============================================================================= 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 4.309 -6.634 -5.267 -99.200 -91.000 TRP 14 1.040 -5.063 -3.320 -2.651 -99.200 -91.000 TRP6 14 1.020 -4.446 -1.917 -4.406 -99.200 -91.000 TYR 38 0.840 7.567 1.063 -11.146 -99.200 -91.000 PHE 45 1.000 7.629 5.217 -3.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1arqB1 MET 1 HA -0.01 0.02 0.20 -0.75 4.52 3.99 1arqB1 MET 1 HB2 -0.00 -0.01 0.09 -0.04 2.15 2.18 1arqB1 MET 1 HB3 -0.00 0.02 0.02 -0.04 2.03 2.03 1arqB1 MET 1 HG2 -0.01 0.01 0.05 -0.04 2.63 2.64 1arqB1 MET 1 HG3 -0.01 0.04 0.03 -0.04 2.56 2.58 1arqB1 MET 1 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 1arqB1 LYS 2 H -0.00 0.23 0.04 -0.55 8.42 8.13 1arqB1 LYS 2 HA 0.00 0.03 0.42 -0.75 4.32 4.02 1arqB1 LYS 2 HB2 -0.00 0.01 0.11 -0.04 1.87 1.95 1arqB1 LYS 2 HB3 0.00 0.02 0.16 -0.04 1.79 1.94 1arqB1 LYS 2 HG2 0.00 0.03 -0.05 -0.04 1.46 1.40 1arqB1 LYS 2 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 1arqB1 LYS 2 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1arqB1 LYS 2 HD3 0.00 0.01 -0.01 -0.04 1.68 1.65 1arqB1 LYS 2 HE2 0.00 -0.00 0.01 -0.04 2.99 2.95 1arqB1 LYS 2 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 1arqB1 GLY 3 H 0.00 0.17 0.27 -0.55 8.43 8.33 1arqB1 GLY 3 HA2 0.01 0.04 0.32 -0.51 4.01 3.86 1arqB1 GLY 3 HA3 0.01 0.04 0.30 -0.51 4.01 3.85 1arqB1 MET 4 H 0.00 0.41 -0.47 -0.55 8.47 7.86 1arqB1 MET 4 HA -0.01 0.03 0.18 -0.75 4.52 3.97 1arqB1 MET 4 HB2 0.00 0.09 -0.12 -0.04 2.15 2.08 1arqB1 MET 4 HB3 -0.01 0.02 0.10 -0.04 2.03 2.10 1arqB1 MET 4 HG2 -0.00 -0.04 -0.06 -0.04 2.63 2.48 1arqB1 MET 4 HG3 -0.01 -0.01 -0.00 -0.04 2.56 2.49 1arqB1 MET 4 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06 1arqB1 SER 5 H -0.00 0.45 -0.17 -0.55 8.46 8.19 1arqB1 SER 5 HA -0.00 -0.03 0.21 -0.75 4.49 3.91 1arqB1 SER 5 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 1arqB1 SER 5 HB3 -0.01 0.04 -0.03 -0.04 3.93 3.89 1arqB1 LYS 6 H 0.00 0.37 -0.58 -0.55 8.42 7.66 1arqB1 LYS 6 HA 0.01 0.04 0.10 -0.75 4.32 3.71 1arqB1 LYS 6 HB2 0.00 -0.02 -0.17 -0.04 1.87 1.64 1arqB1 LYS 6 HB3 0.01 -0.04 0.15 -0.04 1.79 1.86 1arqB1 LYS 6 HG2 0.01 -0.03 -0.07 -0.04 1.46 1.32 1arqB1 LYS 6 HG3 0.00 0.18 -0.06 -0.04 1.46 1.54 1arqB1 LYS 6 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 1arqB1 LYS 6 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 1arqB1 LYS 6 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.87 1arqB1 LYS 6 HE3 0.00 -0.05 -0.07 -0.04 2.99 2.84 1arqB1 MET 7 H 0.01 0.55 -0.23 -0.55 8.47 8.25 1arqB1 MET 7 HA 0.03 0.12 0.76 -0.75 4.52 4.67 1arqB1 MET 7 HB2 -0.00 0.07 -0.01 -0.04 2.15 2.16 1arqB1 MET 7 HB3 0.01 -0.07 -0.12 -0.04 2.03 1.81 1arqB1 MET 7 HG2 0.00 0.16 -0.33 -0.04 2.63 2.42 1arqB1 MET 7 HG3 -0.01 -0.09 -0.06 -0.04 2.56 2.36 1arqB1 MET 7 HE3 -0.00 -0.02 -0.04 -0.04 2.10 1.99 1arqB1 PRO 8 HA 0.07 0.07 0.51 -0.51 4.44 4.58 1arqB1 PRO 8 HB2 0.13 -0.01 0.13 -0.04 2.28 2.49 1arqB1 PRO 8 HB3 0.07 0.01 0.09 -0.04 2.02 2.14 1arqB1 PRO 8 HG2 0.09 0.00 0.10 -0.04 2.03 2.18 1arqB1 PRO 8 HG3 0.05 0.02 0.05 -0.04 2.03 2.12 1arqB1 PRO 8 HD2 0.05 0.10 0.18 -0.04 3.68 3.97 1arqB1 PRO 8 HD3 0.04 0.17 -0.01 -0.04 3.65 3.81 1arqB1 GLN 9 H 0.05 0.38 0.42 -0.55 8.47 8.76 1arqB1 GLN 9 HA -0.07 0.08 0.63 -0.75 4.36 4.24 1arqB1 GLN 9 HB2 -0.10 -0.05 0.07 -0.04 2.15 2.03 1arqB1 GLN 9 HB3 -0.04 0.12 0.16 -0.04 2.02 2.21 1arqB1 GLN 9 HG2 0.00 0.05 0.14 -0.04 2.40 2.56 1arqB1 GLN 9 HG3 -0.02 -0.07 -0.06 -0.04 2.39 2.20 1arqB1 GLN 9 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.86 1arqB1 GLN 9 HE22 -0.03 -0.04 -0.04 -0.04 7.69 7.53 1arqB1 PHE 10 H -0.56 0.24 0.06 -0.55 8.34 7.53 1arqB1 PHE 10 HA -0.02 0.08 0.58 -0.75 4.62 4.50 1arqB1 PHE 10 HB2 -0.01 0.02 0.02 -0.04 3.15 3.14 1arqB1 PHE 10 HB3 -0.01 0.07 -0.14 -0.04 3.06 2.94 1arqB1 PHE 10 HD2 -0.02 0.10 -0.34 -0.04 7.28 6.99 1arqB1 PHE 10 HE2 0.00 0.02 -0.05 -0.04 7.38 7.31 1arqB1 PHE 10 HZ 0.04 -0.02 -0.03 -0.04 7.32 7.26 1arqB1 ASN 11 H 0.10 0.14 0.10 -0.55 8.53 8.32 1arqB1 ASN 11 HA -0.11 0.02 0.60 -0.75 4.76 4.52 1arqB1 ASN 11 HB2 -0.02 0.03 0.04 -0.04 2.88 2.89 1arqB1 ASN 11 HB3 0.03 0.01 0.13 -0.04 2.79 2.93 1arqB1 ASN 11 HD21 -0.00 -0.00 -0.05 -0.04 7.03 6.93 1arqB1 ASN 11 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.69 1arqB1 LEU 12 H -0.20 0.20 0.09 -0.55 8.37 7.92 1arqB1 LEU 12 HA -0.09 0.22 0.72 -0.75 4.35 4.44 1arqB1 LEU 12 HB2 -0.74 -0.04 0.16 -0.04 1.64 0.98 1arqB1 LEU 12 HB3 -1.20 0.01 -0.05 -0.04 1.64 0.37 1arqB1 LEU 12 HG -0.21 0.02 -0.26 -0.04 1.64 1.15 1arqB1 LEU 12 HD13 -0.59 -0.01 -0.03 -0.04 0.93 0.26 1arqB1 LEU 12 HD23 0.21 0.05 -0.05 -0.04 0.89 1.06 1arqB1 ARG 13 H 0.01 0.19 -0.10 -0.55 8.46 8.01 1arqB1 ARG 13 HA -0.01 0.13 0.86 -0.75 4.34 4.57 1arqB1 ARG 13 HB2 0.06 0.03 0.08 -0.04 1.90 2.03 1arqB1 ARG 13 HB3 0.02 -0.01 0.06 -0.04 1.80 1.82 1arqB1 ARG 13 HG2 0.09 0.01 0.13 -0.04 1.67 1.86 1arqB1 ARG 13 HG3 0.05 0.01 0.03 -0.04 1.67 1.72 1arqB1 ARG 13 HD2 0.05 0.02 0.01 -0.04 3.22 3.26 1arqB1 ARG 13 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 1arqB1 TRP 14 H 0.10 0.27 0.10 -0.55 7.97 7.89 1arqB1 TRP 14 HA 0.01 0.18 0.57 -0.75 4.62 4.63 1arqB1 TRP 14 HB2 0.01 -0.01 0.05 -0.04 3.23 3.24 1arqB1 TRP 14 HB3 0.01 -0.02 0.12 -0.04 3.23 3.30 1arqB1 TRP 14 HD1 0.02 0.23 -0.10 -0.04 7.22 7.32 1arqB1 TRP 14 HE1 0.04 0.03 -0.06 -0.04 10.20 10.16 1arqB1 TRP 14 HE3 0.01 -0.08 -0.06 -0.04 7.59 7.42 1arqB1 TRP 14 HZ2 0.04 0.03 -0.03 -0.04 7.44 7.44 1arqB1 TRP 14 HZ3 0.01 -0.02 -0.05 -0.04 7.13 7.02 1arqB1 TRP 14 HH2 0.02 0.01 -0.02 -0.04 7.19 7.16 1arqB1 PRO 15 HA 0.08 0.12 0.56 -0.51 4.44 4.70 1arqB1 PRO 15 HB2 0.04 -0.18 -0.07 -0.04 2.28 2.03 1arqB1 PRO 15 HB3 0.04 0.08 0.07 -0.04 2.02 2.17 1arqB1 PRO 15 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 1arqB1 PRO 15 HG3 0.02 0.12 0.06 -0.04 2.03 2.19 1arqB1 PRO 15 HD2 0.05 0.08 0.21 -0.04 3.68 3.97 1arqB1 PRO 15 HD3 0.09 0.23 0.11 -0.04 3.65 4.04 1arqB1 ARG 16 H 0.05 0.18 0.11 -0.55 8.46 8.25 1arqB1 ARG 16 HA 0.06 0.09 0.21 -0.75 4.34 3.94 1arqB1 ARG 16 HB2 0.03 0.06 0.18 -0.04 1.90 2.13 1arqB1 ARG 16 HB3 0.03 -0.01 0.21 -0.04 1.80 1.99 1arqB1 ARG 16 HG2 0.02 0.00 0.05 -0.04 1.67 1.70 1arqB1 ARG 16 HG3 0.03 0.01 0.09 -0.04 1.67 1.76 1arqB1 ARG 16 HD2 0.02 0.01 0.03 -0.04 3.22 3.24 1arqB1 ARG 16 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 1arqB1 GLU 17 H 0.04 0.07 -0.23 -0.55 8.60 7.93 1arqB1 GLU 17 HA 0.03 0.05 -0.14 -0.75 4.29 3.48 1arqB1 GLU 17 HB2 0.02 -0.01 0.09 -0.04 2.09 2.14 1arqB1 GLU 17 HB3 0.02 0.07 0.04 -0.04 1.99 2.07 1arqB1 GLU 17 HG2 0.01 0.05 0.01 -0.04 2.34 2.38 1arqB1 GLU 17 HG3 0.02 -0.09 0.05 -0.04 2.34 2.28 1arqB1 VAL 18 H 0.06 0.21 -0.14 -0.55 8.24 7.83 1arqB1 VAL 18 HA 0.03 0.04 0.22 -0.75 4.13 3.67 1arqB1 VAL 18 HB 0.12 0.09 0.22 -0.04 2.12 2.51 1arqB1 VAL 18 HG13 -0.10 0.01 -0.02 -0.04 0.97 0.82 1arqB1 VAL 18 HG23 -0.06 -0.01 0.05 -0.04 0.95 0.90 1arqB1 LEU 19 H 0.19 0.49 0.00 -0.55 8.37 8.51 1arqB1 LEU 19 HA 0.27 -0.00 -0.07 -0.75 4.35 3.79 1arqB1 LEU 19 HB2 0.05 -0.00 0.10 -0.04 1.64 1.75 1arqB1 LEU 19 HB3 0.25 -0.02 0.06 -0.04 1.64 1.88 1arqB1 LEU 19 HG 0.11 0.20 -0.01 -0.04 1.64 1.90 1arqB1 LEU 19 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 1arqB1 LEU 19 HD23 0.11 -0.03 -0.09 -0.04 0.89 0.84 1arqB1 ASP 20 H 0.07 0.58 -0.21 -0.55 8.40 8.29 1arqB1 ASP 20 HA 0.03 -0.00 0.30 -0.75 4.63 4.20 1arqB1 ASP 20 HB2 0.04 0.09 -0.07 -0.04 2.71 2.72 1arqB1 ASP 20 HB3 0.02 -0.04 -0.03 -0.04 2.70 2.61 1arqB1 LEU 21 H 0.05 0.67 0.06 -0.55 8.37 8.60 1arqB1 LEU 21 HA 0.02 -0.03 0.40 -0.75 4.35 3.99 1arqB1 LEU 21 HB2 0.02 -0.03 0.11 -0.04 1.64 1.71 1arqB1 LEU 21 HB3 0.03 0.09 0.19 -0.04 1.64 1.90 1arqB1 LEU 21 HG 0.02 -0.01 -0.05 -0.04 1.64 1.55 1arqB1 LEU 21 HD13 0.01 -0.02 0.07 -0.04 0.93 0.95 1arqB1 LEU 21 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 1arqB1 VAL 22 H 0.08 0.73 -0.03 -0.55 8.24 8.47 1arqB1 VAL 22 HA 0.06 -0.02 0.36 -0.75 4.13 3.78 1arqB1 VAL 22 HB 0.14 0.17 0.08 -0.04 2.12 2.46 1arqB1 VAL 22 HG13 0.14 -0.02 -0.06 -0.04 0.97 0.99 1arqB1 VAL 22 HG23 0.19 0.04 -0.04 -0.04 0.95 1.10 1arqB1 ARG 23 H 0.05 0.46 -0.30 -0.55 8.46 8.12 1arqB1 ARG 23 HA 0.02 -0.10 0.08 -0.75 4.34 3.58 1arqB1 ARG 23 HB2 0.02 0.27 0.27 -0.04 1.90 2.42 1arqB1 ARG 23 HB3 0.01 -0.06 0.10 -0.04 1.80 1.81 1arqB1 ARG 23 HG2 -0.00 -0.10 0.02 -0.04 1.67 1.55 1arqB1 ARG 23 HG3 0.02 0.15 0.10 -0.04 1.67 1.90 1arqB1 ARG 23 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 1arqB1 ARG 23 HD3 -0.00 -0.04 -0.00 -0.04 3.22 3.14 1arqB1 LYS 24 H 0.02 0.48 -0.06 -0.55 8.42 8.31 1arqB1 LYS 24 HA 0.01 -0.04 0.09 -0.75 4.32 3.63 1arqB1 LYS 24 HB2 0.02 0.16 0.27 -0.04 1.87 2.28 1arqB1 LYS 24 HB3 0.01 -0.03 0.12 -0.04 1.79 1.85 1arqB1 LYS 24 HG2 0.01 0.05 0.06 -0.04 1.46 1.54 1arqB1 LYS 24 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 1arqB1 LYS 24 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 1arqB1 LYS 24 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 1arqB1 LYS 24 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1arqB1 LYS 24 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1arqB1 VAL 25 H 0.02 0.60 -0.04 -0.55 8.24 8.28 1arqB1 VAL 25 HA 0.01 -0.01 0.20 -0.75 4.13 3.58 1arqB1 VAL 25 HB 0.02 0.07 0.24 -0.04 2.12 2.41 1arqB1 VAL 25 HG13 0.01 -0.02 0.00 -0.04 0.97 0.93 1arqB1 VAL 25 HG23 0.01 0.05 0.06 -0.04 0.95 1.03 1arqB1 ALA 26 H 0.02 0.91 0.21 -0.55 8.40 8.99 1arqB1 ALA 26 HA 0.02 -0.01 0.20 -0.75 4.34 3.79 1arqB1 ALA 26 HB3 0.03 -0.02 0.01 -0.04 1.41 1.38 1arqB1 GLU 27 H 0.01 0.79 -0.17 -0.55 8.60 8.69 1arqB1 GLU 27 HA 0.00 -0.10 0.65 -0.75 4.29 4.08 1arqB1 GLU 27 HB2 0.01 0.27 0.04 -0.04 2.09 2.37 1arqB1 GLU 27 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 1arqB1 GLU 27 HG2 -0.00 -0.10 0.01 -0.04 2.34 2.21 1arqB1 GLU 27 HG3 0.00 -0.01 0.00 -0.04 2.34 2.30 1arqB1 GLU 28 H 0.01 0.61 0.16 -0.55 8.60 8.83 1arqB1 GLU 28 HA 0.00 0.01 0.28 -0.75 4.29 3.83 1arqB1 GLU 28 HB2 0.00 -0.06 0.12 -0.04 2.09 2.11 1arqB1 GLU 28 HB3 0.01 0.01 0.16 -0.04 1.99 2.13 1arqB1 GLU 28 HG2 0.01 0.30 0.31 -0.04 2.34 2.92 1arqB1 GLU 28 HG3 0.01 -0.04 -0.08 -0.04 2.34 2.19 1arqB1 ASN 29 H 0.01 0.52 -0.12 -0.55 8.53 8.39 1arqB1 ASN 29 HA 0.01 0.05 0.51 -0.75 4.76 4.58 1arqB1 ASN 29 HB2 0.01 -0.02 -0.05 -0.04 2.88 2.78 1arqB1 ASN 29 HB3 0.01 -0.03 0.03 -0.04 2.79 2.76 1arqB1 ASN 29 HD21 0.01 -0.09 -0.02 -0.04 7.03 6.88 1arqB1 ASN 29 HD22 0.01 -0.05 -0.07 -0.04 7.74 7.59 1arqB1 GLY 30 H 0.00 0.30 -0.44 -0.55 8.43 7.75 1arqB1 GLY 30 HA2 0.00 0.05 0.27 -0.51 4.01 3.82 1arqB1 GLY 30 HA3 0.00 0.06 0.36 -0.51 4.01 3.92 1arqB1 ARG 31 H 0.00 0.48 0.16 -0.55 8.46 8.55 1arqB1 ARG 31 HA -0.00 0.18 0.73 -0.75 4.34 4.49 1arqB1 ARG 31 HB2 0.01 -0.10 -0.00 -0.04 1.90 1.77 1arqB1 ARG 31 HB3 0.01 0.16 -0.31 -0.04 1.80 1.62 1arqB1 ARG 31 HG2 0.01 0.09 -0.09 -0.04 1.67 1.64 1arqB1 ARG 31 HG3 0.02 -0.18 0.08 -0.04 1.67 1.55 1arqB1 ARG 31 HD2 0.02 -0.02 -0.12 -0.04 3.22 3.06 1arqB1 ARG 31 HD3 0.02 0.11 -0.12 -0.04 3.22 3.19 1arqB1 SER 32 H -0.01 0.28 -0.02 -0.55 8.46 8.17 1arqB1 SER 32 HA -0.01 0.07 0.13 -0.75 4.49 3.93 1arqB1 SER 32 HB2 -0.03 -0.01 0.13 -0.04 3.95 4.00 1arqB1 SER 32 HB3 -0.03 0.03 0.20 -0.04 3.93 4.09 1arqB1 VAL 33 H -0.00 0.15 -0.52 -0.55 8.24 7.33 1arqB1 VAL 33 HA 0.01 -0.00 0.28 -0.75 4.13 3.67 1arqB1 VAL 33 HB -0.03 0.10 0.12 -0.04 2.12 2.27 1arqB1 VAL 33 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.76 1arqB1 VAL 33 HG23 -0.00 0.00 -0.14 -0.04 0.95 0.77 1arqB1 ASN 34 H -0.04 0.60 0.24 -0.55 8.53 8.79 1arqB1 ASN 34 HA -0.02 0.02 0.53 -0.75 4.76 4.54 1arqB1 ASN 34 HB2 -0.08 0.02 0.18 -0.04 2.88 2.95 1arqB1 ASN 34 HB3 -0.06 0.07 0.18 -0.04 2.79 2.93 1arqB1 ASN 34 HD21 -0.09 0.04 0.01 -0.04 7.03 6.95 1arqB1 ASN 34 HD22 -0.10 0.00 0.05 -0.04 7.74 7.65 1arqB1 SER 35 H -0.02 0.17 -0.36 -0.55 8.46 7.70 1arqB1 SER 35 HA -0.01 0.05 0.12 -0.75 4.49 3.90 1arqB1 SER 35 HB2 -0.04 -0.00 -0.03 -0.04 3.95 3.84 1arqB1 SER 35 HB3 -0.00 0.10 -0.04 -0.04 3.93 3.94 1arqB1 GLU 36 H 0.02 0.22 -0.22 -0.55 8.60 8.07 1arqB1 GLU 36 HA 0.04 0.01 0.29 -0.75 4.29 3.87 1arqB1 GLU 36 HB2 0.03 -0.00 0.12 -0.04 2.09 2.20 1arqB1 GLU 36 HB3 0.04 0.04 0.16 -0.04 1.99 2.18 1arqB1 GLU 36 HG2 0.04 -0.01 0.04 -0.04 2.34 2.37 1arqB1 GLU 36 HG3 0.03 -0.03 0.01 -0.04 2.34 2.31 1arqB1 ILE 37 H 0.06 0.55 -0.08 -0.55 8.25 8.24 1arqB1 ILE 37 HA 0.10 -0.01 0.36 -0.75 4.18 3.87 1arqB1 ILE 37 HB 0.08 0.10 0.15 -0.04 1.89 2.17 1arqB1 ILE 37 HG12 0.21 -0.03 -0.00 -0.04 1.49 1.63 1arqB1 ILE 37 HG13 0.09 -0.01 0.02 -0.04 1.21 1.27 1arqB1 ILE 37 HG23 0.16 -0.00 -0.01 -0.04 0.93 1.03 1arqB1 ILE 37 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 1arqB1 TYR 38 H 0.18 0.53 -0.13 -0.55 8.29 8.32 1arqB1 TYR 38 HA 0.01 -0.03 0.10 -0.75 4.56 3.89 1arqB1 TYR 38 HB2 0.02 0.09 0.09 -0.04 3.06 3.22 1arqB1 TYR 38 HB3 0.01 0.02 0.15 -0.04 2.98 3.12 1arqB1 TYR 38 HD2 0.04 -0.00 -0.07 -0.04 7.15 7.07 1arqB1 TYR 38 HE2 0.05 0.01 -0.04 -0.04 6.85 6.83 1arqB1 GLN 39 H 0.17 0.74 0.00 -0.55 8.47 8.84 1arqB1 GLN 39 HA 0.05 -0.01 0.26 -0.75 4.36 3.91 1arqB1 GLN 39 HB2 0.06 -0.05 0.06 -0.04 2.15 2.18 1arqB1 GLN 39 HB3 0.12 -0.00 0.09 -0.04 2.02 2.19 1arqB1 GLN 39 HG2 0.06 0.26 0.15 -0.04 2.40 2.82 1arqB1 GLN 39 HG3 0.03 -0.05 -0.06 -0.04 2.39 2.27 1arqB1 GLN 39 HE21 0.03 -0.01 -0.07 -0.04 6.97 6.87 1arqB1 GLN 39 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.61 1arqB1 ARG 40 H 0.02 0.53 -0.07 -0.55 8.46 8.39 1arqB1 ARG 40 HA -0.03 -0.01 0.30 -0.75 4.34 3.84 1arqB1 ARG 40 HB2 0.01 0.11 0.19 -0.04 1.90 2.17 1arqB1 ARG 40 HB3 -0.02 -0.06 0.12 -0.04 1.80 1.80 1arqB1 ARG 40 HG2 0.02 0.22 0.12 -0.04 1.67 1.99 1arqB1 ARG 40 HG3 0.02 -0.07 0.02 -0.04 1.67 1.60 1arqB1 ARG 40 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.17 1arqB1 ARG 40 HD3 0.00 -0.03 -0.12 -0.04 3.22 3.03 1arqB1 VAL 41 H -0.11 0.59 -0.14 -0.55 8.24 8.03 1arqB1 VAL 41 HA -0.39 -0.04 0.26 -0.75 4.13 3.20 1arqB1 VAL 41 HB -0.24 0.22 0.13 -0.04 2.12 2.18 1arqB1 VAL 41 HG13 -0.64 -0.02 -0.04 -0.04 0.97 0.23 1arqB1 VAL 41 HG23 -0.06 0.00 0.01 -0.04 0.95 0.86 1arqB1 MET 42 H -0.27 0.52 -0.01 -0.55 8.47 8.17 1arqB1 MET 42 HA -0.10 -0.01 0.22 -0.75 4.52 3.89 1arqB1 MET 42 HB2 -0.08 0.09 0.10 -0.04 2.15 2.21 1arqB1 MET 42 HB3 -0.02 -0.04 -0.05 -0.04 2.03 1.88 1arqB1 MET 42 HG2 -0.20 -0.04 -0.01 -0.04 2.63 2.33 1arqB1 MET 42 HG3 -0.55 0.18 -0.01 -0.04 2.56 2.14 1arqB1 MET 42 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.04 1arqB1 GLU 43 H -0.08 0.69 -0.08 -0.55 8.60 8.59 1arqB1 GLU 43 HA 0.01 -0.02 0.52 -0.75 4.29 4.05 1arqB1 GLU 43 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 1arqB1 GLU 43 HB3 -0.03 0.15 0.18 -0.04 1.99 2.24 1arqB1 GLU 43 HG2 -0.00 0.01 -0.16 -0.04 2.34 2.14 1arqB1 GLU 43 HG3 0.00 -0.05 0.03 -0.04 2.34 2.29 1arqB1 SER 44 H -0.09 0.53 -0.08 -0.55 8.46 8.27 1arqB1 SER 44 HA 0.03 -0.01 0.45 -0.75 4.49 4.21 1arqB1 SER 44 HB2 -0.16 0.22 0.19 -0.04 3.95 4.17 1arqB1 SER 44 HB3 0.04 -0.13 0.07 -0.04 3.93 3.87 1arqB1 PHE 45 H 0.15 0.42 -0.17 -0.55 8.34 8.19 1arqB1 PHE 45 HA -0.02 -0.03 0.18 -0.75 4.62 3.99 1arqB1 PHE 45 HB2 -0.05 0.16 0.07 -0.04 3.15 3.30 1arqB1 PHE 45 HB3 -0.04 -0.07 0.06 -0.04 3.06 2.97 1arqB1 PHE 45 HD2 -0.06 -0.07 -0.10 -0.04 7.28 7.01 1arqB1 PHE 45 HE2 -0.05 -0.04 -0.05 -0.04 7.38 7.21 1arqB1 PHE 45 HZ -0.03 -0.03 -0.03 -0.04 7.32 7.18 1arqB1 LYS 46 H 0.11 0.32 -0.72 -0.55 8.42 7.57 1arqB1 LYS 46 HA 0.05 -0.00 0.48 -0.75 4.32 4.09 1arqB1 LYS 46 HB2 0.04 0.30 0.15 -0.04 1.87 2.32 1arqB1 LYS 46 HB3 0.03 -0.09 0.03 -0.04 1.79 1.71 1arqB1 LYS 46 HG2 0.03 -0.08 0.07 -0.04 1.46 1.43 1arqB1 LYS 46 HG3 0.04 0.08 0.07 -0.04 1.46 1.61 1arqB1 LYS 46 HD2 0.02 -0.07 0.04 -0.04 1.69 1.63 1arqB1 LYS 46 HD3 0.02 0.16 0.13 -0.04 1.68 1.95 1arqB1 LYS 46 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 1arqB1 LYS 46 HE3 0.02 -0.04 0.02 -0.04 2.99 2.94 1arqB1 LYS 47 H 0.05 0.39 -0.23 -0.55 8.42 8.07 1arqB1 LYS 47 HA 0.01 0.10 0.60 -0.75 4.32 4.27 1arqB1 LYS 47 HB2 0.02 -0.00 0.05 -0.04 1.87 1.89 1arqB1 LYS 47 HB3 0.03 0.10 0.22 -0.04 1.79 2.10 1arqB1 LYS 47 HG2 0.01 -0.17 0.04 -0.04 1.46 1.29 1arqB1 LYS 47 HG3 0.01 -0.00 0.04 -0.04 1.46 1.46 1arqB1 LYS 47 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 1arqB1 LYS 47 HD3 0.02 0.41 0.13 -0.04 1.68 2.20 1arqB1 LYS 47 HE2 0.00 -0.24 0.04 -0.04 2.99 2.75 1arqB1 LYS 47 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1arqB1 GLU 48 H -0.01 0.41 -0.27 -0.55 8.60 8.18 1arqB1 GLU 48 HA -0.09 0.04 0.47 -0.75 4.29 3.96 1arqB1 GLU 48 HB2 -0.04 0.25 0.15 -0.04 2.09 2.41 1arqB1 GLU 48 HB3 -0.05 -0.08 0.19 -0.04 1.99 2.01 1arqB1 GLU 48 HG2 -0.11 -0.06 0.08 -0.04 2.34 2.21 1arqB1 GLU 48 HG3 -0.16 -0.04 0.09 -0.04 2.34 2.19 1arqB1 GLY 49 H -0.02 0.59 -0.25 -0.55 8.43 8.20 1arqB1 GLY 49 HA2 -0.04 0.15 0.53 -0.51 4.01 4.14 1arqB1 GLY 49 HA3 -0.02 -0.04 0.38 -0.51 4.01 3.82 1arqB1 ARG 50 H -0.01 0.19 0.15 -0.55 8.46 8.24 1arqB1 ARG 50 HA -0.00 0.12 0.31 -0.75 4.34 4.01 1arqB1 ARG 50 HB2 -0.00 -0.06 0.04 -0.04 1.90 1.83 1arqB1 ARG 50 HB3 0.00 0.16 0.10 -0.04 1.80 2.02 1arqB1 ARG 50 HG2 0.00 -0.03 0.04 -0.04 1.67 1.64 1arqB1 ARG 50 HG3 0.01 -0.08 0.15 -0.04 1.67 1.70 1arqB1 ARG 50 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.20 1arqB1 ARG 50 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.16 1arqB1 ILE 51 H 0.01 0.04 -0.32 -0.55 8.25 7.43 1arqB1 ILE 51 HA 0.05 0.32 0.42 -0.75 4.18 4.21 1arqB1 ILE 51 HB 0.14 0.01 0.05 -0.04 1.89 2.05 1arqB1 ILE 51 HG12 0.08 0.05 -0.19 -0.04 1.49 1.40 1arqB1 ILE 51 HG13 0.06 0.12 -0.11 -0.04 1.21 1.24 1arqB1 ILE 51 HG23 0.12 0.02 -0.12 -0.04 0.93 0.91 1arqB1 ILE 51 HD13 0.18 -0.01 -0.02 -0.04 0.88 0.99 1arqB1 GLY 52 H 0.05 0.10 0.14 -0.55 8.43 8.18 1arqB1 GLY 52 HA2 0.02 0.09 0.26 -0.51 4.01 3.88 1arqB1 GLY 52 HA3 0.02 -0.05 0.34 -0.51 4.01 3.81 1arqB1 ALA 53 H 0.02 0.52 -0.62 -0.55 8.40 7.77 1arqB1 ALA 53 HA 0.01 0.12 0.28 -0.75 4.34 3.99 1arqB1 ALA 53 HB3 0.01 0.04 0.06 -0.04 1.41 1.48