============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 9 0.840 6.530 3.060 1.638 -99.200 -91.000 TRP 14 1.040 -2.177 -8.579 1.753 -99.200 -91.000 TRP6 14 1.020 -0.933 -10.286 0.650 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oawA13 LYS 1 HA 0.01 -0.03 0.14 -0.75 4.32 3.68 1oawA13 LYS 1 HB2 0.01 -0.06 -0.03 -0.04 1.87 1.74 1oawA13 LYS 1 HB3 0.01 0.00 0.10 -0.04 1.79 1.87 1oawA13 LYS 1 HG2 0.01 0.02 0.05 -0.04 1.46 1.49 1oawA13 LYS 1 HG3 0.00 -0.08 0.03 -0.04 1.46 1.38 1oawA13 LYS 1 HD2 0.02 0.10 0.05 -0.04 1.69 1.81 1oawA13 LYS 1 HD3 0.02 0.12 -0.19 -0.04 1.68 1.59 1oawA13 LYS 1 HE2 0.00 -0.09 -0.03 -0.04 2.99 2.83 1oawA13 LYS 1 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.91 1oawA13 LYS 2 H 0.01 0.28 0.10 -0.55 8.42 8.25 1oawA13 LYS 2 HA 0.00 0.02 0.37 -0.75 4.32 3.97 1oawA13 LYS 2 HB2 0.00 -0.10 0.10 -0.04 1.87 1.83 1oawA13 LYS 2 HB3 0.00 0.24 -0.25 -0.04 1.79 1.75 1oawA13 LYS 2 HG2 0.01 -0.00 -0.11 -0.04 1.46 1.32 1oawA13 LYS 2 HG3 0.01 -0.04 -0.20 -0.04 1.46 1.18 1oawA13 LYS 2 HD2 0.00 -0.00 -0.10 -0.04 1.69 1.55 1oawA13 LYS 2 HD3 0.01 0.02 -0.21 -0.04 1.68 1.46 1oawA13 LYS 2 HE2 0.01 -0.00 -0.08 -0.04 2.99 2.88 1oawA13 LYS 2 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 1oawA13 LYS 3 H 0.01 0.09 0.07 -0.55 8.42 8.03 1oawA13 LYS 3 HA 0.01 -0.05 0.40 -0.75 4.32 3.93 1oawA13 LYS 3 HB2 0.01 -0.06 -0.37 -0.04 1.87 1.40 1oawA13 LYS 3 HB3 0.01 0.08 0.27 -0.04 1.79 2.11 1oawA13 LYS 3 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.41 1oawA13 LYS 3 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 1oawA13 LYS 3 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 1oawA13 LYS 3 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 1oawA13 LYS 3 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1oawA13 LYS 3 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1oawA13 CYS 4 H 0.01 0.05 0.03 -0.55 8.50 8.04 1oawA13 CYS 4 HA 0.01 0.25 0.62 -0.75 4.58 4.71 1oawA13 CYS 4 HB2 0.01 -0.27 -0.63 -0.04 2.97 2.04 1oawA13 CYS 4 HB3 0.01 0.10 -0.27 -0.04 2.97 2.77 1oawA13 ILE 5 H 0.01 0.09 -0.07 -0.55 8.25 7.73 1oawA13 ILE 5 HA 0.01 0.23 0.75 -0.75 4.18 4.42 1oawA13 ILE 5 HB 0.02 0.02 0.09 -0.04 1.89 1.97 1oawA13 ILE 5 HG12 0.01 0.07 0.05 -0.04 1.49 1.58 1oawA13 ILE 5 HG13 0.01 0.05 -0.12 -0.04 1.21 1.12 1oawA13 ILE 5 HG23 0.02 -0.03 0.08 -0.04 0.93 0.96 1oawA13 ILE 5 HD13 0.02 0.06 -0.08 -0.04 0.88 0.84 1oawA13 ALA 6 H 0.02 0.16 0.18 -0.55 8.40 8.21 1oawA13 ALA 6 HA 0.01 0.04 0.93 -0.75 4.34 4.57 1oawA13 ALA 6 HB3 0.01 0.03 0.03 -0.04 1.41 1.45 1oawA13 LYS 7 H 0.02 -0.03 0.08 -0.55 8.42 7.94 1oawA13 LYS 7 HA 0.03 0.14 0.73 -0.75 4.32 4.47 1oawA13 LYS 7 HB2 0.02 -0.10 0.13 -0.04 1.87 1.89 1oawA13 LYS 7 HB3 0.04 0.11 -0.05 -0.04 1.79 1.84 1oawA13 LYS 7 HG2 0.03 0.09 -0.04 -0.04 1.46 1.50 1oawA13 LYS 7 HG3 0.02 -0.00 0.02 -0.04 1.46 1.46 1oawA13 LYS 7 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 1oawA13 LYS 7 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1oawA13 LYS 7 HE2 0.02 0.01 -0.03 -0.04 2.99 2.94 1oawA13 LYS 7 HE3 0.02 -0.06 0.01 -0.04 2.99 2.91 1oawA13 ASP 8 H 0.04 0.16 0.13 -0.55 8.40 8.19 1oawA13 ASP 8 HA 0.06 -0.08 0.33 -0.75 4.63 4.19 1oawA13 ASP 8 HB2 0.08 0.24 0.10 -0.04 2.71 3.09 1oawA13 ASP 8 HB3 0.11 -0.06 0.07 -0.04 2.70 2.78 1oawA13 TYR 9 H 0.06 0.16 0.31 -0.55 8.29 8.27 1oawA13 TYR 9 HA 0.01 0.08 0.40 -0.75 4.56 4.30 1oawA13 TYR 9 HB2 0.01 -0.11 -0.46 -0.04 3.06 2.46 1oawA13 TYR 9 HB3 0.01 0.11 0.38 -0.04 2.98 3.43 1oawA13 TYR 9 HD2 0.01 0.00 0.00 -0.04 7.15 7.12 1oawA13 TYR 9 HE2 0.01 0.04 -0.00 -0.04 6.85 6.85 1oawA13 GLY 10 H 0.01 0.07 0.14 -0.55 8.43 8.10 1oawA13 GLY 10 HA2 0.05 0.23 0.76 -0.51 4.01 4.55 1oawA13 GLY 10 HA3 0.03 -0.04 0.33 -0.51 4.01 3.83 1oawA13 ARG 11 H 0.02 0.13 0.19 -0.55 8.46 8.24 1oawA13 ARG 11 HA -0.01 0.30 1.02 -0.75 4.34 4.90 1oawA13 ARG 11 HB2 0.01 -0.08 0.20 -0.04 1.90 1.99 1oawA13 ARG 11 HB3 -0.01 0.04 0.03 -0.04 1.80 1.82 1oawA13 ARG 11 HG2 -0.00 0.15 0.05 -0.04 1.67 1.83 1oawA13 ARG 11 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 1oawA13 ARG 11 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.17 1oawA13 ARG 11 HD3 -0.01 -0.05 0.03 -0.04 3.22 3.15 1oawA13 CYS 12 H -0.01 0.33 0.00 -0.55 8.50 8.28 1oawA13 CYS 12 HA 0.02 0.18 0.84 -0.75 4.58 4.87 1oawA13 CYS 12 HB2 0.06 0.21 0.18 -0.04 2.97 3.38 1oawA13 CYS 12 HB3 0.03 0.09 -0.03 -0.04 2.97 3.01 1oawA13 LYS 13 H 0.06 0.39 0.20 -0.55 8.42 8.51 1oawA13 LYS 13 HA -0.04 0.16 0.87 -0.75 4.32 4.56 1oawA13 LYS 13 HB2 0.04 0.10 -0.01 -0.04 1.87 1.96 1oawA13 LYS 13 HB3 -0.00 0.07 -0.05 -0.04 1.79 1.76 1oawA13 LYS 13 HG2 0.03 -0.00 0.14 -0.04 1.46 1.59 1oawA13 LYS 13 HG3 0.05 -0.13 0.02 -0.04 1.46 1.36 1oawA13 LYS 13 HD2 0.01 0.06 -0.03 -0.04 1.69 1.69 1oawA13 LYS 13 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 1oawA13 LYS 13 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 1oawA13 LYS 13 HE3 0.03 -0.10 0.04 -0.04 2.99 2.92 1oawA13 TRP 14 H 0.08 0.15 0.10 -0.55 7.97 7.75 1oawA13 TRP 14 HA -0.01 0.07 0.48 -0.75 4.62 4.41 1oawA13 TRP 14 HB2 -0.01 0.01 0.13 -0.04 3.23 3.32 1oawA13 TRP 14 HB3 -0.01 0.06 -0.02 -0.04 3.23 3.22 1oawA13 TRP 14 HD1 -0.02 -0.00 -0.27 -0.04 7.22 6.89 1oawA13 TRP 14 HE1 -0.02 0.36 0.00 -0.04 10.20 10.50 1oawA13 TRP 14 HE3 -0.01 0.04 -0.01 -0.04 7.59 7.57 1oawA13 TRP 14 HZ2 -0.02 -0.10 0.05 -0.04 7.44 7.34 1oawA13 TRP 14 HZ3 -0.01 0.05 -0.04 -0.04 7.13 7.09 1oawA13 TRP 14 HH2 -0.01 -0.02 -0.03 -0.04 7.19 7.09 1oawA13 GLY 15 H 0.10 0.15 0.13 -0.55 8.43 8.26 1oawA13 GLY 15 HA2 0.03 0.02 0.35 -0.51 4.01 3.90 1oawA13 GLY 15 HA3 0.08 0.08 0.45 -0.51 4.01 4.10 1oawA13 GLY 16 H 0.11 0.13 -1.02 -0.55 8.43 7.09 1oawA13 GLY 16 HA2 0.04 0.22 0.84 -0.51 4.01 4.60 1oawA13 GLY 16 HA3 0.05 -0.10 0.24 -0.51 4.01 3.69 1oawA13 THR 17 H 0.04 0.04 0.12 -0.55 8.28 7.93 1oawA13 THR 17 HA 0.03 0.23 0.64 -0.75 4.39 4.53 1oawA13 THR 17 HB 0.02 -0.06 0.15 -0.04 4.32 4.39 1oawA13 THR 17 HG23 0.02 -0.03 0.08 -0.04 1.22 1.24 1oawA13 PRO 18 HA 0.05 0.05 0.42 -0.51 4.44 4.46 1oawA13 PRO 18 HB2 0.01 -0.07 0.22 -0.04 2.28 2.40 1oawA13 PRO 18 HB3 0.02 0.03 0.09 -0.04 2.02 2.11 1oawA13 PRO 18 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 1oawA13 PRO 18 HG3 0.01 0.10 0.05 -0.04 2.03 2.16 1oawA13 PRO 18 HD2 0.02 0.10 0.07 -0.04 3.68 3.83 1oawA13 PRO 18 HD3 0.02 0.58 0.36 -0.04 3.65 4.57 1oawA13 CYS 19 H 0.01 0.37 0.15 -0.55 8.50 8.48 1oawA13 CYS 19 HA 0.01 0.01 0.64 -0.75 4.58 4.49 1oawA13 CYS 19 HB2 0.01 0.08 -0.24 -0.04 2.97 2.77 1oawA13 CYS 19 HB3 0.01 -0.07 -0.09 -0.04 2.97 2.78 1oawA13 CYS 20 H 0.01 0.39 0.18 -0.55 8.50 8.54 1oawA13 CYS 20 HA 0.01 0.16 0.65 -0.75 4.58 4.64 1oawA13 CYS 20 HB2 0.01 -0.03 0.32 -0.04 2.97 3.22 1oawA13 CYS 20 HB3 0.01 0.03 -0.04 -0.04 2.97 2.93 1oawA13 ARG 21 H 0.01 0.16 0.15 -0.55 8.46 8.23 1oawA13 ARG 21 HA 0.01 0.08 0.32 -0.75 4.34 3.99 1oawA13 ARG 21 HB2 0.01 -0.00 -0.16 -0.04 1.90 1.70 1oawA13 ARG 21 HB3 0.01 0.07 0.07 -0.04 1.80 1.91 1oawA13 ARG 21 HG2 0.02 0.07 -0.10 -0.04 1.67 1.61 1oawA13 ARG 21 HG3 0.01 0.05 0.12 -0.04 1.67 1.82 1oawA13 ARG 21 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 1oawA13 ARG 21 HD3 0.01 -0.28 -0.16 -0.04 3.22 2.75 1oawA13 GLY 22 H 0.01 -0.24 -0.95 -0.55 8.43 6.70 1oawA13 GLY 22 HA2 0.00 0.09 0.21 -0.51 4.01 3.80 1oawA13 GLY 22 HA3 0.00 0.19 0.88 -0.51 4.01 4.57 1oawA13 ARG 23 H 0.00 -0.24 -0.19 -0.55 8.46 7.48 1oawA13 ARG 23 HA -0.00 0.18 0.37 -0.75 4.34 4.13 1oawA13 ARG 23 HB2 0.00 -0.10 -0.18 -0.04 1.90 1.58 1oawA13 ARG 23 HB3 -0.01 -0.04 -0.29 -0.04 1.80 1.42 1oawA13 ARG 23 HG2 0.01 -0.03 -0.24 -0.04 1.67 1.37 1oawA13 ARG 23 HG3 0.01 0.03 -0.20 -0.04 1.67 1.46 1oawA13 ARG 23 HD2 0.01 0.12 -0.43 -0.04 3.22 2.88 1oawA13 ARG 23 HD3 0.01 -0.16 -0.22 -0.04 3.22 2.81 1oawA13 GLY 24 H -0.01 0.39 0.14 -0.55 8.43 8.40 1oawA13 GLY 24 HA2 0.00 0.17 0.85 -0.51 4.01 4.52 1oawA13 GLY 24 HA3 -0.01 0.07 0.25 -0.51 4.01 3.82 1oawA13 CYS 25 H 0.05 0.17 -0.03 -0.55 8.50 8.14 1oawA13 CYS 25 HA 0.06 0.10 0.10 -0.75 4.58 4.09 1oawA13 CYS 25 HB2 0.13 0.05 -0.03 -0.04 2.97 3.07 1oawA13 CYS 25 HB3 0.33 -0.04 0.03 -0.04 2.97 3.26 1oawA13 ILE 26 H 0.02 0.42 0.66 -0.55 8.25 8.80 1oawA13 ILE 26 HA 0.19 0.03 0.78 -0.75 4.18 4.43 1oawA13 ILE 26 HB -0.02 0.02 0.35 -0.04 1.89 2.20 1oawA13 ILE 26 HG12 0.01 -0.04 0.08 -0.04 1.49 1.50 1oawA13 ILE 26 HG13 0.06 -0.02 0.08 -0.04 1.21 1.29 1oawA13 ILE 26 HG23 0.01 0.01 -0.05 -0.04 0.93 0.85 1oawA13 ILE 26 HD13 0.03 0.06 -0.19 -0.04 0.88 0.74 1oawA13 CYS 27 H 0.29 0.11 0.20 -0.55 8.50 8.55 1oawA13 CYS 27 HA -0.05 0.50 0.77 -0.75 4.58 5.05 1oawA13 CYS 27 HB2 -0.11 -0.06 0.02 -0.04 2.97 2.78 1oawA13 CYS 27 HB3 -0.27 -0.24 -0.05 -0.04 2.97 2.37 1oawA13 SER 28 H -0.07 -0.02 0.03 -0.55 8.46 7.85 1oawA13 SER 28 HA 0.02 0.29 0.69 -0.75 4.49 4.72 1oawA13 SER 28 HB2 -0.03 -0.20 0.19 -0.04 3.95 3.87 1oawA13 SER 28 HB3 -0.01 0.09 0.22 -0.04 3.93 4.20 1oawA13 ILE 29 H 0.07 0.31 -0.63 -0.55 8.25 7.45 1oawA13 ILE 29 HA 0.12 0.02 0.24 -0.75 4.18 3.81 1oawA13 ILE 29 HB 0.06 0.02 0.14 -0.04 1.89 2.07 1oawA13 ILE 29 HG12 0.03 -0.04 -0.30 -0.04 1.49 1.14 1oawA13 ILE 29 HG13 0.02 0.22 -0.07 -0.04 1.21 1.34 1oawA13 ILE 29 HG23 0.06 0.01 -0.09 -0.04 0.93 0.87 1oawA13 ILE 29 HD13 0.03 -0.01 0.02 -0.04 0.88 0.87 1oawA13 MET 30 H -0.05 -0.37 -0.79 -0.55 8.47 6.71 1oawA13 MET 30 HA -0.02 0.27 0.82 -0.75 4.52 4.83 1oawA13 MET 30 HB2 -0.05 -0.17 -0.03 -0.04 2.15 1.86 1oawA13 MET 30 HB3 -0.04 0.01 -0.00 -0.04 2.03 1.95 1oawA13 MET 30 HG2 -0.01 0.04 0.04 -0.04 2.63 2.66 1oawA13 MET 30 HG3 -0.01 0.25 -0.19 -0.04 2.56 2.58 1oawA13 MET 30 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.06 1oawA13 GLY 31 H -0.20 -0.23 -0.03 -0.55 8.43 7.42 1oawA13 GLY 31 HA2 -0.59 -0.02 0.26 -0.51 4.01 3.16 1oawA13 GLY 31 HA3 -0.26 0.20 0.49 -0.51 4.01 3.93 1oawA13 THR 32 H -0.19 -0.23 -0.08 -0.55 8.28 7.23 1oawA13 THR 32 HA -0.12 0.28 0.85 -0.75 4.39 4.65 1oawA13 THR 32 HB -0.07 -0.15 0.02 -0.04 4.32 4.08 1oawA13 THR 32 HG23 -0.05 0.01 -0.07 -0.04 1.22 1.07 1oawA13 ASN 33 H -0.09 -0.02 0.09 -0.55 8.53 7.97 1oawA13 ASN 33 HA -0.06 0.27 0.65 -0.75 4.76 4.87 1oawA13 ASN 33 HB2 -0.04 -0.15 0.21 -0.04 2.88 2.87 1oawA13 ASN 33 HB3 -0.01 0.11 0.15 -0.04 2.79 3.00 1oawA13 ASN 33 HD21 -0.03 -0.11 0.06 -0.04 7.03 6.90 1oawA13 ASN 33 HD22 -0.02 0.07 -0.02 -0.04 7.74 7.74 1oawA13 CYS 34 H -0.14 0.44 -0.37 -0.55 8.50 7.89 1oawA13 CYS 34 HA -0.12 0.03 0.41 -0.75 4.58 4.15 1oawA13 CYS 34 HB2 -0.20 0.14 0.10 -0.04 2.97 2.97 1oawA13 CYS 34 HB3 -0.17 0.03 -0.19 -0.04 2.97 2.60 1oawA13 GLU 35 H -0.03 0.44 0.11 -0.55 8.60 8.57 1oawA13 GLU 35 HA -0.03 -0.04 0.76 -0.75 4.29 4.23 1oawA13 GLU 35 HB2 -0.12 -0.05 -0.11 -0.04 2.09 1.77 1oawA13 GLU 35 HB3 -0.10 0.02 -0.06 -0.04 1.99 1.81 1oawA13 GLU 35 HG2 -0.02 0.06 0.24 -0.04 2.34 2.59 1oawA13 GLU 35 HG3 -0.02 -0.12 -0.51 -0.04 2.34 1.65 1oawA13 CYS 36 H -0.03 0.34 -0.02 -0.55 8.50 8.25 1oawA13 CYS 36 HA -0.02 0.07 0.32 -0.75 4.58 4.19 1oawA13 CYS 36 HB2 -0.01 -0.05 0.11 -0.04 2.97 2.98 1oawA13 CYS 36 HB3 -0.01 -0.08 -0.15 -0.04 2.97 2.69 1oawA13 LYS 37 H -0.08 0.52 0.35 -0.55 8.42 8.66 1oawA13 LYS 37 HA -0.17 0.13 0.97 -0.75 4.32 4.48 1oawA13 LYS 37 HB2 -0.20 0.08 0.21 -0.04 1.87 1.92 1oawA13 LYS 37 HB3 -0.19 -0.06 0.07 -0.04 1.79 1.57 1oawA13 LYS 37 HG2 -1.72 -0.02 0.06 -0.04 1.46 -0.26 1oawA13 LYS 37 HG3 -0.79 0.02 -0.49 -0.04 1.46 0.15 1oawA13 LYS 37 HD2 -0.29 -0.00 0.01 -0.04 1.69 1.36 1oawA13 LYS 37 HD3 -0.65 -0.00 -0.01 -0.04 1.68 0.97 1oawA13 LYS 37 HE2 -0.72 -0.02 -0.15 -0.04 2.99 2.05 1oawA13 LYS 37 HE3 -0.24 0.17 -0.01 -0.04 2.99 2.87 1oawA13 PRO 38 HA 0.00 0.11 0.50 -0.51 4.44 4.54 1oawA13 PRO 38 HB2 0.03 0.10 0.16 -0.04 2.28 2.52 1oawA13 PRO 38 HB3 0.02 0.03 0.04 -0.04 2.02 2.06 1oawA13 PRO 38 HG2 0.08 0.03 0.01 -0.04 2.03 2.10 1oawA13 PRO 38 HG3 0.06 0.05 0.05 -0.04 2.03 2.14 1oawA13 PRO 38 HD2 0.07 0.14 0.17 -0.04 3.68 4.01 1oawA13 PRO 38 HD3 0.03 0.08 0.21 -0.04 3.65 3.94 1oawA13 ARG 39 H -0.01 0.38 -0.51 -0.55 8.46 7.76 1oawA13 ARG 39 HA 0.01 0.01 0.28 -0.75 4.34 3.89 1oawA13 ARG 39 HB2 0.01 -0.02 -0.29 -0.04 1.90 1.55 1oawA13 ARG 39 HB3 0.01 0.02 0.25 -0.04 1.80 2.04 1oawA13 ARG 39 HG2 0.01 0.00 0.04 -0.04 1.67 1.68 1oawA13 ARG 39 HG3 0.01 -0.01 0.08 -0.04 1.67 1.71 1oawA13 ARG 39 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.21 1oawA13 ARG 39 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1oawA13 LEU 40 H 0.05 0.08 -0.22 -0.55 8.37 7.74 1oawA13 LEU 40 HA 0.05 0.16 0.59 -0.75 4.35 4.39 1oawA13 LEU 40 HB2 0.05 0.30 -0.34 -0.04 1.64 1.60 1oawA13 LEU 40 HB3 0.08 -0.17 -0.12 -0.04 1.64 1.39 1oawA13 LEU 40 HG 0.04 -0.18 0.10 -0.04 1.64 1.55 1oawA13 LEU 40 HD13 0.03 0.05 0.13 -0.04 0.93 1.09 1oawA13 LEU 40 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 1oawA13 ILE 41 H 0.05 0.21 0.03 -0.55 8.25 7.99 1oawA13 ILE 41 HA 0.13 0.15 0.67 -0.75 4.18 4.38 1oawA13 ILE 41 HB 0.03 0.04 0.14 -0.04 1.89 2.06 1oawA13 ILE 41 HG12 0.04 0.03 -0.03 -0.04 1.49 1.49 1oawA13 ILE 41 HG13 0.06 -0.04 -0.24 -0.04 1.21 0.95 1oawA13 ILE 41 HG23 0.03 0.02 0.02 -0.04 0.93 0.96 1oawA13 ILE 41 HD13 0.03 0.02 0.01 -0.04 0.88 0.89 1oawA13 MET 42 H 0.15 0.15 -0.64 -0.55 8.47 7.59 1oawA13 MET 42 HA 0.01 0.06 0.26 -0.75 4.52 4.09 1oawA13 MET 42 HB2 0.16 -0.00 0.05 -0.04 2.15 2.31 1oawA13 MET 42 HB3 -0.03 -0.09 0.03 -0.04 2.03 1.91 1oawA13 MET 42 HG2 0.01 0.00 -0.06 -0.04 2.63 2.54 1oawA13 MET 42 HG3 0.03 0.02 -0.02 -0.04 2.56 2.55 1oawA13 MET 42 HE3 0.04 -0.02 -0.00 -0.04 2.10 2.08 1oawA13 GLU 43 H -0.46 0.04 -0.12 -0.55 8.60 7.52 1oawA13 GLU 43 HA -0.48 -0.09 0.21 -0.75 4.29 3.17 1oawA13 GLU 43 HB2 -0.23 -0.06 -0.35 -0.04 2.09 1.41 1oawA13 GLU 43 HB3 -0.13 0.15 0.07 -0.04 1.99 2.03 1oawA13 GLU 43 HG2 -0.20 -0.06 -0.14 -0.04 2.34 1.90 1oawA13 GLU 43 HG3 -0.40 -0.01 -0.07 -0.04 2.34 1.82 1oawA13 GLY 44 H -0.16 -0.06 -0.13 -0.55 8.43 7.53 1oawA13 GLY 44 HA2 -0.06 0.35 0.68 -0.51 4.01 4.48 1oawA13 GLY 44 HA3 -0.06 -0.13 0.38 -0.51 4.01 3.70 1oawA13 LEU 45 H -0.04 0.03 0.14 -0.55 8.37 7.95 1oawA13 LEU 45 HA -0.03 0.29 0.71 -0.75 4.35 4.56 1oawA13 LEU 45 HB2 -0.02 0.08 0.17 -0.04 1.64 1.83 1oawA13 LEU 45 HB3 -0.02 0.01 0.08 -0.04 1.64 1.67 1oawA13 LEU 45 HG -0.03 -0.19 -0.19 -0.04 1.64 1.19 1oawA13 LEU 45 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.89 1oawA13 LEU 45 HD23 -0.01 0.00 0.03 -0.04 0.89 0.86 1oawA13 GLY 46 H -0.08 -0.07 -0.52 -0.55 8.43 7.21 1oawA13 GLY 46 HA2 -0.06 0.07 0.18 -0.51 4.01 3.69 1oawA13 GLY 46 HA3 -0.03 0.27 0.85 -0.51 4.01 4.59 1oawA13 LEU 47 H -0.05 -0.26 -0.03 -0.55 8.37 7.48 1oawA13 LEU 47 HA -0.00 0.35 0.91 -0.75 4.35 4.86 1oawA13 LEU 47 HB2 -0.01 0.03 -0.16 -0.04 1.64 1.46 1oawA13 LEU 47 HB3 -0.01 -0.12 0.05 -0.04 1.64 1.53 1oawA13 LEU 47 HG 0.01 -0.02 -0.03 -0.04 1.64 1.56 1oawA13 LEU 47 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.85 1oawA13 LEU 47 HD23 0.01 0.06 0.02 -0.04 0.89 0.94 1oawA13 ALA 48 H -0.04 -0.00 0.09 -0.55 8.40 7.91 1oawA13 ALA 48 HA -0.03 0.03 0.20 -0.75 4.34 3.79 1oawA13 ALA 48 HB3 -0.09 0.03 -0.04 -0.04 1.41 1.27