27 -0.55 8.60 7.78 1vkiA1 GLU 36 HA -0.02 0.13 0.42 -0.75 4.29 4.07 1vkiA1 GLU 36 HB2 0.01 -0.02 0.08 -0.04 2.09 2.13 1vkiA1 GLU 36 HB3 0.01 -0.10 0.07 -0.04 1.99 1.93 1vkiA1 GLU 36 HG2 -0.02 0.06 -0.11 -0.04 2.34 2.23 1vkiA1 GLU 36 HG3 -0.01 0.04 0.04 -0.04 2.34 2.38 1vkiA1 SER 37 H -0.02 0.55 -0.24 -0.55 8.46 8.20 1vkiA1 SER 37 HA -0.08 0.05 0.39 -0.75 4.49 4.09 1vkiA1 SER 37 HB2 -0.03 0.07 0.06 -0.04 3.95 4.02 1vkiA1 SER 37 HB3 -0.05 -0.01 -0.04 -0.04 3.93 3.79 1vkiA1 GLN 38 H -0.04 0.49 -0.12 -0.55 8.47 8.25 1vkiA1 GLN 38 HA -0.09 0.02 0.44 -0.75 4.36 3.98 1vkiA1 GLN 38 HB2 -0.03 0.05 0.12 -0.04 2.15 2.24 1vkiA1 GLN 38 HB3 -0.03 0.05 0.10 -0.04 2.02 2.10 1vkiA1 GLN 38 HG2 -0.04 0.01 -0.17 -0.04 2.40 2.17 1vkiA1 GLN 38 HG3 -0.05 -0.02 0.04 -0.04 2.39 2.31 1vkiA1 GLN 38 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1vkiA1 GLN 38 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 1vkiA1 SER 39 H -0.04 0.57 -0.15 -0.55 8.46 8.29 1vkiA1 SER 39 HA -0.04 0.00 0.38 -0.75 4.49 4.08 1vkiA1 SER 39 HB2 -0.03 0.07 0.15 -0.04 3.95 4.10 1vkiA1 SER 39 HB3 -0.03 -0.03 -0.02 -0.04 3.93 3.82 1vkiA1 LEU 40 H -0.09 0.45 -0.28 -0.55 8.37 7.90 1vkiA1 LEU 40 HA -0.09 0.04 0.48 -0.75 4.35 4.03 1vkiA1 LEU 40 HB2 -0.14 -0.02 0.06 -0.04 1.64 1.50 1vkiA1 LEU 40 HB3 -0.16 0.09 0.14 -0.04 1.64 1.66 1vkiA1 LEU 40 HG -0.24 0.01 -0.26 -0.04 1.64 1.11 1vkiA1 LEU 40 HD13 -0.17 -0.01 -0.05 -0.04 0.93 0.65 1vkiA1 LEU 40 HD23 -0.75 -0.00 -0.10 -0.04 0.89 -0.00 1vkiA1 ARG 41 H -0.18 0.54 -0.01 -0.55 8.46 8.25 1vkiA1 ARG 41 HA -0.44 0.02 0.35 -0.75 4.34 3.52 1vkiA1 ARG 41 HB2 -0.25 0.06 0.16 -0.04 1.90 1.83 1vkiA1 ARG 41 HB3 -0.61 -0.03 0.01 -0.04 1.80 1.13 1vkiA1 ARG 41 HG2 -0.80 -0.03 0.02 -0.04 1.67 0.82 1vkiA1 ARG 41 HG3 -0.28 0.19 0.05 -0.04 1.67 1.59 1vkiA1 ARG 41 HD2 -0.34 -0.07 0.01 -0.04 3.22 2.78 1vkiA1 ARG 41 HD3 -0.17 -0.01 -0.04 -0.04 3.22 2.95 1vkiA1 ASP 42 H -0.09 0.51 -0.32 -0.55 8.40 7.95 1vkiA1 ASP 42 HA -0.02 0.01 0.32 -0.75 4.63 4.18 1vkiA1 ASP 42 HB2 -0.03 0.13 0.08 -0.04 2.71 2.84 1vkiA1 ASP 42 HB3 -0.02 -0.07 0.05 -0.04 2.70 2.62 1vkiA1 LEU 43 H -0.03 0.44 -0.54 -0.55 8.37 7.69 1vkiA1 LEU 43 HA 0.01 0.06 0.69 -0.75 4.35 4.35 1vkiA1 LEU 43 HB2 -0.02 0.17 0.08 -0.04 1.64 1.83 1vkiA1 LEU 43 HB3 0.00 -0.10 0.11 -0.04 1.64 1.62 1vkiA1 LEU 43 HG -0.02 0.24 0.04 -0.04 1.64 1.86 1vkiA1 LEU 43 HD13 -0.01 -0.04 -0.01 -0.04 0.93 0.83 1vkiA1 LEU 43 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 1vkiA1 ILE 44 H 0.06 0.58 -0.34 -0.55 8.25 8.00 1vkiA1 ILE 44 HA 0.06 0.10 0.76 -0.75 4.18 4.35 1vkiA1 ILE 44 HB 0.30 0.03 0.11 -0.04 1.89 2.28 1vkiA1 ILE 44 HG12 0.07 -0.01 -0.18 -0.04 1.49 1.32 1vkiA1 ILE 44 HG13 0.03 0.09 -0.24 -0.04 1.21 1.05 1vkiA1 ILE 44 HG23 0.07 0.00 -0.20 -0.04 0.93 0.77 1vkiA1 ILE 44 HD13 0.08 -0.04 -0.16 -0.04 0.88 0.72 1vkiA1 PRO 45 HA 0.04 0.03 0.40 -0.51 4.44 4.40 1vkiA1 PRO 45 HB2 0.01 -0.03 -0.04 -0.04 2.28 2.18 1vkiA1 PRO 45 HB3 0.01 -0.04 0.05 -0.04 2.02 2.01 1vkiA1 PRO 45 HG2 0.01 -0.00 0.03 -0.04 2.03 2.03 1vkiA1 PRO 45 HG3 0.02 0.06 -0.01 -0.04 2.03 2.06 1vkiA1 PRO 45 HD2 0.03 0.04 0.15 -0.04 3.68 3.85 1vkiA1 PRO 45 HD3 0.03 0.38 0.08 -0.04 3.65 4.10 1vkiA1 GLY 46 H 0.01 0.04 0.13 -0.55 8.43 8.07 1vkiA1 GLY 46 HA2 -0.02 -0.11 0.33 -0.51 4.01 3.70 1vkiA1 GLY 46 HA3 -0.08 0.17 0.55 -0.51 4.01 4.15 1vkiA1 GLY 47 H -0.05 0.64 0.33 -0.55 8.43 8.81 1vkiA1 GLY 47 HA2 0.01 0.01 0.71 -0.51 4.01 4.24 1vkiA1 GLY 47 HA3 -0.02 0.02 0.43 -0.51 4.01 3.93 1vkiA1 HIS 48 H 0.12 0.08 0.25 -0.55 8.41 8.32 1vkiA1 HIS 48 HA -0.03 0.15 0.86 -0.75 4.63 4.85 1vkiA1 HIS 48 HB2 -0.02 -0.13 0.19 -0.04 3.26 3.26 1vkiA1 HIS 48 HB3 -0.04 0.07 0.04 -0.04 3.20 3.22 1vkiA1 HIS 48 HD2 -0.01 0.02 0.01 -0.04 6.97 6.94 1vkiA1 HIS 48 HE1 -0.03 -0.04 -0.10 -0.04 7.75 7.55 1vkiA1 THR 49 H -0.03 0.47 0.31 -0.55 8.28 8.49 1vkiA1 THR 49 HA 0.01 0.21 0.78 -0.75 4.39 4.63 1vkiA1 THR 49 HB -0.02 -0.04 0.06 -0.04 4.32 4.29 1vkiA1 THR 49 HG23 -0.06 -0.01 -0.06 -0.04 1.22 1.05 1vkiA1 LYS 50 H 0.02 0.69 0.36 -0.55 8.42 8.94 1vkiA1 LYS 50 HA 0.03 0.11 0.44 -0.75 4.32 4.16 1vkiA1 LYS 50 HB2 0.04 -0.01 0.14 -0.04 1.87 1.99 1vkiA1 LYS 50 HB3 0.03 0.03 -0.08 -0.04 1.79 1.73 1vkiA1 LYS 50 HG2 0.03 0.03 -0.22 -0.04 1.46 1.25 1vkiA1 LYS 50 HG3 0.03 -0.06 -0.30 -0.04 1.46 1.09 1vkiA1 LYS 50 HD2 0.03 -0.07 -0.03 -0.04 1.69 1.58 1vkiA1 LYS 50 HD3 0.02 0.06 0.03 -0.04 1.68 1.75 1vkiA1 LYS 50 HE2 0.02 0.08 -0.10 -0.04 2.99 2.95 1vkiA1 LYS 50 HE3 0.02 -0.17 -0.11 -0.04 2.99 2.69 1vkiA1 ASN 51 H 0.05 0.25 0.12 -0.55 8.53 8.41 1vkiA1 ASN 51 HA 0.06 0.38 0.99 -0.75 4.76 5.44 1vkiA1 ASN 51 HB2 0.08 -0.03 -0.07 -0.04 2.88 2.81 1vkiA1 ASN 51 HB3 0.10 0.04 -0.23 -0.04 2.79 2.66 1vkiA1 ASN 51 HD21 0.03 -0.09 -0.20 -0.04 7.03 6.73 1vkiA1 ASN 51 HD22 0.06 0.12 -0.28 -0.04 7.74 7.59 1vkiA1 LEU 52 H 0.07 0.65 0.31 -0.55 8.37 8.85 1vkiA1 LEU 52 HA 0.10 0.14 0.85 -0.75 4.35 4.69 1vkiA1 LEU 52 HB2 0.05 -0.04 0.17 -0.04 1.64 1.78 1vkiA1 LEU 52 HB3 0.06 0.02 -0.07 -0.04 1.64 1.60 1vkiA1 LEU 52 HG 0.05 0.06 -0.09 -0.04 1.64 1.62 1vkiA1 LEU 52 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.76 1vkiA1 LEU 52 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1vkiA1 PHE 53 H 0.25 0.20 0.10 -0.55 8.34 8.34 1vkiA1 PHE 53 HA 0.08 0.33 0.89 -0.75 4.62 5.16 1vkiA1 PHE 53 HB2 0.08 -0.03 -0.04 -0.04 3.15 3.12 1vkiA1 PHE 53 HB3 0.11 -0.02 0.19 -0.04 3.06 3.29 1vkiA1 PHE 53 HD2 0.12 0.06 -0.10 -0.04 7.28 7.33 1vkiA1 PHE 53 HE2 0.16 0.03 -0.25 -0.04 7.38 7.28 1vkiA1 PHE 53 HZ -0.09 0.01 -0.39 -0.04 7.32 6.80 1vkiA1 VAL 54 H -0.12 0.75 0.41 -0.55 8.24 8.73 1vkiA1 VAL 54 HA -0.11 0.08 1.08 -0.75 4.13 4.43 1vkiA1 VAL 54 HB -0.06 0.07 0.08 -0.04 2.12 2.16 1vkiA1 VAL 54 HG13 0.03 -0.04 -0.41 -0.04 0.97 0.51 1vkiA1 VAL 54 HG23 -0.03 0.01 -0.18 -0.04 0.95 0.71 1vkiA1 LYS 55 H -0.19 0.65 0.35 -0.55 8.42 8.68 1vkiA1 LYS 55 HA -0.19 0.35 0.72 -0.75 4.32 4.45 1vkiA1 LYS 55 HB2 -0.72 -0.03 -0.05 -0.04 1.87 1.03 1vkiA1 LYS 55 HB3 -1.38 -0.00 -0.21 -0.04 1.79 0.15 1vkiA1 LYS 55 HG2 -0.34 0.05 -0.26 -0.04 1.46 0.86 1vkiA1 LYS 55 HG3 -0.30 0.02 -0.29 -0.04 1.46 0.85 1vkiA1 LYS 55 HD2 -0.34 0.04 -0.08 -0.04 1.69 1.26 1vkiA1 LYS 55 HD3 -0.46 -0.08 -0.10 -0.04 1.68 1.00 1vkiA1 LYS 55 HE2 -0.09 -0.05 -0.03 -0.04 2.99 2.78 1vkiA1 LYS 55 HE3 -0.21 0.17 -0.05 -0.04 2.99 2.86 1vkiA1 ASP 56 H -0.11 0.31 0.22 -0.55 8.40 8.28 1vkiA1 ASP 56 HA -0.10 0.33 0.83 -0.75 4.63 4.94 1vkiA1 ASP 56 HB2 -0.03 -0.09 0.15 -0.04 2.71 2.69 1vkiA1 ASP 56 HB3 0.02 0.11 -0.00 -0.04 2.70 2.79 1vkiA1 LYS 57 H -0.06 0.19 0.05 -0.55 8.42 8.04 1vkiA1 LYS 57 HA -0.07 0.14 0.34 -0.75 4.32 3.98 1vkiA1 LYS 57 HB2 -0.05 0.05 0.10 -0.04 1.87 1.93 1vkiA1 LYS 57 HB3 -0.06 0.03 0.07 -0.04 1.79 1.78 1vkiA1 LYS 57 HG2 -0.04 -0.08 -0.13 -0.04 1.46 1.17 1vkiA1 LYS 57 HG3 -0.03 0.05 -0.29 -0.04 1.46 1.15 1vkiA1 LYS 57 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.60 1vkiA1 LYS 57 HD3 -0.05 -0.03 0.00 -0.04 1.68 1.57 1vkiA1 LYS 57 HE2 -0.02 0.17 0.03 -0.04 2.99 3.12 1vkiA1 LYS 57 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1vkiA1 LYS 58 H -0.03 -0.06 -0.35 -0.55 8.42 7.43 1vkiA1 LYS 58 HA -0.01 0.24 0.72 -0.75 4.32 4.52 1vkiA1 LYS 58 HB2 0.00 -0.08 0.03 -0.04 1.87 1.79 1vkiA1 LYS 58 HB3 0.00 0.09 0.14 -0.04 1.79 1.98 1vkiA1 LYS 58 HG2 -0.01 -0.14 -0.08 -0.04 1.46 1.19 1vkiA1 LYS 58 HG3 0.01 0.06 0.01 -0.04 1.46 1.49 1vkiA1 ASP 59 H -0.07 0.42 -0.36 -0.55 8.40 7.84 1vkiA1 ASP 59 HA -0.16 0.05 0.24 -0.75 4.63 4.00 1vkiA1 ASP 59 HB2 0.05 0.19 -0.03 -0.04 2.71 2.88 1vkiA1 ASP 59 HB3 0.16 -0.03 0.19 -0.04 2.70 2.97 1vkiA1 GLN 60 H -0.05 -0.13 -0.32 -0.55 8.47 7.42 1vkiA1 GLN 60 HA -0.03 0.27 0.91 -0.75 4.36 4.77 1vkiA1 GLN 60 HB2 -0.04 0.06 0.03 -0.04 2.15 2.16 1vkiA1 GLN 60 HB3 0.02 -0.21 0.07 -0.04 2.02 1.85 1vkiA1 GLN 60 HG2 -0.80 0.02 -0.38 -0.04 2.40 1.20 1vkiA1 GLN 60 HG3 -0.27 0.12 0.05 -0.04 2.39 2.25 1vkiA1 GLN 60 HE21 -0.12 0.02 -0.05 -0.04 6.97 6.79 1vkiA1 GLN 60 HE22 -0.44 0.07 -0.05 -0.04 7.69 7.23 1vkiA1 TYR 61 H 0.03 0.36 0.21 -0.55 8.29 8.35 1vkiA1 TYR 61 HA -0.11 0.18 0.86 -0.75 4.56 4.73 1vkiA1 TYR 61 HB2 -0.04 0.19 0.07 -0.04 3.06 3.24 1vkiA1 TYR 61 HB3 -0.07 -0.03 -0.07 -0.04 2.98 2.77 1vkiA1 TYR 61 HD2 -0.40 0.11 -0.09 -0.04 7.15 6.73 1vkiA1 TYR 61 HE2 -0.02 -0.04 -0.06 -0.04 6.85 6.68 1vkiA1 PHE 62 H 0.05 0.72 0.39 -0.55 8.34 8.96 1vkiA1 PHE 62 HA -0.08 0.26 0.96 -0.75 4.62 5.00 1vkiA1 PHE 62 HB2 -0.08 -0.14 -0.08 -0.04 3.15 2.80 1vkiA1 PHE 62 HB3 -0.06 0.05 -0.09 -0.04 3.06 2.92 1vkiA1 PHE 62 HD2 -0.07 0.03 -0.21 -0.04 7.28 6.99 1vkiA1 PHE 62 HE2 -0.03 0.01 -0.15 -0.04 7.38 7.17 1vkiA1 PHE 62 HZ -0.01 0.05 -0.24 -0.04 7.32 7.08 1vkiA1 VAL 63 H -0.19 0.64 0.22 -0.55 8.24 8.35 1vkiA1 VAL 63 HA 0.07 0.28 0.81 -0.75 4.13 4.53 1vkiA1 VAL 63 HB -0.85 0.02 0.04 -0.04 2.12 1.29 1vkiA1 VAL 63 HG13 0.07 -0.04 -0.32 -0.04 0.97 0.64 1vkiA1 VAL 63 HG23 0.00 -0.01 -0.21 -0.04 0.95 0.70 1vkiA1 LEU 64 H 0.06 0.58 0.22 -0.55 8.37 8.68 1vkiA1 LEU 64 HA 0.05 0.24 0.91 -0.75 4.35 4.80 1vkiA1 LEU 64 HB2 0.03 -0.11 0.17 -0.04 1.64 1.69 1vkiA1 LEU 64 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.57 1vkiA1 LEU 64 HG 0.01 0.09 -0.10 -0.04 1.64 1.60 1vkiA1 LEU 64 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.71 1vkiA1 LEU 64 HD23 -0.05 0.03 -0.23 -0.04 0.89 0.60 1vkiA1 THR 65 H 0.07 0.78 0.32 -0.55 8.28 8.90 1vkiA1 THR 65 HA 0.05 0.28 1.01 -0.75 4.39 4.98 1vkiA1 THR 65 HB 0.08 0.01 0.20 -0.04 4.32 4.58 1vkiA1 THR 65 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 1vkiA1 VAL 66 H 0.03 0.79 0.40 -0.55 8.24 8.91 1vkiA1 VAL 66 HA 0.02 0.04 0.97 -0.75 4.13 4.40 1vkiA1 VAL 66 HB 0.02 -0.12 0.08 -0.04 2.12 2.06 1vkiA1 VAL 66 HG13 0.02 -0.02 -0.35 -0.04 0.97 0.59 1vkiA1 VAL 66 HG23 0.02 0.10 -0.22 -0.04 0.95 0.81 1vkiA1 GLU 67 H 0.02 0.00 0.15 -0.55 8.60 8.22 1vkiA1 GLU 67 HA 0.02 0.33 0.65 -0.75 4.29 4.54 1vkiA1 GLU 67 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 1vkiA1 GLU 67 HB3 0.02 -0.08 0.02 -0.04 1.99 1.90 1vkiA1 GLU 67 HG2 0.04 0.13 0.24 -0.04 2.34 2.71 1vkiA1 GLU 67 HG3 0.02 0.07 0.07 -0.04 2.34 2.46 1vkiA1 GLU 68 H 0.05 0.39 0.28 -0.55 8.60 8.78 1vkiA1 GLU 68 HA 0.03 0.05 0.14 -0.75 4.29 3.75 1vkiA1 GLU 68 HB2 0.05 0.08 -0.01 -0.04 2.09 2.16 1vkiA1 GLU 68 HB3 0.04 -0.07 0.13 -0.04 1.99 2.05 1vkiA1 GLU 68 HG2 -0.02 0.01 -0.07 -0.04 2.34 2.22 1vkiA1 GLU 68 HG3 0.00 -0.00 -0.35 -0.04 2.34 1.95 1vkiA1 ASN 69 H 0.02 0.01 -0.23 -0.55 8.53 7.77 1vkiA1 ASN 69 HA 0.01 0.21 0.74 -0.75 4.76 4.96 1vkiA1 ASN 69 HB2 0.01 -0.04 0.03 -0.04 2.88 2.85 1vkiA1 ASN 69 HB3 0.01 0.01 0.12 -0.04 2.79 2.89 1vkiA1 ASN 69 HD21 -0.00 0.04 -0.04 -0.04 7.03 6.99 1vkiA1 ASN 69 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.70 1vkiA1 ALA 70 H 0.02 0.46 -0.36 -0.55 8.40 7.97 1vkiA1 ALA 70 HA 0.01 0.09 0.56 -0.75 4.34 4.25 1vkiA1 ALA 70 HB3 0.01 -0.02 0.01 -0.04 1.41 1.37 1vkiA1 VAL 71 H 0.01 0.14 0.19 -0.55 8.24 8.03 1vkiA1 VAL 71 HA 0.01 0.21 0.87 -0.75 4.13 4.46 1vkiA1 VAL 71 HB 0.00 -0.07 0.09 -0.04 2.12 2.10 1vkiA1 VAL 71 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 1vkiA1 VAL 71 HG23 0.01 0.05 -0.13 -0.04 0.95 0.83 1vkiA1 VAL 72 H 0.01 0.26 0.12 -0.55 8.24 8.08 1vkiA1 VAL 72 HA 0.00 0.26 0.91 -0.75 4.13 4.55 1vkiA1 VAL 72 HB 0.01 -0.01 0.03 -0.04 2.12 2.11 1vkiA1 VAL 72 HG13 -0.01 0.02 -0.24 -0.04 0.97 0.70 1vkiA1 VAL 72 HG23 0.01 0.03 -0.28 -0.04 0.95 0.67 1vkiA1 ASP 73 H -0.00 0.28 0.09 -0.55 8.40 8.22 1vkiA1 ASP 73 HA 0.01 0.14 0.75 -0.75 4.63 4.77 1vkiA1 ASP 73 HB2 -0.00 0.09 0.09 -0.04 2.71 2.85 1vkiA1 ASP 73 HB3 -0.00 0.01 0.21 -0.04 2.70 2.88 1vkiA1 LEU 74 H 0.01 0.35 0.13 -0.55 8.37 8.31 1vkiA1 LEU 74 HA 0.01 0.03 0.37 -0.75 4.35 4.01 1vkiA1 LEU 74 HB2 0.02 0.02 0.05 -0.04 1.64 1.70 1vkiA1 LEU 74 HB3 0.01 0.08 0.05 -0.04 1.64 1.75 1vkiA1 LEU 74 HG 0.02 0.08 0.03 -0.04 1.64 1.72 1vkiA1 LEU 74 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 1vkiA1 LEU 74 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.76 1vkiA1 LYS 75 H 0.02 0.05 -0.36 -0.55 8.42 7.57 1vkiA1 LYS 75 HA 0.02 0.18 0.67 -0.75 4.32 4.44 1vkiA1 LYS 75 HB2 0.02 -0.03 0.01 -0.04 1.87 1.84 1vkiA1 LYS 75 HB3 0.03 0.06 0.05 -0.04 1.79 1.89 1vkiA1 LYS 75 HG2 0.01 0.06 0.01 -0.04 1.46 1.50 1vkiA1 LYS 75 HG3 0.01 -0.08 0.01 -0.04 1.46 1.36 1vkiA1 LYS 75 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 1vkiA1 LYS 75 HD3 0.01 0.03 0.01 -0.04 1.68 1.70 1vkiA1 LYS 75 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1vkiA1 LYS 75 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1vkiA1 SER 76 H 0.04 0.29 -0.17 -0.55 8.46 8.07 1vkiA1 SER 76 HA 0.05 0.25 0.94 -0.75 4.49 4.97 1vkiA1 SER 76 HB2 -0.06 0.03 0.07 -0.04 3.95 3.94 1vkiA1 SER 76 HB3 -0.00 0.02 -0.11 -0.04 3.93 3.80 1vkiA1 VAL 77 H 0.03 0.26 0.06 -0.55 8.24 8.04 1vkiA1 VAL 77 HA -0.07 0.08 0.19 -0.75 4.13 3.58 1vkiA1 VAL 77 HB -0.02 0.10 0.03 -0.04 2.12 2.19 1vkiA1 VAL 77 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.78 1vkiA1 VAL 77 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.84 1vkiA1 HIS 78 H 0.19 0.11 -0.44 -0.55 8.41 7.72 1vkiA1 HIS 78 HA -0.20 0.01 0.29 -0.75 4.63 3.98 1vkiA1 HIS 78 HB2 -0.10 0.05 -0.17 -0.04 3.26 3.00 1vkiA1 HIS 78 HB3 -0.11 -0.06 0.01 -0.04 3.20 3.00 1vkiA1 HIS 78 HD2 -0.04 0.11 -0.40 -0.04 6.97 6.59 1vkiA1 HIS 78 HE1 -0.03 0.24 0.13 -0.04 7.75 8.04 1vkiA1 LYS 79 H -0.60 0.43 -0.33 -0.55 8.42 7.37 1vkiA1 LYS 79 HA -0.22 0.11 0.32 -0.75 4.32 3.78 1vkiA1 LYS 79 HB2 -0.24 0.06 0.07 -0.04 1.87 1.72 1vkiA1 LYS 79 HB3 -0.17 0.01 0.03 -0.04 1.79 1.61 1vkiA1 LYS 79 HG2 -0.37 0.01 -0.03 -0.04 1.46 1.04 1vkiA1 LYS 79 HG3 -1.00 -0.04 0.03 -0.04 1.46 0.41 1vkiA1 LYS 79 HD2 -0.17 -0.01 0.04 -0.04 1.69 1.51 1vkiA1 LYS 79 HD3 -0.13 0.01 0.00 -0.04 1.68 1.52 1vkiA1 LYS 79 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 1vkiA1 LYS 79 HE3 -0.06 -0.00 0.02 -0.04 2.99 2.91 1vkiA1 THR 80 H -0.14 0.21 -0.17 -0.55 8.28 7.63 1vkiA1 THR 80 HA -0.06 0.10 0.51 -0.75 4.39 4.18 1vkiA1 THR 80 HB -0.08 0.08 0.10 -0.04 4.32 4.38 1vkiA1 THR 80 HG23 -0.03 0.02 -0.17 -0.04 1.22 0.99 1vkiA1 ILE 81 H -0.13 0.33 -0.16 -0.55 8.25 7.75 1vkiA1 ILE 81 HA -0.04 0.18 0.56 -0.75 4.18 4.13 1vkiA1 ILE 81 HB -0.22 0.03 0.00 -0.04 1.89 1.66 1vkiA1 ILE 81 HG12 -0.27 0.09 -0.06 -0.04 1.49 1.20 1vkiA1 ILE 81 HG13 -0.53 -0.02 -0.32 -0.04 1.21 0.30 1vkiA1 ILE 81 HG23 -0.13 -0.00 -0.14 -0.04 0.93 0.62 1vkiA1 ILE 81 HD13 -0.87 -0.02 -0.19 -0.04 0.88 -0.25 1vkiA1 GLY 82 H -0.06 0.23 -0.41 -0.55 8.43 7.64 1vkiA1 GLY 82 HA2 0.01 0.05 0.23 -0.51 4.01 3.78 1vkiA1 GLY 82 HA3 0.05 0.08 0.41 -0.51 4.01 4.03 1vkiA1 ALA 83 H -0.07 0.24 -0.08 -0.55 8.40 7.94 1vkiA1 ALA 83 HA 0.17 0.12 0.51 -0.75 4.34 4.38 1vkiA1 ALA 83 HB3 -0.14 -0.05 0.00 -0.04 1.41 1.18 1vkiA1 ALA 84 H 0.07 0.03 0.13 -0.55 8.40 8.08 1vkiA1 ALA 84 HA 0.04 0.22 0.35 -0.75 4.34 4.20 1vkiA1 ALA 84 HB3 0.02 -0.03 0.08 -0.04 1.41 1.44 1vkiA1 SER 85 H -0.02 0.19 -0.17 -0.55 8.46 7.92 1vkiA1 SER 85 HA -0.11 0.15 0.43 -0.75 4.49 4.21 1vkiA1 SER 85 HB2 -0.12 0.03 0.14 -0.04 3.95 3.96 1vkiA1 SER 85 HB3 -0.06 0.11 -0.16 -0.04 3.93 3.77 1vkiA1 ARG 86 H -0.44 0.14 0.10 -0.55 8.46 7.70 1vkiA1 ARG 86 HA -0.74 -0.04 0.50 -0.75 4.34 3.31 1vkiA1 ARG 86 HB2 -0.34 0.03 0.18 -0.04 1.90 1.73 1vkiA1 ARG 86 HB3 -0.21 -0.04 0.12 -0.04 1.80 1.64 1vkiA1 ARG 86 HG2 -0.11 0.22 -0.12 -0.04 1.67 1.61 1vkiA1 ARG 86 HG3 -0.10 0.06 0.18 -0.04 1.67 1.76 1vkiA1 ARG 86 HD2 -0.07 -0.03 0.01 -0.04 3.22 3.09 1vkiA1 ARG 86 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.12 1vkiA1 VAL 87 H -0.11 0.03 0.19 -0.55 8.24 7.80 1vkiA1 VAL 87 HA -0.11 0.22 0.75 -0.75 4.13 4.23 1vkiA1 VAL 87 HB -0.09 0.05 0.06 -0.04 2.12 2.10 1vkiA1 VAL 87 HG13 -0.14 -0.03 -0.10 -0.04 0.97 0.66 1vkiA1 VAL 87 HG23 -0.04 -0.02 -0.06 -0.04 0.95 0.79 1vkiA1 SER 88 H -0.13 0.70 0.39 -0.55 8.46 8.88 1vkiA1 SER 88 HA -0.06 0.12 0.81 -0.75 4.49 4.61 1vkiA1 SER 88 HB2 -0.28 0.01 0.04 -0.04 3.95 3.69 1vkiA1 SER 88 HB3 -0.14 0.02 -0.05 -0.04 3.93 3.73 1vkiA1 PHE 89 H -0.04 0.10 0.13 -0.55 8.34 7.98 1vkiA1 PHE 89 HA -0.02 0.12 0.58 -0.75 4.62 4.55 1vkiA1 PHE 89 HB2 0.06 0.11 0.14 -0.04 3.15 3.42 1vkiA1 PHE 89 HB3 0.02 -0.05 0.12 -0.04 3.06 3.11 1vkiA1 PHE 89 HD2 0.05 0.12 -0.20 -0.04 7.28 7.21 1vkiA1 PHE 89 HE2 0.03 -0.02 -0.04 -0.04 7.38 7.31 1vkiA1 PHE 89 HZ 0.02 0.00 -0.01 -0.04 7.32 7.29 1vkiA1 GLY 90 H 0.11 0.66 0.31 -0.55 8.43 8.96 1vkiA1 GLY 90 HA2 0.03 0.05 0.65 -0.51 4.01 4.23 1vkiA1 GLY 90 HA3 -0.07 0.03 0.13 -0.51 4.01 3.58 1vkiA1 ARG 91 H 0.21 0.10 0.11 -0.55 8.46 8.34 1vkiA1 ARG 91 HA 0.36 0.20 0.50 -0.75 4.34 4.65 1vkiA1 ARG 91 HB2 0.11 -0.02 0.14 -0.04 1.90 2.09 1vkiA1 ARG 91 HB3 0.13 -0.05 0.10 -0.04 1.80 1.94 1vkiA1 ARG 91 HG2 0.05 0.01 0.03 -0.04 1.67 1.72 1vkiA1 ARG 91 HG3 0.27 0.03 0.01 -0.04 1.67 1.94 1vkiA1 ARG 91 HD2 -0.40 0.13 -0.19 -0.04 3.22 2.71 1vkiA1 ARG 91 HD3 -0.14 -0.02 0.04 -0.04 3.22 3.06 1vkiA1 PRO 92 HA 0.04 0.09 0.29 -0.51 4.44 4.35 1vkiA1 PRO 92 HB2 0.03 0.05 0.07 -0.04 2.28 2.39 1vkiA1 PRO 92 HB3 0.02 0.06 0.14 -0.04 2.02 2.20 1vkiA1 PRO 92 HG2 0.06 0.07 0.11 -0.04 2.03 2.23 1vkiA1 PRO 92 HG3 0.09 0.07 0.12 -0.04 2.03 2.26 1vkiA1 PRO 92 HD2 0.11 0.10 0.20 -0.04 3.68 4.05 1vkiA1 PRO 92 HD3 0.22 0.16 0.25 -0.04 3.65 4.23 1vkiA1 GLU 93 H 0.04 0.09 -0.28 -0.55 8.60 7.91 1vkiA1 GLU 93 HA -0.03 0.12 0.30 -0.75 4.29 3.92 1vkiA1 GLU 93 HB2 -0.03 0.07 0.06 -0.04 2.09 2.16 1vkiA1 GLU 93 HB3 0.00 -0.01 0.09 -0.04 1.99 2.02 1vkiA1 LYS 94 H -0.03 0.11 -0.09 -0.55 8.42 7.85 1vkiA1 LYS 94 HA -0.50 0.10 0.53 -0.75 4.32 3.70 1vkiA1 LYS 94 HB2 -0.06 0.02 0.03 -0.04 1.87 1.82 1vkiA1 LYS 94 HB3 -0.88 0.05 -0.02 -0.04 1.79 0.90 1vkiA1 LYS 94 HG2 -0.15 -0.09 -0.01 -0.04 1.46 1.18 1vkiA1 LYS 94 HG3 -0.05 0.02 0.00 -0.04 1.46 1.39 1vkiA1 LYS 94 HD2 -0.52 0.06 -0.01 -0.04 1.69 1.18 1vkiA1 LYS 94 HD3 -0.70 -0.01 0.01 -0.04 1.68 0.93 1vkiA1 LYS 94 HE2 -0.09 -0.05 -0.04 -0.04 2.99 2.78 1vkiA1 LYS 94 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1vkiA1 MET 95 H -0.00 0.33 -0.33 -0.55 8.47 7.92 1vkiA1 MET 95 HA -0.77 0.01 0.37 -0.75 4.52 3.38 1vkiA1 MET 95 HB2 -0.86 0.00 -0.09 -0.04 2.15 1.16 1vkiA1 MET 95 HB3 -0.14 0.00 0.04 -0.04 2.03 1.89 1vkiA1 MET 95 HG2 -0.20 0.35 -0.42 -0.04 2.63 2.31 1vkiA1 MET 95 HG3 -0.44 0.00 -0.18 -0.04 2.56 1.90 1vkiA1 MET 95 HE3 -0.08 0.01 -0.10 -0.04 2.10 1.90 1vkiA1 LEU 96 H -0.11 0.62 -0.09 -0.55 8.37 8.24 1vkiA1 LEU 96 HA -0.08 0.02 0.54 -0.75 4.35 4.08 1vkiA1 LEU 96 HB2 -0.05 0.02 0.09 -0.04 1.64 1.66 1vkiA1 LEU 96 HB3 -0.06 0.07 0.12 -0.04 1.64 1.73 1vkiA1 LEU 96 HG -0.04 0.03 -0.22 -0.04 1.64 1.37 1vkiA1 LEU 96 HD13 -0.03 -0.04 -0.18 -0.04 0.93 0.63 1vkiA1 LEU 96 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 1vkiA1 GLU 97 H -0.16 0.44 -0.09 -0.55 8.60 8.25 1vkiA1 GLU 97 HA -0.05 0.04 0.34 -0.75 4.29 3.88 1vkiA1 GLU 97 HB2 -0.17 0.04 0.13 -0.04 2.09 2.05 1vkiA1 GLU 97 HB3 -0.47 -0.03 0.17 -0.04 1.99 1.61 1vkiA1 GLU 97 HG2 0.05 0.04 -0.16 -0.04 2.34 2.24 1vkiA1 GLU 97 HG3 -0.03 -0.01 0.03 -0.04 2.34 2.29 1vkiA1 TYR 98 H -0.12 0.50 -0.18 -0.55 8.29 7.94 1vkiA1 TYR 98 HA -0.00 0.09 0.51 -0.75 4.56 4.40 1vkiA1 TYR 98 HB2 -0.01 0.04 0.04 -0.04 3.06 3.09 1vkiA1 TYR 98 HB3 0.04 -0.07 -0.10 -0.04 2.98 2.82 1vkiA1 TYR 98 HD2 -0.08 0.02 -0.20 -0.04 7.15 6.85 1vkiA1 TYR 98 HE2 -0.54 0.01 -0.06 -0.04 6.85 6.22 1vkiA1 LEU 99 H -0.00 0.44 -0.02 -0.55 8.37 8.24 1vkiA1 LEU 99 HA 0.08 0.30 0.69 -0.75 4.35 4.66 1vkiA1 LEU 99 HB2 -0.12 0.12 0.06 -0.04 1.64 1.66 1vkiA1 LEU 99 HB3 0.02 -0.11 0.04 -0.04 1.64 1.54 1vkiA1 LEU 99 HG 0.05 -0.05 -0.17 -0.04 1.64 1.43 1vkiA1 LEU 99 HD13 -0.15 -0.03 -0.12 -0.04 0.93 0.58 1vkiA1 LEU 99 HD23 0.22 0.02 -0.32 -0.04 0.89 0.77 1vkiA1 GLY 100 H -0.02 0.33 -0.09 -0.55 8.43 8.11 1vkiA1 GLY 100 HA2 -0.02 0.15 0.36 -0.51 4.01 3.99 1vkiA1 GLY 100 HA3 -0.00 0.01 0.37 -0.51 4.01 3.88 1vkiA1 VAL 101 H -0.06 0.16 -0.26 -0.55 8.24 7.53 1vkiA1 VAL 101 HA -0.02 0.22 0.86 -0.75 4.13 4.44 1vkiA1 VAL 101 HB -0.01 0.02 -0.22 -0.04 2.12 1.87 1vkiA1 VAL 101 HG13 0.02 0.05 -0.14 -0.04 0.97 0.85 1vkiA1 VAL 101 HG23 -0.08 -0.06 -0.30 -0.04 0.95 0.47 1vkiA1 VAL 102 H -0.01 0.20 0.04 -0.55 8.24 7.92 1vkiA1 VAL 102 HA -0.03 0.19 0.79 -0.75 4.13 4.33 1vkiA1 VAL 102 HB -0.00 0.03 0.06 -0.04 2.12 2.17 1vkiA1 VAL 102 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.75 1vkiA1 VAL 102 HG23 0.00 0.04 -0.11 -0.04 0.95 0.84 1vkiA1 PRO 103 HA 0.02 -0.05 0.50 -0.51 4.44 4.40 1vkiA1 PRO 103 HB2 0.01 0.05 0.08 -0.04 2.28 2.39 1vkiA1 PRO 103 HB3 0.01 0.03 0.11 -0.04 2.02 2.14 1vkiA1 PRO 103 HG2 0.01 0.05 0.10 -0.04 2.03 2.16 1vkiA1 PRO 103 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 1vkiA1 PRO 103 HD2 0.00 0.13 0.20 -0.04 3.68 3.97 1vkiA1 PRO 103 HD3 -0.01 0.16 0.18 -0.04 3.65 3.93 1vkiA1 GLY 104 H 0.04 0.09 0.22 -0.55 8.43 8.24 1vkiA1 GLY 104 HA2 0.08 0.02 0.42 -0.51 4.01 4.02 1vkiA1 GLY 104 HA3 0.09 0.17 0.65 -0.51 4.01 4.41 1vkiA1 SER 105 H 0.03 0.35 -0.14 -0.55 8.46 8.15 1vkiA1 SER 105 HA 0.02 0.18 0.73 -0.75 4.49 4.67 1vkiA1 SER 105 HB2 0.01 0.07 -0.05 -0.04 3.95 3.94 1vkiA1 SER 105 HB3 0.00 -0.04 0.10 -0.04 3.93 3.95 1vkiA1 VAL 106 H 0.06 -0.02 0.01 -0.55 8.24 7.74 1vkiA1 VAL 106 HA 0.03 0.09 0.33 -0.75 4.13 3.83 1vkiA1 VAL 106 HB 0.06 -0.01 0.09 -0.04 2.12 2.21 1vkiA1 VAL 106 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 1vkiA1 VAL 106 HG23 0.01 -0.02 -0.09 -0.04 0.95 0.81 1vkiA1 THR 107 H 0.07 0.30 0.18 -0.55 8.28 8.28 1vkiA1 THR 107 HA 0.07 0.12 0.52 -0.75 4.39 4.34 1vkiA1 THR 107 HB 0.17 0.13 -0.01 -0.04 4.32 4.57 1vkiA1 THR 107 HG23 0.13 -0.03 -0.02 -0.04 1.22 1.26 1vkiA1 VAL 108 H -0.05 0.21 0.07 -0.55 8.24 7.93 1vkiA1 VAL 108 HA 0.21 0.11 0.41 -0.75 4.13 4.10 1vkiA1 VAL 108 HB -0.02 -0.02 0.03 -0.04 2.12 2.08 1vkiA1 VAL 108 HG13 -0.53 0.02 -0.10 -0.04 0.97 0.32 1vkiA1 VAL 108 HG23 0.07 0.02 -0.04 -0.04 0.95 0.96 1vkiA1 PHE 109 H -0.07 0.07 -0.32 -0.55 8.34 7.46 1vkiA1 PHE 109 HA 0.04 0.14 0.29 -0.75 4.62 4.34 1vkiA1 PHE 109 HB2 -0.07 0.05 0.00 -0.04 3.15 3.09 1vkiA1 PHE 109 HB3 -0.15 0.04 -0.00 -0.04 3.06 2.91 1vkiA1 PHE 109 HD2 -0.72 0.13 -0.21 -0.04 7.28 6.43 1vkiA1 PHE 109 HE2 -0.34 0.05 -0.16 -0.04 7.38 6.89 1vkiA1 PHE 109 HZ -0.13 0.04 -0.20 -0.04 7.32 6.99 1vkiA1 GLY 110 H 0.15 0.34 -0.54 -0.55 8.43 7.84 1vkiA1 GLY 110 HA2 0.10 0.11 0.45 -0.51 4.01 4.16 1vkiA1 GLY 110 HA3 0.11 0.07 0.30 -0.51 4.01 3.98 1vkiA1 ALA 111 H 0.07 0.40 -0.39 -0.55 8.40 7.93 1vkiA1 ALA 111 HA -0.21 0.01 0.44 -0.75 4.34 3.83 1vkiA1 ALA 111 HB3 -0.83 0.01 0.03 -0.04 1.41 0.58 1vkiA1 ILE 112 H 0.15 0.41 -0.35 -0.55 8.25 7.91 1vkiA1 ILE 112 HA -0.13 0.10 0.24 -0.75 4.18 3.64 1vkiA1 ILE 112 HB 0.22 -0.02 0.06 -0.04 1.89 2.11 1vkiA1 ILE 112 HG12 -0.24 0.02 -0.03 -0.04 1.49 1.20 1vkiA1 ILE 112 HG13 -0.55 0.04 0.03 -0.04 1.21 0.70 1vkiA1 ILE 112 HG23 0.02 0.02 -0.09 -0.04 0.93 0.85 1vkiA1 ILE 112 HD13 -0.27 -0.03 -0.06 -0.04 0.88 0.47 1vkiA1 ASN 113 H 0.03 0.32 -0.34 -0.55 8.53 8.00 1vkiA1 ASN 113 HA -0.01 0.11 0.72 -0.75 4.76 4.83 1vkiA1 ASN 113 HB2 0.04 0.19 -0.05 -0.04 2.88 3.02 1vkiA1 ASN 113 HB3 0.02 -0.03 -0.10 -0.04 2.79 2.64 1vkiA1 ASN 113 HD21 -0.00 -0.07 0.06 -0.04 7.03 6.98 1vkiA1 ASN 113 HD22 0.02 0.55 0.08 -0.04 7.74 8.34 1vkiA1 ASP 114 H 0.08 0.43 -0.26 -0.55 8.40 8.10 1vkiA1 ASP 114 HA 0.10 0.12 0.61 -0.75 4.63 4.71 1vkiA1 ASP 114 HB2 0.17 0.05 0.02 -0.04 2.71 2.91 1vkiA1 ASP 114 HB3 0.27 0.17 0.25 -0.04 2.70 3.34 1vkiA1 THR 115 H 0.03 0.48 0.07 -0.55 8.28 8.32 1vkiA1 THR 115 HA -0.01 0.21 0.35 -0.75 4.39 4.19 1vkiA1 THR 115 HB -0.02 -0.05 0.09 -0.04 4.32 4.30 1vkiA1 THR 115 HG23 -0.02 0.04 -0.01 -0.04 1.22 1.18 1vkiA1 ALA 116 H -0.00 0.06 -0.18 -0.55 8.40 7.72 1vkiA1 ALA 116 HA -0.04 0.20 0.71 -0.75 4.34 4.45 1vkiA1 ALA 116 HB3 -0.03 -0.02 0.06 -0.04 1.41 1.38 1vkiA1 ARG 117 H -0.04 0.45 -0.42 -0.55 8.46 7.90 1vkiA1 ARG 117 HA -0.06 0.07 0.30 -0.75 4.34 3.90 1vkiA1 ARG 117 HB2 -0.13 0.05 -0.12 -0.04 1.90 1.65 1vkiA1 ARG 117 HB3 -0.23 -0.02 0.15 -0.04 1.80 1.67 1vkiA1 ARG 117 HG2 -0.54 0.08 0.00 -0.04 1.67 1.18 1vkiA1 ARG 117 HG3 -0.20 0.11 -0.08 -0.04 1.67 1.45 1vkiA1 ARG 117 HD2 -0.16 -0.01 0.05 -0.04 3.22 3.07 1vkiA1 ARG 117 HD3 -0.11 0.01 -0.06 -0.04 3.22 3.01 1vkiA1 GLN 118 H -0.18 0.01 -0.18 -0.55 8.47 7.57 1vkiA1 GLN 118 HA -0.19 0.20 0.60 -0.75 4.36 4.21 1vkiA1 GLN 118 HB2 -1.21 -0.05 -0.01 -0.04 2.15 0.84 1vkiA1 GLN 118 HB3 -0.80 -0.04 0.06 -0.04 2.02 1.20 1vkiA1 GLN 118 HG2 -0.28 -0.04 -0.21 -0.04 2.40 1.83 1vkiA1 GLN 118 HG3 -0.41 -0.04 -0.04 -0.04 2.39 1.85 1vkiA1 GLN 118 HE21 -0.07 -0.05 -0.05 -0.04 6.97 6.77 1vkiA1 GLN 118 HE22 -0.10 0.32 -0.18 -0.04 7.69 7.68 1vkiA1 VAL 119 H 0.05 0.13 -0.22 -0.55 8.24 7.65 1vkiA1 VAL 119 HA -0.07 0.24 0.73 -0.75 4.13 4.27 1vkiA1 VAL 119 HB 0.15 0.04 -0.07 -0.04 2.12 2.20 1vkiA1 VAL 119 HG13 -0.32 -0.03 -0.44 -0.04 0.97 0.14 1vkiA1 VAL 119 HG23 0.13 -0.02 -0.25 -0.04 0.95 0.76 1vkiA1 THR 120 H -0.26 0.63 0.30 -0.55 8.28 8.40 1vkiA1 THR 120 HA 0.11 0.19 0.83 -0.75 4.39 4.77 1vkiA1 THR 120 HB -0.51 -0.04 0.18 -0.04 4.32 3.91 1vkiA1 THR 120 HG23 0.15 0.01 -0.18 -0.04 1.22 1.16 1vkiA1 PHE 121 H 0.38 0.28 0.07 -0.55 8.34 8.51 1vkiA1 PHE 121 HA 0.10 0.14 0.88 -0.75 4.62 4.99 1vkiA1 PHE 121 HB2 0.05 0.06 0.02 -0.04 3.15 3.24 1vkiA1 PHE 121 HB3 0.04 -0.03 -0.10 -0.04 3.06 2.93 1vkiA1 PHE 121 HD2 0.01 0.04 -0.11 -0.04 7.28 7.19 1vkiA1 PHE 121 HE2 -0.23 0.01 -0.07 -0.04 7.38 7.04 1vkiA1 PHE 121 HZ -0.10 0.00 -0.17 -0.04 7.32 7.01 1vkiA1 VAL 122 H 0.12 0.74 0.44 -0.55 8.24 8.98 1vkiA1 VAL 122 HA 0.12 0.27 1.02 -0.75 4.13 4.79 1vkiA1 VAL 122 HB 0.07 -0.09 0.20 -0.04 2.12 2.26 1vkiA1 VAL 122 HG13 0.04 -0.02 -0.19 -0.04 0.97 0.76 1vkiA1 VAL 122 HG23 0.15 0.02 -0.17 -0.04 0.95 0.91 1vkiA1 LEU 123 H 0.08 0.79 0.33 -0.55 8.37 9.02 1vkiA1 LEU 123 HA 0.07 0.15 1.01 -0.75 4.35 4.82 1vkiA1 LEU 123 HB2 0.05 -0.01 0.04 -0.04 1.64 1.68 1vkiA1 LEU 123 HB3 0.05 0.00 -0.03 -0.04 1.64 1.61 1vkiA1 LEU 123 HG 0.11 0.01 -0.26 -0.04 1.64 1.45 1vkiA1 LEU 123 HD13 0.05 0.02 -0.15 -0.04 0.93 0.81 1vkiA1 LEU 123 HD23 0.08 0.01 -0.12 -0.04 0.89 0.83 1vkiA1 ASP 124 H 0.03 0.64 0.34 -0.55 8.40 8.86 1vkiA1 ASP 124 HA 0.02 0.31 0.66 -0.75 4.63 4.86 1vkiA1 ASP 124 HB2 0.02 0.13 0.19 -0.04 2.71 3.01 1vkiA1 ASP 124 HB3 0.02 -0.12 0.28 -0.04 2.70 2.84 1vkiA1 SER 125 H 0.01 0.37 0.17 -0.55 8.46 8.47 1vkiA1 SER 125 HA 0.02 0.14 0.28 -0.75 4.49 4.17 1vkiA1 SER 125 HB2 0.01 -0.11 0.04 -0.04 3.95 3.85 1vkiA1 SER 125 HB3 0.01 0.08 -0.08 -0.04 3.93 3.89 1vkiA1 ASP 126 H 0.01 0.02 -0.13 -0.55 8.40 7.75 1vkiA1 ASP 126 HA 0.01 0.16 0.46 -0.75 4.63 4.50 1vkiA1 ASP 126 HB2 0.01 -0.10 0.07 -0.04 2.71 2.64 1vkiA1 ASP 126 HB3 0.01 0.06 -0.01 -0.04 2.70 2.72 1vkiA1 LEU 127 H 0.01 0.08 -0.27 -0.55 8.37 7.64 1vkiA1 LEU 127 HA 0.01 0.01 0.40 -0.75 4.35 4.01 1vkiA1 LEU 127 HB2 0.01 -0.23 0.07 -0.04 1.64 1.46 1vkiA1 LEU 127 HB3 0.02 0.23 0.11 -0.04 1.64 1.96 1vkiA1 LEU 127 HG -0.00 0.08 -0.34 -0.04 1.64 1.34 1vkiA1 LEU 127 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.72 1vkiA1 LEU 127 HD23 0.01 -0.01 -0.23 -0.04 0.89 0.62 1vkiA1 LEU 128 H 0.01 0.35 -0.32 -0.55 8.37 7.87 1vkiA1 LEU 128 HA 0.01 0.10 0.35 -0.75 4.35 4.05 1vkiA1 LEU 128 HB2 0.02 0.08 0.00 -0.04 1.64 1.69 1vkiA1 LEU 128 HB3 0.02 -0.02 0.05 -0.04 1.64 1.64 1vkiA1 LEU 128 HG 0.02 0.04 -0.13 -0.04 1.64 1.53 1vkiA1 LEU 128 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 1vkiA1 LEU 128 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.72 1vkiA1 GLU 129 H 0.01 0.27 -0.51 -0.55 8.60 7.82 1vkiA1 GLU 129 HA 0.01 0.07 0.61 -0.75 4.29 4.22 1vkiA1 GLU 129 HB2 0.01 0.14 0.12 -0.04 2.09 2.32 1vkiA1 GLU 129 HB3 0.01 -0.07 0.08 -0.04 1.99 1.97 1vkiA1 GLU 129 HG2 0.01 -0.01 0.00 -0.04 2.34 2.29 1vkiA1 GLU 129 HG3 0.01 0.15 -0.03 -0.04 2.34 2.42 1vkiA1 ASN 130 H 0.00 0.37 -0.25 -0.55 8.53 8.11 1vkiA1 ASN 130 HA 0.00 0.01 0.72 -0.75 4.76 4.75 1vkiA1 ASN 130 HB2 -0.01 0.17 0.15 -0.04 2.88 3.16 1vkiA1 ASN 130 HB3 -0.01 -0.05 0.16 -0.04 2.79 2.84 1vkiA1 ASN 130 HD21 0.01 -0.13 0.07 -0.04 7.03 6.94 1vkiA1 ASN 130 HD22 0.00 0.41 0.28 -0.04 7.74 8.39 1vkiA1 GLU 131 H 0.00 0.12 0.17 -0.55 8.60 8.34 1vkiA1 GLU 131 HA 0.00 0.10 0.45 -0.75 4.29 4.09 1vkiA1 GLU 131 HB2 0.00 0.05 0.14 -0.04 2.09 2.24 1vkiA1 GLU 131 HB3 0.00 -0.03 0.16 -0.04 1.99 2.07 1vkiA1 GLU 131 HG2 0.00 -0.03 -0.22 -0.04 2.34 2.05 1vkiA1 GLU 131 HG3 0.00 -0.00 0.07 -0.04 2.34 2.37 1vkiA1 LEU 132 H -0.01 0.08 -0.04 -0.55 8.37 7.85 1vkiA1 LEU 132 HA -0.00 0.18 0.89 -0.75 4.35 4.66 1vkiA1 LEU 132 HB2 -0.02 -0.10 -0.02 -0.04 1.64 1.46 1vkiA1 LEU 132 HB3 -0.02 0.15 -0.06 -0.04 1.64 1.67 1vkiA1 LEU 132 HG -0.00 -0.13 -0.21 -0.04 1.64 1.26 1vkiA1 LEU 132 HD13 -0.00 0.01 -0.16 -0.04 0.93 0.74 1vkiA1 LEU 132 HD23 0.00 0.03 -0.22 -0.04 0.89 0.66 1vkiA1 VAL 133 H -0.01 0.75 0.36 -0.55 8.24 8.78 1vkiA1 VAL 133 HA -0.09 0.26 0.90 -0.75 4.13 4.45 1vkiA1 VAL 133 HB -0.06 -0.01 0.04 -0.04 2.12 2.04 1vkiA1 VAL 133 HG13 -0.02 -0.03 -0.22 -0.04 0.97 0.66 1vkiA1 VAL 133 HG23 -0.02 -0.01 -0.20 -0.04 0.95 0.68 1vkiA1 ASN 134 H -0.15 0.42 0.36 -0.55 8.53 8.62 1vkiA1 ASN 134 HA -0.02 0.43 1.05 -0.75 4.76 5.46 1vkiA1 ASN 134 HB2 -0.54 -0.09 0.05 -0.04 2.88 2.26 1vkiA1 ASN 134 HB3 -0.16 -0.03 -0.11 -0.04 2.79 2.45 1vkiA1 ASN 134 HD21 -0.28 0.49 -0.38 -0.04 7.03 6.82 1vkiA1 ASN 134 HD22 -0.84 -0.06 -0.72 -0.04 7.74 6.08 1vkiA1 GLY 135 H 0.13 0.68 0.40 -0.55 8.43 9.10 1vkiA1 GLY 135 HA2 -0.10 0.11 0.53 -0.51 4.01 4.04 1vkiA1 GLY 135 HA3 -0.03 -0.06 0.42 -0.51 4.01 3.83 1vkiA1 HIS 136 H 0.00 0.13 0.21 -0.55 8.41 8.20 1vkiA1 HIS 136 HA 0.12 0.31 0.78 -0.75 4.63 5.08 1vkiA1 HIS 136 HB2 0.08 -0.09 0.07 -0.04 3.26 3.28 1vkiA1 HIS 136 HB3 0.05 0.20 -0.01 -0.04 3.20 3.39 1vkiA1 HIS 136 HD2 0.05 0.03 0.01 -0.04 6.97 7.01 1vkiA1 HIS 136 HE1 0.17 -0.00 -0.05 -0.04 7.75 7.82 1vkiA1 PRO 137 HA -0.27 0.11 0.40 -0.51 4.44 4.18 1vkiA1 PRO 137 HB2 -0.64 0.00 0.14 -0.04 2.28 1.74 1vkiA1 PRO 137 HB3 -0.31 0.05 0.00 -0.04 2.02 1.73 1vkiA1 PRO 137 HG2 -0.02 -0.02 -0.01 -0.04 2.03 1.94 1vkiA1 PRO 137 HG3 0.19 0.02 -0.08 -0.04 2.03 2.12 1vkiA1 PRO 137 HD2 0.14 0.38 0.11 -0.04 3.68 4.27 1vkiA1 PRO 137 HD3 0.15 0.12 0.11 -0.04 3.65 3.98 1vkiA1 LEU 138 H 0.08 0.44 -0.29 -0.55 8.37 8.05 1vkiA1 LEU 138 HA 0.02 0.07 0.19 -0.75 4.35 3.87 1vkiA1 LEU 138 HB2 -0.11 0.03 -0.05 -0.04 1.64 1.46 1vkiA1 LEU 138 HB3 -0.04 0.11 0.11 -0.04 1.64 1.78 1vkiA1 LEU 138 HG -0.10 -0.14 -0.52 -0.04 1.64 0.84 1vkiA1 LEU 138 HD13 -0.08 0.05 -0.30 -0.04 0.93 0.57 1vkiA1 LEU 138 HD23 0.06 0.04 -0.22 -0.04 0.89 0.73 1vkiA1 SER 139 H 0.01 0.15 -0.46 -0.55 8.46 7.62 1vkiA1 SER 139 HA -0.05 0.11 0.51 -0.75 4.49 4.30 1vkiA1 SER 139 HB2 -0.06 0.12 -0.25 -0.04 3.95 3.72 1vkiA1 SER 139 HB3 -0.05 -0.01 -0.10 -0.04 3.93 3.73 1vkiA1 ASN 140 H -0.12 0.19 0.11 -0.55 8.53 8.17 1vkiA1 ASN 140 HA -0.69 0.21 0.63 -0.75 4.76 4.15 1vkiA1 ASN 140 HB2 -0.38 0.05 0.26 -0.04 2.88 2.76 1vkiA1 ASN 140 HB3 -0.24 0.03 0.14 -0.04 2.79 2.68 1vkiA1 ASN 140 HD21 0.05 -0.03 0.00 -0.04 7.03 7.01 1vkiA1 ASN 140 HD22 -0.05 0.14 0.05 -0.04 7.74 7.84 1vkiA1 ASP 141 H -0.16 0.02 -0.36 -0.55 8.40 7.36 1vkiA1 ASP 141 HA -0.35 0.31 0.76 -0.75 4.63 4.59 1vkiA1 ASP 141 HB2 -0.14 0.11 0.23 -0.04 2.71 2.88 1vkiA1 ASP 141 HB3 -0.10 -0.06 0.08 -0.04 2.70 2.58 1vkiA1 GLN 142 H -0.17 0.33 -0.17 -0.55 8.47 7.91 1vkiA1 GLN 142 HA -0.17 0.31 0.85 -0.75 4.36 4.60 1vkiA1 GLN 142 HB2 0.04 -0.02 -0.05 -0.04 2.15 2.08 1vkiA1 GLN 142 HB3 0.09 -0.00 -0.09 -0.04 2.02 1.98 1vkiA1 GLN 142 HG2 -0.00 0.04 -0.08 -0.04 2.40 2.31 1vkiA1 GLN 142 HG3 -0.07 -0.09 -0.65 -0.04 2.39 1.55 1vkiA1 GLN 142 HE21 0.03 -0.05 -0.07 -0.04 6.97 6.83 1vkiA1 GLN 142 HE22 -0.02 -0.08 -0.15 -0.04 7.69 7.40 1vkiA1 THR 143 H 0.20 0.58 0.27 -0.55 8.28 8.78 1vkiA1 THR 143 HA 0.23 0.13 0.72 -0.75 4.39 4.71 1vkiA1 THR 143 HB 0.25 -0.01 0.06 -0.04 4.32 4.58 1vkiA1 THR 143 HG23 0.11 -0.01 -0.23 -0.04 1.22 1.06 1vkiA1 THR 144 H 0.15 0.70 0.35 -0.55 8.28 8.93 1vkiA1 THR 144 HA 0.10 0.23 0.96 -0.75 4.39 4.92 1vkiA1 THR 144 HB 0.09 0.01 0.10 -0.04 4.32 4.48 1vkiA1 THR 144 HG23 0.05 0.00 -0.21 -0.04 1.22 1.02 1vkiA1 THR 145 H 0.07 0.75 0.46 -0.55 8.28 9.01 1vkiA1 THR 145 HA 0.03 0.33 1.02 -0.75 4.39 5.02 1vkiA1 THR 145 HB 0.03 -0.10 0.13 -0.04 4.32 4.33 1vkiA1 THR 145 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.99 1vkiA1 ILE 146 H 0.06 0.65 0.38 -0.55 8.25 8.79 1vkiA1 ILE 146 HA 0.07 0.24 0.81 -0.75 4.18 4.55 1vkiA1 ILE 146 HB 0.10 -0.04 0.08 -0.04 1.89 1.99 1vkiA1 ILE 146 HG12 0.17 -0.00 -0.13 -0.04 1.49 1.50 1vkiA1 ILE 146 HG13 0.07 0.00 -0.33 -0.04 1.21 0.91 1vkiA1 ILE 146 HG23 0.14 0.04 -0.22 -0.04 0.93 0.85 1vkiA1 ILE 146 HD13 0.16 -0.02 -0.27 -0.04 0.88 0.70 1vkiA1 ALA 147 H 0.04 0.19 0.18 -0.55 8.40 8.27 1vkiA1 ALA 147 HA 0.02 0.23 0.75 -0.75 4.34 4.57 1vkiA1 ALA 147 HB3 0.02 0.00 0.18 -0.04 1.41 1.57 1vkiA1 SER 148 H 0.01 0.76 0.27 -0.55 8.46 8.96 1vkiA1 SER 148 HA 0.01 0.00 0.32 -0.75 4.49 4.07 1vkiA1 SER 148 HB2 0.01 -0.09 0.04 -0.04 3.95 3.87 1vkiA1 SER 148 HB3 0.00 0.08 -0.08 -0.04 3.93 3.89 1vkiA1 LYS 149 H 0.02 0.17 -0.09 -0.55 8.42 7.96 1vkiA1 LYS 149 HA 0.03 0.09 0.47 -0.75 4.32 4.15 1vkiA1 LYS 149 HB2 0.02 -0.02 0.06 -0.04 1.87 1.89 1vkiA1 LYS 149 HB3 0.02 0.04 0.04 -0.04 1.79 1.85 1vkiA1 LYS 149 HG2 0.02 0.01 0.08 -0.04 1.46 1.52 1vkiA1 LYS 149 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 1vkiA1 ASP 150 H 0.04 0.17 -0.39 -0.55 8.40 7.67 1vkiA1 ASP 150 HA 0.06 0.09 0.59 -0.75 4.63 4.62 1vkiA1 ASP 150 HB2 0.06 0.08 0.13 -0.04 2.71 2.94 1vkiA1 ASP 150 HB3 0.09 0.03 0.04 -0.04 2.70 2.82 1vkiA1 LEU 151 H 0.06 0.39 -0.25 -0.55 8.37 8.03 1vkiA1 LEU 151 HA 0.14 0.04 0.46 -0.75 4.35 4.24 1vkiA1 LEU 151 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.58 1vkiA1 LEU 151 HB3 0.03 0.17 0.08 -0.04 1.64 1.88 1vkiA1 LEU 151 HG 0.03 0.02 -0.27 -0.04 1.64 1.38 1vkiA1 LEU 151 HD13 -0.08 -0.02 -0.08 -0.04 0.93 0.71 1vkiA1 LEU 151 HD23 -0.04 -0.02 -0.12 -0.04 0.89 0.67 1vkiA1 ILE 152 H 0.06 0.33 -0.20 -0.55 8.25 7.89 1vkiA1 ILE 152 HA 0.05 0.04 0.45 -0.75 4.18 3.96 1vkiA1 ILE 152 HB 0.04 0.17 0.17 -0.04 1.89 2.22 1vkiA1 ILE 152 HG12 0.04 -0.02 -0.01 -0.04 1.49 1.46 1vkiA1 ILE 152 HG13 0.04 0.03 0.04 -0.04 1.21 1.27 1vkiA1 ILE 152 HG23 0.03 0.00 -0.08 -0.04 0.93 0.85 1vkiA1 ILE 152 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 1vkiA1 ARG 153 H 0.07 0.36 -0.15 -0.55 8.46 8.18 1vkiA1 ARG 153 HA 0.03 0.02 0.29 -0.75 4.34 3.93 1vkiA1 ARG 153 HB2 0.07 0.02 0.15 -0.04 1.90 2.10 1vkiA1 ARG 153 HB3 0.04 0.04 0.01 -0.04 1.80 1.84 1vkiA1 ARG 153 HG2 0.03 -0.05 0.03 -0.04 1.67 1.64 1vkiA1 ARG 153 HG3 0.04 0.13 0.05 -0.04 1.67 1.84 1vkiA1 ARG 153 HD2 0.01 0.04 0.00 -0.04 3.22 3.24 1vkiA1 ARG 153 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 1vkiA1 PHE 154 H 0.22 0.60 -0.26 -0.55 8.34 8.35 1vkiA1 PHE 154 HA 0.07 0.02 0.37 -0.75 4.62 4.33 1vkiA1 PHE 154 HB2 0.14 -0.03 0.05 -0.04 3.15 3.27 1vkiA1 PHE 154 HB3 0.09 0.09 0.17 -0.04 3.06 3.36 1vkiA1 PHE 154 HD2 0.15 0.02 -0.08 -0.04 7.28 7.33 1vkiA1 PHE 154 HE2 0.10 0.02 -0.09 -0.04 7.38 7.37 1vkiA1 PHE 154 HZ 0.10 0.06 0.02 -0.04 7.32 7.46 1vkiA1 LEU 155 H 0.07 0.57 -0.11 -0.55 8.37 8.35 1vkiA1 LEU 155 HA -0.53 -0.04 0.31 -0.75 4.35 3.34 1vkiA1 LEU 155 HB2 -0.04 0.07 0.20 -0.04 1.64 1.83 1vkiA1 LEU 155 HB3 -0.14 0.08 0.05 -0.04 1.64 1.59 1vkiA1 LEU 155 HG 0.06 0.07 0.03 -0.04 1.64 1.75 1vkiA1 LEU 155 HD13 0.00 -0.05 -0.11 -0.04 0.93 0.74 1vkiA1 LEU 155 HD23 -0.69 -0.02 -0.03 -0.04 0.89 0.10 1vkiA1 GLU 156 H -0.02 0.62 -0.05 -0.55 8.60 8.60 1vkiA1 GLU 156 HA -0.01 0.01 0.22 -0.75 4.29 3.75 1vkiA1 GLU 156 HB2 0.00 0.08 0.11 -0.04 2.09 2.25 1vkiA1 GLU 156 HB3 -0.00 -0.07 -0.03 -0.04 1.99 1.84 1vkiA1 GLU 156 HG2 0.01 -0.06 0.03 -0.04 2.34 2.27 1vkiA1 GLU 156 HG3 0.01 0.14 0.10 -0.04 2.34 2.55 1vkiA1 ALA 157 H -0.03 0.57 -0.23 -0.55 8.40 8.16 1vkiA1 ALA 157 HA 0.02 -0.01 0.45 -0.75 4.34 4.04 1vkiA1 ALA 157 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 1vkiA1 THR 158 H -0.13 0.43 -0.22 -0.55 8.28 7.82 1vkiA1 THR 158 HA -0.01 0.09 0.72 -0.75 4.39 4.43 1vkiA1 THR 158 HB -0.05 0.07 0.00 -0.04 4.32 4.30 1vkiA1 THR 158 HG23 -0.52 0.03 -0.10 -0.04 1.22 0.58 1vkiA1 GLY 159 H -0.04 0.47 -0.47 -0.55 8.43 7.84 1vkiA1 GLY 159 HA2 -0.08 -0.02 0.23 -0.51 4.01 3.63 1vkiA1 GLY 159 HA3 -0.17 0.10 0.48 -0.51 4.01 3.91 1vkiA1 HIS 160 H -0.01 0.52 -0.10 -0.55 8.41 8.27 1vkiA1 HIS 160 HA 0.00 0.17 0.79 -0.75 4.63 4.84 1vkiA1 HIS 160 HB2 -0.23 0.00 0.06 -0.04 3.26 3.05 1vkiA1 HIS 160 HB3 0.03 -0.12 -0.07 -0.04 3.20 2.99 1vkiA1 HIS 160 HD2 0.27 0.33 0.06 -0.04 6.97 7.59 1vkiA1 HIS 160 HE1 -0.05 0.25 0.08 -0.04 7.75 7.98 1vkiA1 ALA 161 H 0.02 0.21 0.03 -0.55 8.40 8.12 1vkiA1 ALA 161 HA 0.03 0.10 0.64 -0.75 4.34 4.36 1vkiA1 ALA 161 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 1vkiA1 PRO 162 HA 0.16 0.23 0.54 -0.51 4.44 4.85 1vkiA1 PRO 162 HB2 0.09 -0.07 -0.18 -0.04 2.28 2.09 1vkiA1 PRO 162 HB3 0.11 -0.02 -0.03 -0.04 2.02 2.04 1vkiA1 PRO 162 HG2 0.05 -0.05 0.04 -0.04 2.03 2.03 1vkiA1 PRO 162 HG3 0.05 -0.00 0.08 -0.04 2.03 2.11 1vkiA1 PRO 162 HD2 0.04 0.01 0.24 -0.04 3.68 3.93 1vkiA1 PRO 162 HD3 0.04 0.42 0.27 -0.04 3.65 4.33 1vkiA1 LEU 163 H 0.13 0.64 0.42 -0.55 8.37 9.01 1vkiA1 LEU 163 HA 0.06 0.15 0.84 -0.75 4.35 4.65 1vkiA1 LEU 163 HB2 0.10 -0.10 0.14 -0.04 1.64 1.74 1vkiA1 LEU 163 HB3 0.07 -0.00 -0.05 -0.04 1.64 1.62 1vkiA1 LEU 163 HG 0.11 0.08 -0.02 -0.04 1.64 1.77 1vkiA1 LEU 163 HD13 0.14 -0.01 -0.05 -0.04 0.93 0.97 1vkiA1 LEU 163 HD23 0.06 0.02 -0.07 -0.04 0.89 0.87 1vkiA1 VAL 164 H 0.04 0.25 0.09 -0.55 8.24 8.07 1vkiA1 VAL 164 HA 0.04 0.25 0.92 -0.75 4.13 4.59 1vkiA1 VAL 164 HB 0.03 0.00 0.16 -0.04 2.12 2.27 1vkiA1 VAL 164 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.81 1vkiA1 VAL 164 HG23 0.04 0.02 -0.12 -0.04 0.95 0.85 1vkiA1 LEU 165 H 0.03 0.52 0.26 -0.55 8.37 8.63 1vkiA1 LEU 165 HA 0.01 0.19 0.81 -0.75 4.35 4.61 1vkiA1 LEU 165 HB2 0.01 -0.07 -0.22 -0.04 1.64 1.33 1vkiA1 LEU 165 HB3 -0.00 0.04 -0.16 -0.04 1.64 1.48 1vkiA1 LEU 165 HG 0.03 -0.12 -0.73 -0.04 1.64 0.77 1vkiA1 LEU 165 HD13 0.02 0.04 -0.20 -0.04 0.93 0.75 1vkiA1 LEU 165 HD23 0.01 0.06 -0.02 -0.04 0.89 0.89 1vkiA1 LYS 166 H -0.00 0.28 0.12 -0.55 8.42 8.27 1vkiA1 LYS 166 HA 0.00 -0.15 0.93 -0.75 4.32 4.35 1vkiA1 LYS 166 HB2 0.00 0.01 0.14 -0.04 1.87 1.98 1vkiA1 LYS 166 HB3 -0.01 0.08 0.24 -0.04 1.79 2.06 1vkiA1 LYS 166 HG2 -0.01 0.08 -0.03 -0.04 1.46 1.46 1vkiA1 LYS 166 HG3 -0.00 -0.11 0.05 -0.04 1.46 1.35 1vkiA1 LYS 166 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 1vkiA1 LYS 166 HD3 -0.00 0.03 0.03 -0.04 1.68 1.70 1vkiA1 LYS 166 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 1vkiA1 LYS 166 HE3 -0.00 0.06 0.02 -0.04 2.99 3.02 1vkiA1 VAL 167 H 0.00 0.07 0.16 -0.55 8.24 7.92 1vkiA1 VAL 167 HA -0.02 0.25 0.84 -0.75 4.13 4.44 1vkiA1 VAL 167 HB -0.02 -0.04 -0.00 -0.04 2.12 2.01 1vkiA1 VAL 167 HG13 -0.03 0.02 -0.25 -0.04 0.97 0.67 1vkiA1 VAL 167 HG23 0.01 0.00 -0.15 -0.04 0.95 0.77 1vkiA1 SER 168 H 0.00 -0.10 0.10 -0.55 8.46 7.91 1vkiA1 SER 168 HA 0.00 0.24 0.73 -0.75 4.49 4.71 1vkiA1 SER 168 HB2 0.01 0.05 0.08 -0.04 3.95 4.04 1vkiA1 SER 168 HB3 0.01 -0.08 0.05 -0.04 3.93 3.87 1vkiA1 GLU 169 H 0.00 0.55 0.25 -0.55 8.60 8.86 1vkiA1 GLU 169 HA -0.00 0.14 0.23 -0.75 4.29 3.90 1vkiA1 GLU 169 HB2 0.00 -0.01 0.14 -0.04 2.09 2.18 1vkiA1 GLU 169 HB3 -0.00 0.00 0.07 -0.04 1.99 2.01 1vkiA1 GLU 169 HG2 -0.00 0.00 -0.03 -0.04 2.34 2.27 1vkiA1 GLU 169 HG3 -0.00 0.00 -0.07 -0.04 2.34 2.22