============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 15 1.040 -19.724 68.069 31.624 -99.200 -91.000 TRP6 15 1.020 -20.102 68.768 33.877 -99.200 -91.000 HIS 23 0.900 -11.953 73.575 32.941 -99.200 -91.000 TYR 36 0.840 -24.740 70.281 35.531 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1retA2 GLY 1 HA2 0.00 -0.04 0.18 -0.51 4.01 3.65 1retA2 GLY 1 HA3 0.00 -0.11 0.21 -0.51 4.01 3.60 1retA2 ARG 2 H 0.00 0.04 0.05 -0.55 8.46 8.00 1retA2 ARG 2 HA 0.00 0.16 0.63 -0.75 4.34 4.39 1retA2 ARG 2 HB2 0.00 0.01 -0.01 -0.04 1.90 1.86 1retA2 ARG 2 HB3 0.00 -0.09 0.12 -0.04 1.80 1.79 1retA2 ARG 2 HG2 0.00 -0.04 -0.06 -0.04 1.67 1.53 1retA2 ARG 2 HG3 0.00 0.01 -0.01 -0.04 1.67 1.64 1retA2 ARG 2 HD2 0.00 -0.02 0.02 -0.04 3.22 3.19 1retA2 ARG 2 HD3 0.00 0.09 -0.08 -0.04 3.22 3.19 1retA2 LYS 3 H 0.00 0.14 0.08 -0.55 8.42 8.09 1retA2 LYS 3 HA 0.00 0.13 0.61 -0.75 4.32 4.30 1retA2 LYS 3 HB2 0.00 0.01 0.22 -0.04 1.87 2.07 1retA2 LYS 3 HB3 0.00 -0.04 0.12 -0.04 1.79 1.83 1retA2 LYS 3 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 1retA2 LYS 3 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 1retA2 LYS 3 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1retA2 LYS 3 HD3 0.00 0.00 0.05 -0.04 1.68 1.70 1retA2 LYS 3 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 1retA2 LYS 3 HE3 0.00 -0.08 0.03 -0.04 2.99 2.91 1retA2 ARG 4 H 0.00 0.41 0.04 -0.55 8.46 8.36 1retA2 ARG 4 HA 0.01 0.18 0.74 -0.75 4.34 4.52 1retA2 ARG 4 HB2 0.00 0.08 0.01 -0.04 1.90 1.95 1retA2 ARG 4 HB3 0.01 0.01 0.17 -0.04 1.80 1.95 1retA2 ARG 4 HG2 0.01 0.01 -0.05 -0.04 1.67 1.60 1retA2 ARG 4 HG3 0.00 -0.07 -0.45 -0.04 1.67 1.12 1retA2 ARG 4 HD2 0.00 0.04 -0.04 -0.04 3.22 3.18 1retA2 ARG 4 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17 1retA2 LYS 5 H 0.01 0.06 -0.30 -0.55 8.42 7.63 1retA2 LYS 5 HA 0.01 0.23 0.80 -0.75 4.32 4.60 1retA2 LYS 5 HB2 0.01 -0.09 0.13 -0.04 1.87 1.88 1retA2 LYS 5 HB3 0.01 0.04 0.01 -0.04 1.79 1.81 1retA2 LYS 5 HG2 0.00 0.05 -0.01 -0.04 1.46 1.46 1retA2 LYS 5 HG3 0.00 -0.07 -0.17 -0.04 1.46 1.18 1retA2 LYS 5 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 1retA2 LYS 5 HD3 0.00 0.05 -0.01 -0.04 1.68 1.68 1retA2 LYS 5 HE2 0.00 0.12 -0.00 -0.04 2.99 3.07 1retA2 LYS 5 HE3 0.00 -0.17 0.04 -0.04 2.99 2.82 1retA2 ILE 6 H 0.01 0.09 -0.00 -0.55 8.25 7.80 1retA2 ILE 6 HA 0.01 0.16 0.62 -0.75 4.18 4.22 1retA2 ILE 6 HB 0.01 -0.01 0.19 -0.04 1.89 2.04 1retA2 ILE 6 HG12 0.01 0.05 0.03 -0.04 1.49 1.54 1retA2 ILE 6 HG13 0.01 0.04 -0.01 -0.04 1.21 1.21 1retA2 ILE 6 HG23 0.01 0.01 0.05 -0.04 0.93 0.96 1retA2 ILE 6 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.71 1retA2 ASP 7 H 0.01 0.52 -0.23 -0.55 8.40 8.15 1retA2 ASP 7 HA 0.01 0.19 0.80 -0.75 4.63 4.87 1retA2 ASP 7 HB2 0.01 0.04 -0.18 -0.04 2.71 2.54 1retA2 ASP 7 HB3 0.01 0.01 0.19 -0.04 2.70 2.87 1retA2 ARG 8 H 0.02 0.38 -0.16 -0.55 8.46 8.15 1retA2 ARG 8 HA 0.03 0.18 0.74 -0.75 4.34 4.54 1retA2 ARG 8 HB2 0.03 0.13 0.03 -0.04 1.90 2.05 1retA2 ARG 8 HB3 0.05 -0.09 0.18 -0.04 1.80 1.90 1retA2 ARG 8 HG2 0.04 -0.01 0.00 -0.04 1.67 1.66 1retA2 ARG 8 HG3 0.03 0.04 -0.05 -0.04 1.67 1.66 1retA2 ARG 8 HD2 0.02 0.04 -0.10 -0.04 3.22 3.14 1retA2 ARG 8 HD3 0.02 -0.07 -0.25 -0.04 3.22 2.88 1retA2 ASP 9 H 0.02 0.22 -0.60 -0.55 8.40 7.50 1retA2 ASP 9 HA 0.04 0.09 0.33 -0.75 4.63 4.34 1retA2 ASP 9 HB2 0.02 0.03 -0.01 -0.04 2.71 2.71 1retA2 ASP 9 HB3 0.02 0.05 -0.00 -0.04 2.70 2.73 1retA2 ALA 10 H 0.03 0.11 -0.44 -0.55 8.40 7.55 1retA2 ALA 10 HA 0.02 0.13 0.42 -0.75 4.34 4.16 1retA2 ALA 10 HB3 0.02 0.03 0.03 -0.04 1.41 1.44 1retA2 VAL 11 H 0.05 0.11 -0.10 -0.55 8.24 7.75 1retA2 VAL 11 HA 0.06 0.09 0.40 -0.75 4.13 3.93 1retA2 VAL 11 HB 0.12 0.08 0.11 -0.04 2.12 2.39 1retA2 VAL 11 HG13 0.28 -0.01 0.02 -0.04 0.97 1.22 1retA2 VAL 11 HG23 0.06 0.01 0.07 -0.04 0.95 1.05 1retA2 LEU 12 H 0.11 0.44 -0.21 -0.55 8.37 8.16 1retA2 LEU 12 HA 0.26 0.00 0.36 -0.75 4.35 4.22 1retA2 LEU 12 HB2 0.08 0.07 0.05 -0.04 1.64 1.79 1retA2 LEU 12 HB3 0.07 0.08 -0.06 -0.04 1.64 1.69 1retA2 LEU 12 HG 0.09 -0.03 0.02 -0.04 1.64 1.67 1retA2 LEU 12 HD13 0.04 0.00 -0.06 -0.04 0.93 0.87 1retA2 LEU 12 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 1retA2 ASN 13 H 0.07 0.31 -0.56 -0.55 8.53 7.80 1retA2 ASN 13 HA 0.05 0.01 0.37 -0.75 4.76 4.43 1retA2 ASN 13 HB2 0.03 0.13 0.15 -0.04 2.88 3.15 1retA2 ASN 13 HB3 0.02 0.12 0.10 -0.04 2.79 2.99 1retA2 ASN 13 HD21 0.02 -0.01 0.01 -0.04 7.03 7.02 1retA2 ASN 13 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 1retA2 MET 14 H 0.03 0.37 -0.36 -0.55 8.47 7.96 1retA2 MET 14 HA -0.08 0.08 0.37 -0.75 4.52 4.14 1retA2 MET 14 HB2 -0.39 -0.01 0.13 -0.04 2.15 1.84 1retA2 MET 14 HB3 -0.22 -0.10 -0.04 -0.04 2.03 1.63 1retA2 MET 14 HG2 -0.03 0.17 0.22 -0.04 2.63 2.95 1retA2 MET 14 HG3 -0.10 -0.05 0.00 -0.04 2.56 2.38 1retA2 MET 14 HE3 -0.01 -0.05 -0.13 -0.04 2.10 1.87 1retA2 TRP 15 H 0.03 0.40 -0.03 -0.55 7.97 7.82 1retA2 TRP 15 HA -0.01 -0.06 0.27 -0.75 4.62 4.07 1retA2 TRP 15 HB2 0.00 0.09 0.08 -0.04 3.23 3.37 1retA2 TRP 15 HB3 0.01 0.02 -0.02 -0.04 3.23 3.20 1retA2 TRP 15 HD1 -0.01 0.22 -0.04 -0.04 7.22 7.34 1retA2 TRP 15 HE1 -0.08 0.02 -0.01 -0.04 10.20 10.08 1retA2 TRP 15 HE3 0.03 0.14 0.00 -0.04 7.59 7.72 1retA2 TRP 15 HZ2 -0.56 0.05 -0.03 -0.04 7.44 6.86 1retA2 TRP 15 HZ3 0.10 0.07 0.06 -0.04 7.13 7.32 1retA2 TRP 15 HH2 -0.08 0.01 0.03 -0.04 7.19 7.10 1retA2 GLN 16 H 0.19 0.45 -0.32 -0.55 8.47 8.23 1retA2 GLN 16 HA 0.10 0.02 0.42 -0.75 4.36 4.14 1retA2 GLN 16 HB2 0.06 0.10 0.03 -0.04 2.15 2.30 1retA2 GLN 16 HB3 0.05 -0.05 0.08 -0.04 2.02 2.05 1retA2 GLN 16 HG2 0.15 -0.04 0.10 -0.04 2.40 2.56 1retA2 GLN 16 HG3 0.08 -0.04 -0.03 -0.04 2.39 2.36 1retA2 GLN 16 HE21 0.11 -0.03 -0.13 -0.04 6.97 6.87 1retA2 GLN 16 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.67 1retA2 GLN 17 H 0.01 0.34 -0.67 -0.55 8.47 7.61 1retA2 GLN 17 HA -0.01 0.11 0.64 -0.75 4.36 4.35 1retA2 GLN 17 HB2 -0.08 0.08 0.06 -0.04 2.15 2.17 1retA2 GLN 17 HB3 -0.06 -0.07 0.14 -0.04 2.02 1.99 1retA2 GLN 17 HG2 -0.01 -0.08 -0.02 -0.04 2.40 2.25 1retA2 GLN 17 HG3 0.00 0.06 -0.05 -0.04 2.39 2.36 1retA2 GLN 17 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 1retA2 GLN 17 HE22 -0.00 -0.06 -0.05 -0.04 7.69 7.53 1retA2 GLY 18 H 0.02 0.27 -0.55 -0.55 8.43 7.62 1retA2 GLY 18 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 1retA2 GLY 18 HA3 -0.03 0.04 0.49 -0.51 4.01 4.00 1retA2 LEU 19 H -0.04 0.22 0.06 -0.55 8.37 8.06 1retA2 LEU 19 HA -0.26 0.18 0.74 -0.75 4.35 4.25 1retA2 LEU 19 HB2 -0.32 0.21 -0.32 -0.04 1.64 1.17 1retA2 LEU 19 HB3 -0.38 -0.37 -0.13 -0.04 1.64 0.72 1retA2 LEU 19 HG -1.18 -0.05 -0.13 -0.04 1.64 0.23 1retA2 LEU 19 HD13 -0.24 0.06 -0.64 -0.04 0.93 0.07 1retA2 LEU 19 HD23 -0.16 0.00 -0.11 -0.04 0.89 0.57 1retA2 GLY 20 H -0.28 0.01 -0.05 -0.55 8.43 7.56 1retA2 GLY 20 HA2 -0.56 0.08 0.41 -0.51 4.01 3.43 1retA2 GLY 20 HA3 0.01 0.18 0.36 -0.51 4.01 4.05 1retA2 ALA 21 H -0.85 0.29 0.06 -0.55 8.40 7.35 1retA2 ALA 21 HA -0.19 0.11 0.24 -0.75 4.34 3.75 1retA2 ALA 21 HB3 0.12 0.03 -0.01 -0.04 1.41 1.52 1retA2 SER 22 H -0.00 0.24 0.30 -0.55 8.46 8.45 1retA2 SER 22 HA -0.03 0.03 0.41 -0.75 4.49 4.15 1retA2 SER 22 HB2 0.01 0.01 0.18 -0.04 3.95 4.11 1retA2 SER 22 HB3 0.01 0.07 0.21 -0.04 3.93 4.17 1retA2 HIS 23 H -0.02 0.44 -0.31 -0.55 8.41 7.97 1retA2 HIS 23 HA -0.11 0.14 0.76 -0.75 4.63 4.67 1retA2 HIS 23 HB2 -0.09 0.09 0.04 -0.04 3.26 3.26 1retA2 HIS 23 HB3 -0.17 -0.22 0.04 -0.04 3.20 2.80 1retA2 HIS 23 HD2 -0.06 0.03 0.01 -0.04 6.97 6.90 1retA2 HIS 23 HE1 -0.09 0.07 -0.09 -0.04 7.75 7.59 1retA2 ILE 24 H -0.23 -0.05 -0.85 -0.55 8.25 6.57 1retA2 ILE 24 HA -0.30 0.15 0.31 -0.75 4.18 3.58 1retA2 ILE 24 HB -0.68 -0.09 0.03 -0.04 1.89 1.11 1retA2 ILE 24 HG12 -0.73 -0.30 -0.20 -0.04 1.49 0.23 1retA2 ILE 24 HG13 -2.73 -0.02 -0.05 -0.04 1.21 -1.63 1retA2 ILE 24 HG23 -0.91 0.04 0.07 -0.04 0.93 0.08 1retA2 ILE 24 HD13 -0.96 0.08 -0.37 -0.04 0.88 -0.41 1retA2 SER 25 H -0.15 -0.02 -0.96 -0.55 8.46 6.78 1retA2 SER 25 HA -0.09 0.17 0.56 -0.75 4.49 4.37 1retA2 SER 25 HB2 -0.07 0.03 -0.10 -0.04 3.95 3.77 1retA2 SER 25 HB3 -0.05 0.05 0.08 -0.04 3.93 3.97 1retA2 LYS 26 H -0.13 0.20 0.03 -0.55 8.42 7.96 1retA2 LYS 26 HA -0.08 0.15 0.71 -0.75 4.32 4.34 1retA2 LYS 26 HB2 -0.12 0.29 0.31 -0.04 1.87 2.31 1retA2 LYS 26 HB3 -0.11 0.00 0.04 -0.04 1.79 1.68 1retA2 LYS 26 HG2 -0.05 -0.01 0.06 -0.04 1.46 1.42 1retA2 LYS 26 HG3 -0.06 0.01 0.05 -0.04 1.46 1.43 1retA2 LYS 26 HD2 -0.04 -0.05 -0.03 -0.04 1.69 1.53 1retA2 LYS 26 HD3 -0.07 -0.08 0.04 -0.04 1.68 1.54 1retA2 LYS 26 HE2 -0.05 0.19 0.20 -0.04 2.99 3.29 1retA2 LYS 26 HE3 -0.03 -0.01 0.06 -0.04 2.99 2.97 1retA2 THR 27 H -0.29 0.14 0.11 -0.55 8.28 7.69 1retA2 THR 27 HA -0.20 0.17 0.71 -0.75 4.39 4.31 1retA2 THR 27 HB -0.93 0.14 0.11 -0.04 4.32 3.60 1retA2 THR 27 HG23 -0.19 0.01 0.00 -0.04 1.22 0.99 1retA2 MET 28 H -0.16 0.08 -0.30 -0.55 8.47 7.54 1retA2 MET 28 HA -0.06 0.22 0.64 -0.75 4.52 4.57 1retA2 MET 28 HB2 -0.08 0.03 -0.05 -0.04 2.15 2.02 1retA2 MET 28 HB3 -0.05 0.03 -0.00 -0.04 2.03 1.96 1retA2 MET 28 HG2 -0.11 0.11 0.04 -0.04 2.63 2.62 1retA2 MET 28 HG3 -0.16 -0.09 -0.03 -0.04 2.56 2.25 1retA2 MET 28 HE3 -0.01 0.06 -0.33 -0.04 2.10 1.78 1retA2 ASN 29 H -0.08 0.18 -0.91 -0.55 8.53 7.18 1retA2 ASN 29 HA -0.05 0.06 0.19 -0.75 4.76 4.21 1retA2 ASN 29 HB2 -0.03 -0.03 0.09 -0.04 2.88 2.87 1retA2 ASN 29 HB3 -0.04 0.03 -0.07 -0.04 2.79 2.67 1retA2 ASN 29 HD21 -0.02 -0.05 0.11 -0.04 7.03 7.03 1retA2 ASN 29 HD22 -0.01 -0.05 -0.01 -0.04 7.74 7.62 1retA2 ILE 30 H -0.06 0.44 -0.12 -0.55 8.25 7.96 1retA2 ILE 30 HA -0.02 0.05 0.57 -0.75 4.18 4.03 1retA2 ILE 30 HB -0.01 -0.15 0.13 -0.04 1.89 1.82 1retA2 ILE 30 HG12 -0.06 -0.04 -0.50 -0.04 1.49 0.85 1retA2 ILE 30 HG13 -0.06 0.09 -0.08 -0.04 1.21 1.12 1retA2 ILE 30 HG23 -0.01 0.08 -0.03 -0.04 0.93 0.93 1retA2 ILE 30 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.78 1retA2 ALA 31 H -0.01 0.10 0.17 -0.55 8.40 8.12 1retA2 ALA 31 HA -0.02 0.23 0.77 -0.75 4.34 4.57 1retA2 ALA 31 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1retA2 ARG 32 H -0.00 0.19 0.12 -0.55 8.46 8.22 1retA2 ARG 32 HA -0.08 0.21 0.49 -0.75 4.34 4.20 1retA2 ARG 32 HB2 0.00 0.00 -0.00 -0.04 1.90 1.86 1retA2 ARG 32 HB3 -0.02 0.06 -0.04 -0.04 1.80 1.77 1retA2 ARG 32 HG2 0.04 -0.06 0.14 -0.04 1.67 1.75 1retA2 ARG 32 HG3 0.12 0.07 -0.06 -0.04 1.67 1.75 1retA2 ARG 32 HD2 0.10 0.06 -0.02 -0.04 3.22 3.32 1retA2 ARG 32 HD3 0.10 -0.04 -0.05 -0.04 3.22 3.19 1retA2 SER 33 H 0.06 0.11 0.04 -0.55 8.46 8.13 1retA2 SER 33 HA 0.27 0.14 0.41 -0.75 4.49 4.56 1retA2 SER 33 HB2 0.07 0.02 0.02 -0.04 3.95 4.02 1retA2 SER 33 HB3 0.11 0.10 0.06 -0.04 3.93 4.15 1retA2 THR 34 H 0.05 0.02 -0.28 -0.55 8.28 7.51 1retA2 THR 34 HA 0.05 0.12 0.40 -0.75 4.39 4.21 1retA2 THR 34 HB 0.02 -0.02 0.07 -0.04 4.32 4.35 1retA2 THR 34 HG23 0.03 0.03 -0.05 -0.04 1.22 1.19 1retA2 VAL 35 H 0.02 0.26 -0.38 -0.55 8.24 7.59 1retA2 VAL 35 HA 0.07 0.02 0.42 -0.75 4.13 3.89 1retA2 VAL 35 HB -0.02 0.08 0.27 -0.04 2.12 2.40 1retA2 VAL 35 HG13 0.30 -0.04 0.04 -0.04 0.97 1.22 1retA2 VAL 35 HG23 0.02 -0.03 0.07 -0.04 0.95 0.97 1retA2 TYR 36 H 0.08 0.26 -0.74 -0.55 8.29 7.34 1retA2 TYR 36 HA -0.01 0.01 0.59 -0.75 4.56 4.39 1retA2 TYR 36 HB2 0.05 0.10 0.20 -0.04 3.06 3.37 1retA2 TYR 36 HB3 -0.00 -0.01 0.03 -0.04 2.98 2.96 1retA2 TYR 36 HD2 -0.05 -0.05 -0.03 -0.04 7.15 6.98 1retA2 TYR 36 HE2 -0.26 -0.02 -0.04 -0.04 6.85 6.49 1retA2 LYS 37 H 0.11 0.38 -0.21 -0.55 8.42 8.15 1retA2 LYS 37 HA 0.05 0.05 0.41 -0.75 4.32 4.08 1retA2 LYS 37 HB2 0.05 0.15 0.17 -0.04 1.87 2.20 1retA2 LYS 37 HB3 0.04 -0.02 0.06 -0.04 1.79 1.82 1retA2 LYS 37 HG2 0.04 -0.02 0.05 -0.04 1.46 1.50 1retA2 LYS 37 HG3 0.08 0.10 0.14 -0.04 1.46 1.74 1retA2 LYS 37 HD2 0.04 -0.06 -0.00 -0.04 1.69 1.63 1retA2 LYS 37 HD3 0.04 0.00 0.15 -0.04 1.68 1.83 1retA2 LYS 37 HE2 0.03 0.02 0.02 -0.04 2.99 3.01 1retA2 LYS 37 HE3 0.03 0.01 0.02 -0.04 2.99 3.00 1retA2 VAL 38 H 0.07 0.23 -0.40 -0.55 8.24 7.59 1retA2 VAL 38 HA 0.03 0.09 0.40 -0.75 4.13 3.90 1retA2 VAL 38 HB 0.07 0.12 0.17 -0.04 2.12 2.43 1retA2 VAL 38 HG13 0.07 -0.02 -0.14 -0.04 0.97 0.84 1retA2 VAL 38 HG23 0.04 -0.01 -0.01 -0.04 0.95 0.93 1retA2 ILE 39 H 0.04 0.56 0.04 -0.55 8.25 8.34 1retA2 ILE 39 HA -0.12 -0.01 0.33 -0.75 4.18 3.62 1retA2 ILE 39 HB 0.04 0.03 0.12 -0.04 1.89 2.04 1retA2 ILE 39 HG12 -0.84 -0.05 0.01 -0.04 1.49 0.57 1retA2 ILE 39 HG13 0.02 0.07 0.15 -0.04 1.21 1.40 1retA2 ILE 39 HG23 -0.58 -0.01 -0.00 -0.04 0.93 0.29 1retA2 ILE 39 HD13 -0.15 -0.05 -0.18 -0.04 0.88 0.45 1retA2 ASN 40 H 0.01 0.37 -0.61 -0.55 8.53 7.76 1retA2 ASN 40 HA -0.05 0.06 0.49 -0.75 4.76 4.50 1retA2 ASN 40 HB2 -0.01 0.06 0.11 -0.04 2.88 3.00 1retA2 ASN 40 HB3 -0.00 0.11 0.07 -0.04 2.79 2.93 1retA2 ASN 40 HD21 -0.01 0.03 -0.11 -0.04 7.03 6.89 1retA2 ASN 40 HD22 -0.02 -0.04 -0.03 -0.04 7.74 7.60 1retA2 GLU 41 H -0.00 0.30 -0.21 -0.55 8.60 8.14 1retA2 GLU 41 HA -0.01 0.11 0.67 -0.75 4.29 4.30 1retA2 GLU 41 HB2 0.01 0.03 0.17 -0.04 2.09 2.26 1retA2 GLU 41 HB3 0.00 -0.07 0.21 -0.04 1.99 2.09 1retA2 GLU 41 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.26 1retA2 GLU 41 HG3 0.00 0.04 0.01 -0.04 2.34 2.36 1retA2 SER 42 H -0.03 0.14 -0.77 -0.55 8.46 7.25 1retA2 SER 42 HA -0.00 0.13 0.88 -0.75 4.49 4.75 1retA2 SER 42 HB2 -0.00 0.03 -0.21 -0.04 3.95 3.73 1retA2 SER 42 HB3 -0.04 -0.01 0.01 -0.04 3.93 3.85 1retA2 ASN 43 H -0.05 0.36 -0.01 -0.55 8.53 8.28 1retA2 ASN 43 HA -0.03 0.20 0.67 -0.75 4.76 4.85 1retA2 ASN 43 HB2 -0.07 -0.04 -0.00 -0.04 2.88 2.73 1retA2 ASN 43 HB3 -0.08 0.08 0.13 -0.04 2.79 2.88 1retA2 ASN 43 HD21 -0.03 0.02 0.02 -0.04 7.03 7.00 1retA2 ASN 43 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.68