============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 5 0.900 25.676 29.360 55.782 -99.200 -91.000 PHE 8 1.000 28.357 28.480 49.692 -99.200 -91.000 TYR 13 0.840 36.490 20.815 56.230 -99.200 -91.000 HIS 16 0.900 41.186 24.776 53.627 -99.200 -91.000 HIS 22 0.900 42.473 14.594 51.274 -99.200 -91.000 PHE 44 1.000 33.363 20.610 45.342 -99.200 -91.000 PHE 53 1.000 40.126 10.601 39.858 -99.200 -91.000 HIS 60 0.900 49.658 0.914 35.137 -99.200 -91.000 TYR 64 0.840 46.479 14.635 42.141 -99.200 -91.000 TYR 65 0.840 37.901 13.718 43.487 -99.200 -91.000 TRP 70 1.040 39.741 27.586 45.065 -99.200 -91.000 TRP6 70 1.020 38.597 26.845 46.992 -99.200 -91.000 TRP 77 1.040 34.877 33.736 54.183 -99.200 -91.000 TRP6 77 1.020 33.822 31.725 54.852 -99.200 -91.000 HIS 80 0.900 35.729 33.100 58.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ke2B1 VAL 11 HA 0.13 -0.14 0.22 -0.75 4.13 3.59 3ke2B1 SER 12 H 0.10 0.05 0.10 -0.55 8.46 8.17 3ke2B1 SER 12 HA 0.04 0.18 0.42 -0.75 4.49 4.37 3ke2B1 SER 12 HB2 0.03 -0.06 0.18 -0.04 3.95 4.06 3ke2B1 SER 12 HB3 0.03 0.14 0.16 -0.04 3.93 4.22 3ke2B1 LYS 13 H 0.03 0.19 0.20 -0.55 8.42 8.29 3ke2B1 LYS 13 HA 0.03 0.18 0.48 -0.75 4.32 4.26 3ke2B1 LYS 13 HB2 0.02 0.07 0.15 -0.04 1.87 2.08 3ke2B1 LYS 13 HB3 0.02 -0.03 0.11 -0.04 1.79 1.86 3ke2B1 GLN 14 H 0.05 0.03 -0.18 -0.55 8.47 7.82 3ke2B1 GLN 14 HA 0.06 0.19 0.60 -0.75 4.36 4.47 3ke2B1 GLN 14 HB2 0.03 -0.03 0.02 -0.04 2.15 2.12 3ke2B1 GLN 14 HB3 0.04 0.09 -0.00 -0.04 2.02 2.10 3ke2B1 GLN 14 HG2 0.01 0.06 -0.00 -0.04 2.40 2.43 3ke2B1 GLN 14 HG3 0.03 0.06 -0.03 -0.04 2.39 2.41 3ke2B1 GLN 14 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 3ke2B1 GLN 14 HE22 0.01 0.07 -0.02 -0.04 7.69 7.71 3ke2B1 HIS 15 H 0.14 -0.00 -0.21 -0.55 8.41 7.79 3ke2B1 HIS 15 HA 0.05 0.11 0.47 -0.75 4.63 4.51 3ke2B1 HIS 15 HB2 -0.02 -0.05 0.08 -0.04 3.26 3.23 3ke2B1 HIS 15 HB3 0.02 0.06 0.03 -0.04 3.20 3.27 3ke2B1 HIS 15 HD2 0.01 -0.01 0.06 -0.04 6.97 6.98 3ke2B1 HIS 15 HE1 0.06 0.03 -0.02 -0.04 7.75 7.78 3ke2B1 LYS 16 H 0.07 0.60 -0.20 -0.55 8.42 8.33 3ke2B1 LYS 16 HA -0.04 0.09 0.36 -0.75 4.32 3.97 3ke2B1 LYS 16 HB2 0.02 0.18 0.02 -0.04 1.87 2.05 3ke2B1 LYS 16 HB3 0.03 -0.06 0.15 -0.04 1.79 1.86 3ke2B1 LYS 16 HG2 -0.01 0.08 -0.00 -0.04 1.46 1.49 3ke2B1 LYS 16 HG3 0.01 0.02 0.00 -0.04 1.46 1.45 3ke2B1 ALA 17 H 0.06 0.42 -0.24 -0.55 8.40 8.09 3ke2B1 ALA 17 HA 0.05 0.01 0.22 -0.75 4.34 3.86 3ke2B1 ALA 17 HB3 0.07 0.02 0.12 -0.04 1.41 1.58 3ke2B1 PHE 18 H 0.20 0.22 -0.75 -0.55 8.34 7.46 3ke2B1 PHE 18 HA 0.01 0.04 0.51 -0.75 4.62 4.42 3ke2B1 PHE 18 HB2 0.04 0.06 0.09 -0.04 3.15 3.29 3ke2B1 PHE 18 HB3 0.07 0.04 0.17 -0.04 3.06 3.29 3ke2B1 PHE 18 HD2 0.02 0.02 -0.07 -0.04 7.28 7.21 3ke2B1 PHE 18 HE2 -0.12 0.01 -0.03 -0.04 7.38 7.21 3ke2B1 PHE 18 HZ -0.11 0.01 -0.02 -0.04 7.32 7.16 3ke2B1 LEU 19 H 0.08 0.70 0.04 -0.55 8.37 8.65 3ke2B1 LEU 19 HA -0.04 -0.03 0.41 -0.75 4.35 3.94 3ke2B1 LEU 19 HB2 -0.06 0.13 0.15 -0.04 1.64 1.81 3ke2B1 LEU 19 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 3ke2B1 LEU 19 HG -0.09 0.07 0.09 -0.04 1.64 1.67 3ke2B1 LEU 19 HD13 -0.37 -0.02 -0.07 -0.04 0.93 0.44 3ke2B1 LEU 19 HD23 0.22 -0.02 -0.02 -0.04 0.89 1.03 3ke2B1 ARG 20 H 0.01 0.58 -0.34 -0.55 8.46 8.16 3ke2B1 ARG 20 HA 0.09 0.02 0.29 -0.75 4.34 3.98 3ke2B1 ARG 20 HB2 0.04 0.02 -0.02 -0.04 1.90 1.90 3ke2B1 ARG 20 HB3 0.04 0.21 0.04 -0.04 1.80 2.05 3ke2B1 ARG 20 HG2 0.08 -0.02 -0.37 -0.04 1.67 1.32 3ke2B1 ARG 20 HG3 0.08 -0.03 -0.08 -0.04 1.67 1.60 3ke2B1 ARG 20 HD2 0.05 0.02 -0.05 -0.04 3.22 3.21 3ke2B1 ARG 20 HD3 0.05 -0.05 -0.11 -0.04 3.22 3.06 3ke2B1 LYS 21 H -0.06 0.41 -0.22 -0.55 8.42 8.00 3ke2B1 LYS 21 HA 0.08 -0.02 0.31 -0.75 4.32 3.94 3ke2B1 LYS 21 HB2 -0.35 0.11 0.12 -0.04 1.87 1.70 3ke2B1 LYS 21 HB3 -0.59 -0.05 -0.01 -0.04 1.79 1.10 3ke2B1 LYS 21 HG2 0.17 -0.04 0.01 -0.04 1.46 1.57 3ke2B1 LYS 21 HG3 0.01 0.26 0.15 -0.04 1.46 1.84 3ke2B1 LYS 21 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.57 3ke2B1 LYS 21 HD3 0.05 0.00 -0.18 -0.04 1.68 1.50 3ke2B1 LYS 21 HE2 0.08 -0.02 -0.07 -0.04 2.99 2.94 3ke2B1 LYS 21 HE3 0.09 -0.03 -0.04 -0.04 2.99 2.97 3ke2B1 LEU 22 H -0.26 0.47 -0.17 -0.55 8.37 7.86 3ke2B1 LEU 22 HA -0.07 0.01 0.33 -0.75 4.35 3.86 3ke2B1 LEU 22 HB2 -0.07 0.08 0.09 -0.04 1.64 1.70 3ke2B1 LEU 22 HB3 0.17 -0.02 -0.07 -0.04 1.64 1.68 3ke2B1 LEU 22 HG 0.03 -0.02 -0.03 -0.04 1.64 1.57 3ke2B1 LEU 22 HD13 -0.87 0.03 -0.04 -0.04 0.93 0.02 3ke2B1 LEU 22 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.68 3ke2B1 TYR 23 H 0.14 0.59 -0.29 -0.55 8.29 8.18 3ke2B1 TYR 23 HA 0.10 0.02 0.44 -0.75 4.56 4.37 3ke2B1 TYR 23 HB2 0.03 0.01 -0.01 -0.04 3.06 3.05 3ke2B1 TYR 23 HB3 0.03 0.09 0.08 -0.04 2.98 3.14 3ke2B1 TYR 23 HD2 0.01 -0.00 -0.08 -0.04 7.15 7.03 3ke2B1 TYR 23 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.75 3ke2B1 LEU 24 H 0.10 0.64 -0.04 -0.55 8.37 8.52 3ke2B1 LEU 24 HA -0.11 -0.02 0.37 -0.75 4.35 3.84 3ke2B1 LEU 24 HB2 0.27 0.12 0.10 -0.04 1.64 2.08 3ke2B1 LEU 24 HB3 0.09 -0.08 -0.07 -0.04 1.64 1.54 3ke2B1 LEU 24 HG 0.12 0.15 -0.00 -0.04 1.64 1.87 3ke2B1 LEU 24 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.83 3ke2B1 LEU 24 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 3ke2B1 ALA 25 H -0.05 0.64 -0.18 -0.55 8.40 8.27 3ke2B1 ALA 25 HA -0.04 -0.05 0.30 -0.75 4.34 3.80 3ke2B1 ALA 25 HB3 -0.64 0.01 0.03 -0.04 1.41 0.76 3ke2B1 HIS 26 H 0.24 0.34 -0.43 -0.55 8.41 8.02 3ke2B1 HIS 26 HA 0.37 -0.02 0.38 -0.75 4.63 4.61 3ke2B1 HIS 26 HB2 0.23 0.03 0.10 -0.04 3.26 3.58 3ke2B1 HIS 26 HB3 -0.02 0.15 0.16 -0.04 3.20 3.45 3ke2B1 HIS 26 HD2 -0.06 -0.01 -0.20 -0.04 6.97 6.66 3ke2B1 HIS 26 HE1 0.03 -0.02 0.05 -0.04 7.75 7.76 3ke2B1 LEU 27 H -0.10 0.43 -0.16 -0.55 8.37 7.99 3ke2B1 LEU 27 HA -0.08 -0.03 0.27 -0.75 4.35 3.75 3ke2B1 LEU 27 HB2 -0.25 0.15 0.13 -0.04 1.64 1.63 3ke2B1 LEU 27 HB3 -0.40 -0.12 0.06 -0.04 1.64 1.15 3ke2B1 LEU 27 HG -0.67 0.19 0.01 -0.04 1.64 1.13 3ke2B1 LEU 27 HD13 -0.29 -0.03 -0.06 -0.04 0.93 0.50 3ke2B1 LEU 27 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.68 3ke2B1 ASP 29 HA 0.12 -0.20 0.36 -0.75 4.63 4.16 3ke2B1 ASP 29 HB2 0.35 0.21 0.18 -0.04 2.71 3.41 3ke2B1 ASP 29 HB3 0.15 0.03 0.02 -0.04 2.70 2.85 3ke2B1 ASP 30 H -0.04 0.48 -0.50 -0.55 8.40 7.79 3ke2B1 ASP 30 HA 0.00 0.10 0.81 -0.75 4.63 4.78 3ke2B1 ASP 30 HB2 -0.03 -0.12 0.13 -0.04 2.71 2.66 3ke2B1 ASP 30 HB3 -0.12 -0.01 0.04 -0.04 2.70 2.57 3ke2B1 ALA 31 H 0.08 0.56 0.26 -0.55 8.40 8.76 3ke2B1 ALA 31 HA -0.05 0.04 0.69 -0.75 4.34 4.26 3ke2B1 ALA 31 HB3 -0.02 0.01 -0.05 -0.04 1.41 1.31 3ke2B1 ARG 32 H -0.17 0.09 0.11 -0.55 8.46 7.95 3ke2B1 ARG 32 HA -0.02 0.17 0.65 -0.75 4.34 4.39 3ke2B1 ARG 32 HB2 -0.27 -0.04 0.15 -0.04 1.90 1.70 3ke2B1 ARG 32 HB3 -0.42 -0.03 -0.00 -0.04 1.80 1.30 3ke2B1 ARG 32 HG2 -0.66 0.09 -0.05 -0.04 1.67 1.01 3ke2B1 ARG 32 HG3 -0.31 0.01 0.01 -0.04 1.67 1.35 3ke2B1 ARG 32 HD2 -0.41 -0.03 -0.01 -0.04 3.22 2.73 3ke2B1 ARG 32 HD3 -1.24 -0.04 -0.05 -0.04 3.22 1.84 3ke2B1 HIS 33 H 0.26 0.30 0.29 -0.55 8.41 8.71 3ke2B1 HIS 33 HA 0.08 0.13 0.96 -0.75 4.63 5.05 3ke2B1 HIS 33 HB2 0.14 0.11 0.01 -0.04 3.26 3.48 3ke2B1 HIS 33 HB3 0.14 -0.05 -0.05 -0.04 3.20 3.20 3ke2B1 HIS 33 HD2 0.03 0.42 -0.17 -0.04 6.97 7.20 3ke2B1 HIS 33 HE1 0.03 0.00 -0.11 -0.04 7.75 7.62 3ke2B1 ASN 34 H 0.23 0.04 0.23 -0.55 8.53 8.48 3ke2B1 ASN 34 HA 0.26 0.22 0.71 -0.75 4.76 5.20 3ke2B1 ASN 34 HB2 0.13 -0.08 0.17 -0.04 2.88 3.06 3ke2B1 ASN 34 HB3 0.13 0.39 -0.02 -0.04 2.79 3.26 3ke2B1 ASN 34 HD21 0.07 -0.08 -0.02 -0.04 7.03 6.96 3ke2B1 ASN 34 HD22 0.10 0.41 -0.13 -0.04 7.74 8.08 3ke2B1 LEU 35 H 0.19 0.26 0.12 -0.55 8.37 8.39 3ke2B1 LEU 35 HA 0.13 0.13 0.36 -0.75 4.35 4.22 3ke2B1 LEU 35 HB2 0.06 0.01 0.11 -0.04 1.64 1.78 3ke2B1 LEU 35 HB3 0.05 0.01 -0.01 -0.04 1.64 1.65 3ke2B1 LEU 35 HG 0.22 0.01 0.03 -0.04 1.64 1.86 3ke2B1 LEU 35 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.90 3ke2B1 LEU 35 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 3ke2B1 LEU 36 H 0.09 0.10 -0.18 -0.55 8.37 7.84 3ke2B1 LEU 36 HA 0.05 0.12 0.47 -0.75 4.35 4.23 3ke2B1 LEU 36 HB2 0.05 0.02 0.09 -0.04 1.64 1.77 3ke2B1 LEU 36 HB3 0.06 -0.02 0.08 -0.04 1.64 1.73 3ke2B1 LEU 36 HG 0.04 0.02 -0.10 -0.04 1.64 1.56 3ke2B1 LEU 36 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 3ke2B1 LEU 36 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 3ke2B1 SER 37 H 0.12 0.03 -0.12 -0.55 8.46 7.95 3ke2B1 SER 37 HA 0.11 0.09 0.37 -0.75 4.49 4.31 3ke2B1 SER 37 HB2 0.18 0.13 0.07 -0.04 3.95 4.29 3ke2B1 SER 37 HB3 0.08 0.02 0.13 -0.04 3.93 4.12 3ke2B1 LEU 38 H 0.17 0.54 -0.07 -0.55 8.37 8.46 3ke2B1 LEU 38 HA -0.04 0.10 0.39 -0.75 4.35 4.04 3ke2B1 LEU 38 HB2 0.05 0.01 0.02 -0.04 1.64 1.68 3ke2B1 LEU 38 HB3 -0.02 0.02 -0.03 -0.04 1.64 1.56 3ke2B1 LEU 38 HG 0.11 -0.01 -0.04 -0.04 1.64 1.67 3ke2B1 LEU 38 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.70 3ke2B1 LEU 38 HD23 -0.37 0.03 -0.03 -0.04 0.89 0.47 3ke2B1 GLY 39 H 0.07 0.31 -0.51 -0.55 8.43 7.75 3ke2B1 GLY 39 HA2 0.04 -0.01 0.36 -0.51 4.01 3.89 3ke2B1 GLY 39 HA3 0.04 0.06 0.28 -0.51 4.01 3.88 3ke2B1 LYS 40 H 0.07 0.45 -0.04 -0.55 8.42 8.35 3ke2B1 LYS 40 HA 0.04 0.04 0.44 -0.75 4.32 4.09 3ke2B1 LYS 40 HB2 0.07 0.09 0.13 -0.04 1.87 2.12 3ke2B1 LYS 40 HB3 0.05 -0.04 0.05 -0.04 1.79 1.81 3ke2B1 LYS 40 HG2 0.04 -0.02 0.02 -0.04 1.46 1.45 3ke2B1 LYS 40 HG3 0.05 0.11 0.04 -0.04 1.46 1.62 3ke2B1 LYS 40 HD2 0.05 -0.04 -0.05 -0.04 1.69 1.61 3ke2B1 LYS 40 HD3 0.04 0.02 0.00 -0.04 1.68 1.69 3ke2B1 LYS 40 HE2 0.02 0.00 -0.02 -0.04 2.99 2.96 3ke2B1 LYS 40 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 3ke2B1 LEU 41 H 0.08 0.37 -0.29 -0.55 8.37 7.98 3ke2B1 LEU 41 HA 0.07 0.03 0.63 -0.75 4.35 4.33 3ke2B1 LEU 41 HB2 0.15 -0.03 0.05 -0.04 1.64 1.77 3ke2B1 LEU 41 HB3 0.05 0.02 0.09 -0.04 1.64 1.75 3ke2B1 LEU 41 HG 0.07 0.05 -0.14 -0.04 1.64 1.58 3ke2B1 LEU 41 HD13 0.10 -0.01 0.04 -0.04 0.93 1.02 3ke2B1 LEU 41 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87 3ke2B1 THR 42 H 0.05 0.42 -0.06 -0.55 8.28 8.14 3ke2B1 THR 42 HA 0.09 0.30 0.83 -0.75 4.39 4.86 3ke2B1 THR 42 HB 0.10 -0.03 0.04 -0.04 4.32 4.39 3ke2B1 THR 42 HG23 0.08 -0.00 -0.04 -0.04 1.22 1.21 3ke2B1 GLY 43 H 0.04 0.41 -0.16 -0.55 8.43 8.17 3ke2B1 GLY 43 HA2 0.03 0.06 0.19 -0.51 4.01 3.77 3ke2B1 GLY 43 HA3 0.03 0.09 0.35 -0.51 4.01 3.96 3ke2B1 PRO 45 HA 0.01 -0.00 0.05 -0.51 4.44 3.99 3ke2B1 PRO 45 HB2 0.01 -0.16 0.03 -0.04 2.28 2.11 3ke2B1 PRO 45 HB3 0.01 0.10 0.14 -0.04 2.02 2.23 3ke2B1 PRO 45 HG2 0.01 -0.19 0.07 -0.04 2.03 1.87 3ke2B1 PRO 45 HG3 0.01 0.09 0.09 -0.04 2.03 2.17 3ke2B1 PRO 45 HD2 0.01 -0.06 -0.00 -0.04 3.68 3.59 3ke2B1 PRO 45 HD3 0.01 0.17 -0.38 -0.04 3.65 3.41 3ke2B1 ARG 46 H 0.01 0.19 0.07 -0.55 8.46 8.17 3ke2B1 ARG 46 HA 0.00 0.07 0.34 -0.75 4.34 4.00 3ke2B1 ARG 46 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 3ke2B1 ARG 46 HB3 -0.00 -0.02 0.09 -0.04 1.80 1.83 3ke2B1 ARG 46 HG2 -0.01 0.01 -0.14 -0.04 1.67 1.49 3ke2B1 ARG 46 HG3 0.00 -0.02 0.01 -0.04 1.67 1.62 3ke2B1 ARG 46 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 3ke2B1 ARG 46 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 3ke2B1 ARG 47 H -0.00 0.09 -0.20 -0.55 8.46 7.79 3ke2B1 ARG 47 HA -0.01 0.05 0.39 -0.75 4.34 4.01 3ke2B1 ARG 47 HB2 -0.00 0.02 0.07 -0.04 1.90 1.95 3ke2B1 ARG 47 HB3 -0.00 -0.04 0.06 -0.04 1.80 1.78 3ke2B1 ARG 47 HG2 -0.00 0.03 -0.03 -0.04 1.67 1.63 3ke2B1 ARG 47 HG3 -0.00 0.05 -0.27 -0.04 1.67 1.40 3ke2B1 ARG 47 HD2 -0.00 0.04 -0.06 -0.04 3.22 3.15 3ke2B1 ARG 47 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 3ke2B1 THR 48 H -0.00 0.19 -0.11 -0.55 8.28 7.81 3ke2B1 THR 48 HA -0.00 0.01 0.34 -0.75 4.39 3.99 3ke2B1 THR 48 HB 0.01 0.16 0.10 -0.04 4.32 4.55 3ke2B1 THR 48 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 3ke2B1 LEU 49 H -0.01 0.44 -0.21 -0.55 8.37 8.04 3ke2B1 LEU 49 HA -0.04 0.05 0.33 -0.75 4.35 3.93 3ke2B1 LEU 49 HB2 -0.02 0.06 0.10 -0.04 1.64 1.74 3ke2B1 LEU 49 HB3 -0.06 -0.06 -0.03 -0.04 1.64 1.45 3ke2B1 LEU 49 HG 0.00 0.12 -0.08 -0.04 1.64 1.64 3ke2B1 LEU 49 HD13 0.02 -0.03 -0.22 -0.04 0.93 0.66 3ke2B1 LEU 49 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 3ke2B1 GLN 50 H -0.05 0.63 -0.04 -0.55 8.47 8.47 3ke2B1 GLN 50 HA -0.12 0.00 0.47 -0.75 4.36 3.95 3ke2B1 GLN 50 HB2 -0.04 0.12 0.16 -0.04 2.15 2.34 3ke2B1 GLN 50 HB3 -0.06 -0.03 -0.02 -0.04 2.02 1.88 3ke2B1 GLN 50 HG2 -0.06 -0.03 0.02 -0.04 2.40 2.29 3ke2B1 GLN 50 HG3 -0.04 0.04 0.04 -0.04 2.39 2.38 3ke2B1 GLN 50 HE21 -0.04 -0.00 -0.03 -0.04 6.97 6.86 3ke2B1 GLN 50 HE22 -0.05 -0.01 -0.02 -0.04 7.69 7.57 3ke2B1 ASP 51 H -0.04 0.56 -0.05 -0.55 8.40 8.32 3ke2B1 ASP 51 HA -0.04 0.00 0.41 -0.75 4.63 4.25 3ke2B1 ASP 51 HB2 -0.01 0.11 0.11 -0.04 2.71 2.88 3ke2B1 ASP 51 HB3 -0.00 -0.02 -0.02 -0.04 2.70 2.62 3ke2B1 ALA 52 H -0.04 0.62 -0.16 -0.55 8.40 8.28 3ke2B1 ALA 52 HA 0.06 0.02 0.36 -0.75 4.34 4.03 3ke2B1 ALA 52 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 3ke2B1 ILE 53 H -0.25 0.64 -0.07 -0.55 8.25 8.01 3ke2B1 ILE 53 HA -1.37 0.01 0.30 -0.75 4.18 2.38 3ke2B1 ILE 53 HB -0.36 0.06 0.17 -0.04 1.89 1.72 3ke2B1 ILE 53 HG12 -0.91 -0.02 -0.03 -0.04 1.49 0.49 3ke2B1 ILE 53 HG13 -0.48 0.15 0.07 -0.04 1.21 0.91 3ke2B1 ILE 53 HG23 -0.52 -0.02 -0.14 -0.04 0.93 0.20 3ke2B1 ILE 53 HD13 -0.82 -0.04 -0.11 -0.04 0.88 -0.12 3ke2B1 ALA 54 H -0.16 0.75 -0.09 -0.55 8.40 8.36 3ke2B1 ALA 54 HA -0.10 -0.04 0.42 -0.75 4.34 3.87 3ke2B1 ALA 54 HB3 -0.05 -0.01 0.11 -0.04 1.41 1.41 3ke2B1 SER 55 H -0.01 0.51 -0.52 -0.55 8.46 7.90 3ke2B1 SER 55 HA 0.04 0.06 0.84 -0.75 4.49 4.68 3ke2B1 SER 55 HB2 0.07 -0.11 0.13 -0.04 3.95 4.00 3ke2B1 SER 55 HB3 0.04 -0.05 0.04 -0.04 3.93 3.92 3ke2B1 PHE 56 H 0.16 0.53 -0.12 -0.55 8.34 8.36 3ke2B1 PHE 56 HA -0.07 0.02 0.42 -0.75 4.62 4.24 3ke2B1 PHE 56 HB2 -0.10 0.11 0.17 -0.04 3.15 3.29 3ke2B1 PHE 56 HB3 -0.12 0.13 -0.01 -0.04 3.06 3.02 3ke2B1 PHE 56 HD2 -0.15 0.04 -0.07 -0.04 7.28 7.06 3ke2B1 PHE 56 HE2 -0.17 -0.03 -0.15 -0.04 7.38 6.98 3ke2B1 PHE 56 HZ -0.15 -0.05 -0.12 -0.04 7.32 6.95 3ke2B1 ALA 57 H 0.09 0.20 -0.20 -0.55 8.40 7.95 3ke2B1 ALA 57 HA 0.04 0.08 0.37 -0.75 4.34 4.08 3ke2B1 ALA 57 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 3ke2B1 ASP 58 H 0.06 0.28 -0.35 -0.55 8.40 7.83 3ke2B1 ASP 58 HA 0.03 0.02 0.37 -0.75 4.63 4.30 3ke2B1 ASP 58 HB2 0.06 0.26 0.11 -0.04 2.71 3.09 3ke2B1 ASP 58 HB3 0.04 -0.05 0.10 -0.04 2.70 2.76 3ke2B1 ILE 59 H 0.04 0.43 -0.51 -0.55 8.25 7.66 3ke2B1 ILE 59 HA 0.07 0.16 0.85 -0.75 4.18 4.51 3ke2B1 ILE 59 HB 0.16 -0.05 0.15 -0.04 1.89 2.12 3ke2B1 ILE 59 HG12 -0.06 0.10 0.07 -0.04 1.49 1.56 3ke2B1 ILE 59 HG13 -0.09 -0.01 -0.07 -0.04 1.21 1.00 3ke2B1 ILE 59 HG23 0.18 -0.01 -0.15 -0.04 0.93 0.91 3ke2B1 ILE 59 HD13 -0.30 -0.02 -0.02 -0.04 0.88 0.50 3ke2B1 GLY 60 H 0.03 0.50 -0.15 -0.55 8.43 8.26 3ke2B1 GLY 60 HA2 0.03 -0.01 0.29 -0.51 4.01 3.81 3ke2B1 GLY 60 HA3 0.04 0.02 0.43 -0.51 4.01 3.98 3ke2B1 ILE 61 H -0.02 0.46 -0.18 -0.55 8.25 7.96 3ke2B1 ILE 61 HA -0.07 0.23 0.85 -0.75 4.18 4.43 3ke2B1 ILE 61 HB -0.22 -0.06 0.05 -0.04 1.89 1.62 3ke2B1 ILE 61 HG12 -0.13 0.05 0.00 -0.04 1.49 1.37 3ke2B1 ILE 61 HG13 -0.12 0.07 -0.18 -0.04 1.21 0.94 3ke2B1 ILE 61 HG23 -0.41 -0.01 -0.17 -0.04 0.93 0.29 3ke2B1 ILE 61 HD13 -0.51 -0.02 -0.08 -0.04 0.88 0.22 3ke2B1 GLU 62 H -0.04 0.52 0.22 -0.55 8.60 8.75 3ke2B1 GLU 62 HA 0.02 0.10 0.75 -0.75 4.29 4.40 3ke2B1 GLU 62 HB2 -0.00 -0.12 0.16 -0.04 2.09 2.09 3ke2B1 GLU 62 HB3 0.01 0.02 0.01 -0.04 1.99 1.98 3ke2B1 GLU 62 HG2 0.01 0.02 -0.10 -0.04 2.34 2.24 3ke2B1 GLU 62 HG3 0.01 0.10 -0.17 -0.04 2.34 2.24 3ke2B1 VAL 63 H 0.01 0.23 0.20 -0.55 8.24 8.14 3ke2B1 VAL 63 HA 0.00 0.19 1.07 -0.75 4.13 4.64 3ke2B1 VAL 63 HB -0.06 -0.02 0.04 -0.04 2.12 2.04 3ke2B1 VAL 63 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.85 3ke2B1 VAL 63 HG23 -0.02 0.03 -0.17 -0.04 0.95 0.76 3ke2B1 GLU 64 H 0.04 0.72 0.43 -0.55 8.60 9.25 3ke2B1 GLU 64 HA 0.04 0.19 0.94 -0.75 4.29 4.71 3ke2B1 GLU 64 HB2 -0.03 -0.03 0.04 -0.04 2.09 2.02 3ke2B1 GLU 64 HB3 -0.05 0.00 -0.01 -0.04 1.99 1.90 3ke2B1 GLU 64 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.29 3ke2B1 GLU 64 HG3 0.00 -0.05 -0.19 -0.04 2.34 2.05 3ke2B1 PHE 65 H 0.08 0.23 0.15 -0.55 8.34 8.24 3ke2B1 PHE 65 HA -0.25 0.24 0.99 -0.75 4.62 4.85 3ke2B1 PHE 65 HB2 -0.07 0.01 -0.07 -0.04 3.15 2.98 3ke2B1 PHE 65 HB3 -0.10 -0.01 0.12 -0.04 3.06 3.03 3ke2B1 PHE 65 HD2 -0.62 -0.00 -0.16 -0.04 7.28 6.46 3ke2B1 PHE 65 HE2 -0.30 -0.02 -0.20 -0.04 7.38 6.82 3ke2B1 PHE 65 HZ -0.15 0.40 -0.01 -0.04 7.32 7.52 3ke2B1 VAL 66 H -0.92 0.82 0.28 -0.55 8.24 7.88 3ke2B1 VAL 66 HA -0.44 0.15 0.91 -0.75 4.13 4.00 3ke2B1 VAL 66 HB -1.37 0.04 0.05 -0.04 2.12 0.80 3ke2B1 VAL 66 HG13 -0.30 -0.01 -0.16 -0.04 0.97 0.47 3ke2B1 VAL 66 HG23 -0.31 -0.00 -0.21 -0.04 0.95 0.38 3ke2B1 GLN 67 H -0.30 0.23 0.19 -0.55 8.47 8.05 3ke2B1 GLN 67 HA -0.25 0.06 0.87 -0.75 4.36 4.28 3ke2B1 GLN 67 HB2 -0.15 0.05 0.05 -0.04 2.15 2.06 3ke2B1 GLN 67 HB3 -0.11 0.06 0.02 -0.04 2.02 1.95 3ke2B1 GLN 67 HG2 -0.10 -0.03 -0.13 -0.04 2.40 2.10 3ke2B1 GLN 67 HG3 -0.22 0.01 -0.25 -0.04 2.39 1.88 3ke2B1 GLN 67 HE21 0.01 0.10 -0.09 -0.04 6.97 6.95 3ke2B1 GLN 67 HE22 -0.00 0.06 -0.17 -0.04 7.69 7.54 3ke2B1 ASP 68 H -0.06 0.00 0.15 -0.55 8.40 7.95 3ke2B1 ASP 68 HA -0.02 0.19 0.58 -0.75 4.63 4.61 3ke2B1 ASP 68 HB2 -0.01 0.04 0.14 -0.04 2.71 2.84 3ke2B1 ASP 68 HB3 -0.00 0.09 0.12 -0.04 2.70 2.86 3ke2B1 GLY 69 H -0.03 0.17 0.17 -0.55 8.43 8.19 3ke2B1 GLY 69 HA2 -0.05 0.13 0.36 -0.51 4.01 3.94 3ke2B1 GLY 69 HA3 -0.04 0.06 0.34 -0.51 4.01 3.86 3ke2B1 GLU 70 H -0.06 -0.00 -0.24 -0.55 8.60 7.74 3ke2B1 GLU 70 HA -0.14 0.19 0.56 -0.75 4.29 4.14 3ke2B1 GLU 70 HB2 -0.14 0.07 0.06 -0.04 2.09 2.04 3ke2B1 GLU 70 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 3ke2B1 GLU 70 HG2 -0.00 -0.07 0.01 -0.04 2.34 2.23 3ke2B1 GLU 70 HG3 -0.01 -0.14 -0.10 -0.04 2.34 2.05 3ke2B1 ARG 71 H -0.14 0.49 -0.42 -0.55 8.46 7.84 3ke2B1 ARG 71 HA -0.11 -0.04 0.30 -0.75 4.34 3.73 3ke2B1 ARG 71 HB2 -0.19 0.14 -0.18 -0.04 1.90 1.63 3ke2B1 ARG 71 HB3 -0.09 -0.02 0.16 -0.04 1.80 1.81 3ke2B1 ARG 71 HG2 -0.08 -0.06 -0.02 -0.04 1.67 1.47 3ke2B1 ARG 71 HG3 -0.10 0.13 -0.17 -0.04 1.67 1.49 3ke2B1 ARG 71 HD2 -0.06 -0.02 -0.03 -0.04 3.22 3.08 3ke2B1 ARG 71 HD3 -0.08 0.03 -0.08 -0.04 3.22 3.05 3ke2B1 HIS 72 H -0.08 -0.14 -0.14 -0.55 8.41 7.50 3ke2B1 HIS 72 HA 0.00 0.31 0.93 -0.75 4.63 5.11 3ke2B1 HIS 72 HB2 -0.00 -0.11 -0.05 -0.04 3.26 3.06 3ke2B1 HIS 72 HB3 -0.00 0.00 0.08 -0.04 3.20 3.24 3ke2B1 HIS 72 HD2 0.00 0.05 0.02 -0.04 6.97 6.99 3ke2B1 HIS 72 HE1 -0.00 -0.06 -0.00 -0.04 7.75 7.64 3ke2B1 ASN 73 H 0.02 -0.14 0.09 -0.55 8.53 7.94 3ke2B1 ASN 73 HA 0.04 0.26 0.72 -0.75 4.76 5.02 3ke2B1 ASN 73 HB2 0.02 0.02 0.18 -0.04 2.88 3.06 3ke2B1 ASN 73 HB3 0.02 0.02 0.09 -0.04 2.79 2.88 3ke2B1 ASN 73 HD21 0.02 0.08 0.01 -0.04 7.03 7.11 3ke2B1 ASN 73 HD22 0.02 0.12 0.02 -0.04 7.74 7.86 3ke2B1 ALA 74 H 0.03 0.13 0.15 -0.55 8.40 8.16 3ke2B1 ALA 74 HA 0.08 0.19 0.59 -0.75 4.34 4.45 3ke2B1 ALA 74 HB3 0.06 -0.00 0.11 -0.04 1.41 1.53 3ke2B1 GLY 75 H -0.01 -0.14 -0.22 -0.55 8.43 7.51 3ke2B1 GLY 75 HA2 -0.24 0.08 0.42 -0.51 4.01 3.75 3ke2B1 GLY 75 HA3 -0.57 0.09 0.25 -0.51 4.01 3.27 3ke2B1 TYR 76 H -0.75 0.61 0.32 -0.55 8.29 7.92 3ke2B1 TYR 76 HA -0.11 0.18 0.58 -0.75 4.56 4.45 3ke2B1 TYR 76 HB2 -0.03 0.00 0.12 -0.04 3.06 3.12 3ke2B1 TYR 76 HB3 -0.09 -0.03 -0.24 -0.04 2.98 2.58 3ke2B1 TYR 76 HD2 -0.09 0.12 -0.19 -0.04 7.15 6.95 3ke2B1 TYR 76 HE2 -0.07 -0.01 -0.15 -0.04 6.85 6.57 3ke2B1 TYR 77 H 0.26 0.61 0.38 -0.55 8.29 8.99 3ke2B1 TYR 77 HA 0.03 0.23 0.99 -0.75 4.56 5.06 3ke2B1 TYR 77 HB2 0.09 0.04 0.09 -0.04 3.06 3.25 3ke2B1 TYR 77 HB3 0.03 0.02 0.04 -0.04 2.98 3.03 3ke2B1 TYR 77 HD2 0.10 0.12 -0.09 -0.04 7.15 7.24 3ke2B1 TYR 77 HE2 -0.04 -0.11 -0.12 -0.04 6.85 6.54 3ke2B1 ARG 78 H 0.10 0.51 0.35 -0.55 8.46 8.87 3ke2B1 ARG 78 HA 0.14 0.00 0.77 -0.75 4.34 4.50 3ke2B1 ARG 78 HB2 0.05 0.00 -0.16 -0.04 1.90 1.76 3ke2B1 ARG 78 HB3 -0.04 -0.11 -0.02 -0.04 1.80 1.59 3ke2B1 ARG 78 HG2 0.04 0.00 -0.47 -0.04 1.67 1.20 3ke2B1 ARG 78 HG3 0.10 0.00 -0.02 -0.04 1.67 1.72 3ke2B1 ARG 78 HD2 0.09 0.00 -0.08 -0.04 3.22 3.19 3ke2B1 ARG 78 HD3 -0.00 -0.08 -0.12 -0.04 3.22 2.98 3ke2B1 ILE 79 H 0.04 0.31 0.11 -0.55 8.25 8.15 3ke2B1 ILE 79 HA -0.09 0.14 0.79 -0.75 4.18 4.27 3ke2B1 ILE 79 HB -0.12 0.01 0.15 -0.04 1.89 1.90 3ke2B1 ILE 79 HG12 -0.07 -0.00 0.04 -0.04 1.49 1.42 3ke2B1 ILE 79 HG13 -0.45 0.16 0.04 -0.04 1.21 0.92 3ke2B1 ILE 79 HG23 -0.78 -0.02 -0.25 -0.04 0.93 -0.17 3ke2B1 ILE 79 HD13 -0.16 -0.01 -0.12 -0.04 0.88 0.55 3ke2B1 ARG 80 H -0.03 0.46 0.29 -0.55 8.46 8.63 3ke2B1 ARG 80 HA 0.02 0.03 0.44 -0.75 4.34 4.07 3ke2B1 ARG 80 HB2 0.00 -0.05 -0.05 -0.04 1.90 1.77 3ke2B1 ARG 80 HB3 0.00 0.01 0.01 -0.04 1.80 1.78 3ke2B1 ARG 80 HG2 0.02 0.01 -0.16 -0.04 1.67 1.49 3ke2B1 ARG 80 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 3ke2B1 ARG 80 HD2 0.00 -0.02 -0.08 -0.04 3.22 3.09 3ke2B1 ARG 80 HD3 0.01 -0.00 -0.08 -0.04 3.22 3.10 3ke2B1 THR 81 H -0.04 0.38 0.15 -0.55 8.28 8.22 3ke2B1 THR 81 HA 0.12 0.15 0.45 -0.75 4.39 4.35 3ke2B1 THR 81 HB 0.06 0.14 0.01 -0.04 4.32 4.48 3ke2B1 THR 81 HG23 0.03 0.01 -0.03 -0.04 1.22 1.19 3ke2B1 TRP 82 H 0.39 0.17 0.16 -0.55 7.97 8.14 3ke2B1 TRP 82 HA 0.00 0.11 0.70 -0.75 4.62 4.68 3ke2B1 TRP 82 HB2 0.02 -0.02 0.12 -0.04 3.23 3.31 3ke2B1 TRP 82 HB3 0.01 0.18 0.06 -0.04 3.23 3.44 3ke2B1 TRP 82 HD1 0.03 -0.03 -0.01 -0.04 7.22 7.17 3ke2B1 TRP 82 HE1 0.03 0.06 -0.02 -0.04 10.20 10.23 3ke2B1 TRP 82 HE3 -0.03 -0.04 -0.15 -0.04 7.59 7.33 3ke2B1 TRP 82 HZ2 0.03 0.14 -0.12 -0.04 7.44 7.45 3ke2B1 TRP 82 HZ3 -0.04 -0.01 -0.10 -0.04 7.13 6.93 3ke2B1 TRP 82 HH2 0.07 0.08 -0.21 -0.04 7.19 7.09 3ke2B1 GLY 83 H 0.17 -0.10 -0.06 -0.55 8.43 7.90 3ke2B1 GLY 83 HA2 0.09 -0.06 0.34 -0.51 4.01 3.87 3ke2B1 GLY 83 HA3 0.08 0.27 0.43 -0.51 4.01 4.28 3ke2B1 PRO 84 HA 0.05 0.04 0.39 -0.51 4.44 4.40 3ke2B1 PRO 84 HB2 0.04 -0.02 0.07 -0.04 2.28 2.33 3ke2B1 PRO 84 HB3 0.03 -0.05 0.10 -0.04 2.02 2.06 3ke2B1 PRO 84 HG2 0.06 0.20 -0.00 -0.04 2.03 2.26 3ke2B1 PRO 84 HG3 0.04 -0.05 0.00 -0.04 2.03 1.99 3ke2B1 PRO 84 HD2 0.08 0.36 0.25 -0.04 3.68 4.33 3ke2B1 PRO 84 HD3 0.06 -0.00 0.26 -0.04 3.65 3.92 3ke2B1 ILE 85 H 0.17 0.61 -0.38 -0.55 8.25 8.10 3ke2B1 ILE 85 HA 0.08 0.05 0.77 -0.75 4.18 4.33 3ke2B1 ILE 85 HB 0.45 0.07 0.04 -0.04 1.89 2.41 3ke2B1 ILE 85 HG12 0.10 0.19 0.00 -0.04 1.49 1.74 3ke2B1 ILE 85 HG13 0.04 -0.05 -0.03 -0.04 1.21 1.12 3ke2B1 ILE 85 HG23 0.22 -0.03 -0.19 -0.04 0.93 0.90 3ke2B1 ILE 85 HD13 0.14 -0.01 -0.08 -0.04 0.88 0.89 3ke2B1 SER 86 H -0.00 0.16 0.12 -0.55 8.46 8.19 3ke2B1 SER 86 HA -0.09 0.13 0.68 -0.75 4.49 4.47 3ke2B1 SER 86 HB2 0.00 0.11 0.08 -0.04 3.95 4.10 3ke2B1 SER 86 HB3 0.05 0.00 0.21 -0.04 3.93 4.16 3ke2B1 SER 87 H -0.57 0.23 0.16 -0.55 8.46 7.73 3ke2B1 SER 87 HA -1.18 0.15 0.39 -0.75 4.49 3.10 3ke2B1 SER 87 HB2 -1.12 0.09 0.05 -0.04 3.95 2.93 3ke2B1 SER 87 HB3 -3.10 0.02 0.07 -0.04 3.93 0.88 3ke2B1 ALA 88 H -0.18 -0.03 -0.22 -0.55 8.40 7.42 3ke2B1 ALA 88 HA -0.06 0.13 0.45 -0.75 4.34 4.09 3ke2B1 ALA 88 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.37 3ke2B1 TRP 89 H 0.18 0.02 -0.26 -0.55 7.97 7.35 3ke2B1 TRP 89 HA 0.06 -0.01 0.14 -0.75 4.62 4.06 3ke2B1 TRP 89 HB2 -0.01 -0.07 0.10 -0.04 3.23 3.21 3ke2B1 TRP 89 HB3 -0.03 0.24 0.11 -0.04 3.23 3.51 3ke2B1 TRP 89 HD1 0.03 -0.02 0.03 -0.04 7.22 7.22 3ke2B1 TRP 89 HE1 -0.20 -0.01 0.01 -0.04 10.20 9.96 3ke2B1 TRP 89 HE3 0.00 0.12 -0.04 -0.04 7.59 7.63 3ke2B1 TRP 89 HZ2 -0.40 -0.01 -0.00 -0.04 7.44 6.99 3ke2B1 TRP 89 HZ3 0.00 0.03 -0.07 -0.04 7.13 7.05 3ke2B1 TRP 89 HH2 -0.08 -0.00 -0.02 -0.04 7.19 7.04 3ke2B1 ASP 91 HA -0.00 -0.08 0.34 -0.75 4.63 4.13 3ke2B1 ASP 91 HB2 -0.03 0.13 0.07 -0.04 2.71 2.85 3ke2B1 ASP 91 HB3 0.01 -0.10 0.00 -0.04 2.70 2.57 3ke2B1 THR 92 H -0.16 0.52 -0.87 -0.55 8.28 7.22 3ke2B1 THR 92 HA -0.21 0.04 0.58 -0.75 4.39 4.04 3ke2B1 THR 92 HB -0.41 0.12 0.14 -0.04 4.32 4.13 3ke2B1 THR 92 HG23 -0.47 -0.04 -0.00 -0.04 1.22 0.66 3ke2B1 HIS 93 H -0.35 0.47 0.10 -0.55 8.41 8.08 3ke2B1 HIS 93 HA -0.30 0.15 0.86 -0.75 4.63 4.58 3ke2B1 HIS 93 HB2 -1.14 0.10 0.03 -0.04 3.26 2.21 3ke2B1 HIS 93 HB3 -0.49 -0.12 0.16 -0.04 3.20 2.71 3ke2B1 HIS 93 HD2 -0.24 -0.05 0.01 -0.04 6.97 6.64 3ke2B1 HIS 93 HE1 -0.39 -0.02 -0.01 -0.04 7.75 7.28 3ke2B1 VAL 94 H -0.18 0.35 -0.36 -0.55 8.24 7.51 3ke2B1 VAL 94 HA -0.07 0.08 0.25 -0.75 4.13 3.64 3ke2B1 VAL 94 HB -0.06 -0.04 0.06 -0.04 2.12 2.04 3ke2B1 VAL 94 HG13 0.10 0.00 -0.15 -0.04 0.97 0.88 3ke2B1 VAL 94 HG23 -0.30 0.06 0.01 -0.04 0.95 0.68 3ke2B1 ASP 95 H -0.08 0.17 -0.17 -0.55 8.40 7.77 3ke2B1 ASP 95 HA -0.04 0.08 0.33 -0.75 4.63 4.24 3ke2B1 ASP 95 HB2 -0.07 -0.00 0.06 -0.04 2.71 2.66 3ke2B1 ASP 95 HB3 -0.04 0.02 -0.02 -0.04 2.70 2.61 3ke2B1 GLU 96 H -0.07 0.13 -0.20 -0.55 8.60 7.92 3ke2B1 GLU 96 HA -0.03 0.04 0.44 -0.75 4.29 3.98 3ke2B1 GLU 96 HB2 0.01 0.10 0.12 -0.04 2.09 2.28 3ke2B1 GLU 96 HB3 0.03 -0.00 -0.01 -0.04 1.99 1.97 3ke2B1 GLU 96 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.33 3ke2B1 GLU 96 HG3 -0.04 -0.02 0.06 -0.04 2.34 2.30 3ke2B1 VAL 97 H -0.05 0.50 -0.13 -0.55 8.24 8.01 3ke2B1 VAL 97 HA -0.04 -0.02 0.33 -0.75 4.13 3.64 3ke2B1 VAL 97 HB -0.06 0.13 0.03 -0.04 2.12 2.17 3ke2B1 VAL 97 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.73 3ke2B1 VAL 97 HG23 0.10 0.05 -0.02 -0.04 0.95 1.04 3ke2B1 LYS 98 H -0.17 0.58 -0.14 -0.55 8.42 8.14 3ke2B1 LYS 98 HA -0.46 0.00 0.39 -0.75 4.32 3.49 3ke2B1 LYS 98 HB2 -0.10 0.14 0.19 -0.04 1.87 2.06 3ke2B1 LYS 98 HB3 -0.09 -0.01 -0.01 -0.04 1.79 1.64 3ke2B1 LYS 98 HG2 -0.14 -0.00 -0.00 -0.04 1.46 1.28 3ke2B1 LYS 98 HG3 -0.01 -0.07 -0.07 -0.04 1.46 1.27 3ke2B1 LYS 98 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.58 3ke2B1 LYS 98 HD3 -0.08 -0.01 0.01 -0.04 1.68 1.57 3ke2B1 LYS 98 HE2 0.08 0.08 -0.04 -0.04 2.99 3.06 3ke2B1 LYS 98 HE3 0.20 -0.01 -0.04 -0.04 2.99 3.10 3ke2B1 SER 99 H -0.08 0.35 -0.12 -0.55 8.46 8.06 3ke2B1 SER 99 HA -0.05 0.06 0.52 -0.75 4.49 4.27 3ke2B1 SER 99 HB2 -0.03 -0.02 0.04 -0.04 3.95 3.90 3ke2B1 SER 99 HB3 -0.03 -0.01 0.11 -0.04 3.93 3.96 3ke2B1 LEU 100 H -0.05 0.47 0.06 -0.55 8.37 8.31 3ke2B1 LEU 100 HA -0.02 -0.03 0.31 -0.75 4.35 3.86 3ke2B1 LEU 101 H -0.10 0.44 -0.58 -0.55 8.37 7.58 3ke2B1 LEU 101 HA -0.04 0.05 0.75 -0.75 4.35 4.36 3ke2B1 LEU 101 HB2 -0.17 0.18 0.02 -0.04 1.64 1.62 3ke2B1 LEU 101 HB3 -0.06 -0.07 -0.03 -0.04 1.64 1.44 3ke2B1 LEU 101 HG -0.06 -0.04 -0.14 -0.04 1.64 1.35 3ke2B1 LEU 101 HD13 -0.07 -0.01 -0.26 -0.04 0.93 0.55 3ke2B1 LEU 101 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 3ke2B1 GLY 102 H -0.06 0.56 0.07 -0.55 8.43 8.45 3ke2B1 GLY 102 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.81 3ke2B1 GLY 102 HA3 -0.02 -0.03 0.44 -0.51 4.01 3.88 3ke2B1 VAL 103 H -0.08 0.34 0.08 -0.55 8.24 8.03 3ke2B1 VAL 103 HA 0.01 0.09 0.46 -0.75 4.13 3.93 3ke2B1 VAL 103 HB 0.07 0.08 0.08 -0.04 2.12 2.31 3ke2B1 VAL 103 HG13 -0.12 -0.01 -0.01 -0.04 0.97 0.79 3ke2B1 VAL 103 HG23 -0.08 0.05 0.07 -0.04 0.95 0.94 3ke2B1 ASP 104 H 0.03 0.34 0.15 -0.55 8.40 8.38 3ke2B1 ASP 104 HA 0.02 0.10 0.60 -0.75 4.63 4.59 3ke2B1 ASP 104 HB2 0.02 0.10 0.08 -0.04 2.71 2.87 3ke2B1 ASP 104 HB3 0.03 -0.05 -0.06 -0.04 2.70 2.58 3ke2B1 ASP 105 H 0.03 0.13 0.08 -0.55 8.40 8.09 3ke2B1 ASP 105 HA 0.04 0.20 0.37 -0.75 4.63 4.49 3ke2B1 ASP 105 HB2 0.04 0.25 -0.35 -0.04 2.71 2.61 3ke2B1 ASP 105 HB3 0.03 -0.10 -0.11 -0.04 2.70 2.48 3ke2B1 ALA 106 H 0.04 0.37 0.13 -0.55 8.40 8.40 3ke2B1 ALA 106 HA 0.03 0.03 0.16 -0.75 4.34 3.80 3ke2B1 ALA 106 HB3 0.03 0.00 0.08 -0.04 1.41 1.49