============================================================================= 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 21 1.000 25.291 72.602 -11.205 -99.200 -91.000 PHE 25 1.000 28.585 64.879 -18.864 -99.200 -91.000 TYR 36 0.840 15.098 54.577 -29.065 -99.200 -91.000 TYR 38 0.840 18.749 56.704 -23.957 -99.200 -91.000 PHE 40 1.000 23.380 63.309 -16.493 -99.200 -91.000 HIS 49 0.900 11.989 69.468 -30.456 -99.200 -91.000 PHE 71 1.000 16.594 71.127 -14.584 -99.200 -91.000 PHE 77 1.000 19.577 59.140 -2.350 -99.200 -91.000 TRP 82 1.040 28.508 54.063 -4.656 -99.200 -91.000 TRP6 82 1.020 26.385 54.866 -3.977 -99.200 -91.000 TYR 87 0.840 18.445 64.917 -13.432 -99.200 -91.000 TYR 93 0.840 8.299 53.393 -18.973 -99.200 -91.000 HIS 96 0.900 6.410 49.113 -23.625 -99.200 -91.000 HIS 113 0.900 44.355 58.882 -13.088 -99.200 -91.000 PHE 119 1.000 25.115 59.948 -20.346 -99.200 -91.000 PHE 133 1.000 16.822 51.322 -12.388 -99.200 -91.000 TYR 134 0.840 14.079 54.810 -19.869 -99.200 -91.000 PHE 136 1.000 20.208 56.908 -18.821 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k43B1 THR 5 HA -0.40 0.27 0.22 -0.75 4.39 3.73 3k43B1 THR 5 HB -0.09 -0.02 0.08 -0.04 4.32 4.25 3k43B1 THR 5 HG23 0.01 0.03 -0.07 -0.04 1.22 1.16 3k43B1 CYS 6 H -0.18 0.03 0.10 -0.55 8.50 7.90 3k43B1 CYS 6 HA 0.20 0.18 0.46 -0.75 4.58 4.67 3k43B1 CYS 6 HB2 0.03 -0.03 0.07 -0.04 2.97 2.99 3k43B1 CYS 6 HB3 0.11 -0.02 -0.10 -0.04 2.97 2.92 3k43B1 ASP 7 H 0.13 0.65 0.34 -0.55 8.40 8.97 3k43B1 ASP 7 HA 0.05 0.09 0.86 -0.75 4.63 4.88 3k43B1 ASP 7 HB2 0.04 -0.04 0.22 -0.04 2.71 2.89 3k43B1 ASP 7 HB3 0.03 0.05 0.07 -0.04 2.70 2.80 3k43B1 LEU 8 H 0.04 0.13 0.07 -0.55 8.37 8.05 3k43B1 LEU 8 HA 0.04 0.29 0.52 -0.75 4.35 4.44 3k43B1 LEU 8 HB2 0.02 0.01 0.05 -0.04 1.64 1.68 3k43B1 LEU 8 HB3 0.00 -0.07 -0.02 -0.04 1.64 1.51 3k43B1 LEU 8 HG 0.03 0.05 -0.08 -0.04 1.64 1.59 3k43B1 LEU 8 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.74 3k43B1 LEU 8 HD23 -0.01 0.00 -0.18 -0.04 0.89 0.66 3k43B1 VAL 9 H 0.03 0.45 0.21 -0.55 8.24 8.38 3k43B1 VAL 9 HA 0.03 0.18 0.63 -0.75 4.13 4.22 3k43B1 VAL 9 HB 0.06 -0.05 0.05 -0.04 2.12 2.14 3k43B1 VAL 9 HG13 0.05 -0.01 0.11 -0.04 0.97 1.08 3k43B1 VAL 9 HG23 0.06 0.05 -0.16 -0.04 0.95 0.86 3k43B1 GLY 10 H 0.02 0.05 -0.95 -0.55 8.43 7.00 3k43B1 GLY 10 HA2 0.03 0.14 0.56 -0.51 4.01 4.23 3k43B1 GLY 10 HA3 0.02 0.09 -0.76 -0.51 4.01 2.84 3k43B1 SER 16 HA 0.01 -0.03 0.32 -0.75 4.49 4.03 3k43B1 SER 16 HB2 0.01 0.10 0.16 -0.04 3.95 4.17 3k43B1 SER 16 HB3 -0.01 -0.01 0.15 -0.04 3.93 4.02 3k43B1 GLU 17 H 0.01 0.18 0.15 -0.55 8.60 8.38 3k43B1 GLU 17 HA 0.00 0.12 0.45 -0.75 4.29 4.11 3k43B1 GLU 17 HB2 0.00 -0.02 0.14 -0.04 2.09 2.17 3k43B1 GLU 17 HB3 0.00 0.04 0.05 -0.04 1.99 2.04 3k43B1 GLU 17 HG2 0.01 -0.01 0.09 -0.04 2.34 2.39 3k43B1 GLU 17 HG3 0.00 0.03 0.06 -0.04 2.34 2.40 3k43B1 LYS 18 H -0.00 0.07 -0.17 -0.55 8.42 7.77 3k43B1 LYS 18 HA -0.01 0.11 0.43 -0.75 4.32 4.10 3k43B1 LYS 18 HB2 0.00 0.02 0.11 -0.04 1.87 1.96 3k43B1 LYS 18 HB3 -0.00 -0.04 0.11 -0.04 1.79 1.82 3k43B1 LYS 18 HG2 -0.01 0.04 -0.09 -0.04 1.46 1.36 3k43B1 LYS 18 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 3k43B1 LYS 18 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 3k43B1 LYS 18 HD3 0.00 0.00 0.03 -0.04 1.68 1.68 3k43B1 LYS 18 HE2 0.03 -0.06 0.05 -0.04 2.99 2.96 3k43B1 LYS 18 HE3 0.06 0.02 0.04 -0.04 2.99 3.06 3k43B1 GLN 19 H -0.03 0.13 -0.11 -0.55 8.47 7.92 3k43B1 GLN 19 HA -0.07 0.11 0.43 -0.75 4.36 4.07 3k43B1 GLN 19 HB2 -0.05 0.13 0.08 -0.04 2.15 2.27 3k43B1 GLN 19 HB3 -0.08 -0.03 0.03 -0.04 2.02 1.90 3k43B1 GLN 19 HG2 -0.26 0.44 0.21 -0.04 2.40 2.75 3k43B1 GLN 19 HG3 -0.11 -0.10 0.11 -0.04 2.39 2.25 3k43B1 GLN 19 HE21 -0.06 0.01 -0.04 -0.04 6.97 6.85 3k43B1 GLN 19 HE22 -0.05 0.07 0.01 -0.04 7.69 7.68 3k43B1 LEU 20 H -0.01 0.34 -0.36 -0.55 8.37 7.80 3k43B1 LEU 20 HA 0.02 0.05 0.43 -0.75 4.35 4.09 3k43B1 LEU 20 HB2 0.00 0.09 0.19 -0.04 1.64 1.88 3k43B1 LEU 20 HB3 0.01 -0.02 -0.00 -0.04 1.64 1.59 3k43B1 LEU 20 HG 0.01 0.13 0.03 -0.04 1.64 1.77 3k43B1 LEU 20 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 3k43B1 LEU 20 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 3k43B1 ALA 21 H -0.00 0.50 -0.09 -0.55 8.40 8.26 3k43B1 ALA 21 HA -0.00 0.03 0.49 -0.75 4.34 4.10 3k43B1 ALA 21 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 3k43B1 LEU 22 H -0.01 0.42 -0.23 -0.55 8.37 8.01 3k43B1 LEU 22 HA -0.00 0.04 0.34 -0.75 4.35 3.97 3k43B1 LEU 22 HB2 -0.02 0.13 0.11 -0.04 1.64 1.82 3k43B1 LEU 22 HB3 -0.00 -0.04 -0.10 -0.04 1.64 1.46 3k43B1 LEU 22 HG -0.03 0.30 0.02 -0.04 1.64 1.89 3k43B1 LEU 22 HD13 -0.05 -0.05 -0.23 -0.04 0.93 0.56 3k43B1 LEU 22 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.74 3k43B1 LEU 23 H 0.03 0.47 -0.28 -0.55 8.37 8.04 3k43B1 LEU 23 HA 0.12 0.00 0.38 -0.75 4.35 4.10 3k43B1 LEU 23 HB2 0.06 0.13 0.19 -0.04 1.64 1.98 3k43B1 LEU 23 HB3 0.13 0.00 -0.06 -0.04 1.64 1.68 3k43B1 LEU 23 HG 0.10 -0.06 -0.03 -0.04 1.64 1.62 3k43B1 LEU 23 HD13 0.05 0.03 -0.12 -0.04 0.93 0.84 3k43B1 LEU 23 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 3k43B1 LYS 24 H 0.03 0.42 -0.19 -0.55 8.42 8.13 3k43B1 LYS 24 HA -0.04 0.02 0.48 -0.75 4.32 4.03 3k43B1 LYS 24 HB2 -0.01 0.15 0.18 -0.04 1.87 2.15 3k43B1 LYS 24 HB3 -0.03 -0.05 0.05 -0.04 1.79 1.71 3k43B1 LYS 24 HG2 0.00 -0.04 0.05 -0.04 1.46 1.43 3k43B1 LYS 24 HG3 0.02 0.11 0.09 -0.04 1.46 1.64 3k43B1 LYS 24 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 3k43B1 LYS 24 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 3k43B1 LYS 24 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 3k43B1 LYS 24 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 3k43B1 ARG 25 H -0.01 0.48 -0.19 -0.55 8.46 8.19 3k43B1 ARG 25 HA -0.04 0.00 0.41 -0.75 4.34 3.96 3k43B1 ARG 25 HB2 -0.02 -0.00 0.08 -0.04 1.90 1.92 3k43B1 ARG 25 HB3 -0.00 0.14 0.08 -0.04 1.80 1.98 3k43B1 ARG 25 HG2 -0.01 -0.03 0.00 -0.04 1.67 1.59 3k43B1 ARG 25 HG3 -0.02 -0.06 0.08 -0.04 1.67 1.63 3k43B1 ARG 25 HD2 -0.02 -0.08 -0.03 -0.04 3.22 3.05 3k43B1 ARG 25 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 3k43B1 LEU 26 H -0.00 0.29 -0.73 -0.55 8.37 7.38 3k43B1 LEU 26 HA 0.00 0.11 0.72 -0.75 4.35 4.43 3k43B1 LEU 26 HB2 0.13 0.19 0.07 -0.04 1.64 1.99 3k43B1 LEU 26 HB3 0.27 -0.07 -0.03 -0.04 1.64 1.77 3k43B1 LEU 26 HG 0.10 -0.07 -0.03 -0.04 1.64 1.60 3k43B1 LEU 26 HD13 0.05 0.04 -0.23 -0.04 0.93 0.75 3k43B1 LEU 26 HD23 0.12 -0.02 -0.12 -0.04 0.89 0.83 3k43B1 THR 27 H -0.30 0.42 -0.23 -0.55 8.28 7.62 3k43B1 THR 27 HA -2.52 0.01 0.37 -0.75 4.39 1.49 3k43B1 THR 27 HB -0.34 0.06 0.09 -0.04 4.32 4.08 3k43B1 THR 27 HG23 -0.48 -0.03 -0.01 -0.04 1.22 0.66 3k43B1 PRO 28 HA -0.10 0.03 0.38 -0.51 4.44 4.23 3k43B1 PRO 28 HB2 -0.03 0.04 -0.05 -0.04 2.28 2.20 3k43B1 PRO 28 HB3 -0.04 -0.03 0.08 -0.04 2.02 1.99 3k43B1 PRO 28 HG2 -0.06 0.07 0.02 -0.04 2.03 2.02 3k43B1 PRO 28 HG3 -0.09 -0.01 0.02 -0.04 2.03 1.91 3k43B1 PRO 28 HD2 -0.12 0.18 -0.37 -0.04 3.68 3.33 3k43B1 PRO 28 HD3 -0.19 0.15 -0.05 -0.04 3.65 3.52 3k43B1 LEU 29 H -0.03 0.61 -0.43 -0.55 8.37 7.97 3k43B1 LEU 29 HA 0.11 0.11 0.78 -0.75 4.35 4.60 3k43B1 LEU 29 HB2 0.19 0.11 -0.00 -0.04 1.64 1.90 3k43B1 LEU 29 HB3 0.25 -0.09 0.04 -0.04 1.64 1.80 3k43B1 LEU 29 HG 0.07 0.04 -0.03 -0.04 1.64 1.68 3k43B1 LEU 29 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.90 3k43B1 LEU 29 HD23 0.15 0.03 -0.13 -0.04 0.89 0.89 3k43B1 PHE 30 H 0.12 0.45 -0.03 -0.55 8.34 8.33 3k43B1 PHE 30 HA -0.07 0.14 0.40 -0.75 4.62 4.33 3k43B1 PHE 30 HB2 -0.05 0.04 0.16 -0.04 3.15 3.27 3k43B1 PHE 30 HB3 -0.08 -0.03 -0.01 -0.04 3.06 2.90 3k43B1 PHE 30 HD2 -0.05 -0.07 -0.01 -0.04 7.28 7.11 3k43B1 PHE 30 HE2 -0.03 -0.05 -0.14 -0.04 7.38 7.13 3k43B1 PHE 30 HZ -0.02 0.02 -0.08 -0.04 7.32 7.20 3k43B1 GLN 31 H 0.07 0.11 -0.24 -0.55 8.47 7.86 3k43B1 GLN 31 HA -0.02 0.22 0.76 -0.75 4.36 4.57 3k43B1 GLN 31 HB2 -0.00 -0.00 0.04 -0.04 2.15 2.13 3k43B1 GLN 31 HB3 -0.03 -0.03 0.14 -0.04 2.02 2.06 3k43B1 GLN 31 HG2 0.04 -0.01 -0.06 -0.04 2.40 2.32 3k43B1 GLN 31 HG3 -0.00 -0.04 -0.00 -0.04 2.39 2.31 3k43B1 GLN 31 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.87 3k43B1 GLN 31 HE22 -0.03 -0.04 0.02 -0.04 7.69 7.60 3k43B1 LYS 32 H -0.01 0.48 -0.29 -0.55 8.42 8.05 3k43B1 LYS 32 HA -0.18 0.06 0.68 -0.75 4.32 4.12 3k43B1 LYS 32 HB2 -0.08 0.12 0.06 -0.04 1.87 1.92 3k43B1 LYS 32 HB3 -0.54 -0.06 0.04 -0.04 1.79 1.19 3k43B1 LYS 32 HG2 -0.09 -0.03 0.00 -0.04 1.46 1.30 3k43B1 LYS 32 HG3 -0.02 -0.00 -0.02 -0.04 1.46 1.39 3k43B1 LYS 32 HD2 0.19 -0.00 0.02 -0.04 1.69 1.85 3k43B1 LYS 32 HD3 0.06 -0.05 -0.02 -0.04 1.68 1.63 3k43B1 LYS 32 HE2 0.03 0.19 0.03 -0.04 2.99 3.20 3k43B1 LYS 32 HE3 0.09 -0.08 -0.08 -0.04 2.99 2.87 3k43B1 SER 33 H -0.43 0.18 0.19 -0.55 8.46 7.86 3k43B1 SER 33 HA -0.27 0.27 0.96 -0.75 4.49 4.70 3k43B1 SER 33 HB2 -0.15 0.07 -0.16 -0.04 3.95 3.66 3k43B1 SER 33 HB3 -0.17 -0.09 0.03 -0.04 3.93 3.67 3k43B1 PHE 34 H -0.09 0.80 0.35 -0.55 8.34 8.84 3k43B1 PHE 34 HA -0.02 0.15 1.06 -0.75 4.62 5.04 3k43B1 PHE 34 HB2 -0.65 -0.02 0.08 -0.04 3.15 2.52 3k43B1 PHE 34 HB3 -0.27 -0.04 0.03 -0.04 3.06 2.74 3k43B1 PHE 34 HD2 -0.13 0.07 -0.10 -0.04 7.28 7.08 3k43B1 PHE 34 HE2 -0.03 0.03 -0.20 -0.04 7.38 7.14 3k43B1 PHE 34 HZ 0.02 0.02 -0.10 -0.04 7.32 7.22 3k43B1 GLU 35 H 0.26 0.26 0.27 -0.55 8.60 8.84 3k43B1 GLU 35 HA 0.31 0.46 1.02 -0.75 4.29 5.33 3k43B1 GLU 35 HB2 0.09 0.03 -0.20 -0.04 2.09 1.97 3k43B1 GLU 35 HB3 0.13 -0.03 0.01 -0.04 1.99 2.06 3k43B1 GLU 35 HG2 0.17 0.02 -0.10 -0.04 2.34 2.39 3k43B1 GLU 35 HG3 0.09 -0.01 -0.10 -0.04 2.34 2.28 3k43B1 SER 36 H 0.40 0.38 0.30 -0.55 8.46 9.00 3k43B1 SER 36 HA 0.21 0.10 0.71 -0.75 4.49 4.76 3k43B1 SER 36 HB2 0.18 0.32 -0.03 -0.04 3.95 4.38 3k43B1 SER 36 HB3 0.17 -0.10 0.05 -0.04 3.93 4.00 3k43B1 THR 37 H 0.14 0.22 0.23 -0.55 8.28 8.32 3k43B1 THR 37 HA 0.22 0.29 1.31 -0.75 4.39 5.45 3k43B1 THR 37 HB 0.09 -0.01 0.15 -0.04 4.32 4.51 3k43B1 THR 37 HG23 0.08 0.02 -0.17 -0.04 1.22 1.11 3k43B1 VAL 38 H 0.25 0.61 0.48 -0.55 8.24 9.02 3k43B1 VAL 38 HA 0.10 0.22 1.01 -0.75 4.13 4.70 3k43B1 VAL 38 HB 0.08 -0.11 0.10 -0.04 2.12 2.15 3k43B1 VAL 38 HG13 0.05 0.04 -0.18 -0.04 0.97 0.84 3k43B1 VAL 38 HG23 0.28 0.01 0.10 -0.04 0.95 1.30 3k43B1 GLY 39 H 0.07 0.10 0.15 -0.55 8.43 8.21 3k43B1 GLY 39 HA2 0.07 -0.02 0.42 -0.51 4.01 3.97 3k43B1 GLY 39 HA3 0.13 0.16 0.65 -0.51 4.01 4.43 3k43B1 GLN 40 H 0.05 0.15 0.10 -0.55 8.47 8.22 3k43B1 GLN 40 HA 0.03 0.23 0.90 -0.75 4.36 4.77 3k43B1 GLN 40 HB2 0.02 -0.00 0.08 -0.04 2.15 2.21 3k43B1 GLN 40 HB3 0.02 0.01 -0.04 -0.04 2.02 1.97 3k43B1 GLN 40 HG2 0.02 0.13 -0.09 -0.04 2.40 2.43 3k43B1 GLN 40 HG3 0.02 0.02 -0.02 -0.04 2.39 2.37 3k43B1 GLN 40 HE21 0.03 -0.04 0.06 -0.04 6.97 6.98 3k43B1 GLN 40 HE22 0.03 0.08 0.05 -0.04 7.69 7.80 3k43B1 SER 41 H 0.01 0.11 0.06 -0.55 8.46 8.09 3k43B1 SER 41 HA -0.01 0.07 0.27 -0.75 4.49 4.07 3k43B1 SER 41 HB2 0.01 0.00 0.04 -0.04 3.95 3.96 3k43B1 SER 41 HB3 -0.00 0.03 0.05 -0.04 3.93 3.97 3k43B1 PRO 42 HA -0.01 0.04 0.42 -0.51 4.44 4.38 3k43B1 PRO 42 HB2 -0.01 0.02 0.02 -0.04 2.28 2.27 3k43B1 PRO 42 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 3k43B1 PRO 42 HG2 0.01 -0.14 0.21 -0.04 2.03 2.07 3k43B1 PRO 42 HG3 0.01 0.08 0.12 -0.04 2.03 2.20 3k43B1 PRO 42 HD2 0.02 0.14 0.41 -0.04 3.68 4.20 3k43B1 PRO 42 HD3 0.01 0.11 0.17 -0.04 3.65 3.90 3k43B1 ASP 43 H 0.01 0.21 0.08 -0.55 8.40 8.15 3k43B1 ASP 43 HA -0.13 0.01 0.41 -0.75 4.63 4.16 3k43B1 ASP 43 HB2 0.20 -0.04 0.15 -0.04 2.71 2.98 3k43B1 ASP 43 HB3 0.06 0.00 0.13 -0.04 2.70 2.86 3k43B1 MET 44 H -0.14 0.50 0.39 -0.55 8.47 8.67 3k43B1 MET 44 HA 0.07 0.23 0.75 -0.75 4.52 4.81 3k43B1 MET 44 HB2 -0.05 -0.10 -0.00 -0.04 2.15 1.96 3k43B1 MET 44 HB3 0.03 0.12 -0.06 -0.04 2.03 2.08 3k43B1 MET 44 HG2 0.02 -0.06 -0.89 -0.04 2.63 1.66 3k43B1 MET 44 HG3 -0.02 0.05 -0.42 -0.04 2.56 2.14 3k43B1 MET 44 HE3 0.00 -0.00 -0.06 -0.04 2.10 2.00 3k43B1 TYR 45 H 0.23 0.65 0.41 -0.55 8.29 9.02 3k43B1 TYR 45 HA -0.03 0.25 1.13 -0.75 4.56 5.15 3k43B1 TYR 45 HB2 0.15 -0.09 0.11 -0.04 3.06 3.19 3k43B1 TYR 45 HB3 -0.30 0.03 -0.03 -0.04 2.98 2.63 3k43B1 TYR 45 HD2 -0.00 0.04 -0.24 -0.04 7.15 6.91 3k43B1 TYR 45 HE2 0.04 0.03 -0.10 -0.04 6.85 6.78 3k43B1 SER 46 H -0.01 0.59 0.37 -0.55 8.46 8.86 3k43B1 SER 46 HA 0.16 0.19 0.99 -0.75 4.49 5.08 3k43B1 SER 46 HB2 0.06 0.00 0.00 -0.04 3.95 3.97 3k43B1 SER 46 HB3 0.02 -0.00 0.15 -0.04 3.93 4.06 3k43B1 TYR 47 H 0.40 0.75 0.38 -0.55 8.29 9.27 3k43B1 TYR 47 HA 0.19 0.29 1.22 -0.75 4.56 5.51 3k43B1 TYR 47 HB2 0.38 0.03 0.18 -0.04 3.06 3.61 3k43B1 TYR 47 HB3 0.30 0.02 -0.06 -0.04 2.98 3.20 3k43B1 TYR 47 HD2 0.26 0.11 -0.10 -0.04 7.15 7.38 3k43B1 TYR 47 HE2 0.22 -0.05 -0.07 -0.04 6.85 6.91 3k43B1 VAL 48 H 0.15 0.54 0.30 -0.55 8.24 8.69 3k43B1 VAL 48 HA 0.13 0.37 1.23 -0.75 4.13 5.10 3k43B1 VAL 48 HB 0.05 -0.07 0.12 -0.04 2.12 2.17 3k43B1 VAL 48 HG13 -0.00 0.03 -0.10 -0.04 0.97 0.86 3k43B1 VAL 48 HG23 0.06 -0.02 -0.15 -0.04 0.95 0.80 3k43B1 PHE 49 H -0.06 0.83 0.36 -0.55 8.34 8.92 3k43B1 PHE 49 HA -0.06 0.23 1.11 -0.75 4.62 5.14 3k43B1 PHE 49 HB2 -0.37 -0.07 -0.18 -0.04 3.15 2.49 3k43B1 PHE 49 HB3 -1.20 -0.04 -0.01 -0.04 3.06 1.77 3k43B1 PHE 49 HD2 -0.37 0.00 -0.10 -0.04 7.28 6.76 3k43B1 PHE 49 HE2 -0.21 -0.03 -0.20 -0.04 7.38 6.90 3k43B1 PHE 49 HZ -0.11 -0.03 -0.21 -0.04 7.32 6.93 3k43B1 ARG 50 H -0.24 0.69 0.36 -0.55 8.46 8.71 3k43B1 ARG 50 HA -0.36 0.17 0.78 -0.75 4.34 4.18 3k43B1 ARG 50 HB2 -0.15 0.13 -0.12 -0.04 1.90 1.72 3k43B1 ARG 50 HB3 -0.20 0.06 -0.06 -0.04 1.80 1.56 3k43B1 ARG 50 HG2 -0.16 0.03 0.02 -0.04 1.67 1.52 3k43B1 ARG 50 HG3 -0.10 -0.15 -0.34 -0.04 1.67 1.04 3k43B1 ARG 50 HD2 -0.10 -0.11 -0.10 -0.04 3.22 2.87 3k43B1 ARG 50 HD3 -0.10 0.24 -0.34 -0.04 3.22 2.98 3k43B1 VAL 51 H -0.21 0.38 0.05 -0.55 8.24 7.91 3k43B1 VAL 51 HA -0.07 0.07 0.82 -0.75 4.13 4.19 3k43B1 VAL 51 HB 0.12 0.06 -0.09 -0.04 2.12 2.17 3k43B1 VAL 51 HG13 0.15 0.00 -0.17 -0.04 0.97 0.91 3k43B1 VAL 51 HG23 -0.05 -0.00 -0.17 -0.04 0.95 0.68 3k43B1 CYS 52 H -0.02 0.16 0.11 -0.55 8.50 8.20 3k43B1 CYS 52 HA -0.60 -0.03 0.21 -0.75 4.58 3.40 3k43B1 CYS 52 HB2 -1.44 0.24 0.01 -0.04 2.97 1.75 3k43B1 CYS 52 HB3 -0.66 -0.19 0.22 -0.04 2.97 2.30 3k43B1 ARG 53 H -0.52 0.16 -0.54 -0.55 8.46 7.01 3k43B1 ARG 53 HA -0.64 0.12 0.64 -0.75 4.34 3.70 3k43B1 ARG 53 HB2 -0.25 0.06 -0.12 -0.04 1.90 1.54 3k43B1 ARG 53 HB3 -0.20 -0.05 0.00 -0.04 1.80 1.51 3k43B1 ARG 53 HG2 -0.48 0.05 -0.51 -0.04 1.67 0.68 3k43B1 ARG 53 HG3 -0.16 0.13 -0.11 -0.04 1.67 1.49 3k43B1 ARG 53 HD2 -0.17 -0.09 0.02 -0.04 3.22 2.94 3k43B1 ARG 53 HD3 -0.36 0.14 0.16 -0.04 3.22 3.13 3k43B1 GLU 54 H -0.09 0.12 0.06 -0.55 8.60 8.14 3k43B1 GLU 54 HA 0.22 0.09 0.41 -0.75 4.29 4.25 3k43B1 GLU 54 HB2 0.08 -0.04 0.11 -0.04 2.09 2.20 3k43B1 GLU 54 HB3 -0.01 0.05 0.11 -0.04 1.99 2.10 3k43B1 GLU 54 HG2 -0.00 0.04 -0.05 -0.04 2.34 2.29 3k43B1 GLU 54 HG3 -0.00 0.08 -0.28 -0.04 2.34 2.10 3k43B1 ALA 55 H 0.04 0.45 0.26 -0.55 8.40 8.61 3k43B1 ALA 55 HA -0.03 0.23 0.72 -0.75 4.34 4.50 3k43B1 ALA 55 HB3 0.01 -0.03 -0.29 -0.04 1.41 1.06 3k43B1 GLY 56 H -0.01 0.05 0.06 -0.55 8.43 7.99 3k43B1 GLY 56 HA2 -0.02 0.13 0.64 -0.51 4.01 4.25 3k43B1 GLY 56 HA3 -0.02 -0.04 0.32 -0.51 4.01 3.76 3k43B1 GLN 57 H -0.08 0.05 0.16 -0.55 8.47 8.06 3k43B1 GLN 57 HA -0.16 0.26 0.72 -0.75 4.36 4.43 3k43B1 GLN 57 HB2 -0.36 -0.04 0.06 -0.04 2.15 1.77 3k43B1 GLN 57 HB3 -0.44 0.05 0.02 -0.04 2.02 1.60 3k43B1 GLN 57 HG2 -0.08 -0.01 -0.09 -0.04 2.40 2.17 3k43B1 GLN 57 HG3 -0.10 0.01 -0.03 -0.04 2.39 2.24 3k43B1 GLN 57 HE21 -0.06 0.02 -0.08 -0.04 6.97 6.81 3k43B1 GLN 57 HE22 -0.05 -0.01 -0.09 -0.04 7.69 7.50 3k43B1 HIS 58 H -0.05 -0.13 0.11 -0.55 8.41 7.80 3k43B1 HIS 58 HA -0.01 0.26 0.78 -0.75 4.63 4.91 3k43B1 HIS 58 HB2 -0.01 -0.03 0.00 -0.04 3.26 3.18 3k43B1 HIS 58 HB3 -0.01 0.04 0.12 -0.04 3.20 3.31 3k43B1 HIS 58 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.92 3k43B1 HIS 58 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 3k43B1 SER 59 H 0.00 -0.12 -0.12 -0.55 8.46 7.68 3k43B1 SER 59 HA 0.01 0.24 0.82 -0.75 4.49 4.80 3k43B1 SER 59 HB2 -0.01 -0.10 0.08 -0.04 3.95 3.89 3k43B1 SER 59 HB3 -0.02 0.07 -0.08 -0.04 3.93 3.86 3k43B1 SER 60 H -0.02 0.26 0.03 -0.55 8.46 8.18 3k43B1 SER 60 HA -0.04 0.06 0.55 -0.75 4.49 4.32 3k43B1 SER 60 HB2 -0.02 0.05 -0.03 -0.04 3.95 3.90 3k43B1 SER 60 HB3 -0.03 0.02 0.11 -0.04 3.93 3.99 3k43B1 GLY 61 H -0.06 0.18 0.17 -0.55 8.43 8.18 3k43B1 GLY 61 HA2 -0.40 0.07 0.26 -0.51 4.01 3.44 3k43B1 GLY 61 HA3 -0.29 0.20 0.69 -0.51 4.01 4.10 3k43B1 ALA 62 H -0.11 0.15 -0.16 -0.55 8.40 7.74 3k43B1 ALA 62 HA -0.19 0.17 0.57 -0.75 4.34 4.14 3k43B1 ALA 62 HB3 -0.04 -0.02 -0.05 -0.04 1.41 1.26 3k43B1 GLY 63 H -0.20 0.67 0.48 -0.55 8.43 8.83 3k43B1 GLY 63 HA2 0.07 0.29 0.78 -0.51 4.01 4.64 3k43B1 GLY 63 HA3 -0.70 -0.02 0.26 -0.51 4.01 3.04 3k43B1 LEU 64 H 0.05 0.24 0.21 -0.55 8.37 8.32 3k43B1 LEU 64 HA 0.17 0.45 0.89 -0.75 4.35 5.10 3k43B1 LEU 64 HB2 0.39 0.03 -0.26 -0.04 1.64 1.77 3k43B1 LEU 64 HB3 0.12 -0.14 0.02 -0.04 1.64 1.60 3k43B1 LEU 64 HG 0.05 0.11 -0.15 -0.04 1.64 1.61 3k43B1 LEU 64 HD13 -0.82 -0.01 -0.20 -0.04 0.93 -0.15 3k43B1 LEU 64 HD23 -0.06 0.00 -0.29 -0.04 0.89 0.50 3k43B1 VAL 65 H 0.08 0.68 0.29 -0.55 8.24 8.74 3k43B1 VAL 65 HA 0.02 0.15 1.24 -0.75 4.13 4.79 3k43B1 VAL 65 HB 0.01 0.01 0.02 -0.04 2.12 2.12 3k43B1 VAL 65 HG13 0.00 -0.05 -0.24 -0.04 0.97 0.64 3k43B1 VAL 65 HG23 0.03 0.02 -0.14 -0.04 0.95 0.81 3k43B1 GLN 66 H -0.02 0.66 0.38 -0.55 8.47 8.95 3k43B1 GLN 66 HA -0.34 0.23 0.96 -0.75 4.36 4.46 3k43B1 GLN 66 HB2 -0.02 0.01 -0.02 -0.04 2.15 2.07 3k43B1 GLN 66 HB3 -0.04 -0.03 0.15 -0.04 2.02 2.06 3k43B1 GLN 66 HG2 0.06 0.01 -0.37 -0.04 2.40 2.06 3k43B1 GLN 66 HG3 -0.61 -0.01 -0.08 -0.04 2.39 1.66 3k43B1 GLN 66 HE21 0.04 0.01 -0.10 -0.04 6.97 6.88 3k43B1 GLN 66 HE22 0.08 -0.01 -0.12 -0.04 7.69 7.59 3k43B1 ILE 67 H -0.12 0.72 0.33 -0.55 8.25 8.63 3k43B1 ILE 67 HA 0.02 0.34 1.00 -0.75 4.18 4.78 3k43B1 ILE 67 HB -0.00 -0.07 0.14 -0.04 1.89 1.92 3k43B1 ILE 67 HG12 0.03 0.00 -0.16 -0.04 1.49 1.33 3k43B1 ILE 67 HG13 0.00 -0.10 -0.40 -0.04 1.21 0.68 3k43B1 ILE 67 HG23 0.01 0.03 -0.28 -0.04 0.93 0.65 3k43B1 ILE 67 HD13 0.02 0.01 -0.10 -0.04 0.88 0.77 3k43B1 GLN 68 H 0.02 0.73 0.17 -0.55 8.47 8.84 3k43B1 GLN 68 HA -0.54 0.12 0.62 -0.75 4.36 3.81 3k43B1 GLN 68 HB2 0.06 0.13 0.15 -0.04 2.15 2.45 3k43B1 GLN 68 HB3 -0.06 -0.24 0.19 -0.04 2.02 1.88 3k43B1 GLN 68 HG2 -0.26 -0.14 0.04 -0.04 2.40 2.00 3k43B1 GLN 68 HG3 -0.37 0.06 0.04 -0.04 2.39 2.08 3k43B1 GLN 68 HE21 0.01 0.07 -0.03 -0.04 6.97 6.98 3k43B1 GLN 68 HE22 -0.06 -0.06 -0.02 -0.04 7.69 7.51 3k43B1 LYS 69 H -0.31 0.69 0.39 -0.55 8.42 8.64 3k43B1 LYS 69 HA -0.06 0.10 0.43 -0.75 4.32 4.04 3k43B1 LYS 69 HB2 -0.11 0.06 0.10 -0.04 1.87 1.88 3k43B1 LYS 69 HB3 -0.05 0.02 0.01 -0.04 1.79 1.73 3k43B1 LYS 69 HG2 -0.03 0.01 -0.06 -0.04 1.46 1.34 3k43B1 LYS 69 HG3 -0.05 -0.01 -0.13 -0.04 1.46 1.23 3k43B1 LYS 69 HD2 0.00 -0.01 -0.15 -0.04 1.69 1.50 3k43B1 LYS 69 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 3k43B1 LYS 69 HE2 0.02 0.02 -0.06 -0.04 2.99 2.92 3k43B1 LYS 69 HE3 0.04 -0.05 -0.12 -0.04 2.99 2.82 3k43B1 SER 70 H -0.16 0.06 -0.10 -0.55 8.46 7.72 3k43B1 SER 70 HA -0.05 0.11 0.38 -0.75 4.49 4.18 3k43B1 SER 70 HB2 -0.04 0.04 0.02 -0.04 3.95 3.93 3k43B1 SER 70 HB3 -0.08 0.02 0.03 -0.04 3.93 3.86 3k43B1 ASN 71 H -0.06 -0.04 -0.24 -0.55 8.53 7.65 3k43B1 ASN 71 HA -0.02 0.30 0.91 -0.75 4.76 5.20 3k43B1 ASN 71 HB2 -0.02 0.04 0.10 -0.04 2.88 2.96 3k43B1 ASN 71 HB3 -0.02 0.05 -0.12 -0.04 2.79 2.66 3k43B1 ASN 71 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.96 3k43B1 ASN 71 HD22 -0.01 0.06 -0.05 -0.04 7.74 7.70 3k43B1 GLY 72 H -0.04 0.42 0.03 -0.55 8.43 8.29 3k43B1 GLY 72 HA2 0.00 0.05 0.26 -0.51 4.01 3.81 3k43B1 GLY 72 HA3 0.00 0.12 0.49 -0.51 4.01 4.11 3k43B1 LYS 73 H -0.02 -0.04 -0.21 -0.55 8.42 7.60 3k43B1 LYS 73 HA -0.03 0.08 0.43 -0.75 4.32 4.05 3k43B1 LYS 73 HB2 -0.00 0.03 0.05 -0.04 1.87 1.90 3k43B1 LYS 73 HB3 0.03 -0.12 0.11 -0.04 1.79 1.76 3k43B1 LYS 73 HG2 0.02 0.08 -0.27 -0.04 1.46 1.25 3k43B1 LYS 73 HG3 -0.00 0.04 0.01 -0.04 1.46 1.47 3k43B1 LYS 73 HD2 0.03 0.00 -0.03 -0.04 1.69 1.65 3k43B1 LYS 73 HD3 0.06 -0.07 -0.06 -0.04 1.68 1.56 3k43B1 LYS 73 HE2 0.04 0.03 -0.09 -0.04 2.99 2.92 3k43B1 LYS 73 HE3 0.02 0.04 -0.03 -0.04 2.99 2.98 3k43B1 GLU 74 H 0.02 0.14 0.26 -0.55 8.60 8.47 3k43B1 GLU 74 HA 0.04 0.34 0.97 -0.75 4.29 4.88 3k43B1 GLU 74 HB2 0.12 -0.01 0.16 -0.04 2.09 2.32 3k43B1 GLU 74 HB3 0.06 -0.07 -0.09 -0.04 1.99 1.85 3k43B1 GLU 74 HG2 0.06 0.08 -0.06 -0.04 2.34 2.38 3k43B1 GLU 74 HG3 0.17 0.17 0.00 -0.04 2.34 2.63 3k43B1 THR 75 H 0.01 0.64 0.38 -0.55 8.28 8.76 3k43B1 THR 75 HA -0.01 0.18 0.91 -0.75 4.39 4.72 3k43B1 THR 75 HB -0.02 -0.08 0.08 -0.04 4.32 4.26 3k43B1 THR 75 HG23 -0.07 0.03 -0.18 -0.04 1.22 0.96 3k43B1 VAL 76 H -0.03 0.20 0.13 -0.55 8.24 7.99 3k43B1 VAL 76 HA -0.03 0.09 0.71 -0.75 4.13 4.15 3k43B1 VAL 76 HB -0.05 -0.05 0.13 -0.04 2.12 2.12 3k43B1 VAL 76 HG13 -0.06 0.02 -0.25 -0.04 0.97 0.64 3k43B1 VAL 76 HG23 -0.03 0.02 -0.07 -0.04 0.95 0.82 3k43B1 VAL 77 H -0.03 0.58 0.40 -0.55 8.24 8.63 3k43B1 VAL 77 HA -0.21 0.11 0.58 -0.75 4.13 3.85 3k43B1 VAL 77 HB 0.01 0.06 -0.05 -0.04 2.12 2.10 3k43B1 VAL 77 HG13 -0.20 -0.01 -0.23 -0.04 0.97 0.49 3k43B1 VAL 77 HG23 -0.11 -0.00 -0.17 -0.04 0.95 0.63 3k43B1 GLY 78 H 0.02 0.26 0.19 -0.55 8.43 8.36 3k43B1 GLY 78 HA2 0.05 0.22 0.19 -0.51 4.01 3.95 3k43B1 GLY 78 HA3 0.19 0.08 0.17 -0.51 4.01 3.93 3k43B1 ARG 79 H -0.02 0.94 0.04 -0.55 8.46 8.87 3k43B1 ARG 79 HA -0.35 -0.01 1.09 -0.75 4.34 4.32 3k43B1 ARG 79 HB2 -0.15 0.10 0.09 -0.04 1.90 1.90 3k43B1 ARG 79 HB3 -0.36 -0.02 0.07 -0.04 1.80 1.45 3k43B1 ARG 79 HG2 -0.20 -0.07 -0.36 -0.04 1.67 1.00 3k43B1 ARG 79 HG3 -0.11 -0.06 -0.43 -0.04 1.67 1.03 3k43B1 ARG 79 HD2 -0.09 0.07 0.01 -0.04 3.22 3.17 3k43B1 ARG 79 HD3 -0.16 -0.04 -0.05 -0.04 3.22 2.93 3k43B1 PHE 80 H -0.88 0.34 0.06 -0.55 8.34 7.30 3k43B1 PHE 80 HA -0.32 0.14 0.49 -0.75 4.62 4.18 3k43B1 PHE 80 HB2 -0.15 -0.04 0.07 -0.04 3.15 2.99 3k43B1 PHE 80 HB3 -0.75 -0.02 0.01 -0.04 3.06 2.26 3k43B1 PHE 80 HD2 -0.24 0.04 -0.47 -0.04 7.28 6.57 3k43B1 PHE 80 HE2 -0.13 0.08 -0.41 -0.04 7.38 6.87 3k43B1 PHE 80 HZ -0.11 -0.05 -0.18 -0.04 7.32 6.94 3k43B1 ASN 81 H -0.45 0.12 -0.36 -0.55 8.53 7.29 3k43B1 ASN 81 HA -0.00 0.15 0.63 -0.75 4.76 4.79 3k43B1 ASN 81 HB2 -0.09 0.03 0.13 -0.04 2.88 2.91 3k43B1 ASN 81 HB3 -0.31 -0.02 0.06 -0.04 2.79 2.49 3k43B1 ASN 81 HD21 -0.08 -0.01 -0.06 -0.04 7.03 6.84 3k43B1 ASN 81 HD22 -0.07 0.00 -0.01 -0.04 7.74 7.61 3k43B1 GLU 82 H -0.03 0.18 -0.62 -0.55 8.60 7.58 3k43B1 GLU 82 HA 0.04 0.23 0.66 -0.75 4.29 4.46 3k43B1 GLU 82 HB2 0.03 0.01 0.13 -0.04 2.09 2.22 3k43B1 GLU 82 HB3 0.04 -0.04 0.07 -0.04 1.99 2.02 3k43B1 GLU 82 HG2 -0.01 0.19 -0.25 -0.04 2.34 2.23 3k43B1 GLU 82 HG3 -0.05 -0.10 -0.33 -0.04 2.34 1.82 3k43B1 THR 83 H 0.10 0.88 0.07 -0.55 8.28 8.77 3k43B1 THR 83 HA 0.23 0.41 1.15 -0.75 4.39 5.43 3k43B1 THR 83 HB 0.14 -0.05 -0.18 -0.04 4.32 4.19 3k43B1 THR 83 HG23 0.15 -0.01 -0.10 -0.04 1.22 1.22 3k43B1 GLN 84 H 0.08 0.55 0.40 -0.55 8.47 8.97 3k43B1 GLN 84 HA -0.09 0.05 0.75 -0.75 4.36 4.31 3k43B1 GLN 84 HB2 0.14 -0.00 0.07 -0.04 2.15 2.32 3k43B1 GLN 84 HB3 0.03 -0.00 -0.04 -0.04 2.02 1.97 3k43B1 GLN 84 HG2 0.05 -0.01 0.01 -0.04 2.40 2.41 3k43B1 GLN 84 HG3 0.09 0.04 -0.34 -0.04 2.39 2.14 3k43B1 GLN 84 HE21 0.22 -0.01 -0.04 -0.04 6.97 7.10 3k43B1 GLN 84 HE22 0.17 0.00 -0.04 -0.04 7.69 7.79 3k43B1 ILE 85 H -0.49 0.19 0.15 -0.55 8.25 7.55 3k43B1 ILE 85 HA -0.11 0.42 1.08 -0.75 4.18 4.82 3k43B1 ILE 85 HB -0.04 -0.00 -0.24 -0.04 1.89 1.57 3k43B1 ILE 85 HG12 -0.01 -0.04 -0.29 -0.04 1.49 1.10 3k43B1 ILE 85 HG13 0.04 0.11 -0.06 -0.04 1.21 1.26 3k43B1 ILE 85 HG23 -0.10 -0.01 -0.00 -0.04 0.93 0.78 3k43B1 ILE 85 HD13 0.04 -0.01 -0.23 -0.04 0.88 0.64 3k43B1 PHE 86 H 0.20 0.65 0.35 -0.55 8.34 8.99 3k43B1 PHE 86 HA 0.04 0.14 0.91 -0.75 4.62 4.96 3k43B1 PHE 86 HB2 0.29 -0.05 0.00 -0.04 3.15 3.36 3k43B1 PHE 86 HB3 0.12 0.03 0.02 -0.04 3.06 3.19 3k43B1 PHE 86 HD2 0.10 0.05 -0.06 -0.04 7.28 7.33 3k43B1 PHE 86 HE2 0.06 0.02 -0.12 -0.04 7.38 7.30 3k43B1 PHE 86 HZ 0.06 0.03 -0.08 -0.04 7.32 7.28 3k43B1 GLN 87 H 0.02 0.19 0.16 -0.55 8.47 8.30 3k43B1 GLN 87 HA -0.22 0.18 1.21 -0.75 4.36 4.78 3k43B1 GLN 87 HB2 -0.07 -0.02 -0.02 -0.04 2.15 2.00 3k43B1 GLN 87 HB3 -0.10 -0.09 0.13 -0.04 2.02 1.92 3k43B1 GLN 87 HG2 -0.27 0.15 -0.28 -0.04 2.40 1.96 3k43B1 GLN 87 HG3 -0.20 0.13 0.04 -0.04 2.39 2.32 3k43B1 GLN 87 HE21 -0.07 -0.02 -0.10 -0.04 6.97 6.74 3k43B1 GLN 87 HE22 -0.10 0.11 -0.21 -0.04 7.69 7.46 3k43B1 GLY 88 H -1.42 0.58 0.18 -0.55 8.43 7.22 3k43B1 GLY 88 HA2 -0.79 0.18 0.80 -0.51 4.01 3.68 3k43B1 GLY 88 HA3 -2.60 -0.08 0.34 -0.51 4.01 1.15 3k43B1 SER 89 H -0.39 0.09 0.15 -0.55 8.46 7.76 3k43B1 SER 89 HA -0.18 0.14 0.43 -0.75 4.49 4.13 3k43B1 SER 89 HB2 -0.04 0.03 0.06 -0.04 3.95 3.97 3k43B1 SER 89 HB3 -0.05 0.02 0.14 -0.04 3.93 3.99 3k43B1 ASN 90 H -0.13 0.01 -0.04 -0.55 8.53 7.83 3k43B1 ASN 90 HA -0.03 0.29 0.86 -0.75 4.76 5.13 3k43B1 ASN 90 HB2 0.06 -0.03 0.22 -0.04 2.88 3.09 3k43B1 ASN 90 HB3 0.03 0.02 -0.07 -0.04 2.79 2.73 3k43B1 ASN 90 HD21 0.12 0.01 0.01 -0.04 7.03 7.12 3k43B1 ASN 90 HD22 0.08 0.02 0.06 -0.04 7.74 7.86 3k43B1 TRP 91 H -0.39 0.22 -0.14 -0.55 7.97 7.11 3k43B1 TRP 91 HA 0.02 0.31 0.76 -0.75 4.62 4.95 3k43B1 TRP 91 HB2 0.02 0.05 0.01 -0.04 3.23 3.26 3k43B1 TRP 91 HB3 0.01 0.05 -0.09 -0.04 3.23 3.15 3k43B1 TRP 91 HD1 0.01 0.01 -0.14 -0.04 7.22 7.05 3k43B1 TRP 91 HE1 0.01 0.02 0.00 -0.04 10.20 10.19 3k43B1 TRP 91 HE3 0.05 0.07 -0.56 -0.04 7.59 7.12 3k43B1 TRP 91 HZ2 0.01 0.03 -0.05 -0.04 7.44 7.38 3k43B1 TRP 91 HZ3 0.11 0.02 -0.20 -0.04 7.13 7.02 3k43B1 TRP 91 HH2 0.01 0.04 -0.17 -0.04 7.19 7.03 3k43B1 ILE 92 H 0.38 0.60 0.33 -0.55 8.25 9.01 3k43B1 ILE 92 HA 0.21 0.18 0.98 -0.75 4.18 4.80 3k43B1 ILE 92 HB 0.12 -0.04 0.04 -0.04 1.89 1.97 3k43B1 ILE 92 HG12 -0.00 -0.03 0.04 -0.04 1.49 1.46 3k43B1 ILE 92 HG13 0.01 0.04 -0.39 -0.04 1.21 0.83 3k43B1 ILE 92 HG23 0.11 -0.01 -0.24 -0.04 0.93 0.75 3k43B1 ILE 92 HD13 0.02 0.01 -0.20 -0.04 0.88 0.66 3k43B1 MET 93 H 0.50 0.83 0.36 -0.55 8.47 9.61 3k43B1 MET 93 HA 0.20 0.27 1.09 -0.75 4.52 5.32 3k43B1 MET 93 HB2 0.31 -0.04 -0.01 -0.04 2.15 2.36 3k43B1 MET 93 HB3 0.57 -0.08 0.16 -0.04 2.03 2.63 3k43B1 MET 93 HG2 0.23 0.04 -0.32 -0.04 2.63 2.53 3k43B1 MET 93 HG3 0.08 0.01 -0.09 -0.04 2.56 2.52 3k43B1 MET 93 HE3 -0.21 -0.00 -0.09 -0.04 2.10 1.76 3k43B1 LEU 94 H 0.08 0.63 0.33 -0.55 8.37 8.86 3k43B1 LEU 94 HA 0.04 0.23 1.06 -0.75 4.35 4.93 3k43B1 LEU 94 HB2 0.04 0.00 -0.05 -0.04 1.64 1.59 3k43B1 LEU 94 HB3 -0.06 -0.03 0.12 -0.04 1.64 1.63 3k43B1 LEU 94 HG -0.41 -0.01 -0.29 -0.04 1.64 0.89 3k43B1 LEU 94 HD13 0.01 0.03 -0.02 -0.04 0.93 0.92 3k43B1 LEU 94 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 3k43B1 ILE 95 H 0.03 0.69 0.40 -0.55 8.25 8.82 3k43B1 ILE 95 HA 0.04 0.36 1.21 -0.75 4.18 5.04 3k43B1 ILE 95 HB 0.17 -0.07 0.11 -0.04 1.89 2.05 3k43B1 ILE 95 HG12 0.16 0.03 -0.15 -0.04 1.49 1.49 3k43B1 ILE 95 HG13 0.23 -0.08 -0.52 -0.04 1.21 0.80 3k43B1 ILE 95 HG23 0.14 0.01 -0.16 -0.04 0.93 0.88 3k43B1 ILE 95 HD13 0.28 -0.01 -0.13 -0.04 0.88 0.97 3k43B1 TYR 96 H 0.15 0.61 0.29 -0.55 8.29 8.79 3k43B1 TYR 96 HA 0.09 0.33 0.94 -0.75 4.56 5.17 3k43B1 TYR 96 HB2 0.10 -0.09 0.10 -0.04 3.06 3.13 3k43B1 TYR 96 HB3 0.07 -0.14 -0.27 -0.04 2.98 2.60 3k43B1 TYR 96 HD2 0.15 0.07 -0.19 -0.04 7.15 7.14 3k43B1 TYR 96 HE2 0.26 0.14 -0.05 -0.04 6.85 7.16 3k43B1 LYS 97 H 0.16 0.68 0.31 -0.55 8.42 9.01 3k43B1 LYS 97 HA 0.11 0.17 0.98 -0.75 4.32 4.82 3k43B1 LYS 97 HB2 0.07 0.07 0.13 -0.04 1.87 2.10 3k43B1 LYS 97 HB3 0.06 -0.10 0.22 -0.04 1.79 1.93 3k43B1 LYS 97 HG2 0.10 -0.00 -0.05 -0.04 1.46 1.46 3k43B1 LYS 97 HG3 0.11 0.02 -0.10 -0.04 1.46 1.46 3k43B1 LYS 97 HD2 0.08 -0.02 -0.04 -0.04 1.69 1.66 3k43B1 LYS 97 HD3 0.07 0.03 -0.01 -0.04 1.68 1.72 3k43B1 LYS 97 HE2 0.05 -0.03 0.05 -0.04 2.99 3.03 3k43B1 LYS 97 HE3 0.05 0.02 0.01 -0.04 2.99 3.03 3k43B1 GLY 98 H 0.04 0.17 0.18 -0.55 8.43 8.29 3k43B1 GLY 98 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 3k43B1 GLY 98 HA3 -0.01 0.01 0.41 -0.51 4.01 3.91 3k43B1 GLY 99 H 0.02 0.67 -0.15 -0.55 8.43 8.42 3k43B1 GLY 99 HA2 -0.04 -0.11 -0.01 -0.51 4.01 3.34 3k43B1 GLY 99 HA3 -0.04 0.19 -0.31 -0.51 4.01 3.34 3k43B1 ASP 100 H -0.07 0.49 0.20 -0.55 8.40 8.48 3k43B1 ASP 100 HA -0.03 0.04 0.43 -0.75 4.63 4.32 3k43B1 ASP 100 HB2 -0.07 -0.01 0.11 -0.04 2.71 2.70 3k43B1 ASP 100 HB3 -0.03 0.09 0.07 -0.04 2.70 2.79 3k43B1 GLU 101 H -0.00 0.06 0.12 -0.55 8.60 8.23 3k43B1 GLU 101 HA 0.03 0.21 0.30 -0.75 4.29 4.07 3k43B1 GLU 101 HB2 0.05 -0.05 -0.06 -0.04 2.09 1.99 3k43B1 GLU 101 HB3 0.08 0.38 -0.18 -0.04 1.99 2.23 3k43B1 GLU 101 HG2 0.03 -0.04 -0.07 -0.04 2.34 2.22 3k43B1 GLU 101 HG3 0.02 -0.10 0.07 -0.04 2.34 2.29 3k43B1 TYR 102 H 0.29 0.46 0.00 -0.55 8.29 8.49 3k43B1 TYR 102 HA 0.12 -0.01 0.42 -0.75 4.56 4.34 3k43B1 TYR 102 HB2 0.09 0.09 0.08 -0.04 3.06 3.29 3k43B1 TYR 102 HB3 0.16 -0.27 -0.01 -0.04 2.98 2.82 3k43B1 TYR 102 HD2 0.14 0.07 -0.03 -0.04 7.15 7.28 3k43B1 TYR 102 HE2 0.12 0.01 -0.10 -0.04 6.85 6.84 3k43B1 ASP 103 H 0.22 0.03 0.13 -0.55 8.40 8.24 3k43B1 ASP 103 HA 0.07 0.21 0.57 -0.75 4.63 4.73 3k43B1 ASP 103 HB2 0.10 -0.09 0.11 -0.04 2.71 2.78 3k43B1 ASP 103 HB3 0.05 0.03 0.02 -0.04 2.70 2.76 3k43B1 ASN 104 H 0.06 0.02 -0.02 -0.55 8.53 8.04 3k43B1 ASN 104 HA -0.07 0.23 0.62 -0.75 4.76 4.80 3k43B1 ASN 104 HB2 -0.16 0.02 0.15 -0.04 2.88 2.85 3k43B1 ASN 104 HB3 -0.07 0.08 -0.14 -0.04 2.79 2.62 3k43B1 ASN 104 HD21 -0.08 -0.02 -0.00 -0.04 7.03 6.89 3k43B1 ASN 104 HD22 -0.11 0.03 0.02 -0.04 7.74 7.64 3k43B1 HIS 105 H 0.07 0.32 -0.10 -0.55 8.41 8.16 3k43B1 HIS 105 HA -0.07 0.17 0.61 -0.75 4.63 4.59 3k43B1 HIS 105 HB2 -0.03 -0.06 -0.06 -0.04 3.26 3.07 3k43B1 HIS 105 HB3 -0.24 0.10 0.08 -0.04 3.20 3.10 3k43B1 HIS 105 HD2 0.16 -0.13 -0.14 -0.04 6.97 6.82 3k43B1 HIS 105 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 3k43B1 CYS 106 H -0.11 0.23 0.13 -0.55 8.50 8.20 3k43B1 CYS 106 HA -0.14 0.09 0.36 -0.75 4.58 4.14 3k43B1 CYS 106 HB2 -0.91 0.02 -0.05 -0.04 2.97 1.99 3k43B1 CYS 106 HB3 -0.28 0.11 0.16 -0.04 2.97 2.92 3k43B1 GLY 107 H -0.04 0.08 -0.17 -0.55 8.43 7.75 3k43B1 GLY 107 HA2 -0.00 0.01 0.23 -0.51 4.01 3.75 3k43B1 GLY 107 HA3 0.00 0.07 0.35 -0.51 4.01 3.92 3k43B1 ARG 108 H 0.05 0.46 -0.53 -0.55 8.46 7.89 3k43B1 ARG 108 HA 0.19 0.03 0.24 -0.75 4.34 4.05 3k43B1 ARG 108 HB2 0.05 0.11 -0.10 -0.04 1.90 1.92 3k43B1 ARG 108 HB3 0.07 0.02 0.20 -0.04 1.80 2.05 3k43B1 ARG 108 HG2 0.06 0.18 -0.23 -0.04 1.67 1.64 3k43B1 ARG 108 HG3 0.03 -0.22 -0.30 -0.04 1.67 1.14 3k43B1 ARG 108 HD2 0.01 -0.09 -0.07 -0.04 3.22 3.03 3k43B1 ARG 108 HD3 0.02 -0.02 -0.09 -0.04 3.22 3.09 3k43B1 GLU 109 H 0.17 0.38 -0.19 -0.55 8.60 8.41 3k43B1 GLU 109 HA 0.09 0.12 0.64 -0.75 4.29 4.38 3k43B1 GLU 109 HB2 0.09 -0.07 0.13 -0.04 2.09 2.20 3k43B1 GLU 109 HB3 0.07 0.01 0.05 -0.04 1.99 2.07 3k43B1 GLU 109 HG2 0.11 0.40 0.14 -0.04 2.34 2.96 3k43B1 GLU 109 HG3 0.26 -0.01 -0.26 -0.04 2.34 2.28 3k43B1 GLN 110 H 0.08 0.07 0.14 -0.55 8.47 8.22 3k43B1 GLN 110 HA 0.04 0.05 0.23 -0.75 4.36 3.93 3k43B1 GLN 110 HB2 0.05 -0.10 0.14 -0.04 2.15 2.19 3k43B1 GLN 110 HB3 0.03 0.13 -0.02 -0.04 2.02 2.11 3k43B1 GLN 110 HG2 0.02 0.05 -0.00 -0.04 2.40 2.42 3k43B1 GLN 110 HG3 0.04 -0.06 0.09 -0.04 2.39 2.41 3k43B1 GLN 110 HE21 -0.00 -0.03 0.02 -0.04 6.97 6.91 3k43B1 GLN 110 HE22 0.00 0.05 -0.03 -0.04 7.69 7.67 3k43B1 ARG 111 H -0.05 0.48 -0.19 -0.55 8.46 8.15 3k43B1 ARG 111 HA 0.13 0.03 0.41 -0.75 4.34 4.16 3k43B1 ARG 111 HB2 -0.12 -0.03 0.09 -0.04 1.90 1.80 3k43B1 ARG 111 HB3 -0.10 -0.08 0.14 -0.04 1.80 1.72 3k43B1 ARG 111 HG2 -0.79 -0.10 -0.03 -0.04 1.67 0.72 3k43B1 ARG 111 HG3 -0.43 0.39 0.05 -0.04 1.67 1.63 3k43B1 ARG 111 HD2 -0.26 0.10 -0.05 -0.04 3.22 2.97 3k43B1 ARG 111 HD3 -0.55 -0.10 -0.06 -0.04 3.22 2.47 3k43B1 ARG 112 H 0.23 0.21 0.28 -0.55 8.46 8.63 3k43B1 ARG 112 HA 0.13 0.20 0.83 -0.75 4.34 4.74 3k43B1 ARG 112 HB2 0.14 0.02 0.07 -0.04 1.90 2.09 3k43B1 ARG 112 HB3 0.11 0.02 -0.08 -0.04 1.80 1.81 3k43B1 ARG 112 HG2 0.14 0.00 -0.00 -0.04 1.67 1.76 3k43B1 ARG 112 HG3 0.18 -0.04 -0.24 -0.04 1.67 1.54 3k43B1 ARG 112 HD2 -0.04 -0.01 -0.07 -0.04 3.22 3.07 3k43B1 ARG 112 HD3 0.07 -0.02 -0.12 -0.04 3.22 3.11 3k43B1 ALA 113 H 0.21 0.64 0.31 -0.55 8.40 9.01 3k43B1 ALA 113 HA 0.40 0.25 0.99 -0.75 4.34 5.22 3k43B1 ALA 113 HB3 0.18 -0.04 -0.10 -0.04 1.41 1.41 3k43B1 VAL 114 H 0.35 0.63 0.32 -0.55 8.24 9.00 3k43B1 VAL 114 HA 0.13 0.27 1.04 -0.75 4.13 4.82 3k43B1 VAL 114 HB 0.31 -0.02 0.17 -0.04 2.12 2.53 3k43B1 VAL 114 HG13 0.15 -0.01 -0.15 -0.04 0.97 0.93 3k43B1 VAL 114 HG23 0.34 0.00 -0.19 -0.04 0.95 1.06 3k43B1 VAL 115 H -0.01 0.76 0.28 -0.55 8.24 8.72 3k43B1 VAL 115 HA 0.00 0.18 0.97 -0.75 4.13 4.53 3k43B1 VAL 115 HB -0.22 -0.02 0.05 -0.04 2.12 1.90 3k43B1 VAL 115 HG13 -0.27 -0.01 -0.38 -0.04 0.97 0.27 3k43B1 VAL 115 HG23 -0.62 -0.00 -0.29 -0.04 0.95 -0.01 3k43B1 MET 116 H -0.04 0.84 0.36 -0.55 8.47 9.07 3k43B1 MET 116 HA 0.02 0.15 0.92 -0.75 4.52 4.86 3k43B1 MET 116 HB2 -0.08 0.03 0.28 -0.04 2.15 2.33 3k43B1 MET 116 HB3 -0.09 -0.03 0.02 -0.04 2.03 1.89 3k43B1 MET 116 HG2 -0.11 0.04 -0.04 -0.04 2.63 2.48 3k43B1 MET 116 HG3 -0.19 -0.02 -0.02 -0.04 2.56 2.29 3k43B1 MET 116 HE3 -0.50 0.01 -0.11 -0.04 2.10 1.45 3k43B1 ILE 117 H 0.13 0.81 0.37 -0.55 8.25 9.00 3k43B1 ILE 117 HA 0.05 0.23 0.83 -0.75 4.18 4.54 3k43B1 ILE 117 HB 0.12 -0.06 0.19 -0.04 1.89 2.09 3k43B1 ILE 117 HG12 0.04 -0.02 -0.24 -0.04 1.49 1.23 3k43B1 ILE 117 HG13 0.06 0.08 -0.14 -0.04 1.21 1.17 3k43B1 ILE 117 HG23 0.06 0.00 -0.25 -0.04 0.93 0.71 3k43B1 ILE 117 HD13 0.09 -0.01 -0.15 -0.04 0.88 0.77 3k43B1 SER 118 H 0.06 0.59 0.38 -0.55 8.46 8.94 3k43B1 SER 118 HA 0.17 0.12 0.92 -0.75 4.49 4.95 3k43B1 SER 118 HB2 0.05 -0.01 0.11 -0.04 3.95 4.06 3k43B1 SER 118 HB3 0.07 0.08 0.07 -0.04 3.93 4.11 3k43B1 CYS 119 H 0.11 0.74 0.28 -0.55 8.50 9.09 3k43B1 CYS 119 HA 0.04 0.12 0.32 -0.75 4.58 4.31 3k43B1 CYS 119 HB2 0.03 0.13 -0.33 -0.04 2.97 2.75 3k43B1 CYS 119 HB3 0.06 0.04 0.18 -0.04 2.97 3.21 3k43B1 ASN 120 H 0.03 0.30 -0.20 -0.55 8.53 8.11 3k43B1 ASN 120 HA 0.05 0.12 0.49 -0.75 4.76 4.66 3k43B1 ASN 120 HB2 0.06 0.17 -0.18 -0.04 2.88 2.89 3k43B1 ASN 120 HB3 0.06 -0.04 -0.03 -0.04 2.79 2.73 3k43B1 ASN 120 HD21 0.08 0.02 -0.10 -0.04 7.03 6.99 3k43B1 ASN 120 HD22 0.07 0.06 -0.09 -0.04 7.74 7.73 3k43B1 ARG 121 H -0.04 0.21 0.01 -0.55 8.46 8.09 3k43B1 ARG 121 HA -0.08 0.17 0.62 -0.75 4.34 4.29 3k43B1 ARG 121 HB2 -0.20 0.06 0.21 -0.04 1.90 1.93 3k43B1 ARG 121 HB3 -0.09 0.02 0.09 -0.04 1.80 1.77 3k43B1 ARG 121 HG2 -0.19 -0.05 0.02 -0.04 1.67 1.42 3k43B1 ARG 121 HG3 -0.24 0.04 0.01 -0.04 1.67 1.44 3k43B1 ARG 121 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 3k43B1 ARG 121 HD3 -0.03 0.03 -0.00 -0.04 3.22 3.17 3k43B1 HIS 122 H 0.03 0.04 -0.74 -0.55 8.41 7.19 3k43B1 HIS 122 HA 0.02 0.24 0.84 -0.75 4.63 4.98 3k43B1 HIS 122 HB2 0.02 -0.03 -0.07 -0.04 3.26 3.15 3k43B1 HIS 122 HB3 0.02 0.02 0.10 -0.04 3.20 3.30 3k43B1 HIS 122 HD2 0.02 -0.03 -0.12 -0.04 6.97 6.79 3k43B1 HIS 122 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 3k43B1 THR 123 H 0.05 0.39 -0.02 -0.55 8.28 8.15 3k43B1 THR 123 HA 0.07 0.17 0.61 -0.75 4.39 4.49 3k43B1 THR 123 HB 0.09 0.10 -0.21 -0.04 4.32 4.26 3k43B1 THR 123 HG23 0.08 -0.02 -0.32 -0.04 1.22 0.92 3k43B1 LEU 124 H 0.06 0.23 0.14 -0.55 8.37 8.25 3k43B1 LEU 124 HA 0.04 -0.01 0.58 -0.75 4.35 4.21 3k43B1 LEU 124 HB2 0.04 0.00 0.11 -0.04 1.64 1.75 3k43B1 LEU 124 HB3 0.06 0.05 0.10 -0.04 1.64 1.81 3k43B1 LEU 124 HG 0.05 0.03 -0.08 -0.04 1.64 1.61 3k43B1 LEU 124 HD13 0.01 -0.02 0.04 -0.04 0.93 0.93 3k43B1 LEU 124 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 3k43B1 ALA 125 H 0.10 0.07 -0.09 -0.55 8.40 7.94 3k43B1 ALA 125 HA 0.12 0.48 0.65 -0.75 4.34 4.83 3k43B1 ALA 125 HB3 0.28 0.04 -0.04 -0.04 1.41 1.65 3k43B1 ASP 126 H 0.14 0.57 0.32 -0.55 8.40 8.88 3k43B1 ASP 126 HA 0.26 0.06 0.43 -0.75 4.63 4.63 3k43B1 ASP 126 HB2 0.13 0.25 -0.00 -0.04 2.71 3.04 3k43B1 ASP 126 HB3 0.11 -0.04 -0.17 -0.04 2.70 2.56 3k43B1 ASN 127 H 0.17 0.16 0.19 -0.55 8.53 8.50 3k43B1 ASN 127 HA 0.12 0.08 0.38 -0.75 4.76 4.58 3k43B1 ASN 127 HB2 0.07 0.07 -0.03 -0.04 2.88 2.96 3k43B1 ASN 127 HB3 0.05 0.05 0.13 -0.04 2.79 2.97 3k43B1 ASN 127 HD21 0.06 0.02 -0.10 -0.04 7.03 6.97 3k43B1 ASN 127 HD22 0.07 0.02 -0.21 -0.04 7.74 7.58 3k43B1 PHE 128 H 0.35 0.02 0.03 -0.55 8.34 8.19 3k43B1 PHE 128 HA 0.03 0.37 0.89 -0.75 4.62 5.16 3k43B1 PHE 128 HB2 0.03 -0.01 -0.01 -0.04 3.15 3.12 3k43B1 PHE 128 HB3 0.30 -0.06 0.11 -0.04 3.06 3.37 3k43B1 PHE 128 HD2 0.07 0.03 -0.30 -0.04 7.28 7.04 3k43B1 PHE 128 HE2 -0.13 0.05 -0.22 -0.04 7.38 7.03 3k43B1 PHE 128 HZ -0.17 -0.05 -0.28 -0.04 7.32 6.77 3k43B1 ASN 129 H -0.58 0.62 0.39 -0.55 8.53 8.41 3k43B1 ASN 129 HA -0.57 0.02 0.36 -0.75 4.76 3.81 3k43B1 ASN 129 HB2 -0.13 0.00 0.11 -0.04 2.88 2.82 3k43B1 ASN 129 HB3 -0.10 0.13 -0.06 -0.04 2.79 2.72 3k43B1 ASN 129 HD21 -0.12 -0.11 -0.16 -0.04 7.03 6.61 3k43B1 ASN 129 HD22 -0.15 0.42 -0.19 -0.04 7.74 7.78 3k43B1 PRO 130 HA -0.51 0.10 0.76 -0.51 4.44 4.28 3k43B1 PRO 130 HB2 -0.55 0.09 0.17 -0.04 2.28 1.95 3k43B1 PRO 130 HB3 -0.61 -0.03 0.10 -0.04 2.02 1.44 3k43B1 PRO 130 HG2 -0.17 0.04 0.02 -0.04 2.03 1.88 3k43B1 PRO 130 HG3 -0.15 -0.04 0.05 -0.04 2.03 1.85 3k43B1 PRO 130 HD2 -0.11 0.10 0.17 -0.04 3.68 3.80 3k43B1 PRO 130 HD3 -0.09 0.11 0.12 -0.04 3.65 3.75 3k43B1 VAL 131 H -0.49 0.69 0.37 -0.55 8.24 8.26 3k43B1 VAL 131 HA -0.21 0.13 0.52 -0.75 4.13 3.81 3k43B1 VAL 131 HB -0.36 0.01 0.05 -0.04 2.12 1.77 3k43B1 VAL 131 HG13 -0.20 -0.01 0.02 -0.04 0.97 0.74 3k43B1 VAL 131 HG23 -0.24 -0.01 -0.17 -0.04 0.95 0.49 3k43B1 SER 132 H -0.34 0.18 -0.19 -0.55 8.46 7.57 3k43B1 SER 132 HA -0.15 0.15 0.53 -0.75 4.49 4.27 3k43B1 SER 132 HB2 -0.27 -0.00 -0.12 -0.04 3.95 3.52 3k43B1 SER 132 HB3 -0.17 -0.16 0.10 -0.04 3.93 3.67 3k43B1 GLU 133 H -0.10 0.11 0.15 -0.55 8.60 8.22 3k43B1 GLU 133 HA -0.01 0.23 0.72 -0.75 4.29 4.47 3k43B1 GLU 133 HB2 -0.02 -0.03 0.15 -0.04 2.09 2.15 3k43B1 GLU 133 HB3 0.04 -0.02 0.08 -0.04 1.99 2.05 3k43B1 GLU 133 HG2 0.04 -0.03 0.04 -0.04 2.34 2.35 3k43B1 GLU 133 HG3 -0.02 0.07 -0.04 -0.04 2.34 2.30 3k43B1 GLU 134 H 0.10 0.23 0.11 -0.55 8.60 8.49 3k43B1 GLU 134 HA -0.01 0.09 0.29 -0.75 4.29 3.91 3k43B1 GLU 134 HB2 -0.23 0.05 0.11 -0.04 2.09 1.97 3k43B1 GLU 134 HB3 -0.18 -0.00 0.05 -0.04 1.99 1.81 3k43B1 GLU 134 HG2 -0.33 0.01 -0.02 -0.04 2.34 1.96 3k43B1 GLU 134 HG3 -2.36 0.03 -0.08 -0.04 2.34 -0.11 3k43B1 ARG 135 H -0.02 0.07 -0.29 -0.55 8.46 7.67 3k43B1 ARG 135 HA -0.07 0.08 0.36 -0.75 4.34 3.96 3k43B1 ARG 135 HB2 0.01 0.04 0.09 -0.04 1.90 2.00 3k43B1 ARG 135 HB3 -0.02 -0.09 0.09 -0.04 1.80 1.74 3k43B1 ARG 135 HG2 -0.04 0.03 -0.22 -0.04 1.67 1.39 3k43B1 ARG 135 HG3 -0.01 0.02 0.02 -0.04 1.67 1.65 3k43B1 ARG 135 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 3k43B1 ARG 135 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.15 3k43B1 GLY 136 H -0.08 0.06 -0.05 -0.55 8.43 7.81 3k43B1 GLY 136 HA2 -0.09 0.07 0.44 -0.51 4.01 3.91 3k43B1 GLY 136 HA3 -0.11 0.01 0.33 -0.51 4.01 3.73 3k43B1 MET 137 H -0.19 0.56 -0.22 -0.55 8.47 8.06 3k43B1 MET 137 HA -0.28 0.11 0.37 -0.75 4.52 3.97 3k43B1 MET 137 HB2 -0.35 0.03 -0.06 -0.04 2.15 1.72 3k43B1 MET 137 HB3 -0.72 0.01 -0.09 -0.04 2.03 1.19 3k43B1 MET 137 HG2 -0.40 0.03 0.00 -0.04 2.63 2.23 3k43B1 MET 137 HG3 -0.30 -0.03 -0.37 -0.04 2.56 1.82 3k43B1 MET 137 HE3 -0.39 -0.01 -0.23 -0.04 2.10 1.44 3k43B1 VAL 138 H -0.21 0.55 -0.17 -0.55 8.24 7.86 3k43B1 VAL 138 HA -0.14 0.02 0.43 -0.75 4.13 3.69 3k43B1 VAL 138 HB -0.20 0.10 0.12 -0.04 2.12 2.09 3k43B1 VAL 138 HG13 -0.45 -0.02 -0.10 -0.04 0.97 0.36 3k43B1 VAL 138 HG23 -0.04 0.06 -0.00 -0.04 0.95 0.93 3k43B1 GLN 139 H -0.15 0.46 -0.08 -0.55 8.47 8.16 3k43B1 GLN 139 HA -0.10 -0.01 0.43 -0.75 4.36 3.92 3k43B1 GLN 139 HB2 -0.09 0.14 0.23 -0.04 2.15 2.39 3k43B1 GLN 139 HB3 -0.07 -0.03 0.02 -0.04 2.02 1.91 3k43B1 GLN 139 HG2 -0.05 -0.04 0.06 -0.04 2.40 2.33 3k43B1 GLN 139 HG3 -0.09 0.14 0.12 -0.04 2.39 2.52 3k43B1 GLN 139 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.84 3k43B1 GLN 139 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 3k43B1 ASP 140 H -0.12 0.47 -0.22 -0.55 8.40 7.98 3k43B1 ASP 140 HA -0.05 0.08 0.52 -0.75 4.63 4.43 3k43B1 ASP 140 HB2 -0.08 0.06 0.05 -0.04 2.71 2.69 3k43B1 ASP 140 HB3 -0.00 -0.04 0.09 -0.04 2.70 2.70 3k43B1 CYS 141 H -0.13 0.30 -0.60 -0.55 8.50 7.53 3k43B1 CYS 141 HA -0.11 -0.04 0.30 -0.75 4.58 3.98 3k43B1 CYS 141 HB2 -0.06 0.15 -0.09 -0.04 2.97 2.93 3k43B1 CYS 141 HB3 -0.08 -0.05 0.22 -0.04 2.97 3.01 3k43B1 PHE 142 H -0.04 0.47 -0.21 -0.55 8.34 8.01 3k43B1 PHE 142 HA 0.03 0.08 0.67 -0.75 4.62 4.65 3k43B1 PHE 142 HB2 -0.06 0.23 -0.39 -0.04 3.15 2.89 3k43B1 PHE 142 HB3 -0.12 -0.09 -0.07 -0.04 3.06 2.74 3k43B1 PHE 142 HD2 -0.02 -0.00 -0.10 -0.04 7.28 7.12 3k43B1 PHE 142 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.20 3k43B1 PHE 142 HZ -0.05 -0.03 -0.09 -0.04 7.32 7.11 3k43B1 TYR 143 H 0.54 0.32 0.10 -0.55 8.29 8.70 3k43B1 TYR 143 HA -0.23 0.07 0.82 -0.75 4.56 4.47 3k43B1 TYR 143 HB2 0.26 0.32 0.31 -0.04 3.06 3.91 3k43B1 TYR 143 HB3 0.29 -0.06 0.01 -0.04 2.98 3.18 3k43B1 TYR 143 HD2 0.10 0.03 -0.05 -0.04 7.15 7.19 3k43B1 TYR 143 HE2 0.06 -0.01 -0.10 -0.04 6.85 6.75 3k43B1 LEU 144 H -0.62 0.20 0.12 -0.55 8.37 7.53 3k43B1 LEU 144 HA -0.26 0.31 1.05 -0.75 4.35 4.70 3k43B1 LEU 144 HB2 -1.32 0.01 -0.12 -0.04 1.64 0.17 3k43B1 LEU 144 HB3 -0.64 -0.08 0.10 -0.04 1.64 0.97 3k43B1 LEU 144 HG -0.34 0.03 -0.13 -0.04 1.64 1.16 3k43B1 LEU 144 HD13 -0.25 0.04 -0.02 -0.04 0.93 0.66 3k43B1 LEU 144 HD23 -0.46 -0.01 -0.06 -0.04 0.89 0.32 3k43B1 PHE 145 H 0.03 0.98 0.54 -0.55 8.34 9.33 3k43B1 PHE 145 HA -0.28 0.08 1.09 -0.75 4.62 4.76 3k43B1 PHE 145 HB2 -0.17 -0.02 -0.07 -0.04 3.15 2.85 3k43B1 PHE 145 HB3 -0.33 0.03 -0.04 -0.04 3.06 2.68 3k43B1 PHE 145 HD2 -0.22 0.08 -0.25 -0.04 7.28 6.85 3k43B1 PHE 145 HE2 -0.34 0.02 -0.15 -0.04 7.38 6.87 3k43B1 PHE 145 HZ 0.04 -0.02 -0.17 -0.04 7.32 7.14 3k43B1 GLU 146 H -0.16 0.64 0.38 -0.55 8.60 8.91 3k43B1 GLU 146 HA -0.04 0.18 0.89 -0.75 4.29 4.56 3k43B1 GLU 146 HB2 -0.06 0.04 0.16 -0.04 2.09 2.19 3k43B1 GLU 146 HB3 -0.10 -0.04 -0.05 -0.04 1.99 1.75 3k43B1 GLU 146 HG2 -0.16 0.03 -0.08 -0.04 2.34 2.09 3k43B1 GLU 146 HG3 -0.11 0.04 -0.04 -0.04 2.34 2.19 3k43B1 MET 147 H 0.01 0.59 0.44 -0.55 8.47 8.96 3k43B1 MET 147 HA 0.05 0.44 0.43 -0.75 4.52 4.69 3k43B1 MET 147 HB2 0.05 -0.01 -0.05 -0.04 2.15 2.11 3k43B1 MET 147 HB3 0.20 -0.00 -0.19 -0.04 2.03 2.00 3k43B1 MET 147 HG2 0.01 -0.07 -0.30 -0.04 2.63 2.24 3k43B1 MET 147 HG3 0.01 0.01 -0.43 -0.04 2.56 2.10 3k43B1 MET 147 HE3 -0.20 0.03 -0.10 -0.04 2.10 1.79 3k43B1 ASP 148 H 0.07 0.84 0.33 -0.55 8.40 9.09 3k43B1 ASP 148 HA 0.05 0.28 1.07 -0.75 4.63 5.27 3k43B1 ASP 148 HB2 0.08 -0.06 -0.03 -0.04 2.71 2.66 3k43B1 ASP 148 HB3 0.06 -0.04 -0.09 -0.04 2.70 2.59 3k43B1 SER 149 H 0.06 0.62 0.18 -0.55 8.46 8.76 3k43B1 SER 149 HA 0.06 0.14 0.25 -0.75 4.49 4.19 3k43B1 SER 149 HB2 0.05 0.13 -0.11 -0.04 3.95 3.98 3k43B1 SER 149 HB3 0.05 -0.06 -0.14 -0.04 3.93 3.73 3k43B1 SER 150 H 0.03 0.46 0.34 -0.55 8.46 8.74 3k43B1 SER 150 HA 0.00 -0.14 0.40 -0.75 4.49 4.00 3k43B1 SER 150 HB2 -0.02 -0.01 0.08 -0.04 3.95 3.96 3k43B1 SER 150 HB3 -0.01 0.05 0.15 -0.04 3.93 4.07 3k43B1 LEU 151 H 0.03 0.09 -0.42 -0.55 8.37 7.52 3k43B1 LEU 151 HA -0.00 0.14 0.48 -0.75 4.35 4.22 3k43B1 LEU 151 HB2 0.03 -0.04 -0.05 -0.04 1.64 1.53 3k43B1 LEU 151 HB3 0.01 0.10 -0.01 -0.04 1.64 1.70 3k43B1 LEU 151 HG 0.02 -0.07 0.07 -0.04 1.64 1.62 3k43B1 LEU 151 HD13 0.02 0.02 0.03 -0.04 0.93 0.97 3k43B1 LEU 151 HD23 -0.01 0.04 0.05 -0.04 0.89 0.93 3k43B1 ALA 152 H 0.03 0.29 -0.46 -0.55 8.40 7.71 3k43B1 ALA 152 HA 0.01 0.16 0.35 -0.75 4.34 4.10 3k43B1 ALA 152 HB3 0.08 -0.02 -0.35 -0.04 1.41 1.08 3k43B1 CYS 153 H 0.00 0.22 -0.62 -0.55 8.50 7.54 3k43B1 CYS 153 HA -0.01 0.01 0.59 -0.75 4.58 4.42 3k43B1 CYS 153 HB2 -0.02 0.24 0.05 -0.04 2.97 3.21 3k43B1 CYS 153 HB3 -0.02 -0.07 0.01 -0.04 2.97 2.85 3k43B1 SER 154 H -0.03 0.07 0.13 -0.55 8.46 8.08 3k43B1 SER 154 HA -0.04 0.23 0.67 -0.75 4.49 4.60 3k43B1 SER 154 HB2 -0.06 0.01 0.17 -0.04 3.95 4.03 3k43B1 SER 154 HB3 -0.06 -0.06 0.06 -0.04 3.93 3.83