============================================================================= 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 -2.857 9.629 -5.331 -99.200 -91.000 TRP 28 1.040 2.814 3.081 -3.150 -99.200 -91.000 TRP6 28 1.020 3.569 0.882 -2.750 -99.200 -91.000 TYR 39 0.840 8.226 11.068 -0.025 -99.200 -91.000 TYR 41 0.840 6.840 4.509 -0.887 -99.200 -91.000 HIS 44 0.900 0.696 -5.721 9.060 -99.200 -91.000 PHE 71 1.000 -9.848 -10.649 2.069 -99.200 -91.000 TYR 72 0.840 -1.817 -13.345 1.903 -99.200 -91.000 PHE 89 1.000 -5.094 -0.901 6.066 -99.200 -91.000 HIS 93 0.900 -9.398 -14.933 -4.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dleA3 GLY 1 HA2 -0.00 -0.14 0.21 -0.51 4.01 3.56 2dleA3 GLY 1 HA3 -0.00 0.02 0.13 -0.51 4.01 3.64 2dleA3 SER 2 H -0.00 0.02 0.08 -0.55 8.46 8.01 2dleA3 SER 2 HA -0.00 0.18 0.64 -0.75 4.49 4.56 2dleA3 SER 2 HB2 -0.00 -0.07 0.16 -0.04 3.95 4.00 2dleA3 SER 2 HB3 -0.00 -0.00 -0.02 -0.04 3.93 3.87 2dleA3 SER 3 H -0.00 -0.01 0.07 -0.55 8.46 7.97 2dleA3 SER 3 HA -0.00 -0.01 0.37 -0.75 4.49 4.10 2dleA3 SER 3 HB2 -0.00 -0.01 0.14 -0.04 3.95 4.04 2dleA3 SER 3 HB3 -0.00 0.02 0.00 -0.04 3.93 3.91 2dleA3 GLY 4 H -0.00 0.10 0.13 -0.55 8.43 8.11 2dleA3 GLY 4 HA2 -0.00 -0.08 0.39 -0.51 4.01 3.81 2dleA3 GLY 4 HA3 -0.00 0.15 0.41 -0.51 4.01 4.05 2dleA3 SER 5 H -0.00 0.12 0.13 -0.55 8.46 8.16 2dleA3 SER 5 HA 0.00 0.25 0.93 -0.75 4.49 4.92 2dleA3 SER 5 HB2 0.01 -0.03 -0.02 -0.04 3.95 3.86 2dleA3 SER 5 HB3 0.01 0.03 0.06 -0.04 3.93 3.98 2dleA3 SER 6 H 0.01 0.23 0.14 -0.55 8.46 8.28 2dleA3 SER 6 HA 0.01 0.15 0.94 -0.75 4.49 4.83 2dleA3 SER 6 HB2 0.00 0.05 -0.09 -0.04 3.95 3.87 2dleA3 SER 6 HB3 0.01 0.02 0.06 -0.04 3.93 3.97 2dleA3 GLY 7 H 0.01 0.14 0.12 -0.55 8.43 8.16 2dleA3 GLY 7 HA2 0.03 0.02 0.36 -0.51 4.01 3.90 2dleA3 GLY 7 HA3 0.02 0.07 0.42 -0.51 4.01 4.01 2dleA3 ALA 8 H 0.03 0.16 -0.01 -0.55 8.40 8.04 2dleA3 ALA 8 HA 0.03 0.16 0.77 -0.75 4.34 4.54 2dleA3 ALA 8 HB3 0.02 0.01 -0.20 -0.04 1.41 1.20 2dleA3 ILE 9 H 0.05 0.17 0.03 -0.55 8.25 7.94 2dleA3 ILE 9 HA 0.15 0.05 0.44 -0.75 4.18 4.07 2dleA3 ILE 9 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 2dleA3 ILE 9 HG12 0.27 0.05 -0.09 -0.04 1.49 1.68 2dleA3 ILE 9 HG13 0.09 -0.03 -0.04 -0.04 1.21 1.18 2dleA3 ILE 9 HG23 0.18 0.00 -0.18 -0.04 0.93 0.89 2dleA3 ILE 9 HD13 -0.13 0.00 -0.08 -0.04 0.88 0.63 2dleA3 GLN 10 H 0.16 0.18 0.32 -0.55 8.47 8.59 2dleA3 GLN 10 HA 0.10 0.12 1.02 -0.75 4.36 4.85 2dleA3 GLN 10 HB2 0.07 0.02 -0.06 -0.04 2.15 2.14 2dleA3 GLN 10 HB3 0.10 0.02 0.09 -0.04 2.02 2.19 2dleA3 GLN 10 HG2 0.19 -0.07 -0.31 -0.04 2.40 2.17 2dleA3 GLN 10 HG3 0.15 0.05 -0.12 -0.04 2.39 2.43 2dleA3 GLN 10 HE21 0.10 -0.01 -0.13 -0.04 6.97 6.90 2dleA3 GLN 10 HE22 0.04 -0.00 -0.04 -0.04 7.69 7.64 2dleA3 VAL 11 H 0.11 0.33 0.18 -0.55 8.24 8.31 2dleA3 VAL 11 HA 0.21 0.17 0.94 -0.75 4.13 4.70 2dleA3 VAL 11 HB -0.07 0.11 0.26 -0.04 2.12 2.38 2dleA3 VAL 11 HG13 -0.35 0.01 -0.14 -0.04 0.97 0.45 2dleA3 VAL 11 HG23 0.04 -0.01 -0.14 -0.04 0.95 0.79 2dleA3 PHE 12 H 0.10 0.57 0.27 -0.55 8.34 8.73 2dleA3 PHE 12 HA 0.07 0.21 0.94 -0.75 4.62 5.08 2dleA3 PHE 12 HB2 0.06 -0.13 0.18 -0.04 3.15 3.21 2dleA3 PHE 12 HB3 0.06 0.02 -0.08 -0.04 3.06 3.02 2dleA3 PHE 12 HD2 0.07 -0.04 -0.05 -0.04 7.28 7.21 2dleA3 PHE 12 HE2 0.06 -0.08 -0.31 -0.04 7.38 7.01 2dleA3 PHE 12 HZ 0.04 0.02 -0.23 -0.04 7.32 7.11 2dleA3 ASP 13 H 0.27 0.16 0.17 -0.55 8.40 8.45 2dleA3 ASP 13 HA 0.09 0.06 0.32 -0.75 4.63 4.35 2dleA3 ASP 13 HB2 -0.07 -0.03 -0.10 -0.04 2.71 2.47 2dleA3 ASP 13 HB3 -0.23 -0.00 0.18 -0.04 2.70 2.60 2dleA3 VAL 14 H 0.09 0.01 -0.19 -0.55 8.24 7.61 2dleA3 VAL 14 HA 0.17 0.32 0.76 -0.75 4.13 4.63 2dleA3 VAL 14 HB 0.07 -0.00 0.03 -0.04 2.12 2.17 2dleA3 VAL 14 HG13 0.08 0.01 -0.24 -0.04 0.97 0.77 2dleA3 VAL 14 HG23 0.03 -0.02 -0.22 -0.04 0.95 0.70 2dleA3 THR 15 H 0.10 0.70 0.39 -0.55 8.28 8.92 2dleA3 THR 15 HA 0.05 0.12 0.61 -0.75 4.39 4.40 2dleA3 THR 15 HB 0.01 -0.01 -0.15 -0.04 4.32 4.13 2dleA3 THR 15 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 2dleA3 ALA 16 H 0.02 0.19 0.07 -0.55 8.40 8.13 2dleA3 ALA 16 HA 0.01 0.23 1.01 -0.75 4.34 4.83 2dleA3 ALA 16 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 2dleA3 VAL 17 H -0.03 0.26 0.07 -0.55 8.24 7.99 2dleA3 VAL 17 HA -0.03 0.04 0.29 -0.75 4.13 3.68 2dleA3 VAL 17 HB -0.05 -0.01 -0.03 -0.04 2.12 2.00 2dleA3 VAL 17 HG13 -0.07 0.01 -0.04 -0.04 0.97 0.83 2dleA3 VAL 17 HG23 -0.06 0.01 -0.09 -0.04 0.95 0.77 2dleA3 ASN 18 H -0.02 0.23 -0.34 -0.55 8.53 7.85 2dleA3 ASN 18 HA -0.02 0.15 0.58 -0.75 4.76 4.72 2dleA3 ASN 18 HB2 -0.02 0.14 -0.05 -0.04 2.88 2.90 2dleA3 ASN 18 HB3 -0.03 -0.12 -0.10 -0.04 2.79 2.50 2dleA3 ASN 18 HD21 -0.03 -0.16 -0.21 -0.04 7.03 6.60 2dleA3 ASN 18 HD22 -0.02 0.02 -0.31 -0.04 7.74 7.38 2dleA3 ILE 19 H -0.02 0.24 0.12 -0.55 8.25 8.05 2dleA3 ILE 19 HA -0.02 0.08 1.08 -0.75 4.18 4.57 2dleA3 ILE 19 HB -0.02 0.00 0.13 -0.04 1.89 1.97 2dleA3 ILE 19 HG12 -0.01 0.02 -0.12 -0.04 1.49 1.34 2dleA3 ILE 19 HG13 -0.01 -0.05 -0.37 -0.04 1.21 0.74 2dleA3 ILE 19 HG23 -0.02 0.07 -0.09 -0.04 0.93 0.85 2dleA3 ILE 19 HD13 -0.00 0.02 -0.03 -0.04 0.88 0.82 2dleA3 SER 20 H -0.02 0.51 0.39 -0.55 8.46 8.80 2dleA3 SER 20 HA -0.02 0.20 0.94 -0.75 4.49 4.86 2dleA3 SER 20 HB2 -0.01 -0.11 0.07 -0.04 3.95 3.86 2dleA3 SER 20 HB3 -0.01 -0.08 0.13 -0.04 3.93 3.92 2dleA3 ALA 21 H -0.01 0.10 0.13 -0.55 8.40 8.08 2dleA3 ALA 21 HA 0.01 0.23 0.47 -0.75 4.34 4.30 2dleA3 ALA 21 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 2dleA3 THR 22 H -0.00 0.03 -0.04 -0.55 8.28 7.72 2dleA3 THR 22 HA 0.01 0.37 0.81 -0.75 4.39 4.83 2dleA3 THR 22 HB 0.00 -0.11 0.25 -0.04 4.32 4.43 2dleA3 THR 22 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 2dleA3 SER 23 H -0.01 0.25 -0.48 -0.55 8.46 7.67 2dleA3 SER 23 HA -0.04 0.45 0.39 -0.75 4.49 4.53 2dleA3 SER 23 HB2 -0.02 -0.01 -0.06 -0.04 3.95 3.81 2dleA3 SER 23 HB3 -0.02 0.12 -0.31 -0.04 3.93 3.68 2dleA3 LEU 24 H -0.04 0.21 0.07 -0.55 8.37 8.06 2dleA3 LEU 24 HA -0.03 0.13 0.66 -0.75 4.35 4.36 2dleA3 LEU 24 HB2 -0.03 0.08 0.18 -0.04 1.64 1.84 2dleA3 LEU 24 HB3 -0.04 0.05 -0.30 -0.04 1.64 1.30 2dleA3 LEU 24 HG -0.06 -0.13 0.06 -0.04 1.64 1.47 2dleA3 LEU 24 HD13 -0.02 0.04 -0.42 -0.04 0.93 0.50 2dleA3 LEU 24 HD23 -0.10 0.02 -0.12 -0.04 0.89 0.64 2dleA3 THR 25 H -0.03 0.62 0.25 -0.55 8.28 8.58 2dleA3 THR 25 HA -0.03 0.08 0.78 -0.75 4.39 4.47 2dleA3 THR 25 HB -0.04 -0.07 0.09 -0.04 4.32 4.27 2dleA3 THR 25 HG23 -0.08 0.01 -0.20 -0.04 1.22 0.91 2dleA3 LEU 26 H 0.00 0.34 0.14 -0.55 8.37 8.30 2dleA3 LEU 26 HA 0.06 0.17 0.99 -0.75 4.35 4.81 2dleA3 LEU 26 HB2 0.10 0.03 -0.01 -0.04 1.64 1.72 2dleA3 LEU 26 HB3 0.36 -0.04 0.06 -0.04 1.64 1.98 2dleA3 LEU 26 HG 0.31 0.07 -0.02 -0.04 1.64 1.96 2dleA3 LEU 26 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.76 2dleA3 LEU 26 HD23 0.14 -0.00 -0.20 -0.04 0.89 0.78 2dleA3 ILE 27 H 0.10 0.55 0.39 -0.55 8.25 8.74 2dleA3 ILE 27 HA -0.70 0.32 0.95 -0.75 4.18 3.99 2dleA3 ILE 27 HB -0.29 0.01 0.10 -0.04 1.89 1.67 2dleA3 ILE 27 HG12 -0.05 -0.08 -0.01 -0.04 1.49 1.31 2dleA3 ILE 27 HG13 -0.04 0.01 -0.08 -0.04 1.21 1.06 2dleA3 ILE 27 HG23 -0.19 -0.06 -0.36 -0.04 0.93 0.28 2dleA3 ILE 27 HD13 -0.09 -0.01 -0.10 -0.04 0.88 0.64 2dleA3 TRP 28 H -0.76 0.33 0.27 -0.55 7.97 7.27 2dleA3 TRP 28 HA -0.15 0.32 0.49 -0.75 4.62 4.53 2dleA3 TRP 28 HB2 -0.15 0.08 -0.08 -0.04 3.23 3.04 2dleA3 TRP 28 HB3 -0.11 0.02 -0.16 -0.04 3.23 2.94 2dleA3 TRP 28 HD1 -0.16 -0.04 -0.38 -0.04 7.22 6.60 2dleA3 TRP 28 HE1 -1.33 -0.02 -0.21 -0.04 10.20 8.60 2dleA3 TRP 28 HE3 -0.11 0.02 -0.51 -0.04 7.59 6.95 2dleA3 TRP 28 HZ2 -0.68 0.16 -0.23 -0.04 7.44 6.65 2dleA3 TRP 28 HZ3 -0.10 -0.08 -0.31 -0.04 7.13 6.60 2dleA3 TRP 28 HH2 -0.11 -0.03 -0.42 -0.04 7.19 6.60 2dleA3 LYS 29 H -0.18 0.75 0.24 -0.55 8.42 8.68 2dleA3 LYS 29 HA -0.22 0.13 0.99 -0.75 4.32 4.46 2dleA3 LYS 29 HB2 -0.30 0.01 -0.00 -0.04 1.87 1.53 2dleA3 LYS 29 HB3 -1.14 -0.07 -0.04 -0.04 1.79 0.50 2dleA3 LYS 29 HG2 -0.21 0.13 -0.08 -0.04 1.46 1.26 2dleA3 LYS 29 HG3 -0.15 -0.01 0.06 -0.04 1.46 1.32 2dleA3 LYS 29 HD2 -0.02 -0.04 -0.07 -0.04 1.69 1.52 2dleA3 LYS 29 HD3 0.10 -0.00 -0.04 -0.04 1.68 1.69 2dleA3 LYS 29 HE2 -0.08 0.02 -0.03 -0.04 2.99 2.86 2dleA3 LYS 29 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.93 2dleA3 VAL 30 H -0.06 0.16 0.19 -0.55 8.24 7.97 2dleA3 VAL 30 HA 0.21 0.26 0.91 -0.75 4.13 4.75 2dleA3 VAL 30 HB 0.09 0.02 0.04 -0.04 2.12 2.24 2dleA3 VAL 30 HG13 0.30 -0.01 -0.03 -0.04 0.97 1.18 2dleA3 VAL 30 HG23 0.24 0.02 -0.05 -0.04 0.95 1.12 2dleA3 SER 31 H 0.36 0.34 0.21 -0.55 8.46 8.82 2dleA3 SER 31 HA 0.30 0.17 0.73 -0.75 4.49 4.94 2dleA3 SER 31 HB2 0.23 0.05 0.13 -0.04 3.95 4.33 2dleA3 SER 31 HB3 0.13 -0.01 0.27 -0.04 3.93 4.28 2dleA3 ASP 32 H 0.12 0.30 -0.67 -0.55 8.40 7.60 2dleA3 ASP 32 HA 0.06 -0.01 0.45 -0.75 4.63 4.36 2dleA3 ASP 32 HB2 0.13 0.13 -0.33 -0.04 2.71 2.60 2dleA3 ASP 32 HB3 0.11 -0.00 -0.10 -0.04 2.70 2.66 2dleA3 ASN 33 H 0.01 0.08 0.12 -0.55 8.53 8.20 2dleA3 ASN 33 HA -0.08 0.27 0.89 -0.75 4.76 5.08 2dleA3 ASN 33 HB2 -0.02 0.03 0.07 -0.04 2.88 2.91 2dleA3 ASN 33 HB3 -0.01 0.05 0.01 -0.04 2.79 2.80 2dleA3 ASN 33 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 2dleA3 ASN 33 HD22 -0.01 0.00 -0.16 -0.04 7.74 7.54 2dleA3 GLU 34 H -0.00 -0.04 0.08 -0.55 8.60 8.10 2dleA3 GLU 34 HA -0.00 0.07 0.56 -0.75 4.29 4.17 2dleA3 GLU 34 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 2dleA3 GLU 34 HB3 0.02 0.04 0.08 -0.04 1.99 2.10 2dleA3 GLU 34 HG2 0.01 0.00 0.05 -0.04 2.34 2.36 2dleA3 GLU 34 HG3 0.01 0.02 0.01 -0.04 2.34 2.35 2dleA3 SER 35 H 0.00 0.18 0.19 -0.55 8.46 8.29 2dleA3 SER 35 HA 0.04 0.02 0.31 -0.75 4.49 4.10 2dleA3 SER 35 HB2 0.11 0.14 0.21 -0.04 3.95 4.37 2dleA3 SER 35 HB3 0.07 -0.02 0.14 -0.04 3.93 4.08 2dleA3 SER 36 H -0.07 0.27 -0.40 -0.55 8.46 7.70 2dleA3 SER 36 HA -0.62 0.13 0.57 -0.75 4.49 3.82 2dleA3 SER 36 HB2 -0.23 0.02 0.19 -0.04 3.95 3.89 2dleA3 SER 36 HB3 -0.76 0.02 0.04 -0.04 3.93 3.19 2dleA3 SER 37 H 0.12 0.26 -0.31 -0.55 8.46 7.98 2dleA3 SER 37 HA 0.03 0.27 0.97 -0.75 4.49 5.00 2dleA3 SER 37 HB2 0.02 -0.01 -0.06 -0.04 3.95 3.87 2dleA3 SER 37 HB3 0.05 -0.06 0.08 -0.04 3.93 3.96 2dleA3 ASN 38 H 0.13 0.06 0.10 -0.55 8.53 8.27 2dleA3 ASN 38 HA 0.06 0.16 0.57 -0.75 4.76 4.80 2dleA3 ASN 38 HB2 0.05 -0.08 0.22 -0.04 2.88 3.03 2dleA3 ASN 38 HB3 0.01 0.19 0.34 -0.04 2.79 3.29 2dleA3 ASN 38 HD21 0.02 -0.01 0.07 -0.04 7.03 7.07 2dleA3 ASN 38 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 2dleA3 TYR 39 H 0.24 0.33 -0.96 -0.55 8.29 7.36 2dleA3 TYR 39 HA -0.13 0.02 0.58 -0.75 4.56 4.28 2dleA3 TYR 39 HB2 0.03 0.07 -0.13 -0.04 3.06 2.99 2dleA3 TYR 39 HB3 -0.21 0.04 -0.22 -0.04 2.98 2.54 2dleA3 TYR 39 HD2 0.03 -0.07 -0.21 -0.04 7.15 6.87 2dleA3 TYR 39 HE2 0.05 0.09 -0.09 -0.04 6.85 6.86 2dleA3 THR 40 H -0.33 0.36 0.14 -0.55 8.28 7.90 2dleA3 THR 40 HA -0.14 0.21 1.03 -0.75 4.39 4.74 2dleA3 THR 40 HB -0.13 -0.10 0.05 -0.04 4.32 4.09 2dleA3 THR 40 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.14 2dleA3 TYR 41 H 0.08 0.75 0.28 -0.55 8.29 8.85 2dleA3 TYR 41 HA -0.02 0.21 0.60 -0.75 4.56 4.61 2dleA3 TYR 41 HB2 0.31 0.01 -0.09 -0.04 3.06 3.25 2dleA3 TYR 41 HB3 -0.04 -0.07 -0.24 -0.04 2.98 2.58 2dleA3 TYR 41 HD2 0.15 -0.05 -0.45 -0.04 7.15 6.75 2dleA3 TYR 41 HE2 0.30 0.03 -0.48 -0.04 6.85 6.66 2dleA3 LYS 42 H -0.01 0.49 0.16 -0.55 8.42 8.50 2dleA3 LYS 42 HA 0.03 0.39 1.03 -0.75 4.32 5.01 2dleA3 LYS 42 HB2 -0.03 -0.05 0.26 -0.04 1.87 2.00 2dleA3 LYS 42 HB3 -0.00 0.00 0.06 -0.04 1.79 1.81 2dleA3 LYS 42 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.41 2dleA3 LYS 42 HG3 -0.02 -0.05 -0.10 -0.04 1.46 1.25 2dleA3 LYS 42 HD2 -0.04 0.05 -0.05 -0.04 1.69 1.61 2dleA3 LYS 42 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 2dleA3 LYS 42 HE2 -0.03 0.00 -0.07 -0.04 2.99 2.85 2dleA3 LYS 42 HE3 -0.03 0.00 -0.07 -0.04 2.99 2.85 2dleA3 ILE 43 H 0.02 0.36 0.15 -0.55 8.25 8.22 2dleA3 ILE 43 HA -0.12 0.34 0.63 -0.75 4.18 4.28 2dleA3 ILE 43 HB 0.01 -0.05 0.11 -0.04 1.89 1.91 2dleA3 ILE 43 HG12 0.07 0.03 -0.18 -0.04 1.49 1.36 2dleA3 ILE 43 HG13 -0.21 -0.00 -0.31 -0.04 1.21 0.64 2dleA3 ILE 43 HG23 -0.05 -0.01 -0.24 -0.04 0.93 0.59 2dleA3 ILE 43 HD13 0.20 -0.01 -0.27 -0.04 0.88 0.75 2dleA3 HIS 44 H -0.02 0.61 0.34 -0.55 8.41 8.79 2dleA3 HIS 44 HA -0.04 0.07 0.90 -0.75 4.63 4.80 2dleA3 HIS 44 HB2 -0.06 -0.02 0.07 -0.04 3.26 3.22 2dleA3 HIS 44 HB3 -0.12 -0.01 0.24 -0.04 3.20 3.27 2dleA3 HIS 44 HD2 -0.01 -0.05 -0.09 -0.04 6.97 6.77 2dleA3 HIS 44 HE1 0.05 -0.04 -0.16 -0.04 7.75 7.56 2dleA3 VAL 45 H -0.22 0.46 0.38 -0.55 8.24 8.31 2dleA3 VAL 45 HA -0.06 0.14 0.66 -0.75 4.13 4.12 2dleA3 VAL 45 HB -0.14 -0.04 0.06 -0.04 2.12 1.97 2dleA3 VAL 45 HG13 -0.19 -0.00 -0.17 -0.04 0.97 0.56 2dleA3 VAL 45 HG23 -0.12 -0.01 -0.17 -0.04 0.95 0.60 2dleA3 ALA 46 H 0.12 0.14 0.17 -0.55 8.40 8.28 2dleA3 ALA 46 HA 0.05 0.04 0.95 -0.75 4.34 4.63 2dleA3 ALA 46 HB3 0.20 0.05 0.01 -0.04 1.41 1.63 2dleA3 GLY 47 H 0.15 0.31 0.12 -0.55 8.43 8.47 2dleA3 GLY 47 HA2 -0.29 0.21 0.58 -0.51 4.01 4.01 2dleA3 GLY 47 HA3 0.09 -0.08 0.48 -0.51 4.01 3.99 2dleA3 GLU 48 H -0.02 -0.09 0.21 -0.55 8.60 8.16 2dleA3 GLU 48 HA -0.00 0.28 0.91 -0.75 4.29 4.72 2dleA3 GLU 48 HB2 -0.04 -0.07 0.11 -0.04 2.09 2.06 2dleA3 GLU 48 HB3 -0.02 0.01 0.01 -0.04 1.99 1.95 2dleA3 GLU 48 HG2 -0.08 0.17 -0.20 -0.04 2.34 2.18 2dleA3 GLU 48 HG3 -0.06 -0.01 0.01 -0.04 2.34 2.24 2dleA3 THR 49 H 0.01 -0.18 0.23 -0.55 8.28 7.79 2dleA3 THR 49 HA 0.02 0.27 0.93 -0.75 4.39 4.85 2dleA3 THR 49 HB 0.01 0.03 0.04 -0.04 4.32 4.36 2dleA3 THR 49 HG23 0.00 -0.01 -0.17 -0.04 1.22 1.01 2dleA3 ASP 50 H 0.03 -0.10 0.22 -0.55 8.40 8.01 2dleA3 ASP 50 HA 0.03 0.24 0.98 -0.75 4.63 5.13 2dleA3 ASP 50 HB2 0.02 0.11 0.06 -0.04 2.71 2.86 2dleA3 ASP 50 HB3 0.02 0.02 0.00 -0.04 2.70 2.70 2dleA3 SER 51 H 0.02 0.21 0.19 -0.55 8.46 8.33 2dleA3 SER 51 HA 0.00 0.07 0.99 -0.75 4.49 4.80 2dleA3 SER 51 HB2 0.02 -0.04 0.02 -0.04 3.95 3.91 2dleA3 SER 51 HB3 -0.17 0.23 0.17 -0.04 3.93 4.11 2dleA3 SER 52 H -0.20 0.88 0.39 -0.55 8.46 8.99 2dleA3 SER 52 HA -0.07 0.10 0.69 -0.75 4.49 4.45 2dleA3 SER 52 HB2 -0.07 -0.03 -0.10 -0.04 3.95 3.71 2dleA3 SER 52 HB3 -0.06 0.05 0.02 -0.04 3.93 3.90 2dleA3 ASN 53 H -0.05 0.20 0.21 -0.55 8.53 8.34 2dleA3 ASN 53 HA -0.07 0.18 1.08 -0.75 4.76 5.19 2dleA3 ASN 53 HB2 0.07 0.03 -0.05 -0.04 2.88 2.88 2dleA3 ASN 53 HB3 0.01 -0.04 0.04 -0.04 2.79 2.76 2dleA3 ASN 53 HD21 0.01 0.01 -0.29 -0.04 7.03 6.72 2dleA3 ASN 53 HD22 0.01 -0.05 -0.17 -0.04 7.74 7.49 2dleA3 LEU 54 H -0.01 0.47 0.14 -0.55 8.37 8.42 2dleA3 LEU 54 HA 0.00 0.17 0.98 -0.75 4.35 4.75 2dleA3 LEU 54 HB2 -0.01 0.13 0.10 -0.04 1.64 1.81 2dleA3 LEU 54 HB3 0.03 -0.11 0.03 -0.04 1.64 1.56 2dleA3 LEU 54 HG 0.02 -0.04 0.04 -0.04 1.64 1.62 2dleA3 LEU 54 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 2dleA3 LEU 54 HD23 0.02 0.02 -0.10 -0.04 0.89 0.80 2dleA3 ASN 55 H 0.03 0.20 0.15 -0.55 8.53 8.36 2dleA3 ASN 55 HA 0.05 0.21 1.02 -0.75 4.76 5.29 2dleA3 ASN 55 HB2 0.02 -0.01 0.16 -0.04 2.88 3.01 2dleA3 ASN 55 HB3 0.02 0.03 0.02 -0.04 2.79 2.83 2dleA3 ASN 55 HD21 0.01 -0.01 0.09 -0.04 7.03 7.08 2dleA3 ASN 55 HD22 0.01 0.06 -0.06 -0.04 7.74 7.72 2dleA3 VAL 56 H 0.12 0.57 0.27 -0.55 8.24 8.66 2dleA3 VAL 56 HA 0.09 0.16 0.96 -0.75 4.13 4.59 2dleA3 VAL 56 HB 0.13 -0.08 0.21 -0.04 2.12 2.35 2dleA3 VAL 56 HG13 0.10 0.04 -0.20 -0.04 0.97 0.86 2dleA3 VAL 56 HG23 0.35 0.10 -0.04 -0.04 0.95 1.32 2dleA3 SER 57 H 0.12 0.13 0.21 -0.55 8.46 8.39 2dleA3 SER 57 HA 0.13 0.22 1.04 -0.75 4.49 5.13 2dleA3 SER 57 HB2 0.06 -0.02 0.02 -0.04 3.95 3.97 2dleA3 SER 57 HB3 0.08 -0.08 0.12 -0.04 3.93 4.00 2dleA3 GLU 58 H 0.26 0.01 -0.01 -0.55 8.60 8.31 2dleA3 GLU 58 HA 0.19 0.30 0.95 -0.75 4.29 4.98 2dleA3 GLU 58 HB2 -0.11 -0.06 0.11 -0.04 2.09 2.00 2dleA3 GLU 58 HB3 0.01 0.04 0.06 -0.04 1.99 2.06 2dleA3 GLU 58 HG2 0.05 0.07 0.19 -0.04 2.34 2.60 2dleA3 GLU 58 HG3 -0.04 0.04 0.09 -0.04 2.34 2.38 2dleA3 PRO 59 HA -1.27 0.08 0.27 -0.51 4.44 3.00 2dleA3 PRO 59 HB2 -0.98 0.08 0.17 -0.04 2.28 1.51 2dleA3 PRO 59 HB3 -0.50 0.00 0.09 -0.04 2.02 1.57 2dleA3 PRO 59 HG2 -0.40 0.01 0.03 -0.04 2.03 1.62 2dleA3 PRO 59 HG3 -0.24 0.04 0.10 -0.04 2.03 1.88 2dleA3 PRO 59 HD2 -0.15 0.06 0.23 -0.04 3.68 3.78 2dleA3 PRO 59 HD3 -0.02 0.21 0.19 -0.04 3.65 3.98 2dleA3 ARG 60 H -0.48 0.01 -0.84 -0.55 8.46 6.61 2dleA3 ARG 60 HA -0.93 0.39 0.95 -0.75 4.34 3.99 2dleA3 ARG 60 HB2 -0.29 0.04 0.07 -0.04 1.90 1.69 2dleA3 ARG 60 HB3 -0.45 -0.04 -0.11 -0.04 1.80 1.17 2dleA3 ARG 60 HG2 -0.21 -0.07 0.02 -0.04 1.67 1.36 2dleA3 ARG 60 HG3 -0.15 -0.03 -0.21 -0.04 1.67 1.23 2dleA3 ARG 60 HD2 -0.12 -0.02 -0.04 -0.04 3.22 3.01 2dleA3 ARG 60 HD3 -0.16 0.01 -0.06 -0.04 3.22 2.97 2dleA3 ALA 61 H -0.08 0.46 0.19 -0.55 8.40 8.42 2dleA3 ALA 61 HA 0.01 0.04 0.62 -0.75 4.34 4.25 2dleA3 ALA 61 HB3 0.20 0.02 -0.11 -0.04 1.41 1.48 2dleA3 VAL 62 H -0.01 0.14 0.15 -0.55 8.24 7.97 2dleA3 VAL 62 HA -0.01 0.33 0.99 -0.75 4.13 4.68 2dleA3 VAL 62 HB -0.03 -0.05 -0.00 -0.04 2.12 2.00 2dleA3 VAL 62 HG13 -0.02 -0.00 -0.04 -0.04 0.97 0.86 2dleA3 VAL 62 HG23 -0.03 -0.02 -0.35 -0.04 0.95 0.51 2dleA3 ILE 63 H -0.04 0.49 0.25 -0.55 8.25 8.40 2dleA3 ILE 63 HA -0.05 0.22 0.92 -0.75 4.18 4.53 2dleA3 ILE 63 HB -0.13 -0.07 0.11 -0.04 1.89 1.76 2dleA3 ILE 63 HG12 -0.05 0.06 -0.06 -0.04 1.49 1.41 2dleA3 ILE 63 HG13 -0.11 -0.03 -0.10 -0.04 1.21 0.93 2dleA3 ILE 63 HG23 -0.14 0.04 -0.12 -0.04 0.93 0.68 2dleA3 ILE 63 HD13 -0.04 0.04 -0.26 -0.04 0.88 0.58 2dleA3 PRO 64 HA -0.03 0.09 0.45 -0.51 4.44 4.44 2dleA3 PRO 64 HB2 -0.02 0.02 0.06 -0.04 2.28 2.30 2dleA3 PRO 64 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.03 2dleA3 PRO 64 HG2 -0.02 0.06 -0.04 -0.04 2.03 1.99 2dleA3 PRO 64 HG3 -0.02 0.02 0.03 -0.04 2.03 2.03 2dleA3 PRO 64 HD2 -0.03 0.12 0.20 -0.04 3.68 3.93 2dleA3 PRO 64 HD3 -0.02 0.17 -0.07 -0.04 3.65 3.68 2dleA3 GLY 65 H -0.01 0.09 0.19 -0.55 8.43 8.15 2dleA3 GLY 65 HA2 -0.00 -0.00 0.41 -0.51 4.01 3.90 2dleA3 GLY 65 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.82 2dleA3 LEU 66 H -0.01 -0.03 -0.17 -0.55 8.37 7.61 2dleA3 LEU 66 HA -0.03 0.16 0.69 -0.75 4.35 4.42 2dleA3 LEU 66 HB2 -0.03 -0.33 -0.37 -0.04 1.64 0.87 2dleA3 LEU 66 HB3 -0.00 0.16 -0.08 -0.04 1.64 1.68 2dleA3 LEU 66 HG -0.12 0.27 -0.38 -0.04 1.64 1.37 2dleA3 LEU 66 HD13 -0.10 -0.07 -0.20 -0.04 0.93 0.52 2dleA3 LEU 66 HD23 -0.46 -0.02 -0.06 -0.04 0.89 0.31 2dleA3 ARG 67 H 0.24 0.09 0.12 -0.55 8.46 8.36 2dleA3 ARG 67 HA 0.09 0.12 0.83 -0.75 4.34 4.62 2dleA3 ARG 67 HB2 0.25 -0.02 0.03 -0.04 1.90 2.13 2dleA3 ARG 67 HB3 0.09 0.07 -0.03 -0.04 1.80 1.88 2dleA3 ARG 67 HG2 0.09 0.05 -0.11 -0.04 1.67 1.67 2dleA3 ARG 67 HG3 0.20 -0.01 -0.05 -0.04 1.67 1.78 2dleA3 ARG 67 HD2 0.05 -0.06 0.00 -0.04 3.22 3.17 2dleA3 ARG 67 HD3 0.05 0.04 -0.01 -0.04 3.22 3.26 2dleA3 SER 68 H 0.06 0.08 0.14 -0.55 8.46 8.19 2dleA3 SER 68 HA 0.07 0.21 0.76 -0.75 4.49 4.77 2dleA3 SER 68 HB2 0.04 -0.08 0.14 -0.04 3.95 4.00 2dleA3 SER 68 HB3 0.03 -0.01 0.12 -0.04 3.93 4.03 2dleA3 SER 69 H 0.08 0.35 -0.24 -0.55 8.46 8.10 2dleA3 SER 69 HA 0.24 0.13 0.27 -0.75 4.49 4.37 2dleA3 SER 69 HB2 0.06 0.15 -0.15 -0.04 3.95 3.96 2dleA3 SER 69 HB3 0.08 -0.03 0.21 -0.04 3.93 4.15 2dleA3 THR 70 H 0.16 0.20 -0.06 -0.55 8.28 8.03 2dleA3 THR 70 HA -0.00 0.07 0.64 -0.75 4.39 4.34 2dleA3 THR 70 HB -0.12 -0.02 -0.24 -0.04 4.32 3.91 2dleA3 THR 70 HG23 -0.31 -0.04 -0.05 -0.04 1.22 0.77 2dleA3 PHE 71 H 0.05 0.09 0.11 -0.55 8.34 8.04 2dleA3 PHE 71 HA -0.03 0.10 0.60 -0.75 4.62 4.53 2dleA3 PHE 71 HB2 -0.09 -0.05 0.13 -0.04 3.15 3.10 2dleA3 PHE 71 HB3 -0.08 0.08 0.02 -0.04 3.06 3.03 2dleA3 PHE 71 HD2 -0.05 0.01 -0.06 -0.04 7.28 7.14 2dleA3 PHE 71 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.30 2dleA3 PHE 71 HZ 0.02 -0.04 -0.00 -0.04 7.32 7.27 2dleA3 TYR 72 H -0.58 0.25 0.38 -0.55 8.29 7.79 2dleA3 TYR 72 HA 0.01 0.44 0.90 -0.75 4.56 5.16 2dleA3 TYR 72 HB2 -0.10 0.06 0.06 -0.04 3.06 3.03 2dleA3 TYR 72 HB3 -0.06 -0.09 -0.05 -0.04 2.98 2.74 2dleA3 TYR 72 HD2 -0.01 0.01 -0.23 -0.04 7.15 6.88 2dleA3 TYR 72 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 2dleA3 ASN 73 H 0.22 0.25 0.22 -0.55 8.53 8.67 2dleA3 ASN 73 HA 0.09 0.12 0.97 -0.75 4.76 5.19 2dleA3 ASN 73 HB2 0.21 0.06 0.15 -0.04 2.88 3.26 2dleA3 ASN 73 HB3 0.27 0.02 0.01 -0.04 2.79 3.05 2dleA3 ASN 73 HD21 0.24 -0.00 -0.04 -0.04 7.03 7.19 2dleA3 ASN 73 HD22 0.24 -0.03 -0.04 -0.04 7.74 7.86 2dleA3 ILE 74 H 0.01 0.32 0.11 -0.55 8.25 8.14 2dleA3 ILE 74 HA -0.06 0.25 0.69 -0.75 4.18 4.30 2dleA3 ILE 74 HB -0.05 0.12 0.08 -0.04 1.89 2.00 2dleA3 ILE 74 HG12 -0.07 0.00 -0.17 -0.04 1.49 1.20 2dleA3 ILE 74 HG13 -0.05 -0.10 -0.23 -0.04 1.21 0.78 2dleA3 ILE 74 HG23 -0.11 -0.03 -0.26 -0.04 0.93 0.49 2dleA3 ILE 74 HD13 -0.05 0.01 -0.13 -0.04 0.88 0.67 2dleA3 THR 75 H -0.16 0.17 0.10 -0.55 8.28 7.84 2dleA3 THR 75 HA -0.62 0.37 0.87 -0.75 4.39 4.26 2dleA3 THR 75 HB -0.29 -0.07 0.18 -0.04 4.32 4.10 2dleA3 THR 75 HG23 -0.54 -0.01 -0.25 -0.04 1.22 0.38 2dleA3 VAL 76 H -0.38 0.75 0.15 -0.55 8.24 8.20 2dleA3 VAL 76 HA -0.36 0.14 0.52 -0.75 4.13 3.68 2dleA3 VAL 76 HB -0.73 -0.03 0.16 -0.04 2.12 1.48 2dleA3 VAL 76 HG13 -1.35 0.00 -0.30 -0.04 0.97 -0.72 2dleA3 VAL 76 HG23 -1.09 0.01 -0.23 -0.04 0.95 -0.40 2dleA3 CYS 77 H -0.15 0.50 0.15 -0.55 8.50 8.45 2dleA3 CYS 77 HA -0.09 0.17 0.73 -0.75 4.58 4.63 2dleA3 CYS 77 HB2 -0.08 0.01 -0.03 -0.04 2.97 2.83 2dleA3 CYS 77 HB3 -0.07 -0.01 0.20 -0.04 2.97 3.05 2dleA3 PRO 78 HA -0.13 0.35 0.50 -0.51 4.44 4.64 2dleA3 PRO 78 HB2 -0.02 -0.06 -0.12 -0.04 2.28 2.04 2dleA3 PRO 78 HB3 0.17 0.04 -0.07 -0.04 2.02 2.12 2dleA3 PRO 78 HG2 -0.01 -0.16 0.07 -0.04 2.03 1.90 2dleA3 PRO 78 HG3 0.06 0.02 -0.03 -0.04 2.03 2.03 2dleA3 PRO 78 HD2 -0.04 0.03 -0.12 -0.04 3.68 3.51 2dleA3 PRO 78 HD3 -0.06 0.33 0.12 -0.04 3.65 4.00 2dleA3 VAL 79 H -0.31 0.72 0.21 -0.55 8.24 8.32 2dleA3 VAL 79 HA -0.17 0.19 0.88 -0.75 4.13 4.27 2dleA3 VAL 79 HB -0.13 -0.03 0.04 -0.04 2.12 1.96 2dleA3 VAL 79 HG13 -0.09 0.00 -0.15 -0.04 0.97 0.69 2dleA3 VAL 79 HG23 -0.08 0.05 -0.40 -0.04 0.95 0.48 2dleA3 LEU 80 H -0.29 0.16 0.09 -0.55 8.37 7.78 2dleA3 LEU 80 HA -0.43 0.19 0.60 -0.75 4.35 3.96 2dleA3 LEU 80 HB2 -0.58 -0.02 0.06 -0.04 1.64 1.05 2dleA3 LEU 80 HB3 -0.21 -0.12 0.05 -0.04 1.64 1.33 2dleA3 LEU 80 HG -0.46 -0.01 -0.08 -0.04 1.64 1.05 2dleA3 LEU 80 HD13 0.02 0.02 -0.02 -0.04 0.93 0.92 2dleA3 LEU 80 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 2dleA3 GLY 81 H -0.13 -0.07 -0.04 -0.55 8.43 7.65 2dleA3 GLY 81 HA2 -0.06 0.16 0.39 -0.51 4.01 3.99 2dleA3 GLY 81 HA3 -0.05 0.05 0.40 -0.51 4.01 3.89 2dleA3 ASP 82 H -0.06 0.08 0.14 -0.55 8.40 8.02 2dleA3 ASP 82 HA -0.04 0.28 0.90 -0.75 4.63 5.01 2dleA3 ASP 82 HB2 -0.03 -0.03 0.05 -0.04 2.71 2.65 2dleA3 ASP 82 HB3 -0.02 0.02 0.16 -0.04 2.70 2.82 2dleA3 ILE 83 H -0.08 -0.17 0.11 -0.55 8.25 7.57 2dleA3 ILE 83 HA -0.04 0.28 0.96 -0.75 4.18 4.62 2dleA3 ILE 83 HB -0.09 -0.12 0.05 -0.04 1.89 1.69 2dleA3 ILE 83 HG12 -0.03 0.12 -0.05 -0.04 1.49 1.49 2dleA3 ILE 83 HG13 -0.04 -0.17 -0.25 -0.04 1.21 0.71 2dleA3 ILE 83 HG23 -0.04 0.02 -0.03 -0.04 0.93 0.84 2dleA3 ILE 83 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 2dleA3 GLU 84 H -0.04 0.21 0.14 -0.55 8.60 8.37 2dleA3 GLU 84 HA -0.06 0.24 0.97 -0.75 4.29 4.68 2dleA3 GLU 84 HB2 -0.03 -0.05 0.10 -0.04 2.09 2.08 2dleA3 GLU 84 HB3 -0.03 0.11 -0.01 -0.04 1.99 2.03 2dleA3 GLU 84 HG2 -0.05 0.07 -0.07 -0.04 2.34 2.25 2dleA3 GLU 84 HG3 -0.04 -0.06 -0.44 -0.04 2.34 1.76 2dleA3 GLY 85 H -0.05 0.41 0.12 -0.55 8.43 8.36 2dleA3 GLY 85 HA2 -0.00 0.04 0.64 -0.51 4.01 4.18 2dleA3 GLY 85 HA3 0.01 0.21 0.50 -0.51 4.01 4.21 2dleA3 THR 86 H 0.03 0.29 0.30 -0.55 8.28 8.35 2dleA3 THR 86 HA 0.02 0.25 0.93 -0.75 4.39 4.83 2dleA3 THR 86 HB 0.05 -0.13 0.18 -0.04 4.32 4.37 2dleA3 THR 86 HG23 0.06 0.01 -0.16 -0.04 1.22 1.08 2dleA3 PRO 87 HA -0.09 0.25 0.40 -0.51 4.44 4.49 2dleA3 PRO 87 HB2 -0.06 0.00 -0.16 -0.04 2.28 2.02 2dleA3 PRO 87 HB3 -0.05 0.01 -0.07 -0.04 2.02 1.87 2dleA3 PRO 87 HG2 0.19 -0.00 0.11 -0.04 2.03 2.29 2dleA3 PRO 87 HG3 0.08 0.04 0.04 -0.04 2.03 2.15 2dleA3 PRO 87 HD2 0.05 0.05 0.24 -0.04 3.68 3.98 2dleA3 PRO 87 HD3 0.02 0.24 0.17 -0.04 3.65 4.04 2dleA3 GLY 88 H -0.18 0.74 0.36 -0.55 8.43 8.81 2dleA3 GLY 88 HA2 0.04 0.08 0.70 -0.51 4.01 4.31 2dleA3 GLY 88 HA3 -0.12 0.04 0.41 -0.51 4.01 3.82 2dleA3 PHE 89 H 0.22 0.17 0.26 -0.55 8.34 8.43 2dleA3 PHE 89 HA -0.02 0.36 0.92 -0.75 4.62 5.12 2dleA3 PHE 89 HB2 0.01 -0.01 0.16 -0.04 3.15 3.26 2dleA3 PHE 89 HB3 0.02 -0.04 -0.02 -0.04 3.06 2.97 2dleA3 PHE 89 HD2 0.01 0.06 -0.08 -0.04 7.28 7.23 2dleA3 PHE 89 HE2 -0.00 0.00 -0.10 -0.04 7.38 7.24 2dleA3 PHE 89 HZ -0.04 -0.01 -0.08 -0.04 7.32 7.15 2dleA3 LEU 90 H 0.07 0.43 0.17 -0.55 8.37 8.50 2dleA3 LEU 90 HA 0.09 0.05 0.65 -0.75 4.35 4.38 2dleA3 LEU 90 HB2 0.05 0.11 -0.13 -0.04 1.64 1.63 2dleA3 LEU 90 HB3 0.01 -0.03 -0.13 -0.04 1.64 1.45 2dleA3 LEU 90 HG 0.03 0.03 -0.49 -0.04 1.64 1.17 2dleA3 LEU 90 HD13 0.05 0.02 -0.01 -0.04 0.93 0.96 2dleA3 LEU 90 HD23 0.05 -0.03 -0.34 -0.04 0.89 0.53 2dleA3 GLN 91 H 0.07 0.11 0.14 -0.55 8.47 8.25 2dleA3 GLN 91 HA -0.07 0.19 0.73 -0.75 4.36 4.47 2dleA3 GLN 91 HB2 0.08 -0.04 0.16 -0.04 2.15 2.31 2dleA3 GLN 91 HB3 -0.11 0.02 0.01 -0.04 2.02 1.90 2dleA3 GLN 91 HG2 0.41 -0.01 0.05 -0.04 2.40 2.81 2dleA3 GLN 91 HG3 0.06 0.13 0.13 -0.04 2.39 2.67 2dleA3 GLN 91 HE21 0.25 0.04 -0.01 -0.04 6.97 7.21 2dleA3 GLN 91 HE22 0.12 -0.01 -0.03 -0.04 7.69 7.74 2dleA3 VAL 92 H -0.25 0.40 0.32 -0.55 8.24 8.16 2dleA3 VAL 92 HA -0.02 0.13 0.80 -0.75 4.13 4.29 2dleA3 VAL 92 HB 0.00 0.00 -0.03 -0.04 2.12 2.05 2dleA3 VAL 92 HG13 -0.01 0.08 -0.39 -0.04 0.97 0.61 2dleA3 VAL 92 HG23 0.02 -0.00 -0.13 -0.04 0.95 0.79 2dleA3 HIS 93 H 0.07 0.19 0.07 -0.55 8.41 8.20 2dleA3 HIS 93 HA -0.03 0.20 0.98 -0.75 4.63 5.03 2dleA3 HIS 93 HB2 0.06 -0.02 -0.06 -0.04 3.26 3.20 2dleA3 HIS 93 HB3 0.03 -0.02 0.12 -0.04 3.20 3.29 2dleA3 HIS 93 HD2 0.06 -0.03 -0.04 -0.04 6.97 6.91 2dleA3 HIS 93 HE1 0.04 -0.06 -0.05 -0.04 7.75 7.64 2dleA3 THR 94 H 0.21 0.30 0.12 -0.55 8.28 8.36 2dleA3 THR 94 HA -0.00 0.11 0.42 -0.75 4.39 4.16 2dleA3 THR 94 HB 0.07 0.10 0.17 -0.04 4.32 4.62 2dleA3 THR 94 HG23 0.17 0.01 0.04 -0.04 1.22 1.40 2dleA3 PRO 95 HA -0.19 0.10 0.44 -0.51 4.44 4.28 2dleA3 PRO 95 HB2 -0.04 0.10 -0.07 -0.04 2.28 2.22 2dleA3 PRO 95 HB3 -0.08 0.02 0.08 -0.04 2.02 2.00 2dleA3 PRO 95 HG2 -0.02 -0.10 -0.21 -0.04 2.03 1.66 2dleA3 PRO 95 HG3 -0.04 0.11 -0.06 -0.04 2.03 2.00 2dleA3 PRO 95 HD2 -0.02 0.30 -0.02 -0.04 3.68 3.90 2dleA3 PRO 95 HD3 -0.06 0.16 0.08 -0.04 3.65 3.79 2dleA3 PRO 96 HA 0.03 -0.02 0.39 -0.51 4.44 4.33 2dleA3 PRO 96 HB2 0.02 0.12 -0.03 -0.04 2.28 2.35 2dleA3 PRO 96 HB3 0.04 0.00 0.10 -0.04 2.02 2.12 2dleA3 PRO 96 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 2dleA3 PRO 96 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 2dleA3 PRO 96 HD2 -0.05 0.08 0.21 -0.04 3.68 3.87 2dleA3 PRO 96 HD3 -0.06 0.15 0.20 -0.04 3.65 3.90 2dleA3 VAL 97 H 0.02 0.05 0.11 -0.55 8.24 7.87 2dleA3 VAL 97 HA 0.01 0.04 0.34 -0.75 4.13 3.76 2dleA3 VAL 97 HB 0.01 -0.04 0.03 -0.04 2.12 2.08 2dleA3 VAL 97 HG13 0.01 0.04 -0.10 -0.04 0.97 0.88 2dleA3 VAL 97 HG23 0.02 -0.01 0.07 -0.04 0.95 0.99 2dleA3 PRO 98 HA 0.00 0.09 0.47 -0.51 4.44 4.49 2dleA3 PRO 98 HB2 0.00 0.06 -0.02 -0.04 2.28 2.28 2dleA3 PRO 98 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 2dleA3 PRO 98 HG2 0.00 -0.00 0.15 -0.04 2.03 2.14 2dleA3 PRO 98 HG3 -0.00 -0.04 0.10 -0.04 2.03 2.05 2dleA3 PRO 98 HD2 0.00 0.00 0.20 -0.04 3.68 3.85 2dleA3 PRO 98 HD3 0.00 0.13 0.16 -0.04 3.65 3.90 2dleA3 SER 99 H 0.00 0.17 0.19 -0.55 8.46 8.28 2dleA3 SER 99 HA 0.01 0.06 0.73 -0.75 4.49 4.53 2dleA3 SER 99 HB2 0.01 -0.05 0.02 -0.04 3.95 3.88 2dleA3 SER 99 HB3 0.01 0.05 0.05 -0.04 3.93 3.99 2dleA3 GLY 100 H 0.00 0.12 0.10 -0.55 8.43 8.11 2dleA3 GLY 100 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 2dleA3 GLY 100 HA3 0.00 0.20 0.83 -0.51 4.01 4.53 2dleA3 PRO 101 HA 0.00 0.10 0.40 -0.51 4.44 4.43 2dleA3 PRO 101 HB2 0.00 0.02 -0.03 -0.04 2.28 2.23 2dleA3 PRO 101 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2dleA3 PRO 101 HG2 0.00 -0.04 0.13 -0.04 2.03 2.07 2dleA3 PRO 101 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 2dleA3 PRO 101 HD2 0.00 0.14 0.21 -0.04 3.68 3.99 2dleA3 PRO 101 HD3 0.00 0.12 0.16 -0.04 3.65 3.89 2dleA3 SER 102 H 0.00 0.08 -0.07 -0.55 8.46 7.92 2dleA3 SER 102 HA -0.00 -0.05 0.30 -0.75 4.49 3.99 2dleA3 SER 102 HB2 0.00 0.03 0.01 -0.04 3.95 3.95 2dleA3 SER 102 HB3 -0.00 0.05 -0.05 -0.04 3.93 3.89 2dleA3 SER 103 H -0.00 0.02 0.20 -0.55 8.46 8.13 2dleA3 SER 103 HA -0.00 0.04 0.36 -0.75 4.49 4.14 2dleA3 SER 103 HB2 -0.00 0.00 0.03 -0.04 3.95 3.94 2dleA3 SER 103 HB3 -0.00 0.01 0.16 -0.04 3.93 4.05 2dleA3 GLY 104 H -0.00 0.15 0.07 -0.55 8.43 8.11 2dleA3 GLY 104 HA2 -0.00 -0.02 0.19 -0.51 4.01 3.66 2dleA3 GLY 104 HA3 -0.00 0.19 0.72 -0.51 4.01 4.41