============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 17 0.900 4.427 11.562 38.016 -99.200 -91.000 HIS 29 0.900 -1.167 30.716 58.694 -99.200 -91.000 TYR 54 0.840 8.039 31.264 41.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rhpA1 ASP 7 HA -0.02 -0.06 0.13 -0.75 4.63 3.92 1rhpA1 ASP 7 HB2 -0.03 -0.02 0.10 -0.04 2.71 2.72 1rhpA1 ASP 7 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 1rhpA1 LEU 8 H -0.06 0.16 -0.08 -0.55 8.37 7.84 1rhpA1 LEU 8 HA -0.07 0.06 0.20 -0.75 4.35 3.79 1rhpA1 LEU 8 HB2 -0.03 0.37 0.33 -0.04 1.64 2.27 1rhpA1 LEU 8 HB3 -0.05 -0.30 0.26 -0.04 1.64 1.51 1rhpA1 LEU 8 HG -0.04 -0.08 0.03 -0.04 1.64 1.50 1rhpA1 LEU 8 HD13 -0.03 0.04 0.01 -0.04 0.93 0.91 1rhpA1 LEU 8 HD23 -0.02 -0.01 0.05 -0.04 0.89 0.88 1rhpA1 GLN 9 H -0.06 0.17 0.06 -0.55 8.47 8.10 1rhpA1 GLN 9 HA -0.06 -0.03 0.35 -0.75 4.36 3.86 1rhpA1 GLN 9 HB2 -0.12 0.01 -0.01 -0.04 2.15 2.00 1rhpA1 GLN 9 HB3 -0.12 0.06 0.29 -0.04 2.02 2.21 1rhpA1 GLN 9 HG2 -0.02 -0.00 0.05 -0.04 2.40 2.38 1rhpA1 GLN 9 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 1rhpA1 GLN 9 HE21 0.02 0.01 0.01 -0.04 6.97 6.96 1rhpA1 GLN 9 HE22 0.02 0.02 0.01 -0.04 7.69 7.70 1rhpA1 CYS 10 H -0.07 0.08 -0.25 -0.55 8.50 7.71 1rhpA1 CYS 10 HA -0.12 0.27 0.61 -0.75 4.58 4.59 1rhpA1 CYS 10 HB2 -0.03 -0.03 -0.16 -0.04 2.97 2.71 1rhpA1 CYS 10 HB3 -0.00 0.09 -0.02 -0.04 2.97 2.99 1rhpA1 LEU 11 H -0.02 -0.08 -0.41 -0.55 8.37 7.32 1rhpA1 LEU 11 HA 0.02 -0.01 0.25 -0.75 4.35 3.85 1rhpA1 LEU 11 HB2 0.08 0.02 -0.23 -0.04 1.64 1.45 1rhpA1 LEU 11 HB3 0.06 0.31 0.24 -0.04 1.64 2.21 1rhpA1 LEU 11 HG 0.03 -0.03 -0.13 -0.04 1.64 1.47 1rhpA1 LEU 11 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.87 1rhpA1 LEU 11 HD23 0.04 0.00 -0.05 -0.04 0.89 0.83 1rhpA1 CYS 12 H 0.03 0.50 -0.03 -0.55 8.50 8.45 1rhpA1 CYS 12 HA 0.01 0.03 0.50 -0.75 4.58 4.37 1rhpA1 CYS 12 HB2 0.02 0.06 0.12 -0.04 2.97 3.13 1rhpA1 CYS 12 HB3 0.02 0.08 0.00 -0.04 2.97 3.03 1rhpA1 VAL 13 H 0.01 0.09 0.21 -0.55 8.24 7.99 1rhpA1 VAL 13 HA 0.00 0.21 0.81 -0.75 4.13 4.40 1rhpA1 VAL 13 HB -0.00 -0.05 -0.10 -0.04 2.12 1.93 1rhpA1 VAL 13 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 1rhpA1 VAL 13 HG23 -0.00 0.00 -0.02 -0.04 0.95 0.88 1rhpA1 LYS 14 H 0.00 0.04 0.20 -0.55 8.42 8.10 1rhpA1 LYS 14 HA 0.00 0.11 0.82 -0.75 4.32 4.50 1rhpA1 LYS 14 HB2 0.01 -0.04 0.22 -0.04 1.87 2.01 1rhpA1 LYS 14 HB3 0.01 0.08 0.15 -0.04 1.79 1.98 1rhpA1 LYS 14 HG2 0.00 0.05 0.02 -0.04 1.46 1.50 1rhpA1 LYS 14 HG3 0.00 -0.06 0.03 -0.04 1.46 1.39 1rhpA1 LYS 14 HD2 0.00 -0.01 0.05 -0.04 1.69 1.70 1rhpA1 LYS 14 HD3 0.00 0.02 0.06 -0.04 1.68 1.72 1rhpA1 LYS 14 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 1rhpA1 LYS 14 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1rhpA1 THR 15 H 0.01 0.06 0.04 -0.55 8.28 7.84 1rhpA1 THR 15 HA 0.01 0.32 0.91 -0.75 4.39 4.88 1rhpA1 THR 15 HB 0.02 -0.16 -0.09 -0.04 4.32 4.04 1rhpA1 THR 15 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 1rhpA1 THR 16 H 0.01 0.28 0.09 -0.55 8.28 8.11 1rhpA1 THR 16 HA 0.01 0.06 0.44 -0.75 4.39 4.14 1rhpA1 THR 16 HB 0.01 0.19 -0.50 -0.04 4.32 3.98 1rhpA1 THR 16 HG23 0.01 0.03 -0.50 -0.04 1.22 0.72 1rhpA1 SER 17 H 0.00 0.04 0.23 -0.55 8.46 8.18 1rhpA1 SER 17 HA 0.00 0.16 0.78 -0.75 4.49 4.68 1rhpA1 SER 17 HB2 -0.01 0.04 0.13 -0.04 3.95 4.07 1rhpA1 SER 17 HB3 -0.01 0.04 0.05 -0.04 3.93 3.97 1rhpA1 GLN 18 H 0.00 -0.01 0.08 -0.55 8.47 7.99 1rhpA1 GLN 18 HA -0.00 0.16 0.35 -0.75 4.36 4.11 1rhpA1 GLN 18 HB2 0.01 0.02 0.17 -0.04 2.15 2.31 1rhpA1 GLN 18 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 1rhpA1 GLN 18 HG2 0.00 -0.03 -0.06 -0.04 2.40 2.27 1rhpA1 GLN 18 HG3 0.00 -0.01 0.09 -0.04 2.39 2.43 1rhpA1 GLN 18 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 1rhpA1 GLN 18 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.62 1rhpA1 VAL 19 H -0.00 0.64 -0.17 -0.55 8.24 8.16 1rhpA1 VAL 19 HA 0.01 0.15 0.91 -0.75 4.13 4.44 1rhpA1 VAL 19 HB 0.01 -0.04 -0.38 -0.04 2.12 1.67 1rhpA1 VAL 19 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 1rhpA1 VAL 19 HG23 0.01 0.02 -0.33 -0.04 0.95 0.61 1rhpA1 ARG 20 H -0.02 0.17 0.04 -0.55 8.46 8.10 1rhpA1 ARG 20 HA -0.09 0.12 0.47 -0.75 4.34 4.08 1rhpA1 ARG 20 HB2 -0.06 0.03 0.09 -0.04 1.90 1.91 1rhpA1 ARG 20 HB3 -0.30 -0.03 0.10 -0.04 1.80 1.53 1rhpA1 ARG 20 HG2 -0.39 0.02 -0.03 -0.04 1.67 1.23 1rhpA1 ARG 20 HG3 -0.36 -0.04 -0.04 -0.04 1.67 1.18 1rhpA1 ARG 20 HD2 -0.05 -0.00 -0.02 -0.04 3.22 3.10 1rhpA1 ARG 20 HD3 -0.05 0.02 -0.02 -0.04 3.22 3.13 1rhpA1 PRO 21 HA -0.02 0.04 0.29 -0.51 4.44 4.24 1rhpA1 PRO 21 HB2 -0.04 0.03 0.06 -0.04 2.28 2.29 1rhpA1 PRO 21 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 1rhpA1 PRO 21 HG2 -0.03 0.02 0.09 -0.04 2.03 2.07 1rhpA1 PRO 21 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 1rhpA1 PRO 21 HD2 -0.07 0.05 0.21 -0.04 3.68 3.83 1rhpA1 PRO 21 HD3 -0.05 0.28 0.42 -0.04 3.65 4.27 1rhpA1 ARG 22 H -0.15 0.07 -0.30 -0.55 8.46 7.53 1rhpA1 ARG 22 HA -0.00 0.20 0.35 -0.75 4.34 4.12 1rhpA1 ARG 22 HB2 -0.00 0.07 0.10 -0.04 1.90 2.03 1rhpA1 ARG 22 HB3 -0.07 -0.06 0.07 -0.04 1.80 1.69 1rhpA1 ARG 22 HG2 -0.08 -0.03 -0.02 -0.04 1.67 1.50 1rhpA1 ARG 22 HG3 -0.07 0.00 -0.16 -0.04 1.67 1.40 1rhpA1 ARG 22 HD2 0.12 -0.00 0.05 -0.04 3.22 3.34 1rhpA1 ARG 22 HD3 0.04 0.05 0.06 -0.04 3.22 3.33 1rhpA1 HIS 23 H 0.00 0.36 -0.55 -0.55 8.41 7.68 1rhpA1 HIS 23 HA 0.00 0.25 1.02 -0.75 4.63 5.15 1rhpA1 HIS 23 HB2 0.00 0.08 -0.02 -0.04 3.26 3.29 1rhpA1 HIS 23 HB3 0.00 -0.15 0.18 -0.04 3.20 3.19 1rhpA1 HIS 23 HD2 0.00 -0.03 -0.02 -0.04 6.97 6.88 1rhpA1 HIS 23 HE1 0.00 0.01 -0.07 -0.04 7.75 7.66 1rhpA1 ILE 24 H 0.05 0.40 0.01 -0.55 8.25 8.17 1rhpA1 ILE 24 HA 0.05 0.05 0.92 -0.75 4.18 4.44 1rhpA1 ILE 24 HB 0.03 -0.07 -0.07 -0.04 1.89 1.74 1rhpA1 ILE 24 HG12 0.02 -0.00 -0.32 -0.04 1.49 1.15 1rhpA1 ILE 24 HG13 0.02 0.10 0.01 -0.04 1.21 1.30 1rhpA1 ILE 24 HG23 0.02 0.07 0.10 -0.04 0.93 1.07 1rhpA1 ILE 24 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.74 1rhpA1 THR 25 H 0.03 0.37 0.32 -0.55 8.28 8.44 1rhpA1 THR 25 HA 0.02 0.20 0.75 -0.75 4.39 4.60 1rhpA1 THR 25 HB 0.01 -0.00 -0.08 -0.04 4.32 4.21 1rhpA1 THR 25 HG23 0.02 -0.00 -0.07 -0.04 1.22 1.12 1rhpA1 SER 26 H 0.02 0.41 0.18 -0.55 8.46 8.52 1rhpA1 SER 26 HA 0.01 0.16 0.74 -0.75 4.49 4.64 1rhpA1 SER 26 HB2 0.01 0.11 -0.21 -0.04 3.95 3.81 1rhpA1 SER 26 HB3 0.01 -0.09 -0.05 -0.04 3.93 3.75 1rhpA1 LEU 27 H 0.00 0.29 0.18 -0.55 8.37 8.30 1rhpA1 LEU 27 HA 0.01 0.28 0.97 -0.75 4.35 4.85 1rhpA1 LEU 27 HB2 0.01 -0.01 -0.03 -0.04 1.64 1.57 1rhpA1 LEU 27 HB3 -0.00 -0.02 -0.19 -0.04 1.64 1.39 1rhpA1 LEU 27 HG 0.02 -0.00 -0.13 -0.04 1.64 1.49 1rhpA1 LEU 27 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 1rhpA1 LEU 27 HD23 0.02 0.03 -0.22 -0.04 0.89 0.68 1rhpA1 GLU 28 H 0.00 0.58 0.23 -0.55 8.60 8.87 1rhpA1 GLU 28 HA -0.01 0.19 0.84 -0.75 4.29 4.56 1rhpA1 GLU 28 HB2 0.00 -0.10 0.16 -0.04 2.09 2.11 1rhpA1 GLU 28 HB3 -0.01 0.02 -0.04 -0.04 1.99 1.92 1rhpA1 GLU 28 HG2 -0.00 0.06 -0.08 -0.04 2.34 2.28 1rhpA1 GLU 28 HG3 0.00 0.01 -0.19 -0.04 2.34 2.12 1rhpA1 VAL 29 H -0.02 0.22 0.00 -0.55 8.24 7.89 1rhpA1 VAL 29 HA -0.03 0.23 0.82 -0.75 4.13 4.40 1rhpA1 VAL 29 HB -0.04 -0.01 0.19 -0.04 2.12 2.22 1rhpA1 VAL 29 HG13 -0.08 0.00 -0.06 -0.04 0.97 0.79 1rhpA1 VAL 29 HG23 -0.06 -0.01 -0.08 -0.04 0.95 0.76 1rhpA1 ILE 30 H -0.00 0.23 0.07 -0.55 8.25 7.99 1rhpA1 ILE 30 HA -0.02 0.06 0.66 -0.75 4.18 4.13 1rhpA1 ILE 30 HB -0.01 -0.04 0.04 -0.04 1.89 1.84 1rhpA1 ILE 30 HG12 0.01 0.25 -0.27 -0.04 1.49 1.44 1rhpA1 ILE 30 HG13 -0.03 -0.05 0.06 -0.04 1.21 1.15 1rhpA1 ILE 30 HG23 0.01 -0.05 0.07 -0.04 0.93 0.93 1rhpA1 ILE 30 HD13 -0.00 -0.01 -0.00 -0.04 0.88 0.82 1rhpA1 LYS 31 H -0.02 0.07 0.21 -0.55 8.42 8.13 1rhpA1 LYS 31 HA -0.01 -0.04 0.52 -0.75 4.32 4.04 1rhpA1 LYS 31 HB2 -0.01 -0.03 0.16 -0.04 1.87 1.94 1rhpA1 LYS 31 HB3 -0.01 -0.03 0.10 -0.04 1.79 1.81 1rhpA1 LYS 31 HG2 -0.01 -0.05 0.00 -0.04 1.46 1.37 1rhpA1 LYS 31 HG3 0.00 0.35 -0.01 -0.04 1.46 1.76 1rhpA1 LYS 31 HD2 -0.01 -0.05 0.07 -0.04 1.69 1.66 1rhpA1 LYS 31 HD3 -0.01 -0.04 0.06 -0.04 1.68 1.65 1rhpA1 LYS 31 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.96 1rhpA1 LYS 31 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 1rhpA1 ALA 32 H 0.01 -0.03 0.10 -0.55 8.40 7.94 1rhpA1 ALA 32 HA 0.04 0.32 0.30 -0.75 4.34 4.25 1rhpA1 ALA 32 HB3 0.02 -0.08 -0.25 -0.04 1.41 1.06 1rhpA1 GLY 33 H 0.05 0.94 0.14 -0.55 8.43 9.02 1rhpA1 GLY 33 HA2 0.02 0.00 0.28 -0.51 4.01 3.81 1rhpA1 GLY 33 HA3 0.04 -0.01 0.29 -0.51 4.01 3.81 1rhpA1 PRO 34 HA 0.02 0.04 0.30 -0.51 4.44 4.29 1rhpA1 PRO 34 HB2 0.03 0.02 -0.01 -0.04 2.28 2.28 1rhpA1 PRO 34 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1rhpA1 PRO 34 HG2 0.05 -0.00 0.03 -0.04 2.03 2.06 1rhpA1 PRO 34 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 1rhpA1 PRO 34 HD2 0.03 0.15 0.16 -0.04 3.68 3.99 1rhpA1 PRO 34 HD3 0.02 0.11 0.14 -0.04 3.65 3.88 1rhpA1 HIS 35 H 0.13 0.07 -0.36 -0.55 8.41 7.70 1rhpA1 HIS 35 HA 0.00 0.04 0.58 -0.75 4.63 4.50 1rhpA1 HIS 35 HB2 -0.00 -0.07 0.07 -0.04 3.26 3.22 1rhpA1 HIS 35 HB3 -0.00 -0.03 0.10 -0.04 3.20 3.23 1rhpA1 HIS 35 HD2 -0.00 0.03 -0.04 -0.04 6.97 6.91 1rhpA1 HIS 35 HE1 0.00 -0.12 0.02 -0.04 7.75 7.61 1rhpA1 CYS 36 H -0.07 0.14 0.00 -0.55 8.50 8.02 1rhpA1 CYS 36 HA -0.05 -0.04 0.39 -0.75 4.58 4.12 1rhpA1 CYS 36 HB2 -0.19 0.03 -0.29 -0.04 2.97 2.48 1rhpA1 CYS 36 HB3 0.09 0.25 0.05 -0.04 2.97 3.32 1rhpA1 PRO 37 HA 0.01 0.10 0.17 -0.51 4.44 4.21 1rhpA1 PRO 37 HB2 0.00 -0.01 0.04 -0.04 2.28 2.28 1rhpA1 PRO 37 HB3 0.00 -0.01 0.11 -0.04 2.02 2.09 1rhpA1 PRO 37 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 1rhpA1 PRO 37 HG3 -0.00 0.06 0.04 -0.04 2.03 2.09 1rhpA1 PRO 37 HD2 -0.01 0.10 0.14 -0.04 3.68 3.87 1rhpA1 PRO 37 HD3 -0.02 0.07 0.23 -0.04 3.65 3.88 1rhpA1 THR 38 H 0.02 0.36 -0.45 -0.55 8.28 7.66 1rhpA1 THR 38 HA 0.02 0.00 0.87 -0.75 4.39 4.53 1rhpA1 THR 38 HB 0.01 -0.07 -0.28 -0.04 4.32 3.94 1rhpA1 THR 38 HG23 0.01 0.06 -0.07 -0.04 1.22 1.18 1rhpA1 ALA 39 H 0.02 0.00 0.17 -0.55 8.40 8.04 1rhpA1 ALA 39 HA 0.02 0.24 0.36 -0.75 4.34 4.21 1rhpA1 ALA 39 HB3 0.00 -0.03 0.08 -0.04 1.41 1.43 1rhpA1 GLN 40 H 0.02 0.33 0.27 -0.55 8.47 8.54 1rhpA1 GLN 40 HA 0.03 0.18 0.65 -0.75 4.36 4.46 1rhpA1 GLN 40 HB2 0.03 -0.05 0.13 -0.04 2.15 2.22 1rhpA1 GLN 40 HB3 0.03 -0.08 0.06 -0.04 2.02 1.98 1rhpA1 GLN 40 HG2 0.03 -0.15 0.09 -0.04 2.40 2.33 1rhpA1 GLN 40 HG3 0.03 0.22 -0.15 -0.04 2.39 2.45 1rhpA1 GLN 40 HE21 0.08 -0.03 0.06 -0.04 6.97 7.03 1rhpA1 GLN 40 HE22 0.03 -0.09 -0.03 -0.04 7.69 7.56 1rhpA1 LEU 41 H 0.03 0.30 -0.03 -0.55 8.37 8.12 1rhpA1 LEU 41 HA 0.01 0.28 0.86 -0.75 4.35 4.74 1rhpA1 LEU 41 HB2 0.05 -0.01 0.04 -0.04 1.64 1.68 1rhpA1 LEU 41 HB3 0.04 -0.01 0.02 -0.04 1.64 1.64 1rhpA1 LEU 41 HG 0.13 -0.02 -0.15 -0.04 1.64 1.55 1rhpA1 LEU 41 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.84 1rhpA1 LEU 41 HD23 0.04 0.03 -0.42 -0.04 0.89 0.50 1rhpA1 ILE 42 H 0.01 0.52 0.12 -0.55 8.25 8.35 1rhpA1 ILE 42 HA 0.02 0.09 0.60 -0.75 4.18 4.14 1rhpA1 ILE 42 HB 0.01 -0.04 0.12 -0.04 1.89 1.94 1rhpA1 ILE 42 HG12 0.02 0.01 -0.08 -0.04 1.49 1.40 1rhpA1 ILE 42 HG13 0.02 -0.09 -0.10 -0.04 1.21 1.00 1rhpA1 ILE 42 HG23 0.01 0.01 -0.16 -0.04 0.93 0.75 1rhpA1 ILE 42 HD13 0.02 0.02 -0.04 -0.04 0.88 0.83 1rhpA1 ALA 43 H 0.02 0.81 0.45 -0.55 8.40 9.13 1rhpA1 ALA 43 HA 0.02 0.21 0.92 -0.75 4.34 4.73 1rhpA1 ALA 43 HB3 0.02 -0.03 0.02 -0.04 1.41 1.38 1rhpA1 THR 44 H 0.02 0.75 0.34 -0.55 8.28 8.84 1rhpA1 THR 44 HA 0.01 0.16 0.82 -0.75 4.39 4.63 1rhpA1 THR 44 HB 0.01 -0.07 0.08 -0.04 4.32 4.31 1rhpA1 THR 44 HG23 0.01 0.03 -0.06 -0.04 1.22 1.16 1rhpA1 LEU 45 H 0.02 0.62 0.12 -0.55 8.37 8.57 1rhpA1 LEU 45 HA 0.04 0.08 1.07 -0.75 4.35 4.78 1rhpA1 LEU 45 HB2 0.02 -0.08 -0.07 -0.04 1.64 1.46 1rhpA1 LEU 45 HB3 0.05 0.09 0.11 -0.04 1.64 1.84 1rhpA1 LEU 45 HG 0.03 0.06 -0.19 -0.04 1.64 1.50 1rhpA1 LEU 45 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 1rhpA1 LEU 45 HD23 0.05 -0.02 -0.21 -0.04 0.89 0.67 1rhpA1 LYS 46 H 0.03 0.64 0.28 -0.55 8.42 8.81 1rhpA1 LYS 46 HA 0.00 0.06 0.21 -0.75 4.32 3.84 1rhpA1 LYS 46 HB2 -0.04 -0.01 0.17 -0.04 1.87 1.95 1rhpA1 LYS 46 HB3 -0.03 -0.00 0.07 -0.04 1.79 1.80 1rhpA1 LYS 46 HG2 0.01 0.00 -0.00 -0.04 1.46 1.43 1rhpA1 LYS 46 HG3 0.03 0.02 -0.09 -0.04 1.46 1.38 1rhpA1 LYS 46 HD2 -0.01 -0.03 0.07 -0.04 1.69 1.67 1rhpA1 LYS 46 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1rhpA1 LYS 46 HE2 0.08 -0.04 -0.15 -0.04 2.99 2.83 1rhpA1 LYS 46 HE3 0.08 0.08 0.08 -0.04 2.99 3.20 1rhpA1 ASN 47 H -0.01 0.07 -0.27 -0.55 8.53 7.77 1rhpA1 ASN 47 HA -0.02 0.18 0.49 -0.75 4.76 4.66 1rhpA1 ASN 47 HB2 -0.03 -0.02 0.08 -0.04 2.88 2.86 1rhpA1 ASN 47 HB3 -0.01 -0.07 0.09 -0.04 2.79 2.75 1rhpA1 ASN 47 HD21 -0.02 -0.01 0.03 -0.04 7.03 7.00 1rhpA1 ASN 47 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 1rhpA1 GLY 48 H -0.00 0.52 -0.47 -0.55 8.43 7.93 1rhpA1 GLY 48 HA2 0.00 -0.00 0.35 -0.51 4.01 3.85 1rhpA1 GLY 48 HA3 -0.00 0.11 0.65 -0.51 4.01 4.25 1rhpA1 ARG 49 H 0.00 0.17 -0.48 -0.55 8.46 7.60 1rhpA1 ARG 49 HA 0.01 0.01 0.37 -0.75 4.34 3.98 1rhpA1 ARG 49 HB2 0.01 -0.02 0.01 -0.04 1.90 1.85 1rhpA1 ARG 49 HB3 0.01 -0.02 -0.21 -0.04 1.80 1.53 1rhpA1 ARG 49 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.58 1rhpA1 ARG 49 HG3 0.01 0.05 -0.03 -0.04 1.67 1.66 1rhpA1 ARG 49 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 1rhpA1 ARG 49 HD3 0.00 0.01 0.03 -0.04 3.22 3.23 1rhpA1 LYS 50 H 0.01 0.18 0.23 -0.55 8.42 8.28 1rhpA1 LYS 50 HA 0.01 0.29 0.99 -0.75 4.32 4.86 1rhpA1 LYS 50 HB2 0.01 0.07 0.02 -0.04 1.87 1.93 1rhpA1 LYS 50 HB3 0.01 -0.06 0.07 -0.04 1.79 1.77 1rhpA1 LYS 50 HG2 0.01 -0.04 -0.15 -0.04 1.46 1.24 1rhpA1 LYS 50 HG3 0.01 0.03 -0.14 -0.04 1.46 1.32 1rhpA1 LYS 50 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.54 1rhpA1 LYS 50 HD3 0.01 -0.03 -0.13 -0.04 1.68 1.49 1rhpA1 LYS 50 HE2 0.01 0.02 -0.03 -0.04 2.99 2.96 1rhpA1 LYS 50 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.88 1rhpA1 ILE 51 H 0.02 0.63 0.36 -0.55 8.25 8.70 1rhpA1 ILE 51 HA 0.01 0.16 0.85 -0.75 4.18 4.45 1rhpA1 ILE 51 HB 0.02 0.00 -0.23 -0.04 1.89 1.64 1rhpA1 ILE 51 HG12 0.02 0.02 -0.16 -0.04 1.49 1.33 1rhpA1 ILE 51 HG13 0.02 -0.05 -0.04 -0.04 1.21 1.10 1rhpA1 ILE 51 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 1rhpA1 ILE 51 HD13 0.02 -0.01 -0.22 -0.04 0.88 0.63 1rhpA1 CYS 52 H 0.02 0.21 0.11 -0.55 8.50 8.28 1rhpA1 CYS 52 HA 0.02 0.19 1.04 -0.75 4.58 5.07 1rhpA1 CYS 52 HB2 0.02 0.06 0.27 -0.04 2.97 3.28 1rhpA1 CYS 52 HB3 0.02 0.04 0.07 -0.04 2.97 3.06 1rhpA1 LEU 53 H 0.03 0.46 0.26 -0.55 8.37 8.57 1rhpA1 LEU 53 HA 0.02 0.05 0.46 -0.75 4.35 4.13 1rhpA1 LEU 53 HB2 0.05 -0.00 0.05 -0.04 1.64 1.70 1rhpA1 LEU 53 HB3 0.04 -0.03 0.18 -0.04 1.64 1.78 1rhpA1 LEU 53 HG 0.03 0.04 0.00 -0.04 1.64 1.67 1rhpA1 LEU 53 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 1rhpA1 LEU 53 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.68 1rhpA1 ASP 54 H 0.02 0.31 0.37 -0.55 8.40 8.56 1rhpA1 ASP 54 HA 0.03 0.10 0.85 -0.75 4.63 4.84 1rhpA1 ASP 54 HB2 0.01 0.15 0.15 -0.04 2.71 2.97 1rhpA1 ASP 54 HB3 0.00 0.04 -0.05 -0.04 2.70 2.65 1rhpA1 LEU 55 H 0.04 0.10 0.14 -0.55 8.37 8.10 1rhpA1 LEU 55 HA 0.14 0.10 0.02 -0.75 4.35 3.87 1rhpA1 LEU 55 HB2 0.05 0.02 0.17 -0.04 1.64 1.84 1rhpA1 LEU 55 HB3 0.08 -0.03 0.21 -0.04 1.64 1.86 1rhpA1 LEU 55 HG 0.05 0.10 -0.04 -0.04 1.64 1.71 1rhpA1 LEU 55 HD13 0.04 0.01 0.05 -0.04 0.93 0.99 1rhpA1 LEU 55 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 1rhpA1 GLN 56 H 0.22 0.14 0.12 -0.55 8.47 8.41 1rhpA1 GLN 56 HA 0.22 0.04 0.32 -0.75 4.36 4.18 1rhpA1 GLN 56 HB2 0.03 -0.04 -0.04 -0.04 2.15 2.06 1rhpA1 GLN 56 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 1rhpA1 GLN 56 HG2 0.10 0.03 0.11 -0.04 2.40 2.60 1rhpA1 GLN 56 HG3 0.17 -0.03 0.15 -0.04 2.39 2.64 1rhpA1 GLN 56 HE21 0.03 0.03 0.04 -0.04 6.97 7.03 1rhpA1 GLN 56 HE22 0.05 0.01 0.04 -0.04 7.69 7.76 1rhpA1 ALA 57 H -0.35 0.40 0.48 -0.55 8.40 8.38 1rhpA1 ALA 57 HA -0.19 0.18 0.46 -0.75 4.34 4.04 1rhpA1 ALA 57 HB3 -0.13 0.02 0.17 -0.04 1.41 1.43 1rhpA1 PRO 58 HA -0.15 0.06 0.67 -0.51 4.44 4.50 1rhpA1 PRO 58 HB2 -0.07 0.04 0.03 -0.04 2.28 2.24 1rhpA1 PRO 58 HB3 -0.06 0.05 0.15 -0.04 2.02 2.12 1rhpA1 PRO 58 HG2 -0.06 0.07 0.09 -0.04 2.03 2.08 1rhpA1 PRO 58 HG3 -0.08 0.07 0.09 -0.04 2.03 2.08 1rhpA1 PRO 58 HD2 -0.10 0.11 0.23 -0.04 3.68 3.88 1rhpA1 PRO 58 HD3 -0.12 0.21 0.19 -0.04 3.65 3.88 1rhpA1 LEU 59 H -0.17 0.08 -0.40 -0.55 8.37 7.32 1rhpA1 LEU 59 HA -0.03 0.10 0.44 -0.75 4.35 4.11 1rhpA1 LEU 59 HB2 -0.05 -0.01 0.16 -0.04 1.64 1.71 1rhpA1 LEU 59 HB3 -0.01 0.09 0.16 -0.04 1.64 1.84 1rhpA1 LEU 59 HG 0.02 -0.02 0.00 -0.04 1.64 1.60 1rhpA1 LEU 59 HD13 -0.01 0.01 0.11 -0.04 0.93 0.99 1rhpA1 LEU 59 HD23 0.00 0.00 0.18 -0.04 0.89 1.03 1rhpA1 TYR 60 H -0.12 0.21 -0.09 -0.55 8.29 7.75 1rhpA1 TYR 60 HA -0.00 0.06 0.29 -0.75 4.56 4.15 1rhpA1 TYR 60 HB2 0.00 0.02 -0.05 -0.04 3.06 2.99 1rhpA1 TYR 60 HB3 0.00 0.02 0.02 -0.04 2.98 2.98 1rhpA1 TYR 60 HD2 0.00 -0.00 -0.13 -0.04 7.15 6.97 1rhpA1 TYR 60 HE2 0.00 -0.09 -0.09 -0.04 6.85 6.63 1rhpA1 LYS 61 H 0.10 0.17 -0.19 -0.55 8.42 7.93 1rhpA1 LYS 61 HA 0.12 0.08 0.57 -0.75 4.32 4.33 1rhpA1 LYS 61 HB2 0.03 0.04 0.05 -0.04 1.87 1.95 1rhpA1 LYS 61 HB3 0.05 0.02 0.03 -0.04 1.79 1.85 1rhpA1 LYS 61 HG2 0.11 0.02 0.01 -0.04 1.46 1.56 1rhpA1 LYS 61 HG3 0.21 -0.04 0.01 -0.04 1.46 1.61 1rhpA1 LYS 61 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.67 1rhpA1 LYS 61 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 1rhpA1 LYS 61 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1rhpA1 LYS 61 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 1rhpA1 LYS 62 H 0.02 0.37 -0.33 -0.55 8.42 7.93 1rhpA1 LYS 62 HA 0.01 0.02 0.38 -0.75 4.32 3.98 1rhpA1 LYS 62 HB2 -0.01 0.08 0.18 -0.04 1.87 2.08 1rhpA1 LYS 62 HB3 0.01 0.12 0.31 -0.04 1.79 2.19 1rhpA1 LYS 62 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 1rhpA1 LYS 62 HG3 -0.00 -0.01 -0.17 -0.04 1.46 1.24 1rhpA1 LYS 62 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 1rhpA1 LYS 62 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1rhpA1 LYS 62 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1rhpA1 LYS 62 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1rhpA1 ILE 63 H 0.03 0.57 0.08 -0.55 8.25 8.39 1rhpA1 ILE 63 HA 0.01 0.04 0.35 -0.75 4.18 3.83 1rhpA1 ILE 63 HB 0.05 -0.01 0.08 -0.04 1.89 1.98 1rhpA1 ILE 63 HG12 0.01 -0.03 0.03 -0.04 1.49 1.47 1rhpA1 ILE 63 HG13 0.02 0.17 0.14 -0.04 1.21 1.50 1rhpA1 ILE 63 HG23 0.02 0.01 -0.13 -0.04 0.93 0.79 1rhpA1 ILE 63 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.78 1rhpA1 ILE 64 H 0.05 0.44 -0.19 -0.55 8.25 8.00 1rhpA1 ILE 64 HA 0.02 -0.01 0.28 -0.75 4.18 3.72 1rhpA1 ILE 64 HB 0.05 0.21 0.20 -0.04 1.89 2.31 1rhpA1 ILE 64 HG12 0.01 -0.04 0.00 -0.04 1.49 1.42 1rhpA1 ILE 64 HG13 0.04 -0.08 0.05 -0.04 1.21 1.18 1rhpA1 ILE 64 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.79 1rhpA1 ILE 64 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 1rhpA1 LYS 65 H 0.03 0.57 -0.22 -0.55 8.42 8.25 1rhpA1 LYS 65 HA 0.01 0.01 0.39 -0.75 4.32 3.98 1rhpA1 LYS 65 HB2 0.02 0.08 0.14 -0.04 1.87 2.07 1rhpA1 LYS 65 HB3 0.01 0.01 -0.01 -0.04 1.79 1.76 1rhpA1 LYS 65 HG2 0.01 -0.02 0.05 -0.04 1.46 1.45 1rhpA1 LYS 65 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 1rhpA1 LYS 65 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 1rhpA1 LYS 65 HD3 0.01 0.01 0.10 -0.04 1.68 1.76 1rhpA1 LYS 65 HE2 0.01 0.02 0.06 -0.04 2.99 3.03 1rhpA1 LYS 65 HE3 0.01 -0.07 0.02 -0.04 2.99 2.90 1rhpA1 LYS 66 H 0.01 0.45 -0.23 -0.55 8.42 8.10 1rhpA1 LYS 66 HA 0.01 0.03 0.57 -0.75 4.32 4.17 1rhpA1 LYS 66 HB2 0.01 0.09 0.04 -0.04 1.87 1.97 1rhpA1 LYS 66 HB3 0.00 -0.06 0.03 -0.04 1.79 1.72 1rhpA1 LYS 66 HG2 0.00 0.31 -0.01 -0.04 1.46 1.72 1rhpA1 LYS 66 HG3 -0.01 -0.15 -0.08 -0.04 1.46 1.18 1rhpA1 LYS 66 HD2 -0.00 -0.08 -0.04 -0.04 1.69 1.53 1rhpA1 LYS 66 HD3 0.00 0.05 -0.06 -0.04 1.68 1.63 1rhpA1 LYS 66 HE2 0.00 0.26 0.01 -0.04 2.99 3.22 1rhpA1 LYS 66 HE3 -0.00 -0.10 -0.03 -0.04 2.99 2.81 1rhpA1 LEU 67 H 0.01 0.36 -0.29 -0.55 8.37 7.90 1rhpA1 LEU 67 HA 0.01 0.08 0.51 -0.75 4.35 4.19 1rhpA1 LEU 67 HB2 0.01 0.12 0.11 -0.04 1.64 1.83 1rhpA1 LEU 67 HB3 0.01 -0.07 -0.02 -0.04 1.64 1.52 1rhpA1 LEU 67 HG 0.01 0.20 -0.12 -0.04 1.64 1.69 1rhpA1 LEU 67 HD13 0.01 -0.05 -0.18 -0.04 0.93 0.67 1rhpA1 LEU 67 HD23 0.01 -0.00 -0.21 -0.04 0.89 0.65 1rhpA1 LEU 68 H 0.01 0.41 0.04 -0.55 8.37 8.29 1rhpA1 LEU 68 HA 0.00 0.06 0.46 -0.75 4.35 4.12 1rhpA1 LEU 68 HB2 0.01 0.06 0.17 -0.04 1.64 1.84 1rhpA1 LEU 68 HB3 0.01 -0.04 0.26 -0.04 1.64 1.82 1rhpA1 LEU 68 HG 0.00 -0.03 0.03 -0.04 1.64 1.60 1rhpA1 LEU 68 HD13 0.00 0.03 -0.06 -0.04 0.93 0.85 1rhpA1 LEU 68 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1rhpA1 GLU 69 H 0.01 0.89 -0.34 -0.55 8.60 8.62 1rhpA1 GLU 69 HA 0.00 -0.02 0.47 -0.75 4.29 3.99 1rhpA1 GLU 69 HB2 0.01 0.12 -0.79 -0.04 2.09 1.39 1rhpA1 GLU 69 HB3 0.01 0.08 -0.11 -0.04 1.99 1.92 1rhpA1 GLU 69 HG2 0.00 -0.06 0.08 -0.04 2.34 2.33 1rhpA1 GLU 69 HG3 0.00 -0.00 0.07 -0.04 2.34 2.37 1rhpA1 SER 70 H 0.01 0.25 0.01 -0.55 8.46 8.17 1rhpA1 SER 70 HA 0.01 0.25 0.75 -0.75 4.49 4.74 1rhpA1 SER 70 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 1rhpA1 SER 70 HB3 0.01 0.01 0.04 -0.04 3.93 3.94