============================================================================= 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 2 0.900 0.302 36.882 80.271 -99.200 -91.000 PHE 8 1.000 -6.782 16.178 68.145 -99.200 -91.000 TYR 14 0.840 -1.272 19.608 77.668 -99.200 -91.000 PHE 15 1.000 -10.668 14.218 78.252 -99.200 -91.000 TYR 21 0.840 -7.375 13.588 90.284 -99.200 -91.000 PHE 25 1.000 -10.168 10.333 92.979 -99.200 -91.000 HIS 34 0.900 -21.069 14.921 83.800 -99.200 -91.000 HIS 37 0.900 -21.886 13.134 76.967 -99.200 -91.000 HIS 40 0.900 -16.923 10.704 71.854 -99.200 -91.000 HIS 44 0.900 -17.554 14.993 67.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ufiC1 SER 2 HA -0.03 -0.05 0.18 -0.75 4.49 3.83 1ufiC1 SER 2 HB2 0.02 -0.27 0.10 -0.04 3.95 3.76 1ufiC1 SER 2 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 1ufiC1 HIS 3 H 0.10 0.08 0.09 -0.55 8.41 8.14 1ufiC1 HIS 3 HA 0.00 0.20 0.75 -0.75 4.63 4.83 1ufiC1 HIS 3 HB2 -0.00 -0.04 0.07 -0.04 3.26 3.25 1ufiC1 HIS 3 HB3 -0.00 -0.00 0.09 -0.04 3.20 3.24 1ufiC1 HIS 3 HD2 -0.00 -0.02 -0.01 -0.04 6.97 6.89 1ufiC1 HIS 3 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.68 1ufiC1 MET 4 H 0.04 -0.03 -0.27 -0.55 8.47 7.67 1ufiC1 MET 4 HA 0.04 0.04 0.26 -0.75 4.52 4.10 1ufiC1 MET 4 HB2 0.02 -0.00 0.04 -0.04 2.15 2.17 1ufiC1 MET 4 HB3 0.02 0.11 -0.01 -0.04 2.03 2.11 1ufiC1 MET 4 HG2 0.03 -0.12 0.03 -0.04 2.63 2.53 1ufiC1 MET 4 HG3 0.01 0.00 0.02 -0.04 2.56 2.56 1ufiC1 MET 4 HE3 -0.01 0.01 -0.00 -0.04 2.10 2.06 1ufiC1 PRO 5 HA 0.04 0.06 0.47 -0.51 4.44 4.50 1ufiC1 PRO 5 HB2 0.05 -0.02 -0.13 -0.04 2.28 2.14 1ufiC1 PRO 5 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 1ufiC1 PRO 5 HG2 0.03 -0.03 0.05 -0.04 2.03 2.04 1ufiC1 PRO 5 HG3 0.03 0.03 0.08 -0.04 2.03 2.14 1ufiC1 PRO 5 HD2 0.02 0.01 0.20 -0.04 3.68 3.86 1ufiC1 PRO 5 HD3 0.03 0.21 0.21 -0.04 3.65 4.06 1ufiC1 VAL 6 H 0.04 0.10 0.11 -0.55 8.24 7.94 1ufiC1 VAL 6 HA 0.05 0.17 0.69 -0.75 4.13 4.28 1ufiC1 VAL 6 HB 0.03 -0.07 0.15 -0.04 2.12 2.19 1ufiC1 VAL 6 HG13 0.04 0.04 -0.07 -0.04 0.97 0.94 1ufiC1 VAL 6 HG23 0.02 0.01 0.00 -0.04 0.95 0.95 1ufiC1 PRO 7 HA 0.09 -0.01 0.46 -0.51 4.44 4.48 1ufiC1 PRO 7 HB2 0.07 0.05 -0.09 -0.04 2.28 2.26 1ufiC1 PRO 7 HB3 0.09 -0.11 -0.01 -0.04 2.02 1.96 1ufiC1 PRO 7 HG2 0.23 0.01 0.02 -0.04 2.03 2.25 1ufiC1 PRO 7 HG3 0.31 0.04 -0.01 -0.04 2.03 2.34 1ufiC1 PRO 7 HD2 0.08 0.06 0.18 -0.04 3.68 3.96 1ufiC1 PRO 7 HD3 0.09 0.45 0.24 -0.04 3.65 4.38 1ufiC1 SER 8 H 0.01 0.04 0.17 -0.55 8.46 8.14 1ufiC1 SER 8 HA 0.05 0.25 0.70 -0.75 4.49 4.73 1ufiC1 SER 8 HB2 0.04 0.02 0.19 -0.04 3.95 4.16 1ufiC1 SER 8 HB3 0.01 0.14 0.16 -0.04 3.93 4.20 1ufiC1 PHE 9 H 0.16 0.21 0.16 -0.55 8.34 8.31 1ufiC1 PHE 9 HA -0.03 0.17 0.40 -0.75 4.62 4.41 1ufiC1 PHE 9 HB2 -0.02 0.12 0.14 -0.04 3.15 3.34 1ufiC1 PHE 9 HB3 -0.03 -0.07 0.16 -0.04 3.06 3.08 1ufiC1 PHE 9 HD2 -0.04 0.01 -0.03 -0.04 7.28 7.18 1ufiC1 PHE 9 HE2 -0.06 0.03 -0.14 -0.04 7.38 7.17 1ufiC1 PHE 9 HZ -0.06 0.01 -0.05 -0.04 7.32 7.18 1ufiC1 GLY 10 H 0.02 0.09 -0.07 -0.55 8.43 7.92 1ufiC1 GLY 10 HA2 -0.37 0.12 0.39 -0.51 4.01 3.64 1ufiC1 GLY 10 HA3 -0.11 0.08 0.28 -0.51 4.01 3.75 1ufiC1 GLU 11 H -0.16 0.02 -0.24 -0.55 8.60 7.67 1ufiC1 GLU 11 HA -0.44 0.07 0.50 -0.75 4.29 3.67 1ufiC1 GLU 11 HB2 -0.17 -0.03 0.14 -0.04 2.09 1.98 1ufiC1 GLU 11 HB3 -0.58 0.07 0.01 -0.04 1.99 1.44 1ufiC1 GLU 11 HG2 -0.14 0.06 0.04 -0.04 2.34 2.26 1ufiC1 GLU 11 HG3 -0.13 -0.06 0.04 -0.04 2.34 2.15 1ufiC1 ALA 12 H -0.24 0.60 -0.27 -0.55 8.40 7.95 1ufiC1 ALA 12 HA -0.03 0.00 0.33 -0.75 4.34 3.88 1ufiC1 ALA 12 HB3 -0.06 0.05 0.06 -0.04 1.41 1.42 1ufiC1 MET 13 H -0.42 0.51 -0.19 -0.55 8.47 7.82 1ufiC1 MET 13 HA -0.10 0.03 0.47 -0.75 4.52 4.17 1ufiC1 MET 13 HB2 -0.42 0.06 0.14 -0.04 2.15 1.88 1ufiC1 MET 13 HB3 -0.19 -0.04 0.03 -0.04 2.03 1.80 1ufiC1 MET 13 HG2 -1.09 0.16 0.04 -0.04 2.63 1.70 1ufiC1 MET 13 HG3 -0.81 -0.03 -0.02 -0.04 2.56 1.66 1ufiC1 MET 13 HE3 0.01 -0.02 0.06 -0.04 2.10 2.10 1ufiC1 ALA 14 H -0.26 0.47 -0.16 -0.55 8.40 7.90 1ufiC1 ALA 14 HA -0.05 0.02 0.54 -0.75 4.34 4.09 1ufiC1 ALA 14 HB3 -0.18 0.02 0.13 -0.04 1.41 1.34 1ufiC1 TYR 15 H -0.22 0.59 -0.08 -0.55 8.29 8.03 1ufiC1 TYR 15 HA 0.00 0.01 0.45 -0.75 4.56 4.26 1ufiC1 TYR 15 HB2 0.04 0.12 0.16 -0.04 3.06 3.34 1ufiC1 TYR 15 HB3 0.02 -0.04 0.05 -0.04 2.98 2.96 1ufiC1 TYR 15 HD2 0.00 -0.02 -0.06 -0.04 7.15 7.04 1ufiC1 TYR 15 HE2 -0.00 -0.01 -0.05 -0.04 6.85 6.75 1ufiC1 PHE 16 H 0.22 0.73 -0.04 -0.55 8.34 8.70 1ufiC1 PHE 16 HA 0.06 -0.02 0.43 -0.75 4.62 4.34 1ufiC1 PHE 16 HB2 0.02 0.08 0.13 -0.04 3.15 3.34 1ufiC1 PHE 16 HB3 -0.01 0.10 0.13 -0.04 3.06 3.24 1ufiC1 PHE 16 HD2 0.04 0.03 -0.05 -0.04 7.28 7.25 1ufiC1 PHE 16 HE2 0.06 -0.00 -0.02 -0.04 7.38 7.37 1ufiC1 PHE 16 HZ 0.06 0.09 0.11 -0.04 7.32 7.54 1ufiC1 ALA 17 H 0.09 0.52 -0.23 -0.55 8.40 8.24 1ufiC1 ALA 17 HA -0.04 -0.02 0.50 -0.75 4.34 4.03 1ufiC1 ALA 17 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 1ufiC1 MET 18 H 0.03 0.44 -0.20 -0.55 8.47 8.20 1ufiC1 MET 18 HA 0.01 0.03 0.53 -0.75 4.52 4.34 1ufiC1 MET 18 HB2 0.03 0.11 0.14 -0.04 2.15 2.39 1ufiC1 MET 18 HB3 0.02 -0.06 0.06 -0.04 2.03 2.02 1ufiC1 MET 18 HG2 0.07 0.24 0.14 -0.04 2.63 3.04 1ufiC1 MET 18 HG3 0.07 -0.04 0.04 -0.04 2.56 2.58 1ufiC1 MET 18 HE3 0.02 -0.00 0.01 -0.04 2.10 2.08 1ufiC1 VAL 19 H -0.08 0.51 -0.04 -0.55 8.24 8.09 1ufiC1 VAL 19 HA -0.02 0.00 0.46 -0.75 4.13 3.82 1ufiC1 VAL 19 HB -0.40 0.19 0.22 -0.04 2.12 2.09 1ufiC1 VAL 19 HG13 -0.09 -0.02 -0.09 -0.04 0.97 0.73 1ufiC1 VAL 19 HG23 -0.00 0.03 0.03 -0.04 0.95 0.97 1ufiC1 LYS 20 H -0.35 0.68 -0.09 -0.55 8.42 8.10 1ufiC1 LYS 20 HA -0.15 -0.04 0.37 -0.75 4.32 3.74 1ufiC1 LYS 20 HB2 -0.16 0.14 0.16 -0.04 1.87 1.97 1ufiC1 LYS 20 HB3 -0.08 -0.04 -0.02 -0.04 1.79 1.62 1ufiC1 LYS 20 HG2 -0.40 -0.08 0.02 -0.04 1.46 0.95 1ufiC1 LYS 20 HG3 -0.86 0.13 -0.01 -0.04 1.46 0.68 1ufiC1 LYS 20 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.63 1ufiC1 LYS 20 HD3 0.28 -0.02 -0.05 -0.04 1.68 1.85 1ufiC1 LYS 20 HE2 0.02 0.04 -0.01 -0.04 2.99 2.99 1ufiC1 LYS 20 HE3 0.03 0.00 -0.02 -0.04 2.99 2.95 1ufiC1 ARG 21 H -0.04 0.46 -0.25 -0.55 8.46 8.08 1ufiC1 ARG 21 HA -0.02 -0.01 0.30 -0.75 4.34 3.85 1ufiC1 ARG 21 HB2 0.00 0.13 0.27 -0.04 1.90 2.26 1ufiC1 ARG 21 HB3 0.02 0.00 0.05 -0.04 1.80 1.83 1ufiC1 ARG 21 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.64 1ufiC1 ARG 21 HG3 -0.01 0.00 0.03 -0.04 1.67 1.66 1ufiC1 ARG 21 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 1ufiC1 ARG 21 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.15 1ufiC1 TYR 22 H 0.12 0.48 -0.29 -0.55 8.29 8.06 1ufiC1 TYR 22 HA -0.02 0.02 0.35 -0.75 4.56 4.16 1ufiC1 TYR 22 HB2 0.01 -0.01 0.10 -0.04 3.06 3.12 1ufiC1 TYR 22 HB3 0.01 0.11 0.22 -0.04 2.98 3.29 1ufiC1 TYR 22 HD2 0.06 0.01 -0.04 -0.04 7.15 7.15 1ufiC1 TYR 22 HE2 0.10 -0.03 -0.03 -0.04 6.85 6.85 1ufiC1 LEU 23 H 0.13 0.57 0.03 -0.55 8.37 8.55 1ufiC1 LEU 23 HA 0.15 -0.02 0.29 -0.75 4.35 4.02 1ufiC1 LEU 23 HB2 0.03 0.09 0.14 -0.04 1.64 1.86 1ufiC1 LEU 23 HB3 0.05 -0.08 -0.01 -0.04 1.64 1.56 1ufiC1 LEU 23 HG 0.18 0.07 0.06 -0.04 1.64 1.91 1ufiC1 LEU 23 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.86 1ufiC1 LEU 23 HD23 0.07 -0.02 0.01 -0.04 0.89 0.91 1ufiC1 THR 24 H -0.01 0.59 -0.27 -0.55 8.28 8.04 1ufiC1 THR 24 HA 0.01 0.06 0.51 -0.75 4.39 4.21 1ufiC1 THR 24 HB -0.02 -0.05 0.18 -0.04 4.32 4.39 1ufiC1 THR 24 HG23 -0.00 -0.00 0.01 -0.04 1.22 1.19 1ufiC1 SER 25 H -0.16 0.44 -0.47 -0.55 8.46 7.72 1ufiC1 SER 25 HA -0.17 0.07 0.78 -0.75 4.49 4.41 1ufiC1 SER 25 HB2 -0.32 -0.12 0.16 -0.04 3.95 3.63 1ufiC1 SER 25 HB3 -0.23 0.12 0.14 -0.04 3.93 3.92 1ufiC1 PHE 26 H 0.01 0.31 -0.15 -0.55 8.34 7.97 1ufiC1 PHE 26 HA -0.08 0.17 0.86 -0.75 4.62 4.81 1ufiC1 PHE 26 HB2 -0.10 0.08 0.07 -0.04 3.15 3.16 1ufiC1 PHE 26 HB3 -0.08 -0.04 0.04 -0.04 3.06 2.94 1ufiC1 PHE 26 HD2 -0.20 0.06 0.05 -0.04 7.28 7.15 1ufiC1 PHE 26 HE2 -0.82 -0.04 -0.06 -0.04 7.38 6.42 1ufiC1 PHE 26 HZ -0.21 -0.04 -0.03 -0.04 7.32 7.00 1ufiC1 PRO 27 HA 0.02 0.15 0.59 -0.51 4.44 4.70 1ufiC1 PRO 27 HB2 0.02 -0.02 0.21 -0.04 2.28 2.44 1ufiC1 PRO 27 HB3 0.02 0.03 0.11 -0.04 2.02 2.15 1ufiC1 PRO 27 HG2 0.05 -0.02 0.09 -0.04 2.03 2.12 1ufiC1 PRO 27 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 1ufiC1 PRO 27 HD2 0.21 0.07 0.18 -0.04 3.68 4.11 1ufiC1 PRO 27 HD3 0.06 0.17 0.14 -0.04 3.65 3.98 1ufiC1 ILE 28 H 0.04 0.52 -0.03 -0.55 8.25 8.23 1ufiC1 ILE 28 HA 0.00 -0.00 0.43 -0.75 4.18 3.85 1ufiC1 ILE 28 HB -0.00 -0.15 -0.00 -0.04 1.89 1.70 1ufiC1 ILE 28 HG12 0.02 0.20 0.12 -0.04 1.49 1.80 1ufiC1 ILE 28 HG13 0.00 -0.02 0.02 -0.04 1.21 1.17 1ufiC1 ILE 28 HG23 0.04 0.01 0.00 -0.04 0.93 0.93 1ufiC1 ILE 28 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.68 1ufiC1 ASP 29 H -0.02 0.02 0.18 -0.55 8.40 8.03 1ufiC1 ASP 29 HA -0.02 0.23 0.40 -0.75 4.63 4.50 1ufiC1 ASP 29 HB2 -0.02 0.04 0.19 -0.04 2.71 2.89 1ufiC1 ASP 29 HB3 -0.02 0.12 0.17 -0.04 2.70 2.93 1ufiC1 ASP 30 H -0.04 0.15 0.19 -0.55 8.40 8.16 1ufiC1 ASP 30 HA -0.05 0.19 0.52 -0.75 4.63 4.54 1ufiC1 ASP 30 HB2 -0.04 -0.01 0.14 -0.04 2.71 2.76 1ufiC1 ASP 30 HB3 -0.04 0.04 0.06 -0.04 2.70 2.72 1ufiC1 ARG 31 H -0.08 0.07 -0.00 -0.55 8.46 7.89 1ufiC1 ARG 31 HA -0.25 0.12 0.50 -0.75 4.34 3.96 1ufiC1 ARG 31 HB2 -0.09 -0.05 0.13 -0.04 1.90 1.84 1ufiC1 ARG 31 HB3 -0.22 0.07 -0.05 -0.04 1.80 1.57 1ufiC1 ARG 31 HG2 -0.14 0.03 0.05 -0.04 1.67 1.57 1ufiC1 ARG 31 HG3 -0.06 -0.00 0.05 -0.04 1.67 1.61 1ufiC1 ARG 31 HD2 0.02 0.00 -0.00 -0.04 3.22 3.20 1ufiC1 ARG 31 HD3 0.04 0.03 -0.00 -0.04 3.22 3.25 1ufiC1 VAL 32 H -0.10 0.06 -0.22 -0.55 8.24 7.43 1ufiC1 VAL 32 HA -0.01 0.06 0.35 -0.75 4.13 3.78 1ufiC1 VAL 32 HB -0.02 0.09 0.02 -0.04 2.12 2.17 1ufiC1 VAL 32 HG13 0.03 0.03 -0.09 -0.04 0.97 0.90 1ufiC1 VAL 32 HG23 0.02 0.00 0.03 -0.04 0.95 0.96 1ufiC1 GLN 33 H -0.07 0.36 -0.31 -0.55 8.47 7.90 1ufiC1 GLN 33 HA -0.02 0.02 0.26 -0.75 4.36 3.87 1ufiC1 GLN 33 HB2 -0.06 0.09 0.16 -0.04 2.15 2.29 1ufiC1 GLN 33 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.95 1ufiC1 GLN 33 HG2 -0.02 0.13 0.02 -0.04 2.40 2.49 1ufiC1 GLN 33 HG3 -0.02 -0.00 0.01 -0.04 2.39 2.33 1ufiC1 GLN 33 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 1ufiC1 GLN 33 HE22 -0.00 0.08 0.01 -0.04 7.69 7.73 1ufiC1 SER 34 H -0.19 0.47 -0.22 -0.55 8.46 7.98 1ufiC1 SER 34 HA -0.25 0.01 0.44 -0.75 4.49 3.93 1ufiC1 SER 34 HB2 -0.37 -0.06 0.08 -0.04 3.95 3.57 1ufiC1 SER 34 HB3 -0.17 0.03 0.13 -0.04 3.93 3.88 1ufiC1 HIS 35 H -0.24 0.57 -0.07 -0.55 8.41 8.12 1ufiC1 HIS 35 HA -0.08 0.00 0.47 -0.75 4.63 4.26 1ufiC1 HIS 35 HB2 0.00 0.10 0.15 -0.04 3.26 3.47 1ufiC1 HIS 35 HB3 0.03 -0.04 0.04 -0.04 3.20 3.20 1ufiC1 HIS 35 HD2 0.04 -0.01 -0.05 -0.04 6.97 6.90 1ufiC1 HIS 35 HE1 0.01 -0.03 -0.08 -0.04 7.75 7.60 1ufiC1 ILE 36 H 0.05 0.59 -0.13 -0.55 8.25 8.21 1ufiC1 ILE 36 HA 0.30 0.01 0.35 -0.75 4.18 4.09 1ufiC1 ILE 36 HB 0.07 0.19 0.18 -0.04 1.89 2.29 1ufiC1 ILE 36 HG12 0.05 -0.03 -0.02 -0.04 1.49 1.46 1ufiC1 ILE 36 HG13 0.08 0.03 -0.03 -0.04 1.21 1.25 1ufiC1 ILE 36 HG23 0.20 -0.01 -0.14 -0.04 0.93 0.94 1ufiC1 ILE 36 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.76 1ufiC1 LEU 37 H -0.01 0.51 -0.07 -0.55 8.37 8.26 1ufiC1 LEU 37 HA 0.11 0.00 0.36 -0.75 4.35 4.07 1ufiC1 LEU 37 HB2 -0.02 0.04 0.12 -0.04 1.64 1.73 1ufiC1 LEU 37 HB3 -0.14 0.09 0.17 -0.04 1.64 1.71 1ufiC1 LEU 37 HG -0.39 -0.07 -0.00 -0.04 1.64 1.14 1ufiC1 LEU 37 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 1ufiC1 LEU 37 HD23 -0.10 0.00 -0.09 -0.04 0.89 0.66 1ufiC1 HIS 38 H -0.13 0.69 -0.07 -0.55 8.41 8.35 1ufiC1 HIS 38 HA -0.04 0.00 0.46 -0.75 4.63 4.30 1ufiC1 HIS 38 HB2 0.08 0.07 0.15 -0.04 3.26 3.52 1ufiC1 HIS 38 HB3 0.04 -0.06 0.04 -0.04 3.20 3.18 1ufiC1 HIS 38 HD2 0.11 -0.04 -0.04 -0.04 6.97 6.96 1ufiC1 HIS 38 HE1 -0.03 -0.04 0.01 -0.04 7.75 7.64 1ufiC1 LEU 39 H 0.14 0.52 -0.22 -0.55 8.37 8.26 1ufiC1 LEU 39 HA 0.04 0.02 0.48 -0.75 4.35 4.14 1ufiC1 LEU 39 HB2 0.12 0.07 0.13 -0.04 1.64 1.91 1ufiC1 LEU 39 HB3 0.09 0.08 0.08 -0.04 1.64 1.85 1ufiC1 LEU 39 HG -0.11 -0.03 -0.08 -0.04 1.64 1.38 1ufiC1 LEU 39 HD13 0.03 -0.01 0.04 -0.04 0.93 0.94 1ufiC1 LEU 39 HD23 0.18 -0.00 -0.02 -0.04 0.89 1.01 1ufiC1 GLU 40 H -0.04 0.60 -0.04 -0.55 8.60 8.58 1ufiC1 GLU 40 HA -0.64 0.01 0.49 -0.75 4.29 3.39 1ufiC1 GLU 40 HB2 0.02 0.07 0.11 -0.04 2.09 2.24 1ufiC1 GLU 40 HB3 0.17 0.08 0.14 -0.04 1.99 2.34 1ufiC1 GLU 40 HG2 0.01 -0.02 -0.16 -0.04 2.34 2.13 1ufiC1 GLU 40 HG3 -0.12 -0.04 0.06 -0.04 2.34 2.20 1ufiC1 HIS 41 H 0.24 0.50 -0.24 -0.55 8.41 8.36 1ufiC1 HIS 41 HA -0.13 0.02 0.55 -0.75 4.63 4.32 1ufiC1 HIS 41 HB2 0.09 0.15 0.21 -0.04 3.26 3.67 1ufiC1 HIS 41 HB3 0.12 -0.06 0.07 -0.04 3.20 3.28 1ufiC1 HIS 41 HD2 0.13 -0.02 0.01 -0.04 6.97 7.05 1ufiC1 HIS 41 HE1 0.05 -0.03 -0.01 -0.04 7.75 7.72 1ufiC1 ASP 42 H 0.10 0.53 -0.06 -0.55 8.40 8.43 1ufiC1 ASP 42 HA 0.12 -0.06 0.42 -0.75 4.63 4.35 1ufiC1 ASP 42 HB2 0.02 0.23 0.22 -0.04 2.71 3.13 1ufiC1 ASP 42 HB3 0.04 -0.05 0.04 -0.04 2.70 2.68 1ufiC1 LEU 43 H -0.07 0.40 -0.43 -0.55 8.37 7.72 1ufiC1 LEU 43 HA 0.02 0.01 0.22 -0.75 4.35 3.84 1ufiC1 LEU 43 HB2 -0.13 0.21 0.17 -0.04 1.64 1.85 1ufiC1 LEU 43 HB3 0.02 -0.06 0.01 -0.04 1.64 1.56 1ufiC1 LEU 43 HG -0.16 0.09 0.02 -0.04 1.64 1.55 1ufiC1 LEU 43 HD13 -0.43 -0.02 -0.03 -0.04 0.93 0.41 1ufiC1 LEU 43 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.79 1ufiC1 VAL 44 H -0.09 0.33 -0.22 -0.55 8.24 7.72 1ufiC1 VAL 44 HA -0.06 0.03 0.57 -0.75 4.13 3.92 1ufiC1 VAL 44 HB -0.48 0.14 0.19 -0.04 2.12 1.93 1ufiC1 VAL 44 HG13 -0.22 -0.02 -0.06 -0.04 0.97 0.62 1ufiC1 VAL 44 HG23 -0.07 0.03 0.06 -0.04 0.95 0.93 1ufiC1 HIS 45 H -0.13 0.52 0.02 -0.55 8.41 8.28 1ufiC1 HIS 45 HA -0.04 0.03 0.28 -0.75 4.63 4.15 1ufiC1 HIS 45 HB2 0.01 0.02 0.12 -0.04 3.26 3.37 1ufiC1 HIS 45 HB3 -0.01 -0.02 0.02 -0.04 3.20 3.15 1ufiC1 HIS 45 HD2 -0.03 -0.01 -0.05 -0.04 6.97 6.84 1ufiC1 HIS 45 HE1 0.10 -0.03 -0.01 -0.04 7.75 7.77 1ufiC1 VAL 46 H 0.07 0.63 0.02 -0.55 8.24 8.41 1ufiC1 VAL 46 HA 0.04 -0.02 0.41 -0.75 4.13 3.81 1ufiC1 VAL 46 HB 0.04 0.18 0.09 -0.04 2.12 2.38 1ufiC1 VAL 46 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 1ufiC1 VAL 46 HG23 0.04 -0.03 0.06 -0.04 0.95 0.98 1ufiC1 THR 47 H 0.00 0.29 -0.45 -0.55 8.28 7.58 1ufiC1 THR 47 HA -0.01 0.02 0.46 -0.75 4.39 4.10 1ufiC1 THR 47 HB -0.20 0.13 0.21 -0.04 4.32 4.42 1ufiC1 THR 47 HG23 -0.20 -0.05 -0.01 -0.04 1.22 0.93 1ufiC1 ARG 48 H -0.06 0.44 -0.07 -0.55 8.46 8.23 1ufiC1 ARG 48 HA -0.08 -0.01 0.35 -0.75 4.34 3.85 1ufiC1 ARG 48 HB2 0.01 0.07 0.15 -0.04 1.90 2.08 1ufiC1 ARG 48 HB3 -0.01 -0.04 -0.11 -0.04 1.80 1.61 1ufiC1 ARG 48 HG2 -0.11 -0.04 0.04 -0.04 1.67 1.51 1ufiC1 ARG 48 HG3 -0.09 0.04 0.01 -0.04 1.67 1.59 1ufiC1 ARG 48 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1ufiC1 ARG 48 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 1ufiC1 LYS 49 H 0.00 0.52 -0.21 -0.55 8.42 8.17 1ufiC1 LYS 49 HA -0.01 0.01 0.37 -0.75 4.32 3.94 1ufiC1 LYS 49 HB2 0.01 0.09 0.08 -0.04 1.87 2.01 1ufiC1 LYS 49 HB3 0.01 0.11 0.09 -0.04 1.79 1.96 1ufiC1 LYS 49 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.45 1ufiC1 LYS 49 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 1ufiC1 LYS 49 HD2 0.00 0.05 0.03 -0.04 1.69 1.73 1ufiC1 LYS 49 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 1ufiC1 LYS 49 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1ufiC1 LYS 49 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93