============================================================================= 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 21 0.840 -6.669 12.606 33.710 -99.200 -91.000 HIS 24 0.900 -5.670 18.063 39.074 -99.200 -91.000 PHE 29 1.000 3.535 5.899 29.641 -99.200 -91.000 HIS 30 0.900 8.217 3.186 34.094 -99.200 -91.000 PHE 32 1.000 2.382 -6.453 32.712 -99.200 -91.000 TRP 42 1.040 7.311 -6.849 35.153 -99.200 -91.000 TRP6 42 1.020 6.812 -4.543 35.088 -99.200 -91.000 PHE 51 1.000 -2.162 -9.292 32.419 -99.200 -91.000 HIS 56 0.900 -5.015 -1.030 26.750 -99.200 -91.000 PHE 58 1.000 -0.108 2.065 33.880 -99.200 -91.000 HIS 63 0.900 1.673 -0.984 41.728 -99.200 -91.000 PHE 64 1.000 7.729 -2.070 38.922 -99.200 -91.000 PHE 69 1.000 10.737 2.857 38.671 -99.200 -91.000 PHE 87 1.000 2.305 -6.254 41.861 -99.200 -91.000 PHE 89 1.000 5.998 -3.376 53.524 -99.200 -91.000 HIS 92 0.900 -4.914 -5.964 59.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8rA20 GLY 1 HA2 0.00 -0.09 0.24 -0.51 4.01 3.66 2d8rA20 GLY 1 HA3 0.00 -0.03 0.18 -0.51 4.01 3.65 2d8rA20 SER 2 H 0.00 0.10 0.10 -0.55 8.46 8.12 2d8rA20 SER 2 HA 0.00 0.20 0.86 -0.75 4.49 4.79 2d8rA20 SER 2 HB2 0.00 0.05 -0.09 -0.04 3.95 3.88 2d8rA20 SER 2 HB3 0.00 0.03 0.05 -0.04 3.93 3.98 2d8rA20 SER 3 H 0.01 0.17 0.17 -0.55 8.46 8.26 2d8rA20 SER 3 HA 0.00 0.21 0.74 -0.75 4.49 4.69 2d8rA20 SER 3 HB2 0.01 0.02 0.08 -0.04 3.95 4.01 2d8rA20 SER 3 HB3 0.01 -0.03 0.15 -0.04 3.93 4.01 2d8rA20 GLY 4 H 0.01 0.16 0.08 -0.55 8.43 8.13 2d8rA20 GLY 4 HA2 0.01 0.20 0.82 -0.51 4.01 4.53 2d8rA20 GLY 4 HA3 0.00 0.04 0.37 -0.51 4.01 3.91 2d8rA20 SER 5 H 0.01 0.24 0.04 -0.55 8.46 8.21 2d8rA20 SER 5 HA 0.01 0.09 0.40 -0.75 4.49 4.23 2d8rA20 SER 5 HB2 0.01 0.06 -0.42 -0.04 3.95 3.56 2d8rA20 SER 5 HB3 0.01 -0.00 -0.10 -0.04 3.93 3.80 2d8rA20 SER 6 H 0.01 0.29 0.20 -0.55 8.46 8.41 2d8rA20 SER 6 HA 0.01 0.16 0.65 -0.75 4.49 4.55 2d8rA20 SER 6 HB2 0.02 0.03 0.06 -0.04 3.95 4.03 2d8rA20 SER 6 HB3 0.02 -0.03 -0.27 -0.04 3.93 3.61 2d8rA20 GLY 7 H 0.01 0.18 0.04 -0.55 8.43 8.11 2d8rA20 GLY 7 HA2 0.02 0.22 0.91 -0.51 4.01 4.65 2d8rA20 GLY 7 HA3 0.01 0.03 0.37 -0.51 4.01 3.90 2d8rA20 MET 8 H 0.02 0.29 -0.16 -0.55 8.47 8.07 2d8rA20 MET 8 HA 0.00 0.17 0.71 -0.75 4.52 4.65 2d8rA20 MET 8 HB2 0.01 -0.17 -0.23 -0.04 2.15 1.72 2d8rA20 MET 8 HB3 0.01 0.14 -0.14 -0.04 2.03 2.00 2d8rA20 MET 8 HG2 -0.02 0.05 0.03 -0.04 2.63 2.64 2d8rA20 MET 8 HG3 -0.01 0.08 0.16 -0.04 2.56 2.74 2d8rA20 MET 8 HE3 -0.02 -0.01 -0.04 -0.04 2.10 1.99 2d8rA20 PRO 9 HA 0.06 -0.02 0.45 -0.51 4.44 4.41 2d8rA20 PRO 9 HB2 0.05 0.03 -0.02 -0.04 2.28 2.30 2d8rA20 PRO 9 HB3 0.07 0.01 0.09 -0.04 2.02 2.14 2d8rA20 PRO 9 HG2 -0.01 0.05 0.12 -0.04 2.03 2.14 2d8rA20 PRO 9 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2d8rA20 PRO 9 HD2 -0.01 0.10 0.22 -0.04 3.68 3.95 2d8rA20 PRO 9 HD3 0.01 0.13 0.15 -0.04 3.65 3.90 2d8rA20 THR 10 H -0.30 0.03 0.12 -0.55 8.28 7.59 2d8rA20 THR 10 HA -0.88 -0.10 0.35 -0.75 4.39 3.01 2d8rA20 THR 10 HB -0.11 0.19 0.19 -0.04 4.32 4.55 2d8rA20 THR 10 HG23 -0.05 -0.02 -0.07 -0.04 1.22 1.04 2d8rA20 ASN 11 H 0.00 0.15 0.11 -0.55 8.53 8.25 2d8rA20 ASN 11 HA 0.17 0.16 0.45 -0.75 4.76 4.79 2d8rA20 ASN 11 HB2 0.04 0.06 -0.08 -0.04 2.88 2.85 2d8rA20 ASN 11 HB3 0.05 0.07 0.05 -0.04 2.79 2.91 2d8rA20 ASN 11 HD21 0.03 -0.01 -0.09 -0.04 7.03 6.91 2d8rA20 ASN 11 HD22 0.01 0.05 -0.16 -0.04 7.74 7.60 2d8rA20 CYS 12 H 0.10 0.17 0.21 -0.55 8.50 8.43 2d8rA20 CYS 12 HA -0.29 0.25 0.54 -0.75 4.58 4.34 2d8rA20 CYS 12 HB2 -0.10 0.07 0.17 -0.04 2.97 3.08 2d8rA20 CYS 12 HB3 0.02 -0.12 0.20 -0.04 2.97 3.03 2d8rA20 ALA 13 H 0.01 0.42 0.38 -0.55 8.40 8.66 2d8rA20 ALA 13 HA -0.15 0.12 0.50 -0.75 4.34 4.06 2d8rA20 ALA 13 HB3 -0.15 0.01 0.06 -0.04 1.41 1.29 2d8rA20 ALA 14 H 0.02 -0.09 -0.14 -0.55 8.40 7.65 2d8rA20 ALA 14 HA 0.01 0.13 0.40 -0.75 4.34 4.13 2d8rA20 ALA 14 HB3 0.08 -0.02 0.02 -0.04 1.41 1.45 2d8rA20 ALA 15 H -0.09 0.30 0.23 -0.55 8.40 8.30 2d8rA20 ALA 15 HA -0.03 -0.00 0.59 -0.75 4.34 4.14 2d8rA20 ALA 15 HB3 -0.06 0.05 0.15 -0.04 1.41 1.50 2d8rA20 GLY 16 H -0.00 0.12 0.20 -0.55 8.43 8.20 2d8rA20 GLY 16 HA2 0.01 0.01 0.28 -0.51 4.01 3.81 2d8rA20 GLY 16 HA3 0.01 0.20 0.69 -0.51 4.01 4.40 2d8rA20 CYS 17 H 0.04 0.09 -0.05 -0.55 8.50 8.02 2d8rA20 CYS 17 HA 0.07 0.23 0.88 -0.75 4.58 5.01 2d8rA20 CYS 17 HB2 0.19 0.06 -0.23 -0.04 2.97 2.95 2d8rA20 CYS 17 HB3 0.11 0.04 -0.01 -0.04 2.97 3.07 2d8rA20 ALA 18 H 0.05 0.20 0.09 -0.55 8.40 8.19 2d8rA20 ALA 18 HA 0.04 0.00 0.41 -0.75 4.34 4.04 2d8rA20 ALA 18 HB3 0.03 0.07 -0.08 -0.04 1.41 1.39 2d8rA20 THR 19 H 0.08 0.11 0.14 -0.55 8.28 8.06 2d8rA20 THR 19 HA 0.09 0.11 0.68 -0.75 4.39 4.52 2d8rA20 THR 19 HB 0.11 -0.11 -0.10 -0.04 4.32 4.18 2d8rA20 THR 19 HG23 0.26 -0.01 -0.24 -0.04 1.22 1.18 2d8rA20 THR 20 H 0.11 0.05 -0.01 -0.55 8.28 7.89 2d8rA20 THR 20 HA 0.18 0.21 0.66 -0.75 4.39 4.68 2d8rA20 THR 20 HB 0.11 0.07 -0.04 -0.04 4.32 4.42 2d8rA20 THR 20 HG23 0.09 0.01 -0.04 -0.04 1.22 1.24 2d8rA20 TYR 21 H 0.16 -0.05 0.15 -0.55 8.29 7.99 2d8rA20 TYR 21 HA 0.03 0.28 0.80 -0.75 4.56 4.91 2d8rA20 TYR 21 HB2 0.01 0.05 -0.20 -0.04 3.06 2.87 2d8rA20 TYR 21 HB3 0.01 0.03 -0.08 -0.04 2.98 2.90 2d8rA20 TYR 21 HD2 0.00 0.05 -0.17 -0.04 7.15 6.99 2d8rA20 TYR 21 HE2 0.02 0.03 -0.05 -0.04 6.85 6.81 2d8rA20 ASN 22 H 0.14 -0.00 0.14 -0.55 8.53 8.26 2d8rA20 ASN 22 HA 0.06 0.09 0.42 -0.75 4.76 4.57 2d8rA20 ASN 22 HB2 0.03 0.03 0.01 -0.04 2.88 2.91 2d8rA20 ASN 22 HB3 -0.01 0.01 0.04 -0.04 2.79 2.80 2d8rA20 ASN 22 HD21 -0.00 -0.04 0.05 -0.04 7.03 6.99 2d8rA20 ASN 22 HD22 -0.00 0.08 0.01 -0.04 7.74 7.78 2d8rA20 LYS 23 H -0.03 -0.02 0.50 -0.55 8.42 8.31 2d8rA20 LYS 23 HA 0.04 0.17 0.67 -0.75 4.32 4.45 2d8rA20 LYS 23 HB2 -0.03 0.07 -0.14 -0.04 1.87 1.73 2d8rA20 LYS 23 HB3 -0.06 -0.08 0.05 -0.04 1.79 1.66 2d8rA20 LYS 23 HG2 -0.36 0.01 -0.16 -0.04 1.46 0.92 2d8rA20 LYS 23 HG3 -0.12 0.03 0.08 -0.04 1.46 1.41 2d8rA20 LYS 23 HD2 -0.13 0.01 -0.01 -0.04 1.69 1.52 2d8rA20 LYS 23 HD3 -0.06 0.01 -0.01 -0.04 1.68 1.57 2d8rA20 LYS 23 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.82 2d8rA20 LYS 23 HE3 -0.16 0.00 -0.06 -0.04 2.99 2.74 2d8rA20 HIS 24 H -0.02 -0.08 0.27 -0.55 8.41 8.03 2d8rA20 HIS 24 HA -0.20 0.23 0.67 -0.75 4.63 4.57 2d8rA20 HIS 24 HB2 -0.05 -0.07 -0.05 -0.04 3.26 3.05 2d8rA20 HIS 24 HB3 -0.07 -0.01 0.17 -0.04 3.20 3.25 2d8rA20 HIS 24 HD2 -0.02 -0.04 -0.01 -0.04 6.97 6.86 2d8rA20 HIS 24 HE1 0.01 -0.02 0.04 -0.04 7.75 7.74 2d8rA20 ILE 25 H -0.14 0.15 0.24 -0.55 8.25 7.95 2d8rA20 ILE 25 HA -0.04 -0.02 0.44 -0.75 4.18 3.81 2d8rA20 ILE 25 HB -0.07 0.08 0.02 -0.04 1.89 1.88 2d8rA20 ILE 25 HG12 0.01 -0.11 0.04 -0.04 1.49 1.39 2d8rA20 ILE 25 HG13 -0.01 0.03 0.06 -0.04 1.21 1.25 2d8rA20 ILE 25 HG23 -0.06 -0.02 -0.28 -0.04 0.93 0.52 2d8rA20 ILE 25 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.78 2d8rA20 ASN 26 H -0.03 0.03 0.20 -0.55 8.53 8.19 2d8rA20 ASN 26 HA -0.06 0.27 0.82 -0.75 4.76 5.04 2d8rA20 ASN 26 HB2 -0.04 -0.02 0.16 -0.04 2.88 2.94 2d8rA20 ASN 26 HB3 -0.07 0.11 -0.02 -0.04 2.79 2.77 2d8rA20 ASN 26 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.92 2d8rA20 ASN 26 HD22 -0.03 -0.01 -0.04 -0.04 7.74 7.62 2d8rA20 ILE 27 H 0.01 -0.04 0.01 -0.55 8.25 7.68 2d8rA20 ILE 27 HA 0.04 -0.00 0.45 -0.75 4.18 3.91 2d8rA20 ILE 27 HB 0.09 -0.02 0.09 -0.04 1.89 2.01 2d8rA20 ILE 27 HG12 0.05 -0.09 0.14 -0.04 1.49 1.55 2d8rA20 ILE 27 HG13 0.02 0.03 0.08 -0.04 1.21 1.30 2d8rA20 ILE 27 HG23 0.23 -0.03 -0.12 -0.04 0.93 0.98 2d8rA20 ILE 27 HD13 0.02 -0.02 0.04 -0.04 0.88 0.88 2d8rA20 SER 28 H 0.07 -0.01 0.21 -0.55 8.46 8.19 2d8rA20 SER 28 HA 0.08 0.17 0.43 -0.75 4.49 4.41 2d8rA20 SER 28 HB2 -0.02 0.07 0.13 -0.04 3.95 4.09 2d8rA20 SER 28 HB3 0.08 -0.09 0.08 -0.04 3.93 3.96 2d8rA20 PHE 29 H -0.07 0.18 0.10 -0.55 8.34 8.00 2d8rA20 PHE 29 HA 0.08 0.17 0.85 -0.75 4.62 4.97 2d8rA20 PHE 29 HB2 -0.83 -0.00 -0.04 -0.04 3.15 2.23 2d8rA20 PHE 29 HB3 -0.54 0.08 -0.10 -0.04 3.06 2.46 2d8rA20 PHE 29 HD2 -0.15 -0.01 0.02 -0.04 7.28 7.10 2d8rA20 PHE 29 HE2 -0.07 0.01 0.04 -0.04 7.38 7.32 2d8rA20 PHE 29 HZ -0.06 0.00 0.04 -0.04 7.32 7.26 2d8rA20 HIS 30 H 0.62 0.44 0.03 -0.55 8.41 8.96 2d8rA20 HIS 30 HA -0.05 0.14 0.99 -0.75 4.63 4.95 2d8rA20 HIS 30 HB2 0.24 0.07 0.12 -0.04 3.26 3.65 2d8rA20 HIS 30 HB3 0.10 0.11 0.05 -0.04 3.20 3.43 2d8rA20 HIS 30 HD2 0.22 -0.02 -0.18 -0.04 6.97 6.94 2d8rA20 HIS 30 HE1 0.01 -0.08 0.13 -0.04 7.75 7.76 2d8rA20 ARG 31 H 0.14 0.14 0.03 -0.55 8.46 8.22 2d8rA20 ARG 31 HA 0.47 0.00 0.47 -0.75 4.34 4.52 2d8rA20 ARG 31 HB2 0.25 0.05 0.14 -0.04 1.90 2.30 2d8rA20 ARG 31 HB3 0.23 -0.03 0.10 -0.04 1.80 2.05 2d8rA20 ARG 31 HG2 0.02 0.37 -0.35 -0.04 1.67 1.66 2d8rA20 ARG 31 HG3 0.08 -0.02 -0.03 -0.04 1.67 1.65 2d8rA20 ARG 31 HD2 0.04 -0.03 0.07 -0.04 3.22 3.26 2d8rA20 ARG 31 HD3 0.00 -0.05 -0.11 -0.04 3.22 3.02 2d8rA20 PHE 32 H 0.46 0.14 0.14 -0.55 8.34 8.53 2d8rA20 PHE 32 HA -1.06 0.12 0.47 -0.75 4.62 3.38 2d8rA20 PHE 32 HB2 -0.06 -0.07 0.07 -0.04 3.15 3.05 2d8rA20 PHE 32 HB3 -0.26 0.11 0.05 -0.04 3.06 2.93 2d8rA20 PHE 32 HD2 0.18 0.06 -0.03 -0.04 7.28 7.45 2d8rA20 PHE 32 HE2 0.42 -0.02 -0.33 -0.04 7.38 7.41 2d8rA20 PHE 32 HZ 0.49 -0.01 -0.15 -0.04 7.32 7.61 2d8rA20 PRO 33 HA -0.28 0.04 0.47 -0.51 4.44 4.16 2d8rA20 PRO 33 HB2 -0.18 -0.15 0.09 -0.04 2.28 2.01 2d8rA20 PRO 33 HB3 -0.33 0.22 0.21 -0.04 2.02 2.09 2d8rA20 PRO 33 HG2 -0.33 -0.04 -0.09 -0.04 2.03 1.53 2d8rA20 PRO 33 HG3 -0.72 0.07 -0.08 -0.04 2.03 1.26 2d8rA20 PRO 33 HD2 -0.98 0.06 0.17 -0.04 3.68 2.89 2d8rA20 PRO 33 HD3 -3.32 0.23 0.17 -0.04 3.65 0.69 2d8rA20 LEU 34 H -0.10 0.10 0.21 -0.55 8.37 8.03 2d8rA20 LEU 34 HA -0.05 0.17 0.49 -0.75 4.35 4.21 2d8rA20 LEU 34 HB2 -0.04 -0.01 0.16 -0.04 1.64 1.71 2d8rA20 LEU 34 HB3 -0.03 -0.03 -0.02 -0.04 1.64 1.52 2d8rA20 LEU 34 HG -0.02 -0.01 0.03 -0.04 1.64 1.60 2d8rA20 LEU 34 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.89 2d8rA20 LEU 34 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 2d8rA20 ASP 35 H -0.06 -0.01 -0.09 -0.55 8.40 7.70 2d8rA20 ASP 35 HA -0.01 0.18 0.51 -0.75 4.63 4.55 2d8rA20 ASP 35 HB2 -0.02 0.03 0.09 -0.04 2.71 2.77 2d8rA20 ASP 35 HB3 0.00 -0.20 -0.04 -0.04 2.70 2.42 2d8rA20 PRO 36 HA 0.01 0.16 0.42 -0.51 4.44 4.52 2d8rA20 PRO 36 HB2 0.01 0.06 -0.02 -0.04 2.28 2.29 2d8rA20 PRO 36 HB3 0.00 0.10 0.11 -0.04 2.02 2.19 2d8rA20 PRO 36 HG2 0.01 -0.05 0.14 -0.04 2.03 2.08 2d8rA20 PRO 36 HG3 0.00 0.11 0.10 -0.04 2.03 2.20 2d8rA20 PRO 36 HD2 0.00 0.04 0.25 -0.04 3.68 3.93 2d8rA20 PRO 36 HD3 -0.00 0.26 0.24 -0.04 3.65 4.10 2d8rA20 LYS 37 H 0.02 0.14 -0.04 -0.55 8.42 8.00 2d8rA20 LYS 37 HA 0.04 0.11 0.33 -0.75 4.32 4.04 2d8rA20 LYS 37 HB2 0.03 -0.07 0.06 -0.04 1.87 1.86 2d8rA20 LYS 37 HB3 0.05 0.07 -0.06 -0.04 1.79 1.81 2d8rA20 LYS 37 HG2 0.03 0.05 0.02 -0.04 1.46 1.51 2d8rA20 LYS 37 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 2d8rA20 LYS 37 HD2 0.02 -0.05 0.06 -0.04 1.69 1.67 2d8rA20 LYS 37 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 2d8rA20 LYS 37 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2d8rA20 LYS 37 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 2d8rA20 ARG 38 H 0.05 0.02 -0.42 -0.55 8.46 7.56 2d8rA20 ARG 38 HA 0.23 0.11 0.55 -0.75 4.34 4.47 2d8rA20 ARG 38 HB2 -0.00 0.02 0.06 -0.04 1.90 1.94 2d8rA20 ARG 38 HB3 0.32 0.08 -0.07 -0.04 1.80 2.09 2d8rA20 ARG 38 HG2 0.06 -0.19 -0.03 -0.04 1.67 1.47 2d8rA20 ARG 38 HG3 0.07 0.35 0.15 -0.04 1.67 2.21 2d8rA20 ARG 38 HD2 0.19 0.04 -0.47 -0.04 3.22 2.93 2d8rA20 ARG 38 HD3 0.14 -0.02 -0.24 -0.04 3.22 3.06 2d8rA20 ARG 39 H 0.01 0.49 -0.06 -0.55 8.46 8.35 2d8rA20 ARG 39 HA 0.04 0.00 0.35 -0.75 4.34 3.98 2d8rA20 ARG 39 HB2 -0.02 0.29 -0.01 -0.04 1.90 2.12 2d8rA20 ARG 39 HB3 0.02 -0.12 0.14 -0.04 1.80 1.80 2d8rA20 ARG 39 HG2 0.05 -0.07 -0.16 -0.04 1.67 1.45 2d8rA20 ARG 39 HG3 -0.00 0.04 -0.03 -0.04 1.67 1.64 2d8rA20 ARG 39 HD2 -0.02 -0.00 -0.08 -0.04 3.22 3.08 2d8rA20 ARG 39 HD3 -0.01 -0.03 -0.10 -0.04 3.22 3.05 2d8rA20 LYS 40 H 0.09 0.52 -0.30 -0.55 8.42 8.17 2d8rA20 LYS 40 HA 0.09 0.06 0.41 -0.75 4.32 4.13 2d8rA20 LYS 40 HB2 0.07 0.09 0.03 -0.04 1.87 2.03 2d8rA20 LYS 40 HB3 0.06 -0.04 0.01 -0.04 1.79 1.78 2d8rA20 LYS 40 HG2 0.03 0.19 0.07 -0.04 1.46 1.71 2d8rA20 LYS 40 HG3 0.03 -0.05 -0.00 -0.04 1.46 1.39 2d8rA20 LYS 40 HD2 0.02 -0.06 -0.12 -0.04 1.69 1.50 2d8rA20 LYS 40 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2d8rA20 LYS 40 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 2d8rA20 LYS 40 HE3 0.01 0.03 0.04 -0.04 2.99 3.02 2d8rA20 GLU 41 H 0.18 0.26 -0.30 -0.55 8.60 8.20 2d8rA20 GLU 41 HA 0.12 0.02 0.42 -0.75 4.29 4.10 2d8rA20 GLU 41 HB2 0.27 0.10 0.32 -0.04 2.09 2.74 2d8rA20 GLU 41 HB3 0.14 -0.07 -0.03 -0.04 1.99 1.99 2d8rA20 GLU 41 HG2 0.11 0.06 0.07 -0.04 2.34 2.54 2d8rA20 GLU 41 HG3 0.07 -0.05 0.00 -0.04 2.34 2.32 2d8rA20 TRP 42 H 0.64 0.71 0.01 -0.55 7.97 8.78 2d8rA20 TRP 42 HA 0.06 -0.02 0.36 -0.75 4.62 4.27 2d8rA20 TRP 42 HB2 0.14 0.18 0.09 -0.04 3.23 3.60 2d8rA20 TRP 42 HB3 -0.59 -0.06 -0.01 -0.04 3.23 2.53 2d8rA20 TRP 42 HD1 0.03 0.08 0.01 -0.04 7.22 7.31 2d8rA20 TRP 42 HE1 0.02 0.28 0.12 -0.04 10.20 10.57 2d8rA20 TRP 42 HE3 -1.03 -0.08 -0.06 -0.04 7.59 6.38 2d8rA20 TRP 42 HZ2 -0.23 0.17 -0.00 -0.04 7.44 7.33 2d8rA20 TRP 42 HZ3 -0.03 0.07 -0.03 -0.04 7.13 7.09 2d8rA20 TRP 42 HH2 -0.44 -0.04 -0.05 -0.04 7.19 6.62 2d8rA20 VAL 43 H 0.42 0.40 -0.55 -0.55 8.24 7.96 2d8rA20 VAL 43 HA 0.57 0.01 0.49 -0.75 4.13 4.45 2d8rA20 VAL 43 HB 0.13 0.12 0.06 -0.04 2.12 2.39 2d8rA20 VAL 43 HG13 -0.01 -0.06 -0.10 -0.04 0.97 0.76 2d8rA20 VAL 43 HG23 0.13 -0.05 0.01 -0.04 0.95 1.00 2d8rA20 ARG 44 H 0.18 0.45 -0.08 -0.55 8.46 8.45 2d8rA20 ARG 44 HA 0.06 -0.02 0.60 -0.75 4.34 4.23 2d8rA20 ARG 44 HB2 0.05 -0.06 0.10 -0.04 1.90 1.95 2d8rA20 ARG 44 HB3 0.09 0.10 0.24 -0.04 1.80 2.19 2d8rA20 ARG 44 HG2 0.03 0.02 -0.23 -0.04 1.67 1.45 2d8rA20 ARG 44 HG3 0.01 -0.04 0.04 -0.04 1.67 1.64 2d8rA20 ARG 44 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 2d8rA20 ARG 44 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.19 2d8rA20 LEU 45 H 0.10 0.52 -0.16 -0.55 8.37 8.28 2d8rA20 LEU 45 HA -0.08 0.14 0.65 -0.75 4.35 4.31 2d8rA20 LEU 45 HB2 0.13 -0.00 0.06 -0.04 1.64 1.79 2d8rA20 LEU 45 HB3 0.20 0.03 -0.02 -0.04 1.64 1.80 2d8rA20 LEU 45 HG 0.02 -0.03 -0.14 -0.04 1.64 1.45 2d8rA20 LEU 45 HD13 -0.09 -0.01 -0.30 -0.04 0.93 0.49 2d8rA20 LEU 45 HD23 0.01 0.01 -0.06 -0.04 0.89 0.80 2d8rA20 VAL 46 H 0.03 0.36 -0.11 -0.55 8.24 7.97 2d8rA20 VAL 46 HA -1.08 0.02 0.39 -0.75 4.13 2.71 2d8rA20 VAL 46 HB 0.23 -0.01 0.07 -0.04 2.12 2.37 2d8rA20 VAL 46 HG13 0.33 -0.03 -0.04 -0.04 0.97 1.20 2d8rA20 VAL 46 HG23 -0.03 -0.08 -0.18 -0.04 0.95 0.62 2d8rA20 ARG 47 H -0.09 0.08 -0.85 -0.55 8.46 7.05 2d8rA20 ARG 47 HA -0.05 0.04 0.22 -0.75 4.34 3.80 2d8rA20 ARG 47 HB2 -0.12 0.14 0.42 -0.04 1.90 2.30 2d8rA20 ARG 47 HB3 -0.08 -0.08 0.17 -0.04 1.80 1.77 2d8rA20 ARG 47 HG2 -0.15 -0.03 -0.08 -0.04 1.67 1.38 2d8rA20 ARG 47 HG3 -0.31 0.12 -0.74 -0.04 1.67 0.70 2d8rA20 ARG 47 HD2 -0.30 0.03 -0.05 -0.04 3.22 2.86 2d8rA20 ARG 47 HD3 -0.17 -0.02 0.02 -0.04 3.22 3.01 2d8rA20 ARG 48 H 0.09 0.43 -0.04 -0.55 8.46 8.39 2d8rA20 ARG 48 HA 0.08 0.11 0.68 -0.75 4.34 4.45 2d8rA20 ARG 48 HB2 0.27 0.01 -0.01 -0.04 1.90 2.13 2d8rA20 ARG 48 HB3 0.22 -0.10 0.15 -0.04 1.80 2.02 2d8rA20 ARG 48 HG2 0.01 0.08 0.04 -0.04 1.67 1.75 2d8rA20 ARG 48 HG3 -0.02 0.11 -0.59 -0.04 1.67 1.13 2d8rA20 ARG 48 HD2 -0.15 0.26 0.02 -0.04 3.22 3.31 2d8rA20 ARG 48 HD3 -0.17 -0.12 0.01 -0.04 3.22 2.90 2d8rA20 LYS 49 H 0.07 0.17 0.03 -0.55 8.42 8.14 2d8rA20 LYS 49 HA 0.06 0.15 0.38 -0.75 4.32 4.15 2d8rA20 LYS 49 HB2 0.03 -0.01 -0.01 -0.04 1.87 1.84 2d8rA20 LYS 49 HB3 0.03 0.03 0.08 -0.04 1.79 1.89 2d8rA20 LYS 49 HG2 0.04 0.04 0.08 -0.04 1.46 1.59 2d8rA20 LYS 49 HG3 0.03 -0.02 0.07 -0.04 1.46 1.50 2d8rA20 LYS 49 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2d8rA20 LYS 49 HD3 0.02 0.00 0.02 -0.04 1.68 1.69 2d8rA20 LYS 49 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 2d8rA20 LYS 49 HE3 0.02 0.05 0.10 -0.04 2.99 3.11 2d8rA20 ASN 50 H 0.08 -0.00 -0.37 -0.55 8.53 7.69 2d8rA20 ASN 50 HA 0.03 0.07 0.40 -0.75 4.76 4.51 2d8rA20 ASN 50 HB2 0.04 -0.03 0.06 -0.04 2.88 2.91 2d8rA20 ASN 50 HB3 0.07 0.01 -0.03 -0.04 2.79 2.80 2d8rA20 ASN 50 HD21 0.03 -0.00 0.00 -0.04 7.03 7.02 2d8rA20 ASN 50 HD22 0.03 -0.02 0.01 -0.04 7.74 7.72 2d8rA20 PHE 51 H 0.21 0.41 -0.51 -0.55 8.34 7.90 2d8rA20 PHE 51 HA -0.00 0.12 0.83 -0.75 4.62 4.82 2d8rA20 PHE 51 HB2 0.01 -0.05 0.07 -0.04 3.15 3.13 2d8rA20 PHE 51 HB3 0.02 0.01 0.08 -0.04 3.06 3.13 2d8rA20 PHE 51 HD2 0.02 0.11 0.02 -0.04 7.28 7.38 2d8rA20 PHE 51 HE2 0.04 -0.06 -0.19 -0.04 7.38 7.13 2d8rA20 PHE 51 HZ -0.91 -0.06 -0.15 -0.04 7.32 6.16 2d8rA20 VAL 52 H -0.25 0.15 0.16 -0.55 8.24 7.75 2d8rA20 VAL 52 HA -1.04 0.14 0.59 -0.75 4.13 3.06 2d8rA20 VAL 52 HB -0.21 -0.06 -0.19 -0.04 2.12 1.62 2d8rA20 VAL 52 HG13 -0.18 -0.02 -0.14 -0.04 0.97 0.59 2d8rA20 VAL 52 HG23 -0.21 0.01 0.04 -0.04 0.95 0.75 2d8rA20 PRO 53 HA -0.15 -0.07 0.46 -0.51 4.44 4.17 2d8rA20 PRO 53 HB2 -0.15 0.07 -0.04 -0.04 2.28 2.12 2d8rA20 PRO 53 HB3 -0.66 -0.00 0.08 -0.04 2.02 1.39 2d8rA20 PRO 53 HG2 -0.16 0.06 0.01 -0.04 2.03 1.89 2d8rA20 PRO 53 HG3 -0.16 0.07 0.04 -0.04 2.03 1.94 2d8rA20 PRO 53 HD2 -0.36 0.14 0.20 -0.04 3.68 3.63 2d8rA20 PRO 53 HD3 -0.72 0.15 0.12 -0.04 3.65 3.16 2d8rA20 GLY 54 H -0.02 0.00 0.09 -0.55 8.43 7.95 2d8rA20 GLY 54 HA2 -0.03 0.07 0.34 -0.51 4.01 3.88 2d8rA20 GLY 54 HA3 -0.04 0.16 0.51 -0.51 4.01 4.13 2d8rA20 LYS 55 H 0.00 0.02 0.13 -0.55 8.42 8.02 2d8rA20 LYS 55 HA -0.09 0.25 0.77 -0.75 4.32 4.49 2d8rA20 LYS 55 HB2 -0.10 -0.13 0.29 -0.04 1.87 1.89 2d8rA20 LYS 55 HB3 -0.60 0.05 0.15 -0.04 1.79 1.35 2d8rA20 LYS 55 HG2 -0.09 0.07 -0.06 -0.04 1.46 1.34 2d8rA20 LYS 55 HG3 -0.06 0.04 0.04 -0.04 1.46 1.45 2d8rA20 LYS 55 HD2 -0.18 0.03 0.02 -0.04 1.69 1.52 2d8rA20 LYS 55 HD3 -0.08 0.04 0.01 -0.04 1.68 1.61 2d8rA20 LYS 55 HE2 -0.21 -0.07 0.07 -0.04 2.99 2.73 2d8rA20 LYS 55 HE3 -0.47 -0.01 0.03 -0.04 2.99 2.50 2d8rA20 HIS 56 H 0.10 0.00 0.23 -0.55 8.41 8.20 2d8rA20 HIS 56 HA 0.10 0.30 0.81 -0.75 4.63 5.09 2d8rA20 HIS 56 HB2 0.10 0.01 0.08 -0.04 3.26 3.41 2d8rA20 HIS 56 HB3 0.06 0.11 -0.03 -0.04 3.20 3.29 2d8rA20 HIS 56 HD2 0.03 0.08 -0.05 -0.04 6.97 6.99 2d8rA20 HIS 56 HE1 0.06 0.08 0.06 -0.04 7.75 7.91 2d8rA20 THR 57 H 0.33 -0.17 0.17 -0.55 8.28 8.06 2d8rA20 THR 57 HA 0.27 0.07 0.44 -0.75 4.39 4.41 2d8rA20 THR 57 HB 0.02 -0.04 0.09 -0.04 4.32 4.34 2d8rA20 THR 57 HG23 0.02 0.04 0.01 -0.04 1.22 1.25 2d8rA20 PHE 58 H 0.37 0.22 0.26 -0.55 8.34 8.65 2d8rA20 PHE 58 HA 0.50 0.14 0.71 -0.75 4.62 5.22 2d8rA20 PHE 58 HB2 0.32 -0.04 -0.18 -0.04 3.15 3.22 2d8rA20 PHE 58 HB3 0.26 0.20 -0.15 -0.04 3.06 3.32 2d8rA20 PHE 58 HD2 0.22 -0.06 -0.16 -0.04 7.28 7.24 2d8rA20 PHE 58 HE2 0.17 0.16 -0.19 -0.04 7.38 7.48 2d8rA20 PHE 58 HZ 0.15 -0.02 -0.22 -0.04 7.32 7.18 2d8rA20 LEU 59 H 0.46 0.40 0.02 -0.55 8.37 8.70 2d8rA20 LEU 59 HA -0.35 -0.04 0.93 -0.75 4.35 4.14 2d8rA20 LEU 59 HB2 0.46 0.17 0.04 -0.04 1.64 2.27 2d8rA20 LEU 59 HB3 0.18 0.08 0.02 -0.04 1.64 1.87 2d8rA20 LEU 59 HG 0.24 0.00 -0.25 -0.04 1.64 1.60 2d8rA20 LEU 59 HD13 -0.15 0.03 -0.02 -0.04 0.93 0.75 2d8rA20 LEU 59 HD23 0.02 -0.05 0.16 -0.04 0.89 0.98 2d8rA20 CYS 60 H 0.03 0.03 0.13 -0.55 8.50 8.15 2d8rA20 CYS 60 HA 0.43 0.27 0.39 -0.75 4.58 4.92 2d8rA20 CYS 60 HB2 -0.25 -0.05 0.01 -0.04 2.97 2.64 2d8rA20 CYS 60 HB3 0.05 -0.08 0.14 -0.04 2.97 3.04 2d8rA20 SER 61 H 0.22 0.11 0.19 -0.55 8.46 8.43 2d8rA20 SER 61 HA 0.53 0.20 0.64 -0.75 4.49 5.11 2d8rA20 SER 61 HB2 0.19 0.06 0.04 -0.04 3.95 4.20 2d8rA20 SER 61 HB3 0.18 -0.09 0.16 -0.04 3.93 4.14 2d8rA20 LYS 62 H 0.01 -0.04 0.05 -0.55 8.42 7.88 2d8rA20 LYS 62 HA 0.00 0.13 0.30 -0.75 4.32 4.00 2d8rA20 LYS 62 HB2 -0.20 -0.12 0.08 -0.04 1.87 1.59 2d8rA20 LYS 62 HB3 -0.16 0.08 -0.10 -0.04 1.79 1.56 2d8rA20 LYS 62 HG2 -0.06 0.02 0.02 -0.04 1.46 1.39 2d8rA20 LYS 62 HG3 -0.04 0.08 0.04 -0.04 1.46 1.49 2d8rA20 LYS 62 HD2 -0.01 -0.18 0.12 -0.04 1.69 1.57 2d8rA20 LYS 62 HD3 -0.02 0.00 0.04 -0.04 1.68 1.66 2d8rA20 LYS 62 HE2 -0.01 0.10 -0.02 -0.04 2.99 3.02 2d8rA20 LYS 62 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2d8rA20 HIS 63 H -0.34 -0.05 -0.60 -0.55 8.41 6.87 2d8rA20 HIS 63 HA -0.19 -0.03 0.29 -0.75 4.63 3.94 2d8rA20 HIS 63 HB2 -0.48 0.10 -0.03 -0.04 3.26 2.81 2d8rA20 HIS 63 HB3 -0.86 -0.09 -0.01 -0.04 3.20 2.19 2d8rA20 HIS 63 HD2 -0.13 -0.02 -0.04 -0.04 6.97 6.73 2d8rA20 HIS 63 HE1 -0.02 -0.09 0.01 -0.04 7.75 7.60 2d8rA20 PHE 64 H 0.29 0.14 -0.21 -0.55 8.34 8.01 2d8rA20 PHE 64 HA -0.15 -0.10 0.42 -0.75 4.62 4.04 2d8rA20 PHE 64 HB2 0.09 0.13 -0.03 -0.04 3.15 3.29 2d8rA20 PHE 64 HB3 -0.47 -0.15 -0.16 -0.04 3.06 2.24 2d8rA20 PHE 64 HD2 -0.21 0.02 -0.09 -0.04 7.28 6.96 2d8rA20 PHE 64 HE2 -0.53 -0.01 -0.33 -0.04 7.38 6.47 2d8rA20 PHE 64 HZ -2.83 0.05 -0.05 -0.04 7.32 4.44 2d8rA20 GLU 65 H 0.06 -0.01 0.08 -0.55 8.60 8.18 2d8rA20 GLU 65 HA 0.11 0.26 0.51 -0.75 4.29 4.41 2d8rA20 GLU 65 HB2 0.05 -0.14 0.24 -0.04 2.09 2.20 2d8rA20 GLU 65 HB3 0.07 0.00 0.15 -0.04 1.99 2.17 2d8rA20 GLU 65 HG2 0.04 0.14 -0.00 -0.04 2.34 2.47 2d8rA20 GLU 65 HG3 0.03 0.02 0.05 -0.04 2.34 2.40 2d8rA20 ALA 66 H 0.09 -0.08 0.18 -0.55 8.40 8.05 2d8rA20 ALA 66 HA 0.35 0.26 0.70 -0.75 4.34 4.90 2d8rA20 ALA 66 HB3 0.09 0.04 -0.04 -0.04 1.41 1.45 2d8rA20 SER 67 H 0.05 0.01 0.20 -0.55 8.46 8.18 2d8rA20 SER 67 HA 0.02 0.14 0.44 -0.75 4.49 4.34 2d8rA20 SER 67 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 2d8rA20 SER 67 HB3 0.00 0.08 0.14 -0.04 3.93 4.11 2d8rA20 CYS 68 H -0.06 -0.11 -0.66 -0.55 8.50 7.12 2d8rA20 CYS 68 HA -0.14 0.16 0.59 -0.75 4.58 4.43 2d8rA20 CYS 68 HB2 -0.78 0.06 -0.22 -0.04 2.97 1.99 2d8rA20 CYS 68 HB3 -0.13 0.04 -0.04 -0.04 2.97 2.80 2d8rA20 PHE 69 H -0.01 0.47 -0.40 -0.55 8.34 7.84 2d8rA20 PHE 69 HA -0.11 0.23 0.69 -0.75 4.62 4.67 2d8rA20 PHE 69 HB2 -0.03 0.09 -0.11 -0.04 3.15 3.06 2d8rA20 PHE 69 HB3 -0.06 -0.20 -0.24 -0.04 3.06 2.52 2d8rA20 PHE 69 HD2 -0.18 -0.05 -0.41 -0.04 7.28 6.60 2d8rA20 PHE 69 HE2 -0.48 0.16 -0.25 -0.04 7.38 6.77 2d8rA20 PHE 69 HZ -0.03 0.01 -0.04 -0.04 7.32 7.22 2d8rA20 ASP 70 H 0.16 0.01 0.09 -0.55 8.40 8.12 2d8rA20 ASP 70 HA 0.05 0.16 0.86 -0.75 4.63 4.94 2d8rA20 ASP 70 HB2 0.04 0.15 0.11 -0.04 2.71 2.97 2d8rA20 ASP 70 HB3 0.04 -0.06 0.10 -0.04 2.70 2.74 2d8rA20 LEU 71 H 0.05 0.18 0.05 -0.55 8.37 8.10 2d8rA20 LEU 71 HA 0.03 0.58 0.82 -0.75 4.35 5.02 2d8rA20 LEU 71 HB2 0.03 -0.15 0.17 -0.04 1.64 1.64 2d8rA20 LEU 71 HB3 0.02 0.02 0.05 -0.04 1.64 1.70 2d8rA20 LEU 71 HG 0.05 -0.01 -0.04 -0.04 1.64 1.59 2d8rA20 LEU 71 HD13 0.09 0.03 -0.31 -0.04 0.93 0.70 2d8rA20 LEU 71 HD23 0.05 0.05 -0.02 -0.04 0.89 0.94 2d8rA20 THR 72 H 0.02 0.10 0.10 -0.55 8.28 7.95 2d8rA20 THR 72 HA 0.01 0.01 0.30 -0.75 4.39 3.96 2d8rA20 THR 72 HB 0.01 -0.05 -0.02 -0.04 4.32 4.22 2d8rA20 THR 72 HG23 0.01 0.02 -0.41 -0.04 1.22 0.81 2d8rA20 GLY 73 H 0.01 -0.14 -0.78 -0.55 8.43 6.97 2d8rA20 GLY 73 HA2 0.01 -0.07 0.29 -0.51 4.01 3.72 2d8rA20 GLY 73 HA3 0.01 0.03 0.39 -0.51 4.01 3.92 2d8rA20 GLN 74 H 0.00 0.06 -0.04 -0.55 8.47 7.95 2d8rA20 GLN 74 HA 0.00 -0.01 0.37 -0.75 4.36 3.98 2d8rA20 GLN 74 HB2 0.01 0.15 -0.45 -0.04 2.15 1.81 2d8rA20 GLN 74 HB3 0.00 -0.13 0.09 -0.04 2.02 1.94 2d8rA20 GLN 74 HG2 0.00 -0.13 0.08 -0.04 2.40 2.31 2d8rA20 GLN 74 HG3 0.00 0.01 0.32 -0.04 2.39 2.69 2d8rA20 GLN 74 HE21 0.00 -0.08 0.04 -0.04 6.97 6.90 2d8rA20 GLN 74 HE22 0.00 -0.05 0.04 -0.04 7.69 7.64 2d8rA20 THR 75 H 0.01 0.22 0.07 -0.55 8.28 8.03 2d8rA20 THR 75 HA -0.01 0.21 0.90 -0.75 4.39 4.74 2d8rA20 THR 75 HB -0.00 0.03 -0.06 -0.04 4.32 4.25 2d8rA20 THR 75 HG23 0.01 0.03 -0.08 -0.04 1.22 1.14 2d8rA20 ARG 76 H -0.01 0.14 0.04 -0.55 8.46 8.07 2d8rA20 ARG 76 HA 0.04 0.27 0.59 -0.75 4.34 4.48 2d8rA20 ARG 76 HB2 -0.10 0.01 -0.27 -0.04 1.90 1.50 2d8rA20 ARG 76 HB3 -0.25 -0.02 0.10 -0.04 1.80 1.59 2d8rA20 ARG 76 HG2 -0.46 -0.01 -0.13 -0.04 1.67 1.02 2d8rA20 ARG 76 HG3 0.07 -0.04 -0.17 -0.04 1.67 1.49 2d8rA20 ARG 76 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.12 2d8rA20 ARG 76 HD3 -0.02 0.04 -0.12 -0.04 3.22 3.08 2d8rA20 ARG 77 H 0.08 0.22 0.18 -0.55 8.46 8.39 2d8rA20 ARG 77 HA 0.17 0.21 0.95 -0.75 4.34 4.92 2d8rA20 ARG 77 HB2 0.05 -0.02 0.08 -0.04 1.90 1.97 2d8rA20 ARG 77 HB3 0.06 0.09 -0.05 -0.04 1.80 1.86 2d8rA20 ARG 77 HG2 0.05 0.07 -0.07 -0.04 1.67 1.68 2d8rA20 ARG 77 HG3 0.03 -0.06 -0.12 -0.04 1.67 1.49 2d8rA20 ARG 77 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.16 2d8rA20 ARG 77 HD3 0.02 0.03 -0.03 -0.04 3.22 3.21 2d8rA20 LEU 78 H 0.14 0.17 0.10 -0.55 8.37 8.24 2d8rA20 LEU 78 HA -0.29 0.19 0.52 -0.75 4.35 4.02 2d8rA20 LEU 78 HB2 -1.34 -0.04 0.06 -0.04 1.64 0.27 2d8rA20 LEU 78 HB3 -0.16 -0.03 0.12 -0.04 1.64 1.53 2d8rA20 LEU 78 HG -0.24 0.04 -0.07 -0.04 1.64 1.33 2d8rA20 LEU 78 HD13 -0.08 -0.01 -0.32 -0.04 0.93 0.48 2d8rA20 LEU 78 HD23 -1.46 -0.03 -0.13 -0.04 0.89 -0.77 2d8rA20 LYS 79 H -0.15 0.44 0.29 -0.55 8.42 8.45 2d8rA20 LYS 79 HA -0.03 0.02 0.43 -0.75 4.32 3.99 2d8rA20 LYS 79 HB2 -0.04 0.03 0.00 -0.04 1.87 1.82 2d8rA20 LYS 79 HB3 -0.02 -0.11 0.02 -0.04 1.79 1.64 2d8rA20 LYS 79 HG2 -0.01 -0.04 -0.07 -0.04 1.46 1.30 2d8rA20 LYS 79 HG3 -0.02 0.10 -0.07 -0.04 1.46 1.43 2d8rA20 LYS 79 HD2 -0.01 0.14 -0.45 -0.04 1.69 1.33 2d8rA20 LYS 79 HD3 -0.08 0.06 -0.29 -0.04 1.68 1.33 2d8rA20 LYS 79 HE2 -0.02 0.19 0.00 -0.04 2.99 3.12 2d8rA20 LYS 79 HE3 -0.02 -0.09 -0.08 -0.04 2.99 2.75 2d8rA20 MET 80 H -0.02 0.16 0.19 -0.55 8.47 8.25 2d8rA20 MET 80 HA -0.08 0.17 0.41 -0.75 4.52 4.27 2d8rA20 MET 80 HB2 -0.02 0.00 0.10 -0.04 2.15 2.19 2d8rA20 MET 80 HB3 -0.05 -0.13 0.15 -0.04 2.03 1.96 2d8rA20 MET 80 HG2 -0.04 0.10 0.12 -0.04 2.63 2.77 2d8rA20 MET 80 HG3 -0.02 0.02 0.09 -0.04 2.56 2.61 2d8rA20 MET 80 HE3 -0.03 -0.03 0.07 -0.04 2.10 2.07 2d8rA20 ASP 81 H 0.00 0.02 -0.47 -0.55 8.40 7.40 2d8rA20 ASP 81 HA 0.05 0.12 0.65 -0.75 4.63 4.69 2d8rA20 ASP 81 HB2 0.01 -0.01 0.01 -0.04 2.71 2.69 2d8rA20 ASP 81 HB3 0.03 0.03 0.14 -0.04 2.70 2.86 2d8rA20 ALA 82 H 0.08 0.48 -0.55 -0.55 8.40 7.86 2d8rA20 ALA 82 HA 0.06 0.10 0.89 -0.75 4.34 4.63 2d8rA20 ALA 82 HB3 -0.09 -0.06 0.10 -0.04 1.41 1.33 2d8rA20 VAL 83 H 0.08 0.16 0.14 -0.55 8.24 8.07 2d8rA20 VAL 83 HA -0.07 0.27 0.88 -0.75 4.13 4.45 2d8rA20 VAL 83 HB -0.10 0.04 -0.21 -0.04 2.12 1.82 2d8rA20 VAL 83 HG13 0.34 0.02 -0.07 -0.04 0.97 1.21 2d8rA20 VAL 83 HG23 0.07 0.01 -0.08 -0.04 0.95 0.91 2d8rA20 PRO 84 HA -1.31 0.02 0.35 -0.51 4.44 2.99 2d8rA20 PRO 84 HB2 -1.25 0.02 0.12 -0.04 2.28 1.13 2d8rA20 PRO 84 HB3 -1.98 0.03 0.05 -0.04 2.02 0.08 2d8rA20 PRO 84 HG2 -0.38 0.07 0.05 -0.04 2.03 1.73 2d8rA20 PRO 84 HG3 -0.98 0.07 0.08 -0.04 2.03 1.17 2d8rA20 PRO 84 HD2 -0.95 0.09 0.09 -0.04 3.68 2.87 2d8rA20 PRO 84 HD3 -2.48 0.21 0.14 -0.04 3.65 1.47 2d8rA20 THR 85 H -0.28 0.39 0.25 -0.55 8.28 8.09 2d8rA20 THR 85 HA -0.11 0.20 0.51 -0.75 4.39 4.24 2d8rA20 THR 85 HB -0.06 0.03 0.19 -0.04 4.32 4.43 2d8rA20 THR 85 HG23 -0.06 -0.01 -0.10 -0.04 1.22 1.00 2d8rA20 ILE 86 H -0.30 -0.01 -0.89 -0.55 8.25 6.50 2d8rA20 ILE 86 HA -0.03 0.23 0.87 -0.75 4.18 4.50 2d8rA20 ILE 86 HB -0.21 -0.04 0.08 -0.04 1.89 1.68 2d8rA20 ILE 86 HG12 -0.00 0.00 -0.02 -0.04 1.49 1.42 2d8rA20 ILE 86 HG13 -0.08 0.06 -0.57 -0.04 1.21 0.59 2d8rA20 ILE 86 HG23 0.06 -0.02 -0.07 -0.04 0.93 0.86 2d8rA20 ILE 86 HD13 -0.13 0.02 0.06 -0.04 0.88 0.79 2d8rA20 PHE 87 H -0.35 -0.03 -0.01 -0.55 8.34 7.40 2d8rA20 PHE 87 HA -0.12 -0.12 0.30 -0.75 4.62 3.93 2d8rA20 PHE 87 HB2 -0.17 0.04 -0.36 -0.04 3.15 2.62 2d8rA20 PHE 87 HB3 -0.11 0.08 0.15 -0.04 3.06 3.14 2d8rA20 PHE 87 HD2 -0.28 0.08 -0.07 -0.04 7.28 6.98 2d8rA20 PHE 87 HE2 -0.40 -0.07 -0.05 -0.04 7.38 6.81 2d8rA20 PHE 87 HZ -0.27 -0.03 -0.02 -0.04 7.32 6.96 2d8rA20 ASP 88 H 0.11 -0.05 -0.12 -0.55 8.40 7.79 2d8rA20 ASP 88 HA 0.12 -0.06 0.25 -0.75 4.63 4.19 2d8rA20 ASP 88 HB2 0.15 -0.08 -0.31 -0.04 2.71 2.43 2d8rA20 ASP 88 HB3 0.13 0.29 0.15 -0.04 2.70 3.23 2d8rA20 PHE 89 H 0.22 0.05 0.19 -0.55 8.34 8.25 2d8rA20 PHE 89 HA 0.01 0.28 0.89 -0.75 4.62 5.04 2d8rA20 PHE 89 HB2 0.02 -0.05 0.10 -0.04 3.15 3.18 2d8rA20 PHE 89 HB3 0.02 -0.09 0.00 -0.04 3.06 2.94 2d8rA20 PHE 89 HD2 0.01 0.05 -0.28 -0.04 7.28 7.01 2d8rA20 PHE 89 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.30 2d8rA20 PHE 89 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 2d8rA20 CYS 90 H -0.11 0.14 0.05 -0.55 8.50 8.03 2d8rA20 CYS 90 HA 0.04 0.35 0.94 -0.75 4.58 5.15 2d8rA20 CYS 90 HB2 -0.06 -0.06 0.22 -0.04 2.97 3.03 2d8rA20 CYS 90 HB3 -0.02 0.06 0.14 -0.04 2.97 3.11 2d8rA20 THR 91 H 0.11 0.07 -0.21 -0.55 8.28 7.70 2d8rA20 THR 91 HA 0.03 0.25 0.88 -0.75 4.39 4.80 2d8rA20 THR 91 HB 0.10 -0.01 0.06 -0.04 4.32 4.43 2d8rA20 THR 91 HG23 0.05 0.01 -0.02 -0.04 1.22 1.23 2d8rA20 HIS 92 H 0.17 0.03 0.10 -0.55 8.41 8.16 2d8rA20 HIS 92 HA 0.02 0.11 0.46 -0.75 4.63 4.47 2d8rA20 HIS 92 HB2 0.03 -0.01 0.13 -0.04 3.26 3.36 2d8rA20 HIS 92 HB3 0.03 -0.05 0.15 -0.04 3.20 3.28 2d8rA20 HIS 92 HD2 0.01 0.03 0.03 -0.04 6.97 6.99 2d8rA20 HIS 92 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 2d8rA20 ILE 93 H 0.08 0.01 0.02 -0.55 8.25 7.82 2d8rA20 ILE 93 HA -0.04 0.07 0.65 -0.75 4.18 4.11 2d8rA20 ILE 93 HB -0.06 -0.07 0.10 -0.04 1.89 1.83 2d8rA20 ILE 93 HG12 -0.04 0.04 -0.07 -0.04 1.49 1.38 2d8rA20 ILE 93 HG13 -0.10 -0.02 0.02 -0.04 1.21 1.08 2d8rA20 ILE 93 HG23 0.00 0.03 -0.13 -0.04 0.93 0.80 2d8rA20 ILE 93 HD13 -0.07 0.01 -0.01 -0.04 0.88 0.76 2d8rA20 SER 94 H -0.00 0.02 0.11 -0.55 8.46 8.03 2d8rA20 SER 94 HA -0.00 0.22 0.75 -0.75 4.49 4.70 2d8rA20 SER 94 HB2 0.01 -0.04 -0.06 -0.04 3.95 3.83 2d8rA20 SER 94 HB3 -0.00 0.00 -0.10 -0.04 3.93 3.79 2d8rA20 GLY 95 H -0.00 0.06 0.07 -0.55 8.43 8.01 2d8rA20 GLY 95 HA2 -0.01 0.08 0.25 -0.51 4.01 3.81 2d8rA20 GLY 95 HA3 -0.01 0.13 0.58 -0.51 4.01 4.20 2d8rA20 PRO 96 HA 0.00 0.04 0.47 -0.51 4.44 4.45 2d8rA20 PRO 96 HB2 0.00 0.07 0.14 -0.04 2.28 2.45 2d8rA20 PRO 96 HB3 0.01 0.02 0.14 -0.04 2.02 2.14 2d8rA20 PRO 96 HG2 -0.01 0.09 0.13 -0.04 2.03 2.20 2d8rA20 PRO 96 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 2d8rA20 PRO 96 HD2 -0.02 0.17 0.11 -0.04 3.68 3.90 2d8rA20 PRO 96 HD3 -0.01 -0.07 0.22 -0.04 3.65 3.74 2d8rA20 SER 97 H -0.00 0.21 0.30 -0.55 8.46 8.42 2d8rA20 SER 97 HA -0.00 -0.01 0.41 -0.75 4.49 4.13 2d8rA20 SER 97 HB2 -0.00 -0.09 -0.28 -0.04 3.95 3.54 2d8rA20 SER 97 HB3 -0.00 0.10 0.36 -0.04 3.93 4.34 2d8rA20 SER 98 H -0.01 0.07 0.03 -0.55 8.46 8.01 2d8rA20 SER 98 HA -0.01 0.17 0.48 -0.75 4.49 4.38 2d8rA20 SER 98 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 2d8rA20 SER 98 HB3 -0.01 0.05 0.06 -0.04 3.93 3.98 2d8rA20 GLY 99 H -0.01 0.14 0.04 -0.55 8.43 8.05 2d8rA20 GLY 99 HA2 -0.00 0.13 0.20 -0.51 4.01 3.82 2d8rA20 GLY 99 HA3 -0.00 0.04 0.20 -0.51 4.01 3.73