============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 6 0.900 -21.202 -50.516 -34.677 -99.200 -91.000 PHE 38 1.000 -23.215 -36.091 -18.738 -99.200 -91.000 PHE 53 1.000 -12.393 -44.347 -35.976 -99.200 -91.000 TYR 54 0.840 -5.494 -45.662 -32.028 -99.200 -91.000 HIS 60 0.900 -19.463 -63.363 -30.389 -99.200 -91.000 TRP 63 1.040 -18.267 -53.698 -33.491 -99.200 -91.000 TRP6 63 1.020 -16.005 -54.209 -33.954 -99.200 -91.000 TYR 67 0.840 -14.339 -40.607 -32.562 -99.200 -91.000 TYR 77 0.840 -5.392 -42.720 -27.353 -99.200 -91.000 HIS 84 0.900 -30.501 -51.875 -25.451 -99.200 -91.000 PHE 91 1.000 -13.009 -37.831 -21.320 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hi2D1 GLU 2 HA 0.24 0.16 0.42 -0.75 4.29 4.35 3hi2D1 LYS 3 H 0.09 0.48 0.37 -0.55 8.42 8.81 3hi2D1 LYS 3 HA -0.02 0.14 0.69 -0.75 4.32 4.37 3hi2D1 LYS 3 HB2 -0.31 -0.01 0.09 -0.04 1.87 1.60 3hi2D1 LYS 3 HB3 -0.18 -0.10 0.11 -0.04 1.79 1.58 3hi2D1 ARG 4 H -0.02 0.15 0.12 -0.55 8.46 8.16 3hi2D1 ARG 4 HA 0.06 0.20 0.73 -0.75 4.34 4.58 3hi2D1 THR 5 H -0.01 0.11 -0.12 -0.55 8.28 7.71 3hi2D1 THR 5 HA -0.12 0.23 0.61 -0.75 4.39 4.35 3hi2D1 THR 5 HB -0.16 0.05 0.03 -0.04 4.32 4.20 3hi2D1 THR 5 HG23 -0.05 -0.01 -0.10 -0.04 1.22 1.01 3hi2D1 PRO 6 HA -0.28 0.01 0.29 -0.51 4.44 3.96 3hi2D1 PRO 6 HB2 -0.23 0.09 -0.22 -0.04 2.28 1.88 3hi2D1 PRO 6 HB3 -0.41 0.03 0.03 -0.04 2.02 1.63 3hi2D1 PRO 6 HG2 -0.36 -0.05 0.02 -0.04 2.03 1.59 3hi2D1 PRO 6 HG3 -1.18 0.08 0.02 -0.04 2.03 0.91 3hi2D1 PRO 6 HD2 -0.33 0.07 0.09 -0.04 3.68 3.48 3hi2D1 PRO 6 HD3 -0.65 0.20 0.14 -0.04 3.65 3.30 3hi2D1 HIS 7 H 0.06 0.08 0.12 -0.55 8.41 8.12 3hi2D1 HIS 7 HA -0.22 0.15 0.55 -0.75 4.63 4.35 3hi2D1 HIS 7 HB2 -0.21 0.04 0.06 -0.04 3.26 3.11 3hi2D1 HIS 7 HB3 0.04 -0.07 0.08 -0.04 3.20 3.21 3hi2D1 HIS 7 HD2 0.07 -0.05 -0.12 -0.04 6.97 6.83 3hi2D1 HIS 7 HE1 0.10 0.04 0.02 -0.04 7.75 7.86 3hi2D1 THR 8 H 0.07 0.07 -0.05 -0.55 8.28 7.83 3hi2D1 THR 8 HA -0.08 0.19 0.88 -0.75 4.39 4.62 3hi2D1 THR 8 HB 0.08 -0.01 -0.02 -0.04 4.32 4.33 3hi2D1 THR 8 HG23 0.02 0.04 -0.09 -0.04 1.22 1.15 3hi2D1 ARG 9 H -0.06 0.16 0.07 -0.55 8.46 8.08 3hi2D1 ARG 9 HA -0.07 0.12 0.38 -0.75 4.34 4.02 3hi2D1 ARG 9 HB2 -0.04 -0.07 0.10 -0.04 1.90 1.86 3hi2D1 ARG 9 HB3 -0.04 -0.06 0.05 -0.04 1.80 1.71 3hi2D1 ARG 9 HG2 -0.07 0.07 0.03 -0.04 1.67 1.66 3hi2D1 ARG 9 HG3 -0.08 0.06 0.06 -0.04 1.67 1.68 3hi2D1 LEU 10 H -0.03 0.19 0.17 -0.55 8.37 8.15 3hi2D1 LEU 10 HA -0.01 0.11 0.33 -0.75 4.35 4.03 3hi2D1 LEU 10 HB2 0.03 0.05 0.09 -0.04 1.64 1.77 3hi2D1 LEU 10 HB3 -0.01 -0.04 0.08 -0.04 1.64 1.63 3hi2D1 LEU 10 HG -0.04 0.05 -0.15 -0.04 1.64 1.46 3hi2D1 LEU 10 HD13 -0.17 0.01 -0.04 -0.04 0.93 0.69 3hi2D1 LEU 10 HD23 0.03 0.03 -0.28 -0.04 0.89 0.63 3hi2D1 SER 11 H -0.02 0.09 -0.10 -0.55 8.46 7.89 3hi2D1 SER 11 HA -0.02 0.13 0.42 -0.75 4.49 4.27 3hi2D1 SER 11 HB2 -0.02 -0.04 -0.04 -0.04 3.95 3.81 3hi2D1 SER 11 HB3 -0.01 0.07 -0.02 -0.04 3.93 3.93 3hi2D1 GLN 12 H -0.01 0.15 -0.43 -0.55 8.47 7.63 3hi2D1 GLN 12 HA -0.00 0.07 0.36 -0.75 4.36 4.03 3hi2D1 GLN 12 HB2 -0.01 -0.07 0.06 -0.04 2.15 2.08 3hi2D1 GLN 12 HB3 -0.00 0.08 -0.03 -0.04 2.02 2.03 3hi2D1 GLN 12 HG2 0.00 0.01 -0.02 -0.04 2.40 2.34 3hi2D1 GLN 12 HG3 0.01 0.00 -0.07 -0.04 2.39 2.29 3hi2D1 GLN 12 HE21 0.00 0.03 -0.03 -0.04 6.97 6.94 3hi2D1 GLN 12 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 3hi2D1 VAL 13 H -0.00 0.44 -0.13 -0.55 8.24 7.99 3hi2D1 VAL 13 HA 0.01 0.00 0.38 -0.75 4.13 3.78 3hi2D1 VAL 13 HB -0.03 0.15 0.09 -0.04 2.12 2.29 3hi2D1 VAL 13 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.70 3hi2D1 VAL 13 HG23 0.04 0.04 -0.13 -0.04 0.95 0.85 3hi2D1 LYS 14 H -0.02 0.66 -0.15 -0.55 8.42 8.35 3hi2D1 LYS 14 HA -0.02 0.01 0.41 -0.75 4.32 3.97 3hi2D1 LYS 14 HB2 -0.02 0.06 0.12 -0.04 1.87 1.99 3hi2D1 LYS 14 HB3 -0.02 -0.03 0.01 -0.04 1.79 1.71 3hi2D1 LYS 14 HG2 -0.05 -0.02 -0.09 -0.04 1.46 1.26 3hi2D1 LYS 14 HG3 -0.05 0.10 -0.00 -0.04 1.46 1.47 3hi2D1 LYS 14 HD2 -0.03 -0.11 -0.03 -0.04 1.69 1.48 3hi2D1 LYS 14 HD3 -0.03 0.01 0.06 -0.04 1.68 1.68 3hi2D1 LYS 14 HE2 -0.06 0.17 0.09 -0.04 2.99 3.15 3hi2D1 LYS 14 HE3 -0.06 -0.16 -0.05 -0.04 2.99 2.67 3hi2D1 LYS 15 H -0.00 0.58 -0.11 -0.55 8.42 8.33 3hi2D1 LYS 15 HA 0.00 0.00 0.41 -0.75 4.32 3.98 3hi2D1 LYS 15 HB2 0.00 0.06 0.21 -0.04 1.87 2.10 3hi2D1 LYS 15 HB3 0.01 -0.02 -0.06 -0.04 1.79 1.68 3hi2D1 LYS 15 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 3hi2D1 LYS 15 HG3 -0.00 0.06 0.02 -0.04 1.46 1.50 3hi2D1 LEU 16 H 0.01 0.52 -0.28 -0.55 8.37 8.07 3hi2D1 LEU 16 HA 0.03 0.02 0.35 -0.75 4.35 3.99 3hi2D1 LEU 16 HB2 0.02 0.11 0.13 -0.04 1.64 1.86 3hi2D1 LEU 16 HB3 0.04 0.09 -0.03 -0.04 1.64 1.69 3hi2D1 LEU 16 HG 0.02 0.08 -0.01 -0.04 1.64 1.69 3hi2D1 LEU 16 HD13 0.04 -0.05 -0.16 -0.04 0.93 0.72 3hi2D1 LEU 16 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.79 3hi2D1 VAL 17 H 0.01 0.53 -0.11 -0.55 8.24 8.12 3hi2D1 VAL 17 HA 0.03 -0.02 0.35 -0.75 4.13 3.74 3hi2D1 VAL 17 HB -0.01 0.10 0.15 -0.04 2.12 2.33 3hi2D1 VAL 17 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.82 3hi2D1 VAL 17 HG23 -0.02 0.03 -0.02 -0.04 0.95 0.90 3hi2D1 ASN 18 H 0.01 0.78 -0.07 -0.55 8.53 8.71 3hi2D1 ASN 18 HA 0.02 -0.01 0.31 -0.75 4.76 4.32 3hi2D1 ASN 18 HB2 0.01 0.09 0.10 -0.04 2.88 3.03 3hi2D1 ASN 18 HB3 0.01 -0.06 0.04 -0.04 2.79 2.74 3hi2D1 ASN 18 HD21 -0.00 -0.04 -0.05 -0.04 7.03 6.90 3hi2D1 ASN 18 HD22 0.00 -0.03 -0.12 -0.04 7.74 7.55 3hi2D1 ALA 19 H 0.02 0.37 -0.45 -0.55 8.40 7.79 3hi2D1 ALA 19 HA 0.02 0.08 0.74 -0.75 4.34 4.43 3hi2D1 ALA 19 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 3hi2D1 GLY 20 H 0.04 0.59 -0.34 -0.55 8.43 8.18 3hi2D1 GLY 20 HA2 0.09 0.00 0.35 -0.51 4.01 3.94 3hi2D1 GLY 20 HA3 0.05 0.03 0.53 -0.51 4.01 4.11 3hi2D1 GLN 21 H 0.05 0.37 -0.25 -0.55 8.47 8.09 3hi2D1 GLN 21 HA 0.06 0.14 0.79 -0.75 4.36 4.60 3hi2D1 GLN 21 HB2 0.04 -0.03 0.19 -0.04 2.15 2.31 3hi2D1 GLN 21 HB3 0.05 0.11 0.29 -0.04 2.02 2.43 3hi2D1 GLN 21 HG2 0.04 -0.02 0.03 -0.04 2.40 2.41 3hi2D1 GLN 21 HG3 0.04 0.07 -0.19 -0.04 2.39 2.27 3hi2D1 GLN 21 HE21 0.02 -0.07 0.02 -0.04 6.97 6.90 3hi2D1 GLN 21 HE22 0.02 0.05 0.01 -0.04 7.69 7.73 3hi2D1 VAL 22 H 0.13 0.50 -0.28 -0.55 8.24 8.04 3hi2D1 VAL 22 HA 0.08 0.18 0.87 -0.75 4.13 4.51 3hi2D1 VAL 22 HB 0.15 -0.01 -0.02 -0.04 2.12 2.19 3hi2D1 VAL 22 HG13 -0.07 -0.02 -0.12 -0.04 0.97 0.72 3hi2D1 VAL 22 HG23 0.03 0.00 -0.24 -0.04 0.95 0.70 3hi2D1 ARG 23 H 0.10 0.82 0.44 -0.55 8.46 9.27 3hi2D1 ARG 23 HA 0.30 0.12 0.75 -0.75 4.34 4.76 3hi2D1 ARG 23 HB2 0.09 -0.03 -0.04 -0.04 1.90 1.88 3hi2D1 ARG 23 HB3 0.11 -0.02 0.09 -0.04 1.80 1.93 3hi2D1 ARG 23 HG2 0.10 -0.04 -0.64 -0.04 1.67 1.05 3hi2D1 ARG 23 HG3 0.08 -0.01 -0.15 -0.04 1.67 1.54 3hi2D1 ARG 23 HD2 0.06 -0.06 0.02 -0.04 3.22 3.20 3hi2D1 ARG 23 HD3 0.08 0.09 0.12 -0.04 3.22 3.46 3hi2D1 THR 24 H 0.22 0.29 0.23 -0.55 8.28 8.47 3hi2D1 THR 24 HA 0.08 0.21 0.94 -0.75 4.39 4.87 3hi2D1 THR 24 HB 0.00 0.00 -0.10 -0.04 4.32 4.19 3hi2D1 THR 24 HG23 0.19 0.01 -0.14 -0.04 1.22 1.24 3hi2D1 THR 25 H 0.07 0.23 0.20 -0.55 8.28 8.23 3hi2D1 THR 25 HA 0.05 0.20 0.78 -0.75 4.39 4.67 3hi2D1 THR 25 HB 0.04 -0.04 0.16 -0.04 4.32 4.44 3hi2D1 THR 25 HG23 0.05 0.06 0.02 -0.04 1.22 1.31 3hi2D1 ARG 26 H 0.03 0.21 0.19 -0.55 8.46 8.34 3hi2D1 ARG 26 HA 0.03 0.14 0.47 -0.75 4.34 4.23 3hi2D1 ARG 26 HB2 0.02 0.07 0.17 -0.04 1.90 2.13 3hi2D1 ARG 26 HB3 0.02 -0.02 0.14 -0.04 1.80 1.90 3hi2D1 ARG 26 HG2 0.01 0.00 -0.10 -0.04 1.67 1.55 3hi2D1 ARG 26 HG3 0.02 0.01 0.08 -0.04 1.67 1.73 3hi2D1 ARG 26 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 3hi2D1 ARG 26 HD3 0.01 0.02 0.04 -0.04 3.22 3.25 3hi2D1 SER 27 H 0.03 0.12 -0.03 -0.55 8.46 8.03 3hi2D1 SER 27 HA 0.02 0.14 0.49 -0.75 4.49 4.39 3hi2D1 SER 27 HB2 0.03 0.07 -0.02 -0.04 3.95 3.99 3hi2D1 SER 27 HB3 0.02 0.08 0.09 -0.04 3.93 4.09 3hi2D1 ALA 28 H 0.05 0.07 -0.27 -0.55 8.40 7.70 3hi2D1 ALA 28 HA 0.09 0.03 0.48 -0.75 4.34 4.19 3hi2D1 ALA 28 HB3 0.10 0.04 0.18 -0.04 1.41 1.68 3hi2D1 LEU 29 H 0.01 0.37 -0.27 -0.55 8.37 7.94 3hi2D1 LEU 29 HA -0.07 0.04 0.38 -0.75 4.35 3.94 3hi2D1 LEU 29 HB2 0.04 0.06 0.08 -0.04 1.64 1.79 3hi2D1 LEU 29 HB3 0.02 0.17 0.17 -0.04 1.64 1.96 3hi2D1 LEU 29 HG 0.01 0.01 -0.11 -0.04 1.64 1.52 3hi2D1 LEU 29 HD13 0.07 -0.02 -0.00 -0.04 0.93 0.94 3hi2D1 LEU 29 HD23 0.04 -0.00 -0.00 -0.04 0.89 0.89 3hi2D1 LEU 30 H 0.00 0.43 -0.07 -0.55 8.37 8.18 3hi2D1 LEU 30 HA -0.01 0.04 0.51 -0.75 4.35 4.14 3hi2D1 LEU 30 HB2 0.01 0.05 0.16 -0.04 1.64 1.82 3hi2D1 LEU 30 HB3 0.01 0.01 0.01 -0.04 1.64 1.62 3hi2D1 LEU 30 HG 0.01 0.04 0.06 -0.04 1.64 1.71 3hi2D1 LEU 30 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 3hi2D1 LEU 30 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 3hi2D1 ASN 31 H 0.01 0.47 -0.13 -0.55 8.53 8.33 3hi2D1 ASN 31 HA 0.03 0.05 0.53 -0.75 4.76 4.61 3hi2D1 ASN 31 HB2 0.09 -0.00 0.20 -0.04 2.88 3.13 3hi2D1 ASN 31 HB3 0.13 0.04 0.03 -0.04 2.79 2.95 3hi2D1 ASN 31 HD21 0.06 -0.03 -0.05 -0.04 7.03 6.97 3hi2D1 ASN 31 HD22 0.11 -0.17 0.00 -0.04 7.74 7.64 3hi2D1 ALA 32 H -0.15 0.64 -0.07 -0.55 8.40 8.27 3hi2D1 ALA 32 HA -0.24 0.03 0.44 -0.75 4.34 3.82 3hi2D1 ALA 32 HB3 -0.58 0.00 0.04 -0.04 1.41 0.83 3hi2D1 ASP 33 H -0.07 0.48 -0.15 -0.55 8.40 8.11 3hi2D1 ASP 33 HA -0.04 0.00 0.39 -0.75 4.63 4.23 3hi2D1 ASP 33 HB2 -0.02 0.01 0.13 -0.04 2.71 2.79 3hi2D1 ASP 33 HB3 -0.02 0.15 0.13 -0.04 2.70 2.93 3hi2D1 GLU 34 H -0.01 0.39 -0.28 -0.55 8.60 8.16 3hi2D1 GLU 34 HA 0.01 -0.00 0.53 -0.75 4.29 4.06 3hi2D1 GLU 34 HB2 0.03 0.31 0.20 -0.04 2.09 2.59 3hi2D1 GLU 34 HB3 0.03 -0.03 -0.00 -0.04 1.99 1.95 3hi2D1 GLU 34 HG2 0.01 0.04 0.09 -0.04 2.34 2.44 3hi2D1 GLU 34 HG3 0.02 -0.05 0.06 -0.04 2.34 2.33 3hi2D1 LEU 35 H 0.00 0.42 -0.44 -0.55 8.37 7.80 3hi2D1 LEU 35 HA 0.03 0.15 0.64 -0.75 4.35 4.42 3hi2D1 LEU 35 HB2 0.06 0.04 0.08 -0.04 1.64 1.77 3hi2D1 LEU 35 HB3 0.08 -0.09 0.11 -0.04 1.64 1.69 3hi2D1 LEU 35 HG 0.09 0.16 -0.01 -0.04 1.64 1.83 3hi2D1 LEU 35 HD13 0.25 -0.03 -0.08 -0.04 0.93 1.03 3hi2D1 LEU 35 HD23 0.06 0.01 -0.14 -0.04 0.89 0.79 3hi2D1 GLY 36 H -0.00 0.43 -0.38 -0.55 8.43 7.93 3hi2D1 GLY 36 HA2 -0.00 0.03 0.24 -0.51 4.01 3.77 3hi2D1 GLY 36 HA3 0.00 0.05 0.47 -0.51 4.01 4.03 3hi2D1 LEU 37 H -0.04 0.51 -0.10 -0.55 8.37 8.19 3hi2D1 LEU 37 HA -0.03 0.08 0.85 -0.75 4.35 4.51 3hi2D1 LEU 37 HB2 -0.15 0.02 -0.05 -0.04 1.64 1.42 3hi2D1 LEU 37 HB3 -0.11 -0.08 -0.22 -0.04 1.64 1.20 3hi2D1 LEU 37 HG 0.01 0.13 -0.41 -0.04 1.64 1.33 3hi2D1 LEU 37 HD13 0.10 -0.01 -0.15 -0.04 0.93 0.83 3hi2D1 LEU 37 HD23 0.01 0.02 -0.18 -0.04 0.89 0.70 3hi2D1 ASP 38 H -0.01 0.11 0.08 -0.55 8.40 8.03 3hi2D1 ASP 38 HA -0.00 0.26 0.71 -0.75 4.63 4.84 3hi2D1 ASP 38 HB2 0.04 -0.07 0.20 -0.04 2.71 2.84 3hi2D1 ASP 38 HB3 0.01 0.14 0.07 -0.04 2.70 2.88 3hi2D1 PHE 39 H 0.16 0.20 0.12 -0.55 8.34 8.27 3hi2D1 PHE 39 HA -0.06 0.12 0.37 -0.75 4.62 4.29 3hi2D1 PHE 39 HB2 -0.03 0.04 0.12 -0.04 3.15 3.24 3hi2D1 PHE 39 HB3 -0.02 -0.02 0.13 -0.04 3.06 3.10 3hi2D1 PHE 39 HD2 -0.01 -0.03 -0.17 -0.04 7.28 7.02 3hi2D1 PHE 39 HE2 0.00 -0.02 -0.09 -0.04 7.38 7.23 3hi2D1 PHE 39 HZ 0.01 0.27 -0.23 -0.04 7.32 7.33 3hi2D1 ASP 40 H 0.18 0.09 -0.11 -0.55 8.40 8.01 3hi2D1 ASP 40 HA 0.11 0.13 0.42 -0.75 4.63 4.54 3hi2D1 ASP 40 HB2 0.06 -0.05 0.04 -0.04 2.71 2.73 3hi2D1 ASP 40 HB3 0.05 0.07 -0.04 -0.04 2.70 2.74 3hi2D1 GLY 41 H 0.01 -0.02 -0.36 -0.55 8.43 7.52 3hi2D1 GLY 41 HA2 -0.00 0.08 0.45 -0.51 4.01 4.03 3hi2D1 GLY 41 HA3 -0.02 0.03 0.26 -0.51 4.01 3.77 3hi2D1 MET 42 H -0.12 0.51 -0.25 -0.55 8.47 8.06 3hi2D1 MET 42 HA 0.00 0.06 0.45 -0.75 4.52 4.28 3hi2D1 MET 42 HB2 -0.32 0.11 0.04 -0.04 2.15 1.94 3hi2D1 MET 42 HB3 -0.11 -0.03 -0.07 -0.04 2.03 1.77 3hi2D1 MET 42 HG2 -0.77 -0.01 -0.10 -0.04 2.63 1.71 3hi2D1 MET 42 HG3 -0.28 0.21 -0.15 -0.04 2.56 2.30 3hi2D1 MET 42 HE3 -0.24 -0.01 -0.19 -0.04 2.10 1.62 3hi2D1 CYS 43 H -0.17 0.41 -0.21 -0.55 8.50 7.99 3hi2D1 CYS 43 HA -0.10 0.02 0.40 -0.75 4.58 4.14 3hi2D1 CYS 43 HB2 -0.04 0.11 0.15 -0.04 2.97 3.15 3hi2D1 CYS 43 HB3 -0.03 -0.01 -0.02 -0.04 2.97 2.87 3hi2D1 ASN 44 H -0.02 0.56 -0.14 -0.55 8.53 8.38 3hi2D1 ASN 44 HA -0.01 0.01 0.41 -0.75 4.76 4.42 3hi2D1 ASN 44 HB2 0.00 0.04 0.09 -0.04 2.88 2.97 3hi2D1 ASN 44 HB3 0.00 0.09 0.07 -0.04 2.79 2.91 3hi2D1 ASN 44 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.94 3hi2D1 ASN 44 HD22 0.01 0.02 -0.07 -0.04 7.74 7.65 3hi2D1 VAL 45 H 0.01 0.43 -0.34 -0.55 8.24 7.80 3hi2D1 VAL 45 HA 0.01 0.03 0.43 -0.75 4.13 3.84 3hi2D1 VAL 45 HB 0.11 0.15 0.10 -0.04 2.12 2.44 3hi2D1 VAL 45 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.72 3hi2D1 VAL 45 HG23 0.10 0.05 -0.01 -0.04 0.95 1.05 3hi2D1 ILE 46 H -0.02 0.42 -0.23 -0.55 8.25 7.87 3hi2D1 ILE 46 HA -0.11 -0.00 0.36 -0.75 4.18 3.68 3hi2D1 ILE 46 HB -0.05 0.15 0.15 -0.04 1.89 2.10 3hi2D1 ILE 46 HG12 -0.06 -0.06 -0.06 -0.04 1.49 1.28 3hi2D1 ILE 46 HG13 -0.01 0.05 -0.00 -0.04 1.21 1.21 3hi2D1 ILE 46 HG23 -0.09 -0.02 -0.20 -0.04 0.93 0.58 3hi2D1 ILE 46 HD13 -0.03 -0.03 -0.12 -0.04 0.88 0.65 3hi2D1 ILE 47 H -0.03 0.60 -0.07 -0.55 8.25 8.19 3hi2D1 ILE 47 HA -0.04 -0.03 0.39 -0.75 4.18 3.75 3hi2D1 ILE 47 HB -0.02 0.06 0.12 -0.04 1.89 2.01 3hi2D1 ILE 47 HG12 -0.02 0.17 -0.01 -0.04 1.49 1.59 3hi2D1 ILE 47 HG13 -0.01 -0.05 -0.05 -0.04 1.21 1.07 3hi2D1 ILE 47 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.77 3hi2D1 ILE 47 HD13 -0.02 -0.02 -0.00 -0.04 0.88 0.80 3hi2D1 GLY 48 H -0.03 0.49 -0.34 -0.55 8.43 8.00 3hi2D1 GLY 48 HA2 -0.02 -0.02 0.44 -0.51 4.01 3.91 3hi2D1 GLY 48 HA3 -0.02 -0.04 0.30 -0.51 4.01 3.75 3hi2D1 LEU 49 H -0.07 0.41 -0.49 -0.55 8.37 7.67 3hi2D1 LEU 49 HA -0.03 -0.07 0.33 -0.75 4.35 3.82 3hi2D1 LEU 49 HB2 -0.18 0.11 0.08 -0.04 1.64 1.60 3hi2D1 LEU 49 HB3 -0.18 -0.06 -0.03 -0.04 1.64 1.33 3hi2D1 LEU 49 HG -0.16 0.21 0.12 -0.04 1.64 1.78 3hi2D1 LEU 49 HD13 -0.74 -0.03 -0.04 -0.04 0.93 0.07 3hi2D1 LEU 49 HD23 -0.07 -0.03 -0.05 -0.04 0.89 0.70 3hi2D1 SER 50 H 0.03 0.07 0.21 -0.55 8.46 8.23 3hi2D1 SER 50 HA 0.02 0.25 0.76 -0.75 4.49 4.77 3hi2D1 SER 50 HB2 0.04 -0.02 0.12 -0.04 3.95 4.04 3hi2D1 SER 50 HB3 0.04 -0.17 0.18 -0.04 3.93 3.93 3hi2D1 GLU 51 H 0.05 0.19 0.16 -0.55 8.60 8.45 3hi2D1 GLU 51 HA 0.16 0.10 0.49 -0.75 4.29 4.28 3hi2D1 GLU 51 HB2 0.04 0.01 0.12 -0.04 2.09 2.21 3hi2D1 GLU 51 HB3 0.03 0.07 0.09 -0.04 1.99 2.15 3hi2D1 GLU 51 HG2 0.02 -0.02 0.06 -0.04 2.34 2.36 3hi2D1 GLU 51 HG3 0.02 -0.00 0.11 -0.04 2.34 2.43 3hi2D1 SER 52 H 0.06 0.02 -0.12 -0.55 8.46 7.88 3hi2D1 SER 52 HA 0.07 0.14 0.49 -0.75 4.49 4.44 3hi2D1 SER 52 HB2 0.03 0.08 0.03 -0.04 3.95 4.05 3hi2D1 SER 52 HB3 0.03 -0.01 0.10 -0.04 3.93 4.01 3hi2D1 ASP 53 H 0.12 0.12 -0.41 -0.55 8.40 7.69 3hi2D1 ASP 53 HA 0.05 0.15 0.47 -0.75 4.63 4.54 3hi2D1 ASP 53 HB2 0.23 0.19 0.09 -0.04 2.71 3.18 3hi2D1 ASP 53 HB3 0.13 -0.09 -0.01 -0.04 2.70 2.69 3hi2D1 PHE 54 H 0.24 0.34 -0.41 -0.55 8.34 7.96 3hi2D1 PHE 54 HA -0.55 -0.00 0.53 -0.75 4.62 3.84 3hi2D1 PHE 54 HB2 -0.22 -0.12 0.09 -0.04 3.15 2.87 3hi2D1 PHE 54 HB3 -0.09 0.19 0.15 -0.04 3.06 3.27 3hi2D1 PHE 54 HD2 -0.65 0.03 -0.14 -0.04 7.28 6.48 3hi2D1 PHE 54 HE2 -0.16 -0.00 -0.40 -0.04 7.38 6.77 3hi2D1 PHE 54 HZ -0.13 0.02 -0.61 -0.04 7.32 6.55 3hi2D1 TYR 55 H -0.71 0.71 0.46 -0.55 8.29 8.20 3hi2D1 TYR 55 HA -0.32 0.18 0.90 -0.75 4.56 4.56 3hi2D1 TYR 55 HB2 -0.22 0.02 -0.07 -0.04 3.06 2.75 3hi2D1 TYR 55 HB3 -0.25 -0.01 0.03 -0.04 2.98 2.70 3hi2D1 TYR 55 HD2 0.02 0.01 -0.02 -0.04 7.15 7.12 3hi2D1 TYR 55 HE2 0.00 -0.03 -0.05 -0.04 6.85 6.73 3hi2D1 LYS 56 H -0.72 0.30 0.35 -0.55 8.42 7.80 3hi2D1 LYS 56 HA -0.64 0.15 0.43 -0.75 4.32 3.51 3hi2D1 LYS 56 HB2 -0.28 0.05 0.14 -0.04 1.87 1.74 3hi2D1 LYS 56 HB3 -0.73 0.15 -0.06 -0.04 1.79 1.10 3hi2D1 LYS 56 HG2 -0.52 -0.09 -0.11 -0.04 1.46 0.70 3hi2D1 LYS 56 HG3 -0.19 -0.04 -0.30 -0.04 1.46 0.89 3hi2D1 SER 57 H 0.03 0.72 0.34 -0.55 8.46 9.00 3hi2D1 SER 57 HA 0.20 0.19 1.13 -0.75 4.49 5.25 3hi2D1 SER 57 HB2 0.22 0.01 -0.03 -0.04 3.95 4.11 3hi2D1 SER 57 HB3 -0.03 -0.02 0.14 -0.04 3.93 3.98 3hi2D1 MET 58 H 0.25 0.77 0.40 -0.55 8.47 9.34 3hi2D1 MET 58 HA 0.24 0.26 1.02 -0.75 4.52 5.29 3hi2D1 MET 58 HB2 0.05 -0.08 -0.03 -0.04 2.15 2.06 3hi2D1 MET 58 HB3 0.01 0.05 -0.06 -0.04 2.03 1.98 3hi2D1 MET 58 HG2 0.01 0.07 -0.16 -0.04 2.63 2.51 3hi2D1 MET 58 HG3 0.04 -0.02 -0.16 -0.04 2.56 2.39 3hi2D1 MET 58 HE3 0.04 -0.01 -0.10 -0.04 2.10 1.99 3hi2D1 THR 59 H -0.18 0.37 0.16 -0.55 8.28 8.08 3hi2D1 THR 59 HA -0.50 0.21 0.96 -0.75 4.39 4.31 3hi2D1 THR 59 HB -2.68 -0.02 -0.11 -0.04 4.32 1.48 3hi2D1 THR 59 HG23 -0.57 0.02 0.07 -0.04 1.22 0.69 3hi2D1 THR 60 H -0.20 0.18 0.03 -0.55 8.28 7.74 3hi2D1 THR 60 HA -0.14 0.27 0.70 -0.75 4.39 4.46 3hi2D1 THR 60 HB -0.08 0.03 0.07 -0.04 4.32 4.30 3hi2D1 THR 60 HG23 -0.06 0.01 -0.15 -0.04 1.22 0.98 3hi2D1 HIS 64 HA -0.20 0.01 0.20 -0.75 4.63 3.89 3hi2D1 HIS 64 HB2 -0.04 -0.00 -0.11 -0.04 3.26 3.07 3hi2D1 HIS 64 HB3 -0.04 0.02 0.03 -0.04 3.20 3.16 3hi2D1 HIS 64 HD2 -0.02 0.02 0.01 -0.04 6.97 6.93 3hi2D1 HIS 64 HE1 -0.02 -0.00 0.02 -0.04 7.75 7.70 3hi2D1 THR 65 H -0.05 0.15 0.10 -0.55 8.28 7.93 3hi2D1 THR 65 HA 0.01 0.13 -0.04 -0.75 4.39 3.74 3hi2D1 THR 65 HB -0.01 -0.02 0.03 -0.04 4.32 4.28 3hi2D1 THR 65 HG23 0.03 -0.01 0.03 -0.04 1.22 1.23 3hi2D1 ILE 66 H -0.23 0.11 -0.02 -0.55 8.25 7.56 3hi2D1 ILE 66 HA -0.10 0.19 1.02 -0.75 4.18 4.55 3hi2D1 ILE 66 HB -0.13 -0.06 0.06 -0.04 1.89 1.72 3hi2D1 ILE 66 HG12 -0.07 -0.09 -0.16 -0.04 1.49 1.12 3hi2D1 ILE 66 HG13 -0.06 -0.00 -0.05 -0.04 1.21 1.05 3hi2D1 ILE 66 HG23 -0.05 0.01 -0.15 -0.04 0.93 0.71 3hi2D1 ILE 66 HD13 -0.06 0.05 -0.06 -0.04 0.88 0.78 3hi2D1 TRP 67 H -0.04 0.16 0.21 -0.55 7.97 7.76 3hi2D1 TRP 67 HA -0.09 0.29 0.89 -0.75 4.62 4.96 3hi2D1 TRP 67 HB2 -0.72 -0.06 0.11 -0.04 3.23 2.52 3hi2D1 TRP 67 HB3 -0.12 -0.04 -0.05 -0.04 3.23 2.98 3hi2D1 TRP 67 HD1 -0.38 0.01 -0.09 -0.04 7.22 6.72 3hi2D1 TRP 67 HE1 0.02 0.03 -0.07 -0.04 10.20 10.14 3hi2D1 TRP 67 HE3 -0.01 -0.04 -0.48 -0.04 7.59 7.03 3hi2D1 TRP 67 HZ2 0.03 0.00 -0.06 -0.04 7.44 7.37 3hi2D1 TRP 67 HZ3 -0.00 0.14 -0.20 -0.04 7.13 7.03 3hi2D1 TRP 67 HH2 0.01 0.11 -0.12 -0.04 7.19 7.15 3hi2D1 GLN 68 H 0.21 0.83 0.39 -0.55 8.47 9.35 3hi2D1 GLN 68 HA 0.13 0.26 0.97 -0.75 4.36 4.97 3hi2D1 GLN 68 HB2 0.09 -0.03 0.13 -0.04 2.15 2.30 3hi2D1 GLN 68 HB3 0.10 -0.02 -0.07 -0.04 2.02 1.98 3hi2D1 GLN 68 HG2 0.04 0.03 -0.20 -0.04 2.40 2.23 3hi2D1 GLN 68 HG3 -0.00 0.03 -0.12 -0.04 2.39 2.25 3hi2D1 GLN 68 HE21 0.01 -0.02 -0.09 -0.04 6.97 6.83 3hi2D1 GLN 68 HE22 -0.01 0.00 -0.11 -0.04 7.69 7.53 3hi2D1 ASP 69 H 0.20 0.64 0.36 -0.55 8.40 9.05 3hi2D1 ASP 69 HA 0.25 0.15 1.04 -0.75 4.63 5.32 3hi2D1 ASP 69 HB2 0.32 0.03 0.25 -0.04 2.71 3.26 3hi2D1 ASP 69 HB3 0.31 0.08 0.03 -0.04 2.70 3.08 3hi2D1 VAL 70 H 0.01 0.90 0.50 -0.55 8.24 9.11 3hi2D1 VAL 70 HA 0.14 0.28 1.05 -0.75 4.13 4.84 3hi2D1 VAL 70 HB -0.00 -0.09 0.23 -0.04 2.12 2.22 3hi2D1 VAL 70 HG13 0.30 0.01 -0.14 -0.04 0.97 1.10 3hi2D1 VAL 70 HG23 0.10 -0.00 -0.12 -0.04 0.95 0.89 3hi2D1 TYR 71 H 0.21 0.76 0.47 -0.55 8.29 9.18 3hi2D1 TYR 71 HA -0.00 0.19 1.02 -0.75 4.56 5.01 3hi2D1 TYR 71 HB2 -0.02 -0.00 0.07 -0.04 3.06 3.07 3hi2D1 TYR 71 HB3 -0.02 0.01 -0.04 -0.04 2.98 2.90 3hi2D1 TYR 71 HD2 0.10 0.05 -0.28 -0.04 7.15 6.99 3hi2D1 TYR 71 HE2 0.11 -0.03 -0.10 -0.04 6.85 6.79 3hi2D1 ARG 72 H -0.05 0.72 0.20 -0.55 8.46 8.78 3hi2D1 ARG 72 HA -0.39 0.49 1.16 -0.75 4.34 4.84 3hi2D1 ARG 72 HB2 -0.68 -0.04 0.08 -0.04 1.90 1.21 3hi2D1 ARG 72 HB3 -1.37 -0.06 -0.09 -0.04 1.80 0.24 3hi2D1 ARG 72 HG2 -0.26 0.05 -0.05 -0.04 1.67 1.37 3hi2D1 ARG 72 HG3 -0.23 -0.01 0.10 -0.04 1.67 1.50 3hi2D1 ARG 72 HD2 -0.34 -0.04 -0.02 -0.04 3.22 2.78 3hi2D1 ARG 72 HD3 -0.70 -0.05 -0.06 -0.04 3.22 2.37 3hi2D1 PRO 73 HA -0.04 0.02 0.54 -0.51 4.44 4.45 3hi2D1 PRO 73 HB2 -0.03 0.06 -0.13 -0.04 2.28 2.13 3hi2D1 PRO 73 HB3 -0.02 -0.00 0.05 -0.04 2.02 2.00 3hi2D1 PRO 73 HG2 -0.09 0.00 -0.04 -0.04 2.03 1.87 3hi2D1 PRO 73 HG3 -0.06 0.03 -0.07 -0.04 2.03 1.89 3hi2D1 PRO 73 HD2 -0.15 0.32 0.04 -0.04 3.68 3.85 3hi2D1 PRO 73 HD3 -0.01 -0.02 -0.17 -0.04 3.65 3.41 3hi2D1 ARG 74 H -0.03 0.12 0.17 -0.55 8.46 8.17 3hi2D1 ARG 74 HA -0.03 0.13 0.74 -0.75 4.34 4.42 3hi2D1 ARG 74 HB2 -0.02 -0.04 0.16 -0.04 1.90 1.95 3hi2D1 ARG 74 HB3 -0.01 0.03 -0.06 -0.04 1.80 1.71 3hi2D1 ARG 74 HG2 -0.03 -0.03 -0.03 -0.04 1.67 1.54 3hi2D1 ARG 74 HG3 -0.05 0.08 -0.06 -0.04 1.67 1.60 3hi2D1 ARG 74 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.14 3hi2D1 ARG 74 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3hi2D1 LEU 75 H -0.01 0.78 0.12 -0.55 8.37 8.72 3hi2D1 LEU 75 HA 0.01 0.19 0.85 -0.75 4.35 4.64 3hi2D1 LEU 75 HB2 0.03 0.07 -0.00 -0.04 1.64 1.69 3hi2D1 LEU 75 HB3 0.03 -0.10 0.11 -0.04 1.64 1.64 3hi2D1 LEU 75 HG 0.00 0.07 -0.28 -0.04 1.64 1.40 3hi2D1 LEU 75 HD13 0.09 0.01 -0.09 -0.04 0.93 0.89 3hi2D1 LEU 75 HD23 0.01 0.03 -0.17 -0.04 0.89 0.72 3hi2D1 VAL 76 H 0.01 0.18 0.14 -0.55 8.24 8.02 3hi2D1 VAL 76 HA 0.01 0.08 0.37 -0.75 4.13 3.83 3hi2D1 VAL 76 HB 0.01 -0.01 0.13 -0.04 2.12 2.21 3hi2D1 VAL 76 HG13 0.01 0.01 -0.03 -0.04 0.97 0.92 3hi2D1 VAL 76 HG23 0.01 0.01 0.04 -0.04 0.95 0.96 3hi2D1 THR 77 H 0.02 0.03 -0.35 -0.55 8.28 7.44 3hi2D1 THR 77 HA 0.02 0.14 0.60 -0.75 4.39 4.39 3hi2D1 THR 77 HB 0.03 0.01 0.10 -0.04 4.32 4.42 3hi2D1 THR 77 HG23 0.03 0.00 0.00 -0.04 1.22 1.21 3hi2D1 GLY 78 H 0.01 0.60 -0.42 -0.55 8.43 8.07 3hi2D1 GLY 78 HA2 0.00 0.00 0.27 -0.51 4.01 3.77 3hi2D1 GLY 78 HA3 0.01 0.18 0.82 -0.51 4.01 4.51 3hi2D1 GLN 79 H 0.00 0.10 0.14 -0.55 8.47 8.16 3hi2D1 GLN 79 HA -0.05 0.23 0.78 -0.75 4.36 4.57 3hi2D1 GLN 79 HB2 -0.03 -0.06 0.10 -0.04 2.15 2.11 3hi2D1 GLN 79 HB3 0.00 -0.05 0.08 -0.04 2.02 2.02 3hi2D1 GLN 79 HG2 -0.16 -0.04 -0.27 -0.04 2.40 1.89 3hi2D1 GLN 79 HG3 -0.16 0.23 -0.14 -0.04 2.39 2.28 3hi2D1 GLN 79 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.85 3hi2D1 GLN 79 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 3hi2D1 VAL 80 H -0.09 0.61 0.22 -0.55 8.24 8.42 3hi2D1 VAL 80 HA 0.02 0.11 0.77 -0.75 4.13 4.28 3hi2D1 VAL 80 HB 0.01 0.01 -0.16 -0.04 2.12 1.94 3hi2D1 VAL 80 HG13 -0.12 0.01 -0.06 -0.04 0.97 0.76 3hi2D1 VAL 80 HG23 -0.23 -0.00 -0.17 -0.04 0.95 0.50 3hi2D1 TYR 81 H 0.14 0.16 0.12 -0.55 8.29 8.16 3hi2D1 TYR 81 HA -0.08 0.33 1.05 -0.75 4.56 5.10 3hi2D1 TYR 81 HB2 -0.06 -0.04 0.15 -0.04 3.06 3.07 3hi2D1 TYR 81 HB3 -0.04 -0.04 -0.03 -0.04 2.98 2.83 3hi2D1 TYR 81 HD2 -0.04 -0.03 -0.13 -0.04 7.15 6.90 3hi2D1 TYR 81 HE2 -0.44 -0.01 -0.10 -0.04 6.85 6.25 3hi2D1 LEU 82 H -0.08 0.77 0.36 -0.55 8.37 8.87 3hi2D1 LEU 82 HA -0.15 0.18 1.02 -0.75 4.35 4.65 3hi2D1 LEU 82 HB2 -0.24 0.07 0.12 -0.04 1.64 1.56 3hi2D1 LEU 82 HB3 -0.76 -0.02 -0.08 -0.04 1.64 0.74 3hi2D1 LEU 82 HG -0.09 0.07 0.01 -0.04 1.64 1.59 3hi2D1 LEU 82 HD13 0.01 -0.03 -0.26 -0.04 0.93 0.62 3hi2D1 LEU 82 HD23 -0.19 -0.01 -0.14 -0.04 0.89 0.51 3hi2D1 LYS 83 H 0.05 0.49 0.31 -0.55 8.42 8.71 3hi2D1 LYS 83 HA 0.14 0.32 0.97 -0.75 4.32 5.01 3hi2D1 LYS 83 HB2 0.08 -0.06 -0.08 -0.04 1.87 1.77 3hi2D1 LYS 83 HB3 0.10 0.03 -0.08 -0.04 1.79 1.79 3hi2D1 LYS 83 HG2 0.07 -0.03 -0.09 -0.04 1.46 1.37 3hi2D1 LYS 83 HG3 0.06 -0.03 -0.11 -0.04 1.46 1.35 3hi2D1 LYS 83 HD2 0.10 0.03 -0.21 -0.04 1.69 1.57 3hi2D1 LYS 83 HD3 0.10 -0.02 -0.53 -0.04 1.68 1.19 3hi2D1 LYS 83 HE2 0.05 -0.04 -0.12 -0.04 2.99 2.84 3hi2D1 LYS 83 HE3 0.06 0.04 -0.14 -0.04 2.99 2.91 3hi2D1 ILE 84 H 0.19 0.64 0.38 -0.55 8.25 8.91 3hi2D1 ILE 84 HA 0.09 0.38 1.05 -0.75 4.18 4.95 3hi2D1 ILE 84 HB 0.08 0.01 0.04 -0.04 1.89 1.98 3hi2D1 ILE 84 HG12 0.29 0.07 0.06 -0.04 1.49 1.87 3hi2D1 ILE 84 HG13 0.20 -0.15 0.11 -0.04 1.21 1.34 3hi2D1 ILE 84 HG23 0.06 0.02 -0.16 -0.04 0.93 0.80 3hi2D1 ILE 84 HD13 0.09 -0.00 -0.10 -0.04 0.88 0.83 3hi2D1 THR 85 H 0.08 0.64 0.36 -0.55 8.28 8.81 3hi2D1 THR 85 HA 0.10 0.22 0.98 -0.75 4.39 4.93 3hi2D1 THR 85 HB 0.05 -0.06 0.04 -0.04 4.32 4.30 3hi2D1 THR 85 HG23 0.03 0.15 -0.02 -0.04 1.22 1.34 3hi2D1 VAL 86 H 0.10 0.21 0.16 -0.55 8.24 8.16 3hi2D1 VAL 86 HA 0.06 0.31 0.97 -0.75 4.13 4.72 3hi2D1 VAL 86 HB 0.12 -0.01 0.13 -0.04 2.12 2.32 3hi2D1 VAL 86 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.79 3hi2D1 VAL 86 HG23 0.08 -0.00 -0.13 -0.04 0.95 0.86 3hi2D1 ILE 87 H 0.04 0.78 0.21 -0.55 8.25 8.73 3hi2D1 ILE 87 HA -0.09 0.14 0.82 -0.75 4.18 4.29 3hi2D1 ILE 87 HB 0.00 0.04 0.06 -0.04 1.89 1.95 3hi2D1 ILE 87 HG12 0.00 -0.03 -0.33 -0.04 1.49 1.09 3hi2D1 ILE 87 HG13 -0.02 -0.01 -0.09 -0.04 1.21 1.05 3hi2D1 ILE 87 HG23 -0.26 0.01 -0.11 -0.04 0.93 0.53 3hi2D1 ILE 87 HD13 -0.05 0.08 -0.07 -0.04 0.88 0.80 3hi2D1 HIS 88 H -0.13 0.17 0.07 -0.55 8.41 7.97 3hi2D1 HIS 88 HA 0.04 0.03 0.31 -0.75 4.63 4.25 3hi2D1 HIS 88 HB2 0.03 0.14 -0.16 -0.04 3.26 3.24 3hi2D1 HIS 88 HB3 0.03 0.03 0.15 -0.04 3.20 3.37 3hi2D1 HIS 88 HD2 0.03 0.01 0.04 -0.04 6.97 7.01 3hi2D1 HIS 88 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 3hi2D1 ASP 89 H 0.08 0.01 -0.22 -0.55 8.40 7.73 3hi2D1 ASP 89 HA 0.06 -0.04 0.19 -0.75 4.63 4.08 3hi2D1 ASP 89 HB2 0.07 0.10 -0.29 -0.04 2.71 2.55 3hi2D1 ASP 89 HB3 0.05 0.04 0.22 -0.04 2.70 2.97 3hi2D1 VAL 90 H 0.07 0.14 -0.42 -0.55 8.24 7.48 3hi2D1 VAL 90 HA 0.06 0.25 0.70 -0.75 4.13 4.39 3hi2D1 VAL 90 HB 0.08 0.07 0.02 -0.04 2.12 2.25 3hi2D1 VAL 90 HG13 0.07 -0.03 -0.30 -0.04 0.97 0.67 3hi2D1 VAL 90 HG23 0.07 0.05 -0.20 -0.04 0.95 0.83 3hi2D1 LEU 91 H 0.06 0.70 0.21 -0.55 8.37 8.79 3hi2D1 LEU 91 HA 0.06 0.13 0.80 -0.75 4.35 4.58 3hi2D1 LEU 91 HB2 0.04 -0.01 0.06 -0.04 1.64 1.69 3hi2D1 LEU 91 HB3 0.04 0.01 0.23 -0.04 1.64 1.88 3hi2D1 LEU 91 HG 0.02 0.02 -0.06 -0.04 1.64 1.57 3hi2D1 LEU 91 HD13 0.03 0.00 -0.41 -0.04 0.93 0.51 3hi2D1 LEU 91 HD23 0.05 0.01 -0.11 -0.04 0.89 0.80 3hi2D1 ILE 92 H 0.06 0.84 0.43 -0.55 8.25 9.02 3hi2D1 ILE 92 HA 0.06 0.28 1.01 -0.75 4.18 4.78 3hi2D1 ILE 92 HB 0.05 -0.06 0.13 -0.04 1.89 1.98 3hi2D1 ILE 92 HG12 0.05 0.07 -0.23 -0.04 1.49 1.35 3hi2D1 ILE 92 HG13 0.05 -0.03 -0.10 -0.04 1.21 1.08 3hi2D1 ILE 92 HG23 0.06 -0.02 -0.22 -0.04 0.93 0.71 3hi2D1 ILE 92 HD13 0.07 0.01 -0.20 -0.04 0.88 0.72 3hi2D1 VAL 93 H 0.05 0.59 0.38 -0.55 8.24 8.72 3hi2D1 VAL 93 HA 0.08 0.32 1.11 -0.75 4.13 4.88 3hi2D1 VAL 93 HB 0.02 -0.01 -0.05 -0.04 2.12 2.04 3hi2D1 VAL 93 HG13 -0.05 0.03 -0.00 -0.04 0.97 0.91 3hi2D1 VAL 93 HG23 0.18 0.01 -0.11 -0.04 0.95 0.99 3hi2D1 SER 94 H 0.12 0.80 0.44 -0.55 8.46 9.27 3hi2D1 SER 94 HA 0.15 -0.00 0.92 -0.75 4.49 4.80 3hi2D1 SER 94 HB2 0.09 0.04 0.05 -0.04 3.95 4.09 3hi2D1 SER 94 HB3 0.09 -0.07 0.06 -0.04 3.93 3.97 3hi2D1 PHE 95 H 0.23 0.02 0.11 -0.55 8.34 8.14 3hi2D1 PHE 95 HA 0.05 0.33 0.77 -0.75 4.62 5.01 3hi2D1 PHE 95 HB2 0.02 -0.09 0.06 -0.04 3.15 3.09 3hi2D1 PHE 95 HB3 0.03 0.05 0.03 -0.04 3.06 3.12 3hi2D1 PHE 95 HD2 0.01 -0.04 -0.32 -0.04 7.28 6.89 3hi2D1 PHE 95 HE2 -0.02 0.02 -0.11 -0.04 7.38 7.23 3hi2D1 PHE 95 HZ -0.02 0.01 -0.09 -0.04 7.32 7.18