============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 1 0.900 -2.323 -0.578 21.045 -99.200 -91.000 TYR 2 0.840 -0.507 4.407 17.630 -99.200 -91.000 HIS 24 0.900 5.344 7.531 24.286 -99.200 -91.000 TYR 25 0.840 8.517 10.245 26.075 -99.200 -91.000 TYR 29 0.840 3.271 18.108 33.070 -99.200 -91.000 TYR 33 0.840 1.753 23.655 34.407 -99.200 -91.000 PHE 59 1.000 8.922 15.564 28.662 -99.200 -91.000 PHE 71 1.000 7.643 10.708 8.549 -99.200 -91.000 TYR 73 0.840 17.498 6.643 11.466 -99.200 -91.000 TYR 78 0.840 7.652 6.925 14.293 -99.200 -91.000 PHE 80 1.000 8.511 12.574 14.386 -99.200 -91.000 HIS 83 0.900 4.484 25.222 11.660 -99.200 -91.000 HIS 92 0.900 -3.946 22.046 13.524 -99.200 -91.000 TYR 93 0.840 2.996 23.580 16.144 -99.200 -91.000 TYR 94 0.840 -1.519 16.981 11.278 -99.200 -91.000 TYR 97 0.840 0.140 9.472 18.202 -99.200 -91.000 PHE 123 1.000 3.452 14.620 7.926 -99.200 -91.000 TRP 127 1.040 6.766 18.035 8.412 -99.200 -91.000 TRP6 127 1.020 8.373 16.437 7.752 -99.200 -91.000 PHE 133 1.000 12.376 13.782 16.072 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k8uA1 HIS 5 HA -0.24 -0.01 0.16 -0.75 4.63 3.78 3k8uA1 HIS 5 HB2 -0.95 -0.07 -0.01 -0.04 3.26 2.19 3k8uA1 HIS 5 HB3 -0.66 0.02 -0.07 -0.04 3.20 2.44 3k8uA1 HIS 5 HD2 -0.23 -0.02 -0.02 -0.04 6.97 6.66 3k8uA1 HIS 5 HE1 -0.09 -0.01 0.00 -0.04 7.75 7.61 3k8uA1 TYR 6 H -0.35 0.17 0.01 -0.55 8.29 7.57 3k8uA1 TYR 6 HA -0.30 0.14 0.80 -0.75 4.56 4.44 3k8uA1 TYR 6 HB2 -0.54 -0.03 0.06 -0.04 3.06 2.52 3k8uA1 TYR 6 HB3 -1.82 -0.00 -0.11 -0.04 2.98 1.01 3k8uA1 TYR 6 HD2 -0.21 0.05 -0.09 -0.04 7.15 6.85 3k8uA1 TYR 6 HE2 -0.07 0.04 -0.10 -0.04 6.85 6.67 3k8uA1 LYS 7 H 0.04 0.23 0.09 -0.55 8.42 8.22 3k8uA1 LYS 7 HA -0.00 0.07 0.61 -0.75 4.32 4.24 3k8uA1 LYS 7 HB2 0.11 0.05 0.06 -0.04 1.87 2.04 3k8uA1 LYS 7 HB3 0.06 -0.02 -0.09 -0.04 1.79 1.70 3k8uA1 LYS 7 HG2 -0.00 -0.03 -0.11 -0.04 1.46 1.28 3k8uA1 LYS 7 HG3 0.00 0.04 -0.18 -0.04 1.46 1.28 3k8uA1 LYS 7 HD2 0.03 -0.01 -0.13 -0.04 1.69 1.53 3k8uA1 LYS 7 HD3 0.00 -0.03 -0.07 -0.04 1.68 1.53 3k8uA1 LYS 7 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 3k8uA1 LYS 7 HE3 0.09 -0.06 -0.11 -0.04 2.99 2.87 3k8uA1 LEU 8 H 0.04 0.26 0.12 -0.55 8.37 8.24 3k8uA1 LEU 8 HA 0.14 0.12 0.72 -0.75 4.35 4.58 3k8uA1 LEU 8 HB2 0.19 0.03 -0.26 -0.04 1.64 1.56 3k8uA1 LEU 8 HB3 0.06 0.01 -0.03 -0.04 1.64 1.64 3k8uA1 LEU 8 HG 0.07 0.03 -0.75 -0.04 1.64 0.95 3k8uA1 LEU 8 HD13 0.10 -0.04 -0.28 -0.04 0.93 0.67 3k8uA1 LEU 8 HD23 0.06 0.01 -0.34 -0.04 0.89 0.59 3k8uA1 VAL 9 H 0.07 0.19 0.01 -0.55 8.24 7.96 3k8uA1 VAL 9 HA 0.04 0.17 0.75 -0.75 4.13 4.34 3k8uA1 VAL 9 HB 0.06 0.06 0.14 -0.04 2.12 2.33 3k8uA1 VAL 9 HG13 0.05 0.01 -0.07 -0.04 0.97 0.92 3k8uA1 VAL 9 HG23 0.06 0.01 -0.19 -0.04 0.95 0.79 3k8uA1 PRO 10 HA 0.05 0.01 0.61 -0.51 4.44 4.60 3k8uA1 PRO 10 HB2 0.04 0.14 0.08 -0.04 2.28 2.50 3k8uA1 PRO 10 HB3 0.04 0.00 0.02 -0.04 2.02 2.04 3k8uA1 PRO 10 HG2 0.03 -0.04 0.03 -0.04 2.03 2.01 3k8uA1 PRO 10 HG3 0.03 0.04 0.06 -0.04 2.03 2.11 3k8uA1 PRO 10 HD2 0.03 0.02 0.25 -0.04 3.68 3.95 3k8uA1 PRO 10 HD3 0.03 0.33 0.10 -0.04 3.65 4.08 3k8uA1 GLN 11 H 0.05 0.47 0.21 -0.55 8.47 8.66 3k8uA1 GLN 11 HA 0.04 0.06 0.69 -0.75 4.36 4.40 3k8uA1 GLN 11 HB2 0.05 -0.06 -0.08 -0.04 2.15 2.02 3k8uA1 GLN 11 HB3 0.04 0.01 -0.15 -0.04 2.02 1.89 3k8uA1 GLN 11 HG2 0.08 0.17 -0.31 -0.04 2.40 2.30 3k8uA1 GLN 11 HG3 0.07 0.04 -0.47 -0.04 2.39 1.98 3k8uA1 GLN 11 HE21 0.11 0.13 -0.07 -0.04 6.97 7.10 3k8uA1 GLN 11 HE22 0.07 0.33 -0.14 -0.04 7.69 7.91 3k8uA1 ILE 12 H 0.04 -0.06 0.13 -0.55 8.25 7.81 3k8uA1 ILE 12 HA 0.03 0.23 0.78 -0.75 4.18 4.47 3k8uA1 ILE 12 HB 0.03 -0.13 0.13 -0.04 1.89 1.88 3k8uA1 ILE 12 HG12 0.03 0.10 -0.07 -0.04 1.49 1.50 3k8uA1 ILE 12 HG13 0.03 0.01 -0.37 -0.04 1.21 0.84 3k8uA1 ILE 12 HG23 0.02 0.00 -0.06 -0.04 0.93 0.86 3k8uA1 ILE 12 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.83 3k8uA1 ASP 13 H 0.03 0.02 0.17 -0.55 8.40 8.07 3k8uA1 ASP 13 HA 0.03 0.14 0.52 -0.75 4.63 4.56 3k8uA1 ASP 13 HB2 0.03 -0.04 0.12 -0.04 2.71 2.79 3k8uA1 ASP 13 HB3 0.03 -0.04 0.03 -0.04 2.70 2.67 3k8uA1 THR 14 H 0.03 0.19 0.18 -0.55 8.28 8.13 3k8uA1 THR 14 HA 0.06 0.12 0.30 -0.75 4.39 4.12 3k8uA1 THR 14 HB 0.05 0.04 0.09 -0.04 4.32 4.45 3k8uA1 THR 14 HG23 0.04 0.02 0.07 -0.04 1.22 1.30 3k8uA1 ARG 15 H 0.04 0.02 -0.32 -0.55 8.46 7.64 3k8uA1 ARG 15 HA 0.05 0.21 0.53 -0.75 4.34 4.38 3k8uA1 ARG 15 HB2 0.03 0.19 0.09 -0.04 1.90 2.16 3k8uA1 ARG 15 HB3 0.03 0.03 0.06 -0.04 1.80 1.88 3k8uA1 ARG 15 HG2 0.03 -0.15 -0.11 -0.04 1.67 1.39 3k8uA1 ARG 15 HG3 0.02 -0.01 -0.41 -0.04 1.67 1.23 3k8uA1 ARG 15 HD2 0.02 -0.02 -0.18 -0.04 3.22 3.00 3k8uA1 ARG 15 HD3 0.02 0.19 -0.35 -0.04 3.22 3.03 3k8uA1 ASP 16 H 0.04 0.42 -0.40 -0.55 8.40 7.91 3k8uA1 ASP 16 HA 0.02 0.21 0.67 -0.75 4.63 4.78 3k8uA1 ASP 16 HB2 0.04 0.09 0.12 -0.04 2.71 2.91 3k8uA1 ASP 16 HB3 0.03 -0.03 0.17 -0.04 2.70 2.83 3k8uA1 CYS 17 H 0.05 0.29 -0.28 -0.55 8.50 8.00 3k8uA1 CYS 17 HA -0.00 0.05 0.38 -0.75 4.58 4.26 3k8uA1 CYS 17 HB2 -0.02 0.07 0.15 -0.04 2.97 3.13 3k8uA1 CYS 17 HB3 0.05 0.15 0.19 -0.04 2.97 3.31 3k8uA1 GLY 18 H 0.04 0.15 -0.10 -0.55 8.43 7.98 3k8uA1 GLY 18 HA2 -0.25 0.07 0.34 -0.51 4.01 3.66 3k8uA1 GLY 18 HA3 -0.12 0.05 0.21 -0.51 4.01 3.65 3k8uA1 PRO 19 HA -0.04 0.07 0.33 -0.51 4.44 4.30 3k8uA1 PRO 19 HB2 0.01 0.06 0.01 -0.04 2.28 2.32 3k8uA1 PRO 19 HB3 0.01 0.02 -0.03 -0.04 2.02 1.97 3k8uA1 PRO 19 HG2 -0.00 0.02 -0.03 -0.04 2.03 1.98 3k8uA1 PRO 19 HG3 -0.03 0.10 -0.17 -0.04 2.03 1.89 3k8uA1 PRO 19 HD2 -0.00 -0.04 -0.23 -0.04 3.68 3.37 3k8uA1 PRO 19 HD3 -0.03 0.09 0.01 -0.04 3.65 3.67 3k8uA1 ALA 20 H 0.00 0.47 -0.39 -0.55 8.40 7.94 3k8uA1 ALA 20 HA 0.03 -0.00 0.33 -0.75 4.34 3.95 3k8uA1 ALA 20 HB3 0.03 0.09 0.02 -0.04 1.41 1.50 3k8uA1 VAL 21 H -0.03 0.55 -0.02 -0.55 8.24 8.19 3k8uA1 VAL 21 HA -0.01 0.05 0.45 -0.75 4.13 3.86 3k8uA1 VAL 21 HB -0.05 -0.02 -0.07 -0.04 2.12 1.94 3k8uA1 VAL 21 HG13 0.04 0.01 -0.15 -0.04 0.97 0.83 3k8uA1 VAL 21 HG23 -0.16 0.03 0.01 -0.04 0.95 0.78 3k8uA1 LEU 22 H -0.07 0.47 -0.26 -0.55 8.37 7.96 3k8uA1 LEU 22 HA -0.08 0.03 0.35 -0.75 4.35 3.89 3k8uA1 LEU 22 HB2 -0.11 -0.01 0.04 -0.04 1.64 1.52 3k8uA1 LEU 22 HB3 -0.05 0.07 0.08 -0.04 1.64 1.70 3k8uA1 LEU 22 HG -0.04 0.01 -0.25 -0.04 1.64 1.32 3k8uA1 LEU 22 HD13 -0.14 -0.01 -0.03 -0.04 0.93 0.71 3k8uA1 LEU 22 HD23 -0.08 -0.00 -0.12 -0.04 0.89 0.64 3k8uA1 ALA 23 H 0.03 0.57 -0.14 -0.55 8.40 8.30 3k8uA1 ALA 23 HA 0.15 -0.01 0.36 -0.75 4.34 4.09 3k8uA1 ALA 23 HB3 0.09 0.02 0.07 -0.04 1.41 1.55 3k8uA1 SER 24 H 0.04 0.47 -0.30 -0.55 8.46 8.12 3k8uA1 SER 24 HA 0.09 -0.03 0.30 -0.75 4.49 4.10 3k8uA1 SER 24 HB2 0.02 0.14 0.19 -0.04 3.95 4.26 3k8uA1 SER 24 HB3 0.11 0.15 0.07 -0.04 3.93 4.22 3k8uA1 VAL 25 H 0.00 0.51 -0.08 -0.55 8.24 8.13 3k8uA1 VAL 25 HA 0.02 0.05 0.43 -0.75 4.13 3.87 3k8uA1 VAL 25 HB -0.07 0.05 0.10 -0.04 2.12 2.16 3k8uA1 VAL 25 HG13 0.06 0.00 -0.13 -0.04 0.97 0.86 3k8uA1 VAL 25 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 3k8uA1 ALA 26 H 0.05 0.58 -0.14 -0.55 8.40 8.34 3k8uA1 ALA 26 HA 0.30 -0.00 0.32 -0.75 4.34 4.20 3k8uA1 ALA 26 HB3 0.32 -0.01 0.03 -0.04 1.41 1.71 3k8uA1 LYS 27 H 0.14 0.44 -0.31 -0.55 8.42 8.13 3k8uA1 LYS 27 HA 0.10 0.15 0.31 -0.75 4.32 4.12 3k8uA1 LYS 27 HB2 0.09 0.07 0.11 -0.04 1.87 2.10 3k8uA1 LYS 27 HB3 0.09 0.12 0.03 -0.04 1.79 1.99 3k8uA1 LYS 27 HG2 0.04 -0.01 -0.13 -0.04 1.46 1.32 3k8uA1 LYS 27 HG3 0.04 -0.04 -0.07 -0.04 1.46 1.35 3k8uA1 LYS 27 HD2 0.05 -0.03 -0.10 -0.04 1.69 1.57 3k8uA1 LYS 27 HD3 0.05 -0.04 -0.15 -0.04 1.68 1.50 3k8uA1 LYS 27 HE2 0.01 0.01 -0.08 -0.04 2.99 2.90 3k8uA1 LYS 27 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 3k8uA1 HIS 28 H 0.15 0.39 -0.27 -0.55 8.41 8.13 3k8uA1 HIS 28 HA -0.02 -0.01 0.49 -0.75 4.63 4.32 3k8uA1 HIS 28 HB2 -0.03 -0.05 0.19 -0.04 3.26 3.33 3k8uA1 HIS 28 HB3 -0.28 0.25 0.24 -0.04 3.20 3.38 3k8uA1 HIS 28 HD2 0.01 -0.03 0.11 -0.04 6.97 7.01 3k8uA1 HIS 28 HE1 -0.11 -0.00 0.07 -0.04 7.75 7.66 3k8uA1 TYR 29 H 0.19 0.36 -0.26 -0.55 8.29 8.03 3k8uA1 TYR 29 HA 0.01 0.11 0.67 -0.75 4.56 4.59 3k8uA1 TYR 29 HB2 0.40 0.06 0.12 -0.04 3.06 3.60 3k8uA1 TYR 29 HB3 0.24 -0.06 0.21 -0.04 2.98 3.33 3k8uA1 TYR 29 HD2 0.19 -0.00 -0.03 -0.04 7.15 7.26 3k8uA1 TYR 29 HE2 0.19 -0.03 -0.02 -0.04 6.85 6.96 3k8uA1 GLY 30 H 0.06 0.43 -0.71 -0.55 8.43 7.66 3k8uA1 GLY 30 HA2 0.03 -0.00 0.28 -0.51 4.01 3.81 3k8uA1 GLY 30 HA3 0.06 0.04 0.48 -0.51 4.01 4.07 3k8uA1 SER 31 H 0.19 0.50 -0.25 -0.55 8.46 8.35 3k8uA1 SER 31 HA -0.06 0.10 0.84 -0.75 4.49 4.61 3k8uA1 SER 31 HB2 0.38 0.03 -0.03 -0.04 3.95 4.28 3k8uA1 SER 31 HB3 -0.07 -0.07 -0.13 -0.04 3.93 3.62 3k8uA1 ASN 32 H -0.27 0.19 0.07 -0.55 8.53 7.98 3k8uA1 ASN 32 HA -0.03 0.20 0.90 -0.75 4.76 5.08 3k8uA1 ASN 32 HB2 -0.11 -0.01 0.10 -0.04 2.88 2.83 3k8uA1 ASN 32 HB3 -0.05 -0.06 -0.06 -0.04 2.79 2.57 3k8uA1 ASN 32 HD21 -0.00 0.05 -0.23 -0.04 7.03 6.80 3k8uA1 ASN 32 HD22 -0.03 -0.11 -0.78 -0.04 7.74 6.78 3k8uA1 TYR 33 H 0.13 0.31 0.07 -0.55 8.29 8.25 3k8uA1 TYR 33 HA 0.04 0.13 0.88 -0.75 4.56 4.86 3k8uA1 TYR 33 HB2 0.15 0.02 -0.03 -0.04 3.06 3.16 3k8uA1 TYR 33 HB3 0.28 -0.04 -0.05 -0.04 2.98 3.13 3k8uA1 TYR 33 HD2 0.08 -0.02 -0.12 -0.04 7.15 7.05 3k8uA1 TYR 33 HE2 0.15 0.04 -0.09 -0.04 6.85 6.91 3k8uA1 SER 34 H 0.17 0.13 0.11 -0.55 8.46 8.32 3k8uA1 SER 34 HA 0.10 0.18 0.46 -0.75 4.49 4.47 3k8uA1 SER 34 HB2 0.08 -0.05 0.11 -0.04 3.95 4.05 3k8uA1 SER 34 HB3 0.06 0.15 0.10 -0.04 3.93 4.20 3k8uA1 ILE 35 H 0.08 0.21 0.16 -0.55 8.25 8.15 3k8uA1 ILE 35 HA 0.07 0.16 0.35 -0.75 4.18 4.00 3k8uA1 ILE 35 HB 0.05 -0.03 0.14 -0.04 1.89 2.02 3k8uA1 ILE 35 HG12 0.05 0.03 -0.14 -0.04 1.49 1.38 3k8uA1 ILE 35 HG13 0.06 0.04 0.03 -0.04 1.21 1.29 3k8uA1 ILE 35 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.80 3k8uA1 ILE 35 HD13 0.04 0.04 -0.00 -0.04 0.88 0.92 3k8uA1 ALA 36 H 0.08 0.11 -0.09 -0.55 8.40 7.95 3k8uA1 ALA 36 HA 0.05 0.08 0.31 -0.75 4.34 4.03 3k8uA1 ALA 36 HB3 0.07 0.03 0.04 -0.04 1.41 1.51 3k8uA1 TYR 37 H 0.21 0.05 -0.40 -0.55 8.29 7.60 3k8uA1 TYR 37 HA 0.03 0.10 0.44 -0.75 4.56 4.38 3k8uA1 TYR 37 HB2 0.07 -0.03 0.07 -0.04 3.06 3.12 3k8uA1 TYR 37 HB3 0.09 0.10 0.08 -0.04 2.98 3.21 3k8uA1 TYR 37 HD2 0.06 -0.02 -0.05 -0.04 7.15 7.11 3k8uA1 TYR 37 HE2 -0.09 0.05 -0.05 -0.04 6.85 6.71 3k8uA1 LEU 38 H 0.13 0.50 -0.11 -0.55 8.37 8.34 3k8uA1 LEU 38 HA -0.21 0.08 0.41 -0.75 4.35 3.87 3k8uA1 LEU 38 HB2 0.03 0.03 0.06 -0.04 1.64 1.72 3k8uA1 LEU 38 HB3 -0.04 -0.04 0.00 -0.04 1.64 1.53 3k8uA1 LEU 38 HG 0.20 0.07 -0.12 -0.04 1.64 1.76 3k8uA1 LEU 38 HD13 0.10 0.01 -0.14 -0.04 0.93 0.86 3k8uA1 LEU 38 HD23 -0.13 0.00 -0.14 -0.04 0.89 0.58 3k8uA1 ARG 39 H 0.00 0.55 -0.28 -0.55 8.46 8.18 3k8uA1 ARG 39 HA -0.03 -0.03 0.34 -0.75 4.34 3.87 3k8uA1 ARG 39 HB2 0.01 0.03 0.04 -0.04 1.90 1.94 3k8uA1 ARG 39 HB3 0.01 0.13 0.08 -0.04 1.80 1.97 3k8uA1 ARG 39 HG2 -0.01 0.09 -0.15 -0.04 1.67 1.57 3k8uA1 ARG 39 HG3 0.00 -0.06 -0.07 -0.04 1.67 1.50 3k8uA1 ARG 39 HD2 0.01 0.04 -0.07 -0.04 3.22 3.15 3k8uA1 ARG 39 HD3 0.01 0.01 -0.12 -0.04 3.22 3.08 3k8uA1 GLU 40 H -0.05 0.34 -0.29 -0.55 8.60 8.06 3k8uA1 GLU 40 HA -0.04 0.05 0.48 -0.75 4.29 4.03 3k8uA1 GLU 40 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.13 3k8uA1 GLU 40 HB3 -0.09 0.15 0.19 -0.04 1.99 2.20 3k8uA1 GLU 40 HG2 -0.01 -0.03 -0.00 -0.04 2.34 2.25 3k8uA1 GLU 40 HG3 -0.07 0.04 -0.20 -0.04 2.34 2.06 3k8uA1 LEU 41 H -0.24 0.44 -0.07 -0.55 8.37 7.96 3k8uA1 LEU 41 HA -0.16 0.05 0.38 -0.75 4.35 3.88 3k8uA1 LEU 41 HB2 -0.38 0.02 0.14 -0.04 1.64 1.38 3k8uA1 LEU 41 HB3 -0.21 -0.01 -0.06 -0.04 1.64 1.32 3k8uA1 LEU 41 HG -0.22 0.00 0.03 -0.04 1.64 1.42 3k8uA1 LEU 41 HD13 -0.62 0.01 -0.03 -0.04 0.93 0.24 3k8uA1 LEU 41 HD23 -0.39 0.01 -0.09 -0.04 0.89 0.38 3k8uA1 SER 42 H -0.10 0.46 -0.34 -0.55 8.46 7.93 3k8uA1 SER 42 HA -0.07 0.22 0.74 -0.75 4.49 4.62 3k8uA1 SER 42 HB2 -0.08 -0.20 -0.17 -0.04 3.95 3.47 3k8uA1 SER 42 HB3 -0.09 0.00 -0.06 -0.04 3.93 3.74 3k8uA1 LYS 43 H -0.06 0.38 -0.47 -0.55 8.42 7.71 3k8uA1 LYS 43 HA -0.03 0.09 0.29 -0.75 4.32 3.91 3k8uA1 LYS 43 HB2 -0.03 0.07 -0.09 -0.04 1.87 1.78 3k8uA1 LYS 43 HB3 -0.02 -0.08 0.18 -0.04 1.79 1.82 3k8uA1 LYS 43 HG2 -0.03 0.02 0.00 -0.04 1.46 1.41 3k8uA1 LYS 43 HG3 -0.04 0.10 -0.22 -0.04 1.46 1.26 3k8uA1 LYS 43 HD2 -0.02 -0.03 -0.09 -0.04 1.69 1.50 3k8uA1 LYS 43 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.54 3k8uA1 LYS 43 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.86 3k8uA1 LYS 43 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3k8uA1 THR 44 H -0.03 0.40 -0.14 -0.55 8.28 7.96 3k8uA1 THR 44 HA -0.01 0.11 0.45 -0.75 4.39 4.19 3k8uA1 THR 44 HB -0.01 -0.02 0.09 -0.04 4.32 4.33 3k8uA1 THR 44 HG23 0.01 -0.04 -0.25 -0.04 1.22 0.90 3k8uA1 ASN 45 H 0.01 0.41 0.30 -0.55 8.53 8.70 3k8uA1 ASN 45 HA 0.01 0.24 0.86 -0.75 4.76 5.11 3k8uA1 ASN 45 HB2 0.01 -0.19 0.24 -0.04 2.88 2.89 3k8uA1 ASN 45 HB3 0.00 0.15 0.03 -0.04 2.79 2.93 3k8uA1 ASN 45 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 3k8uA1 ASN 45 HD22 0.00 0.06 0.04 -0.04 7.74 7.80 3k8uA1 LYS 46 H 0.01 0.17 0.16 -0.55 8.42 8.21 3k8uA1 LYS 46 HA 0.02 0.06 0.40 -0.75 4.32 4.04 3k8uA1 LYS 46 HB2 0.01 0.03 0.14 -0.04 1.87 2.01 3k8uA1 LYS 46 HB3 0.01 -0.02 0.14 -0.04 1.79 1.88 3k8uA1 LYS 46 HG2 0.02 0.03 -0.22 -0.04 1.46 1.25 3k8uA1 LYS 46 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 3k8uA1 LYS 46 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 3k8uA1 LYS 46 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 3k8uA1 LYS 46 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3k8uA1 LYS 46 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 3k8uA1 GLN 47 H 0.02 0.05 -0.13 -0.55 8.47 7.85 3k8uA1 GLN 47 HA 0.02 0.10 0.49 -0.75 4.36 4.22 3k8uA1 GLN 47 HB2 0.02 0.01 -0.01 -0.04 2.15 2.12 3k8uA1 GLN 47 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 3k8uA1 GLN 47 HG2 0.01 0.03 0.01 -0.04 2.40 2.42 3k8uA1 GLN 47 HG3 0.01 -0.08 0.03 -0.04 2.39 2.31 3k8uA1 GLN 47 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 3k8uA1 GLN 47 HE22 0.01 -0.04 0.02 -0.04 7.69 7.64 3k8uA1 GLY 48 H 0.02 0.21 -0.41 -0.55 8.43 7.71 3k8uA1 GLY 48 HA2 0.04 0.21 0.37 -0.51 4.01 4.12 3k8uA1 GLY 48 HA3 0.06 0.19 1.01 -0.51 4.01 4.76 3k8uA1 THR 49 H 0.09 0.23 0.23 -0.55 8.28 8.28 3k8uA1 THR 49 HA 0.00 0.21 0.97 -0.75 4.39 4.82 3k8uA1 THR 49 HB -0.04 -0.03 0.03 -0.04 4.32 4.24 3k8uA1 THR 49 HG23 -0.08 0.10 -0.09 -0.04 1.22 1.11 3k8uA1 THR 50 H -0.01 0.18 0.14 -0.55 8.28 8.05 3k8uA1 THR 50 HA 0.03 0.24 0.66 -0.75 4.39 4.56 3k8uA1 THR 50 HB -0.00 -0.03 0.16 -0.04 4.32 4.41 3k8uA1 THR 50 HG23 0.00 0.06 -0.01 -0.04 1.22 1.23 3k8uA1 ALA 51 H 0.00 0.23 0.15 -0.55 8.40 8.23 3k8uA1 ALA 51 HA -0.05 0.13 0.38 -0.75 4.34 4.04 3k8uA1 ALA 51 HB3 0.03 0.04 0.06 -0.04 1.41 1.49 3k8uA1 LEU 52 H -0.01 0.07 -0.15 -0.55 8.37 7.73 3k8uA1 LEU 52 HA -0.01 0.11 0.36 -0.75 4.35 4.06 3k8uA1 LEU 52 HB2 -0.01 -0.05 0.09 -0.04 1.64 1.63 3k8uA1 LEU 52 HB3 -0.01 0.09 -0.08 -0.04 1.64 1.59 3k8uA1 LEU 52 HG -0.01 0.04 -0.01 -0.04 1.64 1.63 3k8uA1 LEU 52 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 3k8uA1 LEU 52 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 3k8uA1 GLY 53 H -0.03 -0.01 -0.34 -0.55 8.43 7.50 3k8uA1 GLY 53 HA2 -0.04 0.10 0.38 -0.51 4.01 3.94 3k8uA1 GLY 53 HA3 -0.05 0.16 0.31 -0.51 4.01 3.93 3k8uA1 ILE 54 H -0.11 0.36 -0.26 -0.55 8.25 7.70 3k8uA1 ILE 54 HA -0.12 0.04 0.35 -0.75 4.18 3.69 3k8uA1 ILE 54 HB -0.18 0.10 0.08 -0.04 1.89 1.85 3k8uA1 ILE 54 HG12 -0.28 -0.01 -0.09 -0.04 1.49 1.07 3k8uA1 ILE 54 HG13 -0.30 0.08 -0.09 -0.04 1.21 0.87 3k8uA1 ILE 54 HG23 -0.16 -0.00 -0.20 -0.04 0.93 0.53 3k8uA1 ILE 54 HD13 -0.92 -0.02 -0.12 -0.04 0.88 -0.22 3k8uA1 VAL 55 H -0.06 0.46 -0.18 -0.55 8.24 7.91 3k8uA1 VAL 55 HA -0.02 0.03 0.29 -0.75 4.13 3.68 3k8uA1 VAL 55 HB -0.01 0.06 0.13 -0.04 2.12 2.26 3k8uA1 VAL 55 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.76 3k8uA1 VAL 55 HG23 -0.00 0.03 -0.05 -0.04 0.95 0.89 3k8uA1 GLU 56 H -0.03 0.65 -0.10 -0.55 8.60 8.57 3k8uA1 GLU 56 HA -0.01 -0.00 0.38 -0.75 4.29 3.90 3k8uA1 GLU 56 HB2 -0.04 0.09 0.14 -0.04 2.09 2.24 3k8uA1 GLU 56 HB3 -0.03 0.00 0.00 -0.04 1.99 1.92 3k8uA1 GLU 56 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.25 3k8uA1 GLU 56 HG3 -0.02 0.18 0.06 -0.04 2.34 2.52 3k8uA1 ALA 57 H -0.06 0.50 -0.24 -0.55 8.40 8.06 3k8uA1 ALA 57 HA -0.08 0.06 0.34 -0.75 4.34 3.90 3k8uA1 ALA 57 HB3 -0.10 0.01 -0.08 -0.04 1.41 1.20 3k8uA1 ALA 58 H -0.04 0.59 -0.15 -0.55 8.40 8.26 3k8uA1 ALA 58 HA 0.05 0.00 0.30 -0.75 4.34 3.94 3k8uA1 ALA 58 HB3 -0.02 0.02 -0.00 -0.04 1.41 1.37 3k8uA1 LYS 59 H 0.02 0.50 -0.25 -0.55 8.42 8.15 3k8uA1 LYS 59 HA 0.07 0.23 0.53 -0.75 4.32 4.40 3k8uA1 LYS 59 HB2 0.01 0.12 0.16 -0.04 1.87 2.11 3k8uA1 LYS 59 HB3 0.02 -0.07 0.04 -0.04 1.79 1.73 3k8uA1 LYS 59 HG2 0.04 0.03 0.10 -0.04 1.46 1.59 3k8uA1 LYS 59 HG3 0.03 0.13 0.05 -0.04 1.46 1.63 3k8uA1 LYS 59 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 3k8uA1 LYS 59 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 3k8uA1 LYS 59 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 3k8uA1 LYS 59 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 3k8uA1 LYS 60 H 0.00 0.46 -0.18 -0.55 8.42 8.14 3k8uA1 LYS 60 HA -0.00 0.01 0.49 -0.75 4.32 4.07 3k8uA1 LYS 60 HB2 -0.05 0.15 0.14 -0.04 1.87 2.07 3k8uA1 LYS 60 HB3 -0.03 -0.09 0.07 -0.04 1.79 1.70 3k8uA1 LYS 60 HG2 -0.02 -0.09 0.05 -0.04 1.46 1.36 3k8uA1 LYS 60 HG3 -0.02 0.26 0.10 -0.04 1.46 1.76 3k8uA1 LYS 60 HD2 -0.08 0.03 -0.00 -0.04 1.69 1.60 3k8uA1 LYS 60 HD3 -0.05 -0.08 0.02 -0.04 1.68 1.52 3k8uA1 LYS 60 HE2 -0.03 -0.07 -0.00 -0.04 2.99 2.84 3k8uA1 LYS 60 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 3k8uA1 LEU 61 H 0.05 0.31 -0.46 -0.55 8.37 7.72 3k8uA1 LEU 61 HA -0.01 0.05 0.57 -0.75 4.35 4.21 3k8uA1 LEU 61 HB2 0.36 0.14 0.05 -0.04 1.64 2.15 3k8uA1 LEU 61 HB3 0.18 -0.05 0.06 -0.04 1.64 1.78 3k8uA1 LEU 61 HG -0.09 0.28 -0.09 -0.04 1.64 1.71 3k8uA1 LEU 61 HD13 -0.06 -0.04 -0.14 -0.04 0.93 0.64 3k8uA1 LEU 61 HD23 -0.58 -0.03 -0.11 -0.04 0.89 0.13 3k8uA1 GLY 62 H 0.02 0.33 -0.55 -0.55 8.43 7.69 3k8uA1 GLY 62 HA2 -0.05 0.02 0.27 -0.51 4.01 3.74 3k8uA1 GLY 62 HA3 -0.13 0.08 0.58 -0.51 4.01 4.03 3k8uA1 PHE 63 H 0.16 0.43 0.08 -0.55 8.34 8.45 3k8uA1 PHE 63 HA -0.02 0.15 0.90 -0.75 4.62 4.89 3k8uA1 PHE 63 HB2 0.01 0.06 -0.11 -0.04 3.15 3.07 3k8uA1 PHE 63 HB3 0.00 -0.05 -0.18 -0.04 3.06 2.79 3k8uA1 PHE 63 HD2 -0.05 -0.02 -0.32 -0.04 7.28 6.85 3k8uA1 PHE 63 HE2 0.01 -0.00 -0.10 -0.04 7.38 7.25 3k8uA1 PHE 63 HZ 0.24 0.03 -0.03 -0.04 7.32 7.52 3k8uA1 GLU 64 H 0.11 0.98 0.34 -0.55 8.60 9.48 3k8uA1 GLU 64 HA 0.05 0.04 0.65 -0.75 4.29 4.27 3k8uA1 GLU 64 HB2 0.03 -0.02 0.04 -0.04 2.09 2.09 3k8uA1 GLU 64 HB3 0.05 0.01 0.10 -0.04 1.99 2.11 3k8uA1 GLU 64 HG2 0.04 0.03 -0.18 -0.04 2.34 2.18 3k8uA1 GLU 64 HG3 0.02 -0.02 0.03 -0.04 2.34 2.34 3k8uA1 THR 65 H 0.06 0.16 0.18 -0.55 8.28 8.12 3k8uA1 THR 65 HA 0.09 0.44 1.18 -0.75 4.39 5.34 3k8uA1 THR 65 HB 0.05 -0.04 0.00 -0.04 4.32 4.29 3k8uA1 THR 65 HG23 0.07 0.06 -0.30 -0.04 1.22 1.01 3k8uA1 ARG 66 H 0.11 0.55 0.30 -0.55 8.46 8.86 3k8uA1 ARG 66 HA 0.05 0.07 0.63 -0.75 4.34 4.33 3k8uA1 ARG 66 HB2 0.02 -0.00 0.06 -0.04 1.90 1.93 3k8uA1 ARG 66 HB3 0.03 0.09 -0.17 -0.04 1.80 1.71 3k8uA1 ARG 66 HG2 0.11 0.06 -0.01 -0.04 1.67 1.80 3k8uA1 ARG 66 HG3 0.11 -0.06 -0.13 -0.04 1.67 1.55 3k8uA1 ARG 66 HD2 -0.08 -0.01 -0.08 -0.04 3.22 3.00 3k8uA1 ARG 66 HD3 -0.05 0.03 -0.11 -0.04 3.22 3.05 3k8uA1 SER 67 H 0.05 0.22 0.17 -0.55 8.46 8.35 3k8uA1 SER 67 HA 0.12 0.32 1.11 -0.75 4.49 5.28 3k8uA1 SER 67 HB2 0.04 -0.02 0.12 -0.04 3.95 4.05 3k8uA1 SER 67 HB3 0.07 0.00 0.01 -0.04 3.93 3.97 3k8uA1 ILE 68 H 0.15 0.67 0.38 -0.55 8.25 8.91 3k8uA1 ILE 68 HA 0.03 0.19 0.97 -0.75 4.18 4.61 3k8uA1 ILE 68 HB 0.01 0.03 0.01 -0.04 1.89 1.90 3k8uA1 ILE 68 HG12 0.26 0.04 -0.06 -0.04 1.49 1.69 3k8uA1 ILE 68 HG13 0.20 -0.07 -0.03 -0.04 1.21 1.27 3k8uA1 ILE 68 HG23 -0.01 -0.00 -0.23 -0.04 0.93 0.64 3k8uA1 ILE 68 HD13 0.06 0.00 -0.15 -0.04 0.88 0.75 3k8uA1 LYS 69 H -0.01 0.20 0.15 -0.55 8.42 8.21 3k8uA1 LYS 69 HA -0.07 0.18 0.73 -0.75 4.32 4.41 3k8uA1 LYS 69 HB2 -0.05 -0.03 0.18 -0.04 1.87 1.92 3k8uA1 LYS 69 HB3 -0.10 0.07 0.04 -0.04 1.79 1.76 3k8uA1 LYS 69 HG2 -0.02 -0.06 -0.12 -0.04 1.46 1.23 3k8uA1 LYS 69 HG3 -0.04 0.01 -0.01 -0.04 1.46 1.37 3k8uA1 LYS 69 HD2 -0.03 0.04 -0.15 -0.04 1.69 1.51 3k8uA1 LYS 69 HD3 -0.02 -0.04 -0.09 -0.04 1.68 1.49 3k8uA1 LYS 69 HE2 -0.08 -0.02 -0.00 -0.04 2.99 2.84 3k8uA1 LYS 69 HE3 -0.16 0.08 -0.02 -0.04 2.99 2.85 3k8uA1 ALA 70 H -0.18 0.85 0.27 -0.55 8.40 8.80 3k8uA1 ALA 70 HA -0.05 0.16 0.89 -0.75 4.34 4.59 3k8uA1 ALA 70 HB3 0.20 -0.02 0.01 -0.04 1.41 1.57 3k8uA1 ASP 71 H 0.08 0.14 0.19 -0.55 8.40 8.26 3k8uA1 ASP 71 HA -0.10 0.27 0.71 -0.75 4.63 4.76 3k8uA1 ASP 71 HB2 0.07 -0.07 0.17 -0.04 2.71 2.83 3k8uA1 ASP 71 HB3 -0.04 0.16 -0.04 -0.04 2.70 2.74 3k8uA1 MET 72 H 0.30 0.23 0.13 -0.55 8.47 8.58 3k8uA1 MET 72 HA 0.67 0.13 0.32 -0.75 4.52 4.88 3k8uA1 MET 72 HB2 0.27 0.02 0.09 -0.04 2.15 2.49 3k8uA1 MET 72 HB3 0.36 0.02 0.08 -0.04 2.03 2.45 3k8uA1 MET 72 HG2 0.47 0.02 0.07 -0.04 2.63 3.14 3k8uA1 MET 72 HG3 0.33 0.05 0.03 -0.04 2.56 2.93 3k8uA1 MET 72 HE3 0.17 0.01 0.02 -0.04 2.10 2.26 3k8uA1 THR 73 H 0.16 0.09 -0.35 -0.55 8.28 7.63 3k8uA1 THR 73 HA 0.14 0.11 0.32 -0.75 4.39 4.21 3k8uA1 THR 73 HB 0.06 0.05 0.04 -0.04 4.32 4.43 3k8uA1 THR 73 HG23 0.07 0.00 -0.01 -0.04 1.22 1.24 3k8uA1 LEU 74 H 0.08 0.38 -0.38 -0.55 8.37 7.91 3k8uA1 LEU 74 HA -0.07 0.04 0.35 -0.75 4.35 3.91 3k8uA1 LEU 74 HB2 0.00 -0.03 0.13 -0.04 1.64 1.70 3k8uA1 LEU 74 HB3 -0.46 0.02 0.03 -0.04 1.64 1.19 3k8uA1 LEU 74 HG -0.37 0.03 -0.20 -0.04 1.64 1.06 3k8uA1 LEU 74 HD13 -0.14 -0.01 -0.00 -0.04 0.93 0.74 3k8uA1 LEU 74 HD23 -0.13 -0.00 -0.11 -0.04 0.89 0.60 3k8uA1 PHE 75 H 0.00 0.33 -0.33 -0.55 8.34 7.79 3k8uA1 PHE 75 HA 0.18 0.14 0.33 -0.75 4.62 4.52 3k8uA1 PHE 75 HB2 0.10 0.07 0.02 -0.04 3.15 3.30 3k8uA1 PHE 75 HB3 0.10 -0.00 0.04 -0.04 3.06 3.15 3k8uA1 PHE 75 HD2 0.19 0.07 -0.05 -0.04 7.28 7.45 3k8uA1 PHE 75 HE2 0.01 -0.00 -0.15 -0.04 7.38 7.19 3k8uA1 PHE 75 HZ -0.49 0.00 -0.15 -0.04 7.32 6.64 3k8uA1 ASP 76 H 0.16 0.46 -0.52 -0.55 8.40 7.95 3k8uA1 ASP 76 HA 0.14 0.14 0.66 -0.75 4.63 4.82 3k8uA1 ASP 76 HB2 0.12 0.11 0.06 -0.04 2.71 2.96 3k8uA1 ASP 76 HB3 0.10 -0.05 0.12 -0.04 2.70 2.83 3k8uA1 TYR 77 H 0.20 0.40 -0.26 -0.55 8.29 8.08 3k8uA1 TYR 77 HA 0.02 0.03 0.69 -0.75 4.56 4.54 3k8uA1 TYR 77 HB2 -0.02 -0.00 0.07 -0.04 3.06 3.07 3k8uA1 TYR 77 HB3 -0.04 0.22 0.23 -0.04 2.98 3.34 3k8uA1 TYR 77 HD2 -0.06 0.03 -0.03 -0.04 7.15 7.06 3k8uA1 TYR 77 HE2 -0.06 0.06 -0.14 -0.04 6.85 6.67 3k8uA1 ASN 78 H -0.09 0.19 0.13 -0.55 8.53 8.21 3k8uA1 ASN 78 HA -0.02 0.15 0.33 -0.75 4.76 4.46 3k8uA1 ASN 78 HB2 -0.10 -0.04 0.09 -0.04 2.88 2.78 3k8uA1 ASN 78 HB3 -0.05 0.03 0.09 -0.04 2.79 2.82 3k8uA1 ASN 78 HD21 0.02 -0.01 0.04 -0.04 7.03 7.04 3k8uA1 ASN 78 HD22 -0.01 -0.03 0.04 -0.04 7.74 7.71 3k8uA1 ASP 79 H -1.02 0.00 -0.36 -0.55 8.40 6.47 3k8uA1 ASP 79 HA -0.18 0.22 0.70 -0.75 4.63 4.61 3k8uA1 ASP 79 HB2 -0.94 -0.06 -0.01 -0.04 2.71 1.67 3k8uA1 ASP 79 HB3 -0.19 0.02 0.10 -0.04 2.70 2.60 3k8uA1 LEU 80 H -0.19 0.37 -0.37 -0.55 8.37 7.63 3k8uA1 LEU 80 HA 0.05 -0.06 0.34 -0.75 4.35 3.93 3k8uA1 LEU 80 HB2 0.10 0.09 0.11 -0.04 1.64 1.90 3k8uA1 LEU 80 HB3 -0.06 0.01 0.00 -0.04 1.64 1.55 3k8uA1 LEU 80 HG -0.46 0.06 -0.37 -0.04 1.64 0.83 3k8uA1 LEU 80 HD13 -0.15 -0.04 -0.03 -0.04 0.93 0.68 3k8uA1 LEU 80 HD23 -0.05 0.03 -0.20 -0.04 0.89 0.62 3k8uA1 THR 81 H -0.02 0.06 0.13 -0.55 8.28 7.91 3k8uA1 THR 81 HA 0.10 0.17 0.88 -0.75 4.39 4.78 3k8uA1 THR 81 HB 0.18 0.11 0.01 -0.04 4.32 4.58 3k8uA1 THR 81 HG23 0.07 0.01 0.00 -0.04 1.22 1.26 3k8uA1 TYR 82 H 0.29 0.19 0.17 -0.55 8.29 8.39 3k8uA1 TYR 82 HA 0.28 0.06 0.68 -0.75 4.56 4.83 3k8uA1 TYR 82 HB2 0.10 0.00 0.08 -0.04 3.06 3.20 3k8uA1 TYR 82 HB3 0.02 0.04 0.09 -0.04 2.98 3.09 3k8uA1 TYR 82 HD2 0.03 0.10 -0.19 -0.04 7.15 7.04 3k8uA1 TYR 82 HE2 0.19 -0.01 -0.17 -0.04 6.85 6.82 3k8uA1 PRO 83 HA 0.10 0.20 0.55 -0.51 4.44 4.78 3k8uA1 PRO 83 HB2 -0.31 -0.06 0.06 -0.04 2.28 1.93 3k8uA1 PRO 83 HB3 -0.10 -0.02 0.11 -0.04 2.02 1.97 3k8uA1 PRO 83 HG2 -0.18 -0.02 0.04 -0.04 2.03 1.84 3k8uA1 PRO 83 HG3 -0.34 0.03 0.10 -0.04 2.03 1.78 3k8uA1 PRO 83 HD2 -0.46 0.11 0.41 -0.04 3.68 3.70 3k8uA1 PRO 83 HD3 -0.86 0.09 0.17 -0.04 3.65 3.02 3k8uA1 PHE 84 H -0.46 0.31 0.39 -0.55 8.34 8.03 3k8uA1 PHE 84 HA -0.19 0.15 0.65 -0.75 4.62 4.47 3k8uA1 PHE 84 HB2 -0.88 0.10 0.18 -0.04 3.15 2.50 3k8uA1 PHE 84 HB3 -0.55 0.17 0.08 -0.04 3.06 2.71 3k8uA1 PHE 84 HD2 -0.27 0.15 -0.18 -0.04 7.28 6.94 3k8uA1 PHE 84 HE2 -0.20 -0.02 -0.20 -0.04 7.38 6.92 3k8uA1 PHE 84 HZ -0.02 -0.06 -0.17 -0.04 7.32 7.03 3k8uA1 ILE 85 H -0.02 0.70 0.40 -0.55 8.25 8.79 3k8uA1 ILE 85 HA -0.07 0.31 1.14 -0.75 4.18 4.80 3k8uA1 ILE 85 HB -0.01 -0.03 0.17 -0.04 1.89 1.98 3k8uA1 ILE 85 HG12 -0.08 0.03 -0.10 -0.04 1.49 1.30 3k8uA1 ILE 85 HG13 -0.07 -0.04 -0.17 -0.04 1.21 0.89 3k8uA1 ILE 85 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 3k8uA1 ILE 85 HD13 -0.11 0.00 -0.17 -0.04 0.88 0.56 3k8uA1 VAL 86 H 0.12 0.57 0.38 -0.55 8.24 8.77 3k8uA1 VAL 86 HA 0.38 0.30 1.02 -0.75 4.13 5.08 3k8uA1 VAL 86 HB 0.16 0.02 -0.01 -0.04 2.12 2.26 3k8uA1 VAL 86 HG13 0.17 0.00 -0.22 -0.04 0.97 0.88 3k8uA1 VAL 86 HG23 0.18 -0.01 -0.15 -0.04 0.95 0.92 3k8uA1 HIS 87 H 0.49 0.41 0.24 -0.55 8.41 9.01 3k8uA1 HIS 87 HA -0.26 0.23 0.88 -0.75 4.63 4.73 3k8uA1 HIS 87 HB2 0.16 -0.04 0.05 -0.04 3.26 3.39 3k8uA1 HIS 87 HB3 0.07 -0.13 0.23 -0.04 3.20 3.33 3k8uA1 HIS 87 HD2 -0.70 0.40 0.12 -0.04 6.97 6.75 3k8uA1 HIS 87 HE1 -0.07 -0.02 0.06 -0.04 7.75 7.68 3k8uA1 VAL 88 H -0.19 0.63 0.25 -0.55 8.24 8.37 3k8uA1 VAL 88 HA -0.21 0.23 0.90 -0.75 4.13 4.30 3k8uA1 VAL 88 HB -0.35 0.05 -0.23 -0.04 2.12 1.55 3k8uA1 VAL 88 HG13 -0.40 -0.03 -0.37 -0.04 0.97 0.13 3k8uA1 VAL 88 HG23 -0.79 -0.02 -0.27 -0.04 0.95 -0.17 3k8uA1 ILE 89 H -0.21 0.79 0.26 -0.55 8.25 8.54 3k8uA1 ILE 89 HA -0.16 0.20 0.83 -0.75 4.18 4.29 3k8uA1 ILE 89 HB -0.13 0.04 0.21 -0.04 1.89 1.97 3k8uA1 ILE 89 HG12 -0.29 0.03 0.03 -0.04 1.49 1.22 3k8uA1 ILE 89 HG13 -0.17 -0.01 0.02 -0.04 1.21 1.01 3k8uA1 ILE 89 HG23 -0.09 -0.01 -0.13 -0.04 0.93 0.66 3k8uA1 ILE 89 HD13 -0.28 -0.01 -0.05 -0.04 0.88 0.49 3k8uA1 LYS 90 H -0.09 0.45 0.12 -0.55 8.42 8.33 3k8uA1 LYS 90 HA -0.07 0.16 0.90 -0.75 4.32 4.56 3k8uA1 LYS 90 HB2 -0.21 -0.04 0.15 -0.04 1.87 1.73 3k8uA1 LYS 90 HB3 -0.12 -0.03 0.01 -0.04 1.79 1.62 3k8uA1 LYS 90 HG2 -0.07 0.09 -0.20 -0.04 1.46 1.23 3k8uA1 LYS 90 HG3 -0.17 0.03 -0.45 -0.04 1.46 0.83 3k8uA1 LYS 90 HD2 0.09 0.00 -0.14 -0.04 1.69 1.60 3k8uA1 LYS 90 HD3 -0.51 -0.04 -0.07 -0.04 1.68 1.02 3k8uA1 LYS 90 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 3k8uA1 LYS 90 HE3 -0.09 -0.02 -0.05 -0.04 2.99 2.78 3k8uA1 GLY 91 H -0.05 0.21 0.02 -0.55 8.43 8.07 3k8uA1 GLY 91 HA2 -0.03 0.07 0.32 -0.51 4.01 3.86 3k8uA1 GLY 91 HA3 -0.03 0.01 0.50 -0.51 4.01 3.97 3k8uA1 LYS 92 H -0.02 0.12 0.20 -0.55 8.42 8.17 3k8uA1 LYS 92 HA -0.02 0.18 0.55 -0.75 4.32 4.27 3k8uA1 LYS 92 HB2 -0.01 0.00 0.09 -0.04 1.87 1.91 3k8uA1 LYS 92 HB3 -0.01 0.01 0.16 -0.04 1.79 1.90 3k8uA1 LYS 92 HG2 -0.01 0.04 -0.05 -0.04 1.46 1.40 3k8uA1 LYS 92 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 3k8uA1 LYS 92 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 3k8uA1 LYS 92 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 3k8uA1 LYS 92 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.98 3k8uA1 LYS 92 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 3k8uA1 ARG 93 H -0.03 0.47 -0.28 -0.55 8.46 8.06 3k8uA1 ARG 93 HA 0.01 0.04 0.61 -0.75 4.34 4.24 3k8uA1 ARG 93 HB2 -0.06 0.24 0.28 -0.04 1.90 2.32 3k8uA1 ARG 93 HB3 0.03 -0.07 0.07 -0.04 1.80 1.79 3k8uA1 ARG 93 HG2 0.03 0.02 0.04 -0.04 1.67 1.71 3k8uA1 ARG 93 HG3 -0.02 -0.06 0.06 -0.04 1.67 1.61 3k8uA1 ARG 93 HD2 -0.04 -0.03 0.04 -0.04 3.22 3.16 3k8uA1 ARG 93 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.20 3k8uA1 LEU 94 H 0.02 0.25 0.25 -0.55 8.37 8.34 3k8uA1 LEU 94 HA -0.01 0.17 0.68 -0.75 4.35 4.43 3k8uA1 LEU 94 HB2 0.02 0.00 0.11 -0.04 1.64 1.74 3k8uA1 LEU 94 HB3 0.04 -0.02 0.14 -0.04 1.64 1.76 3k8uA1 LEU 94 HG -0.01 0.13 -0.09 -0.04 1.64 1.63 3k8uA1 LEU 94 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 3k8uA1 LEU 94 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.80 3k8uA1 GLN 95 H 0.05 0.04 -0.22 -0.55 8.47 7.80 3k8uA1 GLN 95 HA -0.05 0.21 0.85 -0.75 4.36 4.62 3k8uA1 GLN 95 HB2 0.06 0.09 0.23 -0.04 2.15 2.49 3k8uA1 GLN 95 HB3 0.10 -0.01 0.25 -0.04 2.02 2.32 3k8uA1 GLN 95 HG2 0.04 -0.11 -0.43 -0.04 2.40 1.86 3k8uA1 GLN 95 HG3 0.04 0.01 -0.18 -0.04 2.39 2.21 3k8uA1 GLN 95 HE21 0.00 -0.15 -0.02 -0.04 6.97 6.76 3k8uA1 GLN 95 HE22 0.02 -0.02 -0.15 -0.04 7.69 7.49 3k8uA1 HIS 96 H -0.01 0.35 -0.05 -0.55 8.41 8.15 3k8uA1 HIS 96 HA 0.01 0.09 0.95 -0.75 4.63 4.93 3k8uA1 HIS 96 HB2 -0.05 -0.08 0.04 -0.04 3.26 3.14 3k8uA1 HIS 96 HB3 -0.15 0.22 0.07 -0.04 3.20 3.31 3k8uA1 HIS 96 HD2 -0.10 0.00 -0.17 -0.04 6.97 6.66 3k8uA1 HIS 96 HE1 0.09 -0.06 0.02 -0.04 7.75 7.76 3k8uA1 TYR 97 H -0.36 0.19 0.23 -0.55 8.29 7.79 3k8uA1 TYR 97 HA -0.03 0.21 1.06 -0.75 4.56 5.05 3k8uA1 TYR 97 HB2 -0.08 -0.05 -0.06 -0.04 3.06 2.83 3k8uA1 TYR 97 HB3 -0.01 0.10 0.09 -0.04 2.98 3.12 3k8uA1 TYR 97 HD2 -0.02 -0.02 -0.36 -0.04 7.15 6.72 3k8uA1 TYR 97 HE2 -0.12 0.02 -0.13 -0.04 6.85 6.57 3k8uA1 TYR 98 H 0.16 0.47 0.36 -0.55 8.29 8.72 3k8uA1 TYR 98 HA 0.01 0.29 1.06 -0.75 4.56 5.17 3k8uA1 TYR 98 HB2 0.05 -0.07 -0.08 -0.04 3.06 2.93 3k8uA1 TYR 98 HB3 -0.04 0.08 -0.01 -0.04 2.98 2.96 3k8uA1 TYR 98 HD2 0.21 0.09 -0.11 -0.04 7.15 7.30 3k8uA1 TYR 98 HE2 0.19 -0.03 -0.12 -0.04 6.85 6.84 3k8uA1 VAL 99 H -0.05 0.56 0.41 -0.55 8.24 8.60 3k8uA1 VAL 99 HA -0.24 0.26 0.94 -0.75 4.13 4.33 3k8uA1 VAL 99 HB -0.45 -0.10 0.16 -0.04 2.12 1.69 3k8uA1 VAL 99 HG13 -0.70 0.03 -0.12 -0.04 0.97 0.14 3k8uA1 VAL 99 HG23 -0.08 0.01 0.01 -0.04 0.95 0.86 3k8uA1 VAL 100 H -0.61 0.75 0.35 -0.55 8.24 8.18 3k8uA1 VAL 100 HA -0.50 0.17 1.08 -0.75 4.13 4.13 3k8uA1 VAL 100 HB -1.40 -0.01 0.10 -0.04 2.12 0.77 3k8uA1 VAL 100 HG13 -0.22 -0.00 -0.10 -0.04 0.97 0.61 3k8uA1 VAL 100 HG23 -0.43 -0.01 -0.20 -0.04 0.95 0.27 3k8uA1 TYR 101 H -0.37 0.64 0.27 -0.55 8.29 8.27 3k8uA1 TYR 101 HA -0.20 0.13 0.84 -0.75 4.56 4.58 3k8uA1 TYR 101 HB2 -0.81 -0.00 -0.05 -0.04 3.06 2.15 3k8uA1 TYR 101 HB3 -0.67 0.02 -0.03 -0.04 2.98 2.26 3k8uA1 TYR 101 HD2 -0.20 0.04 -0.26 -0.04 7.15 6.68 3k8uA1 TYR 101 HE2 -0.06 0.05 -0.23 -0.04 6.85 6.56 3k8uA1 GLY 102 H -0.45 0.28 0.25 -0.55 8.43 7.96 3k8uA1 GLY 102 HA2 -1.87 0.12 0.25 -0.51 4.01 2.01 3k8uA1 GLY 102 HA3 -0.59 0.12 0.48 -0.51 4.01 3.51 3k8uA1 SER 103 H -0.25 0.35 0.19 -0.55 8.46 8.21 3k8uA1 SER 103 HA -0.21 0.08 0.92 -0.75 4.49 4.53 3k8uA1 SER 103 HB2 -0.06 0.06 0.02 -0.04 3.95 3.93 3k8uA1 SER 103 HB3 -0.03 -0.03 -0.11 -0.04 3.93 3.73 3k8uA1 GLN 104 H -0.11 0.70 0.12 -0.55 8.47 8.64 3k8uA1 GLN 104 HA -0.03 0.11 0.70 -0.75 4.36 4.39 3k8uA1 GLN 104 HB2 -0.06 0.06 -0.21 -0.04 2.15 1.90 3k8uA1 GLN 104 HB3 -0.06 -0.05 0.02 -0.04 2.02 1.88 3k8uA1 GLN 104 HG2 -0.02 -0.05 -0.14 -0.04 2.40 2.15 3k8uA1 GLN 104 HG3 -0.02 0.04 0.07 -0.04 2.39 2.44 3k8uA1 GLN 104 HE21 -0.00 0.01 -0.05 -0.04 6.97 6.88 3k8uA1 GLN 104 HE22 -0.02 0.04 -0.07 -0.04 7.69 7.60 3k8uA1 ASN 105 H -0.01 0.20 0.11 -0.55 8.53 8.28 3k8uA1 ASN 105 HA -0.00 0.07 0.34 -0.75 4.76 4.42 3k8uA1 ASN 105 HB2 -0.02 0.17 0.32 -0.04 2.88 3.30 3k8uA1 ASN 105 HB3 -0.01 -0.02 0.20 -0.04 2.79 2.92 3k8uA1 ASN 105 HD21 -0.00 0.04 -0.01 -0.04 7.03 7.01 3k8uA1 ASN 105 HD22 -0.00 0.01 0.04 -0.04 7.74 7.75 3k8uA1 ASN 106 H -0.02 0.17 0.19 -0.55 8.53 8.32 3k8uA1 ASN 106 HA -0.01 0.20 0.75 -0.75 4.76 4.95 3k8uA1 ASN 106 HB2 0.00 0.04 0.08 -0.04 2.88 2.96 3k8uA1 ASN 106 HB3 -0.01 0.01 0.15 -0.04 2.79 2.90 3k8uA1 ASN 106 HD21 0.02 -0.04 0.11 -0.04 7.03 7.07 3k8uA1 ASN 106 HD22 0.00 0.05 0.10 -0.04 7.74 7.85 3k8uA1 GLN 107 H -0.06 0.37 -0.46 -0.55 8.47 7.77 3k8uA1 GLN 107 HA -0.10 0.10 0.98 -0.75 4.36 4.58 3k8uA1 GLN 107 HB2 -0.08 0.15 0.01 -0.04 2.15 2.20 3k8uA1 GLN 107 HB3 -0.10 0.02 -0.05 -0.04 2.02 1.85 3k8uA1 GLN 107 HG2 -0.05 -0.03 -0.23 -0.04 2.40 2.05 3k8uA1 GLN 107 HG3 -0.04 -0.10 -0.27 -0.04 2.39 1.94 3k8uA1 GLN 107 HE21 -0.04 0.07 -0.15 -0.04 6.97 6.82 3k8uA1 GLN 107 HE22 -0.04 -0.12 -0.20 -0.04 7.69 7.29 3k8uA1 LEU 108 H -0.22 0.72 0.34 -0.55 8.37 8.66 3k8uA1 LEU 108 HA -0.33 0.19 1.04 -0.75 4.35 4.50 3k8uA1 LEU 108 HB2 -0.53 -0.04 0.02 -0.04 1.64 1.06 3k8uA1 LEU 108 HB3 -0.65 0.10 0.02 -0.04 1.64 1.08 3k8uA1 LEU 108 HG -0.53 -0.11 -0.22 -0.04 1.64 0.74 3k8uA1 LEU 108 HD13 -1.51 -0.01 -0.10 -0.04 0.93 -0.73 3k8uA1 LEU 108 HD23 -0.85 0.03 -0.07 -0.04 0.89 -0.04 3k8uA1 ILE 109 H -0.33 0.65 0.17 -0.55 8.25 8.19 3k8uA1 ILE 109 HA -0.22 0.21 0.88 -0.75 4.18 4.30 3k8uA1 ILE 109 HB -0.44 -0.13 0.07 -0.04 1.89 1.35 3k8uA1 ILE 109 HG12 -0.18 0.02 -0.19 -0.04 1.49 1.11 3k8uA1 ILE 109 HG13 -0.23 -0.08 -0.32 -0.04 1.21 0.54 3k8uA1 ILE 109 HG23 -0.49 0.02 -0.16 -0.04 0.93 0.26 3k8uA1 ILE 109 HD13 -0.19 0.02 -0.19 -0.04 0.88 0.48 3k8uA1 ILE 110 H -0.19 0.71 0.33 -0.55 8.25 8.55 3k8uA1 ILE 110 HA -0.25 0.21 1.16 -0.75 4.18 4.54 3k8uA1 ILE 110 HB -0.34 0.01 0.03 -0.04 1.89 1.55 3k8uA1 ILE 110 HG12 -0.29 -0.07 -0.14 -0.04 1.49 0.94 3k8uA1 ILE 110 HG13 -0.25 0.16 0.02 -0.04 1.21 1.10 3k8uA1 ILE 110 HG23 -0.35 -0.03 -0.24 -0.04 0.93 0.27 3k8uA1 ILE 110 HD13 -0.76 -0.01 -0.29 -0.04 0.88 -0.22 3k8uA1 GLY 111 H -0.20 0.68 0.30 -0.55 8.43 8.67 3k8uA1 GLY 111 HA2 0.08 0.22 0.73 -0.51 4.01 4.53 3k8uA1 GLY 111 HA3 0.21 0.02 0.25 -0.51 4.01 3.98 3k8uA1 ASP 112 H -0.05 0.75 0.01 -0.55 8.40 8.56 3k8uA1 ASP 112 HA 0.18 0.22 0.95 -0.75 4.63 5.22 3k8uA1 ASP 112 HB2 -0.33 0.01 -0.02 -0.04 2.71 2.32 3k8uA1 ASP 112 HB3 -0.03 0.08 0.14 -0.04 2.70 2.85 3k8uA1 PRO 113 HA 0.06 0.10 0.27 -0.51 4.44 4.37 3k8uA1 PRO 113 HB2 0.04 -0.05 0.04 -0.04 2.28 2.27 3k8uA1 PRO 113 HB3 0.04 0.03 0.09 -0.04 2.02 2.13 3k8uA1 PRO 113 HG2 -0.00 0.08 0.13 -0.04 2.03 2.20 3k8uA1 PRO 113 HG3 0.04 0.09 -0.06 -0.04 2.03 2.06 3k8uA1 PRO 113 HD2 0.07 0.13 0.33 -0.04 3.68 4.17 3k8uA1 PRO 113 HD3 0.12 0.31 0.32 -0.04 3.65 4.36 3k8uA1 ASP 114 H 0.21 0.05 -0.46 -0.55 8.40 7.66 3k8uA1 ASP 114 HA 0.12 0.10 0.41 -0.75 4.63 4.50 3k8uA1 ASP 114 HB2 0.19 0.03 0.07 -0.04 2.71 2.96 3k8uA1 ASP 114 HB3 0.12 -0.01 0.08 -0.04 2.70 2.85 3k8uA1 PRO 115 HA 0.03 0.12 0.45 -0.51 4.44 4.53 3k8uA1 PRO 115 HB2 0.02 -0.01 0.07 -0.04 2.28 2.33 3k8uA1 PRO 115 HB3 0.03 0.11 0.18 -0.04 2.02 2.30 3k8uA1 PRO 115 HG2 0.03 -0.05 0.07 -0.04 2.03 2.04 3k8uA1 PRO 115 HG3 0.04 0.09 0.13 -0.04 2.03 2.24 3k8uA1 PRO 115 HD2 0.06 -0.05 0.23 -0.04 3.68 3.89 3k8uA1 PRO 115 HD3 0.06 0.37 0.29 -0.04 3.65 4.33 3k8uA1 SER 116 H 0.03 0.01 -0.44 -0.55 8.46 7.52 3k8uA1 SER 116 HA 0.01 0.19 0.64 -0.75 4.49 4.59 3k8uA1 SER 116 HB2 0.01 0.02 0.11 -0.04 3.95 4.05 3k8uA1 SER 116 HB3 0.02 -0.03 0.00 -0.04 3.93 3.88 3k8uA1 VAL 117 H 0.03 0.39 -0.30 -0.55 8.24 7.81 3k8uA1 VAL 117 HA -0.00 0.18 0.90 -0.75 4.13 4.45 3k8uA1 VAL 117 HB 0.03 0.01 0.12 -0.04 2.12 2.24 3k8uA1 VAL 117 HG13 -0.05 0.03 -0.16 -0.04 0.97 0.75 3k8uA1 VAL 117 HG23 0.02 -0.04 -0.18 -0.04 0.95 0.70 3k8uA1 LYS 118 H 0.03 0.48 0.19 -0.55 8.42 8.55 3k8uA1 LYS 118 HA 0.03 0.14 0.29 -0.75 4.32 4.02 3k8uA1 LYS 118 HB2 -0.00 0.22 -0.17 -0.04 1.87 1.87 3k8uA1 LYS 118 HB3 0.01 -0.17 0.19 -0.04 1.79 1.78 3k8uA1 LYS 118 HG2 0.03 -0.01 -0.05 -0.04 1.46 1.39 3k8uA1 LYS 118 HG3 0.02 0.01 -0.22 -0.04 1.46 1.22 3k8uA1 LYS 118 HD2 0.00 0.02 -0.06 -0.04 1.69 1.61 3k8uA1 LYS 118 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 3k8uA1 LYS 118 HE2 0.02 -0.04 0.03 -0.04 2.99 2.95 3k8uA1 LYS 118 HE3 0.01 0.17 0.06 -0.04 2.99 3.18 3k8uA1 VAL 119 H -0.01 0.12 0.17 -0.55 8.24 7.98 3k8uA1 VAL 119 HA -0.00 0.23 0.80 -0.75 4.13 4.41 3k8uA1 VAL 119 HB -0.03 -0.01 0.15 -0.04 2.12 2.18 3k8uA1 VAL 119 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.69 3k8uA1 VAL 119 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.85 3k8uA1 THR 120 H -0.09 0.61 0.40 -0.55 8.28 8.65 3k8uA1 THR 120 HA -0.06 0.09 0.68 -0.75 4.39 4.34 3k8uA1 THR 120 HB -0.05 0.20 -0.28 -0.04 4.32 4.15 3k8uA1 THR 120 HG23 -0.12 -0.01 -0.21 -0.04 1.22 0.84 3k8uA1 ARG 121 H -0.07 0.15 0.19 -0.55 8.46 8.18 3k8uA1 ARG 121 HA -0.13 0.28 0.94 -0.75 4.34 4.68 3k8uA1 ARG 121 HB2 -0.06 -0.02 0.12 -0.04 1.90 1.90 3k8uA1 ARG 121 HB3 -0.08 -0.04 -0.03 -0.04 1.80 1.62 3k8uA1 ARG 121 HG2 -0.09 0.03 -0.10 -0.04 1.67 1.47 3k8uA1 ARG 121 HG3 -0.06 -0.01 -0.06 -0.04 1.67 1.50 3k8uA1 ARG 121 HD2 -0.04 -0.00 -0.02 -0.04 3.22 3.12 3k8uA1 ARG 121 HD3 -0.05 -0.03 -0.06 -0.04 3.22 3.04 3k8uA1 MET 122 H -0.15 0.66 0.35 -0.55 8.47 8.79 3k8uA1 MET 122 HA -0.05 0.13 0.84 -0.75 4.52 4.68 3k8uA1 MET 122 HB2 -0.09 0.07 -0.19 -0.04 2.15 1.90 3k8uA1 MET 122 HB3 -0.11 -0.02 0.01 -0.04 2.03 1.87 3k8uA1 MET 122 HG2 0.07 0.09 -0.12 -0.04 2.63 2.63 3k8uA1 MET 122 HG3 0.03 -0.02 0.03 -0.04 2.56 2.57 3k8uA1 MET 122 HE3 -0.00 0.02 -0.11 -0.04 2.10 1.96 3k8uA1 SER 123 H -0.01 0.14 0.16 -0.55 8.46 8.20 3k8uA1 SER 123 HA -0.04 0.25 0.62 -0.75 4.49 4.57 3k8uA1 SER 123 HB2 0.00 0.05 0.21 -0.04 3.95 4.17 3k8uA1 SER 123 HB3 -0.00 0.10 0.18 -0.04 3.93 4.17 3k8uA1 LYS 124 H -0.02 0.66 0.34 -0.55 8.42 8.84 3k8uA1 LYS 124 HA -0.02 0.09 0.43 -0.75 4.32 4.07 3k8uA1 LYS 124 HB2 0.02 0.02 0.12 -0.04 1.87 1.99 3k8uA1 LYS 124 HB3 0.07 -0.00 0.02 -0.04 1.79 1.83 3k8uA1 LYS 124 HG2 -0.20 0.01 -0.12 -0.04 1.46 1.11 3k8uA1 LYS 124 HG3 -0.10 0.01 -0.38 -0.04 1.46 0.95 3k8uA1 LYS 124 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.60 3k8uA1 LYS 124 HD3 0.05 -0.02 -0.06 -0.04 1.68 1.61 3k8uA1 LYS 124 HE2 -0.06 -0.02 -0.14 -0.04 2.99 2.72 3k8uA1 LYS 124 HE3 -0.09 0.01 -0.30 -0.04 2.99 2.57 3k8uA1 GLU 125 H 0.04 0.09 -0.17 -0.55 8.60 8.02 3k8uA1 GLU 125 HA 0.08 0.11 0.34 -0.75 4.29 4.07 3k8uA1 GLU 125 HB2 0.04 -0.02 0.12 -0.04 2.09 2.18 3k8uA1 GLU 125 HB3 0.04 0.03 -0.03 -0.04 1.99 1.98 3k8uA1 GLU 125 HG2 0.03 0.03 -0.02 -0.04 2.34 2.35 3k8uA1 GLU 125 HG3 0.05 0.03 0.02 -0.04 2.34 2.40 3k8uA1 ARG 126 H 0.06 0.04 -0.17 -0.55 8.46 7.83 3k8uA1 ARG 126 HA 0.05 0.09 0.42 -0.75 4.34 4.15 3k8uA1 ARG 126 HB2 0.04 -0.03 0.11 -0.04 1.90 1.98 3k8uA1 ARG 126 HB3 0.07 0.05 0.11 -0.04 1.80 1.98 3k8uA1 ARG 126 HG2 0.06 0.01 -0.05 -0.04 1.67 1.65 3k8uA1 ARG 126 HG3 0.08 0.03 -0.25 -0.04 1.67 1.49 3k8uA1 ARG 126 HD2 0.03 0.03 -0.02 -0.04 3.22 3.23 3k8uA1 ARG 126 HD3 0.03 0.00 0.04 -0.04 3.22 3.25 3k8uA1 PHE 127 H 0.20 0.49 -0.20 -0.55 8.34 8.27 3k8uA1 PHE 127 HA 0.08 0.03 0.35 -0.75 4.62 4.32 3k8uA1 PHE 127 HB2 -0.06 0.02 -0.02 -0.04 3.15 3.05 3k8uA1 PHE 127 HB3 -0.05 0.06 0.06 -0.04 3.06 3.09 3k8uA1 PHE 127 HD2 0.03 0.01 -0.16 -0.04 7.28 7.13 3k8uA1 PHE 127 HE2 -0.56 -0.00 -0.17 -0.04 7.38 6.60 3k8uA1 PHE 127 HZ -0.93 0.01 -0.16 -0.04 7.32 6.21 3k8uA1 GLN 128 H 0.24 0.58 -0.17 -0.55 8.47 8.58 3k8uA1 GLN 128 HA 0.30 -0.03 0.38 -0.75 4.36 4.26 3k8uA1 GLN 128 HB2 0.25 0.03 0.14 -0.04 2.15 2.54 3k8uA1 GLN 128 HB3 0.14 0.11 0.14 -0.04 2.02 2.37 3k8uA1 GLN 128 HG2 0.11 0.06 -0.10 -0.04 2.40 2.43 3k8uA1 GLN 128 HG3 0.23 -0.07 0.07 -0.04 2.39 2.58 3k8uA1 GLN 128 HE21 0.09 -0.05 -0.03 -0.04 6.97 6.95 3k8uA1 GLN 128 HE22 0.10 0.08 -0.00 -0.04 7.69 7.82 3k8uA1 SER 129 H 0.06 0.30 -0.42 -0.55 8.46 7.86 3k8uA1 SER 129 HA 0.01 0.03 0.44 -0.75 4.49 4.22 3k8uA1 SER 129 HB2 0.02 0.13 0.15 -0.04 3.95 4.21 3k8uA1 SER 129 HB3 0.00 -0.06 0.07 -0.04 3.93 3.90 3k8uA1 GLU 130 H -0.05 0.29 -0.15 -0.55 8.60 8.14 3k8uA1 GLU 130 HA -0.08 0.18 0.80 -0.75 4.29 4.44 3k8uA1 GLU 130 HB2 -0.13 -0.00 0.06 -0.04 2.09 1.97 3k8uA1 GLU 130 HB3 -0.13 -0.08 -0.01 -0.04 1.99 1.73 3k8uA1 GLU 130 HG2 -0.03 0.04 0.02 -0.04 2.34 2.33 3k8uA1 GLU 130 HG3 0.00 0.12 0.02 -0.04 2.34 2.45 3k8uA1 TRP 131 H -0.12 0.53 0.04 -0.55 7.97 7.88 3k8uA1 TRP 131 HA -0.35 0.11 0.66 -0.75 4.62 4.28 3k8uA1 TRP 131 HB2 -1.19 0.03 0.03 -0.04 3.23 2.06 3k8uA1 TRP 131 HB3 -0.32 0.05 0.08 -0.04 3.23 2.99 3k8uA1 TRP 131 HD1 -0.10 0.35 0.13 -0.04 7.22 7.57 3k8uA1 TRP 131 HE1 0.18 0.47 -0.21 -0.04 10.20 10.60 3k8uA1 TRP 131 HE3 0.22 0.02 -0.14 -0.04 7.59 7.65 3k8uA1 TRP 131 HZ2 0.21 0.06 -0.30 -0.04 7.44 7.37 3k8uA1 TRP 131 HZ3 0.33 -0.17 -0.63 -0.04 7.13 6.61 3k8uA1 TRP 131 HH2 0.09 0.01 -0.24 -0.04 7.19 7.00 3k8uA1 THR 132 H -0.07 0.54 0.39 -0.55 8.28 8.60 3k8uA1 THR 132 HA -0.24 0.18 0.57 -0.75 4.39 4.15 3k8uA1 THR 132 HB -0.15 -0.01 0.17 -0.04 4.32 4.29 3k8uA1 THR 132 HG23 -0.42 0.04 0.00 -0.04 1.22 0.79 3k8uA1 GLY 133 H -1.82 0.08 -0.22 -0.55 8.43 5.92 3k8uA1 GLY 133 HA2 -2.50 0.02 0.24 -0.51 4.01 1.25 3k8uA1 GLY 133 HA3 -0.78 0.25 0.81 -0.51 4.01 3.78 3k8uA1 LEU 134 H -0.20 0.02 -0.21 -0.55 8.37 7.44 3k8uA1 LEU 134 HA 0.07 0.31 0.71 -0.75 4.35 4.69 3k8uA1 LEU 134 HB2 0.08 0.03 0.06 -0.04 1.64 1.78 3k8uA1 LEU 134 HB3 0.24 -0.11 0.17 -0.04 1.64 1.89 3k8uA1 LEU 134 HG 0.20 0.03 -0.31 -0.04 1.64 1.52 3k8uA1 LEU 134 HD13 0.08 0.06 -0.05 -0.04 0.93 0.99 3k8uA1 LEU 134 HD23 0.15 -0.02 -0.04 -0.04 0.89 0.93 3k8uA1 ALA 135 H 0.23 0.65 0.45 -0.55 8.40 9.18 3k8uA1 ALA 135 HA 0.37 0.30 1.04 -0.75 4.34 5.30 3k8uA1 ALA 135 HB3 0.33 -0.01 -0.03 -0.04 1.41 1.66 3k8uA1 ILE 136 H 0.09 0.80 0.35 -0.55 8.25 8.94 3k8uA1 ILE 136 HA 0.12 0.28 1.18 -0.75 4.18 5.01 3k8uA1 ILE 136 HB 0.01 -0.07 0.13 -0.04 1.89 1.92 3k8uA1 ILE 136 HG12 0.07 0.02 -0.07 -0.04 1.49 1.47 3k8uA1 ILE 136 HG13 0.12 -0.08 -0.35 -0.04 1.21 0.85 3k8uA1 ILE 136 HG23 0.01 0.00 -0.18 -0.04 0.93 0.73 3k8uA1 ILE 136 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.72 3k8uA1 PHE 137 H 0.28 0.62 0.34 -0.55 8.34 9.03 3k8uA1 PHE 137 HA 0.10 0.15 0.98 -0.75 4.62 5.10 3k8uA1 PHE 137 HB2 -0.02 -0.05 0.11 -0.04 3.15 3.16 3k8uA1 PHE 137 HB3 0.01 0.11 -0.01 -0.04 3.06 3.13 3k8uA1 PHE 137 HD2 -0.07 0.10 -0.08 -0.04 7.28 7.19 3k8uA1 PHE 137 HE2 -0.48 0.05 -0.08 -0.04 7.38 6.83 3k8uA1 PHE 137 HZ -1.09 -0.05 -0.10 -0.04 7.32 6.04 3k8uA1 LEU 138 H 0.18 0.30 0.23 -0.55 8.37 8.54 3k8uA1 LEU 138 HA 0.11 0.34 1.02 -0.75 4.35 5.06 3k8uA1 LEU 138 HB2 -0.02 0.04 -0.05 -0.04 1.64 1.57 3k8uA1 LEU 138 HB3 -0.14 0.01 -0.07 -0.04 1.64 1.40 3k8uA1 LEU 138 HG -0.02 -0.04 -0.24 -0.04 1.64 1.29 3k8uA1 LEU 138 HD13 -0.25 -0.01 -0.12 -0.04 0.93 0.51 3k8uA1 LEU 138 HD23 -0.01 0.03 -0.30 -0.04 0.89 0.58 3k8uA1 ALA 139 H 0.17 0.46 0.23 -0.55 8.40 8.71 3k8uA1 ALA 139 HA -0.15 0.19 0.69 -0.75 4.34 4.32 3k8uA1 ALA 139 HB3 0.05 0.01 -0.08 -0.04 1.41 1.35 3k8uA1 PRO 140 HA -0.32 0.12 0.60 -0.51 4.44 4.33 3k8uA1 PRO 140 HB2 -0.11 -0.03 0.14 -0.04 2.28 2.24 3k8uA1 PRO 140 HB3 -0.20 0.09 0.11 -0.04 2.02 1.98 3k8uA1 PRO 140 HG2 -0.22 0.06 0.12 -0.04 2.03 1.96 3k8uA1 PRO 140 HG3 -0.18 0.05 0.07 -0.04 2.03 1.93 3k8uA1 PRO 140 HD2 -0.27 0.09 0.23 -0.04 3.68 3.68 3k8uA1 PRO 140 HD3 -0.96 0.16 0.18 -0.04 3.65 2.98 3k8uA1 GLN 141 H -0.15 0.46 0.27 -0.55 8.47 8.51 3k8uA1 GLN 141 HA -0.03 0.17 0.61 -0.75 4.36 4.36 3k8uA1 GLN 141 HB2 -0.02 -0.04 0.05 -0.04 2.15 2.09 3k8uA1 GLN 141 HB3 -0.02 -0.03 -0.02 -0.04 2.02 1.92 3k8uA1 GLN 141 HG2 -0.09 0.50 0.06 -0.04 2.40 2.84 3k8uA1 GLN 141 HG3 -0.06 -0.05 0.06 -0.04 2.39 2.31 3k8uA1 GLN 141 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 3k8uA1 GLN 141 HE22 -0.04 0.01 -0.00 -0.04 7.69 7.62