============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 10 1.000 -4.411 -5.927 -9.780 -99.200 -91.000 TRP 14 1.040 5.340 -3.061 -9.593 -99.200 -91.000 TRP6 14 1.020 4.660 -1.773 -7.770 -99.200 -91.000 TYR 38 0.840 -7.343 0.541 -0.585 -99.200 -91.000 PHE 45 1.000 -9.011 4.815 -7.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1arqA16 MET 1 HA 0.01 -0.05 0.01 -0.75 4.52 3.74 1arqA16 MET 1 HB2 0.03 0.04 0.02 -0.04 2.15 2.19 1arqA16 MET 1 HB3 0.02 0.01 -0.05 -0.04 2.03 1.97 1arqA16 MET 1 HG2 0.01 -0.06 -0.01 -0.04 2.63 2.53 1arqA16 MET 1 HG3 0.02 0.03 0.00 -0.04 2.56 2.58 1arqA16 MET 1 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.04 1arqA16 LYS 2 H 0.02 0.27 -0.11 -0.55 8.42 8.04 1arqA16 LYS 2 HA 0.02 0.02 0.07 -0.75 4.32 3.68 1arqA16 LYS 2 HB2 0.02 0.01 0.06 -0.04 1.87 1.92 1arqA16 LYS 2 HB3 0.02 0.03 0.17 -0.04 1.79 1.96 1arqA16 LYS 2 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.38 1arqA16 LYS 2 HG3 0.02 -0.00 -0.01 -0.04 1.46 1.42 1arqA16 LYS 2 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1arqA16 LYS 2 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 1arqA16 LYS 2 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 1arqA16 LYS 2 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 1arqA16 GLY 3 H 0.01 0.35 0.19 -0.55 8.43 8.43 1arqA16 GLY 3 HA2 0.01 0.00 0.35 -0.51 4.01 3.86 1arqA16 GLY 3 HA3 0.01 0.06 0.26 -0.51 4.01 3.82 1arqA16 MET 4 H 0.01 0.52 0.11 -0.55 8.47 8.55 1arqA16 MET 4 HA 0.00 0.08 0.50 -0.75 4.52 4.34 1arqA16 MET 4 HB2 0.00 -0.04 0.02 -0.04 2.15 2.10 1arqA16 MET 4 HB3 0.00 0.05 0.17 -0.04 2.03 2.21 1arqA16 MET 4 HG2 0.00 0.03 -0.02 -0.04 2.63 2.60 1arqA16 MET 4 HG3 0.00 -0.01 0.00 -0.04 2.56 2.51 1arqA16 MET 4 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.05 1arqA16 SER 5 H 0.00 0.30 -0.10 -0.55 8.46 8.11 1arqA16 SER 5 HA 0.01 -0.01 0.16 -0.75 4.49 3.89 1arqA16 SER 5 HB2 0.00 -0.04 0.04 -0.04 3.95 3.91 1arqA16 SER 5 HB3 0.00 -0.04 -0.17 -0.04 3.93 3.69 1arqA16 LYS 6 H 0.01 0.59 -0.26 -0.55 8.42 8.20 1arqA16 LYS 6 HA 0.00 0.05 0.73 -0.75 4.32 4.34 1arqA16 LYS 6 HB2 0.00 0.04 0.06 -0.04 1.87 1.94 1arqA16 LYS 6 HB3 0.00 -0.05 0.04 -0.04 1.79 1.74 1arqA16 LYS 6 HG2 -0.00 -0.02 -0.15 -0.04 1.46 1.24 1arqA16 LYS 6 HG3 0.00 0.05 -0.67 -0.04 1.46 0.80 1arqA16 LYS 6 HD2 0.00 0.04 -0.03 -0.04 1.69 1.66 1arqA16 LYS 6 HD3 -0.00 -0.06 -0.04 -0.04 1.68 1.54 1arqA16 LYS 6 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1arqA16 LYS 6 HE3 -0.00 0.00 -0.10 -0.04 2.99 2.85 1arqA16 MET 7 H 0.01 0.12 0.01 -0.55 8.47 8.06 1arqA16 MET 7 HA 0.02 0.10 0.52 -0.75 4.52 4.41 1arqA16 MET 7 HB2 0.00 0.01 0.08 -0.04 2.15 2.20 1arqA16 MET 7 HB3 0.00 -0.03 0.12 -0.04 2.03 2.08 1arqA16 MET 7 HG2 -0.01 -0.05 -0.04 -0.04 2.63 2.48 1arqA16 MET 7 HG3 0.01 0.10 -0.24 -0.04 2.56 2.39 1arqA16 MET 7 HE3 -0.05 -0.02 -0.02 -0.04 2.10 1.97 1arqA16 PRO 8 HA 0.01 -0.02 0.58 -0.51 4.44 4.51 1arqA16 PRO 8 HB2 0.03 -0.02 0.06 -0.04 2.28 2.31 1arqA16 PRO 8 HB3 -0.00 0.03 0.05 -0.04 2.02 2.05 1arqA16 PRO 8 HG2 0.03 -0.03 0.09 -0.04 2.03 2.08 1arqA16 PRO 8 HG3 0.01 0.19 0.03 -0.04 2.03 2.22 1arqA16 PRO 8 HD2 0.06 0.01 0.20 -0.04 3.68 3.91 1arqA16 PRO 8 HD3 0.03 0.29 0.44 -0.04 3.65 4.37 1arqA16 GLN 9 H 0.02 0.18 0.14 -0.55 8.47 8.26 1arqA16 GLN 9 HA 0.06 0.07 0.56 -0.75 4.36 4.29 1arqA16 GLN 9 HB2 0.02 0.07 0.09 -0.04 2.15 2.28 1arqA16 GLN 9 HB3 0.01 0.03 0.16 -0.04 2.02 2.18 1arqA16 GLN 9 HG2 -0.00 -0.04 0.15 -0.04 2.40 2.47 1arqA16 GLN 9 HG3 -0.00 -0.00 0.01 -0.04 2.39 2.36 1arqA16 GLN 9 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.94 1arqA16 GLN 9 HE22 -0.00 0.06 0.06 -0.04 7.69 7.76 1arqA16 PHE 10 H 0.26 0.16 -0.10 -0.55 8.34 8.10 1arqA16 PHE 10 HA -0.03 0.15 0.75 -0.75 4.62 4.74 1arqA16 PHE 10 HB2 -0.06 -0.01 0.01 -0.04 3.15 3.05 1arqA16 PHE 10 HB3 -0.09 -0.03 -0.29 -0.04 3.06 2.61 1arqA16 PHE 10 HD2 -0.03 0.03 -0.10 -0.04 7.28 7.13 1arqA16 PHE 10 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1arqA16 PHE 10 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 1arqA16 ASN 11 H 0.13 0.23 -0.07 -0.55 8.53 8.27 1arqA16 ASN 11 HA 0.00 0.13 0.69 -0.75 4.76 4.83 1arqA16 ASN 11 HB2 -0.01 0.05 -0.06 -0.04 2.88 2.83 1arqA16 ASN 11 HB3 -0.00 -0.01 0.18 -0.04 2.79 2.92 1arqA16 ASN 11 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 1arqA16 ASN 11 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.69 1arqA16 LEU 12 H -0.11 0.19 -0.04 -0.55 8.37 7.86 1arqA16 LEU 12 HA -0.07 0.25 1.02 -0.75 4.35 4.80 1arqA16 LEU 12 HB2 -0.67 -0.03 -0.03 -0.04 1.64 0.87 1arqA16 LEU 12 HB3 -1.01 0.02 -0.17 -0.04 1.64 0.44 1arqA16 LEU 12 HG -0.21 -0.08 -0.18 -0.04 1.64 1.12 1arqA16 LEU 12 HD13 -0.83 0.00 -0.07 -0.04 0.93 -0.01 1arqA16 LEU 12 HD23 -0.10 0.03 -0.01 -0.04 0.89 0.77 1arqA16 ARG 13 H 0.00 0.24 0.04 -0.55 8.46 8.19 1arqA16 ARG 13 HA 0.00 0.19 0.98 -0.75 4.34 4.76 1arqA16 ARG 13 HB2 0.07 0.01 -0.02 -0.04 1.90 1.92 1arqA16 ARG 13 HB3 0.03 0.03 -0.08 -0.04 1.80 1.73 1arqA16 ARG 13 HG2 0.11 -0.00 0.12 -0.04 1.67 1.86 1arqA16 ARG 13 HG3 0.06 0.01 -0.01 -0.04 1.67 1.69 1arqA16 ARG 13 HD2 0.06 0.01 0.01 -0.04 3.22 3.26 1arqA16 ARG 13 HD3 0.03 0.02 -0.05 -0.04 3.22 3.18 1arqA16 TRP 14 H 0.18 0.25 0.13 -0.55 7.97 7.99 1arqA16 TRP 14 HA 0.01 0.21 0.77 -0.75 4.62 4.85 1arqA16 TRP 14 HB2 0.00 -0.02 -0.06 -0.04 3.23 3.11 1arqA16 TRP 14 HB3 0.00 0.02 0.03 -0.04 3.23 3.24 1arqA16 TRP 14 HD1 0.01 0.34 -0.19 -0.04 7.22 7.34 1arqA16 TRP 14 HE1 0.00 0.03 -0.06 -0.04 10.20 10.13 1arqA16 TRP 14 HE3 -0.01 -0.05 -0.10 -0.04 7.59 7.39 1arqA16 TRP 14 HZ2 -0.04 0.04 -0.04 -0.04 7.44 7.35 1arqA16 TRP 14 HZ3 -0.02 -0.01 -0.08 -0.04 7.13 6.97 1arqA16 TRP 14 HH2 -0.04 0.02 -0.05 -0.04 7.19 7.09 1arqA16 PRO 15 HA 0.07 0.12 0.57 -0.51 4.44 4.70 1arqA16 PRO 15 HB2 0.01 -0.19 0.02 -0.04 2.28 2.08 1arqA16 PRO 15 HB3 0.02 0.10 0.12 -0.04 2.02 2.21 1arqA16 PRO 15 HG2 -0.06 0.06 0.10 -0.04 2.03 2.09 1arqA16 PRO 15 HG3 -0.00 0.12 0.09 -0.04 2.03 2.20 1arqA16 PRO 15 HD2 -0.06 0.08 0.22 -0.04 3.68 3.87 1arqA16 PRO 15 HD3 0.04 0.23 0.19 -0.04 3.65 4.07 1arqA16 ARG 16 H 0.05 0.21 0.17 -0.55 8.46 8.35 1arqA16 ARG 16 HA 0.05 0.00 0.35 -0.75 4.34 3.99 1arqA16 ARG 16 HB2 0.05 0.00 0.12 -0.04 1.90 2.03 1arqA16 ARG 16 HB3 0.03 0.04 0.16 -0.04 1.80 2.00 1arqA16 ARG 16 HG2 0.03 0.01 -0.03 -0.04 1.67 1.64 1arqA16 ARG 16 HG3 0.04 -0.05 0.10 -0.04 1.67 1.72 1arqA16 ARG 16 HD2 0.02 0.02 0.03 -0.04 3.22 3.25 1arqA16 ARG 16 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 1arqA16 GLU 17 H 0.03 0.08 -0.31 -0.55 8.60 7.86 1arqA16 GLU 17 HA 0.02 0.05 0.09 -0.75 4.29 3.70 1arqA16 GLU 17 HB2 0.00 0.00 0.07 -0.04 2.09 2.12 1arqA16 GLU 17 HB3 -0.00 0.07 0.05 -0.04 1.99 2.07 1arqA16 GLU 17 HG2 0.00 0.08 0.03 -0.04 2.34 2.40 1arqA16 GLU 17 HG3 0.01 -0.02 0.02 -0.04 2.34 2.32 1arqA16 VAL 18 H 0.03 0.30 -0.26 -0.55 8.24 7.77 1arqA16 VAL 18 HA -0.02 0.05 0.27 -0.75 4.13 3.68 1arqA16 VAL 18 HB 0.05 0.15 0.17 -0.04 2.12 2.46 1arqA16 VAL 18 HG13 -0.26 0.01 -0.02 -0.04 0.97 0.66 1arqA16 VAL 18 HG23 -0.14 -0.01 0.04 -0.04 0.95 0.81 1arqA16 LEU 19 H 0.13 0.40 -0.10 -0.55 8.37 8.26 1arqA16 LEU 19 HA 0.17 -0.02 0.15 -0.75 4.35 3.89 1arqA16 LEU 19 HB2 0.10 0.21 0.19 -0.04 1.64 2.09 1arqA16 LEU 19 HB3 0.07 -0.03 0.05 -0.04 1.64 1.69 1arqA16 LEU 19 HG 0.28 -0.09 -0.03 -0.04 1.64 1.76 1arqA16 LEU 19 HD13 0.15 0.03 -0.18 -0.04 0.93 0.88 1arqA16 LEU 19 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 1arqA16 ASP 20 H 0.05 0.49 -0.29 -0.55 8.40 8.10 1arqA16 ASP 20 HA 0.03 -0.02 0.27 -0.75 4.63 4.15 1arqA16 ASP 20 HB2 0.02 0.23 0.13 -0.04 2.71 3.05 1arqA16 ASP 20 HB3 0.02 -0.03 0.05 -0.04 2.70 2.70 1arqA16 LEU 21 H 0.03 0.52 0.01 -0.55 8.37 8.38 1arqA16 LEU 21 HA 0.01 -0.02 0.32 -0.75 4.35 3.91 1arqA16 LEU 21 HB2 0.00 -0.02 0.10 -0.04 1.64 1.68 1arqA16 LEU 21 HB3 0.00 0.07 0.19 -0.04 1.64 1.87 1arqA16 LEU 21 HG 0.00 -0.01 -0.05 -0.04 1.64 1.54 1arqA16 LEU 21 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 1arqA16 LEU 21 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.83 1arqA16 VAL 22 H 0.05 0.77 -0.03 -0.55 8.24 8.48 1arqA16 VAL 22 HA 0.05 -0.03 0.16 -0.75 4.13 3.56 1arqA16 VAL 22 HB 0.11 0.18 0.11 -0.04 2.12 2.47 1arqA16 VAL 22 HG13 0.10 -0.03 -0.07 -0.04 0.97 0.93 1arqA16 VAL 22 HG23 0.18 0.05 -0.08 -0.04 0.95 1.06 1arqA16 ARG 23 H 0.04 0.66 -0.15 -0.55 8.46 8.47 1arqA16 ARG 23 HA 0.02 -0.10 0.28 -0.75 4.34 3.78 1arqA16 ARG 23 HB2 0.02 0.21 0.24 -0.04 1.90 2.34 1arqA16 ARG 23 HB3 0.02 -0.04 0.15 -0.04 1.80 1.88 1arqA16 ARG 23 HG2 0.02 -0.09 0.06 -0.04 1.67 1.62 1arqA16 ARG 23 HG3 0.03 0.03 0.07 -0.04 1.67 1.76 1arqA16 ARG 23 HD2 0.03 0.03 -0.08 -0.04 3.22 3.15 1arqA16 ARG 23 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 1arqA16 LYS 24 H 0.02 0.51 -0.04 -0.55 8.42 8.35 1arqA16 LYS 24 HA 0.01 -0.03 0.08 -0.75 4.32 3.63 1arqA16 LYS 24 HB2 0.01 -0.04 0.11 -0.04 1.87 1.91 1arqA16 LYS 24 HB3 0.01 0.13 0.23 -0.04 1.79 2.12 1arqA16 LYS 24 HG2 0.01 -0.03 0.02 -0.04 1.46 1.41 1arqA16 LYS 24 HG3 0.01 0.02 -0.08 -0.04 1.46 1.37 1arqA16 LYS 24 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 1arqA16 LYS 24 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1arqA16 LYS 24 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1arqA16 LYS 24 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1arqA16 VAL 25 H 0.02 0.62 0.00 -0.55 8.24 8.33 1arqA16 VAL 25 HA 0.01 -0.02 0.21 -0.75 4.13 3.58 1arqA16 VAL 25 HB 0.02 0.09 0.17 -0.04 2.12 2.36 1arqA16 VAL 25 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.88 1arqA16 VAL 25 HG23 0.01 0.04 0.03 -0.04 0.95 0.98 1arqA16 ALA 26 H 0.02 0.81 0.10 -0.55 8.40 8.78 1arqA16 ALA 26 HA 0.01 -0.07 0.13 -0.75 4.34 3.66 1arqA16 ALA 26 HB3 0.02 -0.01 -0.01 -0.04 1.41 1.37 1arqA16 GLU 27 H 0.01 0.61 -0.06 -0.55 8.60 8.61 1arqA16 GLU 27 HA 0.00 -0.02 0.32 -0.75 4.29 3.84 1arqA16 GLU 27 HB2 0.01 0.22 0.13 -0.04 2.09 2.41 1arqA16 GLU 27 HB3 0.00 -0.07 0.07 -0.04 1.99 1.96 1arqA16 GLU 27 HG2 0.00 -0.07 0.05 -0.04 2.34 2.28 1arqA16 GLU 27 HG3 0.01 0.04 0.15 -0.04 2.34 2.49 1arqA16 GLU 28 H 0.01 0.60 0.06 -0.55 8.60 8.72 1arqA16 GLU 28 HA 0.00 -0.06 0.31 -0.75 4.29 3.80 1arqA16 GLU 28 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 1arqA16 GLU 28 HB3 0.01 0.11 0.19 -0.04 1.99 2.26 1arqA16 GLU 28 HG2 0.00 -0.01 -0.09 -0.04 2.34 2.20 1arqA16 GLU 28 HG3 0.00 -0.02 0.07 -0.04 2.34 2.35 1arqA16 ASN 29 H 0.01 0.64 -0.04 -0.55 8.53 8.59 1arqA16 ASN 29 HA 0.00 -0.00 0.38 -0.75 4.76 4.39 1arqA16 ASN 29 HB2 0.01 0.02 0.04 -0.04 2.88 2.91 1arqA16 ASN 29 HB3 0.01 -0.07 0.09 -0.04 2.79 2.77 1arqA16 ASN 29 HD21 0.01 -0.07 -0.03 -0.04 7.03 6.90 1arqA16 ASN 29 HD22 0.01 0.02 -0.05 -0.04 7.74 7.67 1arqA16 GLY 30 H 0.00 0.40 -0.35 -0.55 8.43 7.94 1arqA16 GLY 30 HA2 0.00 0.05 0.28 -0.51 4.01 3.84 1arqA16 GLY 30 HA3 0.00 0.03 0.68 -0.51 4.01 4.21 1arqA16 ARG 31 H 0.00 0.74 0.11 -0.55 8.46 8.76 1arqA16 ARG 31 HA -0.01 0.16 0.89 -0.75 4.34 4.63 1arqA16 ARG 31 HB2 0.01 0.04 -0.10 -0.04 1.90 1.80 1arqA16 ARG 31 HB3 0.00 -0.09 -0.17 -0.04 1.80 1.50 1arqA16 ARG 31 HG2 0.01 -0.05 -0.17 -0.04 1.67 1.42 1arqA16 ARG 31 HG3 -0.00 0.09 -0.17 -0.04 1.67 1.55 1arqA16 ARG 31 HD2 0.01 0.02 -0.18 -0.04 3.22 3.03 1arqA16 ARG 31 HD3 0.01 0.06 -0.56 -0.04 3.22 2.68 1arqA16 SER 32 H -0.01 0.13 0.13 -0.55 8.46 8.16 1arqA16 SER 32 HA -0.01 0.30 0.75 -0.75 4.49 4.78 1arqA16 SER 32 HB2 -0.01 0.13 0.04 -0.04 3.95 4.06 1arqA16 SER 32 HB3 -0.02 -0.03 0.10 -0.04 3.93 3.93 1arqA16 VAL 33 H -0.00 0.23 0.14 -0.55 8.24 8.05 1arqA16 VAL 33 HA 0.02 0.07 0.22 -0.75 4.13 3.68 1arqA16 VAL 33 HB -0.00 -0.04 0.16 -0.04 2.12 2.19 1arqA16 VAL 33 HG13 0.01 0.02 -0.11 -0.04 0.97 0.84 1arqA16 VAL 33 HG23 0.02 0.04 -0.02 -0.04 0.95 0.95 1arqA16 ASN 34 H -0.02 0.07 -0.25 -0.55 8.53 7.78 1arqA16 ASN 34 HA -0.04 0.09 0.32 -0.75 4.76 4.37 1arqA16 ASN 34 HB2 -0.05 0.01 0.09 -0.04 2.88 2.90 1arqA16 ASN 34 HB3 -0.05 -0.01 0.11 -0.04 2.79 2.80 1arqA16 ASN 34 HD21 -0.05 0.06 0.00 -0.04 7.03 7.00 1arqA16 ASN 34 HD22 -0.06 -0.01 0.00 -0.04 7.74 7.63 1arqA16 SER 35 H -0.04 0.16 -0.13 -0.55 8.46 7.90 1arqA16 SER 35 HA -0.07 0.07 0.18 -0.75 4.49 3.92 1arqA16 SER 35 HB2 -0.10 -0.01 0.06 -0.04 3.95 3.86 1arqA16 SER 35 HB3 -0.04 -0.02 0.09 -0.04 3.93 3.92 1arqA16 GLU 36 H 0.01 0.52 -0.16 -0.55 8.60 8.42 1arqA16 GLU 36 HA 0.03 0.05 0.45 -0.75 4.29 4.07 1arqA16 GLU 36 HB2 0.02 0.02 -0.07 -0.04 2.09 2.01 1arqA16 GLU 36 HB3 0.02 -0.03 -0.09 -0.04 1.99 1.85 1arqA16 GLU 36 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.26 1arqA16 GLU 36 HG3 0.04 0.02 -0.26 -0.04 2.34 2.10 1arqA16 ILE 37 H 0.03 0.66 -0.07 -0.55 8.25 8.33 1arqA16 ILE 37 HA 0.06 -0.02 0.35 -0.75 4.18 3.82 1arqA16 ILE 37 HB 0.00 0.13 0.13 -0.04 1.89 2.11 1arqA16 ILE 37 HG12 0.20 -0.04 -0.01 -0.04 1.49 1.60 1arqA16 ILE 37 HG13 0.08 0.01 0.04 -0.04 1.21 1.30 1arqA16 ILE 37 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.79 1arqA16 ILE 37 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.70 1arqA16 TYR 38 H 0.10 0.47 -0.12 -0.55 8.29 8.19 1arqA16 TYR 38 HA -0.11 -0.02 0.30 -0.75 4.56 3.98 1arqA16 TYR 38 HB2 -0.07 0.03 0.09 -0.04 3.06 3.08 1arqA16 TYR 38 HB3 -0.06 0.10 0.19 -0.04 2.98 3.17 1arqA16 TYR 38 HD2 -0.08 0.00 -0.05 -0.04 7.15 6.98 1arqA16 TYR 38 HE2 -0.05 0.01 -0.04 -0.04 6.85 6.73 1arqA16 GLN 39 H 0.16 0.51 -0.12 -0.55 8.47 8.48 1arqA16 GLN 39 HA -0.09 0.02 0.08 -0.75 4.36 3.61 1arqA16 GLN 39 HB2 0.03 -0.04 0.09 -0.04 2.15 2.19 1arqA16 GLN 39 HB3 0.15 -0.02 0.06 -0.04 2.02 2.17 1arqA16 GLN 39 HG2 0.05 -0.04 -0.00 -0.04 2.40 2.37 1arqA16 GLN 39 HG3 0.07 0.20 0.10 -0.04 2.39 2.72 1arqA16 GLN 39 HE21 0.02 -0.09 -0.00 -0.04 6.97 6.85 1arqA16 GLN 39 HE22 0.03 0.37 0.22 -0.04 7.69 8.27 1arqA16 ARG 40 H -0.00 0.45 -0.13 -0.55 8.46 8.23 1arqA16 ARG 40 HA -0.01 0.02 0.35 -0.75 4.34 3.93 1arqA16 ARG 40 HB2 0.01 0.07 0.15 -0.04 1.90 2.09 1arqA16 ARG 40 HB3 0.00 -0.03 0.09 -0.04 1.80 1.82 1arqA16 ARG 40 HG2 0.02 0.14 0.04 -0.04 1.67 1.82 1arqA16 ARG 40 HG3 0.01 -0.04 -0.01 -0.04 1.67 1.60 1arqA16 ARG 40 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 1arqA16 ARG 40 HD3 0.00 -0.02 -0.09 -0.04 3.22 3.07 1arqA16 VAL 41 H -0.11 0.56 -0.03 -0.55 8.24 8.11 1arqA16 VAL 41 HA -0.05 0.02 0.18 -0.75 4.13 3.53 1arqA16 VAL 41 HB -0.30 0.15 0.15 -0.04 2.12 2.08 1arqA16 VAL 41 HG13 -0.13 -0.02 0.01 -0.04 0.97 0.79 1arqA16 VAL 41 HG23 -0.04 0.03 0.03 -0.04 0.95 0.93 1arqA16 MET 42 H -0.32 0.33 -0.23 -0.55 8.47 7.70 1arqA16 MET 42 HA -0.75 0.07 0.37 -0.75 4.52 3.46 1arqA16 MET 42 HB2 -0.32 0.07 -0.04 -0.04 2.15 1.81 1arqA16 MET 42 HB3 -0.27 -0.03 -0.06 -0.04 2.03 1.62 1arqA16 MET 42 HG2 -1.20 -0.04 -0.07 -0.04 2.63 1.27 1arqA16 MET 42 HG3 -0.90 0.28 -0.01 -0.04 2.56 1.90 1arqA16 MET 42 HE3 -0.11 -0.00 -0.04 -0.04 2.10 1.91 1arqA16 GLU 43 H -0.08 0.70 0.06 -0.55 8.60 8.73 1arqA16 GLU 43 HA 0.02 0.01 0.61 -0.75 4.29 4.17 1arqA16 GLU 43 HB2 0.00 -0.04 0.14 -0.04 2.09 2.15 1arqA16 GLU 43 HB3 -0.01 0.15 0.20 -0.04 1.99 2.28 1arqA16 GLU 43 HG2 0.01 0.03 -0.15 -0.04 2.34 2.19 1arqA16 GLU 43 HG3 0.01 -0.05 0.01 -0.04 2.34 2.28 1arqA16 SER 44 H 0.02 0.47 -0.26 -0.55 8.46 8.15 1arqA16 SER 44 HA 0.06 -0.01 0.23 -0.75 4.49 4.01 1arqA16 SER 44 HB2 0.11 0.34 0.11 -0.04 3.95 4.47 1arqA16 SER 44 HB3 0.08 0.04 -0.35 -0.04 3.93 3.65 1arqA16 PHE 45 H 0.34 0.10 -0.36 -0.55 8.34 7.87 1arqA16 PHE 45 HA -0.02 -0.02 0.09 -0.75 4.62 3.91 1arqA16 PHE 45 HB2 -0.05 0.27 0.09 -0.04 3.15 3.42 1arqA16 PHE 45 HB3 -0.03 -0.07 0.01 -0.04 3.06 2.92 1arqA16 PHE 45 HD2 -0.05 0.10 0.00 -0.04 7.28 7.29 1arqA16 PHE 45 HE2 -0.04 -0.02 -0.04 -0.04 7.38 7.24 1arqA16 PHE 45 HZ -0.03 -0.03 -0.03 -0.04 7.32 7.19 1arqA16 LYS 46 H 0.11 0.44 -0.41 -0.55 8.42 8.01 1arqA16 LYS 46 HA 0.03 -0.00 0.49 -0.75 4.32 4.09 1arqA16 LYS 46 HB2 0.04 0.31 0.18 -0.04 1.87 2.35 1arqA16 LYS 46 HB3 0.02 -0.08 0.10 -0.04 1.79 1.80 1arqA16 LYS 46 HG2 0.03 -0.05 0.08 -0.04 1.46 1.47 1arqA16 LYS 46 HG3 0.03 -0.06 0.08 -0.04 1.46 1.48 1arqA16 LYS 46 HD2 0.09 0.05 0.07 -0.04 1.69 1.85 1arqA16 LYS 46 HD3 0.04 0.01 0.21 -0.04 1.68 1.90 1arqA16 LYS 46 HE2 0.04 -0.05 -0.01 -0.04 2.99 2.93 1arqA16 LYS 46 HE3 0.04 -0.02 -0.07 -0.04 2.99 2.90 1arqA16 LYS 47 H 0.03 0.48 -0.45 -0.55 8.42 7.93 1arqA16 LYS 47 HA -0.00 0.06 0.45 -0.75 4.32 4.08 1arqA16 LYS 47 HB2 0.02 -0.02 0.18 -0.04 1.87 2.01 1arqA16 LYS 47 HB3 0.00 0.02 0.11 -0.04 1.79 1.89 1arqA16 LYS 47 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.35 1arqA16 LYS 47 HG3 0.02 0.00 -0.05 -0.04 1.46 1.39 1arqA16 LYS 47 HD2 0.01 -0.03 0.09 -0.04 1.69 1.73 1arqA16 LYS 47 HD3 0.01 0.09 0.07 -0.04 1.68 1.81 1arqA16 LYS 47 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 1arqA16 LYS 47 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.93 1arqA16 GLU 48 H -0.03 0.46 -0.53 -0.55 8.60 7.96 1arqA16 GLU 48 HA -0.12 0.07 0.27 -0.75 4.29 3.76 1arqA16 GLU 48 HB2 -0.11 -0.09 0.14 -0.04 2.09 1.99 1arqA16 GLU 48 HB3 -0.09 0.21 0.15 -0.04 1.99 2.22 1arqA16 GLU 48 HG2 -0.04 -0.01 0.05 -0.04 2.34 2.30 1arqA16 GLU 48 HG3 -0.03 0.02 0.09 -0.04 2.34 2.37 1arqA16 GLY 49 H -0.03 0.12 -0.93 -0.55 8.43 7.05 1arqA16 GLY 49 HA2 -0.03 0.04 0.32 -0.51 4.01 3.83 1arqA16 GLY 49 HA3 -0.02 0.02 0.22 -0.51 4.01 3.73 1arqA16 ARG 50 H -0.03 0.20 0.22 -0.55 8.46 8.30 1arqA16 ARG 50 HA -0.01 0.03 0.30 -0.75 4.34 3.91 1arqA16 ARG 50 HB2 -0.01 0.04 -0.50 -0.04 1.90 1.39 1arqA16 ARG 50 HB3 0.00 -0.06 0.10 -0.04 1.80 1.81 1arqA16 ARG 50 HG2 -0.00 0.01 0.06 -0.04 1.67 1.70 1arqA16 ARG 50 HG3 -0.00 0.00 -0.04 -0.04 1.67 1.58 1arqA16 ARG 50 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1arqA16 ARG 50 HD3 0.00 0.02 0.05 -0.04 3.22 3.25 1arqA16 ILE 51 H -0.03 0.11 -0.62 -0.55 8.25 7.16 1arqA16 ILE 51 HA 0.00 0.45 0.14 -0.75 4.18 4.01 1arqA16 ILE 51 HB 0.11 0.00 -0.40 -0.04 1.89 1.56 1arqA16 ILE 51 HG12 0.03 -0.02 -0.07 -0.04 1.49 1.38 1arqA16 ILE 51 HG13 0.05 -0.06 -0.17 -0.04 1.21 0.99 1arqA16 ILE 51 HG23 -0.21 0.01 -0.12 -0.04 0.93 0.56 1arqA16 ILE 51 HD13 0.24 0.00 0.00 -0.04 0.88 1.08 1arqA16 GLY 52 H 0.02 0.42 -0.08 -0.55 8.43 8.24 1arqA16 GLY 52 HA2 0.02 -0.03 0.35 -0.51 4.01 3.84 1arqA16 GLY 52 HA3 0.02 0.11 0.70 -0.51 4.01 4.33 1arqA16 ALA 53 H 0.01 0.54 -0.27 -0.55 8.40 8.14 1arqA16 ALA 53 HA 0.00 0.07 0.20 -0.75 4.34 3.87 1arqA16 ALA 53 HB3 0.00 0.02 0.06 -0.04 1.41 1.46