============================================================================= 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 -10.533 -14.929 4.351 -99.200 -91.000 PHE 40 1.000 0.706 -16.792 4.643 -99.200 -91.000 TYR 52 0.840 11.765 -17.272 3.522 -99.200 -91.000 TYR 53 0.840 15.968 -14.405 5.106 -99.200 -91.000 PHE 62 1.000 0.040 -10.441 5.941 -99.200 -91.000 HIS 72 0.900 2.903 9.514 8.128 -99.200 -91.000 TYR 74 0.840 3.605 0.292 1.880 -99.200 -91.000 HIS 89 0.900 5.954 -15.502 -6.530 -99.200 -91.000 PHE 94 1.000 10.930 -22.518 1.993 -99.200 -91.000 TYR 102 0.840 -0.404 -23.490 -4.111 -99.200 -91.000 PHE 112 1.000 -4.330 -6.172 -1.730 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2datA1 GLY 1 HA2 0.00 -0.03 0.15 -0.51 4.01 3.62 2datA1 GLY 1 HA3 0.00 -0.04 0.15 -0.51 4.01 3.61 2datA1 SER 2 H 0.00 0.17 0.11 -0.55 8.46 8.20 2datA1 SER 2 HA 0.01 0.16 0.84 -0.75 4.49 4.75 2datA1 SER 2 HB2 0.01 0.01 0.01 -0.04 3.95 3.94 2datA1 SER 2 HB3 0.01 0.06 -0.13 -0.04 3.93 3.82 2datA1 SER 3 H 0.01 0.27 0.19 -0.55 8.46 8.39 2datA1 SER 3 HA 0.01 0.14 0.71 -0.75 4.49 4.60 2datA1 SER 3 HB2 0.01 0.01 -0.06 -0.04 3.95 3.86 2datA1 SER 3 HB3 0.01 -0.06 0.03 -0.04 3.93 3.87 2datA1 GLY 4 H 0.01 0.07 0.07 -0.55 8.43 8.03 2datA1 GLY 4 HA2 0.01 -0.00 0.37 -0.51 4.01 3.87 2datA1 GLY 4 HA3 0.01 0.17 0.75 -0.51 4.01 4.44 2datA1 SER 5 H 0.01 0.03 0.17 -0.55 8.46 8.12 2datA1 SER 5 HA 0.01 0.07 0.38 -0.75 4.49 4.19 2datA1 SER 5 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 2datA1 SER 5 HB3 -0.00 0.04 0.09 -0.04 3.93 4.02 2datA1 SER 6 H 0.00 0.10 0.11 -0.55 8.46 8.12 2datA1 SER 6 HA 0.01 0.24 0.69 -0.75 4.49 4.68 2datA1 SER 6 HB2 0.01 0.10 0.15 -0.04 3.95 4.17 2datA1 SER 6 HB3 0.02 0.07 0.11 -0.04 3.93 4.08 2datA1 GLY 7 H -0.01 0.23 -0.57 -0.55 8.43 7.54 2datA1 GLY 7 HA2 -0.02 0.00 0.30 -0.51 4.01 3.78 2datA1 GLY 7 HA3 -0.02 -0.06 0.31 -0.51 4.01 3.73 2datA1 SER 8 H -0.02 0.02 0.03 -0.55 8.46 7.95 2datA1 SER 8 HA -0.07 0.17 0.68 -0.75 4.49 4.53 2datA1 SER 8 HB2 -0.02 -0.08 0.07 -0.04 3.95 3.88 2datA1 SER 8 HB3 -0.03 0.11 -0.04 -0.04 3.93 3.93 2datA1 PRO 9 HA -0.37 0.08 0.44 -0.51 4.44 4.07 2datA1 PRO 9 HB2 -0.22 0.09 0.00 -0.04 2.28 2.11 2datA1 PRO 9 HB3 -0.98 0.04 0.10 -0.04 2.02 1.14 2datA1 PRO 9 HG2 -0.08 -0.01 0.10 -0.04 2.03 2.01 2datA1 PRO 9 HG3 -0.15 0.01 0.09 -0.04 2.03 1.95 2datA1 PRO 9 HD2 -0.08 0.00 0.22 -0.04 3.68 3.78 2datA1 PRO 9 HD3 -0.14 0.22 0.23 -0.04 3.65 3.92 2datA1 ASN 10 H 0.18 0.13 0.18 -0.55 8.53 8.47 2datA1 ASN 10 HA 0.06 0.05 0.37 -0.75 4.76 4.48 2datA1 ASN 10 HB2 0.15 -0.04 0.07 -0.04 2.88 3.01 2datA1 ASN 10 HB3 0.09 -0.09 0.11 -0.04 2.79 2.86 2datA1 ASN 10 HD21 0.11 -0.17 -0.03 -0.04 7.03 6.90 2datA1 ASN 10 HD22 0.12 0.35 -0.08 -0.04 7.74 8.09 2datA1 PRO 11 HA 0.03 0.23 0.50 -0.51 4.44 4.69 2datA1 PRO 11 HB2 0.02 -0.19 0.14 -0.04 2.28 2.21 2datA1 PRO 11 HB3 0.02 0.13 0.17 -0.04 2.02 2.30 2datA1 PRO 11 HG2 0.03 -0.23 0.12 -0.04 2.03 1.90 2datA1 PRO 11 HG3 0.02 0.11 0.11 -0.04 2.03 2.24 2datA1 PRO 11 HD2 0.05 0.07 0.26 -0.04 3.68 4.01 2datA1 PRO 11 HD3 0.03 0.23 0.19 -0.04 3.65 4.06 2datA1 PRO 12 HA 0.03 0.13 0.43 -0.51 4.44 4.52 2datA1 PRO 12 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 2datA1 PRO 12 HB3 0.02 0.09 0.12 -0.04 2.02 2.21 2datA1 PRO 12 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 2datA1 PRO 12 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 2datA1 PRO 12 HD2 0.02 0.07 0.27 -0.04 3.68 4.00 2datA1 PRO 12 HD3 0.02 0.25 0.23 -0.04 3.65 4.11 2datA1 LYS 13 H 0.02 0.12 -0.21 -0.55 8.42 7.79 2datA1 LYS 13 HA 0.01 0.15 0.50 -0.75 4.32 4.22 2datA1 LYS 13 HB2 0.01 -0.03 0.08 -0.04 1.87 1.88 2datA1 LYS 13 HB3 0.01 0.05 -0.01 -0.04 1.79 1.79 2datA1 LYS 13 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 2datA1 LYS 13 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 2datA1 LYS 13 HD2 0.00 0.02 0.02 -0.04 1.69 1.68 2datA1 LYS 13 HD3 0.00 0.01 0.03 -0.04 1.68 1.69 2datA1 LYS 13 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 2datA1 LYS 13 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 2datA1 LEU 14 H 0.02 0.09 -0.28 -0.55 8.37 7.65 2datA1 LEU 14 HA 0.02 0.12 0.58 -0.75 4.35 4.31 2datA1 LEU 14 HB2 0.03 -0.00 0.08 -0.04 1.64 1.70 2datA1 LEU 14 HB3 0.04 0.07 0.14 -0.04 1.64 1.85 2datA1 LEU 14 HG 0.03 -0.11 -0.05 -0.04 1.64 1.48 2datA1 LEU 14 HD13 0.04 0.03 0.03 -0.04 0.93 0.99 2datA1 LEU 14 HD23 0.07 0.01 -0.32 -0.04 0.89 0.61 2datA1 THR 15 H 0.04 0.52 -0.01 -0.55 8.28 8.28 2datA1 THR 15 HA 0.05 0.02 0.30 -0.75 4.39 4.00 2datA1 THR 15 HB 0.03 -0.03 0.04 -0.04 4.32 4.32 2datA1 THR 15 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 2datA1 LYS 16 H 0.02 0.28 -0.42 -0.55 8.42 7.75 2datA1 LYS 16 HA 0.01 -0.01 0.34 -0.75 4.32 3.91 2datA1 LYS 16 HB2 0.01 0.16 0.16 -0.04 1.87 2.16 2datA1 LYS 16 HB3 0.01 0.04 0.06 -0.04 1.79 1.85 2datA1 LYS 16 HG2 -0.00 -0.01 -0.15 -0.04 1.46 1.25 2datA1 LYS 16 HG3 0.00 -0.05 0.03 -0.04 1.46 1.40 2datA1 LYS 16 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 2datA1 LYS 16 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2datA1 LYS 16 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2datA1 LYS 16 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 2datA1 GLN 17 H 0.01 0.28 -0.36 -0.55 8.47 7.85 2datA1 GLN 17 HA -0.02 0.02 0.35 -0.75 4.36 3.96 2datA1 GLN 17 HB2 -0.01 0.09 0.21 -0.04 2.15 2.40 2datA1 GLN 17 HB3 -0.00 0.12 0.21 -0.04 2.02 2.31 2datA1 GLN 17 HG2 -0.03 -0.07 -0.20 -0.04 2.40 2.06 2datA1 GLN 17 HG3 -0.04 0.06 0.05 -0.04 2.39 2.41 2datA1 GLN 17 HE21 -0.03 0.08 0.06 -0.04 6.97 7.04 2datA1 GLN 17 HE22 -0.02 -0.06 0.04 -0.04 7.69 7.61 2datA1 MET 18 H 0.02 0.46 -0.20 -0.55 8.47 8.19 2datA1 MET 18 HA 0.02 -0.04 0.37 -0.75 4.52 4.11 2datA1 MET 18 HB2 0.05 0.22 0.16 -0.04 2.15 2.54 2datA1 MET 18 HB3 0.08 -0.06 -0.00 -0.04 2.03 2.00 2datA1 MET 18 HG2 0.02 -0.07 0.02 -0.04 2.63 2.55 2datA1 MET 18 HG3 0.04 0.08 -0.07 -0.04 2.56 2.57 2datA1 MET 18 HE3 0.14 -0.00 -0.26 -0.04 2.10 1.93 2datA1 ASN 19 H 0.02 0.53 -0.09 -0.55 8.53 8.46 2datA1 ASN 19 HA 0.03 -0.09 0.37 -0.75 4.76 4.32 2datA1 ASN 19 HB2 0.01 0.15 0.19 -0.04 2.88 3.19 2datA1 ASN 19 HB3 0.01 -0.03 -0.02 -0.04 2.79 2.70 2datA1 ASN 19 HD21 0.01 0.08 -0.19 -0.04 7.03 6.89 2datA1 ASN 19 HD22 0.01 -0.04 -0.09 -0.04 7.74 7.58 2datA1 ALA 20 H -0.00 0.72 -0.04 -0.55 8.40 8.54 2datA1 ALA 20 HA -0.01 -0.05 0.29 -0.75 4.34 3.82 2datA1 ALA 20 HB3 -0.02 0.05 0.06 -0.04 1.41 1.45 2datA1 ILE 21 H -0.03 0.49 -0.17 -0.55 8.25 7.98 2datA1 ILE 21 HA -0.08 0.04 0.32 -0.75 4.18 3.71 2datA1 ILE 21 HB -0.01 0.02 0.21 -0.04 1.89 2.07 2datA1 ILE 21 HG12 -0.25 -0.02 -0.10 -0.04 1.49 1.09 2datA1 ILE 21 HG13 -0.10 0.21 0.05 -0.04 1.21 1.33 2datA1 ILE 21 HG23 -0.31 -0.02 -0.01 -0.04 0.93 0.54 2datA1 ILE 21 HD13 -0.20 -0.05 -0.05 -0.04 0.88 0.54 2datA1 ILE 22 H 0.06 0.43 0.06 -0.55 8.25 8.25 2datA1 ILE 22 HA 0.06 -0.05 0.43 -0.75 4.18 3.87 2datA1 ILE 22 HB 0.04 0.12 0.19 -0.04 1.89 2.21 2datA1 ILE 22 HG12 0.16 0.06 0.11 -0.04 1.49 1.77 2datA1 ILE 22 HG13 0.13 -0.03 0.00 -0.04 1.21 1.27 2datA1 ILE 22 HG23 -0.05 -0.03 -0.11 -0.04 0.93 0.70 2datA1 ILE 22 HD13 0.18 -0.02 0.04 -0.04 0.88 1.03 2datA1 ASP 23 H 0.00 0.61 0.06 -0.55 8.40 8.52 2datA1 ASP 23 HA -0.03 -0.10 0.31 -0.75 4.63 4.05 2datA1 ASP 23 HB2 -0.01 -0.09 0.02 -0.04 2.71 2.59 2datA1 ASP 23 HB3 -0.01 0.18 -0.05 -0.04 2.70 2.79 2datA1 THR 24 H -0.01 0.53 -0.71 -0.55 8.28 7.54 2datA1 THR 24 HA 0.02 -0.01 0.62 -0.75 4.39 4.27 2datA1 THR 24 HB -0.00 0.23 0.24 -0.04 4.32 4.75 2datA1 THR 24 HG23 0.04 -0.04 -0.03 -0.04 1.22 1.16 2datA1 VAL 25 H 0.00 0.64 0.31 -0.55 8.24 8.64 2datA1 VAL 25 HA 0.01 0.00 0.45 -0.75 4.13 3.84 2datA1 VAL 25 HB -0.00 -0.04 0.22 -0.04 2.12 2.26 2datA1 VAL 25 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 2datA1 VAL 25 HG23 0.13 0.02 -0.09 -0.04 0.95 0.97 2datA1 ILE 26 H -0.15 0.69 0.02 -0.55 8.25 8.26 2datA1 ILE 26 HA -0.28 -0.04 0.42 -0.75 4.18 3.52 2datA1 ILE 26 HB -0.19 0.08 -0.08 -0.04 1.89 1.67 2datA1 ILE 26 HG12 -1.53 -0.02 -0.01 -0.04 1.49 -0.11 2datA1 ILE 26 HG13 -0.60 0.01 -0.00 -0.04 1.21 0.57 2datA1 ILE 26 HG23 -0.16 -0.03 -0.11 -0.04 0.93 0.59 2datA1 ILE 26 HD13 -0.29 -0.02 -0.08 -0.04 0.88 0.45 2datA1 ASN 27 H -0.03 0.26 -0.52 -0.55 8.53 7.69 2datA1 ASN 27 HA -0.01 -0.01 0.54 -0.75 4.76 4.53 2datA1 ASN 27 HB2 0.01 0.18 0.24 -0.04 2.88 3.27 2datA1 ASN 27 HB3 -0.00 -0.12 0.07 -0.04 2.79 2.69 2datA1 ASN 27 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 2datA1 ASN 27 HD22 -0.01 -0.18 0.03 -0.04 7.74 7.54 2datA1 TYR 28 H 0.12 0.29 -0.34 -0.55 8.29 7.81 2datA1 TYR 28 HA -0.01 -0.06 0.42 -0.75 4.56 4.16 2datA1 TYR 28 HB2 -0.01 0.08 0.15 -0.04 3.06 3.23 2datA1 TYR 28 HB3 -0.01 0.19 0.23 -0.04 2.98 3.35 2datA1 TYR 28 HD2 0.00 -0.04 -0.24 -0.04 7.15 6.83 2datA1 TYR 28 HE2 0.01 -0.09 -0.17 -0.04 6.85 6.56 2datA1 LYS 29 H -0.55 0.18 0.23 -0.55 8.42 7.72 2datA1 LYS 29 HA -0.07 0.02 0.93 -0.75 4.32 4.45 2datA1 LYS 29 HB2 -0.08 -0.10 -0.10 -0.04 1.87 1.54 2datA1 LYS 29 HB3 -0.08 0.14 -0.08 -0.04 1.79 1.73 2datA1 LYS 29 HG2 -0.10 0.00 -0.04 -0.04 1.46 1.28 2datA1 LYS 29 HG3 -0.24 -0.03 0.09 -0.04 1.46 1.24 2datA1 LYS 29 HD2 -0.18 0.00 -0.51 -0.04 1.69 0.97 2datA1 LYS 29 HD3 -0.09 0.07 -0.29 -0.04 1.68 1.34 2datA1 LYS 29 HE2 -0.09 -0.03 -0.06 -0.04 2.99 2.77 2datA1 LYS 29 HE3 -0.07 0.02 -0.10 -0.04 2.99 2.80 2datA1 ASP 30 H -0.03 0.05 0.12 -0.55 8.40 7.99 2datA1 ASP 30 HA -0.10 0.24 0.96 -0.75 4.63 4.98 2datA1 ASP 30 HB2 0.21 -0.02 -0.04 -0.04 2.71 2.82 2datA1 ASP 30 HB3 0.08 -0.04 0.08 -0.04 2.70 2.78 2datA1 SER 31 H 0.01 0.11 0.15 -0.55 8.46 8.18 2datA1 SER 31 HA 0.01 0.15 0.46 -0.75 4.49 4.36 2datA1 SER 31 HB2 0.03 0.07 0.16 -0.04 3.95 4.17 2datA1 SER 31 HB3 0.01 -0.08 0.10 -0.04 3.93 3.92 2datA1 SER 32 H -0.00 0.14 0.10 -0.55 8.46 8.16 2datA1 SER 32 HA -0.02 0.22 0.50 -0.75 4.49 4.44 2datA1 SER 32 HB2 -0.00 -0.04 0.19 -0.04 3.95 4.05 2datA1 SER 32 HB3 -0.01 0.03 0.25 -0.04 3.93 4.16 2datA1 GLY 33 H -0.02 0.54 -0.78 -0.55 8.43 7.63 2datA1 GLY 33 HA2 -0.02 0.07 0.25 -0.51 4.01 3.80 2datA1 GLY 33 HA3 -0.01 0.23 0.82 -0.51 4.01 4.54 2datA1 ARG 34 H 0.00 0.03 -0.33 -0.55 8.46 7.62 2datA1 ARG 34 HA 0.01 0.09 0.50 -0.75 4.34 4.19 2datA1 ARG 34 HB2 0.01 -0.00 0.07 -0.04 1.90 1.94 2datA1 ARG 34 HB3 0.02 -0.09 0.17 -0.04 1.80 1.87 2datA1 ARG 34 HG2 0.03 0.14 -0.05 -0.04 1.67 1.74 2datA1 ARG 34 HG3 0.02 0.01 0.03 -0.04 1.67 1.69 2datA1 ARG 34 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2datA1 ARG 34 HD3 0.02 -0.05 0.02 -0.04 3.22 3.17 2datA1 GLN 35 H 0.02 0.21 0.28 -0.55 8.47 8.44 2datA1 GLN 35 HA 0.04 0.04 0.48 -0.75 4.36 4.17 2datA1 GLN 35 HB2 0.03 0.12 0.16 -0.04 2.15 2.41 2datA1 GLN 35 HB3 0.06 -0.13 0.01 -0.04 2.02 1.91 2datA1 GLN 35 HG2 0.08 -0.30 0.16 -0.04 2.40 2.30 2datA1 GLN 35 HG3 0.04 0.15 0.04 -0.04 2.39 2.58 2datA1 GLN 35 HE21 0.00 -0.08 0.06 -0.04 6.97 6.91 2datA1 GLN 35 HE22 0.00 0.09 -0.04 -0.04 7.69 7.70 2datA1 LEU 36 H 0.14 0.29 0.25 -0.55 8.37 8.50 2datA1 LEU 36 HA 0.17 0.21 0.91 -0.75 4.35 4.88 2datA1 LEU 36 HB2 0.24 0.09 0.05 -0.04 1.64 1.97 2datA1 LEU 36 HB3 0.27 -0.01 0.07 -0.04 1.64 1.94 2datA1 LEU 36 HG 0.15 -0.02 -0.07 -0.04 1.64 1.65 2datA1 LEU 36 HD13 0.29 0.03 0.03 -0.04 0.93 1.24 2datA1 LEU 36 HD23 0.18 0.01 0.00 -0.04 0.89 1.04 2datA1 SER 37 H 0.19 0.25 0.17 -0.55 8.46 8.52 2datA1 SER 37 HA 0.57 0.08 0.28 -0.75 4.49 4.68 2datA1 SER 37 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.92 2datA1 SER 37 HB3 0.02 0.16 0.20 -0.04 3.93 4.27 2datA1 GLU 38 H 0.15 -0.00 -1.04 -0.55 8.60 7.17 2datA1 GLU 38 HA 0.09 0.05 0.32 -0.75 4.29 4.00 2datA1 GLU 38 HB2 0.06 0.09 -0.07 -0.04 2.09 2.13 2datA1 GLU 38 HB3 0.03 0.02 -0.05 -0.04 1.99 1.94 2datA1 GLU 38 HG2 0.04 0.02 -0.00 -0.04 2.34 2.35 2datA1 GLU 38 HG3 0.06 -0.05 -0.08 -0.04 2.34 2.22 2datA1 VAL 39 H 0.02 0.43 -0.09 -0.55 8.24 8.05 2datA1 VAL 39 HA -0.12 0.08 0.51 -0.75 4.13 3.84 2datA1 VAL 39 HB -0.28 -0.02 0.17 -0.04 2.12 1.95 2datA1 VAL 39 HG13 -0.07 -0.00 0.05 -0.04 0.97 0.91 2datA1 VAL 39 HG23 -0.87 0.06 -0.10 -0.04 0.95 -0.00 2datA1 PHE 40 H 0.18 0.35 -0.99 -0.55 8.34 7.33 2datA1 PHE 40 HA -0.01 0.23 0.82 -0.75 4.62 4.90 2datA1 PHE 40 HB2 0.39 -0.01 0.06 -0.04 3.15 3.55 2datA1 PHE 40 HB3 -0.15 -0.04 0.12 -0.04 3.06 2.95 2datA1 PHE 40 HD2 0.03 0.05 -0.18 -0.04 7.28 7.15 2datA1 PHE 40 HE2 0.02 -0.03 -0.05 -0.04 7.38 7.27 2datA1 PHE 40 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 2datA1 ILE 41 H 0.12 0.32 -0.11 -0.55 8.25 8.04 2datA1 ILE 41 HA 0.27 -0.04 0.70 -0.75 4.18 4.35 2datA1 ILE 41 HB 0.07 -0.00 0.27 -0.04 1.89 2.19 2datA1 ILE 41 HG12 0.14 0.19 0.24 -0.04 1.49 2.02 2datA1 ILE 41 HG13 0.08 -0.06 0.03 -0.04 1.21 1.22 2datA1 ILE 41 HG23 0.08 -0.03 -0.06 -0.04 0.93 0.88 2datA1 ILE 41 HD13 0.18 -0.01 -0.13 -0.04 0.88 0.88 2datA1 GLN 42 H 0.04 0.19 0.13 -0.55 8.47 8.27 2datA1 GLN 42 HA 0.03 0.11 0.89 -0.75 4.36 4.64 2datA1 GLN 42 HB2 0.00 0.02 0.01 -0.04 2.15 2.15 2datA1 GLN 42 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 2datA1 GLN 42 HG2 0.03 0.02 -0.04 -0.04 2.40 2.37 2datA1 GLN 42 HG3 0.04 -0.13 -0.16 -0.04 2.39 2.10 2datA1 GLN 42 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2datA1 GLN 42 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 2datA1 LEU 43 H 0.01 0.10 0.11 -0.55 8.37 8.04 2datA1 LEU 43 HA -0.13 0.25 0.87 -0.75 4.35 4.58 2datA1 LEU 43 HB2 0.02 -0.10 -0.02 -0.04 1.64 1.50 2datA1 LEU 43 HB3 -0.08 0.15 -0.04 -0.04 1.64 1.64 2datA1 LEU 43 HG -0.03 -0.06 -0.35 -0.04 1.64 1.16 2datA1 LEU 43 HD13 0.07 -0.02 -0.35 -0.04 0.93 0.59 2datA1 LEU 43 HD23 -0.29 0.02 -0.01 -0.04 0.89 0.57 2datA1 PRO 44 HA -0.03 -0.03 0.45 -0.51 4.44 4.32 2datA1 PRO 44 HB2 -0.05 0.07 0.03 -0.04 2.28 2.29 2datA1 PRO 44 HB3 -0.10 -0.01 0.10 -0.04 2.02 1.97 2datA1 PRO 44 HG2 -0.52 0.10 0.10 -0.04 2.03 1.67 2datA1 PRO 44 HG3 -0.48 0.02 0.09 -0.04 2.03 1.62 2datA1 PRO 44 HD2 -0.53 0.12 0.19 -0.04 3.68 3.43 2datA1 PRO 44 HD3 -0.31 0.16 0.18 -0.04 3.65 3.64 2datA1 SER 45 H 0.04 0.03 0.17 -0.55 8.46 8.15 2datA1 SER 45 HA 0.10 0.17 0.37 -0.75 4.49 4.38 2datA1 SER 45 HB2 0.03 0.09 0.18 -0.04 3.95 4.21 2datA1 SER 45 HB3 0.03 -0.25 0.06 -0.04 3.93 3.73 2datA1 ARG 46 H -0.04 0.12 0.14 -0.55 8.46 8.13 2datA1 ARG 46 HA 0.01 0.26 0.42 -0.75 4.34 4.28 2datA1 ARG 46 HB2 -0.18 -0.07 0.10 -0.04 1.90 1.72 2datA1 ARG 46 HB3 -0.19 0.04 -0.01 -0.04 1.80 1.60 2datA1 ARG 46 HG2 -0.55 0.03 0.02 -0.04 1.67 1.13 2datA1 ARG 46 HG3 -1.58 0.09 0.02 -0.04 1.67 0.16 2datA1 ARG 46 HD2 -0.67 0.07 -0.01 -0.04 3.22 2.57 2datA1 ARG 46 HD3 -0.44 -0.02 -0.04 -0.04 3.22 2.67 2datA1 LYS 47 H -0.00 -0.05 -0.12 -0.55 8.42 7.69 2datA1 LYS 47 HA 0.01 0.17 0.48 -0.75 4.32 4.23 2datA1 LYS 47 HB2 -0.01 0.01 0.06 -0.04 1.87 1.89 2datA1 LYS 47 HB3 0.01 -0.11 0.09 -0.04 1.79 1.73 2datA1 LYS 47 HG2 0.01 0.06 -0.25 -0.04 1.46 1.24 2datA1 LYS 47 HG3 0.00 0.03 -0.01 -0.04 1.46 1.44 2datA1 LYS 47 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2datA1 LYS 47 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.57 2datA1 LYS 47 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 2datA1 LYS 47 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2datA1 GLU 48 H 0.03 -0.06 -0.15 -0.55 8.60 7.87 2datA1 GLU 48 HA 0.03 0.07 0.34 -0.75 4.29 3.98 2datA1 GLU 48 HB2 0.03 -0.06 0.07 -0.04 2.09 2.09 2datA1 GLU 48 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 2datA1 GLU 48 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 2datA1 GLU 48 HG3 0.02 -0.11 0.08 -0.04 2.34 2.28 2datA1 LEU 49 H 0.08 0.21 -0.34 -0.55 8.37 7.77 2datA1 LEU 49 HA 0.08 0.21 0.87 -0.75 4.35 4.76 2datA1 LEU 49 HB2 0.05 -0.00 -0.08 -0.04 1.64 1.57 2datA1 LEU 49 HB3 0.02 0.05 0.11 -0.04 1.64 1.79 2datA1 LEU 49 HG 0.09 -0.19 -0.05 -0.04 1.64 1.45 2datA1 LEU 49 HD13 0.18 0.01 -0.00 -0.04 0.93 1.08 2datA1 LEU 49 HD23 -0.00 0.01 0.01 -0.04 0.89 0.88 2datA1 PRO 50 HA 0.20 0.11 0.52 -0.51 4.44 4.76 2datA1 PRO 50 HB2 0.06 -0.04 -0.01 -0.04 2.28 2.26 2datA1 PRO 50 HB3 0.05 0.27 0.18 -0.04 2.02 2.47 2datA1 PRO 50 HG2 0.07 -0.15 0.13 -0.04 2.03 2.04 2datA1 PRO 50 HG3 0.04 0.09 0.08 -0.04 2.03 2.21 2datA1 PRO 50 HD2 0.08 0.07 0.12 -0.04 3.68 3.91 2datA1 PRO 50 HD3 0.06 0.45 -0.47 -0.04 3.65 3.66 2datA1 GLU 51 H 0.10 0.21 -0.00 -0.55 8.60 8.37 2datA1 GLU 51 HA 0.07 0.07 0.34 -0.75 4.29 4.02 2datA1 GLU 51 HB2 0.13 0.04 -0.01 -0.04 2.09 2.21 2datA1 GLU 51 HB3 0.09 0.04 0.11 -0.04 1.99 2.19 2datA1 GLU 51 HG2 0.12 0.04 0.05 -0.04 2.34 2.50 2datA1 GLU 51 HG3 0.16 -0.12 -0.08 -0.04 2.34 2.27 2datA1 TYR 52 H 0.13 0.10 -0.67 -0.55 8.29 7.30 2datA1 TYR 52 HA -0.49 -0.00 0.34 -0.75 4.56 3.65 2datA1 TYR 52 HB2 -0.44 -0.08 0.06 -0.04 3.06 2.56 2datA1 TYR 52 HB3 -0.27 0.29 0.07 -0.04 2.98 3.03 2datA1 TYR 52 HD2 -1.29 0.03 -0.03 -0.04 7.15 5.82 2datA1 TYR 52 HE2 -0.45 0.02 -0.04 -0.04 6.85 6.34 2datA1 TYR 53 H 0.18 0.51 -0.14 -0.55 8.29 8.29 2datA1 TYR 53 HA -0.29 0.09 0.50 -0.75 4.56 4.10 2datA1 TYR 53 HB2 -0.03 0.07 0.11 -0.04 3.06 3.17 2datA1 TYR 53 HB3 -0.06 -0.01 0.08 -0.04 2.98 2.95 2datA1 TYR 53 HD2 0.01 0.08 0.08 -0.04 7.15 7.28 2datA1 TYR 53 HE2 0.06 0.12 -0.22 -0.04 6.85 6.77 2datA1 GLU 54 H 0.02 0.26 -0.42 -0.55 8.60 7.91 2datA1 GLU 54 HA 0.01 0.04 0.47 -0.75 4.29 4.07 2datA1 GLU 54 HB2 0.03 0.09 0.21 -0.04 2.09 2.38 2datA1 GLU 54 HB3 0.02 -0.06 0.02 -0.04 1.99 1.93 2datA1 GLU 54 HG2 0.07 0.11 -0.20 -0.04 2.34 2.27 2datA1 GLU 54 HG3 0.05 -0.11 -0.04 -0.04 2.34 2.20 2datA1 LEU 55 H -0.06 0.40 0.02 -0.55 8.37 8.18 2datA1 LEU 55 HA -0.01 0.06 0.55 -0.75 4.35 4.20 2datA1 LEU 55 HB2 0.02 -0.00 -0.08 -0.04 1.64 1.54 2datA1 LEU 55 HB3 0.04 -0.06 0.04 -0.04 1.64 1.62 2datA1 LEU 55 HG -0.13 0.08 0.17 -0.04 1.64 1.72 2datA1 LEU 55 HD13 0.23 -0.01 -0.04 -0.04 0.93 1.06 2datA1 LEU 55 HD23 0.09 -0.09 -0.11 -0.04 0.89 0.75 2datA1 ILE 56 H -0.29 0.35 0.01 -0.55 8.25 7.78 2datA1 ILE 56 HA -0.16 -0.07 0.40 -0.75 4.18 3.60 2datA1 ILE 56 HB -0.80 0.17 0.10 -0.04 1.89 1.33 2datA1 ILE 56 HG12 -0.86 0.15 0.17 -0.04 1.49 0.91 2datA1 ILE 56 HG13 -0.87 -0.08 0.01 -0.04 1.21 0.23 2datA1 ILE 56 HG23 -0.32 -0.07 -0.21 -0.04 0.93 0.29 2datA1 ILE 56 HD13 -0.09 -0.02 -0.03 -0.04 0.88 0.70 2datA1 ARG 57 H -0.09 0.02 0.12 -0.55 8.46 7.96 2datA1 ARG 57 HA -0.06 0.21 0.51 -0.75 4.34 4.24 2datA1 ARG 57 HB2 -0.07 -0.14 0.15 -0.04 1.90 1.80 2datA1 ARG 57 HB3 -0.05 -0.00 0.04 -0.04 1.80 1.75 2datA1 ARG 57 HG2 -0.05 0.04 0.12 -0.04 1.67 1.74 2datA1 ARG 57 HG3 -0.06 -0.05 0.05 -0.04 1.67 1.57 2datA1 ARG 57 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.12 2datA1 ARG 57 HD3 -0.03 -0.05 0.01 -0.04 3.22 3.11 2datA1 LYS 58 H -0.08 0.04 -0.04 -0.55 8.42 7.79 2datA1 LYS 58 HA -0.03 0.29 0.83 -0.75 4.32 4.65 2datA1 LYS 58 HB2 -0.04 -0.06 0.17 -0.04 1.87 1.90 2datA1 LYS 58 HB3 -0.02 0.00 0.02 -0.04 1.79 1.75 2datA1 LYS 58 HG2 -0.02 0.09 -0.16 -0.04 1.46 1.33 2datA1 LYS 58 HG3 -0.04 -0.12 -0.33 -0.04 1.46 0.92 2datA1 LYS 58 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.58 2datA1 LYS 58 HD3 -0.05 -0.02 -0.00 -0.04 1.68 1.57 2datA1 LYS 58 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2datA1 LYS 58 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 2datA1 PRO 59 HA -0.09 0.06 0.36 -0.51 4.44 4.27 2datA1 PRO 59 HB2 -0.02 0.00 0.08 -0.04 2.28 2.29 2datA1 PRO 59 HB3 -0.66 0.04 -0.02 -0.04 2.02 1.34 2datA1 PRO 59 HG2 0.07 -0.03 0.02 -0.04 2.03 2.05 2datA1 PRO 59 HG3 -0.42 0.09 -0.05 -0.04 2.03 1.61 2datA1 PRO 59 HD2 -0.01 0.14 -0.02 -0.04 3.68 3.76 2datA1 PRO 59 HD3 -0.18 0.23 -0.55 -0.04 3.65 3.11 2datA1 VAL 60 H -0.03 0.35 0.29 -0.55 8.24 8.30 2datA1 VAL 60 HA 0.02 0.10 0.65 -0.75 4.13 4.14 2datA1 VAL 60 HB -0.00 0.02 -0.02 -0.04 2.12 2.08 2datA1 VAL 60 HG13 -0.05 0.00 0.01 -0.04 0.97 0.89 2datA1 VAL 60 HG23 0.01 0.03 0.05 -0.04 0.95 1.00 2datA1 ASP 61 H 0.01 0.03 0.15 -0.55 8.40 8.04 2datA1 ASP 61 HA -0.09 0.38 0.87 -0.75 4.63 5.03 2datA1 ASP 61 HB2 0.05 0.12 0.28 -0.04 2.71 3.12 2datA1 ASP 61 HB3 0.02 0.10 -0.10 -0.04 2.70 2.68 2datA1 PHE 62 H 0.10 0.52 0.32 -0.55 8.34 8.72 2datA1 PHE 62 HA 0.04 0.11 0.69 -0.75 4.62 4.71 2datA1 PHE 62 HB2 0.07 0.17 0.27 -0.04 3.15 3.62 2datA1 PHE 62 HB3 0.05 -0.04 0.00 -0.04 3.06 3.03 2datA1 PHE 62 HD2 0.08 0.02 -0.04 -0.04 7.28 7.30 2datA1 PHE 62 HE2 -0.02 -0.04 -0.02 -0.04 7.38 7.25 2datA1 PHE 62 HZ -0.16 0.01 -0.07 -0.04 7.32 7.05 2datA1 LYS 63 H 0.17 0.30 0.16 -0.55 8.42 8.49 2datA1 LYS 63 HA 0.10 0.09 0.39 -0.75 4.32 4.15 2datA1 LYS 63 HB2 0.07 0.01 0.05 -0.04 1.87 1.95 2datA1 LYS 63 HB3 0.06 0.04 0.06 -0.04 1.79 1.90 2datA1 LYS 63 HG2 0.08 0.02 0.04 -0.04 1.46 1.55 2datA1 LYS 63 HG3 0.12 0.05 0.14 -0.04 1.46 1.73 2datA1 LYS 63 HD2 0.05 -0.00 -0.01 -0.04 1.69 1.68 2datA1 LYS 63 HD3 0.06 -0.01 -0.07 -0.04 1.68 1.62 2datA1 LYS 63 HE2 0.06 0.02 -0.43 -0.04 2.99 2.60 2datA1 LYS 63 HE3 0.06 -0.04 0.09 -0.04 2.99 3.07 2datA1 LYS 64 H 0.08 0.06 -0.53 -0.55 8.42 7.48 2datA1 LYS 64 HA 0.03 0.14 0.51 -0.75 4.32 4.25 2datA1 LYS 64 HB2 0.05 -0.04 0.06 -0.04 1.87 1.89 2datA1 LYS 64 HB3 0.03 0.06 -0.07 -0.04 1.79 1.77 2datA1 LYS 64 HG2 0.04 -0.04 -0.05 -0.04 1.46 1.37 2datA1 LYS 64 HG3 0.03 0.06 0.00 -0.04 1.46 1.51 2datA1 LYS 64 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2datA1 LYS 64 HD3 0.02 0.00 -0.03 -0.04 1.68 1.63 2datA1 LYS 64 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 2datA1 LYS 64 HE3 0.02 0.03 -0.03 -0.04 2.99 2.98 2datA1 ILE 65 H 0.11 0.28 -0.13 -0.55 8.25 7.97 2datA1 ILE 65 HA 0.23 0.02 0.38 -0.75 4.18 4.06 2datA1 ILE 65 HB 0.24 0.10 0.20 -0.04 1.89 2.39 2datA1 ILE 65 HG12 0.11 -0.09 0.05 -0.04 1.49 1.52 2datA1 ILE 65 HG13 0.08 0.08 0.18 -0.04 1.21 1.51 2datA1 ILE 65 HG23 0.22 -0.02 0.02 -0.04 0.93 1.11 2datA1 ILE 65 HD13 0.03 -0.00 -0.06 -0.04 0.88 0.80 2datA1 LYS 66 H 0.13 0.48 -0.31 -0.55 8.42 8.17 2datA1 LYS 66 HA 0.10 0.05 0.51 -0.75 4.32 4.23 2datA1 LYS 66 HB2 0.08 0.11 0.09 -0.04 1.87 2.10 2datA1 LYS 66 HB3 0.04 0.01 -0.06 -0.04 1.79 1.74 2datA1 LYS 66 HG2 0.07 -0.03 0.00 -0.04 1.46 1.46 2datA1 LYS 66 HG3 0.08 0.04 -0.01 -0.04 1.46 1.52 2datA1 LYS 66 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2datA1 LYS 66 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 2datA1 LYS 66 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2datA1 LYS 66 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.83 2datA1 GLU 67 H 0.04 0.35 -0.21 -0.55 8.60 8.23 2datA1 GLU 67 HA -0.01 0.02 0.36 -0.75 4.29 3.91 2datA1 GLU 67 HB2 0.01 0.06 0.17 -0.04 2.09 2.29 2datA1 GLU 67 HB3 -0.00 0.08 0.20 -0.04 1.99 2.23 2datA1 GLU 67 HG2 -0.03 -0.00 -0.20 -0.04 2.34 2.06 2datA1 GLU 67 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.32 2datA1 ARG 68 H -0.05 0.37 -0.57 -0.55 8.46 7.66 2datA1 ARG 68 HA -0.19 0.10 0.47 -0.75 4.34 3.96 2datA1 ARG 68 HB2 -0.56 0.20 0.12 -0.04 1.90 1.62 2datA1 ARG 68 HB3 -0.97 -0.17 0.01 -0.04 1.80 0.63 2datA1 ARG 68 HG2 -0.14 0.15 -0.01 -0.04 1.67 1.63 2datA1 ARG 68 HG3 -0.24 -0.04 -0.05 -0.04 1.67 1.30 2datA1 ARG 68 HD2 -0.36 -0.07 -0.03 -0.04 3.22 2.72 2datA1 ARG 68 HD3 -0.16 0.03 -0.05 -0.04 3.22 3.00 2datA1 ILE 69 H -0.00 0.37 -0.07 -0.55 8.25 8.00 2datA1 ILE 69 HA 0.05 -0.01 0.39 -0.75 4.18 3.86 2datA1 ILE 69 HB 0.04 0.15 0.15 -0.04 1.89 2.19 2datA1 ILE 69 HG12 0.28 -0.07 0.05 -0.04 1.49 1.71 2datA1 ILE 69 HG13 0.30 0.17 0.20 -0.04 1.21 1.83 2datA1 ILE 69 HG23 0.04 -0.01 -0.02 -0.04 0.93 0.90 2datA1 ILE 69 HD13 0.12 -0.02 -0.05 -0.04 0.88 0.89 2datA1 ARG 70 H -0.06 0.40 -0.33 -0.55 8.46 7.92 2datA1 ARG 70 HA -0.18 0.09 0.55 -0.75 4.34 4.04 2datA1 ARG 70 HB2 -0.07 -0.02 0.10 -0.04 1.90 1.87 2datA1 ARG 70 HB3 -0.05 -0.03 0.05 -0.04 1.80 1.73 2datA1 ARG 70 HG2 -0.04 0.00 0.08 -0.04 1.67 1.67 2datA1 ARG 70 HG3 -0.06 0.14 -0.20 -0.04 1.67 1.51 2datA1 ARG 70 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 2datA1 ARG 70 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.14 2datA1 ASN 71 H -0.13 0.21 -0.60 -0.55 8.53 7.45 2datA1 ASN 71 HA -0.05 0.15 0.77 -0.75 4.76 4.88 2datA1 ASN 71 HB2 -0.10 -0.01 0.25 -0.04 2.88 2.98 2datA1 ASN 71 HB3 -0.04 -0.06 0.18 -0.04 2.79 2.83 2datA1 ASN 71 HD21 -0.05 -0.09 -0.08 -0.04 7.03 6.77 2datA1 ASN 71 HD22 -0.03 -0.09 -0.02 -0.04 7.74 7.56 2datA1 HIS 72 H -0.32 0.22 -0.48 -0.55 8.41 7.28 2datA1 HIS 72 HA 0.01 0.02 0.28 -0.75 4.63 4.17 2datA1 HIS 72 HB2 -0.01 0.17 -0.10 -0.04 3.26 3.28 2datA1 HIS 72 HB3 0.00 -0.06 0.18 -0.04 3.20 3.28 2datA1 HIS 72 HD2 0.01 -0.14 0.11 -0.04 6.97 6.91 2datA1 HIS 72 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.68 2datA1 LYS 73 H -0.09 0.33 -0.43 -0.55 8.42 7.67 2datA1 LYS 73 HA -0.02 0.14 0.46 -0.75 4.32 4.13 2datA1 LYS 73 HB2 -0.37 -0.15 0.09 -0.04 1.87 1.40 2datA1 LYS 73 HB3 -0.21 -0.05 -0.06 -0.04 1.79 1.43 2datA1 LYS 73 HG2 -0.07 0.22 -0.08 -0.04 1.46 1.49 2datA1 LYS 73 HG3 -0.15 -0.07 0.02 -0.04 1.46 1.22 2datA1 LYS 73 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 2datA1 LYS 73 HD3 -0.08 -0.07 -0.03 -0.04 1.68 1.46 2datA1 LYS 73 HE2 -0.02 0.17 -0.05 -0.04 2.99 3.05 2datA1 LYS 73 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 2datA1 TYR 74 H -0.29 0.03 -0.13 -0.55 8.29 7.35 2datA1 TYR 74 HA 0.02 -0.05 0.32 -0.75 4.56 4.09 2datA1 TYR 74 HB2 0.02 0.02 -0.04 -0.04 3.06 3.02 2datA1 TYR 74 HB3 0.03 0.02 -0.10 -0.04 2.98 2.89 2datA1 TYR 74 HD2 0.02 -0.00 -0.05 -0.04 7.15 7.08 2datA1 TYR 74 HE2 0.02 0.15 0.03 -0.04 6.85 7.01 2datA1 ARG 75 H 0.15 0.00 0.20 -0.55 8.46 8.27 2datA1 ARG 75 HA 0.08 0.25 0.62 -0.75 4.34 4.54 2datA1 ARG 75 HB2 0.06 -0.13 0.18 -0.04 1.90 1.97 2datA1 ARG 75 HB3 0.05 -0.02 0.03 -0.04 1.80 1.82 2datA1 ARG 75 HG2 0.06 0.18 0.03 -0.04 1.67 1.90 2datA1 ARG 75 HG3 0.04 -0.03 0.05 -0.04 1.67 1.69 2datA1 ARG 75 HD2 0.04 -0.04 0.08 -0.04 3.22 3.26 2datA1 ARG 75 HD3 0.03 0.20 0.01 -0.04 3.22 3.42 2datA1 SER 76 H 0.07 0.03 0.11 -0.55 8.46 8.13 2datA1 SER 76 HA 0.04 0.28 0.77 -0.75 4.49 4.82 2datA1 SER 76 HB2 0.03 0.14 -0.13 -0.04 3.95 3.95 2datA1 SER 76 HB3 0.02 -0.11 0.01 -0.04 3.93 3.80 2datA1 LEU 77 H 0.01 0.24 0.12 -0.55 8.37 8.19 2datA1 LEU 77 HA -0.02 0.11 0.35 -0.75 4.35 4.04 2datA1 LEU 77 HB2 -0.01 0.08 0.12 -0.04 1.64 1.80 2datA1 LEU 77 HB3 -0.00 -0.04 0.13 -0.04 1.64 1.69 2datA1 LEU 77 HG 0.01 -0.05 -0.22 -0.04 1.64 1.34 2datA1 LEU 77 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.86 2datA1 LEU 77 HD23 -0.04 0.03 -0.02 -0.04 0.89 0.82 2datA1 GLY 78 H -0.00 0.12 -0.14 -0.55 8.43 7.86 2datA1 GLY 78 HA2 0.01 0.09 0.33 -0.51 4.01 3.93 2datA1 GLY 78 HA3 -0.00 0.09 0.26 -0.51 4.01 3.85 2datA1 ASP 79 H -0.02 0.12 -0.32 -0.55 8.40 7.63 2datA1 ASP 79 HA -0.03 0.05 0.35 -0.75 4.63 4.24 2datA1 ASP 79 HB2 -0.06 0.13 0.12 -0.04 2.71 2.86 2datA1 ASP 79 HB3 0.10 0.03 0.05 -0.04 2.70 2.84 2datA1 LEU 80 H -0.26 0.38 -0.21 -0.55 8.37 7.73 2datA1 LEU 80 HA -0.71 -0.01 0.43 -0.75 4.35 3.30 2datA1 LEU 80 HB2 -0.33 -0.03 0.14 -0.04 1.64 1.38 2datA1 LEU 80 HB3 -0.05 0.17 0.16 -0.04 1.64 1.88 2datA1 LEU 80 HG 0.03 -0.06 -0.08 -0.04 1.64 1.50 2datA1 LEU 80 HD13 -0.08 -0.02 0.06 -0.04 0.93 0.85 2datA1 LEU 80 HD23 0.12 -0.00 0.04 -0.04 0.89 1.00 2datA1 GLU 81 H -0.03 0.43 -0.14 -0.55 8.60 8.31 2datA1 GLU 81 HA -0.21 -0.02 0.41 -0.75 4.29 3.72 2datA1 GLU 81 HB2 0.19 -0.03 0.08 -0.04 2.09 2.29 2datA1 GLU 81 HB3 0.01 0.16 0.16 -0.04 1.99 2.29 2datA1 GLU 81 HG2 -0.04 0.00 -0.22 -0.04 2.34 2.04 2datA1 GLU 81 HG3 0.07 -0.03 0.02 -0.04 2.34 2.36 2datA1 LYS 82 H -0.08 0.46 -0.14 -0.55 8.42 8.11 2datA1 LYS 82 HA -0.07 0.01 0.34 -0.75 4.32 3.85 2datA1 LYS 82 HB2 -0.04 0.16 0.15 -0.04 1.87 2.09 2datA1 LYS 82 HB3 -0.03 -0.02 0.04 -0.04 1.79 1.73 2datA1 LYS 82 HG2 -0.04 0.09 0.00 -0.04 1.46 1.47 2datA1 LYS 82 HG3 -0.02 -0.07 -0.00 -0.04 1.46 1.33 2datA1 LYS 82 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.57 2datA1 LYS 82 HD3 -0.03 0.02 0.00 -0.04 1.68 1.64 2datA1 LYS 82 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.91 2datA1 LYS 82 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.82 2datA1 ASP 83 H -0.11 0.36 -0.26 -0.55 8.40 7.85 2datA1 ASP 83 HA -0.05 0.09 0.59 -0.75 4.63 4.50 2datA1 ASP 83 HB2 -0.05 0.09 0.22 -0.04 2.71 2.94 2datA1 ASP 83 HB3 0.00 -0.02 0.02 -0.04 2.70 2.66 2datA1 VAL 84 H -0.16 0.62 0.17 -0.55 8.24 8.32 2datA1 VAL 84 HA -0.17 -0.01 0.35 -0.75 4.13 3.55 2datA1 VAL 84 HB -0.70 0.01 0.16 -0.04 2.12 1.54 2datA1 VAL 84 HG13 -0.73 -0.01 -0.10 -0.04 0.97 0.09 2datA1 VAL 84 HG23 -0.11 -0.01 0.06 -0.04 0.95 0.85 2datA1 MET 85 H -0.28 0.61 -0.21 -0.55 8.47 8.04 2datA1 MET 85 HA -0.19 -0.01 0.42 -0.75 4.52 3.98 2datA1 MET 85 HB2 -0.12 0.15 0.05 -0.04 2.15 2.18 2datA1 MET 85 HB3 -0.09 -0.07 0.04 -0.04 2.03 1.87 2datA1 MET 85 HG2 -0.27 0.11 0.11 -0.04 2.63 2.54 2datA1 MET 85 HG3 -0.09 -0.05 -0.01 -0.04 2.56 2.37 2datA1 MET 85 HE3 -0.59 0.00 -0.08 -0.04 2.10 1.39 2datA1 LEU 86 H -0.12 0.34 -0.34 -0.55 8.37 7.70 2datA1 LEU 86 HA -0.06 -0.04 0.53 -0.75 4.35 4.03 2datA1 LEU 86 HB2 -0.08 0.34 0.37 -0.04 1.64 2.23 2datA1 LEU 86 HB3 -0.07 -0.03 0.26 -0.04 1.64 1.76 2datA1 LEU 86 HG -0.06 -0.02 0.08 -0.04 1.64 1.60 2datA1 LEU 86 HD13 -0.05 -0.07 -0.02 -0.04 0.93 0.75 2datA1 LEU 86 HD23 -0.12 -0.02 0.07 -0.04 0.89 0.78 2datA1 LEU 87 H -0.12 0.69 0.03 -0.55 8.37 8.42 2datA1 LEU 87 HA -0.08 0.04 0.35 -0.75 4.35 3.92 2datA1 LEU 87 HB2 -0.22 -0.06 -0.10 -0.04 1.64 1.22 2datA1 LEU 87 HB3 -0.29 0.10 0.03 -0.04 1.64 1.45 2datA1 LEU 87 HG -0.22 0.04 0.01 -0.04 1.64 1.43 2datA1 LEU 87 HD13 -1.15 0.00 -0.20 -0.04 0.93 -0.46 2datA1 LEU 87 HD23 -0.61 0.00 -0.26 -0.04 0.89 -0.02 2datA1 CYS 88 H -0.14 0.29 -0.68 -0.55 8.50 7.43 2datA1 CYS 88 HA -0.15 0.05 0.57 -0.75 4.58 4.29 2datA1 CYS 88 HB2 -0.14 0.14 0.17 -0.04 2.97 3.09 2datA1 CYS 88 HB3 -0.13 -0.05 -0.03 -0.04 2.97 2.72 2datA1 HIS 89 H 0.03 0.66 0.15 -0.55 8.41 8.70 2datA1 HIS 89 HA -0.04 -0.04 0.37 -0.75 4.63 4.15 2datA1 HIS 89 HB2 -0.05 0.03 0.16 -0.04 3.26 3.36 2datA1 HIS 89 HB3 -0.05 0.06 0.23 -0.04 3.20 3.40 2datA1 HIS 89 HD2 -0.02 -0.01 -0.00 -0.04 6.97 6.89 2datA1 HIS 89 HE1 -0.00 0.02 -0.08 -0.04 7.75 7.65 2datA1 ASN 90 H 0.11 0.69 -0.16 -0.55 8.53 8.63 2datA1 ASN 90 HA 0.12 -0.04 0.29 -0.75 4.76 4.37 2datA1 ASN 90 HB2 0.05 0.19 0.01 -0.04 2.88 3.10 2datA1 ASN 90 HB3 0.05 -0.04 -0.04 -0.04 2.79 2.72 2datA1 ASN 90 HD21 -0.01 0.03 0.03 -0.04 7.03 7.04 2datA1 ASN 90 HD22 -0.05 0.38 -0.14 -0.04 7.74 7.88 2datA1 ALA 91 H 0.09 0.43 -0.52 -0.55 8.40 7.85 2datA1 ALA 91 HA 0.19 -0.03 0.51 -0.75 4.34 4.25 2datA1 ALA 91 HB3 0.22 0.05 0.14 -0.04 1.41 1.78 2datA1 GLN 92 H -0.03 0.35 0.09 -0.55 8.47 8.33 2datA1 GLN 92 HA 0.08 -0.01 0.28 -0.75 4.36 3.96 2datA1 GLN 92 HB2 -0.22 0.10 0.11 -0.04 2.15 2.10 2datA1 GLN 92 HB3 -0.07 -0.03 -0.01 -0.04 2.02 1.87 2datA1 GLN 92 HG2 -0.79 -0.07 0.03 -0.04 2.40 1.53 2datA1 GLN 92 HG3 -0.29 0.02 0.01 -0.04 2.39 2.10 2datA1 GLN 92 HE21 -0.39 -0.03 -0.11 -0.04 6.97 6.40 2datA1 GLN 92 HE22 -0.20 -0.01 -0.05 -0.04 7.69 7.39 2datA1 THR 93 H -0.02 0.26 -1.07 -0.55 8.28 6.91 2datA1 THR 93 HA 0.01 0.01 0.51 -0.75 4.39 4.17 2datA1 THR 93 HB 0.07 0.21 0.05 -0.04 4.32 4.61 2datA1 THR 93 HG23 0.09 -0.03 -0.09 -0.04 1.22 1.14 2datA1 PHE 94 H 0.23 0.41 0.16 -0.55 8.34 8.59 2datA1 PHE 94 HA 0.05 0.04 0.66 -0.75 4.62 4.62 2datA1 PHE 94 HB2 0.13 0.10 0.18 -0.04 3.15 3.52 2datA1 PHE 94 HB3 0.07 -0.10 0.19 -0.04 3.06 3.18 2datA1 PHE 94 HD2 0.04 0.03 0.00 -0.04 7.28 7.31 2datA1 PHE 94 HE2 0.02 -0.03 -0.03 -0.04 7.38 7.30 2datA1 PHE 94 HZ 0.06 -0.06 -0.02 -0.04 7.32 7.25 2datA1 ASN 95 H 0.19 0.42 0.16 -0.55 8.53 8.75 2datA1 ASN 95 HA -0.06 -0.06 0.48 -0.75 4.76 4.37 2datA1 ASN 95 HB2 0.13 0.06 -0.11 -0.04 2.88 2.92 2datA1 ASN 95 HB3 0.10 -0.11 -0.10 -0.04 2.79 2.64 2datA1 ASN 95 HD21 -0.01 0.03 0.03 -0.04 7.03 7.03 2datA1 ASN 95 HD22 -0.02 -0.03 0.06 -0.04 7.74 7.71 2datA1 LEU 96 H -0.05 -0.01 0.18 -0.55 8.37 7.94 2datA1 LEU 96 HA -0.04 0.14 0.33 -0.75 4.35 4.03 2datA1 LEU 96 HB2 -0.07 -0.01 0.18 -0.04 1.64 1.70 2datA1 LEU 96 HB3 -0.06 0.00 0.02 -0.04 1.64 1.55 2datA1 LEU 96 HG -0.09 -0.14 0.13 -0.04 1.64 1.51 2datA1 LEU 96 HD13 -0.06 0.02 0.05 -0.04 0.93 0.91 2datA1 LEU 96 HD23 -0.06 -0.01 0.02 -0.04 0.89 0.80 2datA1 GLU 97 H -0.15 0.09 0.14 -0.55 8.60 8.14 2datA1 GLU 97 HA -1.31 0.12 0.47 -0.75 4.29 2.83 2datA1 GLU 97 HB2 -0.24 0.01 0.12 -0.04 2.09 1.93 2datA1 GLU 97 HB3 -0.46 -0.04 0.08 -0.04 1.99 1.53 2datA1 GLU 97 HG2 -0.46 -0.03 0.08 -0.04 2.34 1.89 2datA1 GLU 97 HG3 -0.16 0.14 0.06 -0.04 2.34 2.33 2datA1 GLY 98 H -1.06 0.15 0.14 -0.55 8.43 7.12 2datA1 GLY 98 HA2 -0.07 0.01 0.34 -0.51 4.01 3.78 2datA1 GLY 98 HA3 -0.14 0.04 0.34 -0.51 4.01 3.74 2datA1 SER 99 H -0.04 -0.02 -0.78 -0.55 8.46 7.08 2datA1 SER 99 HA -0.00 0.23 0.73 -0.75 4.49 4.70 2datA1 SER 99 HB2 -0.01 0.31 -0.22 -0.04 3.95 3.99 2datA1 SER 99 HB3 0.08 -0.26 -0.03 -0.04 3.93 3.68 2datA1 GLN 100 H 0.03 0.19 0.14 -0.55 8.47 8.28 2datA1 GLN 100 HA 0.06 0.14 0.45 -0.75 4.36 4.26 2datA1 GLN 100 HB2 0.02 0.04 0.16 -0.04 2.15 2.33 2datA1 GLN 100 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 2datA1 GLN 100 HG2 0.03 0.02 0.05 -0.04 2.40 2.46 2datA1 GLN 100 HG3 0.02 0.03 0.02 -0.04 2.39 2.41 2datA1 GLN 100 HE21 0.07 -0.01 0.01 -0.04 6.97 7.00 2datA1 GLN 100 HE22 0.05 0.02 0.06 -0.04 7.69 7.78 2datA1 ILE 101 H 0.05 0.09 -0.00 -0.55 8.25 7.85 2datA1 ILE 101 HA 0.08 0.13 0.46 -0.75 4.18 4.10 2datA1 ILE 101 HB 0.05 -0.01 0.03 -0.04 1.89 1.92 2datA1 ILE 101 HG12 -0.01 -0.07 0.06 -0.04 1.49 1.44 2datA1 ILE 101 HG13 -0.07 0.09 0.04 -0.04 1.21 1.23 2datA1 ILE 101 HG23 -0.00 0.03 -0.03 -0.04 0.93 0.88 2datA1 ILE 101 HD13 -0.05 0.00 -0.04 -0.04 0.88 0.75 2datA1 TYR 102 H 0.19 -0.03 -0.53 -0.55 8.29 7.36 2datA1 TYR 102 HA 0.06 0.13 0.27 -0.75 4.56 4.26 2datA1 TYR 102 HB2 0.01 0.46 0.02 -0.04 3.06 3.51 2datA1 TYR 102 HB3 0.02 -0.09 0.04 -0.04 2.98 2.91 2datA1 TYR 102 HD2 0.01 0.19 -0.13 -0.04 7.15 7.18 2datA1 TYR 102 HE2 -0.01 0.11 0.00 -0.04 6.85 6.91 2datA1 GLU 103 H 0.28 0.39 -0.11 -0.55 8.60 8.60 2datA1 GLU 103 HA 0.12 0.00 0.30 -0.75 4.29 3.96 2datA1 GLU 103 HB2 0.11 0.10 0.06 -0.04 2.09 2.31 2datA1 GLU 103 HB3 0.09 -0.01 -0.04 -0.04 1.99 1.99 2datA1 GLU 103 HG2 0.11 -0.02 0.02 -0.04 2.34 2.41 2datA1 GLU 103 HG3 0.19 -0.07 0.04 -0.04 2.34 2.45 2datA1 ASP 104 H 0.11 0.25 -0.51 -0.55 8.40 7.71 2datA1 ASP 104 HA 0.09 -0.04 0.33 -0.75 4.63 4.26 2datA1 ASP 104 HB2 0.28 0.26 0.12 -0.04 2.71 3.32 2datA1 ASP 104 HB3 0.31 -0.06 -0.01 -0.04 2.70 2.89 2datA1 SER 105 H 0.09 0.54 -0.05 -0.55 8.46 8.49 2datA1 SER 105 HA -0.23 -0.03 0.35 -0.75 4.49 3.83 2datA1 SER 105 HB2 -0.13 -0.02 0.07 -0.04 3.95 3.83 2datA1 SER 105 HB3 0.01 0.07 0.20 -0.04 3.93 4.17 2datA1 ILE 106 H -0.17 0.38 -0.25 -0.55 8.25 7.67 2datA1 ILE 106 HA -0.12 -0.01 0.39 -0.75 4.18 3.68 2datA1 ILE 106 HB -0.05 0.18 0.13 -0.04 1.89 2.11 2datA1 ILE 106 HG12 -0.06 -0.04 -0.00 -0.04 1.49 1.35 2datA1 ILE 106 HG13 -0.23 -0.02 -0.00 -0.04 1.21 0.91 2datA1 ILE 106 HG23 -0.02 -0.03 -0.02 -0.04 0.93 0.81 2datA1 ILE 106 HD13 -0.43 0.02 -0.14 -0.04 0.88 0.28 2datA1 VAL 107 H -0.05 0.55 -0.11 -0.55 8.24 8.07 2datA1 VAL 107 HA -0.08 -0.01 0.44 -0.75 4.13 3.73 2datA1 VAL 107 HB -0.01 0.09 0.22 -0.04 2.12 2.37 2datA1 VAL 107 HG13 -0.11 -0.02 -0.12 -0.04 0.97 0.67 2datA1 VAL 107 HG23 0.05 0.04 -0.05 -0.04 0.95 0.95 2datA1 LEU 108 H -0.13 0.64 0.06 -0.55 8.37 8.39 2datA1 LEU 108 HA -0.24 0.03 0.32 -0.75 4.35 3.70 2datA1 LEU 108 HB2 -0.22 0.14 0.05 -0.04 1.64 1.57 2datA1 LEU 108 HB3 -0.11 -0.05 -0.00 -0.04 1.64 1.44 2datA1 LEU 108 HG -0.14 0.14 -0.06 -0.04 1.64 1.54 2datA1 LEU 108 HD13 -0.81 -0.02 -0.16 -0.04 0.93 -0.10 2datA1 LEU 108 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 2datA1 GLN 109 H -0.12 0.41 -0.62 -0.55 8.47 7.58 2datA1 GLN 109 HA -0.03 -0.02 0.45 -0.75 4.36 4.00 2datA1 GLN 109 HB2 -0.07 0.28 0.20 -0.04 2.15 2.52 2datA1 GLN 109 HB3 -0.03 -0.08 0.02 -0.04 2.02 1.89 2datA1 GLN 109 HG2 -0.11 -0.08 0.02 -0.04 2.40 2.20 2datA1 GLN 109 HG3 -0.12 0.21 0.05 -0.04 2.39 2.49 2datA1 GLN 109 HE21 -0.13 0.08 -0.22 -0.04 6.97 6.66 2datA1 GLN 109 HE22 -0.10 -0.05 -0.10 -0.04 7.69 7.41 2datA1 SER 110 H -0.08 0.52 0.12 -0.55 8.46 8.47 2datA1 SER 110 HA -0.02 -0.04 0.41 -0.75 4.49 4.08 2datA1 SER 110 HB2 -0.05 0.07 0.21 -0.04 3.95 4.15 2datA1 SER 110 HB3 -0.09 0.05 0.08 -0.04 3.93 3.92 2datA1 VAL 111 H -0.18 0.49 -0.43 -0.55 8.24 7.57 2datA1 VAL 111 HA -0.10 0.03 0.46 -0.75 4.13 3.77 2datA1 VAL 111 HB -0.21 0.12 0.07 -0.04 2.12 2.05 2datA1 VAL 111 HG13 -0.00 0.00 -0.07 -0.04 0.97 0.86 2datA1 VAL 111 HG23 -1.09 0.06 -0.11 -0.04 0.95 -0.23 2datA1 PHE 112 H 0.07 0.47 -0.09 -0.55 8.34 8.24 2datA1 PHE 112 HA -0.05 0.00 0.38 -0.75 4.62 4.20 2datA1 PHE 112 HB2 -0.05 0.05 0.14 -0.04 3.15 3.25 2datA1 PHE 112 HB3 -0.06 0.11 0.25 -0.04 3.06 3.32 2datA1 PHE 112 HD2 -0.03 0.01 -0.06 -0.04 7.28 7.16 2datA1 PHE 112 HE2 -0.04 -0.03 -0.05 -0.04 7.38 7.22 2datA1 PHE 112 HZ -0.06 -0.06 -0.11 -0.04 7.32 7.05 2datA1 LYS 113 H 0.11 0.49 -0.04 -0.55 8.42 8.44 2datA1 LYS 113 HA -0.16 -0.02 0.35 -0.75 4.32 3.73 2datA1 LYS 113 HB2 0.00 0.09 0.13 -0.04 1.87 2.04 2datA1 LYS 113 HB3 -0.02 -0.02 -0.02 -0.04 1.79 1.69 2datA1 LYS 113 HG2 0.04 -0.02 0.01 -0.04 1.46 1.44 2datA1 LYS 113 HG3 0.11 -0.05 0.03 -0.04 1.46 1.51 2datA1 LYS 113 HD2 0.21 -0.01 0.07 -0.04 1.69 1.92 2datA1 LYS 113 HD3 0.05 0.09 -0.06 -0.04 1.68 1.72 2datA1 LYS 113 HE2 0.06 -0.04 -0.02 -0.04 2.99 2.95 2datA1 LYS 113 HE3 0.04 -0.03 -0.05 -0.04 2.99 2.91 2datA1 SER 114 H -0.05 0.39 -0.17 -0.55 8.46 8.09 2datA1 SER 114 HA -0.05 -0.06 0.36 -0.75 4.49 3.99 2datA1 SER 114 HB2 -0.02 0.13 0.19 -0.04 3.95 4.21 2datA1 SER 114 HB3 -0.03 0.10 0.12 -0.04 3.93 4.08 2datA1 ALA 115 H -0.09 0.60 -0.21 -0.55 8.40 8.15 2datA1 ALA 115 HA -0.06 0.17 0.33 -0.75 4.34 4.02 2datA1 ALA 115 HB3 -0.12 0.03 0.14 -0.04 1.41 1.42 2datA1 ARG 116 H -0.27 0.44 -0.16 -0.55 8.46 7.91 2datA1 ARG 116 HA -0.17 -0.09 0.30 -0.75 4.34 3.63 2datA1 ARG 116 HB2 -0.16 0.18 0.11 -0.04 1.90 2.00 2datA1 ARG 116 HB3 -0.14 -0.13 0.03 -0.04 1.80 1.52 2datA1 ARG 116 HG2 -0.38 -0.13 0.03 -0.04 1.67 1.15 2datA1 ARG 116 HG3 -0.58 0.25 0.12 -0.04 1.67 1.41 2datA1 ARG 116 HD2 -0.45 -0.08 -0.07 -0.04 3.22 2.58 2datA1 ARG 116 HD3 -0.18 0.07 0.08 -0.04 3.22 3.15 2datA1 GLN 117 H -0.09 0.36 -0.45 -0.55 8.47 7.74 2datA1 GLN 117 HA -0.05 0.02 0.74 -0.75 4.36 4.32 2datA1 GLN 117 HB2 -0.04 0.01 0.23 -0.04 2.15 2.30 2datA1 GLN 117 HB3 -0.03 -0.07 0.05 -0.04 2.02 1.92 2datA1 GLN 117 HG2 -0.04 -0.03 -0.07 -0.04 2.40 2.22 2datA1 GLN 117 HG3 -0.05 0.07 -0.00 -0.04 2.39 2.36 2datA1 GLN 117 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.87 2datA1 GLN 117 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.57 2datA1 SER 118 H -0.04 0.31 0.17 -0.55 8.46 8.35 2datA1 SER 118 HA -0.02 -0.04 0.46 -0.75 4.49 4.14 2datA1 SER 118 HB2 -0.02 -0.07 0.14 -0.04 3.95 3.96 2datA1 SER 118 HB3 -0.02 -0.01 0.09 -0.04 3.93 3.96 2datA1 GLY 119 H -0.02 0.18 0.33 -0.55 8.43 8.37 2datA1 GLY 119 HA2 -0.02 0.13 0.64 -0.51 4.01 4.25 2datA1 GLY 119 HA3 -0.03 0.05 0.30 -0.51 4.01 3.83 2datA1 PRO 120 HA -0.01 0.09 0.39 -0.51 4.44 4.40 2datA1 PRO 120 HB2 -0.01 -0.01 -0.01 -0.04 2.28 2.22 2datA1 PRO 120 HB3 -0.01 0.03 0.09 -0.04 2.02 2.08 2datA1 PRO 120 HG2 -0.01 0.01 0.02 -0.04 2.03 2.01 2datA1 PRO 120 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 2datA1 PRO 120 HD2 -0.02 0.17 0.18 -0.04 3.68 3.98 2datA1 PRO 120 HD3 -0.01 0.15 0.15 -0.04 3.65 3.89 2datA1 SER 121 H -0.01 0.11 -0.31 -0.55 8.46 7.70 2datA1 SER 121 HA -0.01 -0.04 0.33 -0.75 4.49 4.02 2datA1 SER 121 HB2 -0.02 0.11 0.13 -0.04 3.95 4.13 2datA1 SER 121 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.85 2datA1 SER 122 H -0.01 0.16 0.23 -0.55 8.46 8.30 2datA1 SER 122 HA -0.01 0.15 0.95 -0.75 4.49 4.82 2datA1 SER 122 HB2 -0.01 0.13 -0.03 -0.04 3.95 4.00 2datA1 SER 122 HB3 -0.00 -0.02 0.23 -0.04 3.93 4.09 2datA1 GLY 123 H -0.01 0.23 -0.04 -0.55 8.43 8.07 2datA1 GLY 123 HA2 -0.00 0.08 0.18 -0.51 4.01 3.75 2datA1 GLY 123 HA3 -0.00 0.04 0.18 -0.51 4.01 3.72