============================================================================= 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 -18.304 69.874 22.523 -99.200 -91.000 TRP6 15 1.020 -16.349 70.923 21.688 -99.200 -91.000 HIS 23 0.900 -21.423 77.844 15.477 -99.200 -91.000 TYR 36 0.840 -12.543 72.976 24.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1retA1 GLY 1 HA2 0.00 -0.03 0.15 -0.51 4.01 3.63 1retA1 GLY 1 HA3 0.00 -0.11 0.12 -0.51 4.01 3.51 1retA1 ARG 2 H 0.00 0.04 0.04 -0.55 8.46 7.99 1retA1 ARG 2 HA 0.00 0.24 0.72 -0.75 4.34 4.55 1retA1 ARG 2 HB2 0.00 -0.09 0.18 -0.04 1.90 1.95 1retA1 ARG 2 HB3 0.00 0.06 0.03 -0.04 1.80 1.85 1retA1 ARG 2 HG2 0.00 0.09 -0.02 -0.04 1.67 1.70 1retA1 ARG 2 HG3 0.00 -0.02 -0.03 -0.04 1.67 1.58 1retA1 ARG 2 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 1retA1 ARG 2 HD3 0.00 0.04 -0.01 -0.04 3.22 3.21 1retA1 LYS 3 H 0.00 0.09 0.03 -0.55 8.42 7.99 1retA1 LYS 3 HA 0.01 0.26 0.75 -0.75 4.32 4.58 1retA1 LYS 3 HB2 0.00 -0.03 0.02 -0.04 1.87 1.82 1retA1 LYS 3 HB3 0.00 0.01 0.18 -0.04 1.79 1.94 1retA1 LYS 3 HG2 0.01 -0.02 0.04 -0.04 1.46 1.44 1retA1 LYS 3 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 1retA1 LYS 3 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.58 1retA1 LYS 3 HD3 0.01 0.07 -0.13 -0.04 1.68 1.58 1retA1 LYS 3 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 1retA1 LYS 3 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.88 1retA1 ARG 4 H 0.00 0.15 -0.58 -0.55 8.46 7.48 1retA1 ARG 4 HA 0.00 0.17 0.69 -0.75 4.34 4.46 1retA1 ARG 4 HB2 0.00 -0.01 0.03 -0.04 1.90 1.88 1retA1 ARG 4 HB3 0.00 0.06 0.03 -0.04 1.80 1.85 1retA1 ARG 4 HG2 0.00 0.04 -0.00 -0.04 1.67 1.67 1retA1 ARG 4 HG3 0.00 -0.03 -0.10 -0.04 1.67 1.50 1retA1 ARG 4 HD2 0.00 0.02 -0.00 -0.04 3.22 3.19 1retA1 ARG 4 HD3 0.00 -0.12 0.01 -0.04 3.22 3.07 1retA1 LYS 5 H 0.00 0.15 -0.06 -0.55 8.42 7.96 1retA1 LYS 5 HA 0.00 0.20 0.85 -0.75 4.32 4.62 1retA1 LYS 5 HB2 0.00 -0.01 -0.02 -0.04 1.87 1.81 1retA1 LYS 5 HB3 0.00 0.02 0.19 -0.04 1.79 1.97 1retA1 LYS 5 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 1retA1 LYS 5 HG3 0.00 -0.00 -0.11 -0.04 1.46 1.31 1retA1 LYS 5 HD2 0.00 0.06 0.01 -0.04 1.69 1.72 1retA1 LYS 5 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1retA1 LYS 5 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 1retA1 LYS 5 HE3 0.00 -0.02 -0.09 -0.04 2.99 2.84 1retA1 ILE 6 H 0.01 0.34 -0.18 -0.55 8.25 7.87 1retA1 ILE 6 HA 0.01 0.07 0.63 -0.75 4.18 4.14 1retA1 ILE 6 HB 0.01 0.04 0.05 -0.04 1.89 1.94 1retA1 ILE 6 HG12 0.01 0.34 -0.05 -0.04 1.49 1.74 1retA1 ILE 6 HG13 0.01 -0.15 -0.20 -0.04 1.21 0.83 1retA1 ILE 6 HG23 0.01 -0.02 -0.24 -0.04 0.93 0.63 1retA1 ILE 6 HD13 0.01 -0.00 -0.19 -0.04 0.88 0.66 1retA1 ASP 7 H 0.01 0.13 0.13 -0.55 8.40 8.12 1retA1 ASP 7 HA 0.01 0.14 0.67 -0.75 4.63 4.70 1retA1 ASP 7 HB2 0.01 0.07 0.09 -0.04 2.71 2.85 1retA1 ASP 7 HB3 0.02 0.01 -0.00 -0.04 2.70 2.68 1retA1 ARG 8 H 0.02 -0.10 0.19 -0.55 8.46 8.02 1retA1 ARG 8 HA 0.03 0.06 0.39 -0.75 4.34 4.07 1retA1 ARG 8 HB2 0.02 0.02 -0.01 -0.04 1.90 1.89 1retA1 ARG 8 HB3 0.02 0.32 0.04 -0.04 1.80 2.13 1retA1 ARG 8 HG2 0.01 -0.05 -0.34 -0.04 1.67 1.25 1retA1 ARG 8 HG3 0.02 -0.04 -0.08 -0.04 1.67 1.53 1retA1 ARG 8 HD2 0.01 0.04 -0.10 -0.04 3.22 3.14 1retA1 ARG 8 HD3 0.01 0.09 -0.14 -0.04 3.22 3.14 1retA1 ASP 9 H 0.02 0.17 0.18 -0.55 8.40 8.22 1retA1 ASP 9 HA 0.03 0.17 0.43 -0.75 4.63 4.51 1retA1 ASP 9 HB2 0.02 0.06 0.12 -0.04 2.71 2.87 1retA1 ASP 9 HB3 0.02 -0.00 0.04 -0.04 2.70 2.71 1retA1 ALA 10 H 0.03 -0.10 -0.19 -0.55 8.40 7.60 1retA1 ALA 10 HA 0.01 0.17 0.39 -0.75 4.34 4.17 1retA1 ALA 10 HB3 0.02 0.01 0.07 -0.04 1.41 1.46 1retA1 VAL 11 H 0.06 0.10 -0.10 -0.55 8.24 7.75 1retA1 VAL 11 HA 0.13 0.07 0.39 -0.75 4.13 3.96 1retA1 VAL 11 HB 0.13 0.08 -0.03 -0.04 2.12 2.26 1retA1 VAL 11 HG13 0.37 0.01 -0.06 -0.04 0.97 1.25 1retA1 VAL 11 HG23 0.09 -0.00 -0.01 -0.04 0.95 0.99 1retA1 LEU 12 H 0.09 0.26 -0.42 -0.55 8.37 7.75 1retA1 LEU 12 HA 0.13 0.03 0.34 -0.75 4.35 4.09 1retA1 LEU 12 HB2 0.06 0.15 0.11 -0.04 1.64 1.91 1retA1 LEU 12 HB3 0.05 -0.01 0.08 -0.04 1.64 1.71 1retA1 LEU 12 HG 0.07 -0.03 0.12 -0.04 1.64 1.75 1retA1 LEU 12 HD13 0.03 0.00 -0.04 -0.04 0.93 0.88 1retA1 LEU 12 HD23 0.04 0.01 -0.17 -0.04 0.89 0.74 1retA1 ASN 13 H 0.07 0.35 -0.61 -0.55 8.53 7.78 1retA1 ASN 13 HA 0.05 0.13 0.69 -0.75 4.76 4.88 1retA1 ASN 13 HB2 0.01 0.12 0.18 -0.04 2.88 3.15 1retA1 ASN 13 HB3 0.01 -0.03 -0.01 -0.04 2.79 2.72 1retA1 ASN 13 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.94 1retA1 ASN 13 HD22 0.02 -0.10 -0.02 -0.04 7.74 7.59 1retA1 MET 14 H 0.01 0.39 0.06 -0.55 8.47 8.38 1retA1 MET 14 HA -0.12 0.08 0.33 -0.75 4.52 4.05 1retA1 MET 14 HB2 -0.08 0.05 0.15 -0.04 2.15 2.23 1retA1 MET 14 HB3 -0.40 -0.06 -0.03 -0.04 2.03 1.49 1retA1 MET 14 HG2 -0.17 0.00 0.04 -0.04 2.63 2.46 1retA1 MET 14 HG3 -0.23 -0.03 0.13 -0.04 2.56 2.40 1retA1 MET 14 HE3 -0.03 -0.04 0.01 -0.04 2.10 2.01 1retA1 TRP 15 H 0.17 0.18 -0.74 -0.55 7.97 7.03 1retA1 TRP 15 HA 0.02 0.09 0.84 -0.75 4.62 4.81 1retA1 TRP 15 HB2 0.02 0.12 0.02 -0.04 3.23 3.34 1retA1 TRP 15 HB3 0.03 0.02 -0.11 -0.04 3.23 3.12 1retA1 TRP 15 HD1 -0.00 0.19 -0.06 -0.04 7.22 7.31 1retA1 TRP 15 HE1 -0.06 -0.04 -0.09 -0.04 10.20 9.98 1retA1 TRP 15 HE3 0.05 0.05 0.03 -0.04 7.59 7.68 1retA1 TRP 15 HZ2 -0.50 -0.03 -0.09 -0.04 7.44 6.77 1retA1 TRP 15 HZ3 0.12 0.04 0.02 -0.04 7.13 7.27 1retA1 TRP 15 HH2 0.07 -0.07 0.02 -0.04 7.19 7.16 1retA1 GLN 16 H 0.22 0.21 -0.10 -0.55 8.47 8.26 1retA1 GLN 16 HA 0.13 0.07 0.47 -0.75 4.36 4.28 1retA1 GLN 16 HB2 0.08 0.18 0.22 -0.04 2.15 2.60 1retA1 GLN 16 HB3 0.07 -0.05 0.17 -0.04 2.02 2.17 1retA1 GLN 16 HG2 0.17 -0.17 0.11 -0.04 2.40 2.47 1retA1 GLN 16 HG3 0.08 -0.02 0.15 -0.04 2.39 2.56 1retA1 GLN 16 HE21 0.04 -0.00 0.02 -0.04 6.97 6.99 1retA1 GLN 16 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.67 1retA1 GLN 17 H 0.07 0.09 -0.60 -0.55 8.47 7.49 1retA1 GLN 17 HA 0.03 0.13 0.71 -0.75 4.36 4.49 1retA1 GLN 17 HB2 0.01 0.01 -0.07 -0.04 2.15 2.06 1retA1 GLN 17 HB3 0.02 -0.04 -0.02 -0.04 2.02 1.94 1retA1 GLN 17 HG2 0.02 -0.04 -0.03 -0.04 2.40 2.31 1retA1 GLN 17 HG3 0.03 -0.02 -0.00 -0.04 2.39 2.36 1retA1 GLN 17 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.90 1retA1 GLN 17 HE22 -0.00 -0.03 -0.07 -0.04 7.69 7.55 1retA1 GLY 18 H 0.05 0.02 -0.31 -0.55 8.43 7.64 1retA1 GLY 18 HA2 0.05 0.02 0.28 -0.51 4.01 3.86 1retA1 GLY 18 HA3 0.01 0.19 0.88 -0.51 4.01 4.58 1retA1 LEU 19 H -0.01 0.18 0.17 -0.55 8.37 8.17 1retA1 LEU 19 HA -0.04 0.19 0.75 -0.75 4.35 4.50 1retA1 LEU 19 HB2 -0.35 0.31 0.13 -0.04 1.64 1.69 1retA1 LEU 19 HB3 -0.17 -0.30 -0.05 -0.04 1.64 1.08 1retA1 LEU 19 HG 0.14 0.18 -0.26 -0.04 1.64 1.65 1retA1 LEU 19 HD13 -0.06 -0.08 -0.29 -0.04 0.93 0.47 1retA1 LEU 19 HD23 -0.10 0.01 -0.12 -0.04 0.89 0.64 1retA1 GLY 20 H -0.10 0.08 -0.02 -0.55 8.43 7.84 1retA1 GLY 20 HA2 -0.06 0.13 0.61 -0.51 4.01 4.18 1retA1 GLY 20 HA3 -0.01 0.10 0.32 -0.51 4.01 3.91 1retA1 ALA 21 H -0.12 0.26 0.09 -0.55 8.40 8.08 1retA1 ALA 21 HA -0.20 0.09 0.41 -0.75 4.34 3.88 1retA1 ALA 21 HB3 0.07 0.04 0.03 -0.04 1.41 1.52 1retA1 SER 22 H -0.01 0.17 0.28 -0.55 8.46 8.36 1retA1 SER 22 HA -0.05 -0.00 0.53 -0.75 4.49 4.22 1retA1 SER 22 HB2 -0.00 -0.00 0.19 -0.04 3.95 4.09 1retA1 SER 22 HB3 0.01 0.02 0.26 -0.04 3.93 4.18 1retA1 HIS 23 H 0.04 0.33 0.17 -0.55 8.41 8.40 1retA1 HIS 23 HA -0.08 0.08 0.39 -0.75 4.63 4.27 1retA1 HIS 23 HB2 -0.07 0.03 0.16 -0.04 3.26 3.35 1retA1 HIS 23 HB3 -0.12 -0.22 0.11 -0.04 3.20 2.92 1retA1 HIS 23 HD2 -0.05 -0.02 0.04 -0.04 6.97 6.90 1retA1 HIS 23 HE1 -0.06 0.06 -0.02 -0.04 7.75 7.69 1retA1 ILE 24 H -0.17 0.12 -0.92 -0.55 8.25 6.73 1retA1 ILE 24 HA -0.29 0.15 0.46 -0.75 4.18 3.74 1retA1 ILE 24 HB -0.47 0.06 -0.14 -0.04 1.89 1.30 1retA1 ILE 24 HG12 -0.55 -0.12 -0.25 -0.04 1.49 0.53 1retA1 ILE 24 HG13 -0.37 0.02 -0.67 -0.04 1.21 0.14 1retA1 ILE 24 HG23 -0.91 0.01 -0.03 -0.04 0.93 -0.05 1retA1 ILE 24 HD13 -1.53 0.02 -0.05 -0.04 0.88 -0.71 1retA1 SER 25 H -0.18 0.37 -0.14 -0.55 8.46 7.97 1retA1 SER 25 HA -0.12 0.06 0.43 -0.75 4.49 4.11 1retA1 SER 25 HB2 -0.07 -0.05 -0.06 -0.04 3.95 3.72 1retA1 SER 25 HB3 -0.10 -0.15 0.07 -0.04 3.93 3.71 1retA1 LYS 26 H -0.16 0.38 -0.11 -0.55 8.42 7.98 1retA1 LYS 26 HA -0.11 0.02 0.34 -0.75 4.32 3.83 1retA1 LYS 26 HB2 -0.23 0.01 0.10 -0.04 1.87 1.70 1retA1 LYS 26 HB3 -0.19 0.02 -0.03 -0.04 1.79 1.55 1retA1 LYS 26 HG2 -0.08 -0.02 0.01 -0.04 1.46 1.33 1retA1 LYS 26 HG3 -0.08 0.01 0.03 -0.04 1.46 1.38 1retA1 LYS 26 HD2 -0.09 0.11 -0.05 -0.04 1.69 1.61 1retA1 LYS 26 HD3 -0.05 -0.05 -0.03 -0.04 1.68 1.52 1retA1 LYS 26 HE2 -0.05 -0.00 -0.03 -0.04 2.99 2.87 1retA1 LYS 26 HE3 -0.08 -0.04 -0.10 -0.04 2.99 2.73 1retA1 THR 27 H -0.24 0.14 -0.65 -0.55 8.28 6.97 1retA1 THR 27 HA -0.15 0.04 0.54 -0.75 4.39 4.07 1retA1 THR 27 HB -0.18 0.02 0.11 -0.04 4.32 4.22 1retA1 THR 27 HG23 -0.09 -0.03 -0.01 -0.04 1.22 1.04 1retA1 MET 28 H -0.13 0.33 -0.08 -0.55 8.47 8.05 1retA1 MET 28 HA -0.06 0.17 0.82 -0.75 4.52 4.70 1retA1 MET 28 HB2 -0.04 -0.17 0.13 -0.04 2.15 2.02 1retA1 MET 28 HB3 -0.08 0.00 -0.00 -0.04 2.03 1.91 1retA1 MET 28 HG2 -0.12 0.37 0.12 -0.04 2.63 2.96 1retA1 MET 28 HG3 -0.06 -0.19 -0.00 -0.04 2.56 2.26 1retA1 MET 28 HE3 -0.24 0.03 -0.24 -0.04 2.10 1.61 1retA1 ASN 29 H -0.04 0.04 0.05 -0.55 8.53 8.04 1retA1 ASN 29 HA -0.04 0.30 0.86 -0.75 4.76 5.12 1retA1 ASN 29 HB2 -0.02 0.01 0.14 -0.04 2.88 2.97 1retA1 ASN 29 HB3 -0.03 0.03 -0.06 -0.04 2.79 2.69 1retA1 ASN 29 HD21 -0.01 0.02 0.08 -0.04 7.03 7.08 1retA1 ASN 29 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.69 1retA1 ILE 30 H -0.05 0.35 -0.12 -0.55 8.25 7.88 1retA1 ILE 30 HA -0.02 0.10 0.65 -0.75 4.18 4.15 1retA1 ILE 30 HB -0.00 -0.07 -0.04 -0.04 1.89 1.73 1retA1 ILE 30 HG12 -0.02 -0.12 -0.17 -0.04 1.49 1.14 1retA1 ILE 30 HG13 -0.04 0.07 -0.07 -0.04 1.21 1.12 1retA1 ILE 30 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.76 1retA1 ILE 30 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 1retA1 ALA 31 H -0.02 0.12 0.11 -0.55 8.40 8.07 1retA1 ALA 31 HA -0.04 0.16 0.40 -0.75 4.34 4.11 1retA1 ALA 31 HB3 -0.01 -0.02 0.14 -0.04 1.41 1.48 1retA1 ARG 32 H -0.03 0.17 0.16 -0.55 8.46 8.21 1retA1 ARG 32 HA -0.14 0.23 0.55 -0.75 4.34 4.22 1retA1 ARG 32 HB2 -0.07 -0.04 0.04 -0.04 1.90 1.79 1retA1 ARG 32 HB3 -0.06 0.13 -0.31 -0.04 1.80 1.52 1retA1 ARG 32 HG2 0.02 0.07 0.02 -0.04 1.67 1.74 1retA1 ARG 32 HG3 0.01 -0.20 0.19 -0.04 1.67 1.63 1retA1 ARG 32 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.23 1retA1 ARG 32 HD3 0.10 0.02 -0.41 -0.04 3.22 2.89 1retA1 SER 33 H 0.02 0.11 0.02 -0.55 8.46 8.06 1retA1 SER 33 HA 0.20 0.15 0.46 -0.75 4.49 4.54 1retA1 SER 33 HB2 0.07 0.01 0.11 -0.04 3.95 4.11 1retA1 SER 33 HB3 0.06 0.01 0.02 -0.04 3.93 3.98 1retA1 THR 34 H 0.02 -0.01 -0.36 -0.55 8.28 7.39 1retA1 THR 34 HA 0.05 0.12 0.36 -0.75 4.39 4.16 1retA1 THR 34 HB 0.01 0.05 -0.03 -0.04 4.32 4.31 1retA1 THR 34 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 1retA1 VAL 35 H -0.01 0.22 -0.57 -0.55 8.24 7.33 1retA1 VAL 35 HA 0.08 0.02 0.35 -0.75 4.13 3.83 1retA1 VAL 35 HB -0.12 0.14 0.21 -0.04 2.12 2.31 1retA1 VAL 35 HG13 0.29 -0.03 -0.14 -0.04 0.97 1.04 1retA1 VAL 35 HG23 -0.05 -0.02 -0.09 -0.04 0.95 0.75 1retA1 TYR 36 H 0.04 0.38 -0.33 -0.55 8.29 7.82 1retA1 TYR 36 HA 0.06 -0.02 0.45 -0.75 4.56 4.29 1retA1 TYR 36 HB2 0.07 0.10 0.16 -0.04 3.06 3.35 1retA1 TYR 36 HB3 0.03 0.01 0.05 -0.04 2.98 3.03 1retA1 TYR 36 HD2 0.02 -0.04 -0.00 -0.04 7.15 7.09 1retA1 TYR 36 HE2 -0.05 -0.01 -0.01 -0.04 6.85 6.74 1retA1 LYS 37 H 0.12 0.32 -0.56 -0.55 8.42 7.75 1retA1 LYS 37 HA 0.07 0.04 0.39 -0.75 4.32 4.06 1retA1 LYS 37 HB2 0.06 0.22 0.15 -0.04 1.87 2.26 1retA1 LYS 37 HB3 0.04 -0.03 0.05 -0.04 1.79 1.82 1retA1 LYS 37 HG2 0.05 -0.01 0.03 -0.04 1.46 1.48 1retA1 LYS 37 HG3 0.08 0.14 0.12 -0.04 1.46 1.75 1retA1 LYS 37 HD2 0.04 -0.01 0.10 -0.04 1.69 1.78 1retA1 LYS 37 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 1retA1 LYS 37 HE2 0.05 -0.02 -0.19 -0.04 2.99 2.79 1retA1 LYS 37 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.90 1retA1 VAL 38 H 0.09 0.32 -0.39 -0.55 8.24 7.72 1retA1 VAL 38 HA 0.04 0.05 0.45 -0.75 4.13 3.91 1retA1 VAL 38 HB 0.11 0.13 0.19 -0.04 2.12 2.51 1retA1 VAL 38 HG13 0.06 -0.04 -0.09 -0.04 0.97 0.86 1retA1 VAL 38 HG23 0.07 -0.03 0.05 -0.04 0.95 1.00 1retA1 ILE 39 H 0.08 0.46 0.08 -0.55 8.25 8.32 1retA1 ILE 39 HA -0.15 0.01 0.33 -0.75 4.18 3.61 1retA1 ILE 39 HB 0.08 0.04 0.02 -0.04 1.89 1.99 1retA1 ILE 39 HG12 0.16 0.23 -0.05 -0.04 1.49 1.79 1retA1 ILE 39 HG13 -0.35 -0.05 -0.07 -0.04 1.21 0.70 1retA1 ILE 39 HG23 -0.56 0.00 0.02 -0.04 0.93 0.35 1retA1 ILE 39 HD13 -0.54 -0.01 -0.05 -0.04 0.88 0.24 1retA1 ASN 40 H 0.03 0.38 -0.57 -0.55 8.53 7.83 1retA1 ASN 40 HA -0.05 0.04 0.45 -0.75 4.76 4.45 1retA1 ASN 40 HB2 0.01 0.05 0.08 -0.04 2.88 2.98 1retA1 ASN 40 HB3 0.01 0.08 0.04 -0.04 2.79 2.89 1retA1 ASN 40 HD21 -0.01 0.06 -0.31 -0.04 7.03 6.73 1retA1 ASN 40 HD22 -0.02 -0.05 -0.05 -0.04 7.74 7.59 1retA1 GLU 41 H 0.00 0.27 -0.17 -0.55 8.60 8.15 1retA1 GLU 41 HA -0.01 0.02 0.39 -0.75 4.29 3.94 1retA1 GLU 41 HB2 0.01 0.07 0.24 -0.04 2.09 2.37 1retA1 GLU 41 HB3 0.00 -0.07 0.05 -0.04 1.99 1.93 1retA1 GLU 41 HG2 0.01 -0.05 0.08 -0.04 2.34 2.33 1retA1 GLU 41 HG3 0.01 0.22 0.20 -0.04 2.34 2.73 1retA1 SER 42 H -0.03 0.33 -0.41 -0.55 8.46 7.80 1retA1 SER 42 HA -0.05 -0.04 0.22 -0.75 4.49 3.88 1retA1 SER 42 HB2 -0.03 0.15 0.12 -0.04 3.95 4.15 1retA1 SER 42 HB3 -0.04 -0.10 0.14 -0.04 3.93 3.90 1retA1 ASN 43 H -0.01 0.04 -0.44 -0.55 8.53 7.57 1retA1 ASN 43 HA -0.00 0.19 0.30 -0.75 4.76 4.49 1retA1 ASN 43 HB2 0.00 0.03 0.03 -0.04 2.88 2.90 1retA1 ASN 43 HB3 0.00 0.05 -0.04 -0.04 2.79 2.76 1retA1 ASN 43 HD21 0.01 0.07 0.01 -0.04 7.03 7.08 1retA1 ASN 43 HD22 0.02 -0.09 -0.03 -0.04 7.74 7.60