============================================================================= 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. TYR 28 0.840 -10.988 -14.421 4.027 -99.200 -91.000 PHE 40 1.000 0.948 -17.115 4.540 -99.200 -91.000 TYR 52 0.840 11.551 -17.657 3.572 -99.200 -91.000 TYR 53 0.840 16.007 -14.255 5.084 -99.200 -91.000 PHE 62 1.000 -0.315 -10.550 5.526 -99.200 -91.000 HIS 72 0.900 2.757 9.090 8.519 -99.200 -91.000 TYR 74 0.840 3.628 0.075 1.686 -99.200 -91.000 HIS 89 0.900 5.900 -15.499 -6.772 -99.200 -91.000 PHE 94 1.000 11.640 -22.565 2.147 -99.200 -91.000 TYR 102 0.840 0.781 -23.542 -3.673 -99.200 -91.000 PHE 112 1.000 -4.509 -5.990 -1.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2datA11 GLY 1 HA2 -0.00 -0.15 0.22 -0.51 4.01 3.57 2datA11 GLY 1 HA3 -0.00 0.01 0.13 -0.51 4.01 3.64 2datA11 SER 2 H -0.00 0.00 0.12 -0.55 8.46 8.03 2datA11 SER 2 HA -0.00 0.15 0.58 -0.75 4.49 4.46 2datA11 SER 2 HB2 -0.00 -0.08 0.15 -0.04 3.95 3.97 2datA11 SER 2 HB3 -0.00 0.00 0.01 -0.04 3.93 3.90 2datA11 SER 3 H -0.00 -0.08 0.03 -0.55 8.46 7.86 2datA11 SER 3 HA -0.00 0.12 0.57 -0.75 4.49 4.42 2datA11 SER 3 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.93 2datA11 SER 3 HB3 -0.00 -0.04 0.08 -0.04 3.93 3.92 2datA11 GLY 4 H -0.00 0.01 0.08 -0.55 8.43 7.97 2datA11 GLY 4 HA2 -0.00 -0.07 0.39 -0.51 4.01 3.82 2datA11 GLY 4 HA3 -0.00 0.16 0.52 -0.51 4.01 4.18 2datA11 SER 5 H -0.00 0.13 0.17 -0.55 8.46 8.21 2datA11 SER 5 HA -0.00 0.26 0.91 -0.75 4.49 4.90 2datA11 SER 5 HB2 -0.01 -0.06 0.04 -0.04 3.95 3.88 2datA11 SER 5 HB3 -0.01 0.05 0.03 -0.04 3.93 3.96 2datA11 SER 6 H -0.00 0.28 0.20 -0.55 8.46 8.39 2datA11 SER 6 HA 0.00 0.12 0.67 -0.75 4.49 4.52 2datA11 SER 6 HB2 -0.00 -0.00 -0.08 -0.04 3.95 3.83 2datA11 SER 6 HB3 0.00 0.04 0.09 -0.04 3.93 4.02 2datA11 GLY 7 H 0.01 0.20 0.19 -0.55 8.43 8.28 2datA11 GLY 7 HA2 0.01 0.12 0.78 -0.51 4.01 4.40 2datA11 GLY 7 HA3 0.02 0.19 0.32 -0.51 4.01 4.03 2datA11 SER 8 H 0.03 0.24 0.22 -0.55 8.46 8.40 2datA11 SER 8 HA -0.03 0.18 0.97 -0.75 4.49 4.86 2datA11 SER 8 HB2 0.00 -0.06 0.02 -0.04 3.95 3.87 2datA11 SER 8 HB3 0.01 -0.00 -0.01 -0.04 3.93 3.89 2datA11 PRO 9 HA -0.51 0.05 0.48 -0.51 4.44 3.95 2datA11 PRO 9 HB2 -0.21 0.02 0.00 -0.04 2.28 2.05 2datA11 PRO 9 HB3 -0.47 0.03 0.10 -0.04 2.02 1.64 2datA11 PRO 9 HG2 -0.08 -0.01 0.15 -0.04 2.03 2.05 2datA11 PRO 9 HG3 -0.12 0.02 0.11 -0.04 2.03 1.99 2datA11 PRO 9 HD2 -0.06 0.05 0.25 -0.04 3.68 3.88 2datA11 PRO 9 HD3 -0.10 0.18 0.22 -0.04 3.65 3.91 2datA11 ASN 10 H 0.22 0.14 0.27 -0.55 8.53 8.61 2datA11 ASN 10 HA 0.04 0.15 0.73 -0.75 4.76 4.93 2datA11 ASN 10 HB2 0.14 -0.04 0.13 -0.04 2.88 3.06 2datA11 ASN 10 HB3 0.07 -0.10 0.12 -0.04 2.79 2.84 2datA11 ASN 10 HD21 0.11 -0.16 -0.01 -0.04 7.03 6.94 2datA11 ASN 10 HD22 0.11 0.45 -0.08 -0.04 7.74 8.18 2datA11 PRO 11 HA 0.03 0.20 0.46 -0.51 4.44 4.62 2datA11 PRO 11 HB2 0.02 -0.17 0.14 -0.04 2.28 2.23 2datA11 PRO 11 HB3 0.02 0.13 0.17 -0.04 2.02 2.30 2datA11 PRO 11 HG2 0.03 -0.23 0.12 -0.04 2.03 1.91 2datA11 PRO 11 HG3 0.02 0.13 0.12 -0.04 2.03 2.26 2datA11 PRO 11 HD2 0.04 0.08 0.27 -0.04 3.68 4.03 2datA11 PRO 11 HD3 0.02 0.27 0.26 -0.04 3.65 4.16 2datA11 PRO 12 HA 0.03 0.12 0.46 -0.51 4.44 4.54 2datA11 PRO 12 HB2 0.02 0.06 0.01 -0.04 2.28 2.33 2datA11 PRO 12 HB3 0.02 0.08 0.13 -0.04 2.02 2.22 2datA11 PRO 12 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 2datA11 PRO 12 HG3 0.02 0.10 0.10 -0.04 2.03 2.21 2datA11 PRO 12 HD2 0.02 0.08 0.27 -0.04 3.68 4.01 2datA11 PRO 12 HD3 0.02 0.23 0.22 -0.04 3.65 4.09 2datA11 LYS 13 H 0.02 0.12 -0.18 -0.55 8.42 7.83 2datA11 LYS 13 HA 0.01 0.16 0.50 -0.75 4.32 4.23 2datA11 LYS 13 HB2 0.01 0.06 0.05 -0.04 1.87 1.95 2datA11 LYS 13 HB3 0.01 0.02 0.08 -0.04 1.79 1.86 2datA11 LYS 13 HG2 0.02 -0.21 0.05 -0.04 1.46 1.27 2datA11 LYS 13 HG3 0.01 0.06 -0.13 -0.04 1.46 1.36 2datA11 LYS 13 HD2 0.01 0.03 0.02 -0.04 1.69 1.72 2datA11 LYS 13 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 2datA11 LYS 13 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 2datA11 LYS 13 HE3 0.01 -0.08 0.08 -0.04 2.99 2.96 2datA11 LEU 14 H 0.03 0.05 -0.29 -0.55 8.37 7.61 2datA11 LEU 14 HA 0.02 0.14 0.60 -0.75 4.35 4.35 2datA11 LEU 14 HB2 0.03 -0.01 0.08 -0.04 1.64 1.69 2datA11 LEU 14 HB3 0.04 0.04 0.13 -0.04 1.64 1.81 2datA11 LEU 14 HG 0.03 -0.07 0.02 -0.04 1.64 1.57 2datA11 LEU 14 HD13 0.03 0.03 0.06 -0.04 0.93 1.01 2datA11 LEU 14 HD23 0.05 -0.00 -0.36 -0.04 0.89 0.54 2datA11 THR 15 H 0.05 0.53 0.00 -0.55 8.28 8.31 2datA11 THR 15 HA 0.05 0.02 0.33 -0.75 4.39 4.03 2datA11 THR 15 HB 0.05 -0.03 0.08 -0.04 4.32 4.37 2datA11 THR 15 HG23 0.02 0.02 -0.09 -0.04 1.22 1.13 2datA11 LYS 16 H 0.03 0.27 -0.28 -0.55 8.42 7.88 2datA11 LYS 16 HA 0.02 -0.03 0.31 -0.75 4.32 3.86 2datA11 LYS 16 HB2 0.01 0.01 0.16 -0.04 1.87 2.01 2datA11 LYS 16 HB3 0.01 0.10 0.11 -0.04 1.79 1.97 2datA11 LYS 16 HG2 0.00 0.01 -0.03 -0.04 1.46 1.40 2datA11 LYS 16 HG3 0.00 -0.01 -0.36 -0.04 1.46 1.05 2datA11 LYS 16 HD2 0.01 -0.08 0.02 -0.04 1.69 1.59 2datA11 LYS 16 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2datA11 LYS 16 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 2datA11 LYS 16 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 2datA11 GLN 17 H 0.01 0.26 -0.46 -0.55 8.47 7.73 2datA11 GLN 17 HA -0.01 0.03 0.30 -0.75 4.36 3.93 2datA11 GLN 17 HB2 -0.00 0.10 0.18 -0.04 2.15 2.39 2datA11 GLN 17 HB3 0.00 0.15 0.14 -0.04 2.02 2.27 2datA11 GLN 17 HG2 -0.02 -0.08 0.02 -0.04 2.40 2.28 2datA11 GLN 17 HG3 -0.03 -0.06 -0.20 -0.04 2.39 2.06 2datA11 GLN 17 HE21 -0.07 -0.13 0.01 -0.04 6.97 6.75 2datA11 GLN 17 HE22 -0.05 0.25 0.07 -0.04 7.69 7.92 2datA11 MET 18 H 0.02 0.41 -0.30 -0.55 8.47 8.05 2datA11 MET 18 HA 0.01 -0.06 0.37 -0.75 4.52 4.08 2datA11 MET 18 HB2 0.05 0.26 0.24 -0.04 2.15 2.65 2datA11 MET 18 HB3 0.07 -0.07 0.04 -0.04 2.03 2.02 2datA11 MET 18 HG2 0.02 -0.13 -0.03 -0.04 2.63 2.45 2datA11 MET 18 HG3 0.03 0.07 0.00 -0.04 2.56 2.62 2datA11 MET 18 HE3 0.10 0.01 -0.34 -0.04 2.10 1.83 2datA11 ASN 19 H 0.03 0.35 0.04 -0.55 8.53 8.41 2datA11 ASN 19 HA 0.04 -0.09 0.35 -0.75 4.76 4.31 2datA11 ASN 19 HB2 0.02 0.00 -0.06 -0.04 2.88 2.80 2datA11 ASN 19 HB3 0.03 -0.03 0.07 -0.04 2.79 2.82 2datA11 ASN 19 HD21 0.03 -0.11 0.00 -0.04 7.03 6.91 2datA11 ASN 19 HD22 0.02 -0.13 -0.63 -0.04 7.74 6.96 2datA11 ALA 20 H 0.00 0.75 -0.27 -0.55 8.40 8.34 2datA11 ALA 20 HA -0.01 -0.07 0.28 -0.75 4.34 3.79 2datA11 ALA 20 HB3 -0.02 0.03 0.00 -0.04 1.41 1.39 2datA11 ILE 21 H -0.03 0.60 -0.40 -0.55 8.25 7.88 2datA11 ILE 21 HA -0.09 0.10 0.55 -0.75 4.18 3.99 2datA11 ILE 21 HB -0.08 0.07 0.26 -0.04 1.89 2.09 2datA11 ILE 21 HG12 -0.28 -0.04 -0.08 -0.04 1.49 1.05 2datA11 ILE 21 HG13 -0.12 0.13 -0.07 -0.04 1.21 1.11 2datA11 ILE 21 HG23 -0.41 -0.03 -0.08 -0.04 0.93 0.37 2datA11 ILE 21 HD13 -0.19 -0.04 -0.02 -0.04 0.88 0.59 2datA11 ILE 22 H 0.04 0.38 0.10 -0.55 8.25 8.21 2datA11 ILE 22 HA 0.13 -0.05 0.32 -0.75 4.18 3.83 2datA11 ILE 22 HB 0.08 0.03 0.09 -0.04 1.89 2.05 2datA11 ILE 22 HG12 0.14 0.05 0.01 -0.04 1.49 1.65 2datA11 ILE 22 HG13 0.17 -0.02 -0.09 -0.04 1.21 1.23 2datA11 ILE 22 HG23 0.12 -0.03 -0.13 -0.04 0.93 0.84 2datA11 ILE 22 HD13 0.31 -0.01 -0.02 -0.04 0.88 1.11 2datA11 ASP 23 H 0.03 0.64 -0.11 -0.55 8.40 8.42 2datA11 ASP 23 HA 0.00 -0.08 0.25 -0.75 4.63 4.05 2datA11 ASP 23 HB2 0.01 -0.09 -0.02 -0.04 2.71 2.57 2datA11 ASP 23 HB3 0.01 0.17 -0.05 -0.04 2.70 2.79 2datA11 THR 24 H 0.01 0.36 -0.35 -0.55 8.28 7.74 2datA11 THR 24 HA 0.03 0.01 0.27 -0.75 4.39 3.95 2datA11 THR 24 HB 0.01 0.08 0.20 -0.04 4.32 4.57 2datA11 THR 24 HG23 0.09 -0.01 -0.13 -0.04 1.22 1.13 2datA11 VAL 25 H 0.02 0.43 -0.02 -0.55 8.24 8.12 2datA11 VAL 25 HA 0.00 -0.03 0.28 -0.75 4.13 3.63 2datA11 VAL 25 HB 0.07 -0.01 0.12 -0.04 2.12 2.26 2datA11 VAL 25 HG13 0.09 -0.02 -0.12 -0.04 0.97 0.87 2datA11 VAL 25 HG23 0.08 0.03 -0.18 -0.04 0.95 0.83 2datA11 ILE 26 H -0.08 0.68 -0.10 -0.55 8.25 8.21 2datA11 ILE 26 HA -0.36 -0.17 0.41 -0.75 4.18 3.31 2datA11 ILE 26 HB -0.10 0.20 -0.04 -0.04 1.89 1.91 2datA11 ILE 26 HG12 -1.02 -0.09 0.01 -0.04 1.49 0.35 2datA11 ILE 26 HG13 -0.40 0.00 0.01 -0.04 1.21 0.79 2datA11 ILE 26 HG23 -0.12 -0.04 -0.10 -0.04 0.93 0.63 2datA11 ILE 26 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 2datA11 ASN 27 H -0.01 0.56 -0.41 -0.55 8.53 8.13 2datA11 ASN 27 HA -0.01 0.00 0.85 -0.75 4.76 4.85 2datA11 ASN 27 HB2 0.01 0.22 0.14 -0.04 2.88 3.20 2datA11 ASN 27 HB3 -0.00 -0.13 0.21 -0.04 2.79 2.83 2datA11 ASN 27 HD21 -0.01 0.55 0.10 -0.04 7.03 7.63 2datA11 ASN 27 HD22 -0.01 -0.13 -0.05 -0.04 7.74 7.50 2datA11 TYR 28 H 0.12 0.37 -0.30 -0.55 8.29 7.92 2datA11 TYR 28 HA -0.01 0.12 0.87 -0.75 4.56 4.78 2datA11 TYR 28 HB2 -0.01 0.02 -0.19 -0.04 3.06 2.84 2datA11 TYR 28 HB3 -0.01 0.18 0.15 -0.04 2.98 3.26 2datA11 TYR 28 HD2 0.01 -0.01 -0.33 -0.04 7.15 6.78 2datA11 TYR 28 HE2 0.02 -0.05 -0.23 -0.04 6.85 6.54 2datA11 LYS 29 H -0.92 0.26 0.15 -0.55 8.42 7.36 2datA11 LYS 29 HA -0.09 0.17 0.79 -0.75 4.32 4.44 2datA11 LYS 29 HB2 -0.11 -0.28 -0.11 -0.04 1.87 1.32 2datA11 LYS 29 HB3 -0.12 0.15 -0.27 -0.04 1.79 1.52 2datA11 LYS 29 HG2 -0.22 0.13 0.03 -0.04 1.46 1.35 2datA11 LYS 29 HG3 -0.28 -0.10 0.00 -0.04 1.46 1.04 2datA11 LYS 29 HD2 -0.09 -0.18 -0.12 -0.04 1.69 1.26 2datA11 LYS 29 HD3 -0.08 0.10 -0.07 -0.04 1.68 1.59 2datA11 LYS 29 HE2 -0.09 0.07 -0.02 -0.04 2.99 2.92 2datA11 LYS 29 HE3 -0.10 -0.02 -0.02 -0.04 2.99 2.80 2datA11 ASP 30 H 0.02 0.23 -0.00 -0.55 8.40 8.09 2datA11 ASP 30 HA 0.05 0.20 0.62 -0.75 4.63 4.75 2datA11 ASP 30 HB2 0.27 0.02 0.02 -0.04 2.71 2.98 2datA11 ASP 30 HB3 0.11 -0.00 0.13 -0.04 2.70 2.90 2datA11 SER 31 H -0.15 0.45 -0.23 -0.55 8.46 7.99 2datA11 SER 31 HA -0.06 0.03 0.22 -0.75 4.49 3.92 2datA11 SER 31 HB2 -0.01 -0.00 -0.03 -0.04 3.95 3.87 2datA11 SER 31 HB3 0.00 0.11 -0.01 -0.04 3.93 3.99 2datA11 SER 32 H -0.05 -0.18 -0.47 -0.55 8.46 7.22 2datA11 SER 32 HA -0.01 0.26 0.86 -0.75 4.49 4.85 2datA11 SER 32 HB2 0.01 0.25 -0.15 -0.04 3.95 4.02 2datA11 SER 32 HB3 0.01 -0.14 -0.01 -0.04 3.93 3.75 2datA11 GLY 33 H -0.04 -0.03 -0.06 -0.55 8.43 7.75 2datA11 GLY 33 HA2 -0.03 0.03 0.27 -0.51 4.01 3.77 2datA11 GLY 33 HA3 -0.02 0.29 0.85 -0.51 4.01 4.62 2datA11 ARG 34 H -0.00 0.09 -0.25 -0.55 8.46 7.75 2datA11 ARG 34 HA -0.00 0.11 0.71 -0.75 4.34 4.40 2datA11 ARG 34 HB2 0.00 -0.00 0.03 -0.04 1.90 1.89 2datA11 ARG 34 HB3 0.01 0.01 0.10 -0.04 1.80 1.88 2datA11 ARG 34 HG2 0.00 0.10 -0.04 -0.04 1.67 1.69 2datA11 ARG 34 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.65 2datA11 ARG 34 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.16 2datA11 ARG 34 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2datA11 GLN 35 H 0.00 0.16 0.18 -0.55 8.47 8.26 2datA11 GLN 35 HA 0.03 0.19 0.36 -0.75 4.36 4.19 2datA11 GLN 35 HB2 0.00 -0.02 0.15 -0.04 2.15 2.24 2datA11 GLN 35 HB3 0.01 -0.19 0.06 -0.04 2.02 1.86 2datA11 GLN 35 HG2 0.00 0.20 0.13 -0.04 2.40 2.69 2datA11 GLN 35 HG3 -0.01 0.01 0.04 -0.04 2.39 2.39 2datA11 GLN 35 HE21 -0.01 -0.02 0.03 -0.04 6.97 6.93 2datA11 GLN 35 HE22 -0.01 0.02 0.04 -0.04 7.69 7.70 2datA11 LEU 36 H 0.10 0.31 0.27 -0.55 8.37 8.50 2datA11 LEU 36 HA 0.14 0.22 0.86 -0.75 4.35 4.82 2datA11 LEU 36 HB2 0.18 0.03 0.11 -0.04 1.64 1.93 2datA11 LEU 36 HB3 0.27 -0.02 0.02 -0.04 1.64 1.87 2datA11 LEU 36 HG 0.17 0.02 0.03 -0.04 1.64 1.81 2datA11 LEU 36 HD13 0.30 0.00 -0.10 -0.04 0.93 1.09 2datA11 LEU 36 HD23 0.15 -0.00 0.01 -0.04 0.89 1.01 2datA11 SER 37 H 0.06 0.26 0.18 -0.55 8.46 8.42 2datA11 SER 37 HA 0.45 0.10 0.34 -0.75 4.49 4.63 2datA11 SER 37 HB2 -0.72 -0.01 0.02 -0.04 3.95 3.19 2datA11 SER 37 HB3 -0.62 0.04 0.07 -0.04 3.93 3.38 2datA11 GLU 38 H 0.04 0.06 -0.62 -0.55 8.60 7.53 2datA11 GLU 38 HA 0.01 0.06 0.31 -0.75 4.29 3.92 2datA11 GLU 38 HB2 0.00 0.08 -0.17 -0.04 2.09 1.97 2datA11 GLU 38 HB3 -0.01 0.04 -0.11 -0.04 1.99 1.87 2datA11 GLU 38 HG2 -0.00 0.02 0.03 -0.04 2.34 2.34 2datA11 GLU 38 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.30 2datA11 VAL 39 H -0.07 0.37 -0.36 -0.55 8.24 7.63 2datA11 VAL 39 HA -0.14 0.10 0.57 -0.75 4.13 3.91 2datA11 VAL 39 HB -0.31 -0.03 0.14 -0.04 2.12 1.88 2datA11 VAL 39 HG13 -0.11 0.01 0.00 -0.04 0.97 0.83 2datA11 VAL 39 HG23 -1.07 0.01 -0.08 -0.04 0.95 -0.24 2datA11 PHE 40 H 0.11 0.33 -0.58 -0.55 8.34 7.64 2datA11 PHE 40 HA 0.10 0.24 0.83 -0.75 4.62 5.04 2datA11 PHE 40 HB2 0.47 -0.06 0.09 -0.04 3.15 3.62 2datA11 PHE 40 HB3 0.19 -0.02 0.16 -0.04 3.06 3.35 2datA11 PHE 40 HD2 0.12 0.03 -0.12 -0.04 7.28 7.27 2datA11 PHE 40 HE2 0.07 -0.04 -0.07 -0.04 7.38 7.29 2datA11 PHE 40 HZ 0.04 -0.04 -0.05 -0.04 7.32 7.24 2datA11 ILE 41 H 0.11 0.23 -0.31 -0.55 8.25 7.74 2datA11 ILE 41 HA 0.24 -0.06 0.55 -0.75 4.18 4.15 2datA11 ILE 41 HB 0.05 0.00 0.19 -0.04 1.89 2.09 2datA11 ILE 41 HG12 0.06 0.15 0.20 -0.04 1.49 1.86 2datA11 ILE 41 HG13 0.03 -0.05 0.02 -0.04 1.21 1.18 2datA11 ILE 41 HG23 0.07 -0.04 -0.08 -0.04 0.93 0.84 2datA11 ILE 41 HD13 0.06 -0.04 -0.23 -0.04 0.88 0.63 2datA11 GLN 42 H 0.05 0.17 0.04 -0.55 8.47 8.19 2datA11 GLN 42 HA 0.05 0.12 0.86 -0.75 4.36 4.63 2datA11 GLN 42 HB2 0.01 0.01 0.04 -0.04 2.15 2.17 2datA11 GLN 42 HB3 0.02 0.07 0.01 -0.04 2.02 2.08 2datA11 GLN 42 HG2 0.03 0.01 -0.01 -0.04 2.40 2.39 2datA11 GLN 42 HG3 0.04 -0.07 -0.21 -0.04 2.39 2.10 2datA11 GLN 42 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 2datA11 GLN 42 HE22 0.01 0.00 -0.02 -0.04 7.69 7.65 2datA11 LEU 43 H 0.02 0.10 0.11 -0.55 8.37 8.05 2datA11 LEU 43 HA -0.10 0.27 0.86 -0.75 4.35 4.63 2datA11 LEU 43 HB2 0.02 -0.08 -0.03 -0.04 1.64 1.51 2datA11 LEU 43 HB3 -0.11 0.11 -0.06 -0.04 1.64 1.54 2datA11 LEU 43 HG 0.04 -0.10 -0.36 -0.04 1.64 1.18 2datA11 LEU 43 HD13 0.07 0.01 -0.33 -0.04 0.93 0.63 2datA11 LEU 43 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.78 2datA11 PRO 44 HA -0.04 -0.01 0.45 -0.51 4.44 4.33 2datA11 PRO 44 HB2 -0.08 0.05 0.01 -0.04 2.28 2.23 2datA11 PRO 44 HB3 -0.11 0.02 0.09 -0.04 2.02 1.97 2datA11 PRO 44 HG2 -0.70 0.06 0.12 -0.04 2.03 1.46 2datA11 PRO 44 HG3 -0.56 0.04 0.09 -0.04 2.03 1.55 2datA11 PRO 44 HD2 -0.57 0.11 0.17 -0.04 3.68 3.34 2datA11 PRO 44 HD3 -0.31 0.18 0.18 -0.04 3.65 3.66 2datA11 SER 45 H 0.02 0.11 0.20 -0.55 8.46 8.25 2datA11 SER 45 HA 0.11 0.11 0.36 -0.75 4.49 4.31 2datA11 SER 45 HB2 0.01 -0.08 0.04 -0.04 3.95 3.88 2datA11 SER 45 HB3 0.03 0.10 0.13 -0.04 3.93 4.15 2datA11 ARG 46 H -0.08 0.16 0.13 -0.55 8.46 8.11 2datA11 ARG 46 HA 0.02 0.20 0.08 -0.75 4.34 3.89 2datA11 ARG 46 HB2 -0.18 -0.08 0.10 -0.04 1.90 1.70 2datA11 ARG 46 HB3 -0.19 0.04 -0.01 -0.04 1.80 1.59 2datA11 ARG 46 HG2 -1.17 0.08 0.07 -0.04 1.67 0.61 2datA11 ARG 46 HG3 -0.93 -0.02 0.11 -0.04 1.67 0.78 2datA11 ARG 46 HD2 -0.27 -0.00 0.01 -0.04 3.22 2.92 2datA11 ARG 46 HD3 -0.53 0.07 0.02 -0.04 3.22 2.74 2datA11 LYS 47 H -0.03 0.04 -0.21 -0.55 8.42 7.66 2datA11 LYS 47 HA -0.01 0.06 0.27 -0.75 4.32 3.89 2datA11 LYS 47 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.83 2datA11 LYS 47 HB3 0.00 -0.01 -0.06 -0.04 1.79 1.68 2datA11 LYS 47 HG2 0.00 0.04 -0.07 -0.04 1.46 1.40 2datA11 LYS 47 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 2datA11 LYS 47 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.65 2datA11 LYS 47 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 2datA11 LYS 47 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2datA11 LYS 47 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 2datA11 GLU 48 H 0.02 0.04 -0.55 -0.55 8.60 7.57 2datA11 GLU 48 HA 0.02 0.06 0.53 -0.75 4.29 4.15 2datA11 GLU 48 HB2 0.03 0.05 0.07 -0.04 2.09 2.20 2datA11 GLU 48 HB3 0.02 -0.01 0.00 -0.04 1.99 1.97 2datA11 GLU 48 HG2 0.01 -0.11 -0.03 -0.04 2.34 2.17 2datA11 GLU 48 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 2datA11 LEU 49 H 0.07 0.57 -0.11 -0.55 8.37 8.36 2datA11 LEU 49 HA 0.09 0.18 0.89 -0.75 4.35 4.75 2datA11 LEU 49 HB2 0.08 0.02 -0.11 -0.04 1.64 1.58 2datA11 LEU 49 HB3 0.05 0.03 0.11 -0.04 1.64 1.79 2datA11 LEU 49 HG 0.14 -0.35 -0.06 -0.04 1.64 1.33 2datA11 LEU 49 HD13 0.19 0.01 0.04 -0.04 0.93 1.13 2datA11 LEU 49 HD23 0.16 0.01 0.01 -0.04 0.89 1.04 2datA11 PRO 50 HA 0.11 0.01 0.49 -0.51 4.44 4.54 2datA11 PRO 50 HB2 0.04 -0.00 -0.04 -0.04 2.28 2.24 2datA11 PRO 50 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 2datA11 PRO 50 HG2 0.06 -0.09 0.10 -0.04 2.03 2.06 2datA11 PRO 50 HG3 0.03 0.08 0.02 -0.04 2.03 2.12 2datA11 PRO 50 HD2 0.08 0.06 0.16 -0.04 3.68 3.93 2datA11 PRO 50 HD3 0.05 0.44 -0.22 -0.04 3.65 3.88 2datA11 GLU 51 H 0.11 0.22 -0.04 -0.55 8.60 8.34 2datA11 GLU 51 HA 0.08 0.07 0.39 -0.75 4.29 4.08 2datA11 GLU 51 HB2 0.11 0.04 0.07 -0.04 2.09 2.27 2datA11 GLU 51 HB3 0.11 0.03 0.12 -0.04 1.99 2.22 2datA11 GLU 51 HG2 0.20 -0.14 -0.03 -0.04 2.34 2.33 2datA11 GLU 51 HG3 0.21 0.05 -0.34 -0.04 2.34 2.22 2datA11 TYR 52 H 0.13 0.14 -0.44 -0.55 8.29 7.56 2datA11 TYR 52 HA -0.65 0.01 0.30 -0.75 4.56 3.47 2datA11 TYR 52 HB2 -0.43 -0.06 0.08 -0.04 3.06 2.61 2datA11 TYR 52 HB3 -0.20 0.23 0.02 -0.04 2.98 2.98 2datA11 TYR 52 HD2 -1.39 0.02 -0.07 -0.04 7.15 5.66 2datA11 TYR 52 HE2 -0.27 -0.01 -0.02 -0.04 6.85 6.50 2datA11 TYR 53 H 0.27 0.39 -0.57 -0.55 8.29 7.82 2datA11 TYR 53 HA -0.15 0.11 0.62 -0.75 4.56 4.38 2datA11 TYR 53 HB2 -0.00 0.12 0.13 -0.04 3.06 3.26 2datA11 TYR 53 HB3 -0.02 0.01 0.04 -0.04 2.98 2.96 2datA11 TYR 53 HD2 0.04 0.08 0.04 -0.04 7.15 7.27 2datA11 TYR 53 HE2 0.05 0.12 -0.07 -0.04 6.85 6.91 2datA11 GLU 54 H 0.07 0.20 0.01 -0.55 8.60 8.34 2datA11 GLU 54 HA 0.03 0.01 0.39 -0.75 4.29 3.97 2datA11 GLU 54 HB2 0.04 0.04 0.22 -0.04 2.09 2.34 2datA11 GLU 54 HB3 0.03 -0.04 0.03 -0.04 1.99 1.96 2datA11 GLU 54 HG2 0.07 0.10 -0.02 -0.04 2.34 2.45 2datA11 GLU 54 HG3 0.05 -0.10 -0.00 -0.04 2.34 2.25 2datA11 LEU 55 H -0.05 0.34 -0.13 -0.55 8.37 7.98 2datA11 LEU 55 HA -0.02 0.07 0.54 -0.75 4.35 4.19 2datA11 LEU 55 HB2 -0.01 0.00 -0.10 -0.04 1.64 1.49 2datA11 LEU 55 HB3 0.03 -0.05 0.02 -0.04 1.64 1.60 2datA11 LEU 55 HG -0.19 0.04 0.03 -0.04 1.64 1.48 2datA11 LEU 55 HD13 0.18 -0.00 -0.08 -0.04 0.93 0.99 2datA11 LEU 55 HD23 0.08 -0.08 -0.15 -0.04 0.89 0.69 2datA11 ILE 56 H -0.28 0.22 -0.15 -0.55 8.25 7.49 2datA11 ILE 56 HA -0.18 -0.08 0.44 -0.75 4.18 3.61 2datA11 ILE 56 HB -0.60 0.18 0.19 -0.04 1.89 1.62 2datA11 ILE 56 HG12 -0.79 0.06 0.15 -0.04 1.49 0.87 2datA11 ILE 56 HG13 -1.42 -0.09 0.04 -0.04 1.21 -0.30 2datA11 ILE 56 HG23 -0.29 -0.08 -0.19 -0.04 0.93 0.33 2datA11 ILE 56 HD13 -0.20 0.02 0.01 -0.04 0.88 0.66 2datA11 ARG 57 H -0.12 0.00 0.14 -0.55 8.46 7.93 2datA11 ARG 57 HA -0.05 0.23 0.60 -0.75 4.34 4.37 2datA11 ARG 57 HB2 -0.09 -0.15 0.18 -0.04 1.90 1.81 2datA11 ARG 57 HB3 -0.05 -0.01 0.03 -0.04 1.80 1.73 2datA11 ARG 57 HG2 -0.06 0.13 0.05 -0.04 1.67 1.75 2datA11 ARG 57 HG3 -0.07 -0.06 0.05 -0.04 1.67 1.56 2datA11 ARG 57 HD2 -0.03 0.11 -0.02 -0.04 3.22 3.23 2datA11 ARG 57 HD3 -0.03 -0.00 0.00 -0.04 3.22 3.15 2datA11 LYS 58 H -0.10 0.04 0.01 -0.55 8.42 7.82 2datA11 LYS 58 HA -0.03 0.29 0.87 -0.75 4.32 4.69 2datA11 LYS 58 HB2 -0.07 -0.05 0.17 -0.04 1.87 1.88 2datA11 LYS 58 HB3 -0.04 -0.02 0.05 -0.04 1.79 1.74 2datA11 LYS 58 HG2 -0.02 0.14 -0.13 -0.04 1.46 1.41 2datA11 LYS 58 HG3 -0.05 -0.05 -0.18 -0.04 1.46 1.14 2datA11 LYS 58 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 2datA11 LYS 58 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.59 2datA11 LYS 58 HE2 -0.03 0.04 -0.05 -0.04 2.99 2.91 2datA11 LYS 58 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2datA11 PRO 59 HA -0.09 0.06 0.36 -0.51 4.44 4.26 2datA11 PRO 59 HB2 -0.06 -0.02 0.08 -0.04 2.28 2.25 2datA11 PRO 59 HB3 -0.32 0.07 -0.01 -0.04 2.02 1.72 2datA11 PRO 59 HG2 0.03 -0.04 0.03 -0.04 2.03 2.01 2datA11 PRO 59 HG3 -0.33 0.09 -0.04 -0.04 2.03 1.71 2datA11 PRO 59 HD2 -0.00 0.14 0.02 -0.04 3.68 3.80 2datA11 PRO 59 HD3 -0.12 0.23 -0.54 -0.04 3.65 3.19 2datA11 VAL 60 H -0.05 0.38 0.31 -0.55 8.24 8.33 2datA11 VAL 60 HA -0.00 0.07 0.64 -0.75 4.13 4.09 2datA11 VAL 60 HB -0.03 0.03 0.03 -0.04 2.12 2.11 2datA11 VAL 60 HG13 -0.10 0.01 0.06 -0.04 0.97 0.90 2datA11 VAL 60 HG23 -0.03 -0.02 0.04 -0.04 0.95 0.91 2datA11 ASP 61 H -0.00 0.06 0.23 -0.55 8.40 8.14 2datA11 ASP 61 HA -0.03 0.36 0.92 -0.75 4.63 5.13 2datA11 ASP 61 HB2 0.09 0.14 0.21 -0.04 2.71 3.11 2datA11 ASP 61 HB3 0.06 0.13 -0.12 -0.04 2.70 2.72 2datA11 PHE 62 H 0.17 0.67 0.32 -0.55 8.34 8.95 2datA11 PHE 62 HA 0.05 0.03 0.49 -0.75 4.62 4.44 2datA11 PHE 62 HB2 0.08 0.19 0.14 -0.04 3.15 3.52 2datA11 PHE 62 HB3 0.06 -0.03 0.05 -0.04 3.06 3.10 2datA11 PHE 62 HD2 0.11 0.09 -0.01 -0.04 7.28 7.42 2datA11 PHE 62 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.30 2datA11 PHE 62 HZ -0.05 -0.00 -0.09 -0.04 7.32 7.13 2datA11 LYS 63 H 0.14 0.21 -0.29 -0.55 8.42 7.93 2datA11 LYS 63 HA 0.10 0.13 0.57 -0.75 4.32 4.37 2datA11 LYS 63 HB2 0.07 0.03 0.08 -0.04 1.87 2.02 2datA11 LYS 63 HB3 0.05 0.01 0.03 -0.04 1.79 1.84 2datA11 LYS 63 HG2 0.06 -0.01 -0.00 -0.04 1.46 1.47 2datA11 LYS 63 HG3 0.11 -0.02 -0.04 -0.04 1.46 1.46 2datA11 LYS 63 HD2 0.06 -0.05 -0.19 -0.04 1.69 1.46 2datA11 LYS 63 HD3 0.07 0.24 -0.04 -0.04 1.68 1.90 2datA11 LYS 63 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.95 2datA11 LYS 63 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 2datA11 LYS 64 H 0.06 0.23 -0.23 -0.55 8.42 7.93 2datA11 LYS 64 HA 0.02 0.15 0.67 -0.75 4.32 4.41 2datA11 LYS 64 HB2 0.02 0.02 0.20 -0.04 1.87 2.07 2datA11 LYS 64 HB3 0.01 0.04 0.00 -0.04 1.79 1.80 2datA11 LYS 64 HG2 0.03 -0.04 -0.06 -0.04 1.46 1.34 2datA11 LYS 64 HG3 0.03 0.05 0.05 -0.04 1.46 1.54 2datA11 LYS 64 HD2 0.02 0.04 -0.01 -0.04 1.69 1.70 2datA11 LYS 64 HD3 0.00 0.02 0.00 -0.04 1.68 1.67 2datA11 LYS 64 HE2 -0.01 -0.07 0.09 -0.04 2.99 2.95 2datA11 LYS 64 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 2datA11 ILE 65 H 0.07 0.37 0.00 -0.55 8.25 8.14 2datA11 ILE 65 HA 0.25 0.06 0.36 -0.75 4.18 4.10 2datA11 ILE 65 HB 0.15 0.05 0.07 -0.04 1.89 2.11 2datA11 ILE 65 HG12 0.02 -0.02 -0.06 -0.04 1.49 1.39 2datA11 ILE 65 HG13 0.01 0.03 0.06 -0.04 1.21 1.27 2datA11 ILE 65 HG23 0.16 -0.01 -0.04 -0.04 0.93 1.01 2datA11 ILE 65 HD13 -0.26 0.01 -0.20 -0.04 0.88 0.39 2datA11 LYS 66 H 0.13 0.24 -0.43 -0.55 8.42 7.81 2datA11 LYS 66 HA 0.11 0.06 0.43 -0.75 4.32 4.17 2datA11 LYS 66 HB2 0.09 0.11 0.11 -0.04 1.87 2.15 2datA11 LYS 66 HB3 0.06 0.01 -0.08 -0.04 1.79 1.75 2datA11 LYS 66 HG2 0.09 -0.05 -0.01 -0.04 1.46 1.45 2datA11 LYS 66 HG3 0.15 0.07 0.02 -0.04 1.46 1.65 2datA11 LYS 66 HD2 0.07 0.04 -0.03 -0.04 1.69 1.73 2datA11 LYS 66 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.65 2datA11 LYS 66 HE2 0.04 -0.04 -0.05 -0.04 2.99 2.91 2datA11 LYS 66 HE3 0.04 -0.00 -0.10 -0.04 2.99 2.89 2datA11 GLU 67 H 0.04 0.29 -0.22 -0.55 8.60 8.17 2datA11 GLU 67 HA -0.01 0.03 0.33 -0.75 4.29 3.89 2datA11 GLU 67 HB2 0.01 0.16 0.20 -0.04 2.09 2.42 2datA11 GLU 67 HB3 -0.02 0.03 0.17 -0.04 1.99 2.13 2datA11 GLU 67 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 2datA11 GLU 67 HG3 -0.04 -0.01 -0.17 -0.04 2.34 2.09 2datA11 ARG 68 H -0.07 0.52 -0.23 -0.55 8.46 8.13 2datA11 ARG 68 HA -0.19 0.05 0.30 -0.75 4.34 3.74 2datA11 ARG 68 HB2 -0.55 0.13 0.05 -0.04 1.90 1.49 2datA11 ARG 68 HB3 -0.95 -0.15 -0.01 -0.04 1.80 0.65 2datA11 ARG 68 HG2 -0.18 0.13 0.10 -0.04 1.67 1.67 2datA11 ARG 68 HG3 -0.38 -0.03 -0.03 -0.04 1.67 1.19 2datA11 ARG 68 HD2 -0.26 -0.02 -0.01 -0.04 3.22 2.88 2datA11 ARG 68 HD3 -0.17 0.02 -0.03 -0.04 3.22 2.99 2datA11 ILE 69 H 0.03 0.37 -0.31 -0.55 8.25 7.79 2datA11 ILE 69 HA 0.08 -0.05 0.36 -0.75 4.18 3.81 2datA11 ILE 69 HB 0.06 0.21 0.14 -0.04 1.89 2.25 2datA11 ILE 69 HG12 0.22 -0.10 0.05 -0.04 1.49 1.62 2datA11 ILE 69 HG13 0.32 0.14 0.15 -0.04 1.21 1.78 2datA11 ILE 69 HG23 0.04 -0.02 -0.00 -0.04 0.93 0.90 2datA11 ILE 69 HD13 0.13 -0.02 -0.05 -0.04 0.88 0.90 2datA11 ARG 70 H -0.06 0.46 -0.27 -0.55 8.46 8.05 2datA11 ARG 70 HA -0.18 0.04 0.56 -0.75 4.34 4.01 2datA11 ARG 70 HB2 -0.07 0.06 0.10 -0.04 1.90 1.95 2datA11 ARG 70 HB3 -0.07 -0.05 0.07 -0.04 1.80 1.70 2datA11 ARG 70 HG2 -0.02 0.27 -0.00 -0.04 1.67 1.88 2datA11 ARG 70 HG3 -0.02 -0.07 -0.05 -0.04 1.67 1.49 2datA11 ARG 70 HD2 -0.03 -0.03 -0.17 -0.04 3.22 2.95 2datA11 ARG 70 HD3 0.00 -0.04 -0.08 -0.04 3.22 3.06 2datA11 ASN 71 H -0.12 0.57 -0.02 -0.55 8.53 8.40 2datA11 ASN 71 HA -0.06 0.11 0.55 -0.75 4.76 4.60 2datA11 ASN 71 HB2 -0.08 -0.02 0.01 -0.04 2.88 2.76 2datA11 ASN 71 HB3 -0.02 -0.01 0.11 -0.04 2.79 2.82 2datA11 ASN 71 HD21 -0.03 -0.03 -0.06 -0.04 7.03 6.86 2datA11 ASN 71 HD22 -0.02 -0.02 -0.05 -0.04 7.74 7.62 2datA11 HIS 72 H -0.44 0.20 -1.02 -0.55 8.41 6.61 2datA11 HIS 72 HA 0.02 0.00 0.27 -0.75 4.63 4.17 2datA11 HIS 72 HB2 -0.00 0.06 -0.18 -0.04 3.26 3.10 2datA11 HIS 72 HB3 0.01 -0.09 0.29 -0.04 3.20 3.37 2datA11 HIS 72 HD2 -0.00 -0.01 -0.30 -0.04 6.97 6.62 2datA11 HIS 72 HE1 0.01 -0.04 0.06 -0.04 7.75 7.73 2datA11 LYS 73 H -0.07 0.45 -0.39 -0.55 8.42 7.86 2datA11 LYS 73 HA -0.02 0.14 0.56 -0.75 4.32 4.24 2datA11 LYS 73 HB2 -0.26 -0.10 0.08 -0.04 1.87 1.55 2datA11 LYS 73 HB3 -0.25 -0.06 -0.09 -0.04 1.79 1.35 2datA11 LYS 73 HG2 -0.05 0.21 -0.11 -0.04 1.46 1.47 2datA11 LYS 73 HG3 -0.12 -0.09 -0.04 -0.04 1.46 1.17 2datA11 LYS 73 HD2 -0.06 -0.04 -0.07 -0.04 1.69 1.48 2datA11 LYS 73 HD3 -0.10 -0.06 -0.07 -0.04 1.68 1.42 2datA11 LYS 73 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.97 2datA11 LYS 73 HE3 -0.02 0.00 -0.20 -0.04 2.99 2.74 2datA11 TYR 74 H -0.17 0.01 -0.15 -0.55 8.29 7.43 2datA11 TYR 74 HA 0.02 0.00 0.32 -0.75 4.56 4.15 2datA11 TYR 74 HB2 0.02 0.04 -0.08 -0.04 3.06 3.00 2datA11 TYR 74 HB3 0.02 -0.07 -0.08 -0.04 2.98 2.81 2datA11 TYR 74 HD2 0.01 0.00 -0.05 -0.04 7.15 7.07 2datA11 TYR 74 HE2 0.01 0.18 0.02 -0.04 6.85 7.01 2datA11 ARG 75 H 0.17 -0.02 0.19 -0.55 8.46 8.25 2datA11 ARG 75 HA 0.08 0.30 0.82 -0.75 4.34 4.79 2datA11 ARG 75 HB2 0.06 -0.10 0.14 -0.04 1.90 1.96 2datA11 ARG 75 HB3 0.04 -0.02 0.01 -0.04 1.80 1.80 2datA11 ARG 75 HG2 0.06 0.15 -0.05 -0.04 1.67 1.79 2datA11 ARG 75 HG3 0.04 -0.02 0.02 -0.04 1.67 1.67 2datA11 ARG 75 HD2 0.04 -0.07 0.05 -0.04 3.22 3.19 2datA11 ARG 75 HD3 0.05 0.14 0.02 -0.04 3.22 3.39 2datA11 SER 76 H 0.06 0.04 0.18 -0.55 8.46 8.20 2datA11 SER 76 HA 0.03 0.24 0.50 -0.75 4.49 4.51 2datA11 SER 76 HB2 0.01 -0.08 0.17 -0.04 3.95 4.02 2datA11 SER 76 HB3 0.02 0.27 -0.10 -0.04 3.93 4.08 2datA11 LEU 77 H 0.00 0.31 0.16 -0.55 8.37 8.29 2datA11 LEU 77 HA -0.03 0.08 0.43 -0.75 4.35 4.08 2datA11 LEU 77 HB2 0.01 0.03 0.16 -0.04 1.64 1.80 2datA11 LEU 77 HB3 0.04 0.03 0.01 -0.04 1.64 1.67 2datA11 LEU 77 HG -0.02 0.11 0.03 -0.04 1.64 1.72 2datA11 LEU 77 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 2datA11 LEU 77 HD23 -0.01 0.02 0.04 -0.04 0.89 0.90 2datA11 GLY 78 H -0.01 0.13 -0.31 -0.55 8.43 7.69 2datA11 GLY 78 HA2 -0.01 0.08 0.34 -0.51 4.01 3.90 2datA11 GLY 78 HA3 -0.01 0.11 0.25 -0.51 4.01 3.85 2datA11 ASP 79 H -0.07 0.47 -0.55 -0.55 8.40 7.70 2datA11 ASP 79 HA -0.05 0.19 0.73 -0.75 4.63 4.75 2datA11 ASP 79 HB2 -0.08 0.04 0.14 -0.04 2.71 2.76 2datA11 ASP 79 HB3 0.20 0.06 0.07 -0.04 2.70 2.98 2datA11 LEU 80 H -0.27 0.20 0.06 -0.55 8.37 7.83 2datA11 LEU 80 HA -0.66 0.11 0.54 -0.75 4.35 3.58 2datA11 LEU 80 HB2 -0.37 0.02 0.08 -0.04 1.64 1.33 2datA11 LEU 80 HB3 -0.08 0.02 0.22 -0.04 1.64 1.76 2datA11 LEU 80 HG 0.13 -0.04 -0.22 -0.04 1.64 1.46 2datA11 LEU 80 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.87 2datA11 LEU 80 HD23 0.14 0.01 -0.00 -0.04 0.89 1.00 2datA11 GLU 81 H -0.06 0.75 0.10 -0.55 8.60 8.85 2datA11 GLU 81 HA -0.55 0.04 0.42 -0.75 4.29 3.45 2datA11 GLU 81 HB2 0.13 0.04 0.07 -0.04 2.09 2.28 2datA11 GLU 81 HB3 -0.06 0.03 0.03 -0.04 1.99 1.95 2datA11 GLU 81 HG2 -0.20 -0.01 -0.14 -0.04 2.34 1.94 2datA11 GLU 81 HG3 -0.30 -0.00 0.02 -0.04 2.34 2.01 2datA11 LYS 82 H -0.12 0.26 -0.32 -0.55 8.42 7.69 2datA11 LYS 82 HA -0.12 0.04 0.33 -0.75 4.32 3.81 2datA11 LYS 82 HB2 -0.07 -0.01 0.08 -0.04 1.87 1.83 2datA11 LYS 82 HB3 -0.07 0.14 0.16 -0.04 1.79 1.98 2datA11 LYS 82 HG2 -0.07 0.01 0.12 -0.04 1.46 1.47 2datA11 LYS 82 HG3 -0.06 0.04 -0.29 -0.04 1.46 1.11 2datA11 LYS 82 HD2 -0.02 0.01 0.05 -0.04 1.69 1.68 2datA11 LYS 82 HD3 0.01 -0.04 0.04 -0.04 1.68 1.66 2datA11 LYS 82 HE2 -0.02 -0.01 -0.10 -0.04 2.99 2.82 2datA11 LYS 82 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2datA11 ASP 83 H -0.16 0.19 -0.68 -0.55 8.40 7.20 2datA11 ASP 83 HA -0.08 0.10 0.59 -0.75 4.63 4.49 2datA11 ASP 83 HB2 -0.12 0.12 0.22 -0.04 2.71 2.89 2datA11 ASP 83 HB3 -0.02 -0.08 -0.00 -0.04 2.70 2.56 2datA11 VAL 84 H -0.25 0.60 0.03 -0.55 8.24 8.07 2datA11 VAL 84 HA -0.28 0.04 0.47 -0.75 4.13 3.60 2datA11 VAL 84 HB -0.73 -0.01 0.23 -0.04 2.12 1.56 2datA11 VAL 84 HG13 -0.26 -0.01 -0.15 -0.04 0.97 0.51 2datA11 VAL 84 HG23 -0.04 -0.03 -0.02 -0.04 0.95 0.82 2datA11 MET 85 H -0.38 0.65 0.13 -0.55 8.47 8.32 2datA11 MET 85 HA -0.22 0.01 0.34 -0.75 4.52 3.90 2datA11 MET 85 HB2 -0.17 0.08 -0.00 -0.04 2.15 2.01 2datA11 MET 85 HB3 -0.13 -0.02 0.05 -0.04 2.03 1.89 2datA11 MET 85 HG2 -0.42 0.12 0.12 -0.04 2.63 2.42 2datA11 MET 85 HG3 -0.19 -0.02 -0.03 -0.04 2.56 2.28 2datA11 MET 85 HE3 -0.61 -0.04 -0.05 -0.04 2.10 1.36 2datA11 LEU 86 H -0.18 0.17 -0.97 -0.55 8.37 6.84 2datA11 LEU 86 HA -0.10 0.02 0.56 -0.75 4.35 4.07 2datA11 LEU 86 HB2 -0.12 0.22 0.18 -0.04 1.64 1.87 2datA11 LEU 86 HB3 -0.13 0.16 0.19 -0.04 1.64 1.82 2datA11 LEU 86 HG -0.11 -0.04 -0.07 -0.04 1.64 1.39 2datA11 LEU 86 HD13 -0.17 -0.04 0.08 -0.04 0.93 0.76 2datA11 LEU 86 HD23 -0.08 0.05 0.10 -0.04 0.89 0.92 2datA11 LEU 87 H -0.20 0.52 0.04 -0.55 8.37 8.19 2datA11 LEU 87 HA -0.13 0.06 0.41 -0.75 4.35 3.94 2datA11 LEU 87 HB2 -0.31 -0.02 0.04 -0.04 1.64 1.31 2datA11 LEU 87 HB3 -0.42 0.12 0.16 -0.04 1.64 1.46 2datA11 LEU 87 HG -0.21 0.05 0.11 -0.04 1.64 1.55 2datA11 LEU 87 HD13 -0.91 -0.01 -0.10 -0.04 0.93 -0.12 2datA11 LEU 87 HD23 -0.53 -0.02 -0.25 -0.04 0.89 0.05 2datA11 CYS 88 H -0.20 0.27 -0.70 -0.55 8.50 7.33 2datA11 CYS 88 HA -0.33 0.08 0.63 -0.75 4.58 4.20 2datA11 CYS 88 HB2 -0.16 0.11 0.05 -0.04 2.97 2.93 2datA11 CYS 88 HB3 -0.21 0.02 0.01 -0.04 2.97 2.75 2datA11 HIS 89 H -0.02 0.35 -0.03 -0.55 8.41 8.16 2datA11 HIS 89 HA -0.09 0.04 0.50 -0.75 4.63 4.33 2datA11 HIS 89 HB2 -0.09 0.06 0.17 -0.04 3.26 3.36 2datA11 HIS 89 HB3 -0.09 0.03 0.29 -0.04 3.20 3.39 2datA11 HIS 89 HD2 -0.05 -0.00 0.00 -0.04 6.97 6.87 2datA11 HIS 89 HE1 -0.02 0.02 -0.07 -0.04 7.75 7.65 2datA11 ASN 90 H 0.06 0.77 0.12 -0.55 8.53 8.92 2datA11 ASN 90 HA 0.11 0.02 0.35 -0.75 4.76 4.48 2datA11 ASN 90 HB2 -0.02 0.13 0.07 -0.04 2.88 3.02 2datA11 ASN 90 HB3 -0.06 -0.00 -0.04 -0.04 2.79 2.65 2datA11 ASN 90 HD21 -0.08 -0.05 0.03 -0.04 7.03 6.89 2datA11 ASN 90 HD22 -0.10 -0.06 -0.04 -0.04 7.74 7.50 2datA11 ALA 91 H 0.04 0.21 -0.76 -0.55 8.40 7.35 2datA11 ALA 91 HA 0.25 0.03 0.47 -0.75 4.34 4.34 2datA11 ALA 91 HB3 0.23 0.06 0.07 -0.04 1.41 1.72 2datA11 GLN 92 H -0.00 0.41 -0.18 -0.55 8.47 8.15 2datA11 GLN 92 HA 0.17 -0.01 0.38 -0.75 4.36 4.14 2datA11 GLN 92 HB2 -0.18 0.14 0.13 -0.04 2.15 2.20 2datA11 GLN 92 HB3 0.04 -0.07 0.03 -0.04 2.02 1.98 2datA11 GLN 92 HG2 -0.77 -0.09 0.01 -0.04 2.40 1.51 2datA11 GLN 92 HG3 -0.24 0.31 0.13 -0.04 2.39 2.55 2datA11 GLN 92 HE21 -0.21 -0.05 -0.05 -0.04 6.97 6.62 2datA11 GLN 92 HE22 -0.31 0.05 0.03 -0.04 7.69 7.42 2datA11 THR 93 H 0.09 0.25 -0.51 -0.55 8.28 7.56 2datA11 THR 93 HA 0.08 0.04 0.43 -0.75 4.39 4.19 2datA11 THR 93 HB 0.08 0.16 0.07 -0.04 4.32 4.60 2datA11 THR 93 HG23 0.08 -0.02 -0.10 -0.04 1.22 1.14 2datA11 PHE 94 H 0.27 0.17 -0.25 -0.55 8.34 7.97 2datA11 PHE 94 HA 0.06 0.10 0.76 -0.75 4.62 4.79 2datA11 PHE 94 HB2 0.12 0.05 0.11 -0.04 3.15 3.39 2datA11 PHE 94 HB3 0.19 -0.05 0.14 -0.04 3.06 3.30 2datA11 PHE 94 HD2 0.12 0.04 -0.01 -0.04 7.28 7.39 2datA11 PHE 94 HE2 0.09 -0.03 -0.03 -0.04 7.38 7.36 2datA11 PHE 94 HZ 0.12 -0.06 -0.03 -0.04 7.32 7.31 2datA11 ASN 95 H 0.28 0.40 0.18 -0.55 8.53 8.84 2datA11 ASN 95 HA 0.04 -0.06 0.36 -0.75 4.76 4.34 2datA11 ASN 95 HB2 0.26 0.22 0.07 -0.04 2.88 3.39 2datA11 ASN 95 HB3 0.20 -0.19 0.14 -0.04 2.79 2.89 2datA11 ASN 95 HD21 0.27 0.49 0.22 -0.04 7.03 7.97 2datA11 ASN 95 HD22 0.23 -0.03 0.06 -0.04 7.74 7.97 2datA11 LEU 96 H 0.04 -0.08 0.17 -0.55 8.37 7.96 2datA11 LEU 96 HA -0.08 0.29 0.73 -0.75 4.35 4.54 2datA11 LEU 96 HB2 -0.04 -0.12 0.14 -0.04 1.64 1.58 2datA11 LEU 96 HB3 -0.09 0.05 0.14 -0.04 1.64 1.70 2datA11 LEU 96 HG -0.08 0.08 0.06 -0.04 1.64 1.66 2datA11 LEU 96 HD13 -0.08 0.02 -0.04 -0.04 0.93 0.79 2datA11 LEU 96 HD23 -0.05 -0.01 0.04 -0.04 0.89 0.83 2datA11 GLU 97 H -0.22 0.14 0.15 -0.55 8.60 8.12 2datA11 GLU 97 HA -1.53 0.16 0.64 -0.75 4.29 2.81 2datA11 GLU 97 HB2 -0.23 0.01 0.09 -0.04 2.09 1.91 2datA11 GLU 97 HB3 -0.33 -0.03 0.08 -0.04 1.99 1.67 2datA11 GLU 97 HG2 -0.21 0.01 0.02 -0.04 2.34 2.12 2datA11 GLU 97 HG3 -0.57 0.07 -0.02 -0.04 2.34 1.78 2datA11 GLY 98 H -0.38 0.17 0.13 -0.55 8.43 7.80 2datA11 GLY 98 HA2 0.03 0.04 0.32 -0.51 4.01 3.88 2datA11 GLY 98 HA3 -0.05 0.05 0.33 -0.51 4.01 3.83 2datA11 SER 99 H -0.01 -0.04 -0.92 -0.55 8.46 6.94 2datA11 SER 99 HA 0.01 0.23 0.68 -0.75 4.49 4.66 2datA11 SER 99 HB2 -0.02 0.17 -0.19 -0.04 3.95 3.87 2datA11 SER 99 HB3 0.10 -0.25 -0.04 -0.04 3.93 3.70 2datA11 GLN 100 H 0.04 0.17 0.14 -0.55 8.47 8.28 2datA11 GLN 100 HA 0.06 0.15 0.40 -0.75 4.36 4.22 2datA11 GLN 100 HB2 0.03 0.06 0.15 -0.04 2.15 2.34 2datA11 GLN 100 HB3 0.03 -0.08 0.17 -0.04 2.02 2.11 2datA11 GLN 100 HG2 0.02 0.02 -0.01 -0.04 2.40 2.39 2datA11 GLN 100 HG3 0.04 0.01 -0.19 -0.04 2.39 2.21 2datA11 GLN 100 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.95 2datA11 GLN 100 HE22 0.03 0.03 0.01 -0.04 7.69 7.71 2datA11 ILE 101 H 0.07 0.08 -0.00 -0.55 8.25 7.85 2datA11 ILE 101 HA 0.09 0.13 0.46 -0.75 4.18 4.11 2datA11 ILE 101 HB 0.09 -0.06 0.12 -0.04 1.89 2.00 2datA11 ILE 101 HG12 -0.08 0.05 0.05 -0.04 1.49 1.47 2datA11 ILE 101 HG13 0.00 -0.07 0.06 -0.04 1.21 1.16 2datA11 ILE 101 HG23 0.14 0.02 -0.11 -0.04 0.93 0.95 2datA11 ILE 101 HD13 -0.06 0.03 0.04 -0.04 0.88 0.85 2datA11 TYR 102 H 0.22 0.01 -0.26 -0.55 8.29 7.71 2datA11 TYR 102 HA 0.09 0.10 0.27 -0.75 4.56 4.26 2datA11 TYR 102 HB2 0.04 0.20 0.09 -0.04 3.06 3.34 2datA11 TYR 102 HB3 0.03 -0.06 -0.02 -0.04 2.98 2.89 2datA11 TYR 102 HD2 0.02 0.02 -0.11 -0.04 7.15 7.04 2datA11 TYR 102 HE2 -0.01 0.12 -0.02 -0.04 6.85 6.90 2datA11 GLU 103 H 0.20 0.44 -0.37 -0.55 8.60 8.33 2datA11 GLU 103 HA 0.09 -0.01 0.32 -0.75 4.29 3.93 2datA11 GLU 103 HB2 0.10 0.19 0.07 -0.04 2.09 2.40 2datA11 GLU 103 HB3 0.08 -0.04 -0.00 -0.04 1.99 1.99 2datA11 GLU 103 HG2 0.10 -0.05 0.00 -0.04 2.34 2.34 2datA11 GLU 103 HG3 0.15 -0.03 -0.02 -0.04 2.34 2.40 2datA11 ASP 104 H 0.13 0.33 -0.40 -0.55 8.40 7.91 2datA11 ASP 104 HA 0.12 -0.03 0.40 -0.75 4.63 4.36 2datA11 ASP 104 HB2 0.38 0.11 0.22 -0.04 2.71 3.37 2datA11 ASP 104 HB3 0.32 -0.10 0.07 -0.04 2.70 2.95 2datA11 SER 105 H 0.13 0.45 -0.03 -0.55 8.46 8.46 2datA11 SER 105 HA -0.29 -0.04 0.32 -0.75 4.49 3.72 2datA11 SER 105 HB2 -0.24 0.03 0.12 -0.04 3.95 3.82 2datA11 SER 105 HB3 -0.07 -0.03 0.11 -0.04 3.93 3.89 2datA11 ILE 106 H -0.12 0.39 -0.43 -0.55 8.25 7.54 2datA11 ILE 106 HA -0.11 -0.00 0.39 -0.75 4.18 3.70 2datA11 ILE 106 HB -0.04 0.21 0.17 -0.04 1.89 2.20 2datA11 ILE 106 HG12 -0.05 -0.04 -0.00 -0.04 1.49 1.36 2datA11 ILE 106 HG13 -0.17 -0.03 -0.01 -0.04 1.21 0.97 2datA11 ILE 106 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.74 2datA11 ILE 106 HD13 -0.37 -0.02 -0.10 -0.04 0.88 0.35 2datA11 VAL 107 H -0.01 0.60 0.04 -0.55 8.24 8.32 2datA11 VAL 107 HA -0.02 -0.02 0.39 -0.75 4.13 3.72 2datA11 VAL 107 HB 0.05 0.07 0.18 -0.04 2.12 2.38 2datA11 VAL 107 HG13 0.06 -0.04 -0.15 -0.04 0.97 0.80 2datA11 VAL 107 HG23 0.06 0.02 0.01 -0.04 0.95 1.01 2datA11 LEU 108 H -0.04 0.74 -0.07 -0.55 8.37 8.46 2datA11 LEU 108 HA -0.11 -0.01 0.27 -0.75 4.35 3.74 2datA11 LEU 108 HB2 -0.11 0.23 0.08 -0.04 1.64 1.80 2datA11 LEU 108 HB3 0.01 -0.06 -0.08 -0.04 1.64 1.46 2datA11 LEU 108 HG 0.03 0.09 -0.11 -0.04 1.64 1.61 2datA11 LEU 108 HD13 -0.33 -0.01 -0.19 -0.04 0.93 0.35 2datA11 LEU 108 HD23 0.12 -0.04 -0.11 -0.04 0.89 0.81 2datA11 GLN 109 H -0.08 0.46 -0.28 -0.55 8.47 8.02 2datA11 GLN 109 HA -0.03 -0.06 0.36 -0.75 4.36 3.88 2datA11 GLN 109 HB2 -0.06 0.29 0.19 -0.04 2.15 2.53 2datA11 GLN 109 HB3 -0.04 -0.06 0.02 -0.04 2.02 1.90 2datA11 GLN 109 HG2 -0.13 -0.11 0.05 -0.04 2.40 2.17 2datA11 GLN 109 HG3 -0.12 0.12 0.09 -0.04 2.39 2.44 2datA11 GLN 109 HE21 -0.10 0.15 0.07 -0.04 6.97 7.05 2datA11 GLN 109 HE22 -0.09 -0.04 -0.01 -0.04 7.69 7.51 2datA11 SER 110 H -0.05 0.41 -0.03 -0.55 8.46 8.25 2datA11 SER 110 HA -0.01 -0.06 0.38 -0.75 4.49 4.04 2datA11 SER 110 HB2 -0.02 -0.03 0.14 -0.04 3.95 4.00 2datA11 SER 110 HB3 -0.07 0.18 0.14 -0.04 3.93 4.15 2datA11 VAL 111 H -0.14 0.51 -0.62 -0.55 8.24 7.43 2datA11 VAL 111 HA -0.20 0.04 0.54 -0.75 4.13 3.76 2datA11 VAL 111 HB -0.25 0.11 0.11 -0.04 2.12 2.04 2datA11 VAL 111 HG13 -0.29 -0.01 -0.07 -0.04 0.97 0.55 2datA11 VAL 111 HG23 -1.16 0.01 -0.21 -0.04 0.95 -0.46 2datA11 PHE 112 H 0.08 0.55 0.11 -0.55 8.34 8.53 2datA11 PHE 112 HA -0.04 0.02 0.42 -0.75 4.62 4.27 2datA11 PHE 112 HB2 -0.02 -0.04 0.05 -0.04 3.15 3.09 2datA11 PHE 112 HB3 -0.05 0.12 0.23 -0.04 3.06 3.31 2datA11 PHE 112 HD2 -0.02 0.02 -0.12 -0.04 7.28 7.12 2datA11 PHE 112 HE2 -0.04 -0.02 -0.09 -0.04 7.38 7.19 2datA11 PHE 112 HZ -0.06 -0.09 -0.04 -0.04 7.32 7.09 2datA11 LYS 113 H 0.17 0.50 -0.03 -0.55 8.42 8.50 2datA11 LYS 113 HA -0.04 -0.01 0.38 -0.75 4.32 3.90 2datA11 LYS 113 HB2 0.04 0.08 0.11 -0.04 1.87 2.06 2datA11 LYS 113 HB3 0.02 0.01 -0.04 -0.04 1.79 1.74 2datA11 LYS 113 HG2 0.06 -0.00 -0.01 -0.04 1.46 1.47 2datA11 LYS 113 HG3 0.17 -0.05 0.01 -0.04 1.46 1.56 2datA11 LYS 113 HD2 0.30 -0.05 0.02 -0.04 1.69 1.91 2datA11 LYS 113 HD3 0.08 0.08 -0.13 -0.04 1.68 1.66 2datA11 LYS 113 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 2datA11 LYS 113 HE3 0.03 0.01 -0.04 -0.04 2.99 2.96 2datA11 SER 114 H -0.03 0.35 -0.13 -0.55 8.46 8.11 2datA11 SER 114 HA -0.03 -0.08 0.35 -0.75 4.49 3.97 2datA11 SER 114 HB2 -0.02 0.09 0.20 -0.04 3.95 4.18 2datA11 SER 114 HB3 -0.03 0.11 0.10 -0.04 3.93 4.07 2datA11 ALA 115 H -0.10 0.31 -0.51 -0.55 8.40 7.55 2datA11 ALA 115 HA -0.06 0.27 0.34 -0.75 4.34 4.14 2datA11 ALA 115 HB3 -0.15 -0.00 0.17 -0.04 1.41 1.38 2datA11 ARG 116 H -0.28 0.35 -0.08 -0.55 8.46 7.90 2datA11 ARG 116 HA -0.15 -0.06 0.29 -0.75 4.34 3.66 2datA11 ARG 116 HB2 -0.17 0.26 0.19 -0.04 1.90 2.14 2datA11 ARG 116 HB3 -0.10 -0.07 -0.03 -0.04 1.80 1.56 2datA11 ARG 116 HG2 -0.15 -0.09 0.04 -0.04 1.67 1.43 2datA11 ARG 116 HG3 -0.39 0.01 0.08 -0.04 1.67 1.33 2datA11 ARG 116 HD2 -0.27 -0.11 -0.01 -0.04 3.22 2.79 2datA11 ARG 116 HD3 -0.22 0.09 0.06 -0.04 3.22 3.10 2datA11 GLN 117 H -0.07 0.22 -0.30 -0.55 8.47 7.77 2datA11 GLN 117 HA -0.04 -0.02 0.54 -0.75 4.36 4.09 2datA11 GLN 117 HB2 -0.03 0.03 0.19 -0.04 2.15 2.30 2datA11 GLN 117 HB3 -0.02 -0.06 0.03 -0.04 2.02 1.93 2datA11 GLN 117 HG2 -0.04 -0.03 -0.00 -0.04 2.40 2.29 2datA11 GLN 117 HG3 -0.02 -0.04 0.01 -0.04 2.39 2.29 2datA11 GLN 117 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 2datA11 GLN 117 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 2datA11 SER 118 H -0.03 0.43 0.16 -0.55 8.46 8.47 2datA11 SER 118 HA -0.02 0.03 0.85 -0.75 4.49 4.60 2datA11 SER 118 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.04 2datA11 SER 118 HB3 -0.00 0.00 -0.05 -0.04 3.93 3.84 2datA11 GLY 119 H -0.02 0.09 0.08 -0.55 8.43 8.03 2datA11 GLY 119 HA2 -0.02 0.14 0.83 -0.51 4.01 4.45 2datA11 GLY 119 HA3 -0.02 0.01 0.37 -0.51 4.01 3.86 2datA11 PRO 120 HA 0.00 0.04 0.48 -0.51 4.44 4.45 2datA11 PRO 120 HB2 -0.00 0.01 -0.04 -0.04 2.28 2.21 2datA11 PRO 120 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 2datA11 PRO 120 HG2 -0.01 0.01 0.11 -0.04 2.03 2.10 2datA11 PRO 120 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 2datA11 PRO 120 HD2 -0.01 0.07 0.25 -0.04 3.68 3.96 2datA11 PRO 120 HD3 -0.01 0.15 0.19 -0.04 3.65 3.94 2datA11 SER 121 H 0.00 0.20 0.22 -0.55 8.46 8.33 2datA11 SER 121 HA -0.00 0.17 0.77 -0.75 4.49 4.67 2datA11 SER 121 HB2 0.00 -0.02 -0.03 -0.04 3.95 3.86 2datA11 SER 121 HB3 0.00 -0.05 -0.02 -0.04 3.93 3.82 2datA11 SER 122 H -0.00 0.25 0.09 -0.55 8.46 8.25 2datA11 SER 122 HA -0.00 0.12 0.89 -0.75 4.49 4.75 2datA11 SER 122 HB2 -0.00 0.05 -0.13 -0.04 3.95 3.82 2datA11 SER 122 HB3 -0.00 0.01 0.10 -0.04 3.93 4.00 2datA11 GLY 123 H -0.01 0.15 0.02 -0.55 8.43 8.04 2datA11 GLY 123 HA2 -0.00 0.16 0.38 -0.51 4.01 4.04 2datA11 GLY 123 HA3 -0.00 0.08 0.14 -0.51 4.01 3.72