============================================================================= 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 -11.935 -4.350 10.541 -99.200 -91.000 HIS 14 0.900 7.833 -7.102 1.677 -99.200 -91.000 PHE 22 1.000 5.867 -2.199 -5.446 -99.200 -91.000 PHE 24 1.000 -1.159 -2.954 -5.442 -99.200 -91.000 HIS 54 0.900 -7.251 -14.061 -2.958 -99.200 -91.000 TYR 61 0.840 -2.341 0.608 8.573 -99.200 -91.000 HIS 72 0.900 -6.637 6.232 -8.045 -99.200 -91.000 TYR 74 0.840 -2.683 9.823 1.811 -99.200 -91.000 HIS 80 0.900 5.025 8.019 -9.007 -99.200 -91.000 HIS 81 0.900 8.376 8.822 -0.857 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uepA3 GLY 1 HA2 0.04 -0.01 0.10 -0.51 4.01 3.63 1uepA3 GLY 1 HA3 0.06 -0.10 0.16 -0.51 4.01 3.62 1uepA3 SER 2 H 0.05 0.05 0.07 -0.55 8.46 8.08 1uepA3 SER 2 HA 0.12 0.18 0.83 -0.75 4.49 4.87 1uepA3 SER 2 HB2 0.04 -0.06 0.19 -0.04 3.95 4.07 1uepA3 SER 2 HB3 0.05 -0.00 0.04 -0.04 3.93 3.98 1uepA3 SER 3 H 0.03 0.20 0.20 -0.55 8.46 8.34 1uepA3 SER 3 HA 0.02 0.19 0.46 -0.75 4.49 4.40 1uepA3 SER 3 HB2 0.00 -0.02 -0.03 -0.04 3.95 3.86 1uepA3 SER 3 HB3 -0.01 -0.08 0.06 -0.04 3.93 3.86 1uepA3 GLY 4 H -0.07 0.16 -0.11 -0.55 8.43 7.87 1uepA3 GLY 4 HA2 -0.06 0.05 0.37 -0.51 4.01 3.85 1uepA3 GLY 4 HA3 -0.11 0.11 0.36 -0.51 4.01 3.86 1uepA3 SER 5 H -0.06 0.16 0.07 -0.55 8.46 8.08 1uepA3 SER 5 HA -0.10 0.11 0.65 -0.75 4.49 4.40 1uepA3 SER 5 HB2 -0.04 0.03 0.23 -0.04 3.95 4.13 1uepA3 SER 5 HB3 -0.04 0.06 0.13 -0.04 3.93 4.04 1uepA3 SER 6 H -0.17 0.33 0.10 -0.55 8.46 8.17 1uepA3 SER 6 HA -0.06 0.17 0.75 -0.75 4.49 4.59 1uepA3 SER 6 HB2 -0.14 -0.03 0.05 -0.04 3.95 3.79 1uepA3 SER 6 HB3 -0.06 0.02 0.01 -0.04 3.93 3.86 1uepA3 GLY 7 H -0.16 0.13 0.18 -0.55 8.43 8.03 1uepA3 GLY 7 HA2 -0.00 0.24 0.81 -0.51 4.01 4.55 1uepA3 GLY 7 HA3 0.01 0.03 0.29 -0.51 4.01 3.82 1uepA3 TYR 8 H -0.28 0.18 0.18 -0.55 8.29 7.82 1uepA3 TYR 8 HA 0.00 0.16 0.44 -0.75 4.56 4.41 1uepA3 TYR 8 HB2 0.00 0.05 -0.45 -0.04 3.06 2.62 1uepA3 TYR 8 HB3 0.00 -0.03 -0.12 -0.04 2.98 2.79 1uepA3 TYR 8 HD2 0.00 -0.00 -0.38 -0.04 7.15 6.73 1uepA3 TYR 8 HE2 0.01 0.02 -0.13 -0.04 6.85 6.71 1uepA3 LYS 9 H 0.14 0.52 0.13 -0.55 8.42 8.65 1uepA3 LYS 9 HA 0.02 0.09 0.84 -0.75 4.32 4.52 1uepA3 LYS 9 HB2 0.04 -0.00 0.03 -0.04 1.87 1.90 1uepA3 LYS 9 HB3 0.05 0.01 -0.07 -0.04 1.79 1.74 1uepA3 LYS 9 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.37 1uepA3 LYS 9 HG3 0.02 0.00 -0.03 -0.04 1.46 1.40 1uepA3 LYS 9 HD2 0.02 -0.03 0.12 -0.04 1.69 1.76 1uepA3 LYS 9 HD3 0.00 -0.05 0.03 -0.04 1.68 1.62 1uepA3 LYS 9 HE2 0.02 -0.06 -0.02 -0.04 2.99 2.89 1uepA3 LYS 9 HE3 0.03 -0.01 -0.15 -0.04 2.99 2.81 1uepA3 GLU 10 H 0.08 0.15 0.13 -0.55 8.60 8.42 1uepA3 GLU 10 HA 0.14 0.20 0.99 -0.75 4.29 4.86 1uepA3 GLU 10 HB2 0.12 -0.05 0.12 -0.04 2.09 2.24 1uepA3 GLU 10 HB3 0.11 -0.01 -0.04 -0.04 1.99 2.00 1uepA3 GLU 10 HG2 0.16 0.08 -0.09 -0.04 2.34 2.45 1uepA3 GLU 10 HG3 0.28 -0.05 -0.08 -0.04 2.34 2.44 1uepA3 LEU 11 H 0.06 0.69 0.25 -0.55 8.37 8.83 1uepA3 LEU 11 HA 0.03 0.13 0.76 -0.75 4.35 4.51 1uepA3 LEU 11 HB2 0.03 -0.04 -0.07 -0.04 1.64 1.52 1uepA3 LEU 11 HB3 0.02 0.04 -0.04 -0.04 1.64 1.62 1uepA3 LEU 11 HG 0.04 0.03 -0.10 -0.04 1.64 1.57 1uepA3 LEU 11 HD13 0.03 0.02 -0.02 -0.04 0.93 0.92 1uepA3 LEU 11 HD23 0.05 -0.01 -0.44 -0.04 0.89 0.45 1uepA3 ASP 12 H 0.01 0.25 0.15 -0.55 8.40 8.26 1uepA3 ASP 12 HA 0.01 0.18 1.04 -0.75 4.63 5.10 1uepA3 ASP 12 HB2 0.00 -0.03 -0.12 -0.04 2.71 2.52 1uepA3 ASP 12 HB3 0.01 0.02 -0.25 -0.04 2.70 2.45 1uepA3 VAL 13 H -0.03 0.69 0.21 -0.55 8.24 8.56 1uepA3 VAL 13 HA -0.00 0.18 0.86 -0.75 4.13 4.41 1uepA3 VAL 13 HB -0.11 -0.01 0.14 -0.04 2.12 2.09 1uepA3 VAL 13 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.72 1uepA3 VAL 13 HG23 -0.05 0.03 -0.31 -0.04 0.95 0.57 1uepA3 HIS 14 H 0.10 0.24 0.13 -0.55 8.41 8.33 1uepA3 HIS 14 HA -0.03 0.16 0.94 -0.75 4.63 4.94 1uepA3 HIS 14 HB2 -0.01 -0.01 0.07 -0.04 3.26 3.27 1uepA3 HIS 14 HB3 -0.00 0.02 0.14 -0.04 3.20 3.31 1uepA3 HIS 14 HD2 0.03 -0.06 -0.23 -0.04 6.97 6.67 1uepA3 HIS 14 HE1 0.02 0.03 -0.13 -0.04 7.75 7.63 1uepA3 LEU 15 H -0.44 0.75 0.30 -0.55 8.37 8.44 1uepA3 LEU 15 HA 0.01 0.12 0.84 -0.75 4.35 4.57 1uepA3 LEU 15 HB2 -0.05 -0.01 0.04 -0.04 1.64 1.58 1uepA3 LEU 15 HB3 0.25 -0.04 -0.04 -0.04 1.64 1.77 1uepA3 LEU 15 HG -0.04 0.02 -0.40 -0.04 1.64 1.17 1uepA3 LEU 15 HD13 0.12 -0.06 -0.14 -0.04 0.93 0.81 1uepA3 LEU 15 HD23 0.06 0.03 0.04 -0.04 0.89 0.97 1uepA3 ARG 16 H 0.08 0.15 0.10 -0.55 8.46 8.24 1uepA3 ARG 16 HA 0.10 0.19 0.62 -0.75 4.34 4.50 1uepA3 ARG 16 HB2 0.10 0.10 0.02 -0.04 1.90 2.07 1uepA3 ARG 16 HB3 0.17 0.06 0.08 -0.04 1.80 2.06 1uepA3 ARG 16 HG2 0.08 -0.14 0.08 -0.04 1.67 1.65 1uepA3 ARG 16 HG3 0.06 -0.05 -0.07 -0.04 1.67 1.56 1uepA3 ARG 16 HD2 0.13 0.04 0.05 -0.04 3.22 3.40 1uepA3 ARG 16 HD3 0.07 0.00 0.04 -0.04 3.22 3.30 1uepA3 ARG 17 H 0.10 0.70 0.15 -0.55 8.46 8.86 1uepA3 ARG 17 HA -0.20 -0.12 0.80 -0.75 4.34 4.06 1uepA3 ARG 17 HB2 -0.37 -0.03 -0.22 -0.04 1.90 1.24 1uepA3 ARG 17 HB3 -0.04 0.13 0.11 -0.04 1.80 1.96 1uepA3 ARG 17 HG2 -0.21 0.01 -0.14 -0.04 1.67 1.30 1uepA3 ARG 17 HG3 -0.58 -0.08 -0.04 -0.04 1.67 0.93 1uepA3 ARG 17 HD2 -0.27 -0.07 0.05 -0.04 3.22 2.89 1uepA3 ARG 17 HD3 -0.09 0.14 0.13 -0.04 3.22 3.36 1uepA3 MET 18 H -0.03 -0.18 -0.06 -0.55 8.47 7.65 1uepA3 MET 18 HA -0.03 0.26 0.66 -0.75 4.52 4.65 1uepA3 MET 18 HB2 0.02 -0.09 -0.03 -0.04 2.15 2.01 1uepA3 MET 18 HB3 0.00 0.02 0.11 -0.04 2.03 2.12 1uepA3 MET 18 HG2 0.01 0.09 0.14 -0.04 2.63 2.83 1uepA3 MET 18 HG3 0.03 0.02 -0.34 -0.04 2.56 2.23 1uepA3 MET 18 HE3 0.06 0.00 -0.01 -0.04 2.10 2.10 1uepA3 GLU 19 H -0.04 -0.25 -0.00 -0.55 8.60 7.76 1uepA3 GLU 19 HA -0.03 0.29 0.80 -0.75 4.29 4.60 1uepA3 GLU 19 HB2 -0.01 -0.12 0.15 -0.04 2.09 2.07 1uepA3 GLU 19 HB3 -0.01 0.04 0.14 -0.04 1.99 2.12 1uepA3 GLU 19 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.30 1uepA3 GLU 19 HG3 -0.01 0.14 -0.00 -0.04 2.34 2.43 1uepA3 SER 20 H -0.03 0.08 0.15 -0.55 8.46 8.12 1uepA3 SER 20 HA -0.06 0.21 0.38 -0.75 4.49 4.27 1uepA3 SER 20 HB2 -0.01 -0.20 0.14 -0.04 3.95 3.84 1uepA3 SER 20 HB3 -0.03 0.08 0.03 -0.04 3.93 3.97 1uepA3 GLY 21 H -0.10 -0.13 -0.14 -0.55 8.43 7.51 1uepA3 GLY 21 HA2 -0.49 0.03 0.32 -0.51 4.01 3.36 1uepA3 GLY 21 HA3 -0.42 0.21 0.32 -0.51 4.01 3.62 1uepA3 PHE 22 H 0.07 0.08 0.01 -0.55 8.34 7.95 1uepA3 PHE 22 HA 0.12 -0.05 0.23 -0.75 4.62 4.16 1uepA3 PHE 22 HB2 -0.02 0.08 0.14 -0.04 3.15 3.31 1uepA3 PHE 22 HB3 0.32 -0.03 -0.04 -0.04 3.06 3.27 1uepA3 PHE 22 HD2 -0.02 0.01 -0.19 -0.04 7.28 7.04 1uepA3 PHE 22 HE2 -0.03 0.05 -0.35 -0.04 7.38 7.01 1uepA3 PHE 22 HZ -0.01 0.20 -0.65 -0.04 7.32 6.82 1uepA3 GLY 23 H 0.16 -0.04 -0.07 -0.55 8.43 7.93 1uepA3 GLY 23 HA2 0.03 0.29 0.42 -0.51 4.01 4.24 1uepA3 GLY 23 HA3 0.07 -0.18 0.34 -0.51 4.01 3.73 1uepA3 PHE 24 H -0.08 0.77 0.09 -0.55 8.34 8.56 1uepA3 PHE 24 HA 0.03 0.08 0.52 -0.75 4.62 4.50 1uepA3 PHE 24 HB2 0.03 -0.01 -0.03 -0.04 3.15 3.09 1uepA3 PHE 24 HB3 0.03 -0.08 -0.15 -0.04 3.06 2.82 1uepA3 PHE 24 HD2 0.05 0.00 -0.30 -0.04 7.28 6.98 1uepA3 PHE 24 HE2 -0.05 -0.01 -0.14 -0.04 7.38 7.14 1uepA3 PHE 24 HZ -0.06 -0.01 -0.09 -0.04 7.32 7.12 1uepA3 ARG 25 H 0.14 0.42 0.13 -0.55 8.46 8.60 1uepA3 ARG 25 HA -0.07 0.20 0.79 -0.75 4.34 4.50 1uepA3 ARG 25 HB2 0.02 0.05 0.00 -0.04 1.90 1.94 1uepA3 ARG 25 HB3 0.06 -0.13 -0.11 -0.04 1.80 1.58 1uepA3 ARG 25 HG2 0.04 0.04 -0.15 -0.04 1.67 1.56 1uepA3 ARG 25 HG3 0.03 -0.01 0.11 -0.04 1.67 1.76 1uepA3 ARG 25 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1uepA3 ARG 25 HD3 0.02 0.01 -0.10 -0.04 3.22 3.11 1uepA3 ILE 26 H 0.08 0.29 0.18 -0.55 8.25 8.26 1uepA3 ILE 26 HA 0.19 0.01 0.94 -0.75 4.18 4.57 1uepA3 ILE 26 HB 0.29 0.02 -0.03 -0.04 1.89 2.13 1uepA3 ILE 26 HG12 0.14 0.02 -0.35 -0.04 1.49 1.26 1uepA3 ILE 26 HG13 0.02 -0.00 -0.03 -0.04 1.21 1.16 1uepA3 ILE 26 HG23 0.21 0.04 -0.04 -0.04 0.93 1.10 1uepA3 ILE 26 HD13 0.08 0.01 -0.12 -0.04 0.88 0.82 1uepA3 LEU 27 H 0.09 0.61 0.21 -0.55 8.37 8.74 1uepA3 LEU 27 HA -0.08 0.13 0.53 -0.75 4.35 4.18 1uepA3 LEU 27 HB2 0.02 0.07 -0.06 -0.04 1.64 1.63 1uepA3 LEU 27 HB3 -0.02 -0.11 0.17 -0.04 1.64 1.64 1uepA3 LEU 27 HG 0.02 -0.13 -0.47 -0.04 1.64 1.02 1uepA3 LEU 27 HD13 0.01 0.04 0.00 -0.04 0.93 0.94 1uepA3 LEU 27 HD23 -0.06 0.02 0.11 -0.04 0.89 0.91 1uepA3 GLY 28 H -0.04 0.10 0.15 -0.55 8.43 8.09 1uepA3 GLY 28 HA2 -0.01 0.00 0.40 -0.51 4.01 3.89 1uepA3 GLY 28 HA3 0.00 0.13 0.67 -0.51 4.01 4.31 1uepA3 GLY 29 H 0.01 0.66 0.21 -0.55 8.43 8.76 1uepA3 GLY 29 HA2 0.02 0.18 0.24 -0.51 4.01 3.94 1uepA3 GLY 29 HA3 0.07 0.02 0.22 -0.51 4.01 3.81 1uepA3 ASP 30 H 0.00 0.09 -0.16 -0.55 8.40 7.79 1uepA3 ASP 30 HA 0.03 0.07 0.42 -0.75 4.63 4.39 1uepA3 ASP 30 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.67 1uepA3 ASP 30 HB3 -0.00 0.03 0.03 -0.04 2.70 2.72 1uepA3 GLU 31 H 0.01 0.13 -0.33 -0.55 8.60 7.86 1uepA3 GLU 31 HA 0.01 0.17 0.62 -0.75 4.29 4.33 1uepA3 GLU 31 HB2 -0.01 -0.04 -0.11 -0.04 2.09 1.89 1uepA3 GLU 31 HB3 -0.00 0.10 0.02 -0.04 1.99 2.07 1uepA3 GLU 31 HG2 0.00 0.18 -0.13 -0.04 2.34 2.35 1uepA3 GLU 31 HG3 -0.00 -0.11 -0.30 -0.04 2.34 1.88 1uepA3 PRO 32 HA -0.04 0.07 -0.08 -0.51 4.44 3.88 1uepA3 PRO 32 HB2 -0.04 0.21 0.13 -0.04 2.28 2.54 1uepA3 PRO 32 HB3 -0.02 -0.09 0.06 -0.04 2.02 1.92 1uepA3 PRO 32 HG2 -0.01 0.05 0.14 -0.04 2.03 2.17 1uepA3 PRO 32 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 1uepA3 PRO 32 HD2 -0.01 0.10 0.11 -0.04 3.68 3.84 1uepA3 PRO 32 HD3 0.00 0.10 0.16 -0.04 3.65 3.87 1uepA3 GLY 33 H -0.05 0.56 0.16 -0.55 8.43 8.55 1uepA3 GLY 33 HA2 -0.06 -0.14 0.40 -0.51 4.01 3.70 1uepA3 GLY 33 HA3 -0.05 0.13 0.71 -0.51 4.01 4.29 1uepA3 GLN 34 H -0.02 0.45 0.07 -0.55 8.47 8.42 1uepA3 GLN 34 HA -0.02 0.14 0.72 -0.75 4.36 4.45 1uepA3 GLN 34 HB2 -0.01 -0.04 0.17 -0.04 2.15 2.23 1uepA3 GLN 34 HB3 -0.01 -0.02 0.18 -0.04 2.02 2.13 1uepA3 GLN 34 HG2 -0.01 0.08 -0.07 -0.04 2.40 2.35 1uepA3 GLN 34 HG3 -0.01 -0.19 0.05 -0.04 2.39 2.20 1uepA3 GLN 34 HE21 -0.01 0.02 -0.05 -0.04 6.97 6.90 1uepA3 GLN 34 HE22 -0.01 0.01 0.00 -0.04 7.69 7.66 1uepA3 PRO 35 HA -0.04 0.14 0.53 -0.51 4.44 4.56 1uepA3 PRO 35 HB2 -0.02 -0.04 -0.02 -0.04 2.28 2.16 1uepA3 PRO 35 HB3 -0.04 0.08 0.08 -0.04 2.02 2.11 1uepA3 PRO 35 HG2 -0.02 0.03 0.11 -0.04 2.03 2.10 1uepA3 PRO 35 HG3 -0.03 0.11 0.10 -0.04 2.03 2.17 1uepA3 PRO 35 HD2 -0.02 -0.03 0.27 -0.04 3.68 3.87 1uepA3 PRO 35 HD3 -0.02 0.19 0.27 -0.04 3.65 4.05 1uepA3 ILE 36 H -0.03 0.25 0.07 -0.55 8.25 8.00 1uepA3 ILE 36 HA 0.03 0.16 0.88 -0.75 4.18 4.50 1uepA3 ILE 36 HB -0.01 0.03 0.08 -0.04 1.89 1.95 1uepA3 ILE 36 HG12 0.04 -0.07 -0.27 -0.04 1.49 1.15 1uepA3 ILE 36 HG13 -0.01 0.15 -0.30 -0.04 1.21 1.01 1uepA3 ILE 36 HG23 0.07 0.02 -0.10 -0.04 0.93 0.88 1uepA3 ILE 36 HD13 0.01 0.04 -0.29 -0.04 0.88 0.59 1uepA3 LEU 37 H 0.02 0.17 -0.12 -0.55 8.37 7.89 1uepA3 LEU 37 HA 0.01 0.25 0.45 -0.75 4.35 4.30 1uepA3 LEU 37 HB2 0.01 -0.08 -0.12 -0.04 1.64 1.42 1uepA3 LEU 37 HB3 0.01 0.10 -0.08 -0.04 1.64 1.63 1uepA3 LEU 37 HG -0.00 -0.08 -0.13 -0.04 1.64 1.39 1uepA3 LEU 37 HD13 -0.00 0.04 -0.00 -0.04 0.93 0.92 1uepA3 LEU 37 HD23 -0.02 0.00 -0.22 -0.04 0.89 0.62 1uepA3 ILE 38 H 0.02 0.68 0.10 -0.55 8.25 8.51 1uepA3 ILE 38 HA 0.12 0.08 0.58 -0.75 4.18 4.21 1uepA3 ILE 38 HB 0.03 -0.15 0.31 -0.04 1.89 2.04 1uepA3 ILE 38 HG12 -0.02 0.23 0.06 -0.04 1.49 1.72 1uepA3 ILE 38 HG13 -0.07 -0.02 0.04 -0.04 1.21 1.13 1uepA3 ILE 38 HG23 0.10 -0.02 -0.13 -0.04 0.93 0.84 1uepA3 ILE 38 HD13 -0.19 -0.01 -0.05 -0.04 0.88 0.59 1uepA3 GLY 39 H 0.17 0.57 0.21 -0.55 8.43 8.83 1uepA3 GLY 39 HA2 0.05 0.06 0.08 -0.51 4.01 3.70 1uepA3 GLY 39 HA3 0.08 -0.03 -0.28 -0.51 4.01 3.26 1uepA3 ALA 40 H 0.12 0.12 -0.20 -0.55 8.40 7.89 1uepA3 ALA 40 HA 0.06 0.01 0.26 -0.75 4.34 3.92 1uepA3 ALA 40 HB3 0.04 0.06 0.05 -0.04 1.41 1.52 1uepA3 VAL 41 H 0.07 0.15 0.06 -0.55 8.24 7.98 1uepA3 VAL 41 HA 0.14 0.13 0.74 -0.75 4.13 4.38 1uepA3 VAL 41 HB 0.07 0.01 0.05 -0.04 2.12 2.21 1uepA3 VAL 41 HG13 0.05 0.01 -0.29 -0.04 0.97 0.69 1uepA3 VAL 41 HG23 0.03 0.03 -0.22 -0.04 0.95 0.75 1uepA3 ILE 42 H 0.08 0.55 0.20 -0.55 8.25 8.53 1uepA3 ILE 42 HA 0.04 0.16 0.68 -0.75 4.18 4.30 1uepA3 ILE 42 HB 0.05 -0.17 0.15 -0.04 1.89 1.87 1uepA3 ILE 42 HG12 0.06 0.06 -0.34 -0.04 1.49 1.22 1uepA3 ILE 42 HG13 0.02 -0.01 -0.07 -0.04 1.21 1.11 1uepA3 ILE 42 HG23 0.02 -0.00 -0.16 -0.04 0.93 0.75 1uepA3 ILE 42 HD13 0.02 0.04 -0.15 -0.04 0.88 0.74 1uepA3 ALA 43 H 0.03 0.30 0.09 -0.55 8.40 8.28 1uepA3 ALA 43 HA 0.03 0.05 0.18 -0.75 4.34 3.85 1uepA3 ALA 43 HB3 0.03 0.04 0.06 -0.04 1.41 1.49 1uepA3 MET 44 H 0.02 0.06 -0.36 -0.55 8.47 7.64 1uepA3 MET 44 HA 0.01 0.23 0.82 -0.75 4.52 4.84 1uepA3 MET 44 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 1uepA3 MET 44 HB3 0.01 0.04 0.16 -0.04 2.03 2.19 1uepA3 MET 44 HG2 0.01 -0.09 -0.42 -0.04 2.63 2.10 1uepA3 MET 44 HG3 0.01 0.01 -0.05 -0.04 2.56 2.49 1uepA3 MET 44 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.04 1uepA3 GLY 45 H 0.02 0.41 -0.21 -0.55 8.43 8.10 1uepA3 GLY 45 HA2 0.01 0.17 0.53 -0.51 4.01 4.21 1uepA3 GLY 45 HA3 0.02 0.01 0.27 -0.51 4.01 3.80 1uepA3 SER 46 H 0.03 0.17 0.14 -0.55 8.46 8.26 1uepA3 SER 46 HA 0.04 0.15 -0.01 -0.75 4.49 3.92 1uepA3 SER 46 HB2 0.07 -0.16 0.13 -0.04 3.95 3.95 1uepA3 SER 46 HB3 0.08 0.11 0.05 -0.04 3.93 4.13 1uepA3 ALA 47 H 0.07 0.14 -0.11 -0.55 8.40 7.96 1uepA3 ALA 47 HA 0.04 0.12 0.60 -0.75 4.34 4.35 1uepA3 ALA 47 HB3 0.09 -0.01 -0.00 -0.04 1.41 1.44 1uepA3 ASP 48 H 0.03 0.25 0.04 -0.55 8.40 8.17 1uepA3 ASP 48 HA -0.04 0.09 0.31 -0.75 4.63 4.23 1uepA3 ASP 48 HB2 0.02 -0.11 -0.10 -0.04 2.71 2.47 1uepA3 ASP 48 HB3 0.02 0.13 0.11 -0.04 2.70 2.91 1uepA3 ARG 49 H 0.02 0.45 -0.19 -0.55 8.46 8.19 1uepA3 ARG 49 HA 0.01 0.11 0.36 -0.75 4.34 4.06 1uepA3 ARG 49 HB2 0.02 -0.08 -0.27 -0.04 1.90 1.53 1uepA3 ARG 49 HB3 0.02 0.01 -0.00 -0.04 1.80 1.78 1uepA3 ARG 49 HG2 0.01 0.06 -0.06 -0.04 1.67 1.64 1uepA3 ARG 49 HG3 0.02 0.02 -0.08 -0.04 1.67 1.58 1uepA3 ARG 49 HD2 0.01 0.01 -0.44 -0.04 3.22 2.77 1uepA3 ARG 49 HD3 0.01 -0.13 -0.26 -0.04 3.22 2.80 1uepA3 ASP 50 H 0.00 0.32 -0.67 -0.55 8.40 7.50 1uepA3 ASP 50 HA 0.02 0.12 0.82 -0.75 4.63 4.83 1uepA3 ASP 50 HB2 0.03 0.10 0.24 -0.04 2.71 3.03 1uepA3 ASP 50 HB3 -0.01 -0.11 0.16 -0.04 2.70 2.70 1uepA3 GLY 51 H -0.03 0.37 -0.12 -0.55 8.43 8.11 1uepA3 GLY 51 HA2 -0.03 0.09 0.36 -0.51 4.01 3.92 1uepA3 GLY 51 HA3 -0.01 0.06 0.39 -0.51 4.01 3.94 1uepA3 ARG 52 H -0.08 0.00 -0.27 -0.55 8.46 7.57 1uepA3 ARG 52 HA -0.06 0.23 0.83 -0.75 4.34 4.58 1uepA3 ARG 52 HB2 -0.03 0.04 -0.09 -0.04 1.90 1.77 1uepA3 ARG 52 HB3 -0.05 -0.08 -0.13 -0.04 1.80 1.50 1uepA3 ARG 52 HG2 -0.01 -0.02 -0.00 -0.04 1.67 1.59 1uepA3 ARG 52 HG3 -0.01 0.09 -0.11 -0.04 1.67 1.61 1uepA3 ARG 52 HD2 -0.00 -0.02 0.09 -0.04 3.22 3.25 1uepA3 ARG 52 HD3 0.00 0.00 0.06 -0.04 3.22 3.25 1uepA3 LEU 53 H -0.13 0.04 0.05 -0.55 8.37 7.78 1uepA3 LEU 53 HA -0.11 0.09 0.38 -0.75 4.35 3.95 1uepA3 LEU 53 HB2 -0.11 -0.03 0.02 -0.04 1.64 1.48 1uepA3 LEU 53 HB3 -0.10 -0.04 -0.21 -0.04 1.64 1.25 1uepA3 LEU 53 HG -0.20 0.03 -0.04 -0.04 1.64 1.39 1uepA3 LEU 53 HD13 -0.38 -0.02 -0.10 -0.04 0.93 0.38 1uepA3 LEU 53 HD23 -0.16 0.03 -0.01 -0.04 0.89 0.72 1uepA3 HIS 54 H -0.01 0.19 0.13 -0.55 8.41 8.17 1uepA3 HIS 54 HA 0.01 0.16 0.57 -0.75 4.63 4.61 1uepA3 HIS 54 HB2 -0.00 -0.04 -0.06 -0.04 3.26 3.12 1uepA3 HIS 54 HB3 0.00 0.08 -0.02 -0.04 3.20 3.21 1uepA3 HIS 54 HD2 0.01 -0.07 0.08 -0.04 6.97 6.94 1uepA3 HIS 54 HE1 0.01 0.02 -0.09 -0.04 7.75 7.64 1uepA3 PRO 55 HA 0.07 -0.04 0.43 -0.51 4.44 4.38 1uepA3 PRO 55 HB2 0.05 0.15 -0.04 -0.04 2.28 2.40 1uepA3 PRO 55 HB3 0.07 -0.25 0.10 -0.04 2.02 1.90 1uepA3 PRO 55 HG2 0.08 0.11 0.09 -0.04 2.03 2.27 1uepA3 PRO 55 HG3 0.08 0.01 0.08 -0.04 2.03 2.16 1uepA3 PRO 55 HD2 0.24 0.20 0.19 -0.04 3.68 4.26 1uepA3 PRO 55 HD3 0.13 0.11 0.10 -0.04 3.65 3.94 1uepA3 GLY 56 H 0.05 0.33 0.17 -0.55 8.43 8.44 1uepA3 GLY 56 HA2 0.03 0.08 0.30 -0.51 4.01 3.91 1uepA3 GLY 56 HA3 0.02 0.12 0.60 -0.51 4.01 4.24 1uepA3 ASP 57 H 0.03 0.22 -0.22 -0.55 8.40 7.89 1uepA3 ASP 57 HA 0.01 0.11 0.40 -0.75 4.63 4.40 1uepA3 ASP 57 HB2 0.00 -0.03 0.13 -0.04 2.71 2.77 1uepA3 ASP 57 HB3 0.00 0.02 -0.01 -0.04 2.70 2.67 1uepA3 GLU 58 H -0.02 0.32 0.29 -0.55 8.60 8.64 1uepA3 GLU 58 HA -0.02 0.07 0.50 -0.75 4.29 4.08 1uepA3 GLU 58 HB2 -0.05 -0.00 0.20 -0.04 2.09 2.19 1uepA3 GLU 58 HB3 -0.08 0.09 0.22 -0.04 1.99 2.17 1uepA3 GLU 58 HG2 -0.09 0.11 -0.02 -0.04 2.34 2.30 1uepA3 GLU 58 HG3 -0.05 -0.14 -0.04 -0.04 2.34 2.07 1uepA3 LEU 59 H -0.02 0.65 0.34 -0.55 8.37 8.79 1uepA3 LEU 59 HA -0.04 0.02 0.61 -0.75 4.35 4.19 1uepA3 LEU 59 HB2 0.00 0.16 0.12 -0.04 1.64 1.88 1uepA3 LEU 59 HB3 -0.02 -0.04 -0.15 -0.04 1.64 1.38 1uepA3 LEU 59 HG -0.04 -0.01 -0.07 -0.04 1.64 1.49 1uepA3 LEU 59 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.82 1uepA3 LEU 59 HD23 -0.07 0.02 -0.12 -0.04 0.89 0.68 1uepA3 VAL 60 H -0.03 0.55 0.41 -0.55 8.24 8.62 1uepA3 VAL 60 HA -0.20 0.11 0.83 -0.75 4.13 4.12 1uepA3 VAL 60 HB 0.05 -0.02 0.05 -0.04 2.12 2.16 1uepA3 VAL 60 HG13 -0.35 0.00 -0.04 -0.04 0.97 0.54 1uepA3 VAL 60 HG23 -0.02 0.01 -0.37 -0.04 0.95 0.53 1uepA3 TYR 61 H 0.08 0.46 0.40 -0.55 8.29 8.68 1uepA3 TYR 61 HA 0.02 0.25 0.93 -0.75 4.56 4.99 1uepA3 TYR 61 HB2 -0.00 -0.10 -0.00 -0.04 3.06 2.91 1uepA3 TYR 61 HB3 0.01 -0.06 -0.24 -0.04 2.98 2.64 1uepA3 TYR 61 HD2 0.01 -0.03 -0.31 -0.04 7.15 6.79 1uepA3 TYR 61 HE2 0.02 0.06 -0.04 -0.04 6.85 6.85 1uepA3 VAL 62 H 0.15 0.71 0.27 -0.55 8.24 8.82 1uepA3 VAL 62 HA 0.03 0.26 0.96 -0.75 4.13 4.62 1uepA3 VAL 62 HB 0.09 0.04 0.15 -0.04 2.12 2.36 1uepA3 VAL 62 HG13 0.05 0.00 -0.06 -0.04 0.97 0.92 1uepA3 VAL 62 HG23 0.06 -0.00 -0.16 -0.04 0.95 0.80 1uepA3 ASP 63 H -0.01 0.64 0.31 -0.55 8.40 8.80 1uepA3 ASP 63 HA -0.01 -0.06 0.39 -0.75 4.63 4.20 1uepA3 ASP 63 HB2 -0.01 -0.05 -0.05 -0.04 2.71 2.56 1uepA3 ASP 63 HB3 0.02 0.12 -0.00 -0.04 2.70 2.80 1uepA3 GLY 64 H 0.07 -0.02 -0.76 -0.55 8.43 7.18 1uepA3 GLY 64 HA2 -0.00 -0.02 0.20 -0.51 4.01 3.68 1uepA3 GLY 64 HA3 0.02 0.19 0.72 -0.51 4.01 4.43 1uepA3 ILE 65 H 0.11 0.48 0.07 -0.55 8.25 8.36 1uepA3 ILE 65 HA 0.17 0.24 0.73 -0.75 4.18 4.56 1uepA3 ILE 65 HB 0.15 0.01 0.12 -0.04 1.89 2.12 1uepA3 ILE 65 HG12 0.04 -0.00 -0.05 -0.04 1.49 1.43 1uepA3 ILE 65 HG13 0.06 0.06 -0.16 -0.04 1.21 1.13 1uepA3 ILE 65 HG23 0.24 0.02 -0.11 -0.04 0.93 1.04 1uepA3 ILE 65 HD13 0.01 0.01 -0.16 -0.04 0.88 0.70 1uepA3 PRO 66 HA -0.37 0.16 0.78 -0.51 4.44 4.49 1uepA3 PRO 66 HB2 -0.23 0.07 0.13 -0.04 2.28 2.21 1uepA3 PRO 66 HB3 -0.65 0.05 0.12 -0.04 2.02 1.49 1uepA3 PRO 66 HG2 0.00 0.05 0.16 -0.04 2.03 2.20 1uepA3 PRO 66 HG3 0.15 0.05 0.12 -0.04 2.03 2.31 1uepA3 PRO 66 HD2 0.12 0.08 0.25 -0.04 3.68 4.09 1uepA3 PRO 66 HD3 0.28 0.24 0.26 -0.04 3.65 4.38 1uepA3 VAL 67 H -0.12 0.43 0.34 -0.55 8.24 8.35 1uepA3 VAL 67 HA -0.17 0.06 0.50 -0.75 4.13 3.76 1uepA3 VAL 67 HB 0.01 -0.05 -0.00 -0.04 2.12 2.04 1uepA3 VAL 67 HG13 0.13 0.00 -0.05 -0.04 0.97 1.02 1uepA3 VAL 67 HG23 -0.04 0.01 -0.36 -0.04 0.95 0.53 1uepA3 ALA 68 H -0.22 0.13 -0.35 -0.55 8.40 7.41 1uepA3 ALA 68 HA -0.13 0.02 0.49 -0.75 4.34 3.96 1uepA3 ALA 68 HB3 -0.18 0.03 0.12 -0.04 1.41 1.33 1uepA3 GLY 69 H -0.11 0.17 0.27 -0.55 8.43 8.22 1uepA3 GLY 69 HA2 -0.08 0.00 0.31 -0.51 4.01 3.72 1uepA3 GLY 69 HA3 -0.11 0.16 0.61 -0.51 4.01 4.16 1uepA3 LYS 70 H -0.20 0.52 -0.18 -0.55 8.42 8.01 1uepA3 LYS 70 HA -0.21 0.13 0.72 -0.75 4.32 4.20 1uepA3 LYS 70 HB2 -0.36 0.09 0.08 -0.04 1.87 1.64 1uepA3 LYS 70 HB3 -0.71 -0.18 0.15 -0.04 1.79 1.02 1uepA3 LYS 70 HG2 -0.49 0.11 -0.36 -0.04 1.46 0.68 1uepA3 LYS 70 HG3 -1.74 -0.01 -0.05 -0.04 1.46 -0.38 1uepA3 LYS 70 HD2 -0.64 -0.08 -0.08 -0.04 1.69 0.85 1uepA3 LYS 70 HD3 -0.33 0.01 -0.53 -0.04 1.68 0.79 1uepA3 LYS 70 HE2 -0.31 0.22 -0.06 -0.04 2.99 2.81 1uepA3 LYS 70 HE3 -0.51 -0.07 -0.05 -0.04 2.99 2.31 1uepA3 THR 71 H 0.01 0.06 0.14 -0.55 8.28 7.94 1uepA3 THR 71 HA 0.03 0.32 0.78 -0.75 4.39 4.77 1uepA3 THR 71 HB 0.09 -0.01 0.10 -0.04 4.32 4.46 1uepA3 THR 71 HG23 0.02 0.03 -0.38 -0.04 1.22 0.85 1uepA3 HIS 72 H 0.16 0.70 0.22 -0.55 8.41 8.95 1uepA3 HIS 72 HA 0.06 0.08 0.38 -0.75 4.63 4.39 1uepA3 HIS 72 HB2 0.03 0.30 0.04 -0.04 3.26 3.59 1uepA3 HIS 72 HB3 0.03 -0.06 0.12 -0.04 3.20 3.25 1uepA3 HIS 72 HD2 0.04 -0.02 -0.19 -0.04 6.97 6.76 1uepA3 HIS 72 HE1 0.02 0.01 -0.04 -0.04 7.75 7.70 1uepA3 ARG 73 H 0.13 0.20 -0.07 -0.55 8.46 8.16 1uepA3 ARG 73 HA -0.12 0.06 0.28 -0.75 4.34 3.80 1uepA3 ARG 73 HB2 0.07 -0.01 0.04 -0.04 1.90 1.96 1uepA3 ARG 73 HB3 0.02 0.06 -0.01 -0.04 1.80 1.83 1uepA3 ARG 73 HG2 0.15 -0.05 0.06 -0.04 1.67 1.79 1uepA3 ARG 73 HG3 0.08 0.06 0.04 -0.04 1.67 1.81 1uepA3 ARG 73 HD2 0.03 0.03 0.01 -0.04 3.22 3.25 1uepA3 ARG 73 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1uepA3 TYR 74 H 0.15 0.10 -0.48 -0.55 8.29 7.51 1uepA3 TYR 74 HA -0.00 0.06 0.38 -0.75 4.56 4.24 1uepA3 TYR 74 HB2 0.00 -0.14 0.13 -0.04 3.06 3.01 1uepA3 TYR 74 HB3 -0.00 0.25 0.12 -0.04 2.98 3.31 1uepA3 TYR 74 HD2 0.00 -0.02 -0.14 -0.04 7.15 6.95 1uepA3 TYR 74 HE2 0.01 0.01 -0.12 -0.04 6.85 6.71 1uepA3 VAL 75 H 0.13 0.46 -0.13 -0.55 8.24 8.14 1uepA3 VAL 75 HA 0.11 0.03 0.43 -0.75 4.13 3.95 1uepA3 VAL 75 HB 0.03 0.10 0.07 -0.04 2.12 2.28 1uepA3 VAL 75 HG13 0.11 -0.02 -0.03 -0.04 0.97 0.98 1uepA3 VAL 75 HG23 0.13 0.05 0.01 -0.04 0.95 1.09 1uepA3 ILE 76 H -0.11 0.42 -0.15 -0.55 8.25 7.86 1uepA3 ILE 76 HA -0.02 0.02 0.45 -0.75 4.18 3.87 1uepA3 ILE 76 HB -0.11 0.11 0.11 -0.04 1.89 1.95 1uepA3 ILE 76 HG12 -0.64 0.11 -0.21 -0.04 1.49 0.71 1uepA3 ILE 76 HG13 -0.40 -0.01 -0.06 -0.04 1.21 0.70 1uepA3 ILE 76 HG23 0.02 0.00 -0.03 -0.04 0.93 0.88 1uepA3 ILE 76 HD13 -0.19 -0.01 -0.08 -0.04 0.88 0.56 1uepA3 ASP 77 H -0.05 0.46 -0.23 -0.55 8.40 8.03 1uepA3 ASP 77 HA -0.03 0.04 0.47 -0.75 4.63 4.35 1uepA3 ASP 77 HB2 -0.11 0.08 0.16 -0.04 2.71 2.80 1uepA3 ASP 77 HB3 -0.14 0.06 0.03 -0.04 2.70 2.62 1uepA3 LEU 78 H -0.03 0.29 -0.26 -0.55 8.37 7.82 1uepA3 LEU 78 HA 0.07 0.04 0.51 -0.75 4.35 4.21 1uepA3 LEU 78 HB2 0.04 0.08 0.23 -0.04 1.64 1.96 1uepA3 LEU 78 HB3 0.05 -0.07 -0.09 -0.04 1.64 1.48 1uepA3 LEU 78 HG 0.08 0.05 0.04 -0.04 1.64 1.77 1uepA3 LEU 78 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 1uepA3 LEU 78 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 1uepA3 MET 79 H 0.05 0.75 0.04 -0.55 8.47 8.77 1uepA3 MET 79 HA 0.06 -0.04 0.41 -0.75 4.52 4.20 1uepA3 MET 79 HB2 0.02 0.10 0.13 -0.04 2.15 2.36 1uepA3 MET 79 HB3 0.03 0.00 0.03 -0.04 2.03 2.06 1uepA3 MET 79 HG2 0.04 0.19 0.02 -0.04 2.63 2.84 1uepA3 MET 79 HG3 -0.03 -0.01 -0.03 -0.04 2.56 2.45 1uepA3 MET 79 HE3 -0.05 0.01 -0.02 -0.04 2.10 1.99 1uepA3 HIS 80 H 0.16 0.42 -0.36 -0.55 8.41 8.09 1uepA3 HIS 80 HA 0.01 0.02 0.49 -0.75 4.63 4.39 1uepA3 HIS 80 HB2 -0.04 0.16 0.18 -0.04 3.26 3.52 1uepA3 HIS 80 HB3 -0.08 -0.02 -0.03 -0.04 3.20 3.03 1uepA3 HIS 80 HD2 -0.03 0.16 0.01 -0.04 6.97 7.06 1uepA3 HIS 80 HE1 -0.03 -0.02 -0.00 -0.04 7.75 7.65 1uepA3 HIS 81 H 0.17 0.38 -0.17 -0.55 8.41 8.24 1uepA3 HIS 81 HA 0.06 0.04 0.59 -0.75 4.63 4.56 1uepA3 HIS 81 HB2 0.02 0.11 0.25 -0.04 3.26 3.60 1uepA3 HIS 81 HB3 0.02 -0.02 0.04 -0.04 3.20 3.21 1uepA3 HIS 81 HD2 -0.02 0.02 0.00 -0.04 6.97 6.93 1uepA3 HIS 81 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 1uepA3 ALA 82 H 0.15 0.74 0.08 -0.55 8.40 8.82 1uepA3 ALA 82 HA 0.10 0.00 0.41 -0.75 4.34 4.10 1uepA3 ALA 82 HB3 -0.01 0.02 0.16 -0.04 1.41 1.54 1uepA3 ALA 83 H 0.20 0.54 -0.25 -0.55 8.40 8.34 1uepA3 ALA 83 HA 0.17 -0.04 0.36 -0.75 4.34 4.07 1uepA3 ALA 83 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1uepA3 ARG 84 H 0.09 0.41 -0.39 -0.55 8.46 8.02 1uepA3 ARG 84 HA 0.04 0.03 0.53 -0.75 4.34 4.19 1uepA3 ARG 84 HB2 0.11 0.07 0.11 -0.04 1.90 2.15 1uepA3 ARG 84 HB3 0.05 -0.08 0.12 -0.04 1.80 1.84 1uepA3 ARG 84 HG2 -0.01 0.18 0.24 -0.04 1.67 2.04 1uepA3 ARG 84 HG3 -0.03 -0.09 0.07 -0.04 1.67 1.57 1uepA3 ARG 84 HD2 0.00 -0.07 -0.12 -0.04 3.22 2.99 1uepA3 ARG 84 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 1uepA3 ASN 85 H 0.12 0.35 0.01 -0.55 8.53 8.47 1uepA3 ASN 85 HA 0.08 0.04 0.67 -0.75 4.76 4.79 1uepA3 ASN 85 HB2 0.09 0.11 0.25 -0.04 2.88 3.29 1uepA3 ASN 85 HB3 0.08 -0.09 0.08 -0.04 2.79 2.81 1uepA3 ASN 85 HD21 0.05 -0.03 0.00 -0.04 7.03 7.01 1uepA3 ASN 85 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 1uepA3 GLY 86 H 0.13 0.38 -0.35 -0.55 8.43 8.04 1uepA3 GLY 86 HA2 0.07 0.10 0.34 -0.51 4.01 4.01 1uepA3 GLY 86 HA3 0.07 0.06 0.51 -0.51 4.01 4.14 1uepA3 GLN 87 H 0.17 0.41 -0.18 -0.55 8.47 8.33 1uepA3 GLN 87 HA 0.26 0.04 0.47 -0.75 4.36 4.37 1uepA3 GLN 87 HB2 -0.26 -0.03 -0.01 -0.04 2.15 1.80 1uepA3 GLN 87 HB3 0.11 -0.02 0.02 -0.04 2.02 2.10 1uepA3 GLN 87 HG2 0.09 -0.00 -0.22 -0.04 2.40 2.23 1uepA3 GLN 87 HG3 0.21 -0.06 -0.19 -0.04 2.39 2.31 1uepA3 GLN 87 HE21 0.09 -0.05 -0.05 -0.04 6.97 6.91 1uepA3 GLN 87 HE22 0.08 -0.01 -0.02 -0.04 7.69 7.70 1uepA3 VAL 88 H -0.32 0.62 0.32 -0.55 8.24 8.31 1uepA3 VAL 88 HA -0.19 0.12 0.39 -0.75 4.13 3.70 1uepA3 VAL 88 HB -1.10 0.10 -0.06 -0.04 2.12 1.02 1uepA3 VAL 88 HG13 -0.75 0.02 -0.11 -0.04 0.97 0.09 1uepA3 VAL 88 HG23 -0.21 0.01 0.01 -0.04 0.95 0.73 1uepA3 ASN 89 H -0.11 0.14 0.21 -0.55 8.53 8.22 1uepA3 ASN 89 HA -0.08 0.26 0.84 -0.75 4.76 5.02 1uepA3 ASN 89 HB2 0.02 0.01 -0.05 -0.04 2.88 2.83 1uepA3 ASN 89 HB3 0.00 -0.02 -0.11 -0.04 2.79 2.61 1uepA3 ASN 89 HD21 0.01 -0.03 -0.27 -0.04 7.03 6.70 1uepA3 ASN 89 HD22 0.06 0.03 -0.22 -0.04 7.74 7.56 1uepA3 LEU 90 H -0.08 0.74 0.13 -0.55 8.37 8.61 1uepA3 LEU 90 HA -0.05 0.30 0.96 -0.75 4.35 4.80 1uepA3 LEU 90 HB2 -0.21 0.00 0.21 -0.04 1.64 1.59 1uepA3 LEU 90 HB3 -0.26 0.02 0.03 -0.04 1.64 1.39 1uepA3 LEU 90 HG -0.23 -0.07 -0.33 -0.04 1.64 0.97 1uepA3 LEU 90 HD13 -0.70 -0.01 -0.10 -0.04 0.93 0.07 1uepA3 LEU 90 HD23 -0.12 0.02 -0.05 -0.04 0.89 0.70 1uepA3 THR 91 H 0.07 0.49 0.21 -0.55 8.28 8.50 1uepA3 THR 91 HA 0.03 0.24 1.23 -0.75 4.39 5.14 1uepA3 THR 91 HB 0.33 -0.14 0.20 -0.04 4.32 4.67 1uepA3 THR 91 HG23 0.17 0.04 -0.13 -0.04 1.22 1.26 1uepA3 VAL 92 H 0.02 0.67 0.33 -0.55 8.24 8.70 1uepA3 VAL 92 HA -0.01 0.11 0.88 -0.75 4.13 4.35 1uepA3 VAL 92 HB -0.01 0.03 -0.05 -0.04 2.12 2.04 1uepA3 VAL 92 HG13 -0.07 -0.02 -0.20 -0.04 0.97 0.64 1uepA3 VAL 92 HG23 0.00 -0.01 -0.15 -0.04 0.95 0.75 1uepA3 ARG 93 H -0.02 0.75 0.36 -0.55 8.46 9.00 1uepA3 ARG 93 HA 0.06 0.16 0.59 -0.75 4.34 4.40 1uepA3 ARG 93 HB2 0.17 0.04 -0.12 -0.04 1.90 1.94 1uepA3 ARG 93 HB3 0.07 0.00 -0.16 -0.04 1.80 1.67 1uepA3 ARG 93 HG2 -0.13 0.07 -0.12 -0.04 1.67 1.45 1uepA3 ARG 93 HG3 -0.28 -0.07 -0.32 -0.04 1.67 0.96 1uepA3 ARG 93 HD2 -1.28 -0.03 -0.18 -0.04 3.22 1.69 1uepA3 ARG 93 HD3 -0.15 0.02 -0.18 -0.04 3.22 2.87 1uepA3 ARG 94 H 0.08 0.56 0.25 -0.55 8.46 8.80 1uepA3 ARG 94 HA -0.02 0.04 0.56 -0.75 4.34 4.17 1uepA3 ARG 94 HB2 0.03 -0.03 0.04 -0.04 1.90 1.91 1uepA3 ARG 94 HB3 0.02 0.17 0.06 -0.04 1.80 2.01 1uepA3 ARG 94 HG2 0.00 0.03 0.07 -0.04 1.67 1.72 1uepA3 ARG 94 HG3 -0.01 0.08 0.29 -0.04 1.67 1.99 1uepA3 ARG 94 HD2 0.02 -0.13 -0.07 -0.04 3.22 2.99 1uepA3 ARG 94 HD3 0.03 0.00 -0.15 -0.04 3.22 3.05 1uepA3 LYS 95 H 0.01 0.08 0.15 -0.55 8.42 8.11 1uepA3 LYS 95 HA 0.15 0.17 0.85 -0.75 4.32 4.74 1uepA3 LYS 95 HB2 0.02 -0.07 0.16 -0.04 1.87 1.94 1uepA3 LYS 95 HB3 0.04 0.06 -0.01 -0.04 1.79 1.84 1uepA3 LYS 95 HG2 0.15 0.04 0.04 -0.04 1.46 1.65 1uepA3 LYS 95 HG3 0.04 -0.06 0.05 -0.04 1.46 1.46 1uepA3 LYS 95 HD2 0.03 -0.05 0.03 -0.04 1.69 1.66 1uepA3 LYS 95 HD3 0.05 0.17 0.13 -0.04 1.68 2.00 1uepA3 LYS 95 HE2 0.04 -0.01 0.03 -0.04 2.99 3.02 1uepA3 LYS 95 HE3 0.10 -0.04 -0.01 -0.04 2.99 2.99 1uepA3 VAL 96 H 0.07 0.67 0.38 -0.55 8.24 8.81 1uepA3 VAL 96 HA 0.03 0.12 0.83 -0.75 4.13 4.35 1uepA3 VAL 96 HB 0.02 0.03 -0.04 -0.04 2.12 2.09 1uepA3 VAL 96 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 1uepA3 VAL 96 HG23 0.05 -0.01 -0.18 -0.04 0.95 0.77 1uepA3 LEU 97 H 0.01 0.16 -0.08 -0.55 8.37 7.91 1uepA3 LEU 97 HA 0.01 0.10 0.34 -0.75 4.35 4.05 1uepA3 LEU 97 HB2 0.01 0.03 -0.24 -0.04 1.64 1.40 1uepA3 LEU 97 HB3 0.01 -0.08 0.14 -0.04 1.64 1.67 1uepA3 LEU 97 HG 0.01 0.05 0.21 -0.04 1.64 1.86 1uepA3 LEU 97 HD13 0.01 0.00 0.05 -0.04 0.93 0.95 1uepA3 LEU 97 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1uepA3 SER 98 H 0.00 0.28 0.21 -0.55 8.46 8.41 1uepA3 SER 98 HA 0.00 0.15 0.31 -0.75 4.49 4.20 1uepA3 SER 98 HB2 0.00 0.08 -0.04 -0.04 3.95 3.96 1uepA3 SER 98 HB3 -0.00 -0.02 -0.01 -0.04 3.93 3.86 1uepA3 GLY 99 H -0.00 0.25 0.12 -0.55 8.43 8.25 1uepA3 GLY 99 HA2 -0.01 0.14 0.71 -0.51 4.01 4.34 1uepA3 GLY 99 HA3 -0.01 0.06 0.30 -0.51 4.01 3.85 1uepA3 PRO 100 HA -0.01 0.07 0.38 -0.51 4.44 4.37 1uepA3 PRO 100 HB2 -0.01 -0.15 0.03 -0.04 2.28 2.11 1uepA3 PRO 100 HB3 -0.01 0.04 0.07 -0.04 2.02 2.07 1uepA3 PRO 100 HG2 -0.02 0.11 -0.18 -0.04 2.03 1.90 1uepA3 PRO 100 HG3 -0.01 0.05 -0.00 -0.04 2.03 2.02 1uepA3 PRO 100 HD2 -0.02 0.15 0.14 -0.04 3.68 3.92 1uepA3 PRO 100 HD3 -0.01 0.13 0.11 -0.04 3.65 3.83 1uepA3 SER 101 H -0.01 -0.03 0.16 -0.55 8.46 8.03 1uepA3 SER 101 HA -0.01 0.29 0.81 -0.75 4.49 4.83 1uepA3 SER 101 HB2 -0.00 0.06 0.02 -0.04 3.95 3.98 1uepA3 SER 101 HB3 -0.00 0.09 0.08 -0.04 3.93 4.06 1uepA3 SER 102 H -0.01 -0.03 0.09 -0.55 8.46 7.97 1uepA3 SER 102 HA -0.00 -0.01 0.33 -0.75 4.49 4.05 1uepA3 SER 102 HB2 -0.01 -0.06 -0.14 -0.04 3.95 3.70 1uepA3 SER 102 HB3 -0.01 0.20 0.15 -0.04 3.93 4.22 1uepA3 GLY 103 H -0.00 -0.05 -0.12 -0.55 8.43 7.71 1uepA3 GLY 103 HA2 0.00 0.05 0.20 -0.51 4.01 3.76 1uepA3 GLY 103 HA3 -0.00 0.27 -0.09 -0.51 4.01 3.68