============================================================================= 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 -3.731 -6.137 -6.824 -99.200 -91.000 TRP 14 1.040 5.207 -2.932 -9.351 -99.200 -91.000 TRP6 14 1.020 4.552 -1.681 -7.501 -99.200 -91.000 TYR 38 0.840 -7.269 0.775 -0.637 -99.200 -91.000 PHE 45 1.000 -8.863 4.891 -7.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1arqA7 MET 1 HA 0.01 -0.05 0.02 -0.75 4.52 3.75 1arqA7 MET 1 HB2 0.01 0.04 -0.01 -0.04 2.15 2.15 1arqA7 MET 1 HB3 0.01 0.04 -0.04 -0.04 2.03 1.99 1arqA7 MET 1 HG2 0.01 0.04 -0.03 -0.04 2.63 2.61 1arqA7 MET 1 HG3 0.01 -0.01 0.01 -0.04 2.56 2.52 1arqA7 MET 1 HE3 0.01 0.01 -0.00 -0.04 2.10 2.07 1arqA7 LYS 2 H 0.00 0.26 0.08 -0.55 8.42 8.21 1arqA7 LYS 2 HA 0.00 0.07 0.23 -0.75 4.32 3.87 1arqA7 LYS 2 HB2 0.00 0.02 0.05 -0.04 1.87 1.90 1arqA7 LYS 2 HB3 0.00 0.01 0.11 -0.04 1.79 1.87 1arqA7 LYS 2 HG2 0.00 0.04 0.05 -0.04 1.46 1.51 1arqA7 LYS 2 HG3 0.00 -0.08 0.11 -0.04 1.46 1.45 1arqA7 LYS 2 HD2 0.00 0.05 -0.25 -0.04 1.69 1.45 1arqA7 LYS 2 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 1arqA7 LYS 2 HE2 0.00 0.01 -0.02 -0.04 2.99 2.93 1arqA7 LYS 2 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 1arqA7 GLY 3 H 0.00 0.07 -0.17 -0.55 8.43 7.79 1arqA7 GLY 3 HA2 0.00 0.18 0.65 -0.51 4.01 4.34 1arqA7 GLY 3 HA3 0.00 0.01 0.36 -0.51 4.01 3.87 1arqA7 MET 4 H 0.00 0.47 -0.30 -0.55 8.47 8.09 1arqA7 MET 4 HA 0.01 0.02 -0.04 -0.75 4.52 3.75 1arqA7 MET 4 HB2 0.00 0.02 0.00 -0.04 2.15 2.13 1arqA7 MET 4 HB3 0.00 0.06 0.06 -0.04 2.03 2.11 1arqA7 MET 4 HG2 0.01 -0.01 0.03 -0.04 2.63 2.62 1arqA7 MET 4 HG3 0.01 -0.02 0.10 -0.04 2.56 2.60 1arqA7 MET 4 HE3 0.01 -0.00 0.00 -0.04 2.10 2.06 1arqA7 SER 5 H 0.01 0.09 -0.34 -0.55 8.46 7.67 1arqA7 SER 5 HA 0.00 0.11 -0.10 -0.75 4.49 3.75 1arqA7 SER 5 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 1arqA7 SER 5 HB3 0.00 0.07 -0.14 -0.04 3.93 3.82 1arqA7 LYS 6 H 0.01 0.38 0.28 -0.55 8.42 8.54 1arqA7 LYS 6 HA 0.01 0.09 0.12 -0.75 4.32 3.79 1arqA7 LYS 6 HB2 0.02 0.04 0.18 -0.04 1.87 2.06 1arqA7 LYS 6 HB3 0.02 -0.00 0.03 -0.04 1.79 1.80 1arqA7 LYS 6 HG2 0.01 0.03 -0.17 -0.04 1.46 1.30 1arqA7 LYS 6 HG3 0.01 -0.04 -0.21 -0.04 1.46 1.18 1arqA7 LYS 6 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.63 1arqA7 LYS 6 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.59 1arqA7 LYS 6 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1arqA7 LYS 6 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1arqA7 MET 7 H 0.02 0.45 0.22 -0.55 8.47 8.61 1arqA7 MET 7 HA 0.03 0.18 0.71 -0.75 4.52 4.68 1arqA7 MET 7 HB2 0.00 -0.01 -0.34 -0.04 2.15 1.76 1arqA7 MET 7 HB3 0.01 0.00 0.01 -0.04 2.03 2.01 1arqA7 MET 7 HG2 -0.01 -0.04 -0.08 -0.04 2.63 2.46 1arqA7 MET 7 HG3 0.01 -0.03 -0.19 -0.04 2.56 2.31 1arqA7 MET 7 HE3 -0.03 -0.01 -0.07 -0.04 2.10 1.95 1arqA7 PRO 8 HA 0.05 0.05 0.94 -0.51 4.44 4.96 1arqA7 PRO 8 HB2 0.07 0.04 0.14 -0.04 2.28 2.49 1arqA7 PRO 8 HB3 0.04 0.03 0.14 -0.04 2.02 2.19 1arqA7 PRO 8 HG2 0.03 0.03 0.02 -0.04 2.03 2.07 1arqA7 PRO 8 HG3 0.03 0.03 -0.11 -0.04 2.03 1.94 1arqA7 PRO 8 HD2 0.06 0.09 0.19 -0.04 3.68 3.98 1arqA7 PRO 8 HD3 0.03 0.18 -0.15 -0.04 3.65 3.68 1arqA7 GLN 9 H 0.05 0.16 0.13 -0.55 8.47 8.26 1arqA7 GLN 9 HA 0.03 0.08 0.58 -0.75 4.36 4.29 1arqA7 GLN 9 HB2 -0.05 -0.01 0.04 -0.04 2.15 2.09 1arqA7 GLN 9 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1arqA7 GLN 9 HG2 0.02 -0.02 0.13 -0.04 2.40 2.49 1arqA7 GLN 9 HG3 0.01 -0.01 -0.14 -0.04 2.39 2.21 1arqA7 GLN 9 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 1arqA7 GLN 9 HE22 0.00 0.03 0.07 -0.04 7.69 7.75 1arqA7 PHE 10 H -0.28 0.30 0.15 -0.55 8.34 7.96 1arqA7 PHE 10 HA -0.02 0.10 0.60 -0.75 4.62 4.55 1arqA7 PHE 10 HB2 -0.02 -0.01 -0.00 -0.04 3.15 3.08 1arqA7 PHE 10 HB3 -0.01 0.11 -0.21 -0.04 3.06 2.92 1arqA7 PHE 10 HD2 -0.03 0.06 -0.28 -0.04 7.28 6.99 1arqA7 PHE 10 HE2 -0.03 0.01 -0.05 -0.04 7.38 7.27 1arqA7 PHE 10 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.21 1arqA7 ASN 11 H 0.07 0.21 0.14 -0.55 8.53 8.40 1arqA7 ASN 11 HA -0.25 0.05 0.82 -0.75 4.76 4.63 1arqA7 ASN 11 HB2 -0.09 -0.00 -0.13 -0.04 2.88 2.61 1arqA7 ASN 11 HB3 -0.03 0.00 0.04 -0.04 2.79 2.76 1arqA7 ASN 11 HD21 -0.07 0.02 -0.05 -0.04 7.03 6.88 1arqA7 ASN 11 HD22 -0.09 -0.02 -0.05 -0.04 7.74 7.53 1arqA7 LEU 12 H -0.27 0.17 0.20 -0.55 8.37 7.93 1arqA7 LEU 12 HA -0.07 0.19 0.20 -0.75 4.35 3.91 1arqA7 LEU 12 HB2 -0.70 -0.03 -0.06 -0.04 1.64 0.81 1arqA7 LEU 12 HB3 -0.93 0.01 -0.12 -0.04 1.64 0.56 1arqA7 LEU 12 HG -0.25 -0.06 -0.10 -0.04 1.64 1.19 1arqA7 LEU 12 HD13 -0.85 0.00 -0.06 -0.04 0.93 -0.02 1arqA7 LEU 12 HD23 0.21 0.02 -0.13 -0.04 0.89 0.95 1arqA7 ARG 13 H 0.02 0.25 0.11 -0.55 8.46 8.29 1arqA7 ARG 13 HA -0.02 0.15 0.88 -0.75 4.34 4.60 1arqA7 ARG 13 HB2 0.06 -0.00 0.04 -0.04 1.90 1.96 1arqA7 ARG 13 HB3 0.01 0.06 -0.01 -0.04 1.80 1.81 1arqA7 ARG 13 HG2 0.10 -0.00 0.05 -0.04 1.67 1.78 1arqA7 ARG 13 HG3 0.05 0.02 0.00 -0.04 1.67 1.69 1arqA7 ARG 13 HD2 0.10 -0.05 0.15 -0.04 3.22 3.37 1arqA7 ARG 13 HD3 0.07 0.02 0.04 -0.04 3.22 3.31 1arqA7 TRP 14 H 0.17 0.28 0.13 -0.55 7.97 8.01 1arqA7 TRP 14 HA 0.01 0.20 0.78 -0.75 4.62 4.87 1arqA7 TRP 14 HB2 0.01 -0.02 -0.06 -0.04 3.23 3.11 1arqA7 TRP 14 HB3 0.01 0.02 -0.01 -0.04 3.23 3.21 1arqA7 TRP 14 HD1 0.02 0.37 -0.18 -0.04 7.22 7.39 1arqA7 TRP 14 HE1 0.05 0.03 -0.06 -0.04 10.20 10.17 1arqA7 TRP 14 HE3 0.01 -0.05 -0.11 -0.04 7.59 7.40 1arqA7 TRP 14 HZ2 0.06 0.03 -0.06 -0.04 7.44 7.43 1arqA7 TRP 14 HZ3 0.02 -0.01 -0.09 -0.04 7.13 7.01 1arqA7 TRP 14 HH2 0.04 0.02 -0.05 -0.04 7.19 7.15 1arqA7 PRO 15 HA 0.08 0.09 0.52 -0.51 4.44 4.62 1arqA7 PRO 15 HB2 0.03 -0.19 -0.04 -0.04 2.28 2.04 1arqA7 PRO 15 HB3 0.03 0.12 0.12 -0.04 2.02 2.24 1arqA7 PRO 15 HG2 -0.03 -0.02 0.11 -0.04 2.03 2.05 1arqA7 PRO 15 HG3 -0.02 0.13 0.09 -0.04 2.03 2.19 1arqA7 PRO 15 HD2 0.00 0.14 0.25 -0.04 3.68 4.03 1arqA7 PRO 15 HD3 0.06 0.21 0.12 -0.04 3.65 3.99 1arqA7 ARG 16 H 0.06 0.21 0.19 -0.55 8.46 8.37 1arqA7 ARG 16 HA 0.05 0.00 0.40 -0.75 4.34 4.04 1arqA7 ARG 16 HB2 0.04 0.07 0.14 -0.04 1.90 2.11 1arqA7 ARG 16 HB3 0.03 0.03 0.17 -0.04 1.80 1.99 1arqA7 ARG 16 HG2 0.03 -0.01 -0.09 -0.04 1.67 1.56 1arqA7 ARG 16 HG3 0.03 -0.00 0.06 -0.04 1.67 1.71 1arqA7 ARG 16 HD2 0.02 0.01 0.03 -0.04 3.22 3.23 1arqA7 ARG 16 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 1arqA7 GLU 17 H 0.04 0.09 -0.23 -0.55 8.60 7.95 1arqA7 GLU 17 HA 0.03 0.07 0.14 -0.75 4.29 3.77 1arqA7 GLU 17 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 1arqA7 GLU 17 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 1arqA7 GLU 17 HG2 0.01 0.05 0.02 -0.04 2.34 2.37 1arqA7 GLU 17 HG3 0.01 0.00 0.03 -0.04 2.34 2.35 1arqA7 VAL 18 H 0.06 0.25 -0.34 -0.55 8.24 7.66 1arqA7 VAL 18 HA 0.03 0.05 0.28 -0.75 4.13 3.73 1arqA7 VAL 18 HB 0.10 0.17 0.15 -0.04 2.12 2.50 1arqA7 VAL 18 HG13 -0.08 0.01 -0.05 -0.04 0.97 0.80 1arqA7 VAL 18 HG23 -0.08 -0.01 0.01 -0.04 0.95 0.83 1arqA7 LEU 19 H 0.16 0.42 -0.10 -0.55 8.37 8.30 1arqA7 LEU 19 HA 0.16 -0.03 0.20 -0.75 4.35 3.92 1arqA7 LEU 19 HB2 0.09 0.21 0.20 -0.04 1.64 2.09 1arqA7 LEU 19 HB3 0.05 -0.02 0.09 -0.04 1.64 1.72 1arqA7 LEU 19 HG 0.26 -0.10 -0.02 -0.04 1.64 1.73 1arqA7 LEU 19 HD13 0.11 0.02 -0.19 -0.04 0.93 0.83 1arqA7 LEU 19 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1arqA7 ASP 20 H 0.06 0.41 -0.42 -0.55 8.40 7.90 1arqA7 ASP 20 HA 0.03 -0.02 0.19 -0.75 4.63 4.07 1arqA7 ASP 20 HB2 0.03 0.23 0.16 -0.04 2.71 3.09 1arqA7 ASP 20 HB3 0.02 -0.03 0.06 -0.04 2.70 2.71 1arqA7 LEU 21 H 0.04 0.54 0.10 -0.55 8.37 8.49 1arqA7 LEU 21 HA 0.02 -0.03 0.26 -0.75 4.35 3.85 1arqA7 LEU 21 HB2 0.02 -0.01 0.11 -0.04 1.64 1.72 1arqA7 LEU 21 HB3 0.02 0.05 0.19 -0.04 1.64 1.85 1arqA7 LEU 21 HG 0.02 -0.00 -0.07 -0.04 1.64 1.55 1arqA7 LEU 21 HD13 0.01 -0.01 0.05 -0.04 0.93 0.94 1arqA7 LEU 21 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.85 1arqA7 VAL 22 H 0.07 0.77 -0.06 -0.55 8.24 8.48 1arqA7 VAL 22 HA 0.07 -0.04 0.26 -0.75 4.13 3.67 1arqA7 VAL 22 HB 0.12 0.20 0.11 -0.04 2.12 2.51 1arqA7 VAL 22 HG13 0.12 -0.03 -0.04 -0.04 0.97 0.98 1arqA7 VAL 22 HG23 0.23 0.04 -0.09 -0.04 0.95 1.08 1arqA7 ARG 23 H 0.05 0.69 -0.08 -0.55 8.46 8.57 1arqA7 ARG 23 HA 0.02 -0.11 0.11 -0.75 4.34 3.61 1arqA7 ARG 23 HB2 0.02 0.20 0.25 -0.04 1.90 2.34 1arqA7 ARG 23 HB3 0.01 -0.06 0.14 -0.04 1.80 1.85 1arqA7 ARG 23 HG2 0.01 -0.09 0.04 -0.04 1.67 1.59 1arqA7 ARG 23 HG3 0.03 0.05 0.10 -0.04 1.67 1.80 1arqA7 ARG 23 HD2 0.02 0.02 -0.11 -0.04 3.22 3.11 1arqA7 ARG 23 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 1arqA7 LYS 24 H 0.03 0.60 -0.00 -0.55 8.42 8.49 1arqA7 LYS 24 HA 0.01 -0.05 0.11 -0.75 4.32 3.64 1arqA7 LYS 24 HB2 0.02 0.09 0.24 -0.04 1.87 2.18 1arqA7 LYS 24 HB3 0.01 -0.05 0.11 -0.04 1.79 1.83 1arqA7 LYS 24 HG2 0.01 -0.06 0.04 -0.04 1.46 1.41 1arqA7 LYS 24 HG3 0.02 0.32 0.08 -0.04 1.46 1.84 1arqA7 LYS 24 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.55 1arqA7 LYS 24 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 1arqA7 LYS 24 HE2 0.02 -0.04 -0.09 -0.04 2.99 2.83 1arqA7 LYS 24 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.89 1arqA7 VAL 25 H 0.02 0.72 0.13 -0.55 8.24 8.56 1arqA7 VAL 25 HA 0.02 -0.02 0.23 -0.75 4.13 3.60 1arqA7 VAL 25 HB 0.03 0.14 0.20 -0.04 2.12 2.46 1arqA7 VAL 25 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 1arqA7 VAL 25 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 1arqA7 ALA 26 H 0.03 0.88 0.18 -0.55 8.40 8.95 1arqA7 ALA 26 HA 0.03 -0.06 0.48 -0.75 4.34 4.04 1arqA7 ALA 26 HB3 0.03 -0.02 0.16 -0.04 1.41 1.54 1arqA7 GLU 27 H 0.02 0.82 0.08 -0.55 8.60 8.97 1arqA7 GLU 27 HA 0.01 -0.08 0.40 -0.75 4.29 3.86 1arqA7 GLU 27 HB2 0.01 0.23 0.12 -0.04 2.09 2.41 1arqA7 GLU 27 HB3 0.01 -0.05 0.05 -0.04 1.99 1.95 1arqA7 GLU 27 HG2 0.00 -0.08 0.01 -0.04 2.34 2.23 1arqA7 GLU 27 HG3 0.01 0.03 0.12 -0.04 2.34 2.45 1arqA7 GLU 28 H 0.01 0.56 -0.03 -0.55 8.60 8.60 1arqA7 GLU 28 HA 0.01 -0.04 0.32 -0.75 4.29 3.82 1arqA7 GLU 28 HB2 0.01 0.11 0.13 -0.04 2.09 2.30 1arqA7 GLU 28 HB3 0.01 0.12 0.13 -0.04 1.99 2.22 1arqA7 GLU 28 HG2 0.01 -0.00 -0.05 -0.04 2.34 2.25 1arqA7 GLU 28 HG3 0.01 -0.04 0.09 -0.04 2.34 2.36 1arqA7 ASN 29 H 0.01 0.44 -0.16 -0.55 8.53 8.28 1arqA7 ASN 29 HA 0.01 0.05 0.67 -0.75 4.76 4.74 1arqA7 ASN 29 HB2 0.02 0.07 0.16 -0.04 2.88 3.09 1arqA7 ASN 29 HB3 0.02 -0.08 0.03 -0.04 2.79 2.72 1arqA7 ASN 29 HD21 0.02 -0.09 -0.02 -0.04 7.03 6.89 1arqA7 ASN 29 HD22 0.02 0.43 0.02 -0.04 7.74 8.16 1arqA7 GLY 30 H 0.01 0.36 -0.21 -0.55 8.43 8.04 1arqA7 GLY 30 HA2 0.00 0.05 0.28 -0.51 4.01 3.84 1arqA7 GLY 30 HA3 0.00 0.07 0.65 -0.51 4.01 4.22 1arqA7 ARG 31 H 0.01 0.59 0.13 -0.55 8.46 8.63 1arqA7 ARG 31 HA -0.00 0.21 0.92 -0.75 4.34 4.72 1arqA7 ARG 31 HB2 0.00 -0.21 -0.24 -0.04 1.90 1.41 1arqA7 ARG 31 HB3 0.00 0.18 -0.28 -0.04 1.80 1.66 1arqA7 ARG 31 HG2 0.02 0.22 -0.08 -0.04 1.67 1.79 1arqA7 ARG 31 HG3 0.02 -0.24 -0.14 -0.04 1.67 1.27 1arqA7 ARG 31 HD2 0.03 0.00 -0.17 -0.04 3.22 3.05 1arqA7 ARG 31 HD3 0.02 -0.11 -0.25 -0.04 3.22 2.84 1arqA7 SER 32 H -0.01 0.20 -0.06 -0.55 8.46 8.04 1arqA7 SER 32 HA -0.01 0.20 -0.23 -0.75 4.49 3.70 1arqA7 SER 32 HB2 -0.01 0.07 0.00 -0.04 3.95 3.97 1arqA7 SER 32 HB3 -0.02 0.01 0.17 -0.04 3.93 4.04 1arqA7 VAL 33 H 0.00 0.61 0.17 -0.55 8.24 8.47 1arqA7 VAL 33 HA 0.02 0.03 0.36 -0.75 4.13 3.78 1arqA7 VAL 33 HB -0.02 0.04 -0.33 -0.04 2.12 1.77 1arqA7 VAL 33 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.80 1arqA7 VAL 33 HG23 0.01 0.03 -0.01 -0.04 0.95 0.94 1arqA7 ASN 34 H -0.03 0.80 0.74 -0.55 8.53 9.49 1arqA7 ASN 34 HA -0.02 0.04 0.34 -0.75 4.76 4.37 1arqA7 ASN 34 HB2 -0.07 0.02 0.17 -0.04 2.88 2.97 1arqA7 ASN 34 HB3 -0.05 0.05 0.21 -0.04 2.79 2.96 1arqA7 ASN 34 HD21 -0.06 0.05 0.01 -0.04 7.03 6.98 1arqA7 ASN 34 HD22 -0.07 0.00 0.01 -0.04 7.74 7.64 1arqA7 SER 35 H -0.02 0.09 -0.25 -0.55 8.46 7.73 1arqA7 SER 35 HA -0.01 0.12 0.33 -0.75 4.49 4.17 1arqA7 SER 35 HB2 -0.06 0.05 -0.00 -0.04 3.95 3.90 1arqA7 SER 35 HB3 -0.01 -0.02 -0.05 -0.04 3.93 3.81 1arqA7 GLU 36 H 0.03 -0.00 -0.35 -0.55 8.60 7.74 1arqA7 GLU 36 HA 0.06 0.06 0.19 -0.75 4.29 3.84 1arqA7 GLU 36 HB2 0.04 -0.00 0.08 -0.04 2.09 2.16 1arqA7 GLU 36 HB3 0.05 0.03 0.12 -0.04 1.99 2.15 1arqA7 GLU 36 HG2 0.05 0.01 -0.00 -0.04 2.34 2.36 1arqA7 GLU 36 HG3 0.06 -0.01 -0.03 -0.04 2.34 2.32 1arqA7 ILE 37 H 0.08 0.53 -0.17 -0.55 8.25 8.14 1arqA7 ILE 37 HA 0.14 0.00 0.40 -0.75 4.18 3.98 1arqA7 ILE 37 HB 0.08 0.08 0.08 -0.04 1.89 2.09 1arqA7 ILE 37 HG12 0.29 -0.02 -0.04 -0.04 1.49 1.69 1arqA7 ILE 37 HG13 0.13 -0.05 -0.03 -0.04 1.21 1.22 1arqA7 ILE 37 HG23 0.20 -0.00 -0.09 -0.04 0.93 0.99 1arqA7 ILE 37 HD13 -0.03 -0.00 -0.07 -0.04 0.88 0.73 1arqA7 TYR 38 H 0.18 0.52 0.01 -0.55 8.29 8.45 1arqA7 TYR 38 HA -0.01 -0.01 0.31 -0.75 4.56 4.10 1arqA7 TYR 38 HB2 0.01 0.05 0.13 -0.04 3.06 3.20 1arqA7 TYR 38 HB3 -0.01 0.04 0.20 -0.04 2.98 3.17 1arqA7 TYR 38 HD2 -0.02 -0.00 -0.05 -0.04 7.15 7.03 1arqA7 TYR 38 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.77 1arqA7 GLN 39 H 0.19 0.63 -0.18 -0.55 8.47 8.57 1arqA7 GLN 39 HA -0.04 0.01 0.21 -0.75 4.36 3.79 1arqA7 GLN 39 HB2 0.07 -0.02 0.04 -0.04 2.15 2.20 1arqA7 GLN 39 HB3 0.16 -0.01 0.04 -0.04 2.02 2.18 1arqA7 GLN 39 HG2 0.07 0.22 0.09 -0.04 2.40 2.74 1arqA7 GLN 39 HG3 0.05 -0.03 -0.09 -0.04 2.39 2.27 1arqA7 GLN 39 HE21 0.05 -0.08 -0.29 -0.04 6.97 6.61 1arqA7 GLN 39 HE22 0.09 0.17 -0.29 -0.04 7.69 7.63 1arqA7 ARG 40 H 0.05 0.44 -0.12 -0.55 8.46 8.27 1arqA7 ARG 40 HA 0.02 0.01 0.19 -0.75 4.34 3.80 1arqA7 ARG 40 HB2 0.06 0.07 0.19 -0.04 1.90 2.17 1arqA7 ARG 40 HB3 0.04 -0.05 0.12 -0.04 1.80 1.86 1arqA7 ARG 40 HG2 0.05 0.22 0.12 -0.04 1.67 2.02 1arqA7 ARG 40 HG3 0.04 -0.06 0.02 -0.04 1.67 1.64 1arqA7 ARG 40 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 1arqA7 ARG 40 HD3 0.03 -0.03 -0.19 -0.04 3.22 2.99 1arqA7 VAL 41 H -0.02 0.56 -0.12 -0.55 8.24 8.11 1arqA7 VAL 41 HA 0.00 -0.01 0.29 -0.75 4.13 3.66 1arqA7 VAL 41 HB -0.16 0.17 0.13 -0.04 2.12 2.22 1arqA7 VAL 41 HG13 -0.11 -0.02 -0.05 -0.04 0.97 0.75 1arqA7 VAL 41 HG23 0.08 0.01 -0.00 -0.04 0.95 0.99 1arqA7 MET 42 H -0.32 0.59 0.03 -0.55 8.47 8.22 1arqA7 MET 42 HA -0.46 0.03 0.45 -0.75 4.52 3.79 1arqA7 MET 42 HB2 -0.39 0.06 0.11 -0.04 2.15 1.89 1arqA7 MET 42 HB3 -0.22 -0.03 0.13 -0.04 2.03 1.87 1arqA7 MET 42 HG2 -1.34 -0.04 -0.01 -0.04 2.63 1.19 1arqA7 MET 42 HG3 -1.00 0.13 0.05 -0.04 2.56 1.70 1arqA7 MET 42 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 1arqA7 GLU 43 H -0.04 0.30 -0.62 -0.55 8.60 7.69 1arqA7 GLU 43 HA 0.03 0.01 0.31 -0.75 4.29 3.88 1arqA7 GLU 43 HB2 0.01 -0.05 0.03 -0.04 2.09 2.05 1arqA7 GLU 43 HB3 0.01 0.21 0.18 -0.04 1.99 2.34 1arqA7 GLU 43 HG2 0.02 0.01 -0.11 -0.04 2.34 2.22 1arqA7 GLU 43 HG3 0.02 -0.05 0.00 -0.04 2.34 2.27 1arqA7 SER 44 H 0.06 0.40 0.06 -0.55 8.46 8.43 1arqA7 SER 44 HA 0.06 0.01 0.48 -0.75 4.49 4.29 1arqA7 SER 44 HB2 0.15 0.23 0.18 -0.04 3.95 4.46 1arqA7 SER 44 HB3 0.08 -0.17 0.05 -0.04 3.93 3.85 1arqA7 PHE 45 H 0.34 0.21 -0.78 -0.55 8.34 7.56 1arqA7 PHE 45 HA -0.03 -0.04 0.08 -0.75 4.62 3.88 1arqA7 PHE 45 HB2 -0.06 0.37 0.05 -0.04 3.15 3.47 1arqA7 PHE 45 HB3 -0.04 -0.08 -0.00 -0.04 3.06 2.90 1arqA7 PHE 45 HD2 -0.06 0.08 -0.06 -0.04 7.28 7.20 1arqA7 PHE 45 HE2 -0.05 -0.02 -0.05 -0.04 7.38 7.22 1arqA7 PHE 45 HZ -0.05 -0.02 -0.03 -0.04 7.32 7.17 1arqA7 LYS 46 H 0.10 0.43 -0.30 -0.55 8.42 8.10 1arqA7 LYS 46 HA 0.02 0.00 0.56 -0.75 4.32 4.15 1arqA7 LYS 46 HB2 0.03 0.24 0.16 -0.04 1.87 2.25 1arqA7 LYS 46 HB3 0.01 -0.07 0.06 -0.04 1.79 1.76 1arqA7 LYS 46 HG2 0.02 -0.06 0.07 -0.04 1.46 1.45 1arqA7 LYS 46 HG3 0.03 -0.06 0.09 -0.04 1.46 1.48 1arqA7 LYS 46 HD2 0.07 0.07 0.09 -0.04 1.69 1.89 1arqA7 LYS 46 HD3 0.04 0.04 0.18 -0.04 1.68 1.90 1arqA7 LYS 46 HE2 0.03 -0.05 -0.00 -0.04 2.99 2.92 1arqA7 LYS 46 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.93 1arqA7 LYS 47 H 0.01 0.40 -0.52 -0.55 8.42 7.76 1arqA7 LYS 47 HA -0.03 0.12 0.73 -0.75 4.32 4.39 1arqA7 LYS 47 HB2 -0.01 -0.04 -0.01 -0.04 1.87 1.78 1arqA7 LYS 47 HB3 -0.00 -0.05 0.16 -0.04 1.79 1.85 1arqA7 LYS 47 HG2 -0.02 0.06 0.01 -0.04 1.46 1.47 1arqA7 LYS 47 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.41 1arqA7 LYS 47 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1arqA7 LYS 47 HD3 -0.00 -0.08 -0.16 -0.04 1.68 1.39 1arqA7 LYS 47 HE2 -0.01 0.04 -0.08 -0.04 2.99 2.89 1arqA7 LYS 47 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.85 1arqA7 GLU 48 H -0.08 0.30 -0.39 -0.55 8.60 7.87 1arqA7 GLU 48 HA -0.25 0.04 0.55 -0.75 4.29 3.87 1arqA7 GLU 48 HB2 -0.14 0.05 0.09 -0.04 2.09 2.05 1arqA7 GLU 48 HB3 -0.17 -0.06 -0.02 -0.04 1.99 1.70 1arqA7 GLU 48 HG2 -0.60 -0.12 0.09 -0.04 2.34 1.67 1arqA7 GLU 48 HG3 -0.40 0.29 0.14 -0.04 2.34 2.33 1arqA7 GLY 49 H -0.18 0.13 0.02 -0.55 8.43 7.84 1arqA7 GLY 49 HA2 -0.08 -0.01 0.37 -0.51 4.01 3.78 1arqA7 GLY 49 HA3 -0.07 0.14 0.50 -0.51 4.01 4.08 1arqA7 ARG 50 H -0.06 0.56 -0.47 -0.55 8.46 7.94 1arqA7 ARG 50 HA -0.03 0.07 0.56 -0.75 4.34 4.19 1arqA7 ARG 50 HB2 -0.02 0.06 0.09 -0.04 1.90 1.99 1arqA7 ARG 50 HB3 -0.02 -0.07 -0.03 -0.04 1.80 1.64 1arqA7 ARG 50 HG2 -0.03 -0.02 -0.11 -0.04 1.67 1.47 1arqA7 ARG 50 HG3 -0.02 0.05 -0.03 -0.04 1.67 1.62 1arqA7 ARG 50 HD2 -0.02 0.10 -0.24 -0.04 3.22 3.01 1arqA7 ARG 50 HD3 -0.02 -0.03 -0.09 -0.04 3.22 3.04 1arqA7 ILE 51 H -0.03 0.11 -0.21 -0.55 8.25 7.57 1arqA7 ILE 51 HA -0.02 0.46 -0.15 -0.75 4.18 3.71 1arqA7 ILE 51 HB 0.11 -0.01 -0.09 -0.04 1.89 1.87 1arqA7 ILE 51 HG12 0.06 -0.02 0.02 -0.04 1.49 1.51 1arqA7 ILE 51 HG13 0.05 -0.04 0.15 -0.04 1.21 1.32 1arqA7 ILE 51 HG23 -0.21 0.01 -0.16 -0.04 0.93 0.53 1arqA7 ILE 51 HD13 0.25 -0.00 -0.03 -0.04 0.88 1.06 1arqA7 GLY 52 H 0.01 0.43 0.26 -0.55 8.43 8.58 1arqA7 GLY 52 HA2 0.02 0.00 0.41 -0.51 4.01 3.92 1arqA7 GLY 52 HA3 0.02 -0.01 0.05 -0.51 4.01 3.56 1arqA7 ALA 53 H 0.00 0.40 -0.01 -0.55 8.40 8.24 1arqA7 ALA 53 HA -0.01 0.16 0.55 -0.75 4.34 4.28 1arqA7 ALA 53 HB3 -0.00 0.00 -0.01 -0.04 1.41 1.36