============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 24 1.000 23.970 32.765 -4.994 -99.200 -91.000 PHE 28 1.000 28.092 39.941 2.244 -99.200 -91.000 TYR 39 0.840 16.348 50.414 14.597 -99.200 -91.000 TYR 41 0.840 19.662 48.858 8.379 -99.200 -91.000 PHE 43 1.000 23.057 42.013 0.472 -99.200 -91.000 HIS 52 0.900 12.969 34.753 15.016 -99.200 -91.000 PHE 74 1.000 15.728 34.648 -0.927 -99.200 -91.000 PHE 80 1.000 18.745 46.621 -13.282 -99.200 -91.000 TRP 85 1.040 28.120 50.943 -11.450 -99.200 -91.000 TRP6 85 1.020 25.910 50.260 -11.953 -99.200 -91.000 TYR 90 0.840 17.744 40.802 -2.280 -99.200 -91.000 TYR 96 0.840 8.928 52.941 4.164 -99.200 -91.000 HIS 99 0.900 7.468 58.248 8.489 -99.200 -91.000 HIS 116 0.900 44.007 45.133 -4.442 -99.200 -91.000 PHE 122 1.000 25.352 45.228 4.304 -99.200 -91.000 PHE 129 1.000 17.123 54.581 -3.018 -99.200 -91.000 TYR 130 0.840 14.777 51.052 4.539 -99.200 -91.000 PHE 132 1.000 20.748 48.561 3.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k43A1 GLU 3 HA 0.01 0.00 0.11 -0.75 4.29 3.66 3k43A1 GLU 3 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 3k43A1 GLU 3 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 3k43A1 GLU 3 HG2 0.02 0.02 0.11 -0.04 2.34 2.45 3k43A1 GLU 3 HG3 0.02 0.01 0.04 -0.04 2.34 2.36 3k43A1 LYS 4 H 0.03 0.13 0.08 -0.55 8.42 8.12 3k43A1 LYS 4 HA 0.05 -0.01 0.48 -0.75 4.32 4.09 3k43A1 LYS 4 HB2 0.15 -0.05 0.07 -0.04 1.87 2.00 3k43A1 LYS 4 HB3 0.11 0.05 0.02 -0.04 1.79 1.93 3k43A1 LYS 4 HG2 0.02 0.00 0.00 -0.04 1.46 1.45 3k43A1 LYS 4 HG3 0.03 0.03 0.07 -0.04 1.46 1.55 3k43A1 LYS 4 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.61 3k43A1 LYS 4 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.58 3k43A1 LYS 4 HE2 -0.03 0.07 -0.02 -0.04 2.99 2.97 3k43A1 LYS 4 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 3k43A1 THR 5 H 0.07 0.07 0.14 -0.55 8.28 8.01 3k43A1 THR 5 HA -0.17 0.51 0.89 -0.75 4.39 4.86 3k43A1 THR 5 HB -0.02 0.07 -0.01 -0.04 4.32 4.32 3k43A1 THR 5 HG23 0.05 0.05 0.02 -0.04 1.22 1.29 3k43A1 CYS 6 H -0.09 0.08 0.18 -0.55 8.50 8.12 3k43A1 CYS 6 HA 0.27 0.35 0.59 -0.75 4.58 5.04 3k43A1 CYS 6 HB2 0.05 -0.03 0.09 -0.04 2.97 3.04 3k43A1 CYS 6 HB3 0.12 -0.02 -0.07 -0.04 2.97 2.95 3k43A1 ASP 7 H 0.07 0.50 0.33 -0.55 8.40 8.75 3k43A1 ASP 7 HA 0.03 0.11 0.85 -0.75 4.63 4.87 3k43A1 ASP 7 HB2 -0.03 -0.00 0.25 -0.04 2.71 2.88 3k43A1 ASP 7 HB3 -0.01 0.02 0.05 -0.04 2.70 2.72 3k43A1 LEU 8 H 0.03 0.15 0.05 -0.55 8.37 8.05 3k43A1 LEU 8 HA 0.03 0.20 0.52 -0.75 4.35 4.35 3k43A1 LEU 8 HB2 0.02 0.04 0.10 -0.04 1.64 1.75 3k43A1 LEU 8 HB3 0.01 0.01 -0.05 -0.04 1.64 1.57 3k43A1 LEU 8 HG 0.03 0.00 -0.09 -0.04 1.64 1.54 3k43A1 LEU 8 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.68 3k43A1 LEU 8 HD23 0.01 -0.00 -0.21 -0.04 0.89 0.64 3k43A1 VAL 9 H 0.03 0.75 0.32 -0.55 8.24 8.79 3k43A1 VAL 9 HA 0.03 0.03 0.45 -0.75 4.13 3.88 3k43A1 VAL 9 HB 0.05 -0.03 0.17 -0.04 2.12 2.28 3k43A1 VAL 9 HG13 0.04 -0.02 -0.04 -0.04 0.97 0.92 3k43A1 VAL 9 HG23 0.06 0.04 -0.12 -0.04 0.95 0.89 3k43A1 GLY 10 H 0.02 0.30 0.31 -0.55 8.43 8.51 3k43A1 GLY 10 HA2 0.02 0.01 0.22 -0.51 4.01 3.75 3k43A1 GLY 10 HA3 0.03 0.18 0.75 -0.51 4.01 4.46 3k43A1 GLU 15 HA 0.01 0.28 2.15 -0.75 4.29 5.98 3k43A1 GLU 15 HB2 0.01 -0.03 -0.34 -0.04 2.09 1.70 3k43A1 GLU 15 HB3 0.01 -0.08 0.09 -0.04 1.99 1.97 3k43A1 GLU 15 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 3k43A1 GLU 15 HG3 0.01 -0.04 -0.08 -0.04 2.34 2.20 3k43A1 SER 16 H 0.02 0.18 -0.06 -0.55 8.46 8.05 3k43A1 SER 16 HA 0.02 0.00 0.43 -0.75 4.49 4.19 3k43A1 SER 16 HB2 0.02 0.13 0.14 -0.04 3.95 4.21 3k43A1 SER 16 HB3 -0.00 0.03 0.15 -0.04 3.93 4.07 3k43A1 GLU 17 H 0.01 0.16 0.30 -0.55 8.60 8.53 3k43A1 GLU 17 HA 0.01 0.18 0.71 -0.75 4.29 4.43 3k43A1 GLU 17 HB2 0.01 0.01 0.14 -0.04 2.09 2.20 3k43A1 GLU 17 HB3 0.01 0.14 0.17 -0.04 1.99 2.27 3k43A1 GLU 17 HG2 0.01 -0.10 0.18 -0.04 2.34 2.39 3k43A1 GLU 17 HG3 0.01 0.00 -0.10 -0.04 2.34 2.21 3k43A1 LYS 18 H 0.01 0.07 0.01 -0.55 8.42 7.96 3k43A1 LYS 18 HA 0.00 0.14 0.49 -0.75 4.32 4.20 3k43A1 LYS 18 HB2 0.01 0.03 0.13 -0.04 1.87 2.00 3k43A1 LYS 18 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 3k43A1 LYS 18 HG2 0.00 0.02 -0.13 -0.04 1.46 1.31 3k43A1 LYS 18 HG3 0.00 0.03 0.07 -0.04 1.46 1.52 3k43A1 LYS 18 HD2 0.02 0.04 0.02 -0.04 1.69 1.73 3k43A1 LYS 18 HD3 0.02 0.00 0.04 -0.04 1.68 1.69 3k43A1 LYS 18 HE2 0.04 -0.06 0.03 -0.04 2.99 2.96 3k43A1 LYS 18 HE3 0.06 0.03 -0.00 -0.04 2.99 3.03 3k43A1 GLN 19 H -0.01 0.06 -0.37 -0.55 8.47 7.60 3k43A1 GLN 19 HA -0.04 0.15 0.51 -0.75 4.36 4.23 3k43A1 GLN 19 HB2 -0.03 0.16 0.03 -0.04 2.15 2.27 3k43A1 GLN 19 HB3 -0.06 0.00 -0.00 -0.04 2.02 1.92 3k43A1 GLN 19 HG2 -0.17 0.28 0.12 -0.04 2.40 2.59 3k43A1 GLN 19 HG3 -0.05 -0.14 0.05 -0.04 2.39 2.21 3k43A1 GLN 19 HE21 -0.04 0.06 0.04 -0.04 6.97 6.99 3k43A1 GLN 19 HE22 0.00 -0.05 0.05 -0.04 7.69 7.65 3k43A1 LEU 20 H 0.00 0.16 -0.36 -0.55 8.37 7.63 3k43A1 LEU 20 HA 0.03 0.10 0.50 -0.75 4.35 4.22 3k43A1 LEU 20 HB2 0.01 0.01 0.22 -0.04 1.64 1.84 3k43A1 LEU 20 HB3 0.02 -0.01 0.03 -0.04 1.64 1.64 3k43A1 LEU 20 HG 0.01 0.17 0.01 -0.04 1.64 1.79 3k43A1 LEU 20 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 3k43A1 LEU 20 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 3k43A1 ALA 21 H 0.01 0.45 -0.23 -0.55 8.40 8.08 3k43A1 ALA 21 HA 0.01 0.05 0.44 -0.75 4.34 4.08 3k43A1 ALA 21 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 3k43A1 LEU 22 H 0.00 0.27 -0.39 -0.55 8.37 7.70 3k43A1 LEU 22 HA 0.00 0.07 0.36 -0.75 4.35 4.02 3k43A1 LEU 22 HB2 -0.01 0.02 0.15 -0.04 1.64 1.76 3k43A1 LEU 22 HB3 0.00 -0.02 -0.12 -0.04 1.64 1.46 3k43A1 LEU 22 HG -0.02 0.07 0.01 -0.04 1.64 1.66 3k43A1 LEU 22 HD13 -0.03 -0.05 -0.22 -0.04 0.93 0.59 3k43A1 LEU 22 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.76 3k43A1 LEU 23 H 0.04 0.31 -0.53 -0.55 8.37 7.64 3k43A1 LEU 23 HA 0.14 0.00 0.32 -0.75 4.35 4.05 3k43A1 LEU 23 HB2 0.08 0.25 0.17 -0.04 1.64 2.10 3k43A1 LEU 23 HB3 0.16 -0.05 0.00 -0.04 1.64 1.71 3k43A1 LEU 23 HG 0.04 0.58 0.13 -0.04 1.64 2.35 3k43A1 LEU 23 HD13 0.05 -0.04 -0.07 -0.04 0.93 0.84 3k43A1 LEU 23 HD23 0.08 -0.04 -0.10 -0.04 0.89 0.79 3k43A1 LYS 24 H 0.04 0.38 -0.21 -0.55 8.42 8.07 3k43A1 LYS 24 HA -0.02 0.04 0.47 -0.75 4.32 4.05 3k43A1 LYS 24 HB2 -0.01 0.11 0.11 -0.04 1.87 2.03 3k43A1 LYS 24 HB3 -0.03 -0.05 0.07 -0.04 1.79 1.74 3k43A1 LYS 24 HG2 0.03 -0.03 0.03 -0.04 1.46 1.44 3k43A1 LYS 24 HG3 0.03 0.27 0.11 -0.04 1.46 1.83 3k43A1 LYS 24 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 3k43A1 LYS 24 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 3k43A1 LYS 24 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 3k43A1 LYS 24 HE3 -0.00 0.05 0.04 -0.04 2.99 3.03 3k43A1 ARG 25 H 0.00 0.39 -0.37 -0.55 8.46 7.93 3k43A1 ARG 25 HA -0.04 0.01 0.44 -0.75 4.34 3.99 3k43A1 ARG 25 HB2 -0.01 0.02 0.11 -0.04 1.90 1.98 3k43A1 ARG 25 HB3 0.00 0.18 0.09 -0.04 1.80 2.03 3k43A1 ARG 25 HG2 -0.01 -0.04 0.00 -0.04 1.67 1.58 3k43A1 ARG 25 HG3 -0.02 -0.06 0.08 -0.04 1.67 1.63 3k43A1 ARG 25 HD2 -0.02 -0.08 -0.01 -0.04 3.22 3.08 3k43A1 ARG 25 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.12 3k43A1 LEU 26 H 0.01 0.33 -0.45 -0.55 8.37 7.72 3k43A1 LEU 26 HA 0.00 0.12 0.71 -0.75 4.35 4.43 3k43A1 LEU 26 HB2 0.24 0.11 -0.00 -0.04 1.64 1.95 3k43A1 LEU 26 HB3 0.17 -0.11 0.06 -0.04 1.64 1.72 3k43A1 LEU 26 HG 0.07 0.28 -0.07 -0.04 1.64 1.88 3k43A1 LEU 26 HD13 0.11 -0.03 -0.13 -0.04 0.93 0.84 3k43A1 LEU 26 HD23 0.05 -0.00 -0.21 -0.04 0.89 0.69 3k43A1 THR 27 H -0.30 0.36 -0.41 -0.55 8.28 7.38 3k43A1 THR 27 HA -2.55 0.02 0.36 -0.75 4.39 1.47 3k43A1 THR 27 HB -0.33 0.04 0.05 -0.04 4.32 4.05 3k43A1 THR 27 HG23 -0.46 -0.03 -0.02 -0.04 1.22 0.68 3k43A1 PRO 28 HA -0.10 0.04 0.41 -0.51 4.44 4.28 3k43A1 PRO 28 HB2 -0.03 0.03 -0.05 -0.04 2.28 2.20 3k43A1 PRO 28 HB3 -0.04 -0.03 0.08 -0.04 2.02 1.99 3k43A1 PRO 28 HG2 -0.06 0.07 0.03 -0.04 2.03 2.03 3k43A1 PRO 28 HG3 -0.09 -0.00 0.01 -0.04 2.03 1.91 3k43A1 PRO 28 HD2 -0.11 0.17 -0.33 -0.04 3.68 3.37 3k43A1 PRO 28 HD3 -0.19 0.14 -0.07 -0.04 3.65 3.49 3k43A1 LEU 29 H -0.03 0.64 -0.42 -0.55 8.37 8.01 3k43A1 LEU 29 HA 0.12 0.11 0.81 -0.75 4.35 4.63 3k43A1 LEU 29 HB2 0.21 0.14 0.02 -0.04 1.64 1.96 3k43A1 LEU 29 HB3 0.30 -0.09 0.06 -0.04 1.64 1.87 3k43A1 LEU 29 HG 0.08 0.03 -0.04 -0.04 1.64 1.67 3k43A1 LEU 29 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.91 3k43A1 LEU 29 HD23 0.17 0.04 -0.12 -0.04 0.89 0.93 3k43A1 PHE 30 H 0.11 0.44 -0.05 -0.55 8.34 8.29 3k43A1 PHE 30 HA -0.08 0.19 0.43 -0.75 4.62 4.40 3k43A1 PHE 30 HB2 -0.05 0.06 0.16 -0.04 3.15 3.28 3k43A1 PHE 30 HB3 -0.08 -0.02 -0.00 -0.04 3.06 2.91 3k43A1 PHE 30 HD2 -0.04 -0.07 -0.02 -0.04 7.28 7.11 3k43A1 PHE 30 HE2 -0.01 -0.06 -0.14 -0.04 7.38 7.13 3k43A1 PHE 30 HZ -0.00 0.05 -0.06 -0.04 7.32 7.27 3k43A1 GLN 31 H 0.05 0.11 -0.32 -0.55 8.47 7.77 3k43A1 GLN 31 HA -0.04 0.22 0.77 -0.75 4.36 4.55 3k43A1 GLN 31 HB2 -0.02 -0.00 0.01 -0.04 2.15 2.09 3k43A1 GLN 31 HB3 -0.04 -0.03 0.13 -0.04 2.02 2.04 3k43A1 GLN 31 HG2 0.04 -0.02 -0.09 -0.04 2.40 2.29 3k43A1 GLN 31 HG3 -0.00 -0.03 -0.02 -0.04 2.39 2.29 3k43A1 GLN 31 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 3k43A1 GLN 31 HE22 -0.03 -0.04 0.01 -0.04 7.69 7.59 3k43A1 LYS 32 H -0.05 0.49 -0.35 -0.55 8.42 7.96 3k43A1 LYS 32 HA -0.21 0.09 0.75 -0.75 4.32 4.20 3k43A1 LYS 32 HB2 -0.17 0.11 0.08 -0.04 1.87 1.85 3k43A1 LYS 32 HB3 -0.60 -0.06 0.01 -0.04 1.79 1.10 3k43A1 LYS 32 HG2 -0.10 -0.02 -0.02 -0.04 1.46 1.28 3k43A1 LYS 32 HG3 -0.02 0.04 -0.01 -0.04 1.46 1.43 3k43A1 LYS 32 HD2 0.18 -0.01 -0.01 -0.04 1.69 1.80 3k43A1 LYS 32 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.59 3k43A1 LYS 32 HE2 0.03 0.19 0.02 -0.04 2.99 3.18 3k43A1 LYS 32 HE3 0.07 -0.10 -0.07 -0.04 2.99 2.86 3k43A1 SER 33 H -0.44 0.16 0.15 -0.55 8.46 7.78 3k43A1 SER 33 HA -0.39 0.29 1.02 -0.75 4.49 4.66 3k43A1 SER 33 HB2 -0.19 0.08 -0.12 -0.04 3.95 3.68 3k43A1 SER 33 HB3 -0.20 -0.06 0.08 -0.04 3.93 3.71 3k43A1 PHE 34 H -0.25 0.72 0.29 -0.55 8.34 8.55 3k43A1 PHE 34 HA -0.06 0.11 0.93 -0.75 4.62 4.86 3k43A1 PHE 34 HB2 -0.62 -0.02 0.08 -0.04 3.15 2.56 3k43A1 PHE 34 HB3 -0.42 -0.04 0.01 -0.04 3.06 2.57 3k43A1 PHE 34 HD2 -0.18 0.06 -0.12 -0.04 7.28 6.99 3k43A1 PHE 34 HE2 -0.06 0.02 -0.15 -0.04 7.38 7.15 3k43A1 PHE 34 HZ 0.01 0.02 -0.07 -0.04 7.32 7.24 3k43A1 GLU 35 H 0.21 0.26 0.26 -0.55 8.60 8.79 3k43A1 GLU 35 HA 0.26 0.41 1.03 -0.75 4.29 5.23 3k43A1 GLU 35 HB2 0.06 0.00 -0.23 -0.04 2.09 1.87 3k43A1 GLU 35 HB3 0.11 -0.01 0.01 -0.04 1.99 2.05 3k43A1 GLU 35 HG2 0.13 0.00 -0.16 -0.04 2.34 2.28 3k43A1 GLU 35 HG3 0.07 -0.02 -0.12 -0.04 2.34 2.23 3k43A1 SER 36 H 0.39 0.51 0.30 -0.55 8.46 9.12 3k43A1 SER 36 HA 0.21 0.09 0.69 -0.75 4.49 4.73 3k43A1 SER 36 HB2 0.25 0.16 -0.24 -0.04 3.95 4.07 3k43A1 SER 36 HB3 0.18 -0.11 0.06 -0.04 3.93 4.02 3k43A1 THR 37 H 0.14 0.22 0.21 -0.55 8.28 8.30 3k43A1 THR 37 HA 0.21 0.29 1.33 -0.75 4.39 5.47 3k43A1 THR 37 HB 0.09 -0.02 0.14 -0.04 4.32 4.50 3k43A1 THR 37 HG23 0.09 0.02 -0.22 -0.04 1.22 1.07 3k43A1 VAL 38 H 0.25 0.52 0.40 -0.55 8.24 8.86 3k43A1 VAL 38 HA 0.10 0.22 0.97 -0.75 4.13 4.67 3k43A1 VAL 38 HB 0.09 -0.10 0.18 -0.04 2.12 2.25 3k43A1 VAL 38 HG13 0.07 0.01 -0.10 -0.04 0.97 0.91 3k43A1 VAL 38 HG23 0.32 -0.00 -0.02 -0.04 0.95 1.21 3k43A1 GLY 39 H 0.07 0.08 0.16 -0.55 8.43 8.21 3k43A1 GLY 39 HA2 0.07 0.00 0.37 -0.51 4.01 3.95 3k43A1 GLY 39 HA3 0.15 0.25 0.59 -0.51 4.01 4.50 3k43A1 GLN 40 H 0.08 0.25 0.02 -0.55 8.47 8.26 3k43A1 GLN 40 HA 0.05 0.17 0.74 -0.75 4.36 4.57 3k43A1 GLN 40 HB2 0.04 -0.00 -0.02 -0.04 2.15 2.12 3k43A1 GLN 40 HB3 0.03 0.04 0.01 -0.04 2.02 2.06 3k43A1 GLN 40 HG2 0.03 0.09 -0.07 -0.04 2.40 2.41 3k43A1 GLN 40 HG3 0.04 -0.10 -0.47 -0.04 2.39 1.81 3k43A1 GLN 40 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.93 3k43A1 GLN 40 HE22 0.02 0.02 -0.01 -0.04 7.69 7.67 3k43A1 SER 41 H 0.03 0.16 0.06 -0.55 8.46 8.16 3k43A1 SER 41 HA 0.03 -0.08 0.26 -0.75 4.49 3.94 3k43A1 SER 41 HB2 0.02 0.03 0.11 -0.04 3.95 4.07 3k43A1 SER 41 HB3 0.02 0.02 0.09 -0.04 3.93 4.02 3k43A1 PRO 42 HA 0.02 0.02 0.38 -0.51 4.44 4.35 3k43A1 PRO 42 HB2 0.01 0.01 0.11 -0.04 2.28 2.37 3k43A1 PRO 42 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 3k43A1 PRO 42 HG2 0.04 0.03 0.04 -0.04 2.03 2.10 3k43A1 PRO 42 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 3k43A1 PRO 42 HD2 0.03 0.13 0.47 -0.04 3.68 4.27 3k43A1 PRO 42 HD3 0.02 0.09 0.03 -0.04 3.65 3.75 3k43A1 ASP 43 H 0.07 0.41 -0.03 -0.55 8.40 8.30 3k43A1 ASP 43 HA 0.15 0.09 0.50 -0.75 4.63 4.62 3k43A1 ASP 43 HB2 0.11 0.11 0.16 -0.04 2.71 3.05 3k43A1 ASP 43 HB3 0.24 -0.05 0.23 -0.04 2.70 3.08 3k43A1 MET 44 H 0.03 0.19 -0.61 -0.55 8.47 7.53 3k43A1 MET 44 HA 0.16 0.22 0.48 -0.75 4.52 4.63 3k43A1 MET 44 HB2 0.00 -0.08 -0.02 -0.04 2.15 2.00 3k43A1 MET 44 HB3 0.05 0.10 -0.13 -0.04 2.03 2.01 3k43A1 MET 44 HG2 0.06 0.13 -0.49 -0.04 2.63 2.30 3k43A1 MET 44 HG3 0.04 -0.14 -0.33 -0.04 2.56 2.08 3k43A1 MET 44 HE3 0.01 -0.00 -0.07 -0.04 2.10 1.99 3k43A1 TYR 45 H 0.28 0.66 0.33 -0.55 8.29 9.02 3k43A1 TYR 45 HA -0.04 0.20 1.07 -0.75 4.56 5.04 3k43A1 TYR 45 HB2 0.04 -0.03 0.05 -0.04 3.06 3.08 3k43A1 TYR 45 HB3 -0.27 -0.02 -0.10 -0.04 2.98 2.55 3k43A1 TYR 45 HD2 -0.03 0.11 -0.37 -0.04 7.15 6.82 3k43A1 TYR 45 HE2 0.02 -0.02 -0.10 -0.04 6.85 6.71 3k43A1 SER 46 H -0.06 0.77 0.34 -0.55 8.46 8.96 3k43A1 SER 46 HA 0.14 0.22 1.04 -0.75 4.49 5.14 3k43A1 SER 46 HB2 0.04 -0.00 -0.04 -0.04 3.95 3.91 3k43A1 SER 46 HB3 0.00 -0.01 0.12 -0.04 3.93 4.00 3k43A1 TYR 47 H 0.39 0.99 0.43 -0.55 8.29 9.55 3k43A1 TYR 47 HA 0.18 0.26 1.10 -0.75 4.56 5.36 3k43A1 TYR 47 HB2 0.33 0.03 0.18 -0.04 3.06 3.56 3k43A1 TYR 47 HB3 0.28 0.01 -0.07 -0.04 2.98 3.15 3k43A1 TYR 47 HD2 0.26 0.08 -0.09 -0.04 7.15 7.36 3k43A1 TYR 47 HE2 0.26 -0.01 -0.09 -0.04 6.85 6.97 3k43A1 VAL 48 H 0.15 0.50 0.29 -0.55 8.24 8.64 3k43A1 VAL 48 HA 0.10 0.37 1.16 -0.75 4.13 5.01 3k43A1 VAL 48 HB 0.04 -0.12 0.10 -0.04 2.12 2.10 3k43A1 VAL 48 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.79 3k43A1 VAL 48 HG23 0.05 -0.01 -0.19 -0.04 0.95 0.77 3k43A1 PHE 49 H -0.10 0.92 0.35 -0.55 8.34 8.96 3k43A1 PHE 49 HA -0.06 0.20 1.06 -0.75 4.62 5.06 3k43A1 PHE 49 HB2 -0.32 -0.05 -0.15 -0.04 3.15 2.59 3k43A1 PHE 49 HB3 -1.14 -0.04 -0.03 -0.04 3.06 1.80 3k43A1 PHE 49 HD2 -0.32 -0.00 -0.09 -0.04 7.28 6.82 3k43A1 PHE 49 HE2 -0.29 -0.03 -0.19 -0.04 7.38 6.83 3k43A1 PHE 49 HZ -0.12 -0.03 -0.19 -0.04 7.32 6.93 3k43A1 ARG 50 H -0.25 0.83 0.38 -0.55 8.46 8.87 3k43A1 ARG 50 HA -0.39 0.17 0.81 -0.75 4.34 4.17 3k43A1 ARG 50 HB2 -0.21 0.08 -0.15 -0.04 1.90 1.58 3k43A1 ARG 50 HB3 -0.27 0.03 -0.13 -0.04 1.80 1.39 3k43A1 ARG 50 HG2 -0.22 0.10 0.05 -0.04 1.67 1.56 3k43A1 ARG 50 HG3 -0.14 -0.21 -0.40 -0.04 1.67 0.88 3k43A1 ARG 50 HD2 -0.14 -0.12 -0.13 -0.04 3.22 2.79 3k43A1 ARG 50 HD3 -0.16 0.21 -0.41 -0.04 3.22 2.82 3k43A1 VAL 51 H -0.24 0.37 0.07 -0.55 8.24 7.89 3k43A1 VAL 51 HA -0.13 0.07 0.84 -0.75 4.13 4.16 3k43A1 VAL 51 HB 0.11 0.07 -0.11 -0.04 2.12 2.15 3k43A1 VAL 51 HG13 0.13 -0.00 -0.18 -0.04 0.97 0.88 3k43A1 VAL 51 HG23 -0.08 -0.00 -0.17 -0.04 0.95 0.66 3k43A1 CYS 52 H -0.08 0.17 0.12 -0.55 8.50 8.17 3k43A1 CYS 52 HA -0.48 -0.02 0.23 -0.75 4.58 3.55 3k43A1 CYS 52 HB2 -1.57 0.27 0.07 -0.04 2.97 1.70 3k43A1 CYS 52 HB3 -0.61 -0.21 0.28 -0.04 2.97 2.40 3k43A1 ARG 53 H -0.66 0.13 -0.60 -0.55 8.46 6.78 3k43A1 ARG 53 HA -0.70 0.19 0.66 -0.75 4.34 3.73 3k43A1 ARG 53 HB2 -0.31 -0.01 -0.12 -0.04 1.90 1.43 3k43A1 ARG 53 HB3 -0.25 -0.03 -0.01 -0.04 1.80 1.47 3k43A1 ARG 53 HG2 -0.37 0.03 -0.31 -0.04 1.67 0.98 3k43A1 ARG 53 HG3 -0.14 0.13 -0.06 -0.04 1.67 1.56 3k43A1 ARG 53 HD2 -0.12 -0.09 -0.02 -0.04 3.22 2.94 3k43A1 ARG 53 HD3 -0.26 -0.07 0.13 -0.04 3.22 2.98 3k43A1 GLU 54 H -0.20 0.12 0.04 -0.55 8.60 8.01 3k43A1 GLU 54 HA 0.11 0.33 0.52 -0.75 4.29 4.51 3k43A1 GLU 54 HB2 0.18 -0.11 0.05 -0.04 2.09 2.17 3k43A1 GLU 54 HB3 -0.00 -0.00 0.07 -0.04 1.99 2.02 3k43A1 GLU 54 HG2 0.01 0.21 -0.36 -0.04 2.34 2.16 3k43A1 GLU 54 HG3 0.08 -0.03 0.09 -0.04 2.34 2.44 3k43A1 ALA 55 H 0.02 0.68 0.23 -0.55 8.40 8.78 3k43A1 ALA 55 HA -0.06 0.14 0.57 -0.75 4.34 4.24 3k43A1 ALA 55 HB3 0.00 -0.04 -0.32 -0.04 1.41 1.01 3k43A1 GLY 56 H -0.03 0.10 -0.00 -0.55 8.43 7.94 3k43A1 GLY 56 HA2 -0.02 0.01 0.26 -0.51 4.01 3.75 3k43A1 GLY 56 HA3 -0.01 0.04 0.43 -0.51 4.01 3.96 3k43A1 GLN 57 H -0.08 0.05 0.10 -0.55 8.47 7.99 3k43A1 GLN 57 HA -0.20 0.30 0.87 -0.75 4.36 4.57 3k43A1 GLN 57 HB2 -0.44 0.00 0.02 -0.04 2.15 1.69 3k43A1 GLN 57 HB3 -0.51 0.04 0.04 -0.04 2.02 1.54 3k43A1 GLN 57 HG2 -0.09 -0.12 -0.19 -0.04 2.40 1.96 3k43A1 GLN 57 HG3 -0.08 0.03 -0.06 -0.04 2.39 2.24 3k43A1 GLN 57 HE21 -0.06 0.02 -0.06 -0.04 6.97 6.83 3k43A1 GLN 57 HE22 -0.05 -0.01 -0.06 -0.04 7.69 7.53 3k43A1 HIS 58 H -0.05 -0.01 0.01 -0.55 8.41 7.81 3k43A1 HIS 58 HA -0.01 0.25 0.81 -0.75 4.63 4.92 3k43A1 HIS 58 HB2 -0.01 -0.02 0.13 -0.04 3.26 3.32 3k43A1 HIS 58 HB3 -0.01 0.03 0.17 -0.04 3.20 3.35 3k43A1 HIS 58 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.91 3k43A1 HIS 58 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.65 3k43A1 SER 59 H -0.01 0.24 -0.34 -0.55 8.46 7.80 3k43A1 SER 59 HA 0.02 0.21 0.82 -0.75 4.49 4.79 3k43A1 SER 59 HB2 0.01 0.12 0.06 -0.04 3.95 4.10 3k43A1 SER 59 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 3k43A1 SER 60 H -0.00 0.16 -0.07 -0.55 8.46 8.00 3k43A1 SER 60 HA -0.01 0.04 0.34 -0.75 4.49 4.11 3k43A1 SER 60 HB2 -0.02 0.01 0.07 -0.04 3.95 3.97 3k43A1 SER 60 HB3 -0.03 0.04 -0.02 -0.04 3.93 3.89 3k43A1 GLY 61 H 0.01 0.15 0.15 -0.55 8.43 8.19 3k43A1 GLY 61 HA2 -0.36 0.03 0.27 -0.51 4.01 3.43 3k43A1 GLY 61 HA3 -0.24 0.12 0.50 -0.51 4.01 3.89 3k43A1 ALA 62 H 0.00 0.50 -0.22 -0.55 8.40 8.13 3k43A1 ALA 62 HA -0.05 0.08 0.64 -0.75 4.34 4.26 3k43A1 ALA 62 HB3 0.01 0.03 -0.02 -0.04 1.41 1.40 3k43A1 GLY 63 H -0.03 0.63 0.47 -0.55 8.43 8.96 3k43A1 GLY 63 HA2 0.04 0.35 0.84 -0.51 4.01 4.73 3k43A1 GLY 63 HA3 -0.26 -0.03 0.29 -0.51 4.01 3.50 3k43A1 LEU 64 H 0.13 0.25 0.16 -0.55 8.37 8.36 3k43A1 LEU 64 HA 0.18 0.35 0.79 -0.75 4.35 4.92 3k43A1 LEU 64 HB2 0.46 0.06 -0.24 -0.04 1.64 1.87 3k43A1 LEU 64 HB3 0.20 -0.14 0.02 -0.04 1.64 1.68 3k43A1 LEU 64 HG 0.09 0.12 -0.12 -0.04 1.64 1.69 3k43A1 LEU 64 HD13 -0.69 -0.01 -0.19 -0.04 0.93 0.00 3k43A1 LEU 64 HD23 0.02 -0.00 -0.32 -0.04 0.89 0.54 3k43A1 VAL 65 H 0.10 0.60 0.27 -0.55 8.24 8.65 3k43A1 VAL 65 HA 0.05 0.10 1.16 -0.75 4.13 4.69 3k43A1 VAL 65 HB 0.02 0.03 -0.06 -0.04 2.12 2.07 3k43A1 VAL 65 HG13 0.03 -0.01 -0.33 -0.04 0.97 0.62 3k43A1 VAL 65 HG23 0.02 -0.01 -0.22 -0.04 0.95 0.70 3k43A1 GLN 66 H 0.01 0.68 0.34 -0.55 8.47 8.95 3k43A1 GLN 66 HA -0.29 0.17 0.85 -0.75 4.36 4.34 3k43A1 GLN 66 HB2 0.01 -0.00 -0.01 -0.04 2.15 2.11 3k43A1 GLN 66 HB3 0.01 -0.00 0.17 -0.04 2.02 2.15 3k43A1 GLN 66 HG2 0.15 -0.01 -0.32 -0.04 2.40 2.18 3k43A1 GLN 66 HG3 -0.65 -0.00 -0.11 -0.04 2.39 1.59 3k43A1 GLN 66 HE21 0.12 0.00 -0.07 -0.04 6.97 6.99 3k43A1 GLN 66 HE22 0.14 -0.02 -0.07 -0.04 7.69 7.70 3k43A1 ILE 67 H -0.12 0.78 0.28 -0.55 8.25 8.64 3k43A1 ILE 67 HA -0.04 0.34 1.02 -0.75 4.18 4.75 3k43A1 ILE 67 HB -0.04 -0.04 0.11 -0.04 1.89 1.88 3k43A1 ILE 67 HG12 0.00 0.01 -0.23 -0.04 1.49 1.23 3k43A1 ILE 67 HG13 -0.01 -0.01 -0.32 -0.04 1.21 0.83 3k43A1 ILE 67 HG23 -0.04 0.04 -0.33 -0.04 0.93 0.56 3k43A1 ILE 67 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.73 3k43A1 GLN 68 H -0.13 0.61 0.15 -0.55 8.47 8.55 3k43A1 GLN 68 HA -0.95 0.15 0.60 -0.75 4.36 3.41 3k43A1 GLN 68 HB2 -0.20 0.13 0.15 -0.04 2.15 2.19 3k43A1 GLN 68 HB3 -0.18 -0.25 0.20 -0.04 2.02 1.76 3k43A1 GLN 68 HG2 -0.33 -0.10 0.03 -0.04 2.40 1.95 3k43A1 GLN 68 HG3 -0.83 0.08 0.03 -0.04 2.39 1.63 3k43A1 GLN 68 HE21 0.00 0.04 -0.01 -0.04 6.97 6.95 3k43A1 GLN 68 HE22 -0.06 0.01 -0.00 -0.04 7.69 7.60 3k43A1 LYS 69 H -0.32 0.74 0.39 -0.55 8.42 8.67 3k43A1 LYS 69 HA -0.08 0.05 0.29 -0.75 4.32 3.82 3k43A1 LYS 69 HB2 -0.08 0.01 0.06 -0.04 1.87 1.83 3k43A1 LYS 69 HB3 -0.04 -0.01 -0.01 -0.04 1.79 1.69 3k43A1 LYS 69 HG2 -0.06 -0.03 -0.11 -0.04 1.46 1.22 3k43A1 LYS 69 HG3 -0.06 0.09 -0.72 -0.04 1.46 0.73 3k43A1 LYS 69 HD2 0.04 0.00 -0.26 -0.04 1.69 1.43 3k43A1 LYS 69 HD3 0.01 -0.02 -0.15 -0.04 1.68 1.49 3k43A1 LYS 69 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 3k43A1 LYS 69 HE3 0.00 -0.01 -0.09 -0.04 2.99 2.85 3k43A1 SER 70 H -0.15 0.12 -0.13 -0.55 8.46 7.75 3k43A1 SER 70 HA -0.04 0.07 0.41 -0.75 4.49 4.17 3k43A1 SER 70 HB2 -0.03 0.02 0.02 -0.04 3.95 3.91 3k43A1 SER 70 HB3 -0.05 0.11 0.16 -0.04 3.93 4.11 3k43A1 ASN 71 H -0.08 -0.00 -0.14 -0.55 8.53 7.76 3k43A1 ASN 71 HA -0.03 0.30 0.96 -0.75 4.76 5.23 3k43A1 ASN 71 HB2 -0.03 0.03 0.11 -0.04 2.88 2.94 3k43A1 ASN 71 HB3 -0.03 0.04 -0.07 -0.04 2.79 2.69 3k43A1 ASN 71 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.96 3k43A1 ASN 71 HD22 -0.02 0.05 -0.03 -0.04 7.74 7.69 3k43A1 GLY 72 H -0.07 0.61 0.07 -0.55 8.43 8.49 3k43A1 GLY 72 HA2 -0.03 0.02 0.23 -0.51 4.01 3.72 3k43A1 GLY 72 HA3 -0.01 0.11 0.46 -0.51 4.01 4.06 3k43A1 LYS 73 H -0.05 -0.02 -0.20 -0.55 8.42 7.60 3k43A1 LYS 73 HA -0.02 0.07 0.43 -0.75 4.32 4.05 3k43A1 LYS 73 HB2 -0.02 0.04 0.05 -0.04 1.87 1.90 3k43A1 LYS 73 HB3 -0.03 -0.11 0.12 -0.04 1.79 1.73 3k43A1 LYS 73 HG2 0.01 0.01 -0.36 -0.04 1.46 1.08 3k43A1 LYS 73 HG3 -0.00 0.05 -0.02 -0.04 1.46 1.45 3k43A1 LYS 73 HD2 0.00 0.01 -0.02 -0.04 1.69 1.65 3k43A1 LYS 73 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.57 3k43A1 LYS 73 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 3k43A1 LYS 73 HE3 0.04 -0.02 -0.09 -0.04 2.99 2.88 3k43A1 GLU 74 H 0.01 0.15 0.23 -0.55 8.60 8.44 3k43A1 GLU 74 HA 0.01 0.33 1.04 -0.75 4.29 4.92 3k43A1 GLU 74 HB2 0.05 0.02 0.06 -0.04 2.09 2.17 3k43A1 GLU 74 HB3 0.03 -0.03 -0.11 -0.04 1.99 1.84 3k43A1 GLU 74 HG2 0.03 0.04 -0.14 -0.04 2.34 2.23 3k43A1 GLU 74 HG3 0.08 0.23 0.03 -0.04 2.34 2.64 3k43A1 THR 75 H 0.01 0.58 0.32 -0.55 8.28 8.64 3k43A1 THR 75 HA 0.00 0.16 0.86 -0.75 4.39 4.66 3k43A1 THR 75 HB 0.02 -0.06 0.14 -0.04 4.32 4.38 3k43A1 THR 75 HG23 -0.03 0.03 -0.11 -0.04 1.22 1.07 3k43A1 VAL 76 H -0.02 0.18 0.13 -0.55 8.24 7.98 3k43A1 VAL 76 HA -0.00 0.09 0.70 -0.75 4.13 4.16 3k43A1 VAL 76 HB -0.02 -0.08 0.12 -0.04 2.12 2.09 3k43A1 VAL 76 HG13 -0.01 0.02 -0.21 -0.04 0.97 0.72 3k43A1 VAL 76 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.88 3k43A1 VAL 77 H 0.01 0.52 0.41 -0.55 8.24 8.62 3k43A1 VAL 77 HA -0.20 0.12 0.66 -0.75 4.13 3.96 3k43A1 VAL 77 HB 0.06 0.07 -0.05 -0.04 2.12 2.16 3k43A1 VAL 77 HG13 -0.15 -0.02 -0.25 -0.04 0.97 0.51 3k43A1 VAL 77 HG23 -0.10 -0.00 -0.14 -0.04 0.95 0.66 3k43A1 GLY 78 H 0.08 0.32 0.21 -0.55 8.43 8.49 3k43A1 GLY 78 HA2 0.09 0.20 0.24 -0.51 4.01 4.03 3k43A1 GLY 78 HA3 0.25 0.04 0.16 -0.51 4.01 3.95 3k43A1 ARG 79 H 0.01 0.68 0.01 -0.55 8.46 8.61 3k43A1 ARG 79 HA -0.20 0.06 1.08 -0.75 4.34 4.52 3k43A1 ARG 79 HB2 -0.13 0.09 0.14 -0.04 1.90 1.96 3k43A1 ARG 79 HB3 -0.29 0.03 0.05 -0.04 1.80 1.55 3k43A1 ARG 79 HG2 -0.11 -0.03 -0.31 -0.04 1.67 1.18 3k43A1 ARG 79 HG3 -0.06 -0.05 -0.39 -0.04 1.67 1.14 3k43A1 ARG 79 HD2 -0.08 0.02 0.03 -0.04 3.22 3.16 3k43A1 ARG 79 HD3 -0.13 -0.05 -0.05 -0.04 3.22 2.95 3k43A1 PHE 80 H -0.43 0.39 0.07 -0.55 8.34 7.82 3k43A1 PHE 80 HA -0.68 0.13 0.44 -0.75 4.62 3.75 3k43A1 PHE 80 HB2 -0.25 -0.07 0.09 -0.04 3.15 2.89 3k43A1 PHE 80 HB3 -0.83 0.01 0.01 -0.04 3.06 2.21 3k43A1 PHE 80 HD2 -0.23 -0.02 -0.60 -0.04 7.28 6.38 3k43A1 PHE 80 HE2 -0.13 0.02 -0.50 -0.04 7.38 6.73 3k43A1 PHE 80 HZ -0.11 -0.04 -0.21 -0.04 7.32 6.92 3k43A1 ASN 81 H -0.39 0.12 -0.63 -0.55 8.53 7.08 3k43A1 ASN 81 HA -0.15 0.13 0.79 -0.75 4.76 4.78 3k43A1 ASN 81 HB2 -0.18 0.01 0.11 -0.04 2.88 2.78 3k43A1 ASN 81 HB3 -0.45 -0.00 0.00 -0.04 2.79 2.30 3k43A1 ASN 81 HD21 -0.10 0.00 -0.07 -0.04 7.03 6.82 3k43A1 ASN 81 HD22 -0.12 -0.01 -0.02 -0.04 7.74 7.55 3k43A1 GLU 82 H -0.07 0.32 -0.25 -0.55 8.60 8.06 3k43A1 GLU 82 HA 0.02 0.16 0.70 -0.75 4.29 4.41 3k43A1 GLU 82 HB2 0.02 0.08 0.19 -0.04 2.09 2.34 3k43A1 GLU 82 HB3 0.03 -0.05 0.12 -0.04 1.99 2.05 3k43A1 GLU 82 HG2 -0.02 0.13 -0.13 -0.04 2.34 2.27 3k43A1 GLU 82 HG3 -0.06 -0.10 -0.38 -0.04 2.34 1.75 3k43A1 THR 83 H 0.07 0.72 0.04 -0.55 8.28 8.56 3k43A1 THR 83 HA 0.27 0.45 1.14 -0.75 4.39 5.50 3k43A1 THR 83 HB 0.13 -0.01 -0.17 -0.04 4.32 4.23 3k43A1 THR 83 HG23 0.17 -0.01 -0.12 -0.04 1.22 1.21 3k43A1 GLN 84 H 0.09 0.59 0.44 -0.55 8.47 9.05 3k43A1 GLN 84 HA -0.10 0.08 0.73 -0.75 4.36 4.32 3k43A1 GLN 84 HB2 0.11 -0.00 0.06 -0.04 2.15 2.28 3k43A1 GLN 84 HB3 -0.04 -0.01 -0.03 -0.04 2.02 1.90 3k43A1 GLN 84 HG2 0.05 0.04 0.10 -0.04 2.40 2.55 3k43A1 GLN 84 HG3 0.08 0.01 -0.23 -0.04 2.39 2.21 3k43A1 GLN 84 HE21 0.25 -0.02 -0.03 -0.04 6.97 7.13 3k43A1 GLN 84 HE22 0.30 0.01 0.00 -0.04 7.69 7.97 3k43A1 ILE 85 H -0.54 0.23 0.16 -0.55 8.25 7.55 3k43A1 ILE 85 HA -0.15 0.40 0.99 -0.75 4.18 4.67 3k43A1 ILE 85 HB -0.04 0.00 -0.22 -0.04 1.89 1.59 3k43A1 ILE 85 HG12 -0.02 -0.03 -0.25 -0.04 1.49 1.15 3k43A1 ILE 85 HG13 0.02 0.11 -0.03 -0.04 1.21 1.27 3k43A1 ILE 85 HG23 -0.09 -0.01 -0.03 -0.04 0.93 0.76 3k43A1 ILE 85 HD13 0.05 -0.01 -0.20 -0.04 0.88 0.67 3k43A1 PHE 86 H 0.13 0.63 0.36 -0.55 8.34 8.90 3k43A1 PHE 86 HA 0.05 0.15 0.91 -0.75 4.62 4.97 3k43A1 PHE 86 HB2 0.30 -0.05 0.01 -0.04 3.15 3.37 3k43A1 PHE 86 HB3 0.12 0.03 0.03 -0.04 3.06 3.20 3k43A1 PHE 86 HD2 0.10 0.02 -0.06 -0.04 7.28 7.30 3k43A1 PHE 86 HE2 0.06 0.01 -0.10 -0.04 7.38 7.31 3k43A1 PHE 86 HZ 0.05 0.03 -0.06 -0.04 7.32 7.30 3k43A1 GLN 87 H 0.04 0.19 0.18 -0.55 8.47 8.33 3k43A1 GLN 87 HA -0.25 0.21 1.24 -0.75 4.36 4.81 3k43A1 GLN 87 HB2 -0.08 -0.02 -0.03 -0.04 2.15 1.99 3k43A1 GLN 87 HB3 -0.10 -0.07 0.12 -0.04 2.02 1.93 3k43A1 GLN 87 HG2 -0.25 0.15 -0.21 -0.04 2.40 2.04 3k43A1 GLN 87 HG3 -0.21 0.09 0.03 -0.04 2.39 2.26 3k43A1 GLN 87 HE21 -0.07 -0.02 -0.11 -0.04 6.97 6.73 3k43A1 GLN 87 HE22 -0.11 0.10 -0.20 -0.04 7.69 7.44 3k43A1 GLY 88 H -1.32 0.84 0.30 -0.55 8.43 7.70 3k43A1 GLY 88 HA2 -0.71 0.17 0.82 -0.51 4.01 3.78 3k43A1 GLY 88 HA3 -2.37 -0.08 0.34 -0.51 4.01 1.39 3k43A1 SER 89 H -0.33 0.09 0.15 -0.55 8.46 7.83 3k43A1 SER 89 HA -0.16 0.13 0.42 -0.75 4.49 4.12 3k43A1 SER 89 HB2 -0.03 0.03 0.06 -0.04 3.95 3.97 3k43A1 SER 89 HB3 -0.04 0.02 0.14 -0.04 3.93 4.01 3k43A1 ASN 90 H -0.13 0.01 -0.04 -0.55 8.53 7.83 3k43A1 ASN 90 HA -0.05 0.33 0.91 -0.75 4.76 5.20 3k43A1 ASN 90 HB2 0.05 -0.02 0.23 -0.04 2.88 3.10 3k43A1 ASN 90 HB3 0.02 0.00 -0.07 -0.04 2.79 2.71 3k43A1 ASN 90 HD21 0.11 0.01 0.01 -0.04 7.03 7.12 3k43A1 ASN 90 HD22 0.08 0.02 0.06 -0.04 7.74 7.85 3k43A1 TRP 91 H -0.48 0.20 -0.14 -0.55 7.97 7.00 3k43A1 TRP 91 HA 0.02 0.28 0.77 -0.75 4.62 4.93 3k43A1 TRP 91 HB2 0.02 0.07 -0.01 -0.04 3.23 3.27 3k43A1 TRP 91 HB3 0.01 0.03 -0.09 -0.04 3.23 3.14 3k43A1 TRP 91 HD1 0.01 0.01 -0.14 -0.04 7.22 7.06 3k43A1 TRP 91 HE1 0.01 0.01 0.00 -0.04 10.20 10.19 3k43A1 TRP 91 HE3 0.06 0.08 -0.64 -0.04 7.59 7.04 3k43A1 TRP 91 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.38 3k43A1 TRP 91 HZ3 0.13 -0.00 -0.18 -0.04 7.13 7.04 3k43A1 TRP 91 HH2 0.02 0.03 -0.17 -0.04 7.19 7.03 3k43A1 ILE 92 H 0.35 0.74 0.36 -0.55 8.25 9.15 3k43A1 ILE 92 HA 0.16 0.21 1.07 -0.75 4.18 4.87 3k43A1 ILE 92 HB 0.12 -0.04 0.08 -0.04 1.89 2.01 3k43A1 ILE 92 HG12 -0.02 0.01 0.00 -0.04 1.49 1.44 3k43A1 ILE 92 HG13 0.01 -0.04 -0.36 -0.04 1.21 0.78 3k43A1 ILE 92 HG23 0.10 -0.00 -0.24 -0.04 0.93 0.75 3k43A1 ILE 92 HD13 0.02 0.02 -0.20 -0.04 0.88 0.68 3k43A1 MET 93 H 0.51 0.70 0.33 -0.55 8.47 9.46 3k43A1 MET 93 HA 0.22 0.24 1.05 -0.75 4.52 5.27 3k43A1 MET 93 HB2 0.31 -0.04 -0.03 -0.04 2.15 2.35 3k43A1 MET 93 HB3 0.60 -0.08 0.13 -0.04 2.03 2.65 3k43A1 MET 93 HG2 0.23 0.04 -0.36 -0.04 2.63 2.50 3k43A1 MET 93 HG3 0.09 0.01 -0.11 -0.04 2.56 2.51 3k43A1 MET 93 HE3 -0.16 -0.00 -0.09 -0.04 2.10 1.81 3k43A1 LEU 94 H 0.08 0.65 0.35 -0.55 8.37 8.91 3k43A1 LEU 94 HA 0.03 0.23 1.08 -0.75 4.35 4.94 3k43A1 LEU 94 HB2 0.04 0.01 -0.03 -0.04 1.64 1.62 3k43A1 LEU 94 HB3 -0.06 -0.05 0.13 -0.04 1.64 1.62 3k43A1 LEU 94 HG -0.37 -0.00 -0.19 -0.04 1.64 1.03 3k43A1 LEU 94 HD13 0.03 0.04 0.03 -0.04 0.93 0.99 3k43A1 LEU 94 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.85 3k43A1 ILE 95 H 0.01 0.69 0.41 -0.55 8.25 8.81 3k43A1 ILE 95 HA 0.04 0.37 1.20 -0.75 4.18 5.04 3k43A1 ILE 95 HB 0.14 -0.09 0.08 -0.04 1.89 1.99 3k43A1 ILE 95 HG12 0.14 0.05 -0.21 -0.04 1.49 1.44 3k43A1 ILE 95 HG13 0.20 -0.06 -0.51 -0.04 1.21 0.80 3k43A1 ILE 95 HG23 0.13 0.02 -0.13 -0.04 0.93 0.90 3k43A1 ILE 95 HD13 0.26 -0.01 -0.14 -0.04 0.88 0.95 3k43A1 TYR 96 H 0.17 0.63 0.34 -0.55 8.29 8.88 3k43A1 TYR 96 HA 0.09 0.34 1.03 -0.75 4.56 5.26 3k43A1 TYR 96 HB2 0.13 -0.07 0.09 -0.04 3.06 3.16 3k43A1 TYR 96 HB3 0.10 -0.12 -0.20 -0.04 2.98 2.72 3k43A1 TYR 96 HD2 0.16 0.07 -0.18 -0.04 7.15 7.17 3k43A1 TYR 96 HE2 0.20 0.15 -0.03 -0.04 6.85 7.13 3k43A1 LYS 97 H 0.15 0.75 0.41 -0.55 8.42 9.18 3k43A1 LYS 97 HA 0.11 0.18 0.97 -0.75 4.32 4.83 3k43A1 LYS 97 HB2 0.07 0.03 0.15 -0.04 1.87 2.08 3k43A1 LYS 97 HB3 0.06 -0.07 0.20 -0.04 1.79 1.94 3k43A1 LYS 97 HG2 0.08 0.02 -0.01 -0.04 1.46 1.51 3k43A1 LYS 97 HG3 0.11 -0.06 -0.23 -0.04 1.46 1.25 3k43A1 LYS 97 HD2 0.09 -0.02 -0.07 -0.04 1.69 1.64 3k43A1 LYS 97 HD3 0.08 0.03 -0.07 -0.04 1.68 1.68 3k43A1 LYS 97 HE2 0.05 -0.01 0.01 -0.04 2.99 3.01 3k43A1 LYS 97 HE3 0.05 0.01 0.00 -0.04 2.99 3.01 3k43A1 GLY 98 H 0.05 0.19 0.19 -0.55 8.43 8.31 3k43A1 GLY 98 HA2 0.01 0.03 0.34 -0.51 4.01 3.87 3k43A1 GLY 98 HA3 -0.00 0.03 0.46 -0.51 4.01 3.99 3k43A1 GLY 99 H 0.03 0.59 -0.10 -0.55 8.43 8.40 3k43A1 GLY 99 HA2 -0.02 -0.05 0.11 -0.51 4.01 3.54 3k43A1 GLY 99 HA3 -0.02 0.18 -0.22 -0.51 4.01 3.45 3k43A1 ASP 100 H -0.05 0.38 0.17 -0.55 8.40 8.34 3k43A1 ASP 100 HA -0.02 0.03 0.43 -0.75 4.63 4.31 3k43A1 ASP 100 HB2 -0.06 0.01 0.13 -0.04 2.71 2.75 3k43A1 ASP 100 HB3 -0.03 0.08 0.07 -0.04 2.70 2.79 3k43A1 GLU 101 H -0.01 0.05 0.14 -0.55 8.60 8.24 3k43A1 GLU 101 HA 0.01 0.23 0.25 -0.75 4.29 4.02 3k43A1 GLU 101 HB2 0.03 -0.11 0.02 -0.04 2.09 1.99 3k43A1 GLU 101 HB3 0.08 0.26 -0.17 -0.04 1.99 2.12 3k43A1 GLU 101 HG2 0.05 0.18 0.01 -0.04 2.34 2.53 3k43A1 GLU 101 HG3 0.04 -0.09 -0.21 -0.04 2.34 2.04 3k43A1 TYR 102 H 0.24 0.45 0.01 -0.55 8.29 8.44 3k43A1 TYR 102 HA 0.11 0.02 0.47 -0.75 4.56 4.41 3k43A1 TYR 102 HB2 0.10 0.05 0.13 -0.04 3.06 3.30 3k43A1 TYR 102 HB3 0.14 -0.28 0.02 -0.04 2.98 2.83 3k43A1 TYR 102 HD2 0.12 0.02 -0.01 -0.04 7.15 7.24 3k43A1 TYR 102 HE2 0.15 0.00 -0.07 -0.04 6.85 6.89 3k43A1 ASP 103 H 0.22 0.06 0.14 -0.55 8.40 8.28 3k43A1 ASP 103 HA 0.09 0.21 0.56 -0.75 4.63 4.73 3k43A1 ASP 103 HB2 0.12 -0.10 0.13 -0.04 2.71 2.83 3k43A1 ASP 103 HB3 0.07 0.03 0.02 -0.04 2.70 2.78 3k43A1 ASN 104 H 0.17 0.04 0.01 -0.55 8.53 8.20 3k43A1 ASN 104 HA -0.02 0.25 0.75 -0.75 4.76 4.99 3k43A1 ASN 104 HB2 -0.18 -0.00 0.22 -0.04 2.88 2.87 3k43A1 ASN 104 HB3 -0.03 0.08 0.02 -0.04 2.79 2.81 3k43A1 ASN 104 HD21 0.07 0.00 -0.02 -0.04 7.03 7.04 3k43A1 ASN 104 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.72 3k43A1 HIS 105 H 0.14 0.28 -0.13 -0.55 8.41 8.15 3k43A1 HIS 105 HA -0.06 0.17 0.65 -0.75 4.63 4.64 3k43A1 HIS 105 HB2 -0.02 -0.07 -0.06 -0.04 3.26 3.07 3k43A1 HIS 105 HB3 -0.26 0.07 0.04 -0.04 3.20 3.00 3k43A1 HIS 105 HD2 -0.06 -0.03 0.07 -0.04 6.97 6.91 3k43A1 HIS 105 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.68 3k43A1 CYS 106 H -0.06 0.20 0.13 -0.55 8.50 8.22 3k43A1 CYS 106 HA -0.10 0.08 0.35 -0.75 4.58 4.16 3k43A1 CYS 106 HB2 -0.73 0.06 -0.21 -0.04 2.97 2.05 3k43A1 CYS 106 HB3 -0.16 0.06 0.23 -0.04 2.97 3.05 3k43A1 GLY 107 H -0.02 0.07 -0.25 -0.55 8.43 7.68 3k43A1 GLY 107 HA2 0.01 0.01 0.23 -0.51 4.01 3.75 3k43A1 GLY 107 HA3 0.02 0.08 0.38 -0.51 4.01 3.98 3k43A1 ARG 108 H 0.07 0.35 -0.53 -0.55 8.46 7.79 3k43A1 ARG 108 HA 0.20 0.05 0.25 -0.75 4.34 4.09 3k43A1 ARG 108 HB2 0.06 0.07 -0.01 -0.04 1.90 1.98 3k43A1 ARG 108 HB3 0.08 0.11 0.15 -0.04 1.80 2.11 3k43A1 ARG 108 HG2 0.07 0.00 -0.32 -0.04 1.67 1.38 3k43A1 ARG 108 HG3 0.04 -0.25 -0.41 -0.04 1.67 1.01 3k43A1 ARG 108 HD2 0.01 -0.10 -0.07 -0.04 3.22 3.03 3k43A1 ARG 108 HD3 0.03 -0.03 -0.09 -0.04 3.22 3.09 3k43A1 GLU 109 H 0.21 0.24 -0.20 -0.55 8.60 8.31 3k43A1 GLU 109 HA 0.10 0.10 0.60 -0.75 4.29 4.34 3k43A1 GLU 109 HB2 0.12 -0.03 0.10 -0.04 2.09 2.24 3k43A1 GLU 109 HB3 0.09 0.01 0.05 -0.04 1.99 2.10 3k43A1 GLU 109 HG2 0.15 0.57 0.21 -0.04 2.34 3.23 3k43A1 GLU 109 HG3 0.38 -0.08 -0.16 -0.04 2.34 2.44 3k43A1 GLN 110 H 0.08 0.07 0.14 -0.55 8.47 8.22 3k43A1 GLN 110 HA 0.02 0.05 0.17 -0.75 4.36 3.84 3k43A1 GLN 110 HB2 0.05 -0.11 0.15 -0.04 2.15 2.19 3k43A1 GLN 110 HB3 0.03 0.11 -0.01 -0.04 2.02 2.10 3k43A1 GLN 110 HG2 0.02 0.08 0.01 -0.04 2.40 2.46 3k43A1 GLN 110 HG3 0.04 -0.06 0.09 -0.04 2.39 2.41 3k43A1 GLN 110 HE21 0.00 -0.04 0.02 -0.04 6.97 6.91 3k43A1 GLN 110 HE22 0.00 0.08 -0.05 -0.04 7.69 7.68 3k43A1 ARG 111 H -0.08 0.44 -0.33 -0.55 8.46 7.93 3k43A1 ARG 111 HA 0.09 0.02 0.36 -0.75 4.34 4.06 3k43A1 ARG 111 HB2 -0.13 -0.04 0.10 -0.04 1.90 1.79 3k43A1 ARG 111 HB3 -0.14 -0.05 0.13 -0.04 1.80 1.70 3k43A1 ARG 111 HG2 -0.53 -0.09 0.01 -0.04 1.67 1.02 3k43A1 ARG 111 HG3 -0.57 0.27 0.04 -0.04 1.67 1.36 3k43A1 ARG 111 HD2 -0.22 0.10 -0.02 -0.04 3.22 3.03 3k43A1 ARG 111 HD3 -0.47 -0.10 -0.05 -0.04 3.22 2.56 3k43A1 ARG 112 H 0.27 0.15 0.20 -0.55 8.46 8.54 3k43A1 ARG 112 HA 0.15 0.19 0.92 -0.75 4.34 4.84 3k43A1 ARG 112 HB2 0.13 0.06 -0.19 -0.04 1.90 1.86 3k43A1 ARG 112 HB3 0.17 -0.03 0.02 -0.04 1.80 1.92 3k43A1 ARG 112 HG2 0.14 0.00 -0.17 -0.04 1.67 1.60 3k43A1 ARG 112 HG3 0.12 0.01 0.04 -0.04 1.67 1.80 3k43A1 ARG 112 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 3k43A1 ARG 112 HD3 0.05 -0.05 -0.08 -0.04 3.22 3.10 3k43A1 ALA 113 H 0.22 0.67 0.34 -0.55 8.40 9.09 3k43A1 ALA 113 HA 0.42 0.26 1.05 -0.75 4.34 5.31 3k43A1 ALA 113 HB3 0.25 -0.04 -0.10 -0.04 1.41 1.48 3k43A1 VAL 114 H 0.35 0.72 0.36 -0.55 8.24 9.12 3k43A1 VAL 114 HA 0.13 0.29 1.07 -0.75 4.13 4.87 3k43A1 VAL 114 HB 0.42 -0.03 0.15 -0.04 2.12 2.62 3k43A1 VAL 114 HG13 0.14 -0.01 -0.15 -0.04 0.97 0.91 3k43A1 VAL 114 HG23 0.17 -0.00 -0.17 -0.04 0.95 0.91 3k43A1 VAL 115 H 0.00 0.82 0.30 -0.55 8.24 8.81 3k43A1 VAL 115 HA 0.03 0.19 1.00 -0.75 4.13 4.60 3k43A1 VAL 115 HB -0.22 -0.04 0.08 -0.04 2.12 1.90 3k43A1 VAL 115 HG13 -0.27 -0.01 -0.39 -0.04 0.97 0.27 3k43A1 VAL 115 HG23 -0.64 0.00 -0.27 -0.04 0.95 0.00 3k43A1 MET 116 H -0.02 0.84 0.35 -0.55 8.47 9.09 3k43A1 MET 116 HA 0.04 0.10 0.81 -0.75 4.52 4.72 3k43A1 MET 116 HB2 -0.07 0.09 0.29 -0.04 2.15 2.42 3k43A1 MET 116 HB3 -0.07 -0.03 0.03 -0.04 2.03 1.93 3k43A1 MET 116 HG2 -0.09 -0.00 -0.04 -0.04 2.63 2.46 3k43A1 MET 116 HG3 -0.19 -0.02 -0.01 -0.04 2.56 2.30 3k43A1 MET 116 HE3 -0.44 0.01 -0.14 -0.04 2.10 1.49 3k43A1 ILE 117 H 0.14 0.81 0.40 -0.55 8.25 9.04 3k43A1 ILE 117 HA 0.05 0.22 0.85 -0.75 4.18 4.55 3k43A1 ILE 117 HB 0.12 -0.03 0.20 -0.04 1.89 2.14 3k43A1 ILE 117 HG12 0.03 -0.03 -0.22 -0.04 1.49 1.23 3k43A1 ILE 117 HG13 0.05 0.07 -0.16 -0.04 1.21 1.13 3k43A1 ILE 117 HG23 0.06 -0.00 -0.27 -0.04 0.93 0.67 3k43A1 ILE 117 HD13 0.09 -0.01 -0.13 -0.04 0.88 0.79 3k43A1 SER 118 H 0.07 0.68 0.42 -0.55 8.46 9.08 3k43A1 SER 118 HA 0.18 0.13 0.95 -0.75 4.49 5.00 3k43A1 SER 118 HB2 0.06 -0.00 0.11 -0.04 3.95 4.07 3k43A1 SER 118 HB3 0.08 0.09 0.02 -0.04 3.93 4.07 3k43A1 CYS 119 H 0.11 0.72 0.31 -0.55 8.50 9.09 3k43A1 CYS 119 HA 0.04 0.17 0.29 -0.75 4.58 4.33 3k43A1 CYS 119 HB2 0.02 0.20 -0.29 -0.04 2.97 2.86 3k43A1 CYS 119 HB3 0.05 0.04 0.21 -0.04 2.97 3.23 3k43A1 ASN 120 H 0.03 0.33 -0.29 -0.55 8.53 8.04 3k43A1 ASN 120 HA 0.04 0.14 0.59 -0.75 4.76 4.78 3k43A1 ASN 120 HB2 0.06 0.13 -0.18 -0.04 2.88 2.85 3k43A1 ASN 120 HB3 0.05 -0.01 -0.01 -0.04 2.79 2.79 3k43A1 ASN 120 HD21 0.08 0.02 -0.09 -0.04 7.03 7.00 3k43A1 ASN 120 HD22 0.06 0.04 -0.10 -0.04 7.74 7.71 3k43A1 ARG 121 H -0.05 0.22 0.01 -0.55 8.46 8.09 3k43A1 ARG 121 HA -0.10 0.11 0.44 -0.75 4.34 4.04 3k43A1 ARG 121 HB2 -0.35 0.01 0.04 -0.04 1.90 1.57 3k43A1 ARG 121 HB3 -0.24 0.05 0.14 -0.04 1.80 1.71 3k43A1 ARG 121 HG2 -0.07 0.05 0.01 -0.04 1.67 1.62 3k43A1 ARG 121 HG3 -0.06 -0.05 -0.00 -0.04 1.67 1.52 3k43A1 ARG 121 HD2 -0.06 0.01 0.00 -0.04 3.22 3.13 3k43A1 ARG 121 HD3 -0.07 0.03 0.01 -0.04 3.22 3.16 3k43A1 HIS 122 H 0.01 -0.01 -0.70 -0.55 8.41 7.17 3k43A1 HIS 122 HA 0.02 0.27 0.91 -0.75 4.63 5.08 3k43A1 HIS 122 HB2 0.02 -0.02 -0.03 -0.04 3.26 3.20 3k43A1 HIS 122 HB3 0.02 0.03 0.12 -0.04 3.20 3.33 3k43A1 HIS 122 HD2 0.02 -0.02 -0.08 -0.04 6.97 6.85 3k43A1 HIS 122 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 3k43A1 THR 123 H 0.04 0.42 -0.17 -0.55 8.28 8.02 3k43A1 THR 123 HA 0.06 0.12 0.52 -0.75 4.39 4.34 3k43A1 THR 123 HB 0.09 0.12 -0.24 -0.04 4.32 4.24 3k43A1 THR 123 HG23 0.08 -0.02 -0.33 -0.04 1.22 0.90 3k43A1 LEU 124 H 0.05 0.21 0.13 -0.55 8.37 8.22 3k43A1 LEU 124 HA 0.04 -0.02 0.58 -0.75 4.35 4.19 3k43A1 LEU 124 HB2 0.03 -0.00 0.12 -0.04 1.64 1.75 3k43A1 LEU 124 HB3 0.05 0.05 0.11 -0.04 1.64 1.81 3k43A1 LEU 124 HG 0.02 0.02 0.02 -0.04 1.64 1.66 3k43A1 LEU 124 HD13 0.05 0.02 -0.16 -0.04 0.93 0.80 3k43A1 LEU 124 HD23 0.02 -0.01 0.06 -0.04 0.89 0.91 3k43A1 ALA 125 H 0.10 0.10 -0.06 -0.55 8.40 8.00 3k43A1 ALA 125 HA 0.12 0.34 0.59 -0.75 4.34 4.63 3k43A1 ALA 125 HB3 0.31 0.03 -0.03 -0.04 1.41 1.68 3k43A1 ASP 126 H 0.13 0.55 0.28 -0.55 8.40 8.81 3k43A1 ASP 126 HA 0.23 0.06 0.40 -0.75 4.63 4.56 3k43A1 ASP 126 HB2 0.12 0.24 -0.13 -0.04 2.71 2.89 3k43A1 ASP 126 HB3 0.10 -0.03 -0.15 -0.04 2.70 2.58 3k43A1 ASN 127 H 0.15 0.17 0.19 -0.55 8.53 8.49 3k43A1 ASN 127 HA 0.11 0.08 0.36 -0.75 4.76 4.56 3k43A1 ASN 127 HB2 0.07 0.05 0.03 -0.04 2.88 2.98 3k43A1 ASN 127 HB3 0.05 0.05 0.15 -0.04 2.79 2.99 3k43A1 ASN 127 HD21 0.06 0.02 -0.10 -0.04 7.03 6.97 3k43A1 ASN 127 HD22 0.06 0.01 -0.16 -0.04 7.74 7.61 3k43A1 PHE 128 H 0.33 0.01 -0.01 -0.55 8.34 8.12 3k43A1 PHE 128 HA 0.03 0.43 0.91 -0.75 4.62 5.22 3k43A1 PHE 128 HB2 0.03 -0.01 -0.00 -0.04 3.15 3.13 3k43A1 PHE 128 HB3 0.26 -0.07 0.09 -0.04 3.06 3.30 3k43A1 PHE 128 HD2 0.04 0.04 -0.32 -0.04 7.28 7.00 3k43A1 PHE 128 HE2 -0.20 0.06 -0.24 -0.04 7.38 6.96 3k43A1 PHE 128 HZ -0.28 -0.04 -0.32 -0.04 7.32 6.64 3k43A1 ASN 129 H -0.56 0.54 0.36 -0.55 8.53 8.33 3k43A1 ASN 129 HA -0.48 0.03 0.41 -0.75 4.76 3.97 3k43A1 ASN 129 HB2 -0.12 0.03 0.08 -0.04 2.88 2.83 3k43A1 ASN 129 HB3 -0.08 0.10 -0.12 -0.04 2.79 2.64 3k43A1 ASN 129 HD21 -0.10 -0.09 -0.15 -0.04 7.03 6.64 3k43A1 ASN 129 HD22 -0.13 0.30 -0.19 -0.04 7.74 7.69 3k43A1 PRO 130 HA -0.40 0.10 0.68 -0.51 4.44 4.31 3k43A1 PRO 130 HB2 -0.48 -0.01 -0.12 -0.04 2.28 1.63 3k43A1 PRO 130 HB3 -0.47 -0.00 0.00 -0.04 2.02 1.51 3k43A1 PRO 130 HG2 -0.14 0.05 0.01 -0.04 2.03 1.91 3k43A1 PRO 130 HG3 -0.11 -0.00 -0.02 -0.04 2.03 1.86 3k43A1 PRO 130 HD2 -0.09 0.11 0.16 -0.04 3.68 3.82 3k43A1 PRO 130 HD3 -0.08 0.11 0.07 -0.04 3.65 3.71 3k43A1 VAL 131 H -0.50 0.87 0.37 -0.55 8.24 8.43 3k43A1 VAL 131 HA -0.21 0.14 0.73 -0.75 4.13 4.03 3k43A1 VAL 131 HB -0.34 -0.04 0.04 -0.04 2.12 1.73 3k43A1 VAL 131 HG13 -0.21 -0.01 -0.11 -0.04 0.97 0.60 3k43A1 VAL 131 HG23 -0.19 -0.01 -0.18 -0.04 0.95 0.53 3k43A1 SER 132 H -0.45 0.25 0.21 -0.55 8.46 7.93 3k43A1 SER 132 HA -0.25 0.11 0.79 -0.75 4.49 4.39 3k43A1 SER 132 HB2 -0.24 0.03 0.06 -0.04 3.95 3.76 3k43A1 SER 132 HB3 -0.25 0.02 -0.12 -0.04 3.93 3.54 3k43A1 GLU 133 H -0.24 0.11 0.03 -0.55 8.60 7.96 3k43A1 GLU 133 HA -0.47 0.28 0.87 -0.75 4.29 4.21 3k43A1 GLU 133 HB2 -0.09 0.01 0.07 -0.04 2.09 2.04 3k43A1 GLU 133 HB3 -0.04 0.03 0.06 -0.04 1.99 2.00 3k43A1 GLU 133 HG2 -0.28 0.02 -0.08 -0.04 2.34 1.96 3k43A1 GLU 133 HG3 -0.46 0.01 -0.28 -0.04 2.34 1.57 3k43A1 CYS 141 HA 0.25 -0.00 0.14 -0.75 4.58 4.22 3k43A1 CYS 141 HB2 0.02 0.01 0.00 -0.04 2.97 2.97 3k43A1 CYS 141 HB3 0.03 0.03 0.11 -0.04 2.97 3.11 3k43A1 PHE 142 H 0.11 0.30 -0.22 -0.55 8.34 7.98 3k43A1 PHE 142 HA 0.09 0.07 0.63 -0.75 4.62 4.66 3k43A1 PHE 142 HB2 -0.03 0.04 -0.42 -0.04 3.15 2.70 3k43A1 PHE 142 HB3 -0.10 -0.01 -0.05 -0.04 3.06 2.87 3k43A1 PHE 142 HD2 -0.02 0.00 -0.10 -0.04 7.28 7.12 3k43A1 PHE 142 HE2 -0.04 -0.02 -0.09 -0.04 7.38 7.19 3k43A1 PHE 142 HZ -0.07 -0.03 -0.07 -0.04 7.32 7.11 3k43A1 TYR 143 H 0.56 0.39 0.16 -0.55 8.29 8.85 3k43A1 TYR 143 HA -0.21 0.22 1.04 -0.75 4.56 4.85 3k43A1 TYR 143 HB2 0.27 0.23 0.32 -0.04 3.06 3.84 3k43A1 TYR 143 HB3 0.06 -0.07 0.02 -0.04 2.98 2.95 3k43A1 TYR 143 HD2 0.16 0.01 -0.02 -0.04 7.15 7.27 3k43A1 TYR 143 HE2 0.19 -0.01 -0.02 -0.04 6.85 6.97 3k43A1 LEU 144 H -0.61 0.49 0.22 -0.55 8.37 7.92 3k43A1 LEU 144 HA -0.21 0.28 1.01 -0.75 4.35 4.68 3k43A1 LEU 144 HB2 -0.97 0.03 0.03 -0.04 1.64 0.69 3k43A1 LEU 144 HB3 -0.58 -0.16 0.25 -0.04 1.64 1.12 3k43A1 LEU 144 HG -0.29 -0.01 -0.13 -0.04 1.64 1.18 3k43A1 LEU 144 HD13 -0.13 0.03 0.03 -0.04 0.93 0.82 3k43A1 LEU 144 HD23 -0.35 -0.01 -0.03 -0.04 0.89 0.46 3k43A1 PHE 145 H -0.01 0.82 0.55 -0.55 8.34 9.14 3k43A1 PHE 145 HA -0.27 0.09 1.05 -0.75 4.62 4.73 3k43A1 PHE 145 HB2 -0.18 -0.04 -0.06 -0.04 3.15 2.84 3k43A1 PHE 145 HB3 -0.38 0.04 -0.01 -0.04 3.06 2.66 3k43A1 PHE 145 HD2 -0.25 0.06 -0.26 -0.04 7.28 6.78 3k43A1 PHE 145 HE2 -0.35 0.01 -0.14 -0.04 7.38 6.85 3k43A1 PHE 145 HZ 0.10 -0.02 -0.17 -0.04 7.32 7.19 3k43A1 GLU 146 H -0.14 0.58 0.38 -0.55 8.60 8.87 3k43A1 GLU 146 HA -0.03 0.21 0.87 -0.75 4.29 4.58 3k43A1 GLU 146 HB2 -0.04 0.05 0.18 -0.04 2.09 2.23 3k43A1 GLU 146 HB3 -0.09 -0.05 -0.07 -0.04 1.99 1.74 3k43A1 GLU 146 HG2 -0.14 0.05 -0.03 -0.04 2.34 2.18 3k43A1 GLU 146 HG3 -0.08 0.08 -0.11 -0.04 2.34 2.18 3k43A1 MET 147 H 0.01 0.59 0.42 -0.55 8.47 8.95 3k43A1 MET 147 HA 0.06 0.35 0.30 -0.75 4.52 4.47 3k43A1 MET 147 HB2 0.05 0.02 -0.02 -0.04 2.15 2.15 3k43A1 MET 147 HB3 0.18 0.01 -0.14 -0.04 2.03 2.04 3k43A1 MET 147 HG2 -0.00 -0.06 -0.30 -0.04 2.63 2.22 3k43A1 MET 147 HG3 -0.00 0.01 -0.39 -0.04 2.56 2.13 3k43A1 MET 147 HE3 -0.20 0.00 -0.07 -0.04 2.10 1.79 3k43A1 ASP 148 H 0.07 0.85 0.33 -0.55 8.40 9.09 3k43A1 ASP 148 HA 0.05 0.23 1.00 -0.75 4.63 5.16 3k43A1 ASP 148 HB2 0.07 -0.03 -0.03 -0.04 2.71 2.68 3k43A1 ASP 148 HB3 0.06 -0.05 -0.10 -0.04 2.70 2.57 3k43A1 SER 149 H 0.05 0.69 0.20 -0.55 8.46 8.86 3k43A1 SER 149 HA 0.05 0.18 0.32 -0.75 4.49 4.29 3k43A1 SER 149 HB2 0.04 0.13 -0.16 -0.04 3.95 3.93 3k43A1 SER 149 HB3 0.05 -0.08 -0.13 -0.04 3.93 3.73 3k43A1 SER 150 H 0.03 0.52 0.33 -0.55 8.46 8.79 3k43A1 SER 150 HA -0.00 -0.13 0.33 -0.75 4.49 3.93 3k43A1 SER 150 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.93 3k43A1 SER 150 HB3 -0.02 0.06 0.09 -0.04 3.93 4.01 3k43A1 LEU 151 H 0.02 0.10 -0.37 -0.55 8.37 7.57 3k43A1 LEU 151 HA -0.00 0.13 0.42 -0.75 4.35 4.14 3k43A1 LEU 151 HB2 0.03 -0.03 -0.05 -0.04 1.64 1.55 3k43A1 LEU 151 HB3 0.01 0.09 -0.03 -0.04 1.64 1.67 3k43A1 LEU 151 HG 0.02 -0.07 0.08 -0.04 1.64 1.63 3k43A1 LEU 151 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 3k43A1 LEU 151 HD23 -0.01 0.05 0.05 -0.04 0.89 0.93 3k43A1 ALA 152 H 0.03 0.34 -0.50 -0.55 8.40 7.72 3k43A1 ALA 152 HA 0.00 0.15 0.40 -0.75 4.34 4.14 3k43A1 ALA 152 HB3 0.07 -0.02 -0.29 -0.04 1.41 1.13 3k43A1 CYS 153 H -0.00 0.37 -0.69 -0.55 8.50 7.63 3k43A1 CYS 153 HA -0.01 0.04 0.69 -0.75 4.58 4.54 3k43A1 CYS 153 HB2 -0.02 0.31 0.10 -0.04 2.97 3.32 3k43A1 CYS 153 HB3 -0.02 -0.09 0.00 -0.04 2.97 2.82 3k43A1 SER 154 H -0.03 0.06 0.10 -0.55 8.46 8.05 3k43A1 SER 154 HA -0.03 0.18 0.47 -0.75 4.49 4.35 3k43A1 SER 154 HB2 -0.05 -0.06 0.06 -0.04 3.95 3.86 3k43A1 SER 154 HB3 -0.06 0.13 -0.21 -0.04 3.93 3.75