============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 1 0.900 3.136 13.267 80.377 -99.200 -91.000 PHE 7 1.000 14.391 34.799 83.049 -99.200 -91.000 TYR 13 0.840 3.453 30.653 80.999 -99.200 -91.000 PHE 14 1.000 6.537 33.626 90.800 -99.200 -91.000 TYR 20 0.840 -5.556 31.087 92.614 -99.200 -91.000 PHE 24 1.000 -7.795 32.797 96.955 -99.200 -91.000 HIS 33 0.900 6.458 29.708 102.006 -99.200 -91.000 HIS 36 0.900 12.804 33.521 100.551 -99.200 -91.000 HIS 39 0.900 17.119 35.632 94.900 -99.200 -91.000 HIS 43 0.900 19.233 36.977 91.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ufiA1 HIS 3 HA 0.00 -0.05 0.16 -0.75 4.63 3.99 1ufiA1 HIS 3 HB2 -0.00 -0.04 0.04 -0.04 3.26 3.22 1ufiA1 HIS 3 HB3 -0.00 -0.01 -0.10 -0.04 3.20 3.04 1ufiA1 HIS 3 HD2 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1ufiA1 HIS 3 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 1ufiA1 MET 4 H 0.08 0.09 0.07 -0.55 8.47 8.16 1ufiA1 MET 4 HA 0.03 0.04 0.57 -0.75 4.52 4.40 1ufiA1 MET 4 HB2 0.03 0.01 0.08 -0.04 2.15 2.22 1ufiA1 MET 4 HB3 0.00 0.02 0.12 -0.04 2.03 2.13 1ufiA1 MET 4 HG2 0.04 -0.04 0.03 -0.04 2.63 2.61 1ufiA1 MET 4 HG3 0.01 -0.02 0.04 -0.04 2.56 2.54 1ufiA1 MET 4 HE3 -0.05 -0.00 0.03 -0.04 2.10 2.04 1ufiA1 PRO 5 HA 0.02 0.06 0.39 -0.51 4.44 4.40 1ufiA1 PRO 5 HB2 0.06 -0.04 -0.10 -0.04 2.28 2.16 1ufiA1 PRO 5 HB3 0.04 0.02 0.02 -0.04 2.02 2.05 1ufiA1 PRO 5 HG2 0.01 -0.00 0.05 -0.04 2.03 2.05 1ufiA1 PRO 5 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 1ufiA1 PRO 5 HD2 -0.00 0.06 0.17 -0.04 3.68 3.87 1ufiA1 PRO 5 HD3 0.00 0.11 0.23 -0.04 3.65 3.96 1ufiA1 VAL 6 H 0.03 0.11 0.11 -0.55 8.24 7.94 1ufiA1 VAL 6 HA 0.06 0.24 0.90 -0.75 4.13 4.58 1ufiA1 VAL 6 HB 0.03 -0.06 0.14 -0.04 2.12 2.18 1ufiA1 VAL 6 HG13 0.04 0.02 -0.05 -0.04 0.97 0.94 1ufiA1 VAL 6 HG23 0.02 0.01 -0.00 -0.04 0.95 0.94 1ufiA1 PRO 7 HA 0.08 0.05 0.44 -0.51 4.44 4.50 1ufiA1 PRO 7 HB2 0.03 0.02 -0.05 -0.04 2.28 2.25 1ufiA1 PRO 7 HB3 0.29 0.01 -0.01 -0.04 2.02 2.26 1ufiA1 PRO 7 HG2 0.12 0.02 -0.02 -0.04 2.03 2.11 1ufiA1 PRO 7 HG3 0.27 0.05 -0.01 -0.04 2.03 2.30 1ufiA1 PRO 7 HD2 0.09 0.08 0.17 -0.04 3.68 3.98 1ufiA1 PRO 7 HD3 0.11 0.44 0.08 -0.04 3.65 4.24 1ufiA1 SER 8 H 0.02 0.05 0.16 -0.55 8.46 8.14 1ufiA1 SER 8 HA 0.05 0.26 0.71 -0.75 4.49 4.75 1ufiA1 SER 8 HB2 0.04 -0.01 0.20 -0.04 3.95 4.14 1ufiA1 SER 8 HB3 0.02 0.13 0.16 -0.04 3.93 4.19 1ufiA1 PHE 9 H 0.17 0.21 0.16 -0.55 8.34 8.33 1ufiA1 PHE 9 HA -0.04 0.16 0.36 -0.75 4.62 4.35 1ufiA1 PHE 9 HB2 -0.04 0.11 0.14 -0.04 3.15 3.32 1ufiA1 PHE 9 HB3 -0.04 -0.04 0.16 -0.04 3.06 3.10 1ufiA1 PHE 9 HD2 -0.05 -0.01 0.02 -0.04 7.28 7.19 1ufiA1 PHE 9 HE2 -0.08 0.02 -0.10 -0.04 7.38 7.18 1ufiA1 PHE 9 HZ -0.11 -0.00 0.01 -0.04 7.32 7.18 1ufiA1 GLY 10 H -0.04 0.08 -0.10 -0.55 8.43 7.82 1ufiA1 GLY 10 HA2 -0.37 0.13 0.32 -0.51 4.01 3.57 1ufiA1 GLY 10 HA3 -0.17 0.08 0.26 -0.51 4.01 3.68 1ufiA1 GLU 11 H -0.14 0.02 -0.25 -0.55 8.60 7.68 1ufiA1 GLU 11 HA -0.41 0.07 0.39 -0.75 4.29 3.57 1ufiA1 GLU 11 HB2 -0.15 0.07 0.13 -0.04 2.09 2.09 1ufiA1 GLU 11 HB3 -0.48 0.07 0.00 -0.04 1.99 1.53 1ufiA1 GLU 11 HG2 -0.11 0.07 0.04 -0.04 2.34 2.31 1ufiA1 GLU 11 HG3 -0.11 -0.06 0.05 -0.04 2.34 2.18 1ufiA1 ALA 12 H -0.14 0.68 -0.24 -0.55 8.40 8.16 1ufiA1 ALA 12 HA 0.01 0.00 0.30 -0.75 4.34 3.90 1ufiA1 ALA 12 HB3 0.08 0.05 0.03 -0.04 1.41 1.52 1ufiA1 MET 13 H -0.22 0.44 -0.24 -0.55 8.47 7.91 1ufiA1 MET 13 HA 0.03 0.03 0.56 -0.75 4.52 4.38 1ufiA1 MET 13 HB2 -0.30 0.05 0.09 -0.04 2.15 1.94 1ufiA1 MET 13 HB3 -0.15 -0.04 0.03 -0.04 2.03 1.83 1ufiA1 MET 13 HG2 -0.60 0.34 0.08 -0.04 2.63 2.41 1ufiA1 MET 13 HG3 -0.67 -0.04 -0.02 -0.04 2.56 1.79 1ufiA1 MET 13 HE3 -0.11 0.00 0.01 -0.04 2.10 1.96 1ufiA1 ALA 14 H -0.21 0.51 -0.10 -0.55 8.40 8.05 1ufiA1 ALA 14 HA -0.03 0.02 0.57 -0.75 4.34 4.14 1ufiA1 ALA 14 HB3 -0.16 0.02 0.13 -0.04 1.41 1.35 1ufiA1 TYR 15 H -0.24 0.68 -0.03 -0.55 8.29 8.15 1ufiA1 TYR 15 HA 0.01 -0.00 0.43 -0.75 4.56 4.25 1ufiA1 TYR 15 HB2 0.07 0.16 0.15 -0.04 3.06 3.40 1ufiA1 TYR 15 HB3 0.04 -0.04 0.01 -0.04 2.98 2.95 1ufiA1 TYR 15 HD2 0.02 -0.02 -0.06 -0.04 7.15 7.05 1ufiA1 TYR 15 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 1ufiA1 PHE 16 H 0.26 0.72 -0.06 -0.55 8.34 8.70 1ufiA1 PHE 16 HA 0.08 -0.02 0.54 -0.75 4.62 4.47 1ufiA1 PHE 16 HB2 0.06 0.08 0.14 -0.04 3.15 3.39 1ufiA1 PHE 16 HB3 0.02 0.10 0.16 -0.04 3.06 3.29 1ufiA1 PHE 16 HD2 0.05 0.03 -0.07 -0.04 7.28 7.25 1ufiA1 PHE 16 HE2 0.06 -0.00 -0.03 -0.04 7.38 7.37 1ufiA1 PHE 16 HZ 0.08 0.09 0.09 -0.04 7.32 7.54 1ufiA1 ALA 17 H 0.12 0.54 -0.27 -0.55 8.40 8.24 1ufiA1 ALA 17 HA 0.01 -0.01 0.45 -0.75 4.34 4.03 1ufiA1 ALA 17 HB3 0.04 0.06 0.15 -0.04 1.41 1.62 1ufiA1 MET 18 H 0.04 0.40 -0.24 -0.55 8.47 8.12 1ufiA1 MET 18 HA 0.02 0.02 0.43 -0.75 4.52 4.24 1ufiA1 MET 18 HB2 0.06 0.14 0.18 -0.04 2.15 2.49 1ufiA1 MET 18 HB3 0.02 -0.04 0.03 -0.04 2.03 2.00 1ufiA1 MET 18 HG2 0.07 0.16 0.06 -0.04 2.63 2.88 1ufiA1 MET 18 HG3 0.08 -0.04 0.01 -0.04 2.56 2.56 1ufiA1 MET 18 HE3 0.02 0.01 -0.07 -0.04 2.10 2.03 1ufiA1 VAL 19 H -0.07 0.57 0.01 -0.55 8.24 8.20 1ufiA1 VAL 19 HA -0.01 0.01 0.56 -0.75 4.13 3.93 1ufiA1 VAL 19 HB -0.42 0.14 0.18 -0.04 2.12 1.97 1ufiA1 VAL 19 HG13 -0.08 -0.02 -0.08 -0.04 0.97 0.75 1ufiA1 VAL 19 HG23 -0.01 0.05 0.03 -0.04 0.95 0.98 1ufiA1 LYS 20 H -0.32 0.65 -0.17 -0.55 8.42 8.04 1ufiA1 LYS 20 HA -0.10 -0.03 0.48 -0.75 4.32 3.91 1ufiA1 LYS 20 HB2 -0.34 -0.00 0.09 -0.04 1.87 1.58 1ufiA1 LYS 20 HB3 -0.12 0.14 0.17 -0.04 1.79 1.94 1ufiA1 LYS 20 HG2 -0.00 0.03 -0.09 -0.04 1.46 1.35 1ufiA1 LYS 20 HG3 -0.00 -0.07 0.04 -0.04 1.46 1.39 1ufiA1 LYS 20 HD2 0.08 -0.03 -0.02 -0.04 1.69 1.67 1ufiA1 LYS 20 HD3 0.13 -0.02 -0.03 -0.04 1.68 1.73 1ufiA1 LYS 20 HE2 0.10 0.03 -0.02 -0.04 2.99 3.06 1ufiA1 LYS 20 HE3 0.05 0.02 -0.01 -0.04 2.99 3.00 1ufiA1 ARG 21 H -0.03 0.44 -0.18 -0.55 8.46 8.15 1ufiA1 ARG 21 HA -0.01 0.01 0.30 -0.75 4.34 3.88 1ufiA1 ARG 21 HB2 0.00 -0.02 0.09 -0.04 1.90 1.93 1ufiA1 ARG 21 HB3 0.02 0.07 0.23 -0.04 1.80 2.08 1ufiA1 ARG 21 HG2 0.04 0.02 -0.23 -0.04 1.67 1.45 1ufiA1 ARG 21 HG3 -0.00 -0.02 -0.04 -0.04 1.67 1.56 1ufiA1 ARG 21 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 1ufiA1 ARG 21 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1ufiA1 TYR 22 H 0.13 0.47 -0.24 -0.55 8.29 8.11 1ufiA1 TYR 22 HA 0.01 0.04 0.47 -0.75 4.56 4.33 1ufiA1 TYR 22 HB2 0.02 -0.01 0.12 -0.04 3.06 3.15 1ufiA1 TYR 22 HB3 0.02 0.10 0.21 -0.04 2.98 3.28 1ufiA1 TYR 22 HD2 0.07 0.01 -0.03 -0.04 7.15 7.16 1ufiA1 TYR 22 HE2 0.10 -0.03 -0.03 -0.04 6.85 6.85 1ufiA1 LEU 23 H 0.14 0.55 -0.03 -0.55 8.37 8.48 1ufiA1 LEU 23 HA 0.09 0.00 0.34 -0.75 4.35 4.03 1ufiA1 LEU 23 HB2 0.08 0.24 0.20 -0.04 1.64 2.11 1ufiA1 LEU 23 HB3 0.05 -0.00 0.00 -0.04 1.64 1.65 1ufiA1 LEU 23 HG 0.07 -0.07 -0.02 -0.04 1.64 1.57 1ufiA1 LEU 23 HD13 0.09 -0.01 0.02 -0.04 0.93 0.99 1ufiA1 LEU 23 HD23 0.08 -0.00 -0.02 -0.04 0.89 0.90 1ufiA1 THR 24 H 0.01 0.66 -0.08 -0.55 8.28 8.33 1ufiA1 THR 24 HA 0.02 0.06 0.51 -0.75 4.39 4.22 1ufiA1 THR 24 HB -0.01 -0.06 0.15 -0.04 4.32 4.36 1ufiA1 THR 24 HG23 0.01 -0.01 0.05 -0.04 1.22 1.23 1ufiA1 SER 25 H -0.12 0.38 -0.75 -0.55 8.46 7.42 1ufiA1 SER 25 HA -0.17 0.02 0.64 -0.75 4.49 4.23 1ufiA1 SER 25 HB2 -0.29 -0.14 0.13 -0.04 3.95 3.61 1ufiA1 SER 25 HB3 -0.21 0.21 0.17 -0.04 3.93 4.07 1ufiA1 PHE 26 H -0.02 0.34 -0.22 -0.55 8.34 7.88 1ufiA1 PHE 26 HA -0.08 0.09 0.75 -0.75 4.62 4.63 1ufiA1 PHE 26 HB2 -0.11 0.13 0.06 -0.04 3.15 3.20 1ufiA1 PHE 26 HB3 -0.07 0.01 0.09 -0.04 3.06 3.04 1ufiA1 PHE 26 HD2 -0.22 0.07 0.08 -0.04 7.28 7.16 1ufiA1 PHE 26 HE2 -0.80 -0.04 -0.03 -0.04 7.38 6.47 1ufiA1 PHE 26 HZ -0.11 -0.05 -0.02 -0.04 7.32 7.10 1ufiA1 PRO 27 HA 0.03 0.05 0.57 -0.51 4.44 4.58 1ufiA1 PRO 27 HB2 0.04 -0.04 0.07 -0.04 2.28 2.31 1ufiA1 PRO 27 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1ufiA1 PRO 27 HG2 0.04 0.00 0.09 -0.04 2.03 2.13 1ufiA1 PRO 27 HG3 0.02 0.07 0.06 -0.04 2.03 2.14 1ufiA1 PRO 27 HD2 0.17 0.06 0.22 -0.04 3.68 4.08 1ufiA1 PRO 27 HD3 0.08 0.18 0.21 -0.04 3.65 4.09 1ufiA1 ILE 28 H 0.02 0.17 0.16 -0.55 8.25 8.05 1ufiA1 ILE 28 HA 0.03 0.09 0.80 -0.75 4.18 4.34 1ufiA1 ILE 28 HB 0.04 0.27 -0.04 -0.04 1.89 2.12 1ufiA1 ILE 28 HG12 0.02 -0.12 -0.06 -0.04 1.49 1.30 1ufiA1 ILE 28 HG13 0.04 0.05 -0.06 -0.04 1.21 1.20 1ufiA1 ILE 28 HG23 0.02 -0.02 0.03 -0.04 0.93 0.92 1ufiA1 ILE 28 HD13 0.04 0.00 -0.20 -0.04 0.88 0.68 1ufiA1 ASP 29 H 0.00 0.10 0.15 -0.55 8.40 8.11 1ufiA1 ASP 29 HA -0.00 0.20 0.65 -0.75 4.63 4.72 1ufiA1 ASP 29 HB2 -0.01 0.04 0.20 -0.04 2.71 2.89 1ufiA1 ASP 29 HB3 -0.00 0.12 0.13 -0.04 2.70 2.91 1ufiA1 ASP 30 H -0.01 0.20 0.18 -0.55 8.40 8.21 1ufiA1 ASP 30 HA -0.01 0.16 0.56 -0.75 4.63 4.58 1ufiA1 ASP 30 HB2 -0.02 -0.01 0.07 -0.04 2.71 2.71 1ufiA1 ASP 30 HB3 -0.01 0.04 0.01 -0.04 2.70 2.70 1ufiA1 ARG 31 H -0.06 0.09 -0.10 -0.55 8.46 7.84 1ufiA1 ARG 31 HA -0.19 0.14 0.59 -0.75 4.34 4.13 1ufiA1 ARG 31 HB2 -0.08 0.01 0.11 -0.04 1.90 1.89 1ufiA1 ARG 31 HB3 -0.13 0.00 0.01 -0.04 1.80 1.65 1ufiA1 ARG 31 HG2 -0.24 0.03 -0.08 -0.04 1.67 1.34 1ufiA1 ARG 31 HG3 -0.29 0.00 0.07 -0.04 1.67 1.40 1ufiA1 ARG 31 HD2 -0.02 0.02 0.01 -0.04 3.22 3.19 1ufiA1 ARG 31 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 1ufiA1 VAL 32 H -0.08 0.08 -0.23 -0.55 8.24 7.46 1ufiA1 VAL 32 HA 0.00 0.09 0.49 -0.75 4.13 3.95 1ufiA1 VAL 32 HB 0.01 0.10 0.07 -0.04 2.12 2.26 1ufiA1 VAL 32 HG13 0.07 0.03 -0.08 -0.04 0.97 0.95 1ufiA1 VAL 32 HG23 0.03 -0.01 0.05 -0.04 0.95 0.98 1ufiA1 GLN 33 H -0.01 0.37 -0.19 -0.55 8.47 8.09 1ufiA1 GLN 33 HA 0.05 0.07 0.39 -0.75 4.36 4.12 1ufiA1 GLN 33 HB2 0.01 0.11 0.12 -0.04 2.15 2.34 1ufiA1 GLN 33 HB3 0.01 0.07 0.03 -0.04 2.02 2.09 1ufiA1 GLN 33 HG2 0.02 0.00 -0.02 -0.04 2.40 2.37 1ufiA1 GLN 33 HG3 0.04 -0.05 0.02 -0.04 2.39 2.36 1ufiA1 GLN 33 HE21 0.02 0.07 0.01 -0.04 6.97 7.03 1ufiA1 GLN 33 HE22 0.04 -0.04 0.02 -0.04 7.69 7.67 1ufiA1 SER 34 H -0.03 0.42 -0.34 -0.55 8.46 7.96 1ufiA1 SER 34 HA 0.10 0.02 0.46 -0.75 4.49 4.31 1ufiA1 SER 34 HB2 0.01 0.08 0.16 -0.04 3.95 4.17 1ufiA1 SER 34 HB3 -0.07 0.11 0.16 -0.04 3.93 4.08 1ufiA1 HIS 35 H -0.03 0.53 -0.14 -0.55 8.41 8.22 1ufiA1 HIS 35 HA 0.13 -0.01 0.45 -0.75 4.63 4.46 1ufiA1 HIS 35 HB2 0.08 0.14 0.20 -0.04 3.26 3.64 1ufiA1 HIS 35 HB3 0.09 -0.04 0.02 -0.04 3.20 3.23 1ufiA1 HIS 35 HD2 0.04 -0.03 -0.04 -0.04 6.97 6.89 1ufiA1 HIS 35 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.66 1ufiA1 ILE 36 H 0.19 0.57 -0.16 -0.55 8.25 8.30 1ufiA1 ILE 36 HA 0.32 0.01 0.51 -0.75 4.18 4.27 1ufiA1 ILE 36 HB 0.13 0.16 0.20 -0.04 1.89 2.34 1ufiA1 ILE 36 HG12 0.09 -0.04 0.01 -0.04 1.49 1.52 1ufiA1 ILE 36 HG13 0.14 0.09 0.05 -0.04 1.21 1.44 1ufiA1 ILE 36 HG23 0.20 -0.02 -0.12 -0.04 0.93 0.96 1ufiA1 ILE 36 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.83 1ufiA1 LEU 37 H 0.14 0.57 -0.06 -0.55 8.37 8.47 1ufiA1 LEU 37 HA 0.10 0.00 0.35 -0.75 4.35 4.05 1ufiA1 LEU 37 HB2 0.02 0.09 0.20 -0.04 1.64 1.90 1ufiA1 LEU 37 HB3 -0.06 -0.04 0.04 -0.04 1.64 1.54 1ufiA1 LEU 37 HG 0.08 -0.03 0.03 -0.04 1.64 1.68 1ufiA1 LEU 37 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 1ufiA1 LEU 37 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 1ufiA1 HIS 38 H 0.20 0.69 -0.10 -0.55 8.41 8.66 1ufiA1 HIS 38 HA 0.07 0.01 0.51 -0.75 4.63 4.46 1ufiA1 HIS 38 HB2 0.11 0.11 0.15 -0.04 3.26 3.60 1ufiA1 HIS 38 HB3 0.07 -0.04 -0.00 -0.04 3.20 3.18 1ufiA1 HIS 38 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.91 1ufiA1 HIS 38 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 1ufiA1 LEU 39 H 0.20 0.57 -0.09 -0.55 8.37 8.50 1ufiA1 LEU 39 HA 0.06 0.00 0.53 -0.75 4.35 4.19 1ufiA1 LEU 39 HB2 0.16 0.05 0.15 -0.04 1.64 1.96 1ufiA1 LEU 39 HB3 0.23 0.08 0.15 -0.04 1.64 2.06 1ufiA1 LEU 39 HG -0.05 -0.04 -0.02 -0.04 1.64 1.49 1ufiA1 LEU 39 HD13 0.05 -0.01 0.06 -0.04 0.93 0.98 1ufiA1 LEU 39 HD23 0.26 0.00 0.00 -0.04 0.89 1.11 1ufiA1 GLU 40 H -0.02 0.59 -0.15 -0.55 8.60 8.47 1ufiA1 GLU 40 HA -0.70 0.00 0.33 -0.75 4.29 3.16 1ufiA1 GLU 40 HB2 0.06 0.09 0.09 -0.04 2.09 2.29 1ufiA1 GLU 40 HB3 0.03 0.11 0.09 -0.04 1.99 2.17 1ufiA1 GLU 40 HG2 -0.04 -0.03 -0.09 -0.04 2.34 2.13 1ufiA1 GLU 40 HG3 -0.19 -0.04 0.05 -0.04 2.34 2.12 1ufiA1 HIS 41 H 0.09 0.40 -0.30 -0.55 8.41 8.06 1ufiA1 HIS 41 HA 0.06 0.01 0.34 -0.75 4.63 4.29 1ufiA1 HIS 41 HB2 -0.01 0.07 0.16 -0.04 3.26 3.44 1ufiA1 HIS 41 HB3 0.01 0.16 0.24 -0.04 3.20 3.58 1ufiA1 HIS 41 HD2 0.09 0.00 0.03 -0.04 6.97 7.05 1ufiA1 HIS 41 HE1 -0.18 0.00 -0.04 -0.04 7.75 7.49 1ufiA1 ASP 42 H 0.11 0.53 -0.10 -0.55 8.40 8.39 1ufiA1 ASP 42 HA 0.08 -0.03 0.25 -0.75 4.63 4.17 1ufiA1 ASP 42 HB2 0.03 0.14 0.17 -0.04 2.71 3.00 1ufiA1 ASP 42 HB3 0.04 -0.05 0.00 -0.04 2.70 2.65 1ufiA1 LEU 43 H -0.08 0.65 -0.14 -0.55 8.37 8.24 1ufiA1 LEU 43 HA -0.02 -0.01 0.39 -0.75 4.35 3.96 1ufiA1 LEU 43 HB2 -0.18 0.18 0.17 -0.04 1.64 1.76 1ufiA1 LEU 43 HB3 0.02 -0.06 -0.01 -0.04 1.64 1.54 1ufiA1 LEU 43 HG -0.11 0.03 0.05 -0.04 1.64 1.57 1ufiA1 LEU 43 HD13 -0.50 -0.02 -0.08 -0.04 0.93 0.28 1ufiA1 LEU 43 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.86 1ufiA1 VAL 44 H -0.09 0.48 -0.19 -0.55 8.24 7.89 1ufiA1 VAL 44 HA 0.09 0.01 0.44 -0.75 4.13 3.91 1ufiA1 VAL 44 HB -0.27 0.13 0.19 -0.04 2.12 2.13 1ufiA1 VAL 44 HG13 -0.52 -0.03 -0.15 -0.04 0.97 0.23 1ufiA1 VAL 44 HG23 -0.01 0.02 0.03 -0.04 0.95 0.95 1ufiA1 HIS 45 H -0.17 0.63 0.06 -0.55 8.41 8.39 1ufiA1 HIS 45 HA -0.15 0.07 0.53 -0.75 4.63 4.33 1ufiA1 HIS 45 HB2 -0.43 0.10 0.09 -0.04 3.26 2.99 1ufiA1 HIS 45 HB3 -0.13 -0.02 0.03 -0.04 3.20 3.02 1ufiA1 HIS 45 HD2 -0.07 -0.00 0.00 -0.04 6.97 6.85 1ufiA1 HIS 45 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 1ufiA1 VAL 46 H -0.04 0.66 0.10 -0.55 8.24 8.41 1ufiA1 VAL 46 HA -0.03 0.01 0.55 -0.75 4.13 3.91 1ufiA1 VAL 46 HB -0.05 0.17 0.08 -0.04 2.12 2.28 1ufiA1 VAL 46 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.71 1ufiA1 VAL 46 HG23 0.00 -0.03 0.05 -0.04 0.95 0.94 1ufiA1 THR 47 H -0.20 0.31 -0.38 -0.55 8.28 7.46 1ufiA1 THR 47 HA -0.25 0.07 0.53 -0.75 4.39 3.98 1ufiA1 THR 47 HB -0.70 0.13 0.20 -0.04 4.32 3.91 1ufiA1 THR 47 HG23 -1.24 -0.04 -0.03 -0.04 1.22 -0.13 1ufiA1 ARG 48 H -0.23 0.53 -0.00 -0.55 8.46 8.20 1ufiA1 ARG 48 HA -0.14 -0.02 0.35 -0.75 4.34 3.78 1ufiA1 ARG 48 HB2 -0.19 0.05 0.17 -0.04 1.90 1.89 1ufiA1 ARG 48 HB3 -0.06 0.06 0.18 -0.04 1.80 1.93 1ufiA1 ARG 48 HG2 -0.03 0.00 0.00 -0.04 1.67 1.61 1ufiA1 ARG 48 HG3 -0.05 -0.06 0.04 -0.04 1.67 1.56 1ufiA1 ARG 48 HD2 0.20 0.01 -0.00 -0.04 3.22 3.39 1ufiA1 ARG 48 HD3 0.06 -0.01 -0.06 -0.04 3.22 3.17 1ufiA1 LYS 49 H -0.06 0.40 -0.39 -0.55 8.42 7.80 1ufiA1 LYS 49 HA -0.02 0.04 0.49 -0.75 4.32 4.08 1ufiA1 LYS 49 HB2 -0.02 0.13 0.13 -0.04 1.87 2.06 1ufiA1 LYS 49 HB3 -0.02 -0.07 -0.00 -0.04 1.79 1.66 1ufiA1 LYS 49 HG2 0.00 -0.04 0.02 -0.04 1.46 1.40 1ufiA1 LYS 49 HG3 0.02 -0.00 -0.01 -0.04 1.46 1.42 1ufiA1 LYS 49 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1ufiA1 LYS 49 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 1ufiA1 LYS 49 HE2 0.04 -0.06 -0.10 -0.04 2.99 2.83 1ufiA1 LYS 49 HE3 0.02 0.19 -0.13 -0.04 2.99 3.02 1ufiA1 ASN 50 H -0.09 0.38 -0.41 -0.55 8.53 7.87 1ufiA1 ASN 50 HA -0.04 0.11 0.54 -0.75 4.76 4.62 1ufiA1 ASN 50 HB2 -0.09 0.14 0.20 -0.04 2.88 3.09 1ufiA1 ASN 50 HB3 -0.05 -0.10 0.08 -0.04 2.79 2.67 1ufiA1 ASN 50 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.89 1ufiA1 ASN 50 HD22 -0.03 -0.05 -0.00 -0.04 7.74 7.62