============================================================================= 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 -24.392 70.329 21.509 -99.200 -91.000 TRP6 15 1.020 -25.192 72.211 20.276 -99.200 -91.000 HIS 23 0.900 -33.767 74.031 26.250 -99.200 -91.000 TYR 36 0.840 -22.527 76.359 18.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1retA12 GLY 1 HA2 0.00 -0.01 0.14 -0.51 4.01 3.63 1retA12 GLY 1 HA3 0.00 -0.02 0.11 -0.51 4.01 3.60 1retA12 ARG 2 H 0.00 0.12 0.03 -0.55 8.46 8.07 1retA12 ARG 2 HA 0.00 0.11 0.57 -0.75 4.34 4.26 1retA12 ARG 2 HB2 0.00 0.02 0.15 -0.04 1.90 2.03 1retA12 ARG 2 HB3 0.00 -0.00 0.25 -0.04 1.80 2.01 1retA12 ARG 2 HG2 0.00 -0.04 0.00 -0.04 1.67 1.59 1retA12 ARG 2 HG3 0.00 0.03 0.05 -0.04 1.67 1.71 1retA12 ARG 2 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 1retA12 ARG 2 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1retA12 LYS 3 H 0.00 0.47 0.13 -0.55 8.42 8.48 1retA12 LYS 3 HA 0.00 0.17 0.76 -0.75 4.32 4.49 1retA12 LYS 3 HB2 0.00 0.13 0.11 -0.04 1.87 2.08 1retA12 LYS 3 HB3 0.00 -0.07 0.25 -0.04 1.79 1.94 1retA12 LYS 3 HG2 0.00 -0.04 0.02 -0.04 1.46 1.40 1retA12 LYS 3 HG3 0.00 0.00 -0.26 -0.04 1.46 1.17 1retA12 LYS 3 HD2 0.00 0.13 -0.04 -0.04 1.69 1.74 1retA12 LYS 3 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1retA12 LYS 3 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1retA12 LYS 3 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.90 1retA12 ARG 4 H 0.00 0.22 -0.55 -0.55 8.46 7.58 1retA12 ARG 4 HA 0.01 0.12 0.73 -0.75 4.34 4.44 1retA12 ARG 4 HB2 0.01 -0.02 0.05 -0.04 1.90 1.89 1retA12 ARG 4 HB3 0.01 0.05 0.15 -0.04 1.80 1.97 1retA12 ARG 4 HG2 0.01 -0.02 0.07 -0.04 1.67 1.68 1retA12 ARG 4 HG3 0.01 0.03 0.03 -0.04 1.67 1.69 1retA12 ARG 4 HD2 0.01 0.09 0.10 -0.04 3.22 3.37 1retA12 ARG 4 HD3 0.01 -0.13 0.03 -0.04 3.22 3.09 1retA12 LYS 5 H 0.01 0.16 -0.59 -0.55 8.42 7.43 1retA12 LYS 5 HA 0.00 0.16 0.62 -0.75 4.32 4.35 1retA12 LYS 5 HB2 0.00 0.00 0.03 -0.04 1.87 1.87 1retA12 LYS 5 HB3 0.00 -0.01 -0.04 -0.04 1.79 1.70 1retA12 LYS 5 HG2 0.00 -0.01 -0.00 -0.04 1.46 1.41 1retA12 LYS 5 HG3 0.00 0.01 0.08 -0.04 1.46 1.51 1retA12 LYS 5 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 1retA12 LYS 5 HD3 0.00 0.01 -0.00 -0.04 1.68 1.64 1retA12 LYS 5 HE2 0.00 -0.01 0.02 -0.04 2.99 2.95 1retA12 LYS 5 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 1retA12 ILE 6 H 0.01 0.05 -0.01 -0.55 8.25 7.74 1retA12 ILE 6 HA 0.01 0.12 0.44 -0.75 4.18 3.99 1retA12 ILE 6 HB 0.01 -0.05 0.06 -0.04 1.89 1.87 1retA12 ILE 6 HG12 0.01 -0.03 0.10 -0.04 1.49 1.52 1retA12 ILE 6 HG13 0.01 0.06 0.05 -0.04 1.21 1.29 1retA12 ILE 6 HG23 0.01 0.01 0.00 -0.04 0.93 0.91 1retA12 ILE 6 HD13 0.01 0.02 -0.03 -0.04 0.88 0.84 1retA12 ASP 7 H 0.01 0.18 0.09 -0.55 8.40 8.13 1retA12 ASP 7 HA 0.01 0.19 0.64 -0.75 4.63 4.72 1retA12 ASP 7 HB2 0.01 0.08 0.12 -0.04 2.71 2.88 1retA12 ASP 7 HB3 0.02 0.01 0.20 -0.04 2.70 2.89 1retA12 ARG 8 H 0.02 0.32 -0.64 -0.55 8.46 7.60 1retA12 ARG 8 HA 0.03 0.18 0.64 -0.75 4.34 4.43 1retA12 ARG 8 HB2 0.02 0.00 0.07 -0.04 1.90 1.95 1retA12 ARG 8 HB3 0.02 0.07 -0.04 -0.04 1.80 1.81 1retA12 ARG 8 HG2 0.02 0.04 -0.00 -0.04 1.67 1.68 1retA12 ARG 8 HG3 0.02 -0.06 -0.07 -0.04 1.67 1.51 1retA12 ARG 8 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 1retA12 ARG 8 HD3 0.01 0.02 -0.02 -0.04 3.22 3.20 1retA12 ASP 9 H 0.02 0.19 0.05 -0.55 8.40 8.12 1retA12 ASP 9 HA 0.03 0.10 0.37 -0.75 4.63 4.38 1retA12 ASP 9 HB2 0.02 0.02 0.11 -0.04 2.71 2.81 1retA12 ASP 9 HB3 0.02 0.07 -0.02 -0.04 2.70 2.72 1retA12 ALA 10 H 0.02 0.03 -0.57 -0.55 8.40 7.34 1retA12 ALA 10 HA 0.01 0.13 0.33 -0.75 4.34 4.06 1retA12 ALA 10 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 1retA12 VAL 11 H 0.05 0.29 -0.27 -0.55 8.24 7.76 1retA12 VAL 11 HA 0.06 0.01 0.36 -0.75 4.13 3.82 1retA12 VAL 11 HB 0.11 0.12 0.06 -0.04 2.12 2.37 1retA12 VAL 11 HG13 0.27 -0.02 0.01 -0.04 0.97 1.19 1retA12 VAL 11 HG23 0.06 0.08 0.11 -0.04 0.95 1.16 1retA12 LEU 12 H 0.08 0.29 -0.46 -0.55 8.37 7.73 1retA12 LEU 12 HA 0.15 -0.01 0.36 -0.75 4.35 4.10 1retA12 LEU 12 HB2 0.06 0.02 0.10 -0.04 1.64 1.78 1retA12 LEU 12 HB3 0.05 0.09 -0.02 -0.04 1.64 1.72 1retA12 LEU 12 HG 0.07 -0.04 0.03 -0.04 1.64 1.67 1retA12 LEU 12 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 1retA12 LEU 12 HD23 0.04 0.01 -0.06 -0.04 0.89 0.84 1retA12 ASN 13 H 0.05 0.44 -0.30 -0.55 8.53 8.17 1retA12 ASN 13 HA 0.04 0.02 0.34 -0.75 4.76 4.41 1retA12 ASN 13 HB2 0.01 0.16 0.10 -0.04 2.88 3.10 1retA12 ASN 13 HB3 0.01 -0.02 0.01 -0.04 2.79 2.74 1retA12 ASN 13 HD21 0.02 0.00 -0.04 -0.04 7.03 6.98 1retA12 ASN 13 HD22 0.02 -0.04 -0.04 -0.04 7.74 7.64 1retA12 MET 14 H 0.02 0.28 -0.49 -0.55 8.47 7.74 1retA12 MET 14 HA -0.11 0.08 0.38 -0.75 4.52 4.12 1retA12 MET 14 HB2 -0.08 0.17 0.23 -0.04 2.15 2.43 1retA12 MET 14 HB3 -0.55 -0.10 0.03 -0.04 2.03 1.37 1retA12 MET 14 HG2 -0.20 0.01 0.07 -0.04 2.63 2.47 1retA12 MET 14 HG3 -0.10 0.02 -0.02 -0.04 2.56 2.42 1retA12 MET 14 HE3 -0.02 -0.00 -0.11 -0.04 2.10 1.92 1retA12 TRP 15 H 0.10 0.39 0.06 -0.55 7.97 7.96 1retA12 TRP 15 HA -0.00 -0.06 0.48 -0.75 4.62 4.28 1retA12 TRP 15 HB2 0.00 0.06 0.10 -0.04 3.23 3.35 1retA12 TRP 15 HB3 0.01 0.02 0.02 -0.04 3.23 3.24 1retA12 TRP 15 HD1 -0.01 0.22 0.05 -0.04 7.22 7.44 1retA12 TRP 15 HE1 -0.08 -0.03 -0.02 -0.04 10.20 10.02 1retA12 TRP 15 HE3 0.02 0.05 0.07 -0.04 7.59 7.70 1retA12 TRP 15 HZ2 -0.59 -0.05 -0.09 -0.04 7.44 6.67 1retA12 TRP 15 HZ3 0.09 0.03 0.07 -0.04 7.13 7.28 1retA12 TRP 15 HH2 -0.19 -0.07 0.03 -0.04 7.19 6.92 1retA12 GLN 16 H 0.20 0.41 -0.17 -0.55 8.47 8.36 1retA12 GLN 16 HA 0.11 0.00 0.34 -0.75 4.36 4.06 1retA12 GLN 16 HB2 0.07 0.11 0.05 -0.04 2.15 2.33 1retA12 GLN 16 HB3 0.06 -0.06 0.05 -0.04 2.02 2.03 1retA12 GLN 16 HG2 0.14 -0.05 0.15 -0.04 2.40 2.60 1retA12 GLN 16 HG3 0.07 -0.09 0.00 -0.04 2.39 2.34 1retA12 GLN 16 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 1retA12 GLN 16 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.66 1retA12 GLN 17 H 0.04 0.21 -0.78 -0.55 8.47 7.39 1retA12 GLN 17 HA 0.02 0.07 0.63 -0.75 4.36 4.33 1retA12 GLN 17 HB2 -0.02 0.12 0.06 -0.04 2.15 2.27 1retA12 GLN 17 HB3 -0.01 -0.08 0.02 -0.04 2.02 1.91 1retA12 GLN 17 HG2 0.01 -0.09 -0.01 -0.04 2.40 2.26 1retA12 GLN 17 HG3 0.01 0.02 -0.01 -0.04 2.39 2.37 1retA12 GLN 17 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.86 1retA12 GLN 17 HE22 -0.00 -0.05 -0.04 -0.04 7.69 7.56 1retA12 GLY 18 H 0.01 0.17 -0.13 -0.55 8.43 7.93 1retA12 GLY 18 HA2 0.03 0.01 0.33 -0.51 4.01 3.87 1retA12 GLY 18 HA3 -0.02 0.16 0.89 -0.51 4.01 4.52 1retA12 LEU 19 H -0.11 0.14 0.20 -0.55 8.37 8.06 1retA12 LEU 19 HA -0.24 0.21 0.77 -0.75 4.35 4.34 1retA12 LEU 19 HB2 -0.42 0.06 -0.17 -0.04 1.64 1.07 1retA12 LEU 19 HB3 -0.34 -0.21 -0.23 -0.04 1.64 0.82 1retA12 LEU 19 HG 0.08 0.09 -0.23 -0.04 1.64 1.54 1retA12 LEU 19 HD13 -0.08 -0.01 -0.35 -0.04 0.93 0.45 1retA12 LEU 19 HD23 -0.12 -0.04 0.01 -0.04 0.89 0.70 1retA12 GLY 20 H -0.14 0.12 -0.02 -0.55 8.43 7.85 1retA12 GLY 20 HA2 -0.12 0.21 0.85 -0.51 4.01 4.44 1retA12 GLY 20 HA3 -0.03 0.09 0.27 -0.51 4.01 3.83 1retA12 ALA 21 H -0.13 0.26 0.07 -0.55 8.40 8.05 1retA12 ALA 21 HA -0.14 0.11 0.41 -0.75 4.34 3.96 1retA12 ALA 21 HB3 0.09 0.04 0.04 -0.04 1.41 1.54 1retA12 SER 22 H -0.00 0.17 0.31 -0.55 8.46 8.39 1retA12 SER 22 HA -0.04 0.04 0.55 -0.75 4.49 4.28 1retA12 SER 22 HB2 0.00 -0.01 0.22 -0.04 3.95 4.12 1retA12 SER 22 HB3 0.00 0.03 0.17 -0.04 3.93 4.10 1retA12 HIS 23 H 0.04 0.33 0.18 -0.55 8.41 8.41 1retA12 HIS 23 HA -0.08 0.10 0.39 -0.75 4.63 4.29 1retA12 HIS 23 HB2 -0.06 0.03 0.18 -0.04 3.26 3.37 1retA12 HIS 23 HB3 -0.11 -0.26 0.13 -0.04 3.20 2.92 1retA12 HIS 23 HD2 -0.04 -0.01 0.04 -0.04 6.97 6.92 1retA12 HIS 23 HE1 -0.06 0.06 -0.02 -0.04 7.75 7.69 1retA12 ILE 24 H -0.13 0.15 -0.98 -0.55 8.25 6.74 1retA12 ILE 24 HA -0.20 0.13 0.34 -0.75 4.18 3.70 1retA12 ILE 24 HB -0.42 0.09 -0.22 -0.04 1.89 1.30 1retA12 ILE 24 HG12 -0.54 -0.12 -0.64 -0.04 1.49 0.14 1retA12 ILE 24 HG13 -0.35 0.10 -0.71 -0.04 1.21 0.21 1retA12 ILE 24 HG23 -0.91 0.02 -0.16 -0.04 0.93 -0.16 1retA12 ILE 24 HD13 -1.45 0.04 -0.10 -0.04 0.88 -0.67 1retA12 SER 25 H -0.14 0.29 -0.31 -0.55 8.46 7.76 1retA12 SER 25 HA -0.10 -0.09 0.30 -0.75 4.49 3.85 1retA12 SER 25 HB2 -0.08 -0.00 0.18 -0.04 3.95 4.01 1retA12 SER 25 HB3 -0.08 0.09 0.18 -0.04 3.93 4.08 1retA12 LYS 26 H -0.15 0.25 -0.24 -0.55 8.42 7.73 1retA12 LYS 26 HA -0.11 0.02 0.34 -0.75 4.32 3.82 1retA12 LYS 26 HB2 -0.36 0.07 0.11 -0.04 1.87 1.65 1retA12 LYS 26 HB3 -0.22 0.00 -0.01 -0.04 1.79 1.52 1retA12 LYS 26 HG2 -0.13 -0.00 0.02 -0.04 1.46 1.31 1retA12 LYS 26 HG3 -0.13 -0.03 0.00 -0.04 1.46 1.26 1retA12 LYS 26 HD2 -0.34 -0.03 0.01 -0.04 1.69 1.29 1retA12 LYS 26 HD3 -0.19 0.00 -0.01 -0.04 1.68 1.45 1retA12 LYS 26 HE2 -0.07 -0.00 -0.04 -0.04 2.99 2.83 1retA12 LYS 26 HE3 -0.09 0.03 -0.10 -0.04 2.99 2.80 1retA12 THR 27 H -0.14 0.16 -0.49 -0.55 8.28 7.27 1retA12 THR 27 HA -0.07 0.01 0.46 -0.75 4.39 4.04 1retA12 THR 27 HB -0.09 -0.03 0.13 -0.04 4.32 4.29 1retA12 THR 27 HG23 -0.03 -0.01 -0.09 -0.04 1.22 1.04 1retA12 MET 28 H -0.09 0.32 -0.06 -0.55 8.47 8.08 1retA12 MET 28 HA -0.04 0.19 0.76 -0.75 4.52 4.68 1retA12 MET 28 HB2 -0.07 0.02 0.02 -0.04 2.15 2.09 1retA12 MET 28 HB3 -0.03 -0.24 0.08 -0.04 2.03 1.80 1retA12 MET 28 HG2 -0.04 0.02 -0.27 -0.04 2.63 2.29 1retA12 MET 28 HG3 -0.02 0.11 -0.14 -0.04 2.56 2.47 1retA12 MET 28 HE3 -0.02 0.05 -0.08 -0.04 2.10 2.00 1retA12 ASN 29 H -0.03 0.05 -0.01 -0.55 8.53 7.99 1retA12 ASN 29 HA -0.04 0.30 0.86 -0.75 4.76 5.13 1retA12 ASN 29 HB2 -0.02 0.01 -0.16 -0.04 2.88 2.68 1retA12 ASN 29 HB3 -0.02 -0.07 0.21 -0.04 2.79 2.87 1retA12 ASN 29 HD21 -0.03 0.19 -0.03 -0.04 7.03 7.12 1retA12 ASN 29 HD22 -0.02 -0.06 -0.01 -0.04 7.74 7.60 1retA12 ILE 30 H -0.05 0.35 0.05 -0.55 8.25 8.06 1retA12 ILE 30 HA -0.01 0.05 0.48 -0.75 4.18 3.94 1retA12 ILE 30 HB -0.01 -0.04 -0.11 -0.04 1.89 1.69 1retA12 ILE 30 HG12 -0.01 0.00 -0.19 -0.04 1.49 1.26 1retA12 ILE 30 HG13 -0.03 -0.15 -0.65 -0.04 1.21 0.34 1retA12 ILE 30 HG23 0.00 0.01 0.06 -0.04 0.93 0.97 1retA12 ILE 30 HD13 -0.08 0.04 -0.26 -0.04 0.88 0.54 1retA12 ALA 31 H -0.00 0.11 0.13 -0.55 8.40 8.09 1retA12 ALA 31 HA -0.02 0.19 0.49 -0.75 4.34 4.25 1retA12 ALA 31 HB3 0.01 0.00 0.14 -0.04 1.41 1.52 1retA12 ARG 32 H -0.00 0.19 0.15 -0.55 8.46 8.25 1retA12 ARG 32 HA -0.07 0.23 0.41 -0.75 4.34 4.15 1retA12 ARG 32 HB2 0.05 -0.01 0.03 -0.04 1.90 1.94 1retA12 ARG 32 HB3 -0.00 0.05 -0.13 -0.04 1.80 1.68 1retA12 ARG 32 HG2 0.04 0.09 0.06 -0.04 1.67 1.82 1retA12 ARG 32 HG3 0.04 -0.24 0.19 -0.04 1.67 1.62 1retA12 ARG 32 HD2 0.14 0.04 -0.25 -0.04 3.22 3.11 1retA12 ARG 32 HD3 0.12 0.03 -0.05 -0.04 3.22 3.29 1retA12 SER 33 H 0.06 0.10 -0.07 -0.55 8.46 8.00 1retA12 SER 33 HA 0.25 0.15 0.51 -0.75 4.49 4.64 1retA12 SER 33 HB2 0.07 0.04 -0.03 -0.04 3.95 3.99 1retA12 SER 33 HB3 0.11 0.09 0.06 -0.04 3.93 4.16 1retA12 THR 34 H 0.04 -0.02 -0.40 -0.55 8.28 7.35 1retA12 THR 34 HA 0.05 0.12 0.37 -0.75 4.39 4.17 1retA12 THR 34 HB 0.01 0.09 0.09 -0.04 4.32 4.47 1retA12 THR 34 HG23 0.02 0.03 0.04 -0.04 1.22 1.27 1retA12 VAL 35 H -0.00 0.35 -0.47 -0.55 8.24 7.56 1retA12 VAL 35 HA 0.08 0.06 0.39 -0.75 4.13 3.91 1retA12 VAL 35 HB -0.11 0.06 0.06 -0.04 2.12 2.09 1retA12 VAL 35 HG13 0.22 -0.02 -0.02 -0.04 0.97 1.11 1retA12 VAL 35 HG23 -0.10 -0.04 -0.02 -0.04 0.95 0.75 1retA12 TYR 36 H -0.00 0.29 -0.26 -0.55 8.29 7.77 1retA12 TYR 36 HA 0.05 -0.03 0.37 -0.75 4.56 4.20 1retA12 TYR 36 HB2 0.07 0.09 0.17 -0.04 3.06 3.34 1retA12 TYR 36 HB3 0.02 0.02 0.08 -0.04 2.98 3.06 1retA12 TYR 36 HD2 -0.00 -0.03 0.02 -0.04 7.15 7.10 1retA12 TYR 36 HE2 -0.09 -0.01 -0.00 -0.04 6.85 6.70 1retA12 LYS 37 H 0.12 0.27 -0.77 -0.55 8.42 7.48 1retA12 LYS 37 HA 0.07 0.06 0.44 -0.75 4.32 4.13 1retA12 LYS 37 HB2 0.06 0.18 0.15 -0.04 1.87 2.21 1retA12 LYS 37 HB3 0.04 -0.03 0.06 -0.04 1.79 1.83 1retA12 LYS 37 HG2 0.08 0.16 0.16 -0.04 1.46 1.81 1retA12 LYS 37 HG3 0.05 -0.07 0.05 -0.04 1.46 1.44 1retA12 LYS 37 HD2 0.04 0.00 0.00 -0.04 1.69 1.70 1retA12 LYS 37 HD3 0.07 -0.01 -0.10 -0.04 1.68 1.60 1retA12 LYS 37 HE2 0.08 0.01 -0.12 -0.04 2.99 2.91 1retA12 LYS 37 HE3 0.05 -0.05 -0.08 -0.04 2.99 2.87 1retA12 VAL 38 H 0.08 0.35 -0.16 -0.55 8.24 7.97 1retA12 VAL 38 HA 0.04 0.05 0.47 -0.75 4.13 3.94 1retA12 VAL 38 HB 0.13 0.13 0.28 -0.04 2.12 2.62 1retA12 VAL 38 HG13 0.08 -0.02 -0.05 -0.04 0.97 0.94 1retA12 VAL 38 HG23 0.07 -0.02 0.09 -0.04 0.95 1.05 1retA12 ILE 39 H 0.05 0.47 0.08 -0.55 8.25 8.31 1retA12 ILE 39 HA -0.14 0.01 0.35 -0.75 4.18 3.65 1retA12 ILE 39 HB -0.09 0.02 0.02 -0.04 1.89 1.80 1retA12 ILE 39 HG12 -1.89 -0.00 -0.00 -0.04 1.49 -0.45 1retA12 ILE 39 HG13 -0.10 -0.05 0.05 -0.04 1.21 1.07 1retA12 ILE 39 HG23 -0.59 0.01 -0.01 -0.04 0.93 0.29 1retA12 ILE 39 HD13 0.14 -0.00 -0.24 -0.04 0.88 0.74 1retA12 ASN 40 H 0.03 0.28 -0.56 -0.55 8.53 7.74 1retA12 ASN 40 HA -0.04 0.01 0.38 -0.75 4.76 4.36 1retA12 ASN 40 HB2 0.03 0.07 0.14 -0.04 2.88 3.08 1retA12 ASN 40 HB3 0.02 0.10 0.09 -0.04 2.79 2.96 1retA12 ASN 40 HD21 0.01 0.03 -0.09 -0.04 7.03 6.94 1retA12 ASN 40 HD22 -0.01 -0.05 -0.05 -0.04 7.74 7.59 1retA12 GLU 41 H 0.01 0.28 -0.26 -0.55 8.60 8.08 1retA12 GLU 41 HA -0.00 0.01 0.39 -0.75 4.29 3.94 1retA12 GLU 41 HB2 0.01 0.10 0.24 -0.04 2.09 2.41 1retA12 GLU 41 HB3 0.00 -0.02 0.02 -0.04 1.99 1.95 1retA12 GLU 41 HG2 0.01 -0.05 0.07 -0.04 2.34 2.32 1retA12 GLU 41 HG3 0.02 0.27 0.18 -0.04 2.34 2.77 1retA12 SER 42 H -0.03 0.32 -0.37 -0.55 8.46 7.84 1retA12 SER 42 HA -0.04 -0.04 0.26 -0.75 4.49 3.92 1retA12 SER 42 HB2 -0.03 0.22 -0.41 -0.04 3.95 3.69 1retA12 SER 42 HB3 -0.03 -0.11 0.25 -0.04 3.93 4.00 1retA12 ASN 43 H -0.00 0.08 -0.32 -0.55 8.53 7.74 1retA12 ASN 43 HA 0.01 -0.04 0.10 -0.75 4.76 4.07 1retA12 ASN 43 HB2 0.00 -0.08 -0.22 -0.04 2.88 2.55 1retA12 ASN 43 HB3 -0.00 0.28 0.02 -0.04 2.79 3.05 1retA12 ASN 43 HD21 0.00 0.09 0.05 -0.04 7.03 7.12 1retA12 ASN 43 HD22 0.00 -0.04 0.01 -0.04 7.74 7.67