============================================================================= 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 -3.800 -6.330 -6.749 -99.200 -91.000 TRP 14 1.040 5.145 -3.068 -9.315 -99.200 -91.000 TRP6 14 1.020 4.506 -1.778 -7.501 -99.200 -91.000 TYR 38 0.840 -7.138 0.676 -0.970 -99.200 -91.000 PHE 45 1.000 -8.509 4.595 -8.061 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1arqA2 MET 1 HA 0.01 -0.05 0.06 -0.75 4.52 3.79 1arqA2 MET 1 HB2 0.01 0.04 -0.00 -0.04 2.15 2.15 1arqA2 MET 1 HB3 0.01 0.04 -0.03 -0.04 2.03 2.01 1arqA2 MET 1 HG2 0.01 0.05 -0.02 -0.04 2.63 2.62 1arqA2 MET 1 HG3 0.01 -0.02 0.02 -0.04 2.56 2.52 1arqA2 MET 1 HE3 0.01 0.01 -0.01 -0.04 2.10 2.06 1arqA2 LYS 2 H 0.01 0.25 0.08 -0.55 8.42 8.20 1arqA2 LYS 2 HA 0.00 0.07 0.24 -0.75 4.32 3.88 1arqA2 LYS 2 HB2 0.00 0.02 0.05 -0.04 1.87 1.91 1arqA2 LYS 2 HB3 0.00 0.01 0.11 -0.04 1.79 1.87 1arqA2 LYS 2 HG2 0.00 0.03 0.05 -0.04 1.46 1.50 1arqA2 LYS 2 HG3 0.00 -0.07 0.11 -0.04 1.46 1.46 1arqA2 LYS 2 HD2 0.00 0.05 -0.26 -0.04 1.69 1.44 1arqA2 LYS 2 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 1arqA2 LYS 2 HE2 0.00 0.01 -0.02 -0.04 2.99 2.93 1arqA2 LYS 2 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1arqA2 GLY 3 H 0.00 0.08 -0.17 -0.55 8.43 7.79 1arqA2 GLY 3 HA2 0.00 0.18 0.63 -0.51 4.01 4.31 1arqA2 GLY 3 HA3 0.00 0.01 0.36 -0.51 4.01 3.88 1arqA2 MET 4 H 0.00 0.48 -0.30 -0.55 8.47 8.11 1arqA2 MET 4 HA 0.01 0.01 -0.02 -0.75 4.52 3.76 1arqA2 MET 4 HB2 0.00 0.03 0.01 -0.04 2.15 2.15 1arqA2 MET 4 HB3 0.00 0.06 0.04 -0.04 2.03 2.09 1arqA2 MET 4 HG2 0.01 -0.01 0.03 -0.04 2.63 2.61 1arqA2 MET 4 HG3 0.01 -0.02 0.09 -0.04 2.56 2.60 1arqA2 MET 4 HE3 0.01 0.01 0.01 -0.04 2.10 2.08 1arqA2 SER 5 H 0.01 0.11 -0.30 -0.55 8.46 7.73 1arqA2 SER 5 HA 0.00 0.11 -0.09 -0.75 4.49 3.76 1arqA2 SER 5 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 1arqA2 SER 5 HB3 0.00 0.08 -0.16 -0.04 3.93 3.80 1arqA2 LYS 6 H 0.01 0.37 0.24 -0.55 8.42 8.49 1arqA2 LYS 6 HA 0.01 0.10 0.09 -0.75 4.32 3.77 1arqA2 LYS 6 HB2 0.01 0.03 0.16 -0.04 1.87 2.04 1arqA2 LYS 6 HB3 0.02 -0.00 0.06 -0.04 1.79 1.83 1arqA2 LYS 6 HG2 0.01 0.04 -0.16 -0.04 1.46 1.31 1arqA2 LYS 6 HG3 0.01 -0.06 -0.18 -0.04 1.46 1.19 1arqA2 LYS 6 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 1arqA2 LYS 6 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1arqA2 LYS 6 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1arqA2 LYS 6 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 1arqA2 MET 7 H 0.02 0.46 0.13 -0.55 8.47 8.52 1arqA2 MET 7 HA 0.03 0.16 0.72 -0.75 4.52 4.67 1arqA2 MET 7 HB2 0.00 -0.00 -0.36 -0.04 2.15 1.76 1arqA2 MET 7 HB3 0.01 -0.01 0.00 -0.04 2.03 1.99 1arqA2 MET 7 HG2 -0.01 -0.04 -0.07 -0.04 2.63 2.48 1arqA2 MET 7 HG3 0.01 -0.02 -0.15 -0.04 2.56 2.36 1arqA2 MET 7 HE3 -0.04 -0.02 -0.04 -0.04 2.10 1.95 1arqA2 PRO 8 HA 0.05 0.04 0.85 -0.51 4.44 4.87 1arqA2 PRO 8 HB2 0.07 0.08 0.10 -0.04 2.28 2.49 1arqA2 PRO 8 HB3 0.04 0.02 0.14 -0.04 2.02 2.18 1arqA2 PRO 8 HG2 0.03 0.03 0.01 -0.04 2.03 2.06 1arqA2 PRO 8 HG3 0.03 0.04 -0.10 -0.04 2.03 1.95 1arqA2 PRO 8 HD2 0.05 0.10 0.17 -0.04 3.68 3.96 1arqA2 PRO 8 HD3 0.03 0.16 -0.18 -0.04 3.65 3.62 1arqA2 GLN 9 H 0.05 0.12 0.13 -0.55 8.47 8.22 1arqA2 GLN 9 HA 0.05 0.07 0.62 -0.75 4.36 4.35 1arqA2 GLN 9 HB2 -0.05 -0.00 0.07 -0.04 2.15 2.13 1arqA2 GLN 9 HB3 -0.01 0.03 0.13 -0.04 2.02 2.12 1arqA2 GLN 9 HG2 -0.01 0.01 0.03 -0.04 2.40 2.38 1arqA2 GLN 9 HG3 0.01 0.01 0.13 -0.04 2.39 2.50 1arqA2 GLN 9 HE21 0.02 -0.00 0.01 -0.04 6.97 6.96 1arqA2 GLN 9 HE22 0.02 0.02 0.07 -0.04 7.69 7.76 1arqA2 PHE 10 H -0.28 0.29 0.16 -0.55 8.34 7.96 1arqA2 PHE 10 HA -0.02 0.08 0.40 -0.75 4.62 4.33 1arqA2 PHE 10 HB2 -0.01 -0.00 0.02 -0.04 3.15 3.11 1arqA2 PHE 10 HB3 -0.00 0.11 -0.07 -0.04 3.06 3.05 1arqA2 PHE 10 HD2 -0.01 0.10 -0.22 -0.04 7.28 7.11 1arqA2 PHE 10 HE2 -0.01 -0.00 -0.06 -0.04 7.38 7.26 1arqA2 PHE 10 HZ -0.02 -0.03 -0.04 -0.04 7.32 7.19 1arqA2 ASN 11 H -0.00 0.20 0.13 -0.55 8.53 8.31 1arqA2 ASN 11 HA -0.32 0.05 0.77 -0.75 4.76 4.51 1arqA2 ASN 11 HB2 -0.11 -0.02 -0.09 -0.04 2.88 2.62 1arqA2 ASN 11 HB3 -0.06 0.01 0.05 -0.04 2.79 2.75 1arqA2 ASN 11 HD21 -0.09 0.01 -0.02 -0.04 7.03 6.89 1arqA2 ASN 11 HD22 -0.10 -0.02 -0.03 -0.04 7.74 7.54 1arqA2 LEU 12 H -0.30 0.18 0.21 -0.55 8.37 7.92 1arqA2 LEU 12 HA -0.07 0.23 0.83 -0.75 4.35 4.58 1arqA2 LEU 12 HB2 -0.69 -0.03 -0.04 -0.04 1.64 0.83 1arqA2 LEU 12 HB3 -0.81 0.00 -0.10 -0.04 1.64 0.69 1arqA2 LEU 12 HG -0.27 -0.07 -0.25 -0.04 1.64 1.01 1arqA2 LEU 12 HD13 -0.46 0.00 -0.06 -0.04 0.93 0.36 1arqA2 LEU 12 HD23 0.29 0.03 -0.10 -0.04 0.89 1.07 1arqA2 ARG 13 H 0.02 0.26 0.11 -0.55 8.46 8.29 1arqA2 ARG 13 HA -0.04 0.17 0.98 -0.75 4.34 4.70 1arqA2 ARG 13 HB2 0.05 0.00 0.02 -0.04 1.90 1.93 1arqA2 ARG 13 HB3 0.00 0.04 -0.09 -0.04 1.80 1.72 1arqA2 ARG 13 HG2 0.11 -0.01 0.16 -0.04 1.67 1.89 1arqA2 ARG 13 HG3 0.06 0.01 -0.01 -0.04 1.67 1.69 1arqA2 ARG 13 HD2 0.06 0.02 0.01 -0.04 3.22 3.26 1arqA2 ARG 13 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 1arqA2 TRP 14 H 0.16 0.28 0.15 -0.55 7.97 8.02 1arqA2 TRP 14 HA 0.01 0.22 0.84 -0.75 4.62 4.94 1arqA2 TRP 14 HB2 0.00 -0.02 -0.07 -0.04 3.23 3.10 1arqA2 TRP 14 HB3 0.01 0.03 0.00 -0.04 3.23 3.22 1arqA2 TRP 14 HD1 0.02 0.44 -0.27 -0.04 7.22 7.37 1arqA2 TRP 14 HE1 0.04 0.03 -0.06 -0.04 10.20 10.17 1arqA2 TRP 14 HE3 0.01 -0.05 -0.11 -0.04 7.59 7.40 1arqA2 TRP 14 HZ2 0.05 0.04 -0.05 -0.04 7.44 7.43 1arqA2 TRP 14 HZ3 0.02 -0.01 -0.09 -0.04 7.13 7.01 1arqA2 TRP 14 HH2 0.03 0.02 -0.05 -0.04 7.19 7.15 1arqA2 PRO 15 HA 0.08 0.09 0.57 -0.51 4.44 4.67 1arqA2 PRO 15 HB2 0.03 -0.18 -0.02 -0.04 2.28 2.07 1arqA2 PRO 15 HB3 0.03 0.11 0.12 -0.04 2.02 2.24 1arqA2 PRO 15 HG2 -0.03 -0.00 0.12 -0.04 2.03 2.08 1arqA2 PRO 15 HG3 -0.02 0.13 0.09 -0.04 2.03 2.19 1arqA2 PRO 15 HD2 0.01 0.14 0.25 -0.04 3.68 4.04 1arqA2 PRO 15 HD3 0.06 0.20 0.10 -0.04 3.65 3.98 1arqA2 ARG 16 H 0.06 0.22 0.19 -0.55 8.46 8.37 1arqA2 ARG 16 HA 0.05 0.00 0.38 -0.75 4.34 4.01 1arqA2 ARG 16 HB2 0.04 0.00 0.14 -0.04 1.90 2.04 1arqA2 ARG 16 HB3 0.03 0.03 0.18 -0.04 1.80 2.00 1arqA2 ARG 16 HG2 0.03 -0.00 -0.06 -0.04 1.67 1.60 1arqA2 ARG 16 HG3 0.03 -0.01 0.07 -0.04 1.67 1.72 1arqA2 ARG 16 HD2 0.02 0.01 0.03 -0.04 3.22 3.23 1arqA2 ARG 16 HD3 0.01 0.02 0.00 -0.04 3.22 3.22 1arqA2 GLU 17 H 0.04 0.09 -0.25 -0.55 8.60 7.94 1arqA2 GLU 17 HA 0.03 0.07 0.08 -0.75 4.29 3.71 1arqA2 GLU 17 HB2 0.02 0.01 0.09 -0.04 2.09 2.16 1arqA2 GLU 17 HB3 0.02 0.03 0.05 -0.04 1.99 2.05 1arqA2 GLU 17 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 1arqA2 GLU 17 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 1arqA2 VAL 18 H 0.06 0.28 -0.30 -0.55 8.24 7.73 1arqA2 VAL 18 HA 0.04 0.04 0.35 -0.75 4.13 3.81 1arqA2 VAL 18 HB 0.12 0.20 0.16 -0.04 2.12 2.56 1arqA2 VAL 18 HG13 -0.04 0.01 -0.03 -0.04 0.97 0.87 1arqA2 VAL 18 HG23 -0.06 -0.01 0.03 -0.04 0.95 0.86 1arqA2 LEU 19 H 0.15 0.40 -0.10 -0.55 8.37 8.28 1arqA2 LEU 19 HA 0.14 -0.03 0.23 -0.75 4.35 3.94 1arqA2 LEU 19 HB2 0.08 0.20 0.18 -0.04 1.64 2.06 1arqA2 LEU 19 HB3 0.05 -0.03 0.06 -0.04 1.64 1.68 1arqA2 LEU 19 HG 0.26 -0.12 -0.03 -0.04 1.64 1.72 1arqA2 LEU 19 HD13 0.09 0.01 -0.17 -0.04 0.93 0.83 1arqA2 LEU 19 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1arqA2 ASP 20 H 0.06 0.39 -0.40 -0.55 8.40 7.90 1arqA2 ASP 20 HA 0.03 -0.01 0.29 -0.75 4.63 4.18 1arqA2 ASP 20 HB2 0.03 0.22 0.15 -0.04 2.71 3.07 1arqA2 ASP 20 HB3 0.02 -0.03 0.04 -0.04 2.70 2.70 1arqA2 LEU 21 H 0.04 0.55 0.07 -0.55 8.37 8.48 1arqA2 LEU 21 HA 0.02 -0.03 0.28 -0.75 4.35 3.88 1arqA2 LEU 21 HB2 0.02 -0.01 0.11 -0.04 1.64 1.72 1arqA2 LEU 21 HB3 0.03 0.04 0.19 -0.04 1.64 1.86 1arqA2 LEU 21 HG 0.02 -0.01 -0.06 -0.04 1.64 1.56 1arqA2 LEU 21 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 1arqA2 LEU 21 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 1arqA2 VAL 22 H 0.08 0.78 -0.07 -0.55 8.24 8.47 1arqA2 VAL 22 HA 0.07 -0.04 0.25 -0.75 4.13 3.66 1arqA2 VAL 22 HB 0.11 0.20 0.09 -0.04 2.12 2.47 1arqA2 VAL 22 HG13 0.09 -0.03 -0.07 -0.04 0.97 0.93 1arqA2 VAL 22 HG23 0.23 0.03 -0.09 -0.04 0.95 1.08 1arqA2 ARG 23 H 0.04 0.59 -0.14 -0.55 8.46 8.40 1arqA2 ARG 23 HA 0.02 -0.10 0.10 -0.75 4.34 3.61 1arqA2 ARG 23 HB2 0.02 0.16 0.27 -0.04 1.90 2.31 1arqA2 ARG 23 HB3 0.01 -0.05 0.16 -0.04 1.80 1.88 1arqA2 ARG 23 HG2 0.01 -0.08 0.05 -0.04 1.67 1.60 1arqA2 ARG 23 HG3 0.02 0.07 0.10 -0.04 1.67 1.82 1arqA2 ARG 23 HD2 0.02 0.01 -0.07 -0.04 3.22 3.13 1arqA2 ARG 23 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 1arqA2 LYS 24 H 0.02 0.57 -0.03 -0.55 8.42 8.43 1arqA2 LYS 24 HA 0.01 -0.04 0.09 -0.75 4.32 3.63 1arqA2 LYS 24 HB2 0.02 0.11 0.26 -0.04 1.87 2.22 1arqA2 LYS 24 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 1arqA2 LYS 24 HG2 0.01 -0.06 0.05 -0.04 1.46 1.42 1arqA2 LYS 24 HG3 0.02 0.27 0.10 -0.04 1.46 1.81 1arqA2 LYS 24 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 1arqA2 LYS 24 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1arqA2 LYS 24 HE2 0.01 -0.03 -0.09 -0.04 2.99 2.85 1arqA2 LYS 24 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.89 1arqA2 VAL 25 H 0.02 0.68 0.14 -0.55 8.24 8.54 1arqA2 VAL 25 HA 0.02 -0.03 0.22 -0.75 4.13 3.58 1arqA2 VAL 25 HB 0.03 0.13 0.23 -0.04 2.12 2.47 1arqA2 VAL 25 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 1arqA2 VAL 25 HG23 0.02 0.03 0.05 -0.04 0.95 1.01 1arqA2 ALA 26 H 0.03 0.84 0.16 -0.55 8.40 8.88 1arqA2 ALA 26 HA 0.02 -0.05 0.41 -0.75 4.34 3.97 1arqA2 ALA 26 HB3 0.03 -0.02 0.14 -0.04 1.41 1.52 1arqA2 GLU 27 H 0.01 0.80 0.11 -0.55 8.60 8.98 1arqA2 GLU 27 HA 0.01 -0.06 0.49 -0.75 4.29 3.98 1arqA2 GLU 27 HB2 0.01 0.22 0.11 -0.04 2.09 2.39 1arqA2 GLU 27 HB3 0.01 -0.05 0.06 -0.04 1.99 1.96 1arqA2 GLU 27 HG2 0.00 -0.07 0.03 -0.04 2.34 2.26 1arqA2 GLU 27 HG3 0.01 0.05 0.14 -0.04 2.34 2.49 1arqA2 GLU 28 H 0.01 0.58 -0.05 -0.55 8.60 8.60 1arqA2 GLU 28 HA 0.01 -0.03 0.29 -0.75 4.29 3.80 1arqA2 GLU 28 HB2 0.01 0.08 0.10 -0.04 2.09 2.24 1arqA2 GLU 28 HB3 0.01 0.12 0.14 -0.04 1.99 2.23 1arqA2 GLU 28 HG2 0.01 -0.00 -0.08 -0.04 2.34 2.23 1arqA2 GLU 28 HG3 0.01 -0.03 0.09 -0.04 2.34 2.36 1arqA2 ASN 29 H 0.01 0.47 -0.09 -0.55 8.53 8.37 1arqA2 ASN 29 HA 0.01 0.04 0.60 -0.75 4.76 4.65 1arqA2 ASN 29 HB2 0.02 0.06 0.13 -0.04 2.88 3.05 1arqA2 ASN 29 HB3 0.02 -0.07 0.02 -0.04 2.79 2.71 1arqA2 ASN 29 HD21 0.02 -0.09 -0.02 -0.04 7.03 6.90 1arqA2 ASN 29 HD22 0.02 0.30 -0.03 -0.04 7.74 7.98 1arqA2 GLY 30 H 0.01 0.29 -0.34 -0.55 8.43 7.84 1arqA2 GLY 30 HA2 0.00 0.08 0.28 -0.51 4.01 3.86 1arqA2 GLY 30 HA3 0.00 0.06 0.54 -0.51 4.01 4.11 1arqA2 ARG 31 H 0.01 0.64 0.19 -0.55 8.46 8.74 1arqA2 ARG 31 HA -0.00 0.22 0.93 -0.75 4.34 4.74 1arqA2 ARG 31 HB2 -0.00 -0.14 -0.13 -0.04 1.90 1.59 1arqA2 ARG 31 HB3 0.01 0.17 -0.33 -0.04 1.80 1.60 1arqA2 ARG 31 HG2 0.02 0.22 -0.05 -0.04 1.67 1.81 1arqA2 ARG 31 HG3 0.02 -0.31 -0.28 -0.04 1.67 1.06 1arqA2 ARG 31 HD2 0.03 -0.05 -0.27 -0.04 3.22 2.89 1arqA2 ARG 31 HD3 0.02 -0.02 -0.21 -0.04 3.22 2.96 1arqA2 SER 32 H -0.01 0.19 -0.06 -0.55 8.46 8.04 1arqA2 SER 32 HA -0.01 0.20 -0.23 -0.75 4.49 3.70 1arqA2 SER 32 HB2 -0.01 0.07 0.01 -0.04 3.95 3.97 1arqA2 SER 32 HB3 -0.02 0.00 0.17 -0.04 3.93 4.04 1arqA2 VAL 33 H 0.00 0.62 0.12 -0.55 8.24 8.44 1arqA2 VAL 33 HA 0.02 0.04 0.36 -0.75 4.13 3.79 1arqA2 VAL 33 HB -0.02 0.03 -0.37 -0.04 2.12 1.72 1arqA2 VAL 33 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 1arqA2 VAL 33 HG23 0.01 0.03 -0.02 -0.04 0.95 0.92 1arqA2 ASN 34 H -0.02 0.70 0.62 -0.55 8.53 9.28 1arqA2 ASN 34 HA -0.01 0.04 0.40 -0.75 4.76 4.44 1arqA2 ASN 34 HB2 -0.05 0.02 0.19 -0.04 2.88 3.00 1arqA2 ASN 34 HB3 -0.04 0.05 0.21 -0.04 2.79 2.97 1arqA2 ASN 34 HD21 -0.05 0.05 -0.02 -0.04 7.03 6.97 1arqA2 ASN 34 HD22 -0.07 -0.01 -0.04 -0.04 7.74 7.59 1arqA2 SER 35 H -0.01 0.10 -0.31 -0.55 8.46 7.70 1arqA2 SER 35 HA -0.00 0.12 0.36 -0.75 4.49 4.22 1arqA2 SER 35 HB2 -0.06 0.05 -0.01 -0.04 3.95 3.89 1arqA2 SER 35 HB3 -0.01 -0.02 -0.06 -0.04 3.93 3.80 1arqA2 GLU 36 H 0.03 0.03 -0.29 -0.55 8.60 7.82 1arqA2 GLU 36 HA 0.05 0.05 0.29 -0.75 4.29 3.93 1arqA2 GLU 36 HB2 0.04 0.03 0.06 -0.04 2.09 2.18 1arqA2 GLU 36 HB3 0.04 -0.00 0.14 -0.04 1.99 2.13 1arqA2 GLU 36 HG2 0.05 0.01 -0.00 -0.04 2.34 2.36 1arqA2 GLU 36 HG3 0.07 0.02 -0.20 -0.04 2.34 2.18 1arqA2 ILE 37 H 0.08 0.47 -0.15 -0.55 8.25 8.10 1arqA2 ILE 37 HA 0.14 -0.00 0.46 -0.75 4.18 4.02 1arqA2 ILE 37 HB 0.08 0.10 0.09 -0.04 1.89 2.12 1arqA2 ILE 37 HG12 0.27 -0.02 -0.03 -0.04 1.49 1.67 1arqA2 ILE 37 HG13 0.11 -0.03 -0.02 -0.04 1.21 1.23 1arqA2 ILE 37 HG23 0.19 -0.00 -0.09 -0.04 0.93 0.98 1arqA2 ILE 37 HD13 -0.06 -0.01 -0.08 -0.04 0.88 0.70 1arqA2 TYR 38 H 0.17 0.50 -0.05 -0.55 8.29 8.37 1arqA2 TYR 38 HA -0.02 -0.01 0.28 -0.75 4.56 4.06 1arqA2 TYR 38 HB2 0.00 0.05 0.12 -0.04 3.06 3.19 1arqA2 TYR 38 HB3 -0.01 0.02 0.19 -0.04 2.98 3.13 1arqA2 TYR 38 HD2 -0.03 -0.00 -0.07 -0.04 7.15 7.01 1arqA2 TYR 38 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.76 1arqA2 GLN 39 H 0.18 0.65 -0.13 -0.55 8.47 8.63 1arqA2 GLN 39 HA 0.01 -0.01 0.19 -0.75 4.36 3.80 1arqA2 GLN 39 HB2 0.07 -0.03 0.04 -0.04 2.15 2.19 1arqA2 GLN 39 HB3 0.13 -0.00 0.05 -0.04 2.02 2.16 1arqA2 GLN 39 HG2 0.06 0.22 0.11 -0.04 2.40 2.75 1arqA2 GLN 39 HG3 0.04 -0.04 -0.09 -0.04 2.39 2.26 1arqA2 GLN 39 HE21 0.04 -0.09 -0.31 -0.04 6.97 6.57 1arqA2 GLN 39 HE22 0.08 0.16 -0.28 -0.04 7.69 7.61 1arqA2 ARG 40 H 0.04 0.44 -0.17 -0.55 8.46 8.21 1arqA2 ARG 40 HA 0.01 -0.00 0.22 -0.75 4.34 3.82 1arqA2 ARG 40 HB2 0.06 0.07 0.19 -0.04 1.90 2.17 1arqA2 ARG 40 HB3 0.03 -0.05 0.12 -0.04 1.80 1.85 1arqA2 ARG 40 HG2 0.05 0.27 0.12 -0.04 1.67 2.06 1arqA2 ARG 40 HG3 0.04 -0.06 0.02 -0.04 1.67 1.63 1arqA2 ARG 40 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 1arqA2 ARG 40 HD3 0.03 -0.03 -0.18 -0.04 3.22 2.99 1arqA2 VAL 41 H -0.05 0.55 -0.09 -0.55 8.24 8.10 1arqA2 VAL 41 HA -0.03 -0.03 0.26 -0.75 4.13 3.58 1arqA2 VAL 41 HB -0.24 0.20 0.17 -0.04 2.12 2.21 1arqA2 VAL 41 HG13 -0.26 -0.02 -0.04 -0.04 0.97 0.60 1arqA2 VAL 41 HG23 0.05 -0.00 0.01 -0.04 0.95 0.97 1arqA2 MET 42 H -0.34 0.54 -0.02 -0.55 8.47 8.11 1arqA2 MET 42 HA -0.41 0.04 0.26 -0.75 4.52 3.65 1arqA2 MET 42 HB2 -0.30 0.05 0.09 -0.04 2.15 1.95 1arqA2 MET 42 HB3 -0.15 -0.03 0.12 -0.04 2.03 1.94 1arqA2 MET 42 HG2 -1.25 -0.04 -0.04 -0.04 2.63 1.25 1arqA2 MET 42 HG3 -1.10 0.14 0.02 -0.04 2.56 1.59 1arqA2 MET 42 HE3 0.08 -0.01 -0.01 -0.04 2.10 2.12 1arqA2 GLU 43 H -0.04 0.38 -0.49 -0.55 8.60 7.91 1arqA2 GLU 43 HA 0.03 -0.00 0.28 -0.75 4.29 3.84 1arqA2 GLU 43 HB2 0.02 -0.05 0.03 -0.04 2.09 2.05 1arqA2 GLU 43 HB3 0.01 0.23 0.19 -0.04 1.99 2.37 1arqA2 GLU 43 HG2 0.02 0.00 -0.10 -0.04 2.34 2.22 1arqA2 GLU 43 HG3 0.02 -0.05 -0.00 -0.04 2.34 2.27 1arqA2 SER 44 H 0.05 0.43 0.05 -0.55 8.46 8.45 1arqA2 SER 44 HA 0.06 -0.01 0.50 -0.75 4.49 4.28 1arqA2 SER 44 HB2 0.15 0.24 0.19 -0.04 3.95 4.49 1arqA2 SER 44 HB3 0.08 -0.20 0.08 -0.04 3.93 3.85 1arqA2 PHE 45 H 0.33 0.23 -0.65 -0.55 8.34 7.70 1arqA2 PHE 45 HA -0.03 -0.04 0.03 -0.75 4.62 3.82 1arqA2 PHE 45 HB2 -0.06 0.31 0.04 -0.04 3.15 3.40 1arqA2 PHE 45 HB3 -0.04 -0.06 -0.04 -0.04 3.06 2.88 1arqA2 PHE 45 HD2 -0.07 0.09 -0.06 -0.04 7.28 7.20 1arqA2 PHE 45 HE2 -0.06 -0.02 -0.05 -0.04 7.38 7.21 1arqA2 PHE 45 HZ -0.06 -0.02 -0.04 -0.04 7.32 7.16 1arqA2 LYS 46 H 0.10 0.40 -0.34 -0.55 8.42 8.02 1arqA2 LYS 46 HA 0.02 0.00 0.49 -0.75 4.32 4.08 1arqA2 LYS 46 HB2 0.03 0.25 0.15 -0.04 1.87 2.26 1arqA2 LYS 46 HB3 0.02 -0.07 0.05 -0.04 1.79 1.74 1arqA2 LYS 46 HG2 0.02 -0.06 0.06 -0.04 1.46 1.44 1arqA2 LYS 46 HG3 0.03 -0.06 0.08 -0.04 1.46 1.47 1arqA2 LYS 46 HD2 0.07 0.07 0.07 -0.04 1.69 1.87 1arqA2 LYS 46 HD3 0.05 0.10 0.18 -0.04 1.68 1.96 1arqA2 LYS 46 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 1arqA2 LYS 46 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.92 1arqA2 LYS 47 H 0.01 0.49 -0.47 -0.55 8.42 7.89 1arqA2 LYS 47 HA -0.02 0.10 0.43 -0.75 4.32 4.07 1arqA2 LYS 47 HB2 -0.00 -0.01 -0.03 -0.04 1.87 1.78 1arqA2 LYS 47 HB3 -0.01 -0.00 0.06 -0.04 1.79 1.80 1arqA2 LYS 47 HG2 -0.02 -0.15 -0.11 -0.04 1.46 1.14 1arqA2 LYS 47 HG3 -0.02 -0.01 -0.04 -0.04 1.46 1.36 1arqA2 LYS 47 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1arqA2 LYS 47 HD3 -0.00 -0.03 -0.13 -0.04 1.68 1.47 1arqA2 LYS 47 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1arqA2 LYS 47 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.85 1arqA2 GLU 48 H -0.06 0.46 -0.51 -0.55 8.60 7.95 1arqA2 GLU 48 HA -0.20 0.05 0.46 -0.75 4.29 3.85 1arqA2 GLU 48 HB2 -0.09 0.16 0.13 -0.04 2.09 2.24 1arqA2 GLU 48 HB3 -0.07 -0.05 0.17 -0.04 1.99 2.00 1arqA2 GLU 48 HG2 -0.10 -0.04 -0.03 -0.04 2.34 2.13 1arqA2 GLU 48 HG3 -0.16 -0.00 0.04 -0.04 2.34 2.18 1arqA2 GLY 49 H -0.12 0.33 -0.01 -0.55 8.43 8.09 1arqA2 GLY 49 HA2 -0.08 -0.01 0.10 -0.51 4.01 3.51 1arqA2 GLY 49 HA3 -0.06 0.12 0.69 -0.51 4.01 4.25 1arqA2 ARG 50 H -0.04 0.24 -0.06 -0.55 8.46 8.05 1arqA2 ARG 50 HA -0.02 0.10 0.59 -0.75 4.34 4.26 1arqA2 ARG 50 HB2 -0.02 0.04 0.13 -0.04 1.90 2.01 1arqA2 ARG 50 HB3 -0.01 -0.04 0.00 -0.04 1.80 1.71 1arqA2 ARG 50 HG2 -0.02 -0.04 -0.04 -0.04 1.67 1.53 1arqA2 ARG 50 HG3 -0.02 0.06 -0.01 -0.04 1.67 1.66 1arqA2 ARG 50 HD2 -0.02 0.03 -0.28 -0.04 3.22 2.91 1arqA2 ARG 50 HD3 -0.02 -0.01 -0.08 -0.04 3.22 3.07 1arqA2 ILE 51 H -0.03 0.19 -0.06 -0.55 8.25 7.80 1arqA2 ILE 51 HA -0.01 0.24 -0.12 -0.75 4.18 3.54 1arqA2 ILE 51 HB 0.10 -0.06 -0.10 -0.04 1.89 1.79 1arqA2 ILE 51 HG12 0.05 0.01 0.05 -0.04 1.49 1.56 1arqA2 ILE 51 HG13 0.06 -0.06 0.15 -0.04 1.21 1.32 1arqA2 ILE 51 HG23 -0.17 0.05 -0.19 -0.04 0.93 0.58 1arqA2 ILE 51 HD13 0.28 -0.00 -0.02 -0.04 0.88 1.10 1arqA2 GLY 52 H 0.01 0.29 0.18 -0.55 8.43 8.37 1arqA2 GLY 52 HA2 0.02 0.00 0.39 -0.51 4.01 3.91 1arqA2 GLY 52 HA3 0.01 0.01 0.16 -0.51 4.01 3.68 1arqA2 ALA 53 H 0.00 0.45 0.10 -0.55 8.40 8.41 1arqA2 ALA 53 HA -0.00 0.17 0.66 -0.75 4.34 4.41 1arqA2 ALA 53 HB3 -0.00 0.00 -0.05 -0.04 1.41 1.32