============================================================================= 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 -4.245 -7.048 -10.244 -99.200 -91.000 TRP 14 1.040 5.235 -2.887 -9.573 -99.200 -91.000 TRP6 14 1.020 4.521 -1.441 -7.897 -99.200 -91.000 TYR 38 0.840 -7.346 0.691 -0.948 -99.200 -91.000 PHE 45 1.000 -7.881 5.258 -8.649 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1arqA1 MET 1 HA 0.01 0.22 -0.02 -0.75 4.52 3.98 1arqA1 MET 1 HB2 0.00 -0.21 -0.16 -0.04 2.15 1.75 1arqA1 MET 1 HB3 0.01 0.00 0.01 -0.04 2.03 2.02 1arqA1 MET 1 HG2 0.01 0.01 -0.03 -0.04 2.63 2.59 1arqA1 MET 1 HG3 0.01 0.04 -0.18 -0.04 2.56 2.38 1arqA1 MET 1 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.03 1arqA1 LYS 2 H 0.01 0.26 0.01 -0.55 8.42 8.15 1arqA1 LYS 2 HA 0.01 0.05 -0.09 -0.75 4.32 3.54 1arqA1 LYS 2 HB2 0.01 -0.01 0.04 -0.04 1.87 1.87 1arqA1 LYS 2 HB3 0.01 -0.02 0.02 -0.04 1.79 1.77 1arqA1 LYS 2 HG2 0.02 0.08 0.07 -0.04 1.46 1.59 1arqA1 LYS 2 HG3 0.01 -0.01 0.02 -0.04 1.46 1.45 1arqA1 LYS 2 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 1arqA1 LYS 2 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.59 1arqA1 LYS 2 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 1arqA1 LYS 2 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1arqA1 GLY 3 H 0.01 0.12 -0.38 -0.55 8.43 7.63 1arqA1 GLY 3 HA2 0.00 0.07 0.54 -0.51 4.01 4.11 1arqA1 GLY 3 HA3 0.00 0.00 0.33 -0.51 4.01 3.83 1arqA1 MET 4 H 0.00 0.58 0.05 -0.55 8.47 8.56 1arqA1 MET 4 HA 0.00 -0.00 0.34 -0.75 4.52 4.11 1arqA1 MET 4 HB2 0.00 -0.03 -0.08 -0.04 2.15 2.00 1arqA1 MET 4 HB3 0.00 0.06 -0.69 -0.04 2.03 1.36 1arqA1 MET 4 HG2 -0.00 -0.00 -0.11 -0.04 2.63 2.47 1arqA1 MET 4 HG3 -0.00 -0.05 -0.06 -0.04 2.56 2.40 1arqA1 MET 4 HE3 -0.00 -0.02 -0.04 -0.04 2.10 1.99 1arqA1 SER 5 H 0.00 0.53 0.23 -0.55 8.46 8.67 1arqA1 SER 5 HA 0.00 0.09 0.35 -0.75 4.49 4.18 1arqA1 SER 5 HB2 -0.00 -0.07 -0.11 -0.04 3.95 3.73 1arqA1 SER 5 HB3 -0.00 -0.07 0.09 -0.04 3.93 3.90 1arqA1 LYS 6 H 0.00 0.45 -0.16 -0.55 8.42 8.17 1arqA1 LYS 6 HA -0.00 0.09 0.61 -0.75 4.32 4.27 1arqA1 LYS 6 HB2 0.00 0.03 0.16 -0.04 1.87 2.01 1arqA1 LYS 6 HB3 -0.00 -0.04 0.14 -0.04 1.79 1.85 1arqA1 LYS 6 HG2 -0.00 0.04 -0.30 -0.04 1.46 1.16 1arqA1 LYS 6 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.40 1arqA1 LYS 6 HD2 -0.00 -0.05 0.04 -0.04 1.69 1.63 1arqA1 LYS 6 HD3 -0.00 0.04 0.15 -0.04 1.68 1.82 1arqA1 LYS 6 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.91 1arqA1 LYS 6 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.92 1arqA1 MET 7 H 0.00 0.16 -0.15 -0.55 8.47 7.93 1arqA1 MET 7 HA 0.02 0.19 0.61 -0.75 4.52 4.58 1arqA1 MET 7 HB2 -0.00 -0.00 0.05 -0.04 2.15 2.16 1arqA1 MET 7 HB3 -0.00 -0.03 0.10 -0.04 2.03 2.05 1arqA1 MET 7 HG2 -0.00 -0.04 -0.14 -0.04 2.63 2.41 1arqA1 MET 7 HG3 0.01 0.10 -0.04 -0.04 2.56 2.59 1arqA1 MET 7 HE3 -0.05 -0.01 -0.03 -0.04 2.10 1.97 1arqA1 PRO 8 HA 0.01 -0.07 0.51 -0.51 4.44 4.38 1arqA1 PRO 8 HB2 0.04 0.02 0.08 -0.04 2.28 2.37 1arqA1 PRO 8 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1arqA1 PRO 8 HG2 0.03 0.01 0.06 -0.04 2.03 2.10 1arqA1 PRO 8 HG3 0.01 0.05 -0.01 -0.04 2.03 2.04 1arqA1 PRO 8 HD2 0.04 0.06 0.16 -0.04 3.68 3.91 1arqA1 PRO 8 HD3 0.02 0.47 0.25 -0.04 3.65 4.35 1arqA1 GLN 9 H 0.01 0.14 0.22 -0.55 8.47 8.28 1arqA1 GLN 9 HA 0.05 0.07 0.58 -0.75 4.36 4.30 1arqA1 GLN 9 HB2 0.01 -0.02 -0.04 -0.04 2.15 2.06 1arqA1 GLN 9 HB3 0.00 0.07 0.12 -0.04 2.02 2.18 1arqA1 GLN 9 HG2 -0.02 -0.03 0.12 -0.04 2.40 2.43 1arqA1 GLN 9 HG3 -0.02 -0.02 -0.12 -0.04 2.39 2.18 1arqA1 GLN 9 HE21 -0.01 0.00 -0.00 -0.04 6.97 6.92 1arqA1 GLN 9 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.58 1arqA1 PHE 10 H 0.12 0.26 -0.09 -0.55 8.34 8.08 1arqA1 PHE 10 HA -0.02 0.11 0.65 -0.75 4.62 4.62 1arqA1 PHE 10 HB2 -0.01 0.07 -0.30 -0.04 3.15 2.87 1arqA1 PHE 10 HB3 -0.02 -0.02 0.04 -0.04 3.06 3.01 1arqA1 PHE 10 HD2 -0.01 0.04 -0.22 -0.04 7.28 7.05 1arqA1 PHE 10 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 1arqA1 PHE 10 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.28 1arqA1 ASN 11 H 0.07 0.20 0.06 -0.55 8.53 8.32 1arqA1 ASN 11 HA 0.02 0.04 0.84 -0.75 4.76 4.91 1arqA1 ASN 11 HB2 0.01 -0.00 0.06 -0.04 2.88 2.90 1arqA1 ASN 11 HB3 0.01 0.01 0.17 -0.04 2.79 2.95 1arqA1 ASN 11 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 1arqA1 ASN 11 HD22 -0.02 -0.01 0.04 -0.04 7.74 7.71 1arqA1 LEU 12 H -0.08 0.21 0.08 -0.55 8.37 8.03 1arqA1 LEU 12 HA -0.01 0.20 0.83 -0.75 4.35 4.61 1arqA1 LEU 12 HB2 -0.60 -0.03 -0.02 -0.04 1.64 0.95 1arqA1 LEU 12 HB3 -0.66 0.00 -0.09 -0.04 1.64 0.85 1arqA1 LEU 12 HG -0.13 -0.05 -0.26 -0.04 1.64 1.16 1arqA1 LEU 12 HD13 -0.33 0.00 -0.06 -0.04 0.93 0.50 1arqA1 LEU 12 HD23 -0.19 0.03 -0.10 -0.04 0.89 0.59 1arqA1 ARG 13 H -0.03 0.25 0.09 -0.55 8.46 8.22 1arqA1 ARG 13 HA -0.07 0.17 0.99 -0.75 4.34 4.68 1arqA1 ARG 13 HB2 0.05 0.01 -0.06 -0.04 1.90 1.86 1arqA1 ARG 13 HB3 0.01 0.04 -0.16 -0.04 1.80 1.64 1arqA1 ARG 13 HG2 0.10 0.00 0.04 -0.04 1.67 1.77 1arqA1 ARG 13 HG3 0.05 0.01 -0.05 -0.04 1.67 1.64 1arqA1 ARG 13 HD2 0.07 -0.04 0.04 -0.04 3.22 3.25 1arqA1 ARG 13 HD3 0.07 0.01 0.01 -0.04 3.22 3.27 1arqA1 TRP 14 H 0.16 0.24 0.15 -0.55 7.97 7.97 1arqA1 TRP 14 HA 0.01 0.22 0.73 -0.75 4.62 4.82 1arqA1 TRP 14 HB2 0.01 -0.03 -0.06 -0.04 3.23 3.11 1arqA1 TRP 14 HB3 0.01 0.02 0.02 -0.04 3.23 3.24 1arqA1 TRP 14 HD1 0.01 0.32 -0.25 -0.04 7.22 7.26 1arqA1 TRP 14 HE1 -0.01 0.03 -0.07 -0.04 10.20 10.11 1arqA1 TRP 14 HE3 0.00 -0.07 -0.11 -0.04 7.59 7.37 1arqA1 TRP 14 HZ2 -0.03 0.04 -0.06 -0.04 7.44 7.35 1arqA1 TRP 14 HZ3 -0.00 -0.00 -0.08 -0.04 7.13 7.00 1arqA1 TRP 14 HH2 -0.01 0.03 -0.05 -0.04 7.19 7.12 1arqA1 PRO 15 HA 0.08 0.08 0.54 -0.51 4.44 4.63 1arqA1 PRO 15 HB2 0.04 -0.17 0.06 -0.04 2.28 2.16 1arqA1 PRO 15 HB3 0.03 0.10 0.13 -0.04 2.02 2.24 1arqA1 PRO 15 HG2 -0.04 0.04 0.12 -0.04 2.03 2.10 1arqA1 PRO 15 HG3 -0.01 0.12 0.10 -0.04 2.03 2.21 1arqA1 PRO 15 HD2 -0.00 0.11 0.22 -0.04 3.68 3.97 1arqA1 PRO 15 HD3 0.06 0.22 0.16 -0.04 3.65 4.05 1arqA1 ARG 16 H 0.06 0.21 0.20 -0.55 8.46 8.38 1arqA1 ARG 16 HA 0.05 0.00 0.36 -0.75 4.34 4.00 1arqA1 ARG 16 HB2 0.04 0.00 0.16 -0.04 1.90 2.07 1arqA1 ARG 16 HB3 0.04 0.03 0.16 -0.04 1.80 1.99 1arqA1 ARG 16 HG2 0.03 -0.01 -0.10 -0.04 1.67 1.55 1arqA1 ARG 16 HG3 0.03 -0.01 0.06 -0.04 1.67 1.71 1arqA1 ARG 16 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 1arqA1 ARG 16 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 1arqA1 GLU 17 H 0.04 0.10 -0.26 -0.55 8.60 7.93 1arqA1 GLU 17 HA 0.04 0.05 -0.00 -0.75 4.29 3.62 1arqA1 GLU 17 HB2 0.02 0.06 0.07 -0.04 2.09 2.21 1arqA1 GLU 17 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 1arqA1 GLU 17 HG2 0.02 -0.00 0.01 -0.04 2.34 2.33 1arqA1 GLU 17 HG3 0.01 0.07 0.00 -0.04 2.34 2.39 1arqA1 VAL 18 H 0.07 0.30 -0.22 -0.55 8.24 7.84 1arqA1 VAL 18 HA 0.04 0.06 0.22 -0.75 4.13 3.69 1arqA1 VAL 18 HB 0.13 0.15 0.20 -0.04 2.12 2.56 1arqA1 VAL 18 HG13 -0.03 0.01 -0.01 -0.04 0.97 0.90 1arqA1 VAL 18 HG23 -0.06 -0.01 0.05 -0.04 0.95 0.89 1arqA1 LEU 19 H 0.16 0.48 -0.09 -0.55 8.37 8.38 1arqA1 LEU 19 HA 0.18 -0.01 0.15 -0.75 4.35 3.91 1arqA1 LEU 19 HB2 0.20 -0.06 -0.02 -0.04 1.64 1.72 1arqA1 LEU 19 HB3 0.13 0.26 0.09 -0.04 1.64 2.09 1arqA1 LEU 19 HG 0.05 0.06 -0.05 -0.04 1.64 1.66 1arqA1 LEU 19 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.87 1arqA1 LEU 19 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 1arqA1 ASP 20 H 0.07 0.58 -0.09 -0.55 8.40 8.41 1arqA1 ASP 20 HA 0.03 -0.02 0.35 -0.75 4.63 4.25 1arqA1 ASP 20 HB2 0.04 0.12 0.00 -0.04 2.71 2.82 1arqA1 ASP 20 HB3 0.03 -0.03 -0.05 -0.04 2.70 2.60 1arqA1 LEU 21 H 0.05 0.59 -0.05 -0.55 8.37 8.42 1arqA1 LEU 21 HA 0.03 -0.03 0.49 -0.75 4.35 4.08 1arqA1 LEU 21 HB2 0.03 -0.02 0.14 -0.04 1.64 1.75 1arqA1 LEU 21 HB3 0.04 0.11 0.23 -0.04 1.64 1.97 1arqA1 LEU 21 HG 0.03 -0.01 -0.04 -0.04 1.64 1.58 1arqA1 LEU 21 HD13 0.02 -0.02 0.07 -0.04 0.93 0.96 1arqA1 LEU 21 HD23 0.01 -0.01 0.00 -0.04 0.89 0.86 1arqA1 VAL 22 H 0.09 0.68 -0.10 -0.55 8.24 8.36 1arqA1 VAL 22 HA 0.07 -0.01 0.18 -0.75 4.13 3.61 1arqA1 VAL 22 HB 0.10 0.29 0.14 -0.04 2.12 2.60 1arqA1 VAL 22 HG13 0.07 -0.03 -0.06 -0.04 0.97 0.91 1arqA1 VAL 22 HG23 0.24 0.05 -0.08 -0.04 0.95 1.12 1arqA1 ARG 23 H 0.04 0.40 -0.28 -0.55 8.46 8.07 1arqA1 ARG 23 HA 0.02 -0.09 0.18 -0.75 4.34 3.69 1arqA1 ARG 23 HB2 0.02 0.23 0.28 -0.04 1.90 2.40 1arqA1 ARG 23 HB3 0.01 -0.05 0.12 -0.04 1.80 1.84 1arqA1 ARG 23 HG2 0.00 -0.11 0.04 -0.04 1.67 1.56 1arqA1 ARG 23 HG3 0.02 0.20 0.08 -0.04 1.67 1.93 1arqA1 ARG 23 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 1arqA1 ARG 23 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1arqA1 LYS 24 H 0.02 0.58 -0.03 -0.55 8.42 8.45 1arqA1 LYS 24 HA 0.01 -0.03 0.12 -0.75 4.32 3.66 1arqA1 LYS 24 HB2 0.02 -0.02 0.13 -0.04 1.87 1.96 1arqA1 LYS 24 HB3 0.02 0.14 0.26 -0.04 1.79 2.17 1arqA1 LYS 24 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 1arqA1 LYS 24 HG3 0.01 -0.02 0.04 -0.04 1.46 1.44 1arqA1 LYS 24 HD2 0.01 -0.01 0.01 -0.04 1.69 1.67 1arqA1 LYS 24 HD3 0.01 0.06 -0.30 -0.04 1.68 1.41 1arqA1 LYS 24 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1arqA1 LYS 24 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1arqA1 VAL 25 H 0.03 0.60 -0.08 -0.55 8.24 8.23 1arqA1 VAL 25 HA 0.02 -0.01 0.19 -0.75 4.13 3.57 1arqA1 VAL 25 HB 0.03 0.14 0.20 -0.04 2.12 2.45 1arqA1 VAL 25 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.90 1arqA1 VAL 25 HG23 0.02 0.06 0.01 -0.04 0.95 1.01 1arqA1 ALA 26 H 0.02 0.86 0.10 -0.55 8.40 8.83 1arqA1 ALA 26 HA 0.02 -0.02 0.25 -0.75 4.34 3.83 1arqA1 ALA 26 HB3 0.01 0.02 -0.18 -0.04 1.41 1.22 1arqA1 GLU 27 H 0.01 0.62 -0.25 -0.55 8.60 8.43 1arqA1 GLU 27 HA 0.00 -0.05 0.54 -0.75 4.29 4.03 1arqA1 GLU 27 HB2 0.01 0.26 0.12 -0.04 2.09 2.44 1arqA1 GLU 27 HB3 0.00 -0.04 0.06 -0.04 1.99 1.97 1arqA1 GLU 27 HG2 0.00 -0.08 -0.00 -0.04 2.34 2.22 1arqA1 GLU 27 HG3 0.01 0.05 -0.01 -0.04 2.34 2.34 1arqA1 GLU 28 H 0.01 0.59 0.12 -0.55 8.60 8.78 1arqA1 GLU 28 HA 0.01 -0.03 0.33 -0.75 4.29 3.83 1arqA1 GLU 28 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 1arqA1 GLU 28 HB3 0.01 0.10 0.19 -0.04 1.99 2.26 1arqA1 GLU 28 HG2 0.01 0.02 -0.15 -0.04 2.34 2.18 1arqA1 GLU 28 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 1arqA1 ASN 29 H 0.01 0.56 -0.09 -0.55 8.53 8.46 1arqA1 ASN 29 HA 0.01 0.08 0.59 -0.75 4.76 4.68 1arqA1 ASN 29 HB2 0.01 -0.05 -0.01 -0.04 2.88 2.79 1arqA1 ASN 29 HB3 0.01 -0.03 0.09 -0.04 2.79 2.82 1arqA1 ASN 29 HD21 0.01 -0.06 -0.04 -0.04 7.03 6.90 1arqA1 ASN 29 HD22 0.01 0.04 -0.11 -0.04 7.74 7.64 1arqA1 GLY 30 H 0.00 0.23 -0.43 -0.55 8.43 7.69 1arqA1 GLY 30 HA2 -0.00 0.01 0.28 -0.51 4.01 3.79 1arqA1 GLY 30 HA3 -0.00 0.02 0.35 -0.51 4.01 3.86 1arqA1 ARG 31 H 0.00 0.54 0.09 -0.55 8.46 8.54 1arqA1 ARG 31 HA -0.01 0.19 0.74 -0.75 4.34 4.50 1arqA1 ARG 31 HB2 -0.01 -0.10 0.04 -0.04 1.90 1.79 1arqA1 ARG 31 HB3 -0.00 0.11 -0.28 -0.04 1.80 1.58 1arqA1 ARG 31 HG2 0.01 0.09 -0.21 -0.04 1.67 1.51 1arqA1 ARG 31 HG3 0.01 -0.02 -0.02 -0.04 1.67 1.60 1arqA1 ARG 31 HD2 0.02 -0.06 -0.22 -0.04 3.22 2.91 1arqA1 ARG 31 HD3 0.01 0.02 -0.09 -0.04 3.22 3.12 1arqA1 SER 32 H -0.01 0.19 -0.01 -0.55 8.46 8.08 1arqA1 SER 32 HA -0.01 0.06 0.28 -0.75 4.49 4.07 1arqA1 SER 32 HB2 -0.03 -0.09 0.20 -0.04 3.95 3.99 1arqA1 SER 32 HB3 -0.03 0.13 0.12 -0.04 3.93 4.11 1arqA1 VAL 33 H -0.02 0.16 0.09 -0.55 8.24 7.92 1arqA1 VAL 33 HA 0.00 0.14 0.56 -0.75 4.13 4.08 1arqA1 VAL 33 HB -0.03 -0.03 0.16 -0.04 2.12 2.18 1arqA1 VAL 33 HG13 -0.05 0.02 -0.07 -0.04 0.97 0.84 1arqA1 VAL 33 HG23 -0.00 0.02 -0.10 -0.04 0.95 0.83 1arqA1 ASN 34 H -0.03 0.04 -0.02 -0.55 8.53 7.96 1arqA1 ASN 34 HA -0.05 0.09 0.25 -0.75 4.76 4.29 1arqA1 ASN 34 HB2 -0.05 0.02 0.12 -0.04 2.88 2.93 1arqA1 ASN 34 HB3 -0.05 -0.03 0.16 -0.04 2.79 2.83 1arqA1 ASN 34 HD21 -0.06 0.06 0.00 -0.04 7.03 6.99 1arqA1 ASN 34 HD22 -0.04 -0.02 0.04 -0.04 7.74 7.67 1arqA1 SER 35 H -0.04 0.10 -0.16 -0.55 8.46 7.81 1arqA1 SER 35 HA -0.07 0.02 0.25 -0.75 4.49 3.94 1arqA1 SER 35 HB2 -0.12 -0.06 0.05 -0.04 3.95 3.77 1arqA1 SER 35 HB3 -0.04 0.40 0.14 -0.04 3.93 4.39 1arqA1 GLU 36 H 0.00 0.48 -0.28 -0.55 8.60 8.25 1arqA1 GLU 36 HA 0.04 0.02 0.39 -0.75 4.29 3.99 1arqA1 GLU 36 HB2 0.02 0.08 0.10 -0.04 2.09 2.25 1arqA1 GLU 36 HB3 0.03 -0.03 0.15 -0.04 1.99 2.10 1arqA1 GLU 36 HG2 0.04 -0.03 -0.02 -0.04 2.34 2.29 1arqA1 GLU 36 HG3 0.05 -0.02 -0.02 -0.04 2.34 2.31 1arqA1 ILE 37 H 0.03 0.67 -0.20 -0.55 8.25 8.20 1arqA1 ILE 37 HA 0.10 -0.02 0.36 -0.75 4.18 3.86 1arqA1 ILE 37 HB 0.01 0.18 0.15 -0.04 1.89 2.19 1arqA1 ILE 37 HG12 0.13 -0.05 -0.04 -0.04 1.49 1.48 1arqA1 ILE 37 HG13 0.02 0.15 0.04 -0.04 1.21 1.37 1arqA1 ILE 37 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.86 1arqA1 ILE 37 HD13 -0.21 -0.03 -0.06 -0.04 0.88 0.54 1arqA1 TYR 38 H 0.12 0.50 0.03 -0.55 8.29 8.38 1arqA1 TYR 38 HA -0.07 -0.01 0.24 -0.75 4.56 3.97 1arqA1 TYR 38 HB2 -0.05 0.02 0.10 -0.04 3.06 3.09 1arqA1 TYR 38 HB3 -0.04 0.04 0.18 -0.04 2.98 3.12 1arqA1 TYR 38 HD2 -0.06 0.01 -0.08 -0.04 7.15 6.97 1arqA1 TYR 38 HE2 -0.06 0.01 -0.03 -0.04 6.85 6.73 1arqA1 GLN 39 H 0.17 0.69 -0.08 -0.55 8.47 8.70 1arqA1 GLN 39 HA 0.09 0.00 0.15 -0.75 4.36 3.85 1arqA1 GLN 39 HB2 0.06 -0.03 0.06 -0.04 2.15 2.21 1arqA1 GLN 39 HB3 0.12 -0.04 0.06 -0.04 2.02 2.12 1arqA1 GLN 39 HG2 0.05 -0.05 -0.02 -0.04 2.40 2.33 1arqA1 GLN 39 HG3 0.06 0.29 0.07 -0.04 2.39 2.78 1arqA1 GLN 39 HE21 0.03 -0.04 -0.09 -0.04 6.97 6.83 1arqA1 GLN 39 HE22 0.04 -0.03 -0.12 -0.04 7.69 7.54 1arqA1 ARG 40 H 0.06 0.47 -0.15 -0.55 8.46 8.29 1arqA1 ARG 40 HA 0.04 0.00 0.29 -0.75 4.34 3.92 1arqA1 ARG 40 HB2 0.07 0.06 0.15 -0.04 1.90 2.14 1arqA1 ARG 40 HB3 0.05 -0.06 0.10 -0.04 1.80 1.85 1arqA1 ARG 40 HG2 0.05 0.16 0.08 -0.04 1.67 1.91 1arqA1 ARG 40 HG3 0.05 -0.07 0.01 -0.04 1.67 1.61 1arqA1 ARG 40 HD2 0.03 -0.03 -0.00 -0.04 3.22 3.18 1arqA1 ARG 40 HD3 0.04 0.00 -0.12 -0.04 3.22 3.10 1arqA1 VAL 41 H 0.02 0.66 -0.07 -0.55 8.24 8.31 1arqA1 VAL 41 HA 0.09 -0.01 0.27 -0.75 4.13 3.73 1arqA1 VAL 41 HB -0.12 0.18 0.18 -0.04 2.12 2.32 1arqA1 VAL 41 HG13 -0.08 -0.02 -0.02 -0.04 0.97 0.80 1arqA1 VAL 41 HG23 0.07 -0.01 0.02 -0.04 0.95 0.99 1arqA1 MET 42 H -0.15 0.59 -0.04 -0.55 8.47 8.32 1arqA1 MET 42 HA -0.13 0.00 -0.09 -0.75 4.52 3.56 1arqA1 MET 42 HB2 -0.17 0.06 0.10 -0.04 2.15 2.09 1arqA1 MET 42 HB3 -0.17 -0.06 0.13 -0.04 2.03 1.89 1arqA1 MET 42 HG2 -0.87 -0.06 -0.07 -0.04 2.63 1.60 1arqA1 MET 42 HG3 -0.84 0.20 0.03 -0.04 2.56 1.92 1arqA1 MET 42 HE3 -0.33 -0.01 -0.03 -0.04 2.10 1.69 1arqA1 GLU 43 H 0.05 0.33 -0.75 -0.55 8.60 7.68 1arqA1 GLU 43 HA 0.05 -0.01 0.15 -0.75 4.29 3.73 1arqA1 GLU 43 HB2 0.03 -0.03 0.05 -0.04 2.09 2.11 1arqA1 GLU 43 HB3 0.04 0.28 0.23 -0.04 1.99 2.50 1arqA1 GLU 43 HG2 0.03 -0.06 -0.05 -0.04 2.34 2.22 1arqA1 GLU 43 HG3 0.03 -0.06 -0.00 -0.04 2.34 2.26 1arqA1 SER 44 H 0.10 0.41 0.12 -0.55 8.46 8.54 1arqA1 SER 44 HA 0.03 0.06 0.59 -0.75 4.49 4.41 1arqA1 SER 44 HB2 -0.02 0.03 -0.18 -0.04 3.95 3.74 1arqA1 SER 44 HB3 0.03 -0.07 0.10 -0.04 3.93 3.94 1arqA1 PHE 45 H 0.31 0.22 -0.73 -0.55 8.34 7.58 1arqA1 PHE 45 HA -0.03 0.01 -0.09 -0.75 4.62 3.76 1arqA1 PHE 45 HB2 -0.06 0.12 -0.03 -0.04 3.15 3.15 1arqA1 PHE 45 HB3 -0.04 -0.05 -0.08 -0.04 3.06 2.84 1arqA1 PHE 45 HD2 -0.05 0.17 -0.11 -0.04 7.28 7.25 1arqA1 PHE 45 HE2 -0.04 -0.02 -0.06 -0.04 7.38 7.22 1arqA1 PHE 45 HZ -0.04 -0.03 -0.06 -0.04 7.32 7.15 1arqA1 LYS 46 H 0.10 0.38 -0.22 -0.55 8.42 8.12 1arqA1 LYS 46 HA 0.04 -0.00 0.45 -0.75 4.32 4.05 1arqA1 LYS 46 HB2 0.02 0.09 0.11 -0.04 1.87 2.05 1arqA1 LYS 46 HB3 0.02 -0.08 0.09 -0.04 1.79 1.78 1arqA1 LYS 46 HG2 0.04 0.17 0.13 -0.04 1.46 1.76 1arqA1 LYS 46 HG3 0.02 -0.06 0.07 -0.04 1.46 1.46 1arqA1 LYS 46 HD2 0.02 -0.05 0.06 -0.04 1.69 1.68 1arqA1 LYS 46 HD3 0.04 -0.01 0.05 -0.04 1.68 1.72 1arqA1 LYS 46 HE2 0.03 0.05 -0.01 -0.04 2.99 3.02 1arqA1 LYS 46 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 1arqA1 LYS 47 H -0.01 0.44 -0.53 -0.55 8.42 7.76 1arqA1 LYS 47 HA -0.03 0.06 0.43 -0.75 4.32 4.02 1arqA1 LYS 47 HB2 -0.04 -0.00 0.23 -0.04 1.87 2.01 1arqA1 LYS 47 HB3 -0.03 0.01 0.12 -0.04 1.79 1.85 1arqA1 LYS 47 HG2 -0.01 0.01 0.04 -0.04 1.46 1.45 1arqA1 LYS 47 HG3 -0.01 -0.04 -0.12 -0.04 1.46 1.25 1arqA1 LYS 47 HD2 -0.00 0.05 0.02 -0.04 1.69 1.71 1arqA1 LYS 47 HD3 -0.01 -0.02 0.08 -0.04 1.68 1.68 1arqA1 LYS 47 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.92 1arqA1 LYS 47 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.91 1arqA1 GLU 48 H -0.05 0.44 -0.23 -0.55 8.60 8.22 1arqA1 GLU 48 HA -0.22 0.06 0.22 -0.75 4.29 3.59 1arqA1 GLU 48 HB2 -0.04 0.05 0.16 -0.04 2.09 2.22 1arqA1 GLU 48 HB3 -0.06 -0.08 0.07 -0.04 1.99 1.87 1arqA1 GLU 48 HG2 -0.04 0.29 0.11 -0.04 2.34 2.66 1arqA1 GLU 48 HG3 0.00 -0.05 0.06 -0.04 2.34 2.31 1arqA1 GLY 49 H -0.07 0.07 -0.87 -0.55 8.43 7.01 1arqA1 GLY 49 HA2 -0.06 -0.03 0.17 -0.51 4.01 3.57 1arqA1 GLY 49 HA3 -0.05 0.03 0.24 -0.51 4.01 3.72 1arqA1 ARG 50 H -0.09 0.15 0.29 -0.55 8.46 8.26 1arqA1 ARG 50 HA -0.08 -0.04 0.29 -0.75 4.34 3.76 1arqA1 ARG 50 HB2 -0.05 0.31 -0.07 -0.04 1.90 2.05 1arqA1 ARG 50 HB3 -0.05 -0.08 0.14 -0.04 1.80 1.77 1arqA1 ARG 50 HG2 -0.05 -0.11 -0.11 -0.04 1.67 1.37 1arqA1 ARG 50 HG3 -0.04 0.05 -0.12 -0.04 1.67 1.52 1arqA1 ARG 50 HD2 -0.04 0.01 0.04 -0.04 3.22 3.19 1arqA1 ARG 50 HD3 -0.03 -0.03 0.00 -0.04 3.22 3.13 1arqA1 ILE 51 H -0.20 0.28 -0.54 -0.55 8.25 7.24 1arqA1 ILE 51 HA -0.23 0.34 -0.06 -0.75 4.18 3.48 1arqA1 ILE 51 HB -0.41 -0.07 -0.32 -0.04 1.89 1.05 1arqA1 ILE 51 HG12 -0.60 -0.05 -0.08 -0.04 1.49 0.72 1arqA1 ILE 51 HG13 -0.23 0.01 -0.26 -0.04 1.21 0.68 1arqA1 ILE 51 HG23 -1.21 0.02 -0.15 -0.04 0.93 -0.45 1arqA1 ILE 51 HD13 -0.03 -0.01 0.05 -0.04 0.88 0.85 1arqA1 GLY 52 H -0.09 0.67 -0.10 -0.55 8.43 8.36 1arqA1 GLY 52 HA2 -0.04 -0.06 0.40 -0.51 4.01 3.80 1arqA1 GLY 52 HA3 -0.04 0.06 0.77 -0.51 4.01 4.30 1arqA1 ALA 53 H -0.06 0.35 -0.51 -0.55 8.40 7.64 1arqA1 ALA 53 HA -0.03 0.04 -0.02 -0.75 4.34 3.58 1arqA1 ALA 53 HB3 -0.04 0.01 0.04 -0.04 1.41 1.39