============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 12 1.000 -2.915 9.842 -4.867 -99.200 -91.000 TRP 28 1.040 2.910 2.844 -2.943 -99.200 -91.000 TRP6 28 1.020 3.612 0.625 -2.558 -99.200 -91.000 TYR 39 0.840 8.339 11.155 0.308 -99.200 -91.000 TYR 41 0.840 6.883 4.458 -0.879 -99.200 -91.000 HIS 44 0.900 1.119 -5.720 9.226 -99.200 -91.000 PHE 71 1.000 -9.622 -10.701 1.916 -99.200 -91.000 TYR 72 0.840 -1.594 -13.332 2.087 -99.200 -91.000 PHE 89 1.000 -5.113 -0.920 5.948 -99.200 -91.000 HIS 93 0.900 -9.580 -14.691 -3.365 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dleA8 GLY 1 HA2 -0.01 -0.02 0.14 -0.51 4.01 3.61 2dleA8 GLY 1 HA3 -0.01 -0.06 0.18 -0.51 4.01 3.61 2dleA8 SER 2 H -0.03 0.17 0.07 -0.55 8.46 8.13 2dleA8 SER 2 HA -0.08 0.09 0.70 -0.75 4.49 4.44 2dleA8 SER 2 HB2 -0.03 -0.06 -0.04 -0.04 3.95 3.78 2dleA8 SER 2 HB3 -0.04 0.04 -0.03 -0.04 3.93 3.87 2dleA8 SER 3 H -0.08 0.14 0.11 -0.55 8.46 8.08 2dleA8 SER 3 HA -0.02 0.19 0.83 -0.75 4.49 4.74 2dleA8 SER 3 HB2 -0.05 0.00 0.02 -0.04 3.95 3.88 2dleA8 SER 3 HB3 -0.01 0.04 0.03 -0.04 3.93 3.95 2dleA8 GLY 4 H -0.01 0.15 0.13 -0.55 8.43 8.16 2dleA8 GLY 4 HA2 -0.01 0.12 0.73 -0.51 4.01 4.33 2dleA8 GLY 4 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 2dleA8 SER 5 H -0.01 0.25 0.09 -0.55 8.46 8.24 2dleA8 SER 5 HA 0.00 0.05 0.43 -0.75 4.49 4.22 2dleA8 SER 5 HB2 0.01 -0.01 -0.11 -0.04 3.95 3.80 2dleA8 SER 5 HB3 0.01 0.21 -0.14 -0.04 3.93 3.97 2dleA8 SER 6 H 0.01 0.18 0.02 -0.55 8.46 8.12 2dleA8 SER 6 HA 0.00 0.06 0.49 -0.75 4.49 4.29 2dleA8 SER 6 HB2 0.01 0.01 0.17 -0.04 3.95 4.10 2dleA8 SER 6 HB3 0.01 0.05 0.08 -0.04 3.93 4.03 2dleA8 GLY 7 H 0.01 0.37 0.31 -0.55 8.43 8.57 2dleA8 GLY 7 HA2 0.02 0.02 0.35 -0.51 4.01 3.88 2dleA8 GLY 7 HA3 0.02 0.00 0.35 -0.51 4.01 3.87 2dleA8 ALA 8 H 0.03 0.17 -0.14 -0.55 8.40 7.92 2dleA8 ALA 8 HA 0.04 0.16 0.73 -0.75 4.34 4.52 2dleA8 ALA 8 HB3 0.03 0.04 -0.16 -0.04 1.41 1.27 2dleA8 ILE 9 H 0.06 0.15 0.06 -0.55 8.25 7.97 2dleA8 ILE 9 HA 0.15 0.03 0.42 -0.75 4.18 4.03 2dleA8 ILE 9 HB 0.03 -0.01 0.10 -0.04 1.89 1.98 2dleA8 ILE 9 HG12 0.24 0.03 -0.03 -0.04 1.49 1.69 2dleA8 ILE 9 HG13 0.09 -0.01 0.05 -0.04 1.21 1.30 2dleA8 ILE 9 HG23 0.18 0.01 -0.18 -0.04 0.93 0.89 2dleA8 ILE 9 HD13 -0.11 0.00 -0.07 -0.04 0.88 0.67 2dleA8 GLN 10 H 0.18 0.16 0.29 -0.55 8.47 8.55 2dleA8 GLN 10 HA 0.11 0.08 0.99 -0.75 4.36 4.79 2dleA8 GLN 10 HB2 0.07 0.02 -0.12 -0.04 2.15 2.08 2dleA8 GLN 10 HB3 0.10 -0.02 0.10 -0.04 2.02 2.16 2dleA8 GLN 10 HG2 0.19 0.02 -0.42 -0.04 2.40 2.15 2dleA8 GLN 10 HG3 0.10 0.05 -0.01 -0.04 2.39 2.49 2dleA8 GLN 10 HE21 0.03 0.00 -0.09 -0.04 6.97 6.87 2dleA8 GLN 10 HE22 0.00 -0.03 -0.22 -0.04 7.69 7.40 2dleA8 VAL 11 H 0.12 0.39 0.19 -0.55 8.24 8.39 2dleA8 VAL 11 HA 0.17 0.07 0.73 -0.75 4.13 4.35 2dleA8 VAL 11 HB -0.03 0.13 0.19 -0.04 2.12 2.37 2dleA8 VAL 11 HG13 -0.19 -0.00 -0.14 -0.04 0.97 0.60 2dleA8 VAL 11 HG23 0.04 -0.02 -0.10 -0.04 0.95 0.83 2dleA8 PHE 12 H -0.15 0.65 0.35 -0.55 8.34 8.64 2dleA8 PHE 12 HA 0.07 0.14 0.77 -0.75 4.62 4.84 2dleA8 PHE 12 HB2 0.05 -0.08 0.11 -0.04 3.15 3.20 2dleA8 PHE 12 HB3 0.05 0.05 -0.17 -0.04 3.06 2.96 2dleA8 PHE 12 HD2 0.06 0.05 -0.13 -0.04 7.28 7.22 2dleA8 PHE 12 HE2 0.05 -0.07 -0.07 -0.04 7.38 7.25 2dleA8 PHE 12 HZ 0.04 -0.08 -0.16 -0.04 7.32 7.08 2dleA8 ASP 13 H 0.23 0.18 0.17 -0.55 8.40 8.43 2dleA8 ASP 13 HA 0.10 0.07 0.32 -0.75 4.63 4.37 2dleA8 ASP 13 HB2 0.02 -0.02 -0.25 -0.04 2.71 2.42 2dleA8 ASP 13 HB3 -0.11 -0.02 0.35 -0.04 2.70 2.88 2dleA8 VAL 14 H 0.10 0.02 -0.08 -0.55 8.24 7.73 2dleA8 VAL 14 HA 0.17 0.30 0.74 -0.75 4.13 4.59 2dleA8 VAL 14 HB 0.08 0.03 0.03 -0.04 2.12 2.22 2dleA8 VAL 14 HG13 0.10 0.01 -0.28 -0.04 0.97 0.76 2dleA8 VAL 14 HG23 0.06 -0.01 -0.18 -0.04 0.95 0.78 2dleA8 THR 15 H 0.09 0.70 0.38 -0.55 8.28 8.90 2dleA8 THR 15 HA 0.05 0.11 0.64 -0.75 4.39 4.43 2dleA8 THR 15 HB 0.01 -0.01 -0.14 -0.04 4.32 4.14 2dleA8 THR 15 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.14 2dleA8 ALA 16 H 0.02 0.19 0.09 -0.55 8.40 8.16 2dleA8 ALA 16 HA 0.01 0.20 1.01 -0.75 4.34 4.81 2dleA8 ALA 16 HB3 0.01 0.01 0.01 -0.04 1.41 1.39 2dleA8 VAL 17 H -0.03 0.27 0.10 -0.55 8.24 8.02 2dleA8 VAL 17 HA -0.02 0.08 0.37 -0.75 4.13 3.80 2dleA8 VAL 17 HB -0.04 -0.01 0.03 -0.04 2.12 2.06 2dleA8 VAL 17 HG13 -0.07 0.01 -0.06 -0.04 0.97 0.82 2dleA8 VAL 17 HG23 -0.06 0.01 -0.12 -0.04 0.95 0.73 2dleA8 ASN 18 H -0.02 0.22 -0.33 -0.55 8.53 7.86 2dleA8 ASN 18 HA -0.01 0.12 0.46 -0.75 4.76 4.57 2dleA8 ASN 18 HB2 -0.02 0.19 -0.02 -0.04 2.88 2.99 2dleA8 ASN 18 HB3 -0.03 -0.11 -0.12 -0.04 2.79 2.49 2dleA8 ASN 18 HD21 -0.01 -0.03 -0.15 -0.04 7.03 6.80 2dleA8 ASN 18 HD22 -0.01 0.08 -0.02 -0.04 7.74 7.74 2dleA8 ILE 19 H -0.01 0.24 0.05 -0.55 8.25 7.98 2dleA8 ILE 19 HA -0.02 0.08 1.08 -0.75 4.18 4.57 2dleA8 ILE 19 HB 0.01 0.01 0.18 -0.04 1.89 2.04 2dleA8 ILE 19 HG12 -0.01 0.02 -0.11 -0.04 1.49 1.36 2dleA8 ILE 19 HG13 -0.00 -0.12 -0.45 -0.04 1.21 0.60 2dleA8 ILE 19 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.80 2dleA8 ILE 19 HD13 0.02 0.01 -0.02 -0.04 0.88 0.84 2dleA8 SER 20 H -0.02 0.44 0.27 -0.55 8.46 8.61 2dleA8 SER 20 HA -0.01 0.15 0.73 -0.75 4.49 4.61 2dleA8 SER 20 HB2 -0.02 0.13 0.02 -0.04 3.95 4.04 2dleA8 SER 20 HB3 -0.01 -0.26 0.14 -0.04 3.93 3.75 2dleA8 ALA 21 H -0.01 0.08 0.16 -0.55 8.40 8.09 2dleA8 ALA 21 HA -0.01 0.21 0.56 -0.75 4.34 4.34 2dleA8 ALA 21 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 2dleA8 THR 22 H -0.01 0.03 0.02 -0.55 8.28 7.77 2dleA8 THR 22 HA -0.01 0.48 0.92 -0.75 4.39 5.03 2dleA8 THR 22 HB -0.01 -0.10 0.27 -0.04 4.32 4.44 2dleA8 THR 22 HG23 -0.00 0.09 -0.02 -0.04 1.22 1.24 2dleA8 SER 23 H -0.03 0.27 -0.58 -0.55 8.46 7.58 2dleA8 SER 23 HA -0.05 0.46 0.34 -0.75 4.49 4.49 2dleA8 SER 23 HB2 -0.03 -0.02 -0.11 -0.04 3.95 3.75 2dleA8 SER 23 HB3 -0.03 0.17 -0.15 -0.04 3.93 3.89 2dleA8 LEU 24 H -0.05 0.22 0.03 -0.55 8.37 8.02 2dleA8 LEU 24 HA -0.03 0.07 0.73 -0.75 4.35 4.36 2dleA8 LEU 24 HB2 -0.04 0.06 0.12 -0.04 1.64 1.74 2dleA8 LEU 24 HB3 -0.06 0.06 -0.33 -0.04 1.64 1.27 2dleA8 LEU 24 HG -0.08 -0.13 0.08 -0.04 1.64 1.46 2dleA8 LEU 24 HD13 -0.03 0.04 -0.43 -0.04 0.93 0.47 2dleA8 LEU 24 HD23 -0.14 0.01 -0.14 -0.04 0.89 0.58 2dleA8 THR 25 H -0.03 0.68 0.28 -0.55 8.28 8.66 2dleA8 THR 25 HA -0.03 0.13 0.82 -0.75 4.39 4.55 2dleA8 THR 25 HB -0.04 -0.07 0.11 -0.04 4.32 4.27 2dleA8 THR 25 HG23 -0.08 0.03 -0.16 -0.04 1.22 0.97 2dleA8 LEU 26 H -0.00 0.62 0.33 -0.55 8.37 8.78 2dleA8 LEU 26 HA 0.04 0.15 0.97 -0.75 4.35 4.75 2dleA8 LEU 26 HB2 0.10 0.02 -0.03 -0.04 1.64 1.69 2dleA8 LEU 26 HB3 0.36 -0.04 0.01 -0.04 1.64 1.93 2dleA8 LEU 26 HG 0.29 0.06 -0.06 -0.04 1.64 1.89 2dleA8 LEU 26 HD13 0.05 -0.00 -0.18 -0.04 0.93 0.75 2dleA8 LEU 26 HD23 0.16 -0.01 -0.22 -0.04 0.89 0.78 2dleA8 ILE 27 H 0.07 0.50 0.35 -0.55 8.25 8.62 2dleA8 ILE 27 HA -0.72 0.34 0.97 -0.75 4.18 4.01 2dleA8 ILE 27 HB -0.30 0.01 0.09 -0.04 1.89 1.65 2dleA8 ILE 27 HG12 -0.06 -0.07 -0.02 -0.04 1.49 1.30 2dleA8 ILE 27 HG13 -0.04 -0.06 0.00 -0.04 1.21 1.07 2dleA8 ILE 27 HG23 -0.19 -0.07 -0.34 -0.04 0.93 0.29 2dleA8 ILE 27 HD13 -0.09 -0.01 -0.11 -0.04 0.88 0.63 2dleA8 TRP 28 H -0.79 0.38 0.27 -0.55 7.97 7.28 2dleA8 TRP 28 HA -0.13 0.26 0.46 -0.75 4.62 4.46 2dleA8 TRP 28 HB2 -0.15 0.01 -0.13 -0.04 3.23 2.92 2dleA8 TRP 28 HB3 -0.12 0.03 -0.20 -0.04 3.23 2.91 2dleA8 TRP 28 HD1 -0.24 -0.06 -0.37 -0.04 7.22 6.51 2dleA8 TRP 28 HE1 -1.72 -0.02 -0.21 -0.04 10.20 8.21 2dleA8 TRP 28 HE3 -0.12 0.01 -0.53 -0.04 7.59 6.92 2dleA8 TRP 28 HZ2 -0.50 0.16 -0.21 -0.04 7.44 6.85 2dleA8 TRP 28 HZ3 -0.10 -0.07 -0.36 -0.04 7.13 6.56 2dleA8 TRP 28 HH2 -0.10 -0.01 -0.47 -0.04 7.19 6.58 2dleA8 LYS 29 H -0.10 0.68 0.25 -0.55 8.42 8.69 2dleA8 LYS 29 HA -0.20 0.10 0.98 -0.75 4.32 4.43 2dleA8 LYS 29 HB2 -0.22 0.01 0.06 -0.04 1.87 1.67 2dleA8 LYS 29 HB3 -0.78 0.00 0.06 -0.04 1.79 1.03 2dleA8 LYS 29 HG2 -0.28 0.05 -0.10 -0.04 1.46 1.09 2dleA8 LYS 29 HG3 -0.14 -0.00 0.05 -0.04 1.46 1.32 2dleA8 LYS 29 HD2 -0.04 -0.02 -0.07 -0.04 1.69 1.52 2dleA8 LYS 29 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.64 2dleA8 LYS 29 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.90 2dleA8 LYS 29 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2dleA8 VAL 30 H -0.09 0.17 0.18 -0.55 8.24 7.95 2dleA8 VAL 30 HA 0.07 0.19 0.79 -0.75 4.13 4.43 2dleA8 VAL 30 HB 0.11 -0.08 -0.02 -0.04 2.12 2.09 2dleA8 VAL 30 HG13 0.31 0.01 -0.11 -0.04 0.97 1.15 2dleA8 VAL 30 HG23 0.31 0.03 -0.10 -0.04 0.95 1.16 2dleA8 SER 31 H 0.33 0.27 0.15 -0.55 8.46 8.67 2dleA8 SER 31 HA 0.47 0.06 0.35 -0.75 4.49 4.61 2dleA8 SER 31 HB2 0.28 0.11 0.21 -0.04 3.95 4.51 2dleA8 SER 31 HB3 0.20 -0.11 0.18 -0.04 3.93 4.16 2dleA8 ASP 32 H 0.18 0.23 0.36 -0.55 8.40 8.63 2dleA8 ASP 32 HA 0.05 0.05 0.32 -0.75 4.63 4.30 2dleA8 ASP 32 HB2 0.05 0.02 0.05 -0.04 2.71 2.79 2dleA8 ASP 32 HB3 0.04 0.01 0.11 -0.04 2.70 2.82 2dleA8 ASN 33 H 0.03 0.19 -0.59 -0.55 8.53 7.61 2dleA8 ASN 33 HA -0.10 -0.00 0.22 -0.75 4.76 4.12 2dleA8 ASN 33 HB2 -0.32 -0.03 -0.06 -0.04 2.88 2.44 2dleA8 ASN 33 HB3 -0.02 -0.05 -0.08 -0.04 2.79 2.60 2dleA8 ASN 33 HD21 -0.04 0.01 0.00 -0.04 7.03 6.97 2dleA8 ASN 33 HD22 -0.02 0.03 0.04 -0.04 7.74 7.74 2dleA8 GLU 34 H -0.07 0.16 0.36 -0.55 8.60 8.51 2dleA8 GLU 34 HA -0.05 0.17 0.72 -0.75 4.29 4.38 2dleA8 GLU 34 HB2 -0.01 0.13 0.13 -0.04 2.09 2.29 2dleA8 GLU 34 HB3 -0.02 -0.08 0.19 -0.04 1.99 2.04 2dleA8 GLU 34 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.30 2dleA8 GLU 34 HG3 -0.02 -0.03 -0.19 -0.04 2.34 2.06 2dleA8 SER 35 H -0.08 0.10 0.06 -0.55 8.46 8.00 2dleA8 SER 35 HA -0.04 0.22 0.64 -0.75 4.49 4.56 2dleA8 SER 35 HB2 0.05 0.00 0.16 -0.04 3.95 4.12 2dleA8 SER 35 HB3 0.05 -0.00 0.21 -0.04 3.93 4.15 2dleA8 SER 36 H -0.20 0.42 -0.97 -0.55 8.46 7.18 2dleA8 SER 36 HA -0.67 0.02 0.38 -0.75 4.49 3.47 2dleA8 SER 36 HB2 -0.17 0.02 0.07 -0.04 3.95 3.83 2dleA8 SER 36 HB3 -0.35 -0.01 -0.13 -0.04 3.93 3.40 2dleA8 SER 37 H 0.04 0.53 -0.66 -0.55 8.46 7.83 2dleA8 SER 37 HA 0.02 0.14 0.47 -0.75 4.49 4.36 2dleA8 SER 37 HB2 0.05 0.00 0.09 -0.04 3.95 4.06 2dleA8 SER 37 HB3 0.03 0.03 -0.03 -0.04 3.93 3.91 2dleA8 ASN 38 H 0.16 0.11 -0.03 -0.55 8.53 8.22 2dleA8 ASN 38 HA 0.04 0.28 0.82 -0.75 4.76 5.16 2dleA8 ASN 38 HB2 0.04 -0.03 0.04 -0.04 2.88 2.89 2dleA8 ASN 38 HB3 0.00 -0.00 0.15 -0.04 2.79 2.91 2dleA8 ASN 38 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 2dleA8 ASN 38 HD22 0.01 0.00 -0.04 -0.04 7.74 7.67 2dleA8 TYR 39 H 0.22 0.17 -0.44 -0.55 8.29 7.69 2dleA8 TYR 39 HA -0.13 0.03 0.48 -0.75 4.56 4.19 2dleA8 TYR 39 HB2 -0.03 0.05 0.01 -0.04 3.06 3.05 2dleA8 TYR 39 HB3 -0.22 0.07 -0.16 -0.04 2.98 2.63 2dleA8 TYR 39 HD2 0.02 -0.04 -0.11 -0.04 7.15 6.98 2dleA8 TYR 39 HE2 0.04 0.03 -0.09 -0.04 6.85 6.78 2dleA8 THR 40 H -0.32 0.14 0.23 -0.55 8.28 7.77 2dleA8 THR 40 HA -0.20 0.26 1.00 -0.75 4.39 4.69 2dleA8 THR 40 HB -0.13 -0.06 0.07 -0.04 4.32 4.16 2dleA8 THR 40 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.16 2dleA8 TYR 41 H 0.03 0.55 0.28 -0.55 8.29 8.60 2dleA8 TYR 41 HA -0.03 0.17 0.64 -0.75 4.56 4.59 2dleA8 TYR 41 HB2 0.29 0.03 -0.03 -0.04 3.06 3.32 2dleA8 TYR 41 HB3 -0.01 -0.07 -0.20 -0.04 2.98 2.66 2dleA8 TYR 41 HD2 0.15 -0.03 -0.39 -0.04 7.15 6.84 2dleA8 TYR 41 HE2 0.26 -0.03 -0.45 -0.04 6.85 6.59 2dleA8 LYS 42 H -0.01 0.43 0.14 -0.55 8.42 8.43 2dleA8 LYS 42 HA 0.02 0.37 0.97 -0.75 4.32 4.93 2dleA8 LYS 42 HB2 -0.04 -0.01 0.26 -0.04 1.87 2.05 2dleA8 LYS 42 HB3 -0.01 -0.00 0.09 -0.04 1.79 1.83 2dleA8 LYS 42 HG2 -0.00 0.04 0.02 -0.04 1.46 1.48 2dleA8 LYS 42 HG3 -0.02 -0.09 -0.11 -0.04 1.46 1.21 2dleA8 LYS 42 HD2 -0.04 0.05 -0.04 -0.04 1.69 1.63 2dleA8 LYS 42 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.60 2dleA8 LYS 42 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.88 2dleA8 LYS 42 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 2dleA8 ILE 43 H 0.01 0.27 0.03 -0.55 8.25 8.00 2dleA8 ILE 43 HA -0.14 0.32 0.62 -0.75 4.18 4.23 2dleA8 ILE 43 HB 0.01 -0.07 0.09 -0.04 1.89 1.88 2dleA8 ILE 43 HG12 0.11 0.02 -0.22 -0.04 1.49 1.35 2dleA8 ILE 43 HG13 -0.26 -0.01 -0.33 -0.04 1.21 0.57 2dleA8 ILE 43 HG23 -0.05 0.01 -0.29 -0.04 0.93 0.56 2dleA8 ILE 43 HD13 0.22 0.04 -0.23 -0.04 0.88 0.87 2dleA8 HIS 44 H -0.03 0.56 0.33 -0.55 8.41 8.73 2dleA8 HIS 44 HA -0.04 0.10 0.92 -0.75 4.63 4.85 2dleA8 HIS 44 HB2 -0.05 -0.02 0.09 -0.04 3.26 3.23 2dleA8 HIS 44 HB3 -0.11 -0.01 0.24 -0.04 3.20 3.28 2dleA8 HIS 44 HD2 -0.01 0.04 -0.30 -0.04 6.97 6.66 2dleA8 HIS 44 HE1 0.02 -0.05 -0.11 -0.04 7.75 7.56 2dleA8 VAL 45 H -0.24 0.38 0.23 -0.55 8.24 8.06 2dleA8 VAL 45 HA -0.03 0.11 0.65 -0.75 4.13 4.11 2dleA8 VAL 45 HB -0.12 -0.06 0.07 -0.04 2.12 1.96 2dleA8 VAL 45 HG13 -0.10 -0.00 -0.25 -0.04 0.97 0.58 2dleA8 VAL 45 HG23 -0.12 -0.01 -0.19 -0.04 0.95 0.60 2dleA8 ALA 46 H 0.14 0.30 0.22 -0.55 8.40 8.52 2dleA8 ALA 46 HA 0.09 0.11 1.11 -0.75 4.34 4.89 2dleA8 ALA 46 HB3 0.26 0.00 0.08 -0.04 1.41 1.71 2dleA8 GLY 47 H 0.09 0.52 0.25 -0.55 8.43 8.74 2dleA8 GLY 47 HA2 -0.27 0.34 0.93 -0.51 4.01 4.50 2dleA8 GLY 47 HA3 -0.11 -0.11 0.45 -0.51 4.01 3.73 2dleA8 GLU 48 H -0.07 -0.02 0.23 -0.55 8.60 8.20 2dleA8 GLU 48 HA 0.01 0.26 0.97 -0.75 4.29 4.78 2dleA8 GLU 48 HB2 -0.01 0.02 0.06 -0.04 2.09 2.11 2dleA8 GLU 48 HB3 -0.02 0.05 0.01 -0.04 1.99 1.98 2dleA8 GLU 48 HG2 -0.08 0.03 0.09 -0.04 2.34 2.34 2dleA8 GLU 48 HG3 -0.03 -0.11 0.10 -0.04 2.34 2.27 2dleA8 THR 49 H -0.01 -0.03 0.18 -0.55 8.28 7.87 2dleA8 THR 49 HA 0.01 0.25 0.84 -0.75 4.39 4.73 2dleA8 THR 49 HB 0.01 0.02 0.22 -0.04 4.32 4.53 2dleA8 THR 49 HG23 0.00 0.02 -0.12 -0.04 1.22 1.08 2dleA8 ASP 50 H 0.03 0.16 -0.02 -0.55 8.40 8.02 2dleA8 ASP 50 HA 0.03 0.12 0.43 -0.75 4.63 4.44 2dleA8 ASP 50 HB2 0.03 0.12 -0.33 -0.04 2.71 2.48 2dleA8 ASP 50 HB3 0.05 -0.03 -0.10 -0.04 2.70 2.57 2dleA8 SER 51 H 0.01 0.28 0.20 -0.55 8.46 8.41 2dleA8 SER 51 HA -0.02 0.19 0.81 -0.75 4.49 4.72 2dleA8 SER 51 HB2 -0.08 0.11 0.06 -0.04 3.95 4.00 2dleA8 SER 51 HB3 0.07 -0.00 -0.05 -0.04 3.93 3.90 2dleA8 SER 52 H -0.26 0.84 0.40 -0.55 8.46 8.89 2dleA8 SER 52 HA -0.09 0.13 0.72 -0.75 4.49 4.50 2dleA8 SER 52 HB2 -0.07 -0.02 -0.06 -0.04 3.95 3.75 2dleA8 SER 52 HB3 -0.07 0.03 0.07 -0.04 3.93 3.92 2dleA8 ASN 53 H -0.06 0.22 0.21 -0.55 8.53 8.35 2dleA8 ASN 53 HA -0.08 0.15 1.01 -0.75 4.76 5.08 2dleA8 ASN 53 HB2 0.00 -0.01 0.01 -0.04 2.88 2.84 2dleA8 ASN 53 HB3 0.03 0.05 -0.02 -0.04 2.79 2.80 2dleA8 ASN 53 HD21 0.17 0.03 -0.07 -0.04 7.03 7.12 2dleA8 ASN 53 HD22 0.28 -0.00 -0.12 -0.04 7.74 7.86 2dleA8 LEU 54 H -0.02 0.38 0.08 -0.55 8.37 8.27 2dleA8 LEU 54 HA -0.00 0.18 0.96 -0.75 4.35 4.74 2dleA8 LEU 54 HB2 -0.01 0.20 0.12 -0.04 1.64 1.91 2dleA8 LEU 54 HB3 0.03 -0.12 0.04 -0.04 1.64 1.55 2dleA8 LEU 54 HG 0.02 -0.06 0.08 -0.04 1.64 1.64 2dleA8 LEU 54 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 2dleA8 LEU 54 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 2dleA8 ASN 55 H 0.03 0.20 0.15 -0.55 8.53 8.36 2dleA8 ASN 55 HA 0.05 0.22 0.94 -0.75 4.76 5.21 2dleA8 ASN 55 HB2 0.02 0.01 0.01 -0.04 2.88 2.88 2dleA8 ASN 55 HB3 0.02 0.05 -0.06 -0.04 2.79 2.76 2dleA8 ASN 55 HD21 0.02 0.00 0.10 -0.04 7.03 7.11 2dleA8 ASN 55 HD22 0.01 0.00 0.08 -0.04 7.74 7.80 2dleA8 VAL 56 H 0.12 0.54 0.31 -0.55 8.24 8.66 2dleA8 VAL 56 HA 0.09 0.16 0.88 -0.75 4.13 4.50 2dleA8 VAL 56 HB 0.14 -0.09 0.21 -0.04 2.12 2.34 2dleA8 VAL 56 HG13 0.08 -0.00 -0.23 -0.04 0.97 0.78 2dleA8 VAL 56 HG23 0.32 0.09 0.04 -0.04 0.95 1.36 2dleA8 SER 57 H 0.11 0.16 0.18 -0.55 8.46 8.37 2dleA8 SER 57 HA 0.08 0.22 0.97 -0.75 4.49 5.01 2dleA8 SER 57 HB2 0.06 0.15 0.19 -0.04 3.95 4.30 2dleA8 SER 57 HB3 0.05 -0.05 0.03 -0.04 3.93 3.91 2dleA8 GLU 58 H 0.29 0.07 -0.16 -0.55 8.60 8.25 2dleA8 GLU 58 HA 0.19 0.28 0.93 -0.75 4.29 4.94 2dleA8 GLU 58 HB2 -0.08 -0.02 0.09 -0.04 2.09 2.05 2dleA8 GLU 58 HB3 0.03 0.04 -0.01 -0.04 1.99 2.00 2dleA8 GLU 58 HG2 0.09 -0.15 0.15 -0.04 2.34 2.39 2dleA8 GLU 58 HG3 -0.05 0.21 0.04 -0.04 2.34 2.50 2dleA8 PRO 59 HA -1.25 0.07 0.29 -0.51 4.44 3.04 2dleA8 PRO 59 HB2 -0.90 0.09 0.20 -0.04 2.28 1.62 2dleA8 PRO 59 HB3 -0.48 -0.02 0.11 -0.04 2.02 1.60 2dleA8 PRO 59 HG2 -0.37 0.02 0.02 -0.04 2.03 1.66 2dleA8 PRO 59 HG3 -0.21 0.04 0.09 -0.04 2.03 1.91 2dleA8 PRO 59 HD2 -0.13 0.08 0.22 -0.04 3.68 3.81 2dleA8 PRO 59 HD3 0.02 0.19 0.17 -0.04 3.65 3.98 2dleA8 ARG 60 H -0.46 -0.01 -0.88 -0.55 8.46 6.56 2dleA8 ARG 60 HA -0.93 0.43 1.02 -0.75 4.34 4.11 2dleA8 ARG 60 HB2 -0.26 -0.01 0.07 -0.04 1.90 1.66 2dleA8 ARG 60 HB3 -0.40 -0.02 -0.08 -0.04 1.80 1.26 2dleA8 ARG 60 HG2 -0.21 -0.08 -0.04 -0.04 1.67 1.30 2dleA8 ARG 60 HG3 -0.14 -0.01 -0.24 -0.04 1.67 1.24 2dleA8 ARG 60 HD2 -0.17 0.02 -0.06 -0.04 3.22 2.97 2dleA8 ARG 60 HD3 -0.12 -0.00 -0.05 -0.04 3.22 3.02 2dleA8 ALA 61 H -0.13 0.47 0.24 -0.55 8.40 8.43 2dleA8 ALA 61 HA 0.02 0.03 0.53 -0.75 4.34 4.16 2dleA8 ALA 61 HB3 0.24 0.02 -0.14 -0.04 1.41 1.49 2dleA8 VAL 62 H -0.00 0.18 0.15 -0.55 8.24 8.02 2dleA8 VAL 62 HA -0.02 0.40 1.10 -0.75 4.13 4.85 2dleA8 VAL 62 HB -0.02 0.01 0.04 -0.04 2.12 2.11 2dleA8 VAL 62 HG13 -0.03 0.00 -0.32 -0.04 0.97 0.58 2dleA8 VAL 62 HG23 -0.04 -0.03 -0.16 -0.04 0.95 0.68 2dleA8 ILE 63 H -0.05 0.52 0.22 -0.55 8.25 8.39 2dleA8 ILE 63 HA -0.05 0.21 0.88 -0.75 4.18 4.47 2dleA8 ILE 63 HB -0.15 -0.06 0.11 -0.04 1.89 1.76 2dleA8 ILE 63 HG12 -0.05 0.02 -0.13 -0.04 1.49 1.28 2dleA8 ILE 63 HG13 -0.12 -0.02 -0.12 -0.04 1.21 0.91 2dleA8 ILE 63 HG23 -0.15 0.05 -0.14 -0.04 0.93 0.65 2dleA8 ILE 63 HD13 -0.05 0.01 -0.23 -0.04 0.88 0.58 2dleA8 PRO 64 HA -0.04 0.10 0.46 -0.51 4.44 4.46 2dleA8 PRO 64 HB2 -0.02 0.01 0.08 -0.04 2.28 2.31 2dleA8 PRO 64 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 2dleA8 PRO 64 HG2 -0.03 0.05 -0.04 -0.04 2.03 1.98 2dleA8 PRO 64 HG3 -0.02 0.03 0.04 -0.04 2.03 2.04 2dleA8 PRO 64 HD2 -0.04 0.10 0.23 -0.04 3.68 3.93 2dleA8 PRO 64 HD3 -0.03 0.23 -0.01 -0.04 3.65 3.80 2dleA8 GLY 65 H -0.02 0.11 0.19 -0.55 8.43 8.16 2dleA8 GLY 65 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.86 2dleA8 GLY 65 HA3 -0.01 -0.01 0.33 -0.51 4.01 3.80 2dleA8 LEU 66 H -0.03 -0.01 -0.27 -0.55 8.37 7.51 2dleA8 LEU 66 HA -0.04 0.16 0.69 -0.75 4.35 4.40 2dleA8 LEU 66 HB2 -0.05 -0.24 -0.38 -0.04 1.64 0.93 2dleA8 LEU 66 HB3 -0.04 0.09 -0.25 -0.04 1.64 1.40 2dleA8 LEU 66 HG -0.15 0.28 -0.35 -0.04 1.64 1.39 2dleA8 LEU 66 HD13 -0.15 -0.09 -0.22 -0.04 0.93 0.44 2dleA8 LEU 66 HD23 -0.51 -0.04 -0.10 -0.04 0.89 0.20 2dleA8 ARG 67 H 0.17 0.13 0.06 -0.55 8.46 8.27 2dleA8 ARG 67 HA 0.05 0.06 0.74 -0.75 4.34 4.44 2dleA8 ARG 67 HB2 0.12 -0.03 0.05 -0.04 1.90 1.99 2dleA8 ARG 67 HB3 0.11 -0.00 0.07 -0.04 1.80 1.93 2dleA8 ARG 67 HG2 0.04 -0.03 -0.01 -0.04 1.67 1.63 2dleA8 ARG 67 HG3 0.03 -0.06 -0.03 -0.04 1.67 1.57 2dleA8 ARG 67 HD2 0.01 -0.02 -0.19 -0.04 3.22 2.98 2dleA8 ARG 67 HD3 0.03 0.17 -0.22 -0.04 3.22 3.15 2dleA8 SER 68 H 0.03 0.08 0.14 -0.55 8.46 8.16 2dleA8 SER 68 HA 0.00 0.07 0.37 -0.75 4.49 4.17 2dleA8 SER 68 HB2 0.00 -0.08 0.15 -0.04 3.95 3.98 2dleA8 SER 68 HB3 -0.01 -0.00 0.12 -0.04 3.93 3.99 2dleA8 SER 69 H -0.08 0.27 -0.11 -0.55 8.46 7.98 2dleA8 SER 69 HA -0.13 0.07 0.26 -0.75 4.49 3.94 2dleA8 SER 69 HB2 0.01 -0.03 0.12 -0.04 3.95 4.01 2dleA8 SER 69 HB3 -0.01 -0.12 -0.12 -0.04 3.93 3.64 2dleA8 THR 70 H -0.12 0.13 -0.06 -0.55 8.28 7.68 2dleA8 THR 70 HA 0.01 0.03 0.63 -0.75 4.39 4.30 2dleA8 THR 70 HB -0.06 0.20 -0.08 -0.04 4.32 4.34 2dleA8 THR 70 HG23 -0.30 0.01 -0.04 -0.04 1.22 0.86 2dleA8 PHE 71 H 0.12 0.09 0.13 -0.55 8.34 8.12 2dleA8 PHE 71 HA 0.10 0.14 0.65 -0.75 4.62 4.75 2dleA8 PHE 71 HB2 0.04 -0.04 0.12 -0.04 3.15 3.22 2dleA8 PHE 71 HB3 -0.03 0.04 -0.00 -0.04 3.06 3.03 2dleA8 PHE 71 HD2 0.12 -0.00 -0.05 -0.04 7.28 7.30 2dleA8 PHE 71 HE2 0.05 -0.02 -0.04 -0.04 7.38 7.32 2dleA8 PHE 71 HZ 0.05 -0.04 0.00 -0.04 7.32 7.28 2dleA8 TYR 72 H -0.59 0.31 0.37 -0.55 8.29 7.83 2dleA8 TYR 72 HA -0.01 0.37 0.94 -0.75 4.56 5.10 2dleA8 TYR 72 HB2 -0.13 0.02 0.01 -0.04 3.06 2.92 2dleA8 TYR 72 HB3 -0.08 -0.08 -0.06 -0.04 2.98 2.72 2dleA8 TYR 72 HD2 -0.04 0.01 -0.24 -0.04 7.15 6.84 2dleA8 TYR 72 HE2 -0.02 0.04 -0.10 -0.04 6.85 6.72 2dleA8 ASN 73 H 0.19 0.58 0.33 -0.55 8.53 9.09 2dleA8 ASN 73 HA 0.06 0.14 1.05 -0.75 4.76 5.26 2dleA8 ASN 73 HB2 0.19 0.07 0.19 -0.04 2.88 3.28 2dleA8 ASN 73 HB3 0.24 0.01 0.05 -0.04 2.79 3.05 2dleA8 ASN 73 HD21 0.23 0.01 0.06 -0.04 7.03 7.30 2dleA8 ASN 73 HD22 0.26 -0.05 -0.01 -0.04 7.74 7.90 2dleA8 ILE 74 H -0.01 0.28 0.16 -0.55 8.25 8.13 2dleA8 ILE 74 HA -0.06 0.35 0.78 -0.75 4.18 4.50 2dleA8 ILE 74 HB -0.06 0.06 0.03 -0.04 1.89 1.88 2dleA8 ILE 74 HG12 -0.07 -0.00 -0.18 -0.04 1.49 1.19 2dleA8 ILE 74 HG13 -0.04 -0.09 -0.22 -0.04 1.21 0.83 2dleA8 ILE 74 HG23 -0.12 -0.04 -0.23 -0.04 0.93 0.50 2dleA8 ILE 74 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.66 2dleA8 THR 75 H -0.19 0.15 0.12 -0.55 8.28 7.81 2dleA8 THR 75 HA -0.64 0.34 0.76 -0.75 4.39 4.09 2dleA8 THR 75 HB -0.33 -0.06 0.15 -0.04 4.32 4.05 2dleA8 THR 75 HG23 -0.49 -0.01 -0.23 -0.04 1.22 0.45 2dleA8 VAL 76 H -0.40 0.62 0.15 -0.55 8.24 8.06 2dleA8 VAL 76 HA -0.41 0.17 0.64 -0.75 4.13 3.78 2dleA8 VAL 76 HB -0.87 -0.02 0.09 -0.04 2.12 1.28 2dleA8 VAL 76 HG13 -1.60 -0.00 -0.29 -0.04 0.97 -0.96 2dleA8 VAL 76 HG23 -1.28 0.01 -0.26 -0.04 0.95 -0.62 2dleA8 CYS 77 H -0.17 0.30 0.11 -0.55 8.50 8.20 2dleA8 CYS 77 HA -0.09 0.24 0.84 -0.75 4.58 4.82 2dleA8 CYS 77 HB2 -0.09 -0.02 -0.11 -0.04 2.97 2.72 2dleA8 CYS 77 HB3 -0.07 -0.04 0.12 -0.04 2.97 2.94 2dleA8 PRO 78 HA -0.11 0.43 0.54 -0.51 4.44 4.79 2dleA8 PRO 78 HB2 -0.10 -0.05 -0.10 -0.04 2.28 1.99 2dleA8 PRO 78 HB3 0.19 0.04 -0.02 -0.04 2.02 2.19 2dleA8 PRO 78 HG2 -0.00 -0.10 0.03 -0.04 2.03 1.91 2dleA8 PRO 78 HG3 0.10 -0.01 -0.13 -0.04 2.03 1.95 2dleA8 PRO 78 HD2 -0.02 0.15 -0.11 -0.04 3.68 3.67 2dleA8 PRO 78 HD3 -0.01 0.20 -0.01 -0.04 3.65 3.80 2dleA8 VAL 79 H -0.28 0.35 0.20 -0.55 8.24 7.96 2dleA8 VAL 79 HA -0.16 0.48 0.95 -0.75 4.13 4.64 2dleA8 VAL 79 HB -0.12 -0.06 0.13 -0.04 2.12 2.03 2dleA8 VAL 79 HG13 -0.08 -0.05 -0.15 -0.04 0.97 0.64 2dleA8 VAL 79 HG23 -0.08 0.07 -0.34 -0.04 0.95 0.56 2dleA8 LEU 80 H -0.25 0.32 0.06 -0.55 8.37 7.95 2dleA8 LEU 80 HA -0.27 0.35 0.72 -0.75 4.35 4.39 2dleA8 LEU 80 HB2 -0.75 -0.02 0.01 -0.04 1.64 0.84 2dleA8 LEU 80 HB3 -0.21 -0.03 0.16 -0.04 1.64 1.52 2dleA8 LEU 80 HG -0.04 -0.00 0.14 -0.04 1.64 1.70 2dleA8 LEU 80 HD13 0.10 0.04 -0.13 -0.04 0.93 0.91 2dleA8 LEU 80 HD23 0.11 0.00 0.03 -0.04 0.89 0.99 2dleA8 GLY 81 H -0.11 0.37 -0.53 -0.55 8.43 7.61 2dleA8 GLY 81 HA2 -0.05 0.07 0.36 -0.51 4.01 3.88 2dleA8 GLY 81 HA3 -0.04 0.15 0.72 -0.51 4.01 4.32 2dleA8 ASP 82 H -0.05 0.36 -0.12 -0.55 8.40 8.05 2dleA8 ASP 82 HA -0.03 0.23 0.80 -0.75 4.63 4.87 2dleA8 ASP 82 HB2 -0.02 0.01 0.06 -0.04 2.71 2.71 2dleA8 ASP 82 HB3 -0.02 0.01 0.18 -0.04 2.70 2.82 2dleA8 ILE 83 H -0.08 0.05 -0.32 -0.55 8.25 7.36 2dleA8 ILE 83 HA -0.04 0.23 0.92 -0.75 4.18 4.54 2dleA8 ILE 83 HB -0.11 -0.18 0.02 -0.04 1.89 1.58 2dleA8 ILE 83 HG12 -0.03 0.12 -0.13 -0.04 1.49 1.41 2dleA8 ILE 83 HG13 -0.05 -0.15 -0.36 -0.04 1.21 0.61 2dleA8 ILE 83 HG23 -0.04 0.03 -0.10 -0.04 0.93 0.77 2dleA8 ILE 83 HD13 -0.03 0.02 -0.01 -0.04 0.88 0.83 2dleA8 GLU 84 H -0.03 0.21 0.09 -0.55 8.60 8.31 2dleA8 GLU 84 HA -0.06 0.29 1.03 -0.75 4.29 4.80 2dleA8 GLU 84 HB2 -0.02 -0.04 0.14 -0.04 2.09 2.12 2dleA8 GLU 84 HB3 -0.02 0.11 0.02 -0.04 1.99 2.06 2dleA8 GLU 84 HG2 -0.04 0.06 -0.08 -0.04 2.34 2.24 2dleA8 GLU 84 HG3 -0.04 -0.11 -0.39 -0.04 2.34 1.77 2dleA8 GLY 85 H -0.05 0.44 0.12 -0.55 8.43 8.40 2dleA8 GLY 85 HA2 0.01 0.09 0.64 -0.51 4.01 4.23 2dleA8 GLY 85 HA3 0.01 0.02 0.36 -0.51 4.01 3.89 2dleA8 THR 86 H 0.04 0.33 0.31 -0.55 8.28 8.41 2dleA8 THR 86 HA 0.03 0.16 0.63 -0.75 4.39 4.45 2dleA8 THR 86 HB 0.06 -0.15 0.23 -0.04 4.32 4.42 2dleA8 THR 86 HG23 0.06 0.04 -0.02 -0.04 1.22 1.26 2dleA8 PRO 87 HA -0.07 0.21 0.41 -0.51 4.44 4.48 2dleA8 PRO 87 HB2 0.02 -0.01 -0.16 -0.04 2.28 2.09 2dleA8 PRO 87 HB3 -0.03 0.02 -0.05 -0.04 2.02 1.92 2dleA8 PRO 87 HG2 0.18 -0.01 0.11 -0.04 2.03 2.27 2dleA8 PRO 87 HG3 0.09 0.03 0.06 -0.04 2.03 2.17 2dleA8 PRO 87 HD2 0.05 0.03 0.26 -0.04 3.68 3.98 2dleA8 PRO 87 HD3 0.02 0.29 0.27 -0.04 3.65 4.20 2dleA8 GLY 88 H -0.17 0.70 0.31 -0.55 8.43 8.73 2dleA8 GLY 88 HA2 0.07 0.13 0.82 -0.51 4.01 4.53 2dleA8 GLY 88 HA3 -0.08 -0.01 0.33 -0.51 4.01 3.75 2dleA8 PHE 89 H 0.25 0.17 0.21 -0.55 8.34 8.42 2dleA8 PHE 89 HA -0.02 0.38 0.90 -0.75 4.62 5.11 2dleA8 PHE 89 HB2 0.01 -0.02 0.13 -0.04 3.15 3.22 2dleA8 PHE 89 HB3 0.02 -0.03 -0.00 -0.04 3.06 3.00 2dleA8 PHE 89 HD2 0.00 0.02 -0.10 -0.04 7.28 7.16 2dleA8 PHE 89 HE2 -0.01 -0.00 -0.10 -0.04 7.38 7.23 2dleA8 PHE 89 HZ -0.05 -0.01 -0.08 -0.04 7.32 7.14 2dleA8 LEU 90 H 0.09 0.34 0.15 -0.55 8.37 8.40 2dleA8 LEU 90 HA 0.09 0.04 0.58 -0.75 4.35 4.31 2dleA8 LEU 90 HB2 0.06 0.15 -0.09 -0.04 1.64 1.72 2dleA8 LEU 90 HB3 0.02 -0.06 -0.19 -0.04 1.64 1.37 2dleA8 LEU 90 HG 0.03 0.01 -0.58 -0.04 1.64 1.06 2dleA8 LEU 90 HD13 0.05 0.06 0.01 -0.04 0.93 1.01 2dleA8 LEU 90 HD23 0.05 -0.02 -0.34 -0.04 0.89 0.53 2dleA8 GLN 91 H 0.08 0.13 0.14 -0.55 8.47 8.26 2dleA8 GLN 91 HA -0.08 0.17 0.71 -0.75 4.36 4.41 2dleA8 GLN 91 HB2 0.11 -0.03 0.18 -0.04 2.15 2.37 2dleA8 GLN 91 HB3 0.08 0.03 0.00 -0.04 2.02 2.09 2dleA8 GLN 91 HG2 0.37 0.05 0.06 -0.04 2.40 2.85 2dleA8 GLN 91 HG3 0.17 -0.05 0.03 -0.04 2.39 2.50 2dleA8 GLN 91 HE21 0.42 0.02 0.00 -0.04 6.97 7.37 2dleA8 GLN 91 HE22 0.15 -0.01 0.00 -0.04 7.69 7.79 2dleA8 VAL 92 H -0.27 0.40 0.36 -0.55 8.24 8.19 2dleA8 VAL 92 HA -0.01 0.16 0.92 -0.75 4.13 4.44 2dleA8 VAL 92 HB -0.01 -0.01 -0.04 -0.04 2.12 2.02 2dleA8 VAL 92 HG13 -0.01 0.01 -0.37 -0.04 0.97 0.55 2dleA8 VAL 92 HG23 -0.02 0.02 -0.08 -0.04 0.95 0.82 2dleA8 HIS 93 H 0.09 0.20 0.08 -0.55 8.41 8.23 2dleA8 HIS 93 HA 0.02 0.20 0.96 -0.75 4.63 5.05 2dleA8 HIS 93 HB2 0.11 -0.03 -0.13 -0.04 3.26 3.17 2dleA8 HIS 93 HB3 0.06 -0.00 0.09 -0.04 3.20 3.31 2dleA8 HIS 93 HD2 0.33 -0.02 -0.11 -0.04 6.97 7.13 2dleA8 HIS 93 HE1 0.06 -0.03 -0.06 -0.04 7.75 7.68 2dleA8 THR 94 H -0.11 0.28 0.09 -0.55 8.28 7.99 2dleA8 THR 94 HA -0.03 0.13 0.40 -0.75 4.39 4.14 2dleA8 THR 94 HB -0.03 0.07 0.05 -0.04 4.32 4.37 2dleA8 THR 94 HG23 0.04 0.03 -0.11 -0.04 1.22 1.14 2dleA8 PRO 95 HA 0.01 0.12 0.44 -0.51 4.44 4.49 2dleA8 PRO 95 HB2 0.01 0.04 -0.08 -0.04 2.28 2.21 2dleA8 PRO 95 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 2dleA8 PRO 95 HG2 -0.01 -0.13 -0.15 -0.04 2.03 1.71 2dleA8 PRO 95 HG3 0.00 0.17 0.03 -0.04 2.03 2.18 2dleA8 PRO 95 HD2 -0.02 0.22 0.03 -0.04 3.68 3.87 2dleA8 PRO 95 HD3 -0.00 0.19 0.13 -0.04 3.65 3.92 2dleA8 PRO 96 HA -0.00 0.00 0.44 -0.51 4.44 4.37 2dleA8 PRO 96 HB2 0.02 0.08 -0.04 -0.04 2.28 2.29 2dleA8 PRO 96 HB3 0.03 0.03 0.09 -0.04 2.02 2.12 2dleA8 PRO 96 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 2dleA8 PRO 96 HG3 0.04 0.04 0.08 -0.04 2.03 2.15 2dleA8 PRO 96 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 2dleA8 PRO 96 HD3 0.05 0.17 0.20 -0.04 3.65 4.03 2dleA8 VAL 97 H 0.00 0.12 0.17 -0.55 8.24 7.98 2dleA8 VAL 97 HA 0.00 0.08 0.41 -0.75 4.13 3.87 2dleA8 VAL 97 HB 0.00 -0.02 0.22 -0.04 2.12 2.28 2dleA8 VAL 97 HG13 0.00 0.02 0.12 -0.04 0.97 1.07 2dleA8 VAL 97 HG23 0.00 0.02 0.14 -0.04 0.95 1.07 2dleA8 PRO 98 HA 0.01 0.13 0.38 -0.51 4.44 4.45 2dleA8 PRO 98 HB2 0.00 0.02 0.10 -0.04 2.28 2.36 2dleA8 PRO 98 HB3 0.01 0.05 0.14 -0.04 2.02 2.17 2dleA8 PRO 98 HG2 0.00 -0.00 -0.01 -0.04 2.03 1.98 2dleA8 PRO 98 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2dleA8 PRO 98 HD2 0.00 -0.02 0.21 -0.04 3.68 3.83 2dleA8 PRO 98 HD3 0.00 0.25 0.19 -0.04 3.65 4.05 2dleA8 SER 99 H 0.00 -0.10 -0.81 -0.55 8.46 7.01 2dleA8 SER 99 HA 0.00 0.22 0.90 -0.75 4.49 4.86 2dleA8 SER 99 HB2 0.00 -0.04 -0.08 -0.04 3.95 3.79 2dleA8 SER 99 HB3 0.00 0.13 0.04 -0.04 3.93 4.06 2dleA8 GLY 100 H 0.00 0.06 0.10 -0.55 8.43 8.05 2dleA8 GLY 100 HA2 0.01 0.09 0.29 -0.51 4.01 3.88 2dleA8 GLY 100 HA3 0.01 0.22 0.97 -0.51 4.01 4.70 2dleA8 PRO 101 HA 0.01 0.11 0.37 -0.51 4.44 4.42 2dleA8 PRO 101 HB2 0.01 0.04 0.02 -0.04 2.28 2.30 2dleA8 PRO 101 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2dleA8 PRO 101 HG2 0.00 0.04 0.01 -0.04 2.03 2.04 2dleA8 PRO 101 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 2dleA8 PRO 101 HD2 0.01 0.16 0.25 -0.04 3.68 4.05 2dleA8 PRO 101 HD3 0.01 0.14 0.18 -0.04 3.65 3.93 2dleA8 SER 102 H 0.00 0.03 -0.60 -0.55 8.46 7.34 2dleA8 SER 102 HA 0.00 0.10 0.45 -0.75 4.49 4.28 2dleA8 SER 102 HB2 0.00 -0.03 -0.04 -0.04 3.95 3.84 2dleA8 SER 102 HB3 0.00 0.00 -0.07 -0.04 3.93 3.82 2dleA8 SER 103 H 0.00 0.10 -0.14 -0.55 8.46 7.88 2dleA8 SER 103 HA 0.00 0.23 0.79 -0.75 4.49 4.76 2dleA8 SER 103 HB2 0.00 0.05 -0.15 -0.04 3.95 3.81 2dleA8 SER 103 HB3 0.00 -0.05 -0.06 -0.04 3.93 3.78 2dleA8 GLY 104 H 0.00 0.19 0.03 -0.55 8.43 8.10 2dleA8 GLY 104 HA2 0.00 0.27 0.70 -0.51 4.01 4.47 2dleA8 GLY 104 HA3 0.00 0.09 0.16 -0.51 4.01 3.75