============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 30 0.840 92.337 60.572 11.929 -99.200 -91.000 TYR 32 0.840 93.734 54.587 9.603 -99.200 -91.000 TRP 35 1.040 106.571 53.717 5.607 -99.200 -91.000 TRP6 35 1.020 107.814 55.313 4.365 -99.200 -91.000 TYR 36 0.840 103.179 48.553 0.280 -99.200 -91.000 PHE 46 1.000 102.376 44.916 4.963 -99.200 -91.000 TYR 49 0.840 99.437 46.436 10.084 -99.200 -91.000 PHE 62 1.000 113.687 47.146 6.954 -99.200 -91.000 PHE 71 1.000 102.089 59.415 8.580 -99.200 -91.000 PHE 83 1.000 122.487 49.507 0.467 -99.200 -91.000 TYR 86 0.840 113.358 50.697 1.526 -99.200 -91.000 TYR 87 0.840 108.077 52.908 -4.934 -99.200 -91.000 HIS 90 0.900 95.108 57.754 2.979 -99.200 -91.000 HIS 91 0.900 97.180 51.090 6.045 -99.200 -91.000 TYR 92 0.840 90.012 53.999 7.161 -99.200 -91.000 PHE 99 1.000 101.029 52.512 -4.078 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hb3D1 ASP 1 HA 0.04 -0.05 0.25 -0.75 4.63 4.11 3hb3D1 ASP 1 HB2 0.02 -0.02 0.08 -0.04 2.71 2.75 3hb3D1 ASP 1 HB3 0.02 -0.06 0.16 -0.04 2.70 2.78 3hb3D1 ILE 2 H 0.01 0.04 0.10 -0.55 8.25 7.85 3hb3D1 ILE 2 HA -0.02 0.09 0.65 -0.75 4.18 4.14 3hb3D1 ILE 2 HB -0.09 -0.14 0.11 -0.04 1.89 1.73 3hb3D1 ILE 2 HG12 -0.41 0.04 -0.03 -0.04 1.49 1.05 3hb3D1 ILE 2 HG13 -0.07 -0.04 -0.04 -0.04 1.21 1.01 3hb3D1 ILE 2 HG23 -0.07 0.03 0.01 -0.04 0.93 0.86 3hb3D1 ILE 2 HD13 -0.15 -0.02 -0.34 -0.04 0.88 0.33 3hb3D1 GLU 3 H -0.03 0.05 0.20 -0.55 8.60 8.28 3hb3D1 GLU 3 HA 0.01 0.33 1.15 -0.75 4.29 5.02 3hb3D1 GLU 3 HB2 0.02 0.01 -0.04 -0.04 2.09 2.04 3hb3D1 GLU 3 HB3 0.01 0.11 -0.14 -0.04 1.99 1.93 3hb3D1 GLU 3 HG2 -0.00 -0.11 0.06 -0.04 2.34 2.25 3hb3D1 GLU 3 HG3 0.01 -0.01 -0.12 -0.04 2.34 2.18 3hb3D1 LEU 4 H 0.02 0.31 0.17 -0.55 8.37 8.32 3hb3D1 LEU 4 HA 0.01 0.41 1.24 -0.75 4.35 5.26 3hb3D1 LEU 4 HB2 0.01 0.05 -0.24 -0.04 1.64 1.42 3hb3D1 LEU 4 HB3 -0.01 -0.06 -0.24 -0.04 1.64 1.28 3hb3D1 LEU 4 HG -0.05 -0.02 -0.53 -0.04 1.64 1.00 3hb3D1 LEU 4 HD13 -0.08 -0.01 -0.37 -0.04 0.93 0.44 3hb3D1 LEU 4 HD23 -0.07 0.02 -0.29 -0.04 0.89 0.51 3hb3D1 THR 5 H 0.04 0.55 0.40 -0.55 8.28 8.73 3hb3D1 THR 5 HA 0.05 0.21 1.20 -0.75 4.39 5.09 3hb3D1 THR 5 HB 0.05 -0.01 0.11 -0.04 4.32 4.42 3hb3D1 THR 5 HG23 0.04 0.01 -0.17 -0.04 1.22 1.06 3hb3D1 GLN 6 H 0.06 0.20 0.26 -0.55 8.47 8.44 3hb3D1 GLN 6 HA 0.11 0.38 0.91 -0.75 4.36 5.01 3hb3D1 GLN 6 HB2 0.07 -0.17 -0.07 -0.04 2.15 1.94 3hb3D1 GLN 6 HB3 0.07 -0.02 0.07 -0.04 2.02 2.09 3hb3D1 GLN 6 HG2 0.12 0.17 -0.39 -0.04 2.40 2.26 3hb3D1 GLN 6 HG3 0.22 0.21 -0.11 -0.04 2.39 2.67 3hb3D1 GLN 6 HE21 0.30 0.01 -0.58 -0.04 6.97 6.66 3hb3D1 GLN 6 HE22 0.32 0.11 -0.26 -0.04 7.69 7.81 3hb3D1 THR 7 H 0.12 0.69 0.41 -0.55 8.28 8.95 3hb3D1 THR 7 HA 0.06 0.01 0.57 -0.75 4.39 4.27 3hb3D1 THR 7 HB 0.04 -0.06 0.12 -0.04 4.32 4.39 3hb3D1 THR 7 HG23 0.05 -0.00 -0.27 -0.04 1.22 0.95 3hb3D1 PRO 8 HA 0.04 0.04 0.45 -0.51 4.44 4.46 3hb3D1 PRO 8 HB2 0.03 0.03 0.08 -0.04 2.28 2.38 3hb3D1 PRO 8 HB3 0.02 0.02 0.17 -0.04 2.02 2.19 3hb3D1 PRO 8 HG2 0.03 0.01 -0.12 -0.04 2.03 1.91 3hb3D1 PRO 8 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 3hb3D1 PRO 8 HD2 0.02 0.13 0.55 -0.04 3.68 4.34 3hb3D1 PRO 8 HD3 0.02 0.09 0.18 -0.04 3.65 3.90 3hb3D1 VAL 9 H 0.03 0.10 0.21 -0.55 8.24 8.04 3hb3D1 VAL 9 HA 0.03 0.27 0.67 -0.75 4.13 4.35 3hb3D1 VAL 9 HB 0.03 -0.06 0.16 -0.04 2.12 2.21 3hb3D1 VAL 9 HG13 0.03 0.01 -0.03 -0.04 0.97 0.94 3hb3D1 VAL 9 HG23 0.03 0.01 0.15 -0.04 0.95 1.09 3hb3D1 SER 10 H 0.03 0.13 -0.14 -0.55 8.46 7.94 3hb3D1 SER 10 HA 0.05 0.17 0.65 -0.75 4.49 4.60 3hb3D1 SER 10 HB2 0.04 0.07 0.13 -0.04 3.95 4.16 3hb3D1 SER 10 HB3 0.03 -0.00 -0.35 -0.04 3.93 3.57 3hb3D1 LEU 11 H 0.06 0.84 0.32 -0.55 8.37 9.05 3hb3D1 LEU 11 HA 0.04 0.02 0.44 -0.75 4.35 4.09 3hb3D1 LEU 11 HB2 0.02 -0.01 0.17 -0.04 1.64 1.78 3hb3D1 LEU 11 HB3 0.02 0.09 -0.18 -0.04 1.64 1.53 3hb3D1 LEU 11 HG 0.03 -0.05 -0.22 -0.04 1.64 1.37 3hb3D1 LEU 11 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.81 3hb3D1 LEU 11 HD23 -0.00 0.00 -0.21 -0.04 0.89 0.65 3hb3D1 SER 12 H 0.04 0.19 0.19 -0.55 8.46 8.34 3hb3D1 SER 12 HA 0.11 0.25 0.78 -0.75 4.49 4.88 3hb3D1 SER 12 HB2 0.03 -0.04 0.05 -0.04 3.95 3.95 3hb3D1 SER 12 HB3 0.03 0.04 -0.15 -0.04 3.93 3.81 3hb3D1 ALA 13 H 0.25 0.67 0.28 -0.55 8.40 9.05 3hb3D1 ALA 13 HA 0.07 0.13 0.41 -0.75 4.34 4.20 3hb3D1 ALA 13 HB3 0.08 0.01 -0.03 -0.04 1.41 1.43 3hb3D1 SER 14 H 0.10 0.24 0.18 -0.55 8.46 8.42 3hb3D1 SER 14 HA 0.11 0.14 0.90 -0.75 4.49 4.89 3hb3D1 SER 14 HB2 0.02 0.07 0.12 -0.04 3.95 4.11 3hb3D1 SER 14 HB3 0.04 -0.05 -0.07 -0.04 3.93 3.80 3hb3D1 VAL 15 H 0.11 0.12 0.11 -0.55 8.24 8.04 3hb3D1 VAL 15 HA 0.15 0.12 0.35 -0.75 4.13 3.99 3hb3D1 VAL 15 HB 0.07 -0.05 0.16 -0.04 2.12 2.26 3hb3D1 VAL 15 HG13 0.04 0.02 -0.08 -0.04 0.97 0.91 3hb3D1 VAL 15 HG23 0.16 0.00 -0.04 -0.04 0.95 1.03 3hb3D1 GLY 16 H 0.01 0.65 0.21 -0.55 8.43 8.75 3hb3D1 GLY 16 HA2 -0.01 0.03 0.33 -0.51 4.01 3.85 3hb3D1 GLY 16 HA3 0.01 0.13 0.62 -0.51 4.01 4.26 3hb3D1 GLU 17 H 0.00 0.32 -0.26 -0.55 8.60 8.12 3hb3D1 GLU 17 HA -0.03 0.10 0.51 -0.75 4.29 4.12 3hb3D1 GLU 17 HB2 0.01 0.16 0.10 -0.04 2.09 2.31 3hb3D1 GLU 17 HB3 -0.02 0.02 0.13 -0.04 1.99 2.08 3hb3D1 GLU 17 HG2 -0.00 0.02 0.06 -0.04 2.34 2.37 3hb3D1 GLU 17 HG3 0.01 0.06 -0.07 -0.04 2.34 2.31 3hb3D1 THR 18 H -0.05 0.24 0.23 -0.55 8.28 8.15 3hb3D1 THR 18 HA -0.13 0.46 0.94 -0.75 4.39 4.91 3hb3D1 THR 18 HB -0.07 -0.04 0.12 -0.04 4.32 4.29 3hb3D1 THR 18 HG23 -0.10 0.02 -0.12 -0.04 1.22 0.97 3hb3D1 VAL 19 H -0.17 0.50 0.31 -0.55 8.24 8.33 3hb3D1 VAL 19 HA -0.09 0.17 0.89 -0.75 4.13 4.35 3hb3D1 VAL 19 HB -0.11 0.03 0.02 -0.04 2.12 2.02 3hb3D1 VAL 19 HG13 -0.07 -0.01 -0.25 -0.04 0.97 0.59 3hb3D1 VAL 19 HG23 -0.23 0.02 -0.19 -0.04 0.95 0.51 3hb3D1 THR 20 H -0.09 0.28 0.21 -0.55 8.28 8.13 3hb3D1 THR 20 HA -0.18 0.31 1.00 -0.75 4.39 4.76 3hb3D1 THR 20 HB -0.07 -0.04 0.03 -0.04 4.32 4.21 3hb3D1 THR 20 HG23 -0.07 -0.00 -0.17 -0.04 1.22 0.94 3hb3D1 ILE 21 H -0.21 0.54 0.42 -0.55 8.25 8.44 3hb3D1 ILE 21 HA -0.02 0.21 1.02 -0.75 4.18 4.64 3hb3D1 ILE 21 HB -0.34 -0.01 0.09 -0.04 1.89 1.59 3hb3D1 ILE 21 HG12 -0.03 0.07 -0.08 -0.04 1.49 1.40 3hb3D1 ILE 21 HG13 -0.17 -0.07 -0.39 -0.04 1.21 0.54 3hb3D1 ILE 21 HG23 0.27 0.00 -0.25 -0.04 0.93 0.91 3hb3D1 ILE 21 HD13 -0.27 -0.01 -0.14 -0.04 0.88 0.42 3hb3D1 THR 22 H 0.13 0.84 0.43 -0.55 8.28 9.13 3hb3D1 THR 22 HA 0.24 0.27 1.13 -0.75 4.39 5.27 3hb3D1 THR 22 HB 0.10 -0.00 0.11 -0.04 4.32 4.48 3hb3D1 THR 22 HG23 0.11 0.00 -0.13 -0.04 1.22 1.16 3hb3D1 CYS 23 H 0.40 0.70 0.35 -0.55 8.50 9.40 3hb3D1 CYS 23 HA 0.16 0.25 0.95 -0.75 4.58 5.18 3hb3D1 CYS 23 HB2 0.04 -0.01 -0.21 -0.04 2.97 2.74 3hb3D1 CYS 23 HB3 0.23 0.00 0.02 -0.04 2.97 3.19 3hb3D1 ARG 24 H 0.09 0.42 0.35 -0.55 8.46 8.77 3hb3D1 ARG 24 HA 0.18 0.36 1.33 -0.75 4.34 5.45 3hb3D1 ARG 24 HB2 0.08 -0.00 0.02 -0.04 1.90 1.96 3hb3D1 ARG 24 HB3 0.08 0.01 0.06 -0.04 1.80 1.91 3hb3D1 ARG 24 HG2 0.04 -0.06 -0.15 -0.04 1.67 1.46 3hb3D1 ARG 24 HG3 0.04 0.11 -0.03 -0.04 1.67 1.76 3hb3D1 ARG 24 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.13 3hb3D1 ARG 24 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.14 3hb3D1 ALA 25 H 0.15 0.58 0.38 -0.55 8.40 8.95 3hb3D1 ALA 25 HA 0.02 0.30 1.07 -0.75 4.34 4.97 3hb3D1 ALA 25 HB3 0.04 -0.00 0.11 -0.04 1.41 1.51 3hb3D1 SER 26 H -0.02 0.34 0.32 -0.55 8.46 8.56 3hb3D1 SER 26 HA -0.00 0.09 0.33 -0.75 4.49 4.16 3hb3D1 SER 26 HB2 -0.00 0.02 0.15 -0.04 3.95 4.08 3hb3D1 SER 26 HB3 -0.01 0.03 0.19 -0.04 3.93 4.11 3hb3D1 GLU 27 H -0.03 0.21 -0.58 -0.55 8.60 7.65 3hb3D1 GLU 27 HA -0.04 0.08 0.65 -0.75 4.29 4.22 3hb3D1 GLU 27 HB2 -0.07 -0.10 -0.14 -0.04 2.09 1.74 3hb3D1 GLU 27 HB3 -0.07 0.08 -0.10 -0.04 1.99 1.86 3hb3D1 GLU 27 HG2 -0.03 0.03 0.08 -0.04 2.34 2.38 3hb3D1 GLU 27 HG3 -0.03 -0.00 -0.29 -0.04 2.34 1.98 3hb3D1 ASN 28 H -0.07 0.11 0.09 -0.55 8.53 8.11 3hb3D1 ASN 28 HA -0.06 0.07 0.35 -0.75 4.76 4.36 3hb3D1 ASN 28 HB2 -0.09 0.02 0.14 -0.04 2.88 2.91 3hb3D1 ASN 28 HB3 -0.21 0.04 0.16 -0.04 2.79 2.74 3hb3D1 ASN 28 HD21 0.05 -0.02 0.02 -0.04 7.03 7.04 3hb3D1 ASN 28 HD22 -0.13 0.06 0.02 -0.04 7.74 7.65 3hb3D1 ILE 29 H 0.05 0.86 0.44 -0.55 8.25 9.04 3hb3D1 ILE 29 HA -0.08 0.29 1.05 -0.75 4.18 4.68 3hb3D1 ILE 29 HB 0.09 -0.08 0.06 -0.04 1.89 1.91 3hb3D1 ILE 29 HG12 0.06 0.12 0.05 -0.04 1.49 1.67 3hb3D1 ILE 29 HG13 0.29 0.01 -0.18 -0.04 1.21 1.29 3hb3D1 ILE 29 HG23 -0.52 0.05 -0.10 -0.04 0.93 0.32 3hb3D1 ILE 29 HD13 -0.22 -0.03 -0.27 -0.04 0.88 0.32 3hb3D1 TYR 30 H 0.04 -0.00 0.16 -0.55 8.29 7.94 3hb3D1 TYR 30 HA -0.05 -0.01 0.35 -0.75 4.56 4.10 3hb3D1 TYR 30 HB2 -0.22 0.45 0.10 -0.04 3.06 3.35 3hb3D1 TYR 30 HB3 -0.37 -0.09 0.27 -0.04 2.98 2.74 3hb3D1 TYR 30 HD2 0.01 -0.01 -0.03 -0.04 7.15 7.08 3hb3D1 TYR 30 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 3hb3D1 SER 31 H -0.51 0.17 0.21 -0.55 8.46 7.79 3hb3D1 SER 31 HA 0.16 0.24 0.65 -0.75 4.49 4.79 3hb3D1 SER 31 HB2 -0.04 0.03 0.05 -0.04 3.95 3.96 3hb3D1 SER 31 HB3 -0.09 0.04 0.04 -0.04 3.93 3.88 3hb3D1 TYR 32 H -0.06 0.37 -0.20 -0.55 8.29 7.85 3hb3D1 TYR 32 HA -0.26 -0.01 0.09 -0.75 4.56 3.63 3hb3D1 TYR 32 HB2 0.05 0.21 0.21 -0.04 3.06 3.50 3hb3D1 TYR 32 HB3 -0.34 -0.10 0.14 -0.04 2.98 2.65 3hb3D1 TYR 32 HD2 -0.01 0.10 0.01 -0.04 7.15 7.20 3hb3D1 TYR 32 HE2 -0.19 0.03 0.01 -0.04 6.85 6.65 3hb3D1 LEU 33 H 0.05 0.61 0.40 -0.55 8.37 8.88 3hb3D1 LEU 33 HA -0.07 0.25 1.12 -0.75 4.35 4.89 3hb3D1 LEU 33 HB2 -1.04 -0.04 -0.29 -0.04 1.64 0.23 3hb3D1 LEU 33 HB3 -0.46 0.02 -0.04 -0.04 1.64 1.12 3hb3D1 LEU 33 HG -0.52 0.21 -0.11 -0.04 1.64 1.18 3hb3D1 LEU 33 HD13 -0.35 -0.01 -0.25 -0.04 0.93 0.28 3hb3D1 LEU 33 HD23 -0.58 -0.02 -0.19 -0.04 0.89 0.06 3hb3D1 ALA 34 H 0.06 0.76 0.34 -0.55 8.40 9.02 3hb3D1 ALA 34 HA 0.09 0.18 0.78 -0.75 4.34 4.64 3hb3D1 ALA 34 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.38 3hb3D1 TRP 35 H 0.04 0.32 0.28 -0.55 7.97 8.06 3hb3D1 TRP 35 HA 0.09 0.30 0.83 -0.75 4.62 5.09 3hb3D1 TRP 35 HB2 -0.07 -0.06 -0.00 -0.04 3.23 3.06 3hb3D1 TRP 35 HB3 0.09 0.05 -0.06 -0.04 3.23 3.26 3hb3D1 TRP 35 HD1 -0.00 0.00 -0.28 -0.04 7.22 6.90 3hb3D1 TRP 35 HE1 0.07 0.07 -0.18 -0.04 10.20 10.12 3hb3D1 TRP 35 HE3 0.18 0.02 -0.23 -0.04 7.59 7.53 3hb3D1 TRP 35 HZ2 0.11 -0.02 -0.36 -0.04 7.44 7.13 3hb3D1 TRP 35 HZ3 0.09 -0.01 -0.32 -0.04 7.13 6.85 3hb3D1 TRP 35 HH2 0.07 -0.01 -0.53 -0.04 7.19 6.67 3hb3D1 TYR 36 H 0.55 0.44 0.30 -0.55 8.29 9.02 3hb3D1 TYR 36 HA 0.19 0.23 0.82 -0.75 4.56 5.05 3hb3D1 TYR 36 HB2 0.28 -0.02 -0.03 -0.04 3.06 3.25 3hb3D1 TYR 36 HB3 0.16 -0.01 -0.15 -0.04 2.98 2.94 3hb3D1 TYR 36 HD2 0.25 0.05 -0.46 -0.04 7.15 6.95 3hb3D1 TYR 36 HE2 0.12 -0.02 -0.21 -0.04 6.85 6.70 3hb3D1 GLN 37 H 0.16 0.66 0.30 -0.55 8.47 9.05 3hb3D1 GLN 37 HA -0.25 0.33 1.09 -0.75 4.36 4.78 3hb3D1 GLN 37 HB2 -0.11 -0.01 -0.03 -0.04 2.15 1.96 3hb3D1 GLN 37 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.00 3hb3D1 GLN 37 HG2 -0.12 -0.10 -0.48 -0.04 2.40 1.66 3hb3D1 GLN 37 HG3 -0.58 0.07 -0.08 -0.04 2.39 1.76 3hb3D1 GLN 37 HE21 0.17 -0.00 -0.04 -0.04 6.97 7.05 3hb3D1 GLN 37 HE22 0.01 -0.06 -0.06 -0.04 7.69 7.53 3hb3D1 GLN 38 H -0.09 0.81 0.26 -0.55 8.47 8.89 3hb3D1 GLN 38 HA 0.02 0.24 0.86 -0.75 4.36 4.73 3hb3D1 GLN 38 HB2 0.03 -0.04 -0.17 -0.04 2.15 1.93 3hb3D1 GLN 38 HB3 0.20 -0.02 -0.05 -0.04 2.02 2.11 3hb3D1 GLN 38 HG2 0.08 -0.15 -0.30 -0.04 2.40 2.00 3hb3D1 GLN 38 HG3 0.03 0.26 -0.25 -0.04 2.39 2.38 3hb3D1 GLN 38 HE21 -0.07 -0.09 -0.03 -0.04 6.97 6.74 3hb3D1 GLN 38 HE22 -0.03 0.34 -0.06 -0.04 7.69 7.91 3hb3D1 LYS 39 H 0.01 0.22 0.02 -0.55 8.42 8.12 3hb3D1 LYS 39 HA 0.03 0.15 0.96 -0.75 4.32 4.70 3hb3D1 LYS 39 HB2 0.03 0.04 -0.01 -0.04 1.87 1.88 3hb3D1 LYS 39 HB3 0.04 0.01 0.14 -0.04 1.79 1.95 3hb3D1 LYS 39 HG2 0.00 -0.10 -0.16 -0.04 1.46 1.16 3hb3D1 LYS 39 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.41 3hb3D1 LYS 39 HD2 0.06 -0.05 0.04 -0.04 1.69 1.69 3hb3D1 LYS 39 HD3 0.04 0.20 -0.03 -0.04 1.68 1.86 3hb3D1 LYS 39 HE2 0.04 -0.08 -0.00 -0.04 2.99 2.90 3hb3D1 LYS 39 HE3 0.06 -0.08 0.06 -0.04 2.99 2.99 3hb3D1 GLN 40 H 0.04 0.14 0.12 -0.55 8.47 8.22 3hb3D1 GLN 40 HA 0.03 -0.01 0.39 -0.75 4.36 4.03 3hb3D1 GLN 40 HB2 0.04 0.01 0.13 -0.04 2.15 2.29 3hb3D1 GLN 40 HB3 0.03 0.01 0.15 -0.04 2.02 2.17 3hb3D1 GLN 40 HG2 0.02 -0.00 -0.01 -0.04 2.40 2.37 3hb3D1 GLN 40 HG3 0.02 0.04 -0.05 -0.04 2.39 2.36 3hb3D1 GLN 40 HE21 0.02 -0.00 0.00 -0.04 6.97 6.95 3hb3D1 GLN 40 HE22 0.02 -0.00 0.01 -0.04 7.69 7.67 3hb3D1 GLY 41 H 0.02 0.11 0.20 -0.55 8.43 8.22 3hb3D1 GLY 41 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 3hb3D1 GLY 41 HA3 0.01 0.00 0.27 -0.51 4.01 3.78 3hb3D1 LYS 42 H 0.01 0.57 -0.36 -0.55 8.42 8.08 3hb3D1 LYS 42 HA -0.00 0.11 0.79 -0.75 4.32 4.47 3hb3D1 LYS 42 HB2 0.01 0.05 0.00 -0.04 1.87 1.89 3hb3D1 LYS 42 HB3 0.01 -0.07 0.13 -0.04 1.79 1.82 3hb3D1 LYS 42 HG2 0.01 0.00 -0.61 -0.04 1.46 0.82 3hb3D1 LYS 42 HG3 0.02 -0.11 -0.24 -0.04 1.46 1.09 3hb3D1 LYS 42 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.57 3hb3D1 LYS 42 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.60 3hb3D1 LYS 42 HE2 0.01 -0.04 0.01 -0.04 2.99 2.92 3hb3D1 LYS 42 HE3 0.01 0.12 -0.14 -0.04 2.99 2.94 3hb3D1 SER 43 H -0.01 0.06 0.10 -0.55 8.46 8.07 3hb3D1 SER 43 HA -0.04 0.12 0.76 -0.75 4.49 4.58 3hb3D1 SER 43 HB2 -0.01 -0.06 0.08 -0.04 3.95 3.93 3hb3D1 SER 43 HB3 -0.03 0.16 0.07 -0.04 3.93 4.08 3hb3D1 PRO 44 HA 0.04 0.21 0.50 -0.51 4.44 4.68 3hb3D1 PRO 44 HB2 -0.12 -0.03 -0.08 -0.04 2.28 2.01 3hb3D1 PRO 44 HB3 -0.02 0.00 -0.13 -0.04 2.02 1.83 3hb3D1 PRO 44 HG2 -0.31 0.02 -0.01 -0.04 2.03 1.69 3hb3D1 PRO 44 HG3 -0.21 0.05 -0.04 -0.04 2.03 1.80 3hb3D1 PRO 44 HD2 -0.12 0.06 0.17 -0.04 3.68 3.76 3hb3D1 PRO 44 HD3 -0.11 0.13 0.19 -0.04 3.65 3.82 3hb3D1 GLN 45 H 0.13 0.87 0.36 -0.55 8.47 9.28 3hb3D1 GLN 45 HA 0.16 0.11 0.84 -0.75 4.36 4.71 3hb3D1 GLN 45 HB2 0.06 -0.07 0.15 -0.04 2.15 2.25 3hb3D1 GLN 45 HB3 0.08 0.06 -0.09 -0.04 2.02 2.03 3hb3D1 GLN 45 HG2 0.05 0.09 -0.17 -0.04 2.40 2.33 3hb3D1 GLN 45 HG3 0.03 -0.01 -0.00 -0.04 2.39 2.36 3hb3D1 GLN 45 HE21 0.03 -0.04 -0.01 -0.04 6.97 6.91 3hb3D1 GLN 45 HE22 0.03 0.02 -0.04 -0.04 7.69 7.66 3hb3D1 PHE 46 H 0.39 0.13 0.08 -0.55 8.34 8.39 3hb3D1 PHE 46 HA -0.02 0.06 0.44 -0.75 4.62 4.34 3hb3D1 PHE 46 HB2 0.15 0.00 0.11 -0.04 3.15 3.37 3hb3D1 PHE 46 HB3 0.04 0.00 0.14 -0.04 3.06 3.20 3hb3D1 PHE 46 HD2 -0.18 0.01 -0.03 -0.04 7.28 7.04 3hb3D1 PHE 46 HE2 -0.13 0.01 -0.12 -0.04 7.38 7.10 3hb3D1 PHE 46 HZ -0.11 -0.03 -0.25 -0.04 7.32 6.89 3hb3D1 LEU 47 H -0.39 0.61 0.45 -0.55 8.37 8.50 3hb3D1 LEU 47 HA -0.38 0.19 0.96 -0.75 4.35 4.37 3hb3D1 LEU 47 HB2 -0.04 0.01 -0.20 -0.04 1.64 1.37 3hb3D1 LEU 47 HB3 -0.21 -0.02 -0.19 -0.04 1.64 1.18 3hb3D1 LEU 47 HG -0.04 0.01 -0.17 -0.04 1.64 1.40 3hb3D1 LEU 47 HD13 0.26 -0.01 -0.24 -0.04 0.93 0.91 3hb3D1 LEU 47 HD23 -0.59 0.02 -0.03 -0.04 0.89 0.25 3hb3D1 VAL 48 H -0.47 0.29 0.28 -0.55 8.24 7.80 3hb3D1 VAL 48 HA -0.22 0.25 0.63 -0.75 4.13 4.04 3hb3D1 VAL 48 HB -0.04 0.09 -0.28 -0.04 2.12 1.86 3hb3D1 VAL 48 HG13 -0.03 0.02 -0.42 -0.04 0.97 0.49 3hb3D1 VAL 48 HG23 0.24 0.02 -0.35 -0.04 0.95 0.81 3hb3D1 TYR 49 H 0.16 0.69 0.16 -0.55 8.29 8.75 3hb3D1 TYR 49 HA 0.06 0.13 0.36 -0.75 4.56 4.36 3hb3D1 TYR 49 HB2 -0.27 -0.08 0.10 -0.04 3.06 2.77 3hb3D1 TYR 49 HB3 0.30 0.04 -0.04 -0.04 2.98 3.23 3hb3D1 TYR 49 HD2 0.17 0.00 -0.12 -0.04 7.15 7.17 3hb3D1 TYR 49 HE2 0.12 0.05 -0.11 -0.04 6.85 6.87 3hb3D1 ASN 50 H 0.74 0.10 0.00 -0.55 8.53 8.83 3hb3D1 ASN 50 HA 0.26 -0.01 0.19 -0.75 4.76 4.45 3hb3D1 ASN 50 HB2 -0.22 -0.01 -0.09 -0.04 2.88 2.52 3hb3D1 ASN 50 HB3 -0.08 -0.03 0.43 -0.04 2.79 3.07 3hb3D1 ASN 50 HD21 0.00 -0.01 0.04 -0.04 7.03 7.02 3hb3D1 ASN 50 HD22 -0.03 0.02 0.09 -0.04 7.74 7.77 3hb3D1 ALA 51 H 0.23 0.28 -0.15 -0.55 8.40 8.21 3hb3D1 ALA 51 HA 0.27 0.09 0.31 -0.75 4.34 4.26 3hb3D1 ALA 51 HB3 0.31 0.00 -0.27 -0.04 1.41 1.41 3hb3D1 LYS 52 H 0.02 1.09 0.17 -0.55 8.42 9.15 3hb3D1 LYS 52 HA 0.04 0.14 0.68 -0.75 4.32 4.43 3hb3D1 LYS 52 HB2 0.01 0.07 0.26 -0.04 1.87 2.17 3hb3D1 LYS 52 HB3 0.06 -0.04 -0.33 -0.04 1.79 1.44 3hb3D1 LYS 52 HG2 0.01 0.05 0.07 -0.04 1.46 1.55 3hb3D1 LYS 52 HG3 -0.03 -0.00 -0.07 -0.04 1.46 1.31 3hb3D1 LYS 52 HD2 -0.01 0.02 0.06 -0.04 1.69 1.72 3hb3D1 LYS 52 HD3 0.00 -0.06 0.03 -0.04 1.68 1.62 3hb3D1 LYS 52 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3hb3D1 LYS 52 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 3hb3D1 THR 53 H -0.18 0.45 0.11 -0.55 8.28 8.12 3hb3D1 THR 53 HA -0.09 0.08 0.74 -0.75 4.39 4.37 3hb3D1 THR 53 HB -0.97 -0.07 0.15 -0.04 4.32 3.39 3hb3D1 THR 53 HG23 -0.04 0.05 -0.05 -0.04 1.22 1.13 3hb3D1 LEU 54 H -0.02 0.15 0.17 -0.55 8.37 8.13 3hb3D1 LEU 54 HA -0.09 0.16 0.62 -0.75 4.35 4.28 3hb3D1 LEU 54 HB2 -0.00 -0.09 0.06 -0.04 1.64 1.57 3hb3D1 LEU 54 HB3 -0.06 0.09 0.08 -0.04 1.64 1.70 3hb3D1 LEU 54 HG -0.01 -0.03 0.11 -0.04 1.64 1.67 3hb3D1 LEU 54 HD13 0.02 0.03 -0.10 -0.04 0.93 0.84 3hb3D1 LEU 54 HD23 -0.03 0.03 -0.12 -0.04 0.89 0.73 3hb3D1 GLY 55 H -0.23 0.47 0.11 -0.55 8.43 8.23 3hb3D1 GLY 55 HA2 0.17 0.05 0.50 -0.51 4.01 4.22 3hb3D1 GLY 55 HA3 -0.14 0.04 0.14 -0.51 4.01 3.54 3hb3D1 GLU 56 H 0.13 0.07 0.08 -0.55 8.60 8.34 3hb3D1 GLU 56 HA 0.05 0.02 0.32 -0.75 4.29 3.92 3hb3D1 GLU 56 HB2 0.06 -0.00 0.13 -0.04 2.09 2.24 3hb3D1 GLU 56 HB3 0.04 0.02 0.05 -0.04 1.99 2.06 3hb3D1 GLU 56 HG2 0.05 0.01 0.04 -0.04 2.34 2.40 3hb3D1 GLU 56 HG3 0.07 -0.01 0.07 -0.04 2.34 2.43 3hb3D1 GLY 57 H 0.02 0.11 0.16 -0.55 8.43 8.18 3hb3D1 GLY 57 HA2 0.01 -0.05 0.31 -0.51 4.01 3.77 3hb3D1 GLY 57 HA3 0.01 0.07 0.26 -0.51 4.01 3.83 3hb3D1 VAL 58 H -0.04 0.57 -0.36 -0.55 8.24 7.86 3hb3D1 VAL 58 HA -0.12 0.07 0.43 -0.75 4.13 3.76 3hb3D1 VAL 58 HB -0.14 -0.05 0.13 -0.04 2.12 2.03 3hb3D1 VAL 58 HG13 -0.44 0.03 0.02 -0.04 0.97 0.54 3hb3D1 VAL 58 HG23 -0.19 0.03 -0.04 -0.04 0.95 0.72 3hb3D1 PRO 59 HA 0.05 0.08 0.46 -0.51 4.44 4.52 3hb3D1 PRO 59 HB2 0.15 -0.09 0.02 -0.04 2.28 2.32 3hb3D1 PRO 59 HB3 0.08 0.05 0.12 -0.04 2.02 2.23 3hb3D1 PRO 59 HG2 0.41 -0.01 0.08 -0.04 2.03 2.47 3hb3D1 PRO 59 HG3 0.13 0.04 0.09 -0.04 2.03 2.26 3hb3D1 PRO 59 HD2 -0.22 0.08 0.21 -0.04 3.68 3.71 3hb3D1 PRO 59 HD3 -0.04 0.22 0.28 -0.04 3.65 4.07 3hb3D1 SER 60 H 0.05 0.11 0.18 -0.55 8.46 8.26 3hb3D1 SER 60 HA 0.06 0.20 0.19 -0.75 4.49 4.18 3hb3D1 SER 60 HB2 0.01 0.02 0.14 -0.04 3.95 4.09 3hb3D1 SER 60 HB3 0.02 0.02 0.14 -0.04 3.93 4.07 3hb3D1 ARG 61 H 0.09 0.01 -0.53 -0.55 8.46 7.48 3hb3D1 ARG 61 HA -0.08 -0.01 0.37 -0.75 4.34 3.86 3hb3D1 ARG 61 HB2 0.01 -0.01 -0.04 -0.04 1.90 1.83 3hb3D1 ARG 61 HB3 -0.44 -0.03 -0.12 -0.04 1.80 1.17 3hb3D1 ARG 61 HG2 -0.10 0.05 0.03 -0.04 1.67 1.60 3hb3D1 ARG 61 HG3 -0.02 -0.12 0.00 -0.04 1.67 1.49 3hb3D1 ARG 61 HD2 -0.21 0.22 -0.07 -0.04 3.22 3.11 3hb3D1 ARG 61 HD3 -0.07 0.08 0.04 -0.04 3.22 3.23 3hb3D1 PHE 62 H 0.20 0.30 -0.47 -0.55 8.34 7.82 3hb3D1 PHE 62 HA -0.13 0.22 0.70 -0.75 4.62 4.65 3hb3D1 PHE 62 HB2 -0.07 0.12 0.06 -0.04 3.15 3.22 3hb3D1 PHE 62 HB3 -0.12 -0.04 -0.12 -0.04 3.06 2.74 3hb3D1 PHE 62 HD2 -0.08 0.09 -0.06 -0.04 7.28 7.19 3hb3D1 PHE 62 HE2 0.10 -0.02 -0.08 -0.04 7.38 7.33 3hb3D1 PHE 62 HZ 0.08 0.01 -0.06 -0.04 7.32 7.31 3hb3D1 SER 63 H -0.11 0.67 0.40 -0.55 8.46 8.88 3hb3D1 SER 63 HA -0.02 0.14 0.37 -0.75 4.49 4.22 3hb3D1 SER 63 HB2 -0.05 0.03 -0.03 -0.04 3.95 3.86 3hb3D1 SER 63 HB3 -0.03 0.05 0.23 -0.04 3.93 4.14 3hb3D1 GLY 64 H -0.04 0.22 0.22 -0.55 8.43 8.29 3hb3D1 GLY 64 HA2 -0.14 0.24 1.02 -0.51 4.01 4.62 3hb3D1 GLY 64 HA3 0.02 0.26 0.52 -0.51 4.01 4.30 3hb3D1 SER 65 H 0.06 0.52 0.39 -0.55 8.46 8.88 3hb3D1 SER 65 HA 0.05 0.12 0.32 -0.75 4.49 4.24 3hb3D1 SER 65 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.94 3hb3D1 SER 65 HB3 -0.00 0.04 0.18 -0.04 3.93 4.10 3hb3D1 GLY 66 H 0.01 0.12 0.15 -0.55 8.43 8.16 3hb3D1 GLY 66 HA2 -0.16 -0.02 0.37 -0.51 4.01 3.69 3hb3D1 GLY 66 HA3 -0.25 0.31 0.85 -0.51 4.01 4.40 3hb3D1 SER 67 H -0.50 0.37 0.29 -0.55 8.46 8.07 3hb3D1 SER 67 HA 0.07 0.29 0.24 -0.75 4.49 4.35 3hb3D1 SER 67 HB2 -0.00 -0.14 0.03 -0.04 3.95 3.79 3hb3D1 SER 67 HB3 -0.01 0.12 0.08 -0.04 3.93 4.08 3hb3D1 GLY 68 H 0.08 0.15 0.19 -0.55 8.43 8.31 3hb3D1 GLY 68 HA2 0.01 -0.20 0.54 -0.51 4.01 3.84 3hb3D1 GLY 68 HA3 -0.05 0.12 0.59 -0.51 4.01 4.16 3hb3D1 THR 69 H -0.25 0.41 0.45 -0.55 8.28 8.34 3hb3D1 THR 69 HA 0.10 0.13 0.74 -0.75 4.39 4.61 3hb3D1 THR 69 HB -0.05 -0.09 0.00 -0.04 4.32 4.14 3hb3D1 THR 69 HG23 -0.03 0.01 -0.12 -0.04 1.22 1.04 3hb3D1 GLN 70 H -0.35 0.14 0.26 -0.55 8.47 7.98 3hb3D1 GLN 70 HA 0.02 0.30 1.27 -0.75 4.36 5.20 3hb3D1 GLN 70 HB2 -0.12 -0.06 0.18 -0.04 2.15 2.10 3hb3D1 GLN 70 HB3 -0.02 0.07 -0.01 -0.04 2.02 2.01 3hb3D1 GLN 70 HG2 -0.07 -0.11 -0.05 -0.04 2.40 2.13 3hb3D1 GLN 70 HG3 -0.04 0.00 0.00 -0.04 2.39 2.31 3hb3D1 GLN 70 HE21 0.01 0.02 -0.06 -0.04 6.97 6.90 3hb3D1 GLN 70 HE22 -0.01 -0.05 -0.09 -0.04 7.69 7.49 3hb3D1 PHE 71 H 0.37 0.75 0.37 -0.55 8.34 9.27 3hb3D1 PHE 71 HA 0.13 0.26 1.20 -0.75 4.62 5.45 3hb3D1 PHE 71 HB2 0.27 -0.06 0.07 -0.04 3.15 3.40 3hb3D1 PHE 71 HB3 0.37 0.16 0.10 -0.04 3.06 3.65 3hb3D1 PHE 71 HD2 0.10 0.20 -0.27 -0.04 7.28 7.27 3hb3D1 PHE 71 HE2 0.03 0.06 -0.41 -0.04 7.38 7.01 3hb3D1 PHE 71 HZ 0.02 0.02 -0.55 -0.04 7.32 6.76 3hb3D1 SER 72 H 0.20 0.47 0.30 -0.55 8.46 8.88 3hb3D1 SER 72 HA 0.17 0.26 0.73 -0.75 4.49 4.90 3hb3D1 SER 72 HB2 -0.05 -0.00 0.07 -0.04 3.95 3.92 3hb3D1 SER 72 HB3 0.04 -0.02 -0.05 -0.04 3.93 3.86 3hb3D1 LEU 73 H -0.38 0.63 0.38 -0.55 8.37 8.46 3hb3D1 LEU 73 HA -0.59 0.32 0.99 -0.75 4.35 4.31 3hb3D1 LEU 73 HB2 -2.71 -0.03 -0.08 -0.04 1.64 -1.21 3hb3D1 LEU 73 HB3 -1.09 -0.07 0.09 -0.04 1.64 0.53 3hb3D1 LEU 73 HG -0.50 0.01 -0.36 -0.04 1.64 0.75 3hb3D1 LEU 73 HD13 -0.45 0.06 -0.14 -0.04 0.93 0.36 3hb3D1 LEU 73 HD23 -0.34 -0.02 -0.17 -0.04 0.89 0.32 3hb3D1 LYS 74 H -0.26 0.84 0.38 -0.55 8.42 8.82 3hb3D1 LYS 74 HA -0.24 0.29 1.17 -0.75 4.32 4.78 3hb3D1 LYS 74 HB2 -0.14 -0.07 -0.10 -0.04 1.87 1.52 3hb3D1 LYS 74 HB3 -0.14 0.03 0.10 -0.04 1.79 1.73 3hb3D1 LYS 74 HG2 -0.15 0.01 -0.28 -0.04 1.46 1.00 3hb3D1 LYS 74 HG3 -0.13 0.04 -0.07 -0.04 1.46 1.26 3hb3D1 LYS 74 HD2 -0.09 -0.03 -0.10 -0.04 1.69 1.44 3hb3D1 LYS 74 HD3 -0.09 0.01 -0.10 -0.04 1.68 1.46 3hb3D1 LYS 74 HE2 -0.09 0.00 -0.13 -0.04 2.99 2.73 3hb3D1 LYS 74 HE3 -0.07 -0.03 -0.11 -0.04 2.99 2.75 3hb3D1 ILE 75 H -0.27 0.54 0.30 -0.55 8.25 8.27 3hb3D1 ILE 75 HA -0.46 0.42 1.12 -0.75 4.18 4.50 3hb3D1 ILE 75 HB -0.38 -0.11 0.08 -0.04 1.89 1.44 3hb3D1 ILE 75 HG12 -0.73 0.05 -0.25 -0.04 1.49 0.51 3hb3D1 ILE 75 HG13 -0.45 -0.06 -0.33 -0.04 1.21 0.32 3hb3D1 ILE 75 HG23 -0.65 0.01 -0.23 -0.04 0.93 0.02 3hb3D1 ILE 75 HD13 -0.53 -0.01 -0.16 -0.04 0.88 0.14 3hb3D1 ASN 76 H -0.24 0.74 0.28 -0.55 8.53 8.77 3hb3D1 ASN 76 HA -0.13 -0.01 0.65 -0.75 4.76 4.51 3hb3D1 ASN 76 HB2 -0.11 0.03 0.12 -0.04 2.88 2.88 3hb3D1 ASN 76 HB3 -0.09 -0.04 0.04 -0.04 2.79 2.67 3hb3D1 ASN 76 HD21 -0.09 -0.05 -0.12 -0.04 7.03 6.73 3hb3D1 ASN 76 HD22 -0.11 0.25 -0.03 -0.04 7.74 7.80 3hb3D1 SER 77 H -0.09 0.04 0.03 -0.55 8.46 7.90 3hb3D1 SER 77 HA -0.06 0.15 -0.00 -0.75 4.49 3.82 3hb3D1 SER 77 HB2 -0.04 -0.05 0.11 -0.04 3.95 3.93 3hb3D1 SER 77 HB3 -0.04 0.10 0.14 -0.04 3.93 4.09 3hb3D1 LEU 78 H -0.10 0.38 -0.03 -0.55 8.37 8.08 3hb3D1 LEU 78 HA -0.20 0.09 0.16 -0.75 4.35 3.65 3hb3D1 LEU 78 HB2 -0.07 -0.18 0.04 -0.04 1.64 1.39 3hb3D1 LEU 78 HB3 -0.25 0.09 -0.21 -0.04 1.64 1.23 3hb3D1 LEU 78 HG -0.21 0.16 -0.19 -0.04 1.64 1.35 3hb3D1 LEU 78 HD13 -0.11 -0.04 -0.24 -0.04 0.93 0.50 3hb3D1 LEU 78 HD23 -0.46 -0.00 -0.19 -0.04 0.89 0.19 3hb3D1 LEU 79 H -0.09 0.13 0.18 -0.55 8.37 8.04 3hb3D1 LEU 79 HA 0.05 0.20 0.84 -0.75 4.35 4.68 3hb3D1 LEU 79 HB2 0.03 0.02 0.13 -0.04 1.64 1.78 3hb3D1 LEU 79 HB3 0.06 -0.09 0.14 -0.04 1.64 1.70 3hb3D1 LEU 79 HG 0.04 -0.02 0.07 -0.04 1.64 1.68 3hb3D1 LEU 79 HD13 0.02 0.03 -0.03 -0.04 0.93 0.91 3hb3D1 LEU 79 HD23 0.01 0.04 0.02 -0.04 0.89 0.91 3hb3D1 PRO 80 HA 0.54 0.10 0.49 -0.51 4.44 5.06 3hb3D1 PRO 80 HB2 0.11 0.07 0.02 -0.04 2.28 2.44 3hb3D1 PRO 80 HB3 0.11 0.02 0.12 -0.04 2.02 2.23 3hb3D1 PRO 80 HG2 0.08 0.04 0.07 -0.04 2.03 2.18 3hb3D1 PRO 80 HG3 0.07 0.07 0.09 -0.04 2.03 2.21 3hb3D1 PRO 80 HD2 0.08 0.10 0.24 -0.04 3.68 4.06 3hb3D1 PRO 80 HD3 0.09 0.16 0.20 -0.04 3.65 4.06 3hb3D1 GLU 81 H 0.11 0.09 -0.18 -0.55 8.60 8.08 3hb3D1 GLU 81 HA 0.14 0.22 0.83 -0.75 4.29 4.73 3hb3D1 GLU 81 HB2 0.08 0.06 0.12 -0.04 2.09 2.31 3hb3D1 GLU 81 HB3 0.08 -0.03 0.06 -0.04 1.99 2.06 3hb3D1 GLU 81 HG2 0.11 0.06 -0.36 -0.04 2.34 2.10 3hb3D1 GLU 81 HG3 0.08 0.04 -0.06 -0.04 2.34 2.35 3hb3D1 ASP 82 H 0.06 0.15 -0.49 -0.55 8.40 7.57 3hb3D1 ASP 82 HA 0.19 0.11 0.55 -0.75 4.63 4.72 3hb3D1 ASP 82 HB2 -0.26 0.17 0.04 -0.04 2.71 2.62 3hb3D1 ASP 82 HB3 -0.14 0.01 -0.03 -0.04 2.70 2.50 3hb3D1 PHE 83 H 0.15 0.10 -0.33 -0.55 8.34 7.71 3hb3D1 PHE 83 HA 0.13 0.06 0.32 -0.75 4.62 4.38 3hb3D1 PHE 83 HB2 0.05 0.08 0.05 -0.04 3.15 3.29 3hb3D1 PHE 83 HB3 0.06 0.01 0.05 -0.04 3.06 3.14 3hb3D1 PHE 83 HD2 0.05 0.13 -0.29 -0.04 7.28 7.13 3hb3D1 PHE 83 HE2 0.02 0.01 -0.31 -0.04 7.38 7.06 3hb3D1 PHE 83 HZ 0.00 -0.11 -0.55 -0.04 7.32 6.62 3hb3D1 GLY 84 H 0.25 0.58 0.36 -0.55 8.43 9.07 3hb3D1 GLY 84 HA2 0.09 -0.10 0.41 -0.51 4.01 3.90 3hb3D1 GLY 84 HA3 0.01 0.20 0.71 -0.51 4.01 4.43 3hb3D1 SER 85 H -0.04 0.65 0.34 -0.55 8.46 8.87 3hb3D1 SER 85 HA 0.11 0.29 1.12 -0.75 4.49 5.26 3hb3D1 SER 85 HB2 0.14 0.02 0.04 -0.04 3.95 4.11 3hb3D1 SER 85 HB3 -0.07 0.01 -0.16 -0.04 3.93 3.66 3hb3D1 TYR 86 H 0.14 0.29 0.31 -0.55 8.29 8.47 3hb3D1 TYR 86 HA 0.31 0.46 1.11 -0.75 4.56 5.68 3hb3D1 TYR 86 HB2 0.17 -0.02 0.08 -0.04 3.06 3.25 3hb3D1 TYR 86 HB3 0.39 -0.02 0.01 -0.04 2.98 3.32 3hb3D1 TYR 86 HD2 0.15 0.03 -0.14 -0.04 7.15 7.15 3hb3D1 TYR 86 HE2 0.17 0.03 -0.16 -0.04 6.85 6.84 3hb3D1 TYR 87 H 0.63 0.48 0.32 -0.55 8.29 9.17 3hb3D1 TYR 87 HA 0.22 0.03 0.75 -0.75 4.56 4.81 3hb3D1 TYR 87 HB2 0.32 -0.04 -0.05 -0.04 3.06 3.25 3hb3D1 TYR 87 HB3 0.27 0.12 0.01 -0.04 2.98 3.35 3hb3D1 TYR 87 HD2 0.11 0.11 -0.26 -0.04 7.15 7.07 3hb3D1 TYR 87 HE2 0.01 0.03 -0.21 -0.04 6.85 6.64 3hb3D1 CYS 88 H 0.02 0.01 0.16 -0.55 8.50 8.14 3hb3D1 CYS 88 HA -0.77 0.36 0.86 -0.75 4.58 4.28 3hb3D1 CYS 88 HB2 -0.97 0.07 -0.00 -0.04 2.97 2.03 3hb3D1 CYS 88 HB3 -2.15 0.02 -0.09 -0.04 2.97 0.70 3hb3D1 GLN 89 H -0.31 0.62 0.35 -0.55 8.47 8.59 3hb3D1 GLN 89 HA -0.26 0.21 0.85 -0.75 4.36 4.41 3hb3D1 GLN 89 HB2 -0.39 0.05 -0.28 -0.04 2.15 1.49 3hb3D1 GLN 89 HB3 0.09 -0.10 -0.21 -0.04 2.02 1.76 3hb3D1 GLN 89 HG2 -0.42 0.07 -0.14 -0.04 2.40 1.87 3hb3D1 GLN 89 HG3 -1.58 0.00 -0.18 -0.04 2.39 0.58 3hb3D1 GLN 89 HE21 -0.03 -0.05 -0.16 -0.04 6.97 6.69 3hb3D1 GLN 89 HE22 -0.20 0.12 -0.18 -0.04 7.69 7.40 3hb3D1 HIS 90 H -0.13 0.56 0.26 -0.55 8.41 8.55 3hb3D1 HIS 90 HA -0.12 0.18 0.62 -0.75 4.63 4.56 3hb3D1 HIS 90 HB2 -0.10 -0.03 0.04 -0.04 3.26 3.14 3hb3D1 HIS 90 HB3 -0.10 -0.12 0.21 -0.04 3.20 3.16 3hb3D1 HIS 90 HD2 -0.01 0.19 0.12 -0.04 6.97 7.23 3hb3D1 HIS 90 HE1 0.03 -0.03 0.07 -0.04 7.75 7.78 3hb3D1 HIS 91 H -0.15 0.46 0.18 -0.55 8.41 8.36 3hb3D1 HIS 91 HA -0.19 0.29 0.84 -0.75 4.63 4.81 3hb3D1 HIS 91 HB2 -0.03 0.03 0.06 -0.04 3.26 3.28 3hb3D1 HIS 91 HB3 -0.00 -0.01 -0.23 -0.04 3.20 2.91 3hb3D1 HIS 91 HD2 0.08 -0.01 -0.39 -0.04 6.97 6.61 3hb3D1 HIS 91 HE1 0.37 0.03 -0.04 -0.04 7.75 8.07 3hb3D1 TYR 92 H -0.67 0.28 0.01 -0.55 8.29 7.36 3hb3D1 TYR 92 HA -0.35 0.18 0.86 -0.75 4.56 4.50 3hb3D1 TYR 92 HB2 -1.16 -0.04 -0.04 -0.04 3.06 1.78 3hb3D1 TYR 92 HB3 -0.65 0.00 0.09 -0.04 2.98 2.38 3hb3D1 TYR 92 HD2 -0.33 0.02 -0.14 -0.04 7.15 6.66 3hb3D1 TYR 92 HE2 -0.07 0.00 -0.01 -0.04 6.85 6.72 3hb3D1 GLY 93 H -0.97 0.15 0.11 -0.55 8.43 7.18 3hb3D1 GLY 93 HA2 -0.27 -0.02 0.30 -0.51 4.01 3.51 3hb3D1 GLY 93 HA3 -0.15 0.22 0.71 -0.51 4.01 4.28 3hb3D1 THR 94 H -0.08 0.12 0.10 -0.55 8.28 7.87 3hb3D1 THR 94 HA -0.11 0.08 0.57 -0.75 4.39 4.17 3hb3D1 THR 94 HB -0.03 0.02 0.11 -0.04 4.32 4.37 3hb3D1 THR 94 HG23 -0.04 0.06 -0.00 -0.04 1.22 1.20 3hb3D1 PRO 95 HA -0.06 0.00 0.41 -0.51 4.44 4.28 3hb3D1 PRO 95 HB2 -0.04 0.02 -0.00 -0.04 2.28 2.21 3hb3D1 PRO 95 HB3 -0.06 -0.02 0.08 -0.04 2.02 1.98 3hb3D1 PRO 95 HG2 -0.07 -0.00 0.07 -0.04 2.03 1.99 3hb3D1 PRO 95 HG3 -0.10 0.08 0.03 -0.04 2.03 2.00 3hb3D1 PRO 95 HD2 -0.06 0.07 0.20 -0.04 3.68 3.84 3hb3D1 PRO 95 HD3 -0.10 0.11 0.29 -0.04 3.65 3.91 3hb3D1 PRO 96 HA -0.03 -0.02 0.41 -0.51 4.44 4.29 3hb3D1 PRO 96 HB2 0.02 0.11 -0.04 -0.04 2.28 2.33 3hb3D1 PRO 96 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 3hb3D1 PRO 96 HG2 0.01 0.06 -0.01 -0.04 2.03 2.04 3hb3D1 PRO 96 HG3 0.00 -0.01 0.05 -0.04 2.03 2.03 3hb3D1 PRO 96 HD2 -0.01 0.11 0.24 -0.04 3.68 3.98 3hb3D1 PRO 96 HD3 -0.01 0.06 0.26 -0.04 3.65 3.92 3hb3D1 LEU 97 H -0.03 0.14 0.16 -0.55 8.37 8.10 3hb3D1 LEU 97 HA 0.02 0.26 0.84 -0.75 4.35 4.71 3hb3D1 LEU 97 HB2 -0.13 0.07 -0.03 -0.04 1.64 1.51 3hb3D1 LEU 97 HB3 -0.02 -0.09 0.11 -0.04 1.64 1.60 3hb3D1 LEU 97 HG -0.10 -0.20 -0.37 -0.04 1.64 0.92 3hb3D1 LEU 97 HD13 -0.27 -0.01 -0.39 -0.04 0.93 0.21 3hb3D1 LEU 97 HD23 -0.07 0.04 -0.40 -0.04 0.89 0.41 3hb3D1 THR 98 H 0.02 0.13 0.23 -0.55 8.28 8.11 3hb3D1 THR 98 HA 0.07 0.12 0.27 -0.75 4.39 4.10 3hb3D1 THR 98 HB 0.02 -0.12 0.02 -0.04 4.32 4.20 3hb3D1 THR 98 HG23 0.05 -0.03 -0.07 -0.04 1.22 1.12 3hb3D1 PHE 99 H 0.27 0.21 0.25 -0.55 8.34 8.51 3hb3D1 PHE 99 HA 0.03 0.15 1.10 -0.75 4.62 5.15 3hb3D1 PHE 99 HB2 0.02 -0.05 0.14 -0.04 3.15 3.22 3hb3D1 PHE 99 HB3 0.09 0.21 0.08 -0.04 3.06 3.40 3hb3D1 PHE 99 HD2 0.00 0.04 -0.04 -0.04 7.28 7.24 3hb3D1 PHE 99 HE2 -0.24 -0.02 -0.12 -0.04 7.38 6.97 3hb3D1 PHE 99 HZ -0.23 -0.02 -0.10 -0.04 7.32 6.92 3hb3D1 GLY 100 H 0.13 0.36 0.13 -0.55 8.43 8.51 3hb3D1 GLY 100 HA2 0.08 0.21 0.55 -0.51 4.01 4.35 3hb3D1 GLY 100 HA3 0.07 -0.09 0.27 -0.51 4.01 3.75 3hb3D1 GLY 101 H 0.08 0.08 0.21 -0.55 8.43 8.26 3hb3D1 GLY 101 HA2 0.15 0.14 0.43 -0.51 4.01 4.22 3hb3D1 GLY 101 HA3 0.08 0.01 0.39 -0.51 4.01 3.98 3hb3D1 GLY 102 H 0.02 -0.15 -0.19 -0.55 8.43 7.56 3hb3D1 GLY 102 HA2 -0.53 0.25 0.50 -0.51 4.01 3.73 3hb3D1 GLY 102 HA3 -0.58 0.13 0.53 -0.51 4.01 3.58 3hb3D1 THR 103 H -0.08 0.37 0.28 -0.55 8.28 8.31 3hb3D1 THR 103 HA 0.01 0.37 0.52 -0.75 4.39 4.53 3hb3D1 THR 103 HB 0.05 0.36 -0.00 -0.04 4.32 4.69 3hb3D1 THR 103 HG23 0.12 -0.03 -0.39 -0.04 1.22 0.88 3hb3D1 LYS 104 H 0.04 0.49 0.23 -0.55 8.42 8.62 3hb3D1 LYS 104 HA 0.09 0.12 0.72 -0.75 4.32 4.50 3hb3D1 LYS 104 HB2 0.04 0.02 0.12 -0.04 1.87 2.01 3hb3D1 LYS 104 HB3 0.06 -0.08 0.21 -0.04 1.79 1.93 3hb3D1 LYS 104 HG2 0.07 -0.07 -0.13 -0.04 1.46 1.29 3hb3D1 LYS 104 HG3 0.09 0.13 -0.14 -0.04 1.46 1.50 3hb3D1 LYS 104 HD2 0.06 -0.01 -0.06 -0.04 1.69 1.63 3hb3D1 LYS 104 HD3 0.05 0.01 -0.03 -0.04 1.68 1.67 3hb3D1 LYS 104 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 3hb3D1 LYS 104 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 3hb3D1 LEU 105 H 0.21 0.58 0.44 -0.55 8.37 9.06 3hb3D1 LEU 105 HA 0.14 0.26 0.98 -0.75 4.35 4.98 3hb3D1 LEU 105 HB2 0.09 -0.04 0.01 -0.04 1.64 1.67 3hb3D1 LEU 105 HB3 0.26 0.17 0.23 -0.04 1.64 2.25 3hb3D1 LEU 105 HG -0.01 -0.08 -0.26 -0.04 1.64 1.24 3hb3D1 LEU 105 HD13 0.04 0.01 -0.14 -0.04 0.93 0.80 3hb3D1 LEU 105 HD23 -0.18 0.03 -0.20 -0.04 0.89 0.50 3hb3D1 GLU 106 H 0.20 0.64 0.41 -0.55 8.60 9.31 3hb3D1 GLU 106 HA 0.23 0.14 0.94 -0.75 4.29 4.84 3hb3D1 GLU 106 HB2 0.04 0.02 -0.01 -0.04 2.09 2.11 3hb3D1 GLU 106 HB3 0.03 -0.05 0.15 -0.04 1.99 2.07 3hb3D1 GLU 106 HG2 0.10 0.05 -0.47 -0.04 2.34 1.98 3hb3D1 GLU 106 HG3 0.09 0.11 -0.22 -0.04 2.34 2.27 3hb3D1 ILE 107 H -0.28 0.11 0.18 -0.55 8.25 7.71 3hb3D1 ILE 107 HA -0.57 0.19 0.70 -0.75 4.18 3.74 3hb3D1 ILE 107 HB -0.29 0.12 -0.02 -0.04 1.89 1.66 3hb3D1 ILE 107 HG12 -0.33 0.02 0.07 -0.04 1.49 1.21 3hb3D1 ILE 107 HG13 -0.59 -0.02 0.13 -0.04 1.21 0.69 3hb3D1 ILE 107 HG23 -0.94 -0.02 0.07 -0.04 0.93 0.00 3hb3D1 ILE 107 HD13 -0.13 -0.02 0.11 -0.04 0.88 0.79 3hb3D1 LYS 108 H -0.03 0.99 0.30 -0.55 8.42 9.12 3hb3D1 LYS 108 HA -0.02 0.09 0.39 -0.75 4.32 4.03 3hb3D1 LYS 108 HB2 0.01 0.04 -0.26 -0.04 1.87 1.63 3hb3D1 LYS 108 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 3hb3D1 LYS 108 HG2 0.00 -0.00 -0.04 -0.04 1.46 1.38 3hb3D1 LYS 108 HG3 0.00 0.02 -0.02 -0.04 1.46 1.42 3hb3D1 LYS 108 HD2 0.02 0.04 -0.14 -0.04 1.69 1.57 3hb3D1 LYS 108 HD3 0.03 -0.09 -0.29 -0.04 1.68 1.29 3hb3D1 LYS 108 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 3hb3D1 LYS 108 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93