============================================================================= 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. TYR 8 0.840 -12.305 -5.044 10.468 -99.200 -91.000 HIS 14 0.900 7.604 -6.934 2.736 -99.200 -91.000 PHE 22 1.000 5.321 -2.435 -5.833 -99.200 -91.000 PHE 24 1.000 -0.953 -3.169 -5.364 -99.200 -91.000 HIS 54 0.900 -7.995 -14.360 -4.139 -99.200 -91.000 TYR 61 0.840 -2.700 0.613 8.507 -99.200 -91.000 HIS 72 0.900 -6.533 6.677 -8.214 -99.200 -91.000 TYR 74 0.840 -2.284 9.868 1.833 -99.200 -91.000 HIS 80 0.900 6.032 7.619 -8.960 -99.200 -91.000 HIS 81 0.900 8.407 8.962 -1.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uepA15 GLY 1 HA2 0.00 -0.03 0.19 -0.51 4.01 3.67 1uepA15 GLY 1 HA3 0.00 -0.05 0.16 -0.51 4.01 3.61 1uepA15 SER 2 H -0.00 0.19 0.00 -0.55 8.46 8.10 1uepA15 SER 2 HA -0.01 0.15 0.81 -0.75 4.49 4.69 1uepA15 SER 2 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.02 1uepA15 SER 2 HB3 -0.01 0.00 0.05 -0.04 3.93 3.93 1uepA15 SER 3 H -0.01 0.51 0.16 -0.55 8.46 8.58 1uepA15 SER 3 HA -0.01 0.07 0.14 -0.75 4.49 3.93 1uepA15 SER 3 HB2 -0.01 -0.07 0.10 -0.04 3.95 3.93 1uepA15 SER 3 HB3 -0.01 0.09 0.18 -0.04 3.93 4.15 1uepA15 GLY 4 H -0.01 0.08 0.07 -0.55 8.43 8.02 1uepA15 GLY 4 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.81 1uepA15 GLY 4 HA3 -0.02 0.21 0.64 -0.51 4.01 4.33 1uepA15 SER 5 H -0.02 0.10 0.15 -0.55 8.46 8.14 1uepA15 SER 5 HA -0.04 0.13 0.69 -0.75 4.49 4.52 1uepA15 SER 5 HB2 -0.02 -0.02 0.03 -0.04 3.95 3.90 1uepA15 SER 5 HB3 -0.03 0.05 -0.00 -0.04 3.93 3.90 1uepA15 SER 6 H -0.07 0.27 0.08 -0.55 8.46 8.18 1uepA15 SER 6 HA -0.13 0.05 0.75 -0.75 4.49 4.41 1uepA15 SER 6 HB2 -0.15 0.00 0.08 -0.04 3.95 3.84 1uepA15 SER 6 HB3 -0.34 0.05 0.02 -0.04 3.93 3.62 1uepA15 GLY 7 H -0.11 0.11 0.09 -0.55 8.43 7.98 1uepA15 GLY 7 HA2 -0.03 0.06 0.41 -0.51 4.01 3.93 1uepA15 GLY 7 HA3 -0.00 -0.01 0.34 -0.51 4.01 3.83 1uepA15 TYR 8 H -0.02 0.03 0.05 -0.55 8.29 7.80 1uepA15 TYR 8 HA 0.00 0.03 0.79 -0.75 4.56 4.63 1uepA15 TYR 8 HB2 0.00 0.05 -0.51 -0.04 3.06 2.56 1uepA15 TYR 8 HB3 0.00 -0.07 -0.01 -0.04 2.98 2.86 1uepA15 TYR 8 HD2 0.01 0.03 -0.34 -0.04 7.15 6.80 1uepA15 TYR 8 HE2 0.01 0.01 -0.13 -0.04 6.85 6.70 1uepA15 LYS 9 H 0.16 0.55 0.22 -0.55 8.42 8.80 1uepA15 LYS 9 HA -0.04 0.15 0.85 -0.75 4.32 4.52 1uepA15 LYS 9 HB2 0.01 0.04 0.14 -0.04 1.87 2.01 1uepA15 LYS 9 HB3 -0.00 0.04 0.01 -0.04 1.79 1.79 1uepA15 LYS 9 HG2 0.05 0.03 0.07 -0.04 1.46 1.56 1uepA15 LYS 9 HG3 0.04 0.04 -0.20 -0.04 1.46 1.30 1uepA15 LYS 9 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1uepA15 LYS 9 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1uepA15 LYS 9 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1uepA15 LYS 9 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 1uepA15 GLU 10 H 0.06 0.17 0.16 -0.55 8.60 8.44 1uepA15 GLU 10 HA 0.13 0.15 0.93 -0.75 4.29 4.75 1uepA15 GLU 10 HB2 0.10 -0.02 0.09 -0.04 2.09 2.21 1uepA15 GLU 10 HB3 0.07 0.01 -0.05 -0.04 1.99 1.99 1uepA15 GLU 10 HG2 0.15 0.09 -0.08 -0.04 2.34 2.45 1uepA15 GLU 10 HG3 0.27 -0.05 -0.08 -0.04 2.34 2.44 1uepA15 LEU 11 H 0.05 0.80 0.33 -0.55 8.37 9.00 1uepA15 LEU 11 HA 0.01 0.13 0.74 -0.75 4.35 4.47 1uepA15 LEU 11 HB2 0.00 -0.12 -0.03 -0.04 1.64 1.46 1uepA15 LEU 11 HB3 -0.01 0.05 -0.12 -0.04 1.64 1.52 1uepA15 LEU 11 HG 0.00 -0.00 -0.15 -0.04 1.64 1.45 1uepA15 LEU 11 HD13 0.01 0.05 -0.07 -0.04 0.93 0.88 1uepA15 LEU 11 HD23 0.04 0.00 -0.43 -0.04 0.89 0.46 1uepA15 ASP 12 H -0.00 0.22 0.14 -0.55 8.40 8.21 1uepA15 ASP 12 HA -0.00 0.14 0.93 -0.75 4.63 4.94 1uepA15 ASP 12 HB2 0.01 0.02 -0.04 -0.04 2.71 2.66 1uepA15 ASP 12 HB3 -0.01 0.00 0.03 -0.04 2.70 2.68 1uepA15 VAL 13 H -0.01 0.72 0.41 -0.55 8.24 8.81 1uepA15 VAL 13 HA 0.01 0.17 0.69 -0.75 4.13 4.25 1uepA15 VAL 13 HB -0.07 0.03 0.06 -0.04 2.12 2.10 1uepA15 VAL 13 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.78 1uepA15 VAL 13 HG23 -0.04 -0.00 -0.25 -0.04 0.95 0.62 1uepA15 HIS 14 H 0.09 0.32 0.16 -0.55 8.41 8.43 1uepA15 HIS 14 HA -0.02 0.09 0.97 -0.75 4.63 4.91 1uepA15 HIS 14 HB2 -0.01 -0.01 -0.12 -0.04 3.26 3.08 1uepA15 HIS 14 HB3 0.00 0.03 0.09 -0.04 3.20 3.28 1uepA15 HIS 14 HD2 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1uepA15 HIS 14 HE1 0.03 0.03 -0.06 -0.04 7.75 7.70 1uepA15 LEU 15 H -0.19 0.60 0.31 -0.55 8.37 8.54 1uepA15 LEU 15 HA 0.13 0.19 0.95 -0.75 4.35 4.87 1uepA15 LEU 15 HB2 -0.06 0.07 0.02 -0.04 1.64 1.63 1uepA15 LEU 15 HB3 0.18 0.01 -0.02 -0.04 1.64 1.77 1uepA15 LEU 15 HG 0.15 0.12 0.19 -0.04 1.64 2.05 1uepA15 LEU 15 HD13 0.05 -0.02 -0.15 -0.04 0.93 0.76 1uepA15 LEU 15 HD23 0.34 -0.03 0.01 -0.04 0.89 1.17 1uepA15 ARG 16 H 0.24 0.17 0.23 -0.55 8.46 8.55 1uepA15 ARG 16 HA 0.22 0.27 0.99 -0.75 4.34 5.06 1uepA15 ARG 16 HB2 0.10 0.07 0.10 -0.04 1.90 2.13 1uepA15 ARG 16 HB3 0.15 0.08 -0.07 -0.04 1.80 1.92 1uepA15 ARG 16 HG2 0.10 -0.11 0.03 -0.04 1.67 1.65 1uepA15 ARG 16 HG3 0.08 0.06 -0.02 -0.04 1.67 1.74 1uepA15 ARG 16 HD2 0.15 0.07 -0.15 -0.04 3.22 3.25 1uepA15 ARG 16 HD3 0.14 -0.11 0.09 -0.04 3.22 3.30 1uepA15 ARG 17 H 0.10 0.76 0.14 -0.55 8.46 8.90 1uepA15 ARG 17 HA -0.24 -0.11 0.83 -0.75 4.34 4.07 1uepA15 ARG 17 HB2 -0.12 -0.03 -0.37 -0.04 1.90 1.35 1uepA15 ARG 17 HB3 -0.02 0.07 0.10 -0.04 1.80 1.91 1uepA15 ARG 17 HG2 -0.23 0.02 -0.19 -0.04 1.67 1.23 1uepA15 ARG 17 HG3 -0.65 -0.08 -0.05 -0.04 1.67 0.86 1uepA15 ARG 17 HD2 -0.08 0.01 0.08 -0.04 3.22 3.19 1uepA15 ARG 17 HD3 -0.07 0.05 0.08 -0.04 3.22 3.24 1uepA15 MET 18 H -0.06 -0.21 0.09 -0.55 8.47 7.74 1uepA15 MET 18 HA -0.04 0.25 0.67 -0.75 4.52 4.65 1uepA15 MET 18 HB2 -0.00 0.05 -0.14 -0.04 2.15 2.03 1uepA15 MET 18 HB3 -0.00 -0.06 -0.00 -0.04 2.03 1.92 1uepA15 MET 18 HG2 -0.01 -0.02 0.09 -0.04 2.63 2.65 1uepA15 MET 18 HG3 -0.01 0.08 0.16 -0.04 2.56 2.74 1uepA15 MET 18 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 1uepA15 GLU 19 H -0.06 -0.23 0.11 -0.55 8.60 7.88 1uepA15 GLU 19 HA -0.04 0.28 0.78 -0.75 4.29 4.55 1uepA15 GLU 19 HB2 -0.03 -0.09 0.20 -0.04 2.09 2.13 1uepA15 GLU 19 HB3 -0.03 0.00 0.20 -0.04 1.99 2.13 1uepA15 GLU 19 HG2 -0.01 -0.03 -0.08 -0.04 2.34 2.18 1uepA15 GLU 19 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 1uepA15 SER 20 H -0.06 0.09 0.10 -0.55 8.46 8.04 1uepA15 SER 20 HA -0.09 0.14 0.35 -0.75 4.49 4.14 1uepA15 SER 20 HB2 -0.08 0.06 -0.10 -0.04 3.95 3.78 1uepA15 SER 20 HB3 -0.08 0.08 0.10 -0.04 3.93 3.99 1uepA15 GLY 21 H -0.22 -0.22 -0.65 -0.55 8.43 6.80 1uepA15 GLY 21 HA2 -0.79 -0.07 0.28 -0.51 4.01 2.93 1uepA15 GLY 21 HA3 -0.60 0.19 0.59 -0.51 4.01 3.67 1uepA15 PHE 22 H -0.26 0.01 0.03 -0.55 8.34 7.56 1uepA15 PHE 22 HA 0.02 0.02 0.23 -0.75 4.62 4.13 1uepA15 PHE 22 HB2 -0.38 0.16 0.02 -0.04 3.15 2.91 1uepA15 PHE 22 HB3 0.04 -0.09 -0.03 -0.04 3.06 2.94 1uepA15 PHE 22 HD2 -0.10 0.04 -0.19 -0.04 7.28 6.99 1uepA15 PHE 22 HE2 -0.02 0.01 -0.48 -0.04 7.38 6.85 1uepA15 PHE 22 HZ 0.00 0.20 -0.48 -0.04 7.32 7.00 1uepA15 GLY 23 H 0.23 0.16 -0.13 -0.55 8.43 8.15 1uepA15 GLY 23 HA2 0.02 0.32 0.76 -0.51 4.01 4.61 1uepA15 GLY 23 HA3 0.09 -0.28 0.30 -0.51 4.01 3.61 1uepA15 PHE 24 H -0.17 0.39 -0.09 -0.55 8.34 7.92 1uepA15 PHE 24 HA 0.04 0.13 0.75 -0.75 4.62 4.80 1uepA15 PHE 24 HB2 0.03 0.04 0.04 -0.04 3.15 3.21 1uepA15 PHE 24 HB3 0.04 -0.07 -0.13 -0.04 3.06 2.86 1uepA15 PHE 24 HD2 0.03 0.01 -0.27 -0.04 7.28 7.01 1uepA15 PHE 24 HE2 -0.14 0.01 -0.19 -0.04 7.38 7.02 1uepA15 PHE 24 HZ -0.15 0.02 -0.13 -0.04 7.32 7.01 1uepA15 ARG 25 H 0.27 0.15 0.10 -0.55 8.46 8.43 1uepA15 ARG 25 HA 0.03 0.26 0.75 -0.75 4.34 4.61 1uepA15 ARG 25 HB2 0.06 0.10 -0.05 -0.04 1.90 1.97 1uepA15 ARG 25 HB3 0.10 -0.26 0.05 -0.04 1.80 1.64 1uepA15 ARG 25 HG2 0.08 0.03 0.01 -0.04 1.67 1.76 1uepA15 ARG 25 HG3 0.04 0.08 0.13 -0.04 1.67 1.87 1uepA15 ARG 25 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 1uepA15 ARG 25 HD3 0.04 -0.04 -0.00 -0.04 3.22 3.17 1uepA15 ILE 26 H 0.13 0.33 0.13 -0.55 8.25 8.28 1uepA15 ILE 26 HA 0.15 0.14 0.93 -0.75 4.18 4.64 1uepA15 ILE 26 HB 0.08 0.07 -0.07 -0.04 1.89 1.92 1uepA15 ILE 26 HG12 0.24 -0.02 -0.29 -0.04 1.49 1.38 1uepA15 ILE 26 HG13 0.05 -0.01 0.03 -0.04 1.21 1.24 1uepA15 ILE 26 HG23 0.17 0.02 -0.15 -0.04 0.93 0.93 1uepA15 ILE 26 HD13 0.02 0.01 -0.16 -0.04 0.88 0.72 1uepA15 LEU 27 H 0.10 0.65 0.21 -0.55 8.37 8.79 1uepA15 LEU 27 HA 0.15 0.17 0.74 -0.75 4.35 4.65 1uepA15 LEU 27 HB2 0.05 0.10 -0.07 -0.04 1.64 1.68 1uepA15 LEU 27 HB3 0.04 -0.08 0.14 -0.04 1.64 1.70 1uepA15 LEU 27 HG 0.09 -0.17 -0.40 -0.04 1.64 1.12 1uepA15 LEU 27 HD13 0.04 0.01 -0.05 -0.04 0.93 0.89 1uepA15 LEU 27 HD23 0.06 0.06 -0.02 -0.04 0.89 0.96 1uepA15 GLY 28 H 0.03 0.08 0.17 -0.55 8.43 8.17 1uepA15 GLY 28 HA2 0.01 -0.01 0.41 -0.51 4.01 3.91 1uepA15 GLY 28 HA3 0.03 0.26 0.79 -0.51 4.01 4.58 1uepA15 GLY 29 H 0.02 0.40 0.06 -0.55 8.43 8.36 1uepA15 GLY 29 HA2 0.02 0.16 0.19 -0.51 4.01 3.87 1uepA15 GLY 29 HA3 0.07 0.05 0.13 -0.51 4.01 3.75 1uepA15 ASP 30 H 0.01 0.02 -0.37 -0.55 8.40 7.51 1uepA15 ASP 30 HA -0.01 0.04 0.47 -0.75 4.63 4.37 1uepA15 ASP 30 HB2 -0.03 0.02 0.08 -0.04 2.71 2.73 1uepA15 ASP 30 HB3 -0.01 -0.07 0.13 -0.04 2.70 2.71 1uepA15 GLU 31 H -0.00 -0.01 -0.06 -0.55 8.60 7.97 1uepA15 GLU 31 HA 0.00 0.18 0.56 -0.75 4.29 4.28 1uepA15 GLU 31 HB2 -0.01 -0.09 -0.03 -0.04 2.09 1.92 1uepA15 GLU 31 HB3 -0.01 0.14 -0.02 -0.04 1.99 2.06 1uepA15 GLU 31 HG2 -0.01 -0.11 -0.05 -0.04 2.34 2.13 1uepA15 GLU 31 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.29 1uepA15 PRO 32 HA -0.02 0.11 0.35 -0.51 4.44 4.37 1uepA15 PRO 32 HB2 -0.03 0.13 0.11 -0.04 2.28 2.44 1uepA15 PRO 32 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.01 1uepA15 PRO 32 HG2 -0.01 0.04 0.16 -0.04 2.03 2.18 1uepA15 PRO 32 HG3 -0.00 0.02 0.11 -0.04 2.03 2.12 1uepA15 PRO 32 HD2 -0.01 0.08 0.15 -0.04 3.68 3.87 1uepA15 PRO 32 HD3 0.00 0.12 0.23 -0.04 3.65 3.96 1uepA15 GLY 33 H -0.04 0.28 0.04 -0.55 8.43 8.16 1uepA15 GLY 33 HA2 -0.05 -0.06 0.31 -0.51 4.01 3.70 1uepA15 GLY 33 HA3 -0.04 0.15 0.72 -0.51 4.01 4.33 1uepA15 GLN 34 H -0.02 0.18 -0.13 -0.55 8.47 7.95 1uepA15 GLN 34 HA -0.02 0.11 0.48 -0.75 4.36 4.17 1uepA15 GLN 34 HB2 -0.01 0.10 0.06 -0.04 2.15 2.26 1uepA15 GLN 34 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.05 1uepA15 GLN 34 HG2 -0.01 0.03 -0.11 -0.04 2.40 2.27 1uepA15 GLN 34 HG3 -0.01 -0.20 0.04 -0.04 2.39 2.17 1uepA15 GLN 34 HE21 -0.01 -0.09 0.05 -0.04 6.97 6.87 1uepA15 GLN 34 HE22 -0.01 0.03 0.03 -0.04 7.69 7.70 1uepA15 PRO 35 HA -0.04 0.15 0.60 -0.51 4.44 4.63 1uepA15 PRO 35 HB2 -0.03 0.02 -0.08 -0.04 2.28 2.15 1uepA15 PRO 35 HB3 -0.04 0.08 0.09 -0.04 2.02 2.11 1uepA15 PRO 35 HG2 -0.02 -0.00 0.10 -0.04 2.03 2.07 1uepA15 PRO 35 HG3 -0.03 0.08 0.10 -0.04 2.03 2.14 1uepA15 PRO 35 HD2 -0.01 -0.03 0.26 -0.04 3.68 3.85 1uepA15 PRO 35 HD3 -0.02 0.16 0.25 -0.04 3.65 4.00 1uepA15 ILE 36 H -0.04 0.27 0.13 -0.55 8.25 8.07 1uepA15 ILE 36 HA 0.02 0.17 0.88 -0.75 4.18 4.49 1uepA15 ILE 36 HB -0.02 0.02 0.08 -0.04 1.89 1.93 1uepA15 ILE 36 HG12 0.04 -0.03 -0.31 -0.04 1.49 1.14 1uepA15 ILE 36 HG13 -0.01 0.06 -0.29 -0.04 1.21 0.93 1uepA15 ILE 36 HG23 0.03 0.01 -0.17 -0.04 0.93 0.75 1uepA15 ILE 36 HD13 0.00 0.04 -0.25 -0.04 0.88 0.63 1uepA15 LEU 37 H 0.02 0.30 0.01 -0.55 8.37 8.16 1uepA15 LEU 37 HA -0.01 0.11 0.96 -0.75 4.35 4.65 1uepA15 LEU 37 HB2 0.02 0.03 -0.14 -0.04 1.64 1.51 1uepA15 LEU 37 HB3 0.00 0.06 -0.26 -0.04 1.64 1.39 1uepA15 LEU 37 HG -0.00 -0.06 -0.14 -0.04 1.64 1.40 1uepA15 LEU 37 HD13 -0.00 0.04 -0.01 -0.04 0.93 0.91 1uepA15 LEU 37 HD23 -0.02 -0.01 -0.24 -0.04 0.89 0.57 1uepA15 ILE 38 H -0.01 0.81 0.22 -0.55 8.25 8.72 1uepA15 ILE 38 HA 0.05 0.09 0.64 -0.75 4.18 4.20 1uepA15 ILE 38 HB -0.00 -0.10 0.23 -0.04 1.89 1.97 1uepA15 ILE 38 HG12 -0.09 0.14 0.05 -0.04 1.49 1.55 1uepA15 ILE 38 HG13 -0.11 -0.03 0.01 -0.04 1.21 1.04 1uepA15 ILE 38 HG23 0.04 0.01 -0.18 -0.04 0.93 0.76 1uepA15 ILE 38 HD13 -0.37 -0.02 -0.06 -0.04 0.88 0.39 1uepA15 GLY 39 H 0.13 0.65 0.05 -0.55 8.43 8.72 1uepA15 GLY 39 HA2 0.06 0.14 0.39 -0.51 4.01 4.09 1uepA15 GLY 39 HA3 0.09 -0.08 0.12 -0.51 4.01 3.63 1uepA15 ALA 40 H 0.07 0.14 0.03 -0.55 8.40 8.09 1uepA15 ALA 40 HA 0.05 0.14 0.62 -0.75 4.34 4.40 1uepA15 ALA 40 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 1uepA15 VAL 41 H 0.07 0.21 0.09 -0.55 8.24 8.06 1uepA15 VAL 41 HA 0.13 0.05 0.73 -0.75 4.13 4.29 1uepA15 VAL 41 HB 0.11 0.03 0.03 -0.04 2.12 2.24 1uepA15 VAL 41 HG13 0.10 0.03 -0.26 -0.04 0.97 0.81 1uepA15 VAL 41 HG23 0.10 -0.00 -0.38 -0.04 0.95 0.62 1uepA15 ILE 42 H 0.10 0.56 0.18 -0.55 8.25 8.54 1uepA15 ILE 42 HA 0.04 0.05 0.46 -0.75 4.18 3.98 1uepA15 ILE 42 HB 0.05 -0.19 0.20 -0.04 1.89 1.91 1uepA15 ILE 42 HG12 0.05 0.01 -0.26 -0.04 1.49 1.26 1uepA15 ILE 42 HG13 0.01 0.02 -0.07 -0.04 1.21 1.14 1uepA15 ILE 42 HG23 0.02 0.05 -0.07 -0.04 0.93 0.89 1uepA15 ILE 42 HD13 0.02 0.01 -0.13 -0.04 0.88 0.74 1uepA15 ALA 43 H 0.04 0.19 0.23 -0.55 8.40 8.31 1uepA15 ALA 43 HA 0.05 -0.01 0.53 -0.75 4.34 4.16 1uepA15 ALA 43 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 1uepA15 MET 44 H 0.04 0.13 0.15 -0.55 8.47 8.24 1uepA15 MET 44 HA 0.03 0.03 0.31 -0.75 4.52 4.14 1uepA15 MET 44 HB2 0.02 0.11 0.04 -0.04 2.15 2.28 1uepA15 MET 44 HB3 0.02 0.02 0.17 -0.04 2.03 2.20 1uepA15 MET 44 HG2 0.02 0.02 0.07 -0.04 2.63 2.69 1uepA15 MET 44 HG3 0.02 -0.05 -0.10 -0.04 2.56 2.39 1uepA15 MET 44 HE3 0.01 0.00 -0.03 -0.04 2.10 2.05 1uepA15 GLY 45 H 0.04 0.02 -0.04 -0.55 8.43 7.91 1uepA15 GLY 45 HA2 0.02 0.21 0.71 -0.51 4.01 4.44 1uepA15 GLY 45 HA3 0.04 0.14 0.10 -0.51 4.01 3.78 1uepA15 SER 46 H 0.04 0.26 0.06 -0.55 8.46 8.27 1uepA15 SER 46 HA 0.06 0.15 0.11 -0.75 4.49 4.05 1uepA15 SER 46 HB2 0.07 -0.09 -0.17 -0.04 3.95 3.72 1uepA15 SER 46 HB3 0.07 0.07 0.14 -0.04 3.93 4.17 1uepA15 ALA 47 H 0.10 0.11 -0.47 -0.55 8.40 7.59 1uepA15 ALA 47 HA 0.13 0.19 0.78 -0.75 4.34 4.68 1uepA15 ALA 47 HB3 0.20 0.03 -0.10 -0.04 1.41 1.50 1uepA15 ASP 48 H 0.08 0.16 0.00 -0.55 8.40 8.09 1uepA15 ASP 48 HA 0.04 0.12 0.36 -0.75 4.63 4.40 1uepA15 ASP 48 HB2 0.06 0.11 0.10 -0.04 2.71 2.94 1uepA15 ASP 48 HB3 0.05 -0.12 0.28 -0.04 2.70 2.88 1uepA15 ARG 49 H 0.04 0.59 -0.05 -0.55 8.46 8.50 1uepA15 ARG 49 HA 0.03 0.07 0.32 -0.75 4.34 4.00 1uepA15 ARG 49 HB2 0.04 0.04 -0.05 -0.04 1.90 1.88 1uepA15 ARG 49 HB3 0.04 0.03 -0.14 -0.04 1.80 1.69 1uepA15 ARG 49 HG2 0.02 0.06 -0.01 -0.04 1.67 1.70 1uepA15 ARG 49 HG3 0.02 -0.03 -0.04 -0.04 1.67 1.58 1uepA15 ARG 49 HD2 0.03 -0.06 -0.11 -0.04 3.22 3.03 1uepA15 ARG 49 HD3 0.03 0.02 -0.09 -0.04 3.22 3.14 1uepA15 ASP 50 H 0.04 0.20 -0.44 -0.55 8.40 7.66 1uepA15 ASP 50 HA 0.03 0.06 0.51 -0.75 4.63 4.48 1uepA15 ASP 50 HB2 0.06 -0.01 0.18 -0.04 2.71 2.90 1uepA15 ASP 50 HB3 0.03 -0.03 0.14 -0.04 2.70 2.80 1uepA15 GLY 51 H 0.00 0.26 -0.26 -0.55 8.43 7.89 1uepA15 GLY 51 HA2 -0.03 0.10 0.27 -0.51 4.01 3.85 1uepA15 GLY 51 HA3 -0.01 0.11 0.22 -0.51 4.01 3.82 1uepA15 ARG 52 H -0.07 -0.09 -0.07 -0.55 8.46 7.68 1uepA15 ARG 52 HA -0.12 0.21 0.76 -0.75 4.34 4.43 1uepA15 ARG 52 HB2 -0.04 -0.12 -0.03 -0.04 1.90 1.67 1uepA15 ARG 52 HB3 -0.05 -0.02 -0.05 -0.04 1.80 1.64 1uepA15 ARG 52 HG2 -0.04 0.09 -0.03 -0.04 1.67 1.65 1uepA15 ARG 52 HG3 -0.02 0.13 -0.42 -0.04 1.67 1.32 1uepA15 ARG 52 HD2 -0.02 0.02 0.02 -0.04 3.22 3.20 1uepA15 ARG 52 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 1uepA15 LEU 53 H -0.08 -0.05 0.04 -0.55 8.37 7.73 1uepA15 LEU 53 HA -0.09 0.06 0.37 -0.75 4.35 3.94 1uepA15 LEU 53 HB2 -0.03 -0.08 -0.05 -0.04 1.64 1.44 1uepA15 LEU 53 HB3 -0.03 0.03 -0.19 -0.04 1.64 1.41 1uepA15 LEU 53 HG -0.10 -0.00 -0.04 -0.04 1.64 1.45 1uepA15 LEU 53 HD13 -0.16 -0.01 -0.08 -0.04 0.93 0.63 1uepA15 LEU 53 HD23 -0.18 0.02 -0.07 -0.04 0.89 0.61 1uepA15 HIS 54 H 0.02 0.20 0.18 -0.55 8.41 8.27 1uepA15 HIS 54 HA 0.01 0.10 0.44 -0.75 4.63 4.43 1uepA15 HIS 54 HB2 0.00 -0.02 0.01 -0.04 3.26 3.22 1uepA15 HIS 54 HB3 0.01 0.09 0.08 -0.04 3.20 3.33 1uepA15 HIS 54 HD2 0.02 -0.07 0.11 -0.04 6.97 6.98 1uepA15 HIS 54 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.65 1uepA15 PRO 55 HA 0.06 0.05 0.41 -0.51 4.44 4.46 1uepA15 PRO 55 HB2 0.03 0.08 0.05 -0.04 2.28 2.40 1uepA15 PRO 55 HB3 0.06 -0.22 0.27 -0.04 2.02 2.09 1uepA15 PRO 55 HG2 0.01 0.08 0.10 -0.04 2.03 2.18 1uepA15 PRO 55 HG3 0.04 0.00 0.12 -0.04 2.03 2.15 1uepA15 PRO 55 HD2 0.08 0.15 0.22 -0.04 3.68 4.09 1uepA15 PRO 55 HD3 0.14 0.08 0.13 -0.04 3.65 3.95 1uepA15 GLY 56 H 0.04 0.49 0.10 -0.55 8.43 8.51 1uepA15 GLY 56 HA2 0.02 0.07 0.33 -0.51 4.01 3.91 1uepA15 GLY 56 HA3 0.01 0.05 0.46 -0.51 4.01 4.02 1uepA15 ASP 57 H 0.02 0.20 -0.33 -0.55 8.40 7.74 1uepA15 ASP 57 HA 0.01 0.11 0.62 -0.75 4.63 4.61 1uepA15 ASP 57 HB2 -0.02 -0.05 0.13 -0.04 2.71 2.73 1uepA15 ASP 57 HB3 -0.01 -0.00 -0.01 -0.04 2.70 2.63 1uepA15 GLU 58 H -0.02 0.27 0.27 -0.55 8.60 8.58 1uepA15 GLU 58 HA -0.03 0.02 0.68 -0.75 4.29 4.21 1uepA15 GLU 58 HB2 -0.05 -0.00 0.18 -0.04 2.09 2.18 1uepA15 GLU 58 HB3 -0.07 0.08 0.23 -0.04 1.99 2.19 1uepA15 GLU 58 HG2 -0.07 0.21 -0.06 -0.04 2.34 2.38 1uepA15 GLU 58 HG3 -0.05 0.02 -0.04 -0.04 2.34 2.23 1uepA15 LEU 59 H -0.04 0.69 0.50 -0.55 8.37 8.96 1uepA15 LEU 59 HA -0.05 0.05 0.75 -0.75 4.35 4.34 1uepA15 LEU 59 HB2 -0.04 0.08 -0.00 -0.04 1.64 1.64 1uepA15 LEU 59 HB3 -0.04 -0.03 -0.16 -0.04 1.64 1.37 1uepA15 LEU 59 HG -0.13 -0.03 -0.10 -0.04 1.64 1.35 1uepA15 LEU 59 HD13 -0.10 -0.01 -0.15 -0.04 0.93 0.63 1uepA15 LEU 59 HD23 -0.11 0.03 -0.12 -0.04 0.89 0.65 1uepA15 VAL 60 H -0.02 0.51 0.43 -0.55 8.24 8.61 1uepA15 VAL 60 HA -0.17 0.11 0.81 -0.75 4.13 4.13 1uepA15 VAL 60 HB 0.12 0.03 0.03 -0.04 2.12 2.26 1uepA15 VAL 60 HG13 -0.22 -0.01 -0.03 -0.04 0.97 0.67 1uepA15 VAL 60 HG23 -0.01 0.02 -0.29 -0.04 0.95 0.62 1uepA15 TYR 61 H 0.10 0.43 0.41 -0.55 8.29 8.68 1uepA15 TYR 61 HA 0.00 0.25 0.92 -0.75 4.56 4.99 1uepA15 TYR 61 HB2 -0.02 -0.08 -0.02 -0.04 3.06 2.91 1uepA15 TYR 61 HB3 -0.01 -0.04 -0.33 -0.04 2.98 2.57 1uepA15 TYR 61 HD2 0.00 0.01 -0.37 -0.04 7.15 6.75 1uepA15 TYR 61 HE2 0.01 0.03 -0.05 -0.04 6.85 6.80 1uepA15 VAL 62 H 0.13 0.85 0.24 -0.55 8.24 8.91 1uepA15 VAL 62 HA 0.01 0.21 0.87 -0.75 4.13 4.47 1uepA15 VAL 62 HB 0.07 0.04 0.06 -0.04 2.12 2.25 1uepA15 VAL 62 HG13 0.04 0.00 -0.11 -0.04 0.97 0.86 1uepA15 VAL 62 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.71 1uepA15 ASP 63 H -0.03 0.73 0.29 -0.55 8.40 8.84 1uepA15 ASP 63 HA -0.05 -0.20 0.42 -0.75 4.63 4.04 1uepA15 ASP 63 HB2 0.00 -0.02 -0.03 -0.04 2.71 2.62 1uepA15 ASP 63 HB3 0.02 0.10 0.17 -0.04 2.70 2.94 1uepA15 GLY 64 H 0.04 0.02 -0.67 -0.55 8.43 7.28 1uepA15 GLY 64 HA2 -0.01 -0.03 0.14 -0.51 4.01 3.61 1uepA15 GLY 64 HA3 0.01 0.17 0.60 -0.51 4.01 4.28 1uepA15 ILE 65 H 0.10 0.43 -0.23 -0.55 8.25 8.00 1uepA15 ILE 65 HA 0.16 0.17 0.59 -0.75 4.18 4.35 1uepA15 ILE 65 HB 0.11 0.07 0.11 -0.04 1.89 2.14 1uepA15 ILE 65 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.42 1uepA15 ILE 65 HG13 0.05 0.03 -0.08 -0.04 1.21 1.17 1uepA15 ILE 65 HG23 0.19 0.01 -0.14 -0.04 0.93 0.95 1uepA15 ILE 65 HD13 0.01 -0.00 -0.12 -0.04 0.88 0.73 1uepA15 PRO 66 HA -0.51 0.16 0.70 -0.51 4.44 4.28 1uepA15 PRO 66 HB2 -0.23 0.02 0.10 -0.04 2.28 2.12 1uepA15 PRO 66 HB3 -0.65 0.03 0.11 -0.04 2.02 1.47 1uepA15 PRO 66 HG2 0.01 0.05 0.15 -0.04 2.03 2.19 1uepA15 PRO 66 HG3 0.15 0.05 0.11 -0.04 2.03 2.31 1uepA15 PRO 66 HD2 0.12 0.08 0.23 -0.04 3.68 4.07 1uepA15 PRO 66 HD3 0.28 0.25 0.27 -0.04 3.65 4.41 1uepA15 VAL 67 H -0.16 0.45 0.30 -0.55 8.24 8.28 1uepA15 VAL 67 HA -0.09 0.08 0.43 -0.75 4.13 3.80 1uepA15 VAL 67 HB -0.01 -0.02 -0.02 -0.04 2.12 2.03 1uepA15 VAL 67 HG13 0.10 -0.00 -0.10 -0.04 0.97 0.92 1uepA15 VAL 67 HG23 -0.07 0.00 -0.33 -0.04 0.95 0.51 1uepA15 ALA 68 H -0.23 0.07 -0.41 -0.55 8.40 7.28 1uepA15 ALA 68 HA -0.14 0.02 0.27 -0.75 4.34 3.73 1uepA15 ALA 68 HB3 -0.17 0.02 0.09 -0.04 1.41 1.31 1uepA15 GLY 69 H -0.11 0.20 0.23 -0.55 8.43 8.19 1uepA15 GLY 69 HA2 -0.09 -0.03 0.36 -0.51 4.01 3.74 1uepA15 GLY 69 HA3 -0.11 0.14 0.65 -0.51 4.01 4.18 1uepA15 LYS 70 H -0.23 0.54 -0.10 -0.55 8.42 8.08 1uepA15 LYS 70 HA -0.20 0.07 0.55 -0.75 4.32 3.99 1uepA15 LYS 70 HB2 -0.48 0.11 0.04 -0.04 1.87 1.49 1uepA15 LYS 70 HB3 -0.70 -0.17 0.12 -0.04 1.79 0.99 1uepA15 LYS 70 HG2 -0.53 0.12 -0.37 -0.04 1.46 0.64 1uepA15 LYS 70 HG3 -1.89 0.01 -0.08 -0.04 1.46 -0.55 1uepA15 LYS 70 HD2 -0.57 -0.08 -0.04 -0.04 1.69 0.96 1uepA15 LYS 70 HD3 -0.31 0.01 -0.29 -0.04 1.68 1.06 1uepA15 LYS 70 HE2 -0.25 0.11 -0.10 -0.04 2.99 2.70 1uepA15 LYS 70 HE3 -0.33 -0.00 -0.06 -0.04 2.99 2.55 1uepA15 THR 71 H -0.00 0.04 0.14 -0.55 8.28 7.91 1uepA15 THR 71 HA 0.03 0.36 0.56 -0.75 4.39 4.59 1uepA15 THR 71 HB 0.09 0.03 0.15 -0.04 4.32 4.54 1uepA15 THR 71 HG23 0.03 0.03 -0.07 -0.04 1.22 1.17 1uepA15 HIS 72 H 0.16 0.76 0.20 -0.55 8.41 8.99 1uepA15 HIS 72 HA 0.05 0.08 0.36 -0.75 4.63 4.37 1uepA15 HIS 72 HB2 0.03 0.25 -0.00 -0.04 3.26 3.49 1uepA15 HIS 72 HB3 0.03 -0.06 0.10 -0.04 3.20 3.24 1uepA15 HIS 72 HD2 0.04 0.05 -0.16 -0.04 6.97 6.85 1uepA15 HIS 72 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 1uepA15 ARG 73 H 0.20 0.20 -0.10 -0.55 8.46 8.20 1uepA15 ARG 73 HA 0.05 0.06 0.22 -0.75 4.34 3.92 1uepA15 ARG 73 HB2 0.13 0.05 0.08 -0.04 1.90 2.13 1uepA15 ARG 73 HB3 0.11 0.01 0.02 -0.04 1.80 1.90 1uepA15 ARG 73 HG2 0.06 0.02 -0.19 -0.04 1.67 1.52 1uepA15 ARG 73 HG3 0.06 -0.03 0.05 -0.04 1.67 1.71 1uepA15 ARG 73 HD2 0.06 0.03 -0.02 -0.04 3.22 3.24 1uepA15 ARG 73 HD3 0.08 0.01 0.00 -0.04 3.22 3.26 1uepA15 TYR 74 H 0.18 0.15 -0.50 -0.55 8.29 7.58 1uepA15 TYR 74 HA 0.02 0.05 0.40 -0.75 4.56 4.26 1uepA15 TYR 74 HB2 0.01 -0.14 0.12 -0.04 3.06 3.01 1uepA15 TYR 74 HB3 0.00 0.24 0.05 -0.04 2.98 3.23 1uepA15 TYR 74 HD2 0.00 -0.02 -0.16 -0.04 7.15 6.94 1uepA15 TYR 74 HE2 -0.00 0.02 -0.12 -0.04 6.85 6.71 1uepA15 VAL 75 H 0.13 0.45 -0.22 -0.55 8.24 8.05 1uepA15 VAL 75 HA 0.09 0.03 0.48 -0.75 4.13 3.98 1uepA15 VAL 75 HB -0.03 0.09 0.04 -0.04 2.12 2.18 1uepA15 VAL 75 HG13 0.06 -0.03 -0.07 -0.04 0.97 0.90 1uepA15 VAL 75 HG23 0.09 0.05 -0.05 -0.04 0.95 1.00 1uepA15 ILE 76 H -0.10 0.49 -0.09 -0.55 8.25 8.00 1uepA15 ILE 76 HA -0.07 0.01 0.38 -0.75 4.18 3.73 1uepA15 ILE 76 HB -0.05 0.07 0.12 -0.04 1.89 1.99 1uepA15 ILE 76 HG12 -0.62 0.15 -0.17 -0.04 1.49 0.80 1uepA15 ILE 76 HG13 -0.24 -0.03 -0.09 -0.04 1.21 0.81 1uepA15 ILE 76 HG23 -0.01 0.00 -0.08 -0.04 0.93 0.80 1uepA15 ILE 76 HD13 -0.26 -0.00 -0.04 -0.04 0.88 0.54 1uepA15 ASP 77 H -0.01 0.63 -0.21 -0.55 8.40 8.27 1uepA15 ASP 77 HA 0.07 0.03 0.44 -0.75 4.63 4.41 1uepA15 ASP 77 HB2 -0.08 0.15 0.17 -0.04 2.71 2.90 1uepA15 ASP 77 HB3 -0.06 -0.02 -0.05 -0.04 2.70 2.54 1uepA15 LEU 78 H -0.04 0.42 -0.19 -0.55 8.37 8.02 1uepA15 LEU 78 HA 0.04 0.03 0.40 -0.75 4.35 4.06 1uepA15 LEU 78 HB2 0.01 0.06 0.22 -0.04 1.64 1.89 1uepA15 LEU 78 HB3 0.02 -0.07 -0.06 -0.04 1.64 1.49 1uepA15 LEU 78 HG -0.34 0.14 0.04 -0.04 1.64 1.44 1uepA15 LEU 78 HD13 0.12 0.01 -0.09 -0.04 0.93 0.93 1uepA15 LEU 78 HD23 -0.10 -0.01 -0.00 -0.04 0.89 0.73 1uepA15 MET 79 H 0.04 0.81 0.02 -0.55 8.47 8.79 1uepA15 MET 79 HA 0.07 -0.05 0.42 -0.75 4.52 4.20 1uepA15 MET 79 HB2 0.00 0.17 0.08 -0.04 2.15 2.36 1uepA15 MET 79 HB3 0.05 -0.00 -0.03 -0.04 2.03 2.01 1uepA15 MET 79 HG2 0.05 0.17 -0.04 -0.04 2.63 2.76 1uepA15 MET 79 HG3 0.02 -0.03 -0.08 -0.04 2.56 2.43 1uepA15 MET 79 HE3 -0.12 0.00 -0.07 -0.04 2.10 1.87 1uepA15 HIS 80 H 0.12 0.35 -0.57 -0.55 8.41 7.76 1uepA15 HIS 80 HA 0.01 0.04 0.45 -0.75 4.63 4.37 1uepA15 HIS 80 HB2 -0.02 0.20 0.16 -0.04 3.26 3.57 1uepA15 HIS 80 HB3 -0.04 0.09 0.05 -0.04 3.20 3.26 1uepA15 HIS 80 HD2 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1uepA15 HIS 80 HE1 -0.04 -0.01 0.01 -0.04 7.75 7.67 1uepA15 HIS 81 H 0.16 0.36 -0.34 -0.55 8.41 8.05 1uepA15 HIS 81 HA 0.03 0.08 0.75 -0.75 4.63 4.73 1uepA15 HIS 81 HB2 -0.00 0.09 0.22 -0.04 3.26 3.53 1uepA15 HIS 81 HB3 0.00 -0.03 0.09 -0.04 3.20 3.23 1uepA15 HIS 81 HD2 -0.04 0.03 -0.02 -0.04 6.97 6.88 1uepA15 HIS 81 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.69 1uepA15 ALA 82 H 0.14 0.64 0.17 -0.55 8.40 8.81 1uepA15 ALA 82 HA 0.10 -0.03 0.44 -0.75 4.34 4.09 1uepA15 ALA 82 HB3 0.05 0.03 0.20 -0.04 1.41 1.66 1uepA15 ALA 83 H 0.18 0.54 -0.26 -0.55 8.40 8.31 1uepA15 ALA 83 HA 0.15 -0.04 0.26 -0.75 4.34 3.95 1uepA15 ALA 83 HB3 0.10 0.07 0.06 -0.04 1.41 1.60 1uepA15 ARG 84 H 0.06 0.44 -0.46 -0.55 8.46 7.95 1uepA15 ARG 84 HA 0.01 0.03 0.55 -0.75 4.34 4.18 1uepA15 ARG 84 HB2 0.03 0.11 0.16 -0.04 1.90 2.16 1uepA15 ARG 84 HB3 0.00 -0.07 0.07 -0.04 1.80 1.76 1uepA15 ARG 84 HG2 -0.08 -0.08 0.07 -0.04 1.67 1.54 1uepA15 ARG 84 HG3 -0.05 -0.02 0.06 -0.04 1.67 1.61 1uepA15 ARG 84 HD2 -0.15 0.15 0.33 -0.04 3.22 3.51 1uepA15 ARG 84 HD3 -0.38 -0.10 0.15 -0.04 3.22 2.85 1uepA15 ASN 85 H 0.08 0.38 -0.08 -0.55 8.53 8.37 1uepA15 ASN 85 HA 0.05 0.02 0.37 -0.75 4.76 4.45 1uepA15 ASN 85 HB2 0.08 0.15 0.20 -0.04 2.88 3.26 1uepA15 ASN 85 HB3 0.06 -0.09 0.07 -0.04 2.79 2.79 1uepA15 ASN 85 HD21 0.05 -0.05 0.01 -0.04 7.03 7.00 1uepA15 ASN 85 HD22 0.05 -0.02 -0.01 -0.04 7.74 7.72 1uepA15 GLY 86 H 0.08 0.34 -0.44 -0.55 8.43 7.86 1uepA15 GLY 86 HA2 0.05 0.10 0.34 -0.51 4.01 4.00 1uepA15 GLY 86 HA3 0.06 0.07 0.50 -0.51 4.01 4.13 1uepA15 GLN 87 H 0.13 0.29 -0.26 -0.55 8.47 8.09 1uepA15 GLN 87 HA 0.23 -0.01 0.52 -0.75 4.36 4.34 1uepA15 GLN 87 HB2 -0.08 0.04 0.18 -0.04 2.15 2.25 1uepA15 GLN 87 HB3 0.10 0.06 -0.06 -0.04 2.02 2.08 1uepA15 GLN 87 HG2 0.06 0.10 -0.17 -0.04 2.40 2.34 1uepA15 GLN 87 HG3 -0.04 -0.11 -0.15 -0.04 2.39 2.05 1uepA15 GLN 87 HE21 0.10 0.10 -0.08 -0.04 6.97 7.05 1uepA15 GLN 87 HE22 0.12 -0.03 -0.04 -0.04 7.69 7.70 1uepA15 VAL 88 H -0.17 0.56 0.12 -0.55 8.24 8.20 1uepA15 VAL 88 HA -0.16 0.04 0.11 -0.75 4.13 3.36 1uepA15 VAL 88 HB -0.64 0.19 0.10 -0.04 2.12 1.72 1uepA15 VAL 88 HG13 -1.06 -0.02 -0.17 -0.04 0.97 -0.32 1uepA15 VAL 88 HG23 -0.18 0.01 -0.03 -0.04 0.95 0.71 1uepA15 ASN 89 H -0.16 0.12 0.13 -0.55 8.53 8.08 1uepA15 ASN 89 HA -0.24 0.20 0.89 -0.75 4.76 4.86 1uepA15 ASN 89 HB2 -0.13 0.05 0.01 -0.04 2.88 2.78 1uepA15 ASN 89 HB3 -0.06 -0.14 -0.12 -0.04 2.79 2.43 1uepA15 ASN 89 HD21 0.04 0.02 -0.06 -0.04 7.03 6.99 1uepA15 ASN 89 HD22 0.12 0.03 -0.06 -0.04 7.74 7.79 1uepA15 LEU 90 H -0.07 0.86 0.35 -0.55 8.37 8.96 1uepA15 LEU 90 HA -0.06 0.20 0.92 -0.75 4.35 4.65 1uepA15 LEU 90 HB2 -0.16 -0.05 0.01 -0.04 1.64 1.41 1uepA15 LEU 90 HB3 -0.23 0.02 -0.05 -0.04 1.64 1.33 1uepA15 LEU 90 HG -0.18 -0.04 -0.71 -0.04 1.64 0.67 1uepA15 LEU 90 HD13 -0.28 -0.02 -0.17 -0.04 0.93 0.42 1uepA15 LEU 90 HD23 -0.20 0.01 -0.10 -0.04 0.89 0.56 1uepA15 THR 91 H 0.04 0.59 0.27 -0.55 8.28 8.63 1uepA15 THR 91 HA 0.01 0.37 1.19 -0.75 4.39 5.21 1uepA15 THR 91 HB 0.30 -0.18 0.23 -0.04 4.32 4.62 1uepA15 THR 91 HG23 0.12 0.04 -0.09 -0.04 1.22 1.25 1uepA15 VAL 92 H -0.01 0.35 0.19 -0.55 8.24 8.22 1uepA15 VAL 92 HA -0.02 0.16 1.02 -0.75 4.13 4.54 1uepA15 VAL 92 HB -0.03 0.07 -0.14 -0.04 2.12 1.98 1uepA15 VAL 92 HG13 -0.10 -0.03 -0.22 -0.04 0.97 0.58 1uepA15 VAL 92 HG23 -0.03 -0.00 -0.15 -0.04 0.95 0.73 1uepA15 ARG 93 H -0.02 0.75 0.33 -0.55 8.46 8.98 1uepA15 ARG 93 HA 0.07 0.16 0.71 -0.75 4.34 4.54 1uepA15 ARG 93 HB2 0.19 0.07 -0.12 -0.04 1.90 2.01 1uepA15 ARG 93 HB3 0.08 -0.04 -0.17 -0.04 1.80 1.63 1uepA15 ARG 93 HG2 -0.11 0.03 -0.10 -0.04 1.67 1.44 1uepA15 ARG 93 HG3 -0.22 -0.03 -0.33 -0.04 1.67 1.04 1uepA15 ARG 93 HD2 -1.24 -0.03 -0.18 -0.04 3.22 1.72 1uepA15 ARG 93 HD3 -0.15 -0.00 -0.16 -0.04 3.22 2.87 1uepA15 ARG 94 H 0.11 0.69 0.27 -0.55 8.46 8.98 1uepA15 ARG 94 HA 0.00 0.02 0.66 -0.75 4.34 4.26 1uepA15 ARG 94 HB2 0.04 -0.01 -0.02 -0.04 1.90 1.87 1uepA15 ARG 94 HB3 0.04 0.16 -0.01 -0.04 1.80 1.94 1uepA15 ARG 94 HG2 0.01 0.02 0.11 -0.04 1.67 1.78 1uepA15 ARG 94 HG3 0.00 0.11 0.07 -0.04 1.67 1.81 1uepA15 ARG 94 HD2 0.02 -0.09 -0.02 -0.04 3.22 3.10 1uepA15 ARG 94 HD3 0.03 -0.02 -0.13 -0.04 3.22 3.06 1uepA15 LYS 95 H 0.04 0.11 0.14 -0.55 8.42 8.15 1uepA15 LYS 95 HA 0.16 -0.08 0.54 -0.75 4.32 4.19 1uepA15 LYS 95 HB2 0.04 -0.04 0.14 -0.04 1.87 1.97 1uepA15 LYS 95 HB3 0.05 0.12 -0.10 -0.04 1.79 1.81 1uepA15 LYS 95 HG2 0.14 -0.09 0.07 -0.04 1.46 1.53 1uepA15 LYS 95 HG3 0.06 -0.02 0.05 -0.04 1.46 1.51 1uepA15 LYS 95 HD2 0.05 0.31 0.03 -0.04 1.69 2.04 1uepA15 LYS 95 HD3 0.06 -0.07 0.02 -0.04 1.68 1.65 1uepA15 LYS 95 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 1uepA15 LYS 95 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1uepA15 VAL 96 H 0.07 0.12 0.11 -0.55 8.24 7.98 1uepA15 VAL 96 HA 0.03 0.16 0.78 -0.75 4.13 4.35 1uepA15 VAL 96 HB 0.02 0.09 0.13 -0.04 2.12 2.32 1uepA15 VAL 96 HG13 0.01 -0.02 0.00 -0.04 0.97 0.93 1uepA15 VAL 96 HG23 0.02 -0.02 0.11 -0.04 0.95 1.02 1uepA15 LEU 97 H 0.02 0.33 0.07 -0.55 8.37 8.25 1uepA15 LEU 97 HA 0.02 0.04 0.53 -0.75 4.35 4.18 1uepA15 LEU 97 HB2 0.02 0.02 -0.39 -0.04 1.64 1.25 1uepA15 LEU 97 HB3 0.01 0.03 -0.09 -0.04 1.64 1.55 1uepA15 LEU 97 HG 0.01 -0.01 -0.08 -0.04 1.64 1.52 1uepA15 LEU 97 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.83 1uepA15 LEU 97 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 1uepA15 SER 98 H 0.01 0.12 0.08 -0.55 8.46 8.13 1uepA15 SER 98 HA 0.01 0.09 0.62 -0.75 4.49 4.45 1uepA15 SER 98 HB2 0.01 -0.01 0.16 -0.04 3.95 4.07 1uepA15 SER 98 HB3 0.00 0.03 0.03 -0.04 3.93 3.95 1uepA15 GLY 99 H 0.01 0.20 0.08 -0.55 8.43 8.17 1uepA15 GLY 99 HA2 0.01 0.07 0.45 -0.51 4.01 4.03 1uepA15 GLY 99 HA3 0.00 0.07 0.21 -0.51 4.01 3.78 1uepA15 PRO 100 HA 0.00 0.04 0.48 -0.51 4.44 4.45 1uepA15 PRO 100 HB2 0.00 0.01 -0.03 -0.04 2.28 2.22 1uepA15 PRO 100 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1uepA15 PRO 100 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 1uepA15 PRO 100 HG3 0.00 0.04 0.09 -0.04 2.03 2.13 1uepA15 PRO 100 HD2 0.00 0.11 0.18 -0.04 3.68 3.94 1uepA15 PRO 100 HD3 0.00 0.14 0.19 -0.04 3.65 3.94 1uepA15 SER 101 H 0.00 0.28 0.27 -0.55 8.46 8.46 1uepA15 SER 101 HA 0.00 0.09 0.42 -0.75 4.49 4.24 1uepA15 SER 101 HB2 0.00 0.14 -0.14 -0.04 3.95 3.91 1uepA15 SER 101 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.84 1uepA15 SER 102 H 0.00 0.36 0.21 -0.55 8.46 8.49 1uepA15 SER 102 HA 0.00 0.11 -0.04 -0.75 4.49 3.82 1uepA15 SER 102 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 1uepA15 SER 102 HB3 0.00 -0.18 0.22 -0.04 3.93 3.93 1uepA15 GLY 103 H 0.00 0.08 0.05 -0.55 8.43 8.02 1uepA15 GLY 103 HA2 0.00 0.08 0.24 -0.51 4.01 3.82 1uepA15 GLY 103 HA3 0.00 0.20 0.06 -0.51 4.01 3.76