============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 23 1.000 -5.758 -18.245 -0.869 -99.200 -91.000 PHE 25 1.000 -1.804 -14.936 1.499 -99.200 -91.000 HIS 67 0.900 -6.214 -9.399 9.565 -99.200 -91.000 HIS 88 0.900 -0.558 1.548 -4.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujvA19 GLY 1 HA2 0.00 -0.08 0.20 -0.51 4.01 3.62 1ujvA19 GLY 1 HA3 0.00 -0.03 0.12 -0.51 4.01 3.59 1ujvA19 SER 2 H 0.00 0.18 0.06 -0.55 8.46 8.15 1ujvA19 SER 2 HA -0.00 0.12 0.78 -0.75 4.49 4.64 1ujvA19 SER 2 HB2 -0.00 0.06 -0.12 -0.04 3.95 3.85 1ujvA19 SER 2 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 1ujvA19 SER 3 H 0.00 0.21 -0.13 -0.55 8.46 7.99 1ujvA19 SER 3 HA 0.00 -0.00 0.30 -0.75 4.49 4.04 1ujvA19 SER 3 HB2 0.00 0.16 0.10 -0.04 3.95 4.17 1ujvA19 SER 3 HB3 0.00 -0.02 0.04 -0.04 3.93 3.92 1ujvA19 GLY 4 H 0.00 0.12 -0.00 -0.55 8.43 8.00 1ujvA19 GLY 4 HA2 0.00 0.19 0.71 -0.51 4.01 4.41 1ujvA19 GLY 4 HA3 0.00 -0.00 0.35 -0.51 4.01 3.85 1ujvA19 SER 5 H 0.01 0.09 0.12 -0.55 8.46 8.13 1ujvA19 SER 5 HA 0.01 0.01 0.45 -0.75 4.49 4.20 1ujvA19 SER 5 HB2 0.01 0.02 0.11 -0.04 3.95 4.04 1ujvA19 SER 5 HB3 0.01 0.05 0.11 -0.04 3.93 4.06 1ujvA19 SER 6 H 0.01 0.07 0.23 -0.55 8.46 8.22 1ujvA19 SER 6 HA 0.01 0.11 0.67 -0.75 4.49 4.53 1ujvA19 SER 6 HB2 0.01 -0.02 0.06 -0.04 3.95 3.95 1ujvA19 SER 6 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 1ujvA19 GLY 7 H 0.01 0.26 0.11 -0.55 8.43 8.27 1ujvA19 GLY 7 HA2 0.00 0.03 0.29 -0.51 4.01 3.82 1ujvA19 GLY 7 HA3 0.01 0.10 0.34 -0.51 4.01 3.95 1ujvA19 GLN 8 H -0.00 0.16 0.05 -0.55 8.47 8.13 1ujvA19 GLN 8 HA -0.00 0.08 0.48 -0.75 4.36 4.17 1ujvA19 GLN 8 HB2 -0.00 -0.04 0.10 -0.04 2.15 2.17 1ujvA19 GLN 8 HB3 -0.01 0.00 0.21 -0.04 2.02 2.18 1ujvA19 GLN 8 HG2 -0.01 0.17 -0.02 -0.04 2.40 2.51 1ujvA19 GLN 8 HG3 -0.00 -0.04 0.03 -0.04 2.39 2.34 1ujvA19 GLN 8 HE21 -0.01 0.06 -0.05 -0.04 6.97 6.93 1ujvA19 GLN 8 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.60 1ujvA19 ALA 9 H -0.01 0.36 0.27 -0.55 8.40 8.47 1ujvA19 ALA 9 HA -0.04 0.09 0.49 -0.75 4.34 4.13 1ujvA19 ALA 9 HB3 -0.08 0.02 -0.06 -0.04 1.41 1.25 1ujvA19 GLU 10 H -0.07 0.28 0.11 -0.55 8.60 8.37 1ujvA19 GLU 10 HA -0.04 0.10 0.75 -0.75 4.29 4.34 1ujvA19 GLU 10 HB2 -0.04 0.03 0.19 -0.04 2.09 2.22 1ujvA19 GLU 10 HB3 -0.04 0.05 0.06 -0.04 1.99 2.02 1ujvA19 GLU 10 HG2 -0.02 0.02 0.05 -0.04 2.34 2.35 1ujvA19 GLU 10 HG3 -0.03 0.01 -0.07 -0.04 2.34 2.21 1ujvA19 LEU 11 H -0.05 0.13 -0.04 -0.55 8.37 7.87 1ujvA19 LEU 11 HA -0.12 0.15 0.63 -0.75 4.35 4.27 1ujvA19 LEU 11 HB2 -0.02 -0.06 -0.03 -0.04 1.64 1.49 1ujvA19 LEU 11 HB3 -0.02 0.14 -0.04 -0.04 1.64 1.69 1ujvA19 LEU 11 HG 0.02 -0.04 -0.08 -0.04 1.64 1.49 1ujvA19 LEU 11 HD13 0.02 0.01 -0.11 -0.04 0.93 0.81 1ujvA19 LEU 11 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.67 1ujvA19 MET 12 H -0.04 0.70 0.28 -0.55 8.47 8.87 1ujvA19 MET 12 HA -0.03 0.08 0.75 -0.75 4.52 4.57 1ujvA19 MET 12 HB2 -0.02 -0.01 0.12 -0.04 2.15 2.20 1ujvA19 MET 12 HB3 -0.03 0.03 -0.07 -0.04 2.03 1.93 1ujvA19 MET 12 HG2 -0.03 0.06 -0.02 -0.04 2.63 2.60 1ujvA19 MET 12 HG3 -0.04 0.06 0.12 -0.04 2.56 2.65 1ujvA19 MET 12 HE3 -0.02 0.02 -0.04 -0.04 2.10 2.02 1ujvA19 THR 13 H -0.02 0.21 0.19 -0.55 8.28 8.11 1ujvA19 THR 13 HA -0.02 0.16 0.92 -0.75 4.39 4.69 1ujvA19 THR 13 HB -0.01 -0.01 0.16 -0.04 4.32 4.42 1ujvA19 THR 13 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 1ujvA19 LEU 14 H -0.02 0.78 0.36 -0.55 8.37 8.94 1ujvA19 LEU 14 HA -0.02 0.10 0.68 -0.75 4.35 4.35 1ujvA19 LEU 14 HB2 -0.05 -0.07 -0.13 -0.04 1.64 1.35 1ujvA19 LEU 14 HB3 -0.05 0.05 -0.13 -0.04 1.64 1.46 1ujvA19 LEU 14 HG -0.03 -0.04 -0.75 -0.04 1.64 0.78 1ujvA19 LEU 14 HD13 -0.05 -0.01 -0.22 -0.04 0.93 0.61 1ujvA19 LEU 14 HD23 -0.03 0.02 0.02 -0.04 0.89 0.86 1ujvA19 THR 15 H -0.02 0.22 0.18 -0.55 8.28 8.11 1ujvA19 THR 15 HA 0.00 0.19 0.94 -0.75 4.39 4.76 1ujvA19 THR 15 HB 0.01 0.02 0.04 -0.04 4.32 4.35 1ujvA19 THR 15 HG23 0.03 -0.00 -0.11 -0.04 1.22 1.10 1ujvA19 ILE 16 H 0.06 0.54 0.42 -0.55 8.25 8.72 1ujvA19 ILE 16 HA 0.07 0.23 0.97 -0.75 4.18 4.70 1ujvA19 ILE 16 HB 0.26 0.07 0.02 -0.04 1.89 2.19 1ujvA19 ILE 16 HG12 -0.02 0.04 0.04 -0.04 1.49 1.51 1ujvA19 ILE 16 HG13 0.23 -0.02 -0.06 -0.04 1.21 1.32 1ujvA19 ILE 16 HG23 -0.11 0.01 -0.18 -0.04 0.93 0.60 1ujvA19 ILE 16 HD13 -0.43 -0.02 -0.12 -0.04 0.88 0.27 1ujvA19 VAL 17 H 0.17 0.82 0.37 -0.55 8.24 9.04 1ujvA19 VAL 17 HA 0.10 0.32 0.98 -0.75 4.13 4.77 1ujvA19 VAL 17 HB 0.05 0.06 0.15 -0.04 2.12 2.34 1ujvA19 VAL 17 HG13 0.00 -0.01 -0.24 -0.04 0.97 0.68 1ujvA19 VAL 17 HG23 0.04 -0.03 -0.26 -0.04 0.95 0.66 1ujvA19 LYS 18 H -0.10 0.44 0.16 -0.55 8.42 8.36 1ujvA19 LYS 18 HA -0.52 -0.02 0.40 -0.75 4.32 3.42 1ujvA19 LYS 18 HB2 -1.09 0.02 -0.03 -0.04 1.87 0.72 1ujvA19 LYS 18 HB3 -0.37 0.02 0.14 -0.04 1.79 1.53 1ujvA19 LYS 18 HG2 -0.47 0.01 -0.41 -0.04 1.46 0.55 1ujvA19 LYS 18 HG3 -1.57 -0.16 -0.44 -0.04 1.46 -0.75 1ujvA19 LYS 18 HD2 -0.47 -0.03 -0.27 -0.04 1.69 0.87 1ujvA19 LYS 18 HD3 -0.27 0.01 -0.34 -0.04 1.68 1.05 1ujvA19 LYS 18 HE2 -0.23 -0.29 -0.07 -0.04 2.99 2.35 1ujvA19 LYS 18 HE3 -0.15 0.05 -0.03 -0.04 2.99 2.82 1ujvA19 GLY 19 H -0.09 0.16 0.28 -0.55 8.43 8.24 1ujvA19 GLY 19 HA2 -0.04 0.07 0.25 -0.51 4.01 3.78 1ujvA19 GLY 19 HA3 -0.03 -0.06 0.33 -0.51 4.01 3.74 1ujvA19 ALA 20 H -0.06 0.13 -0.04 -0.55 8.40 7.88 1ujvA19 ALA 20 HA -0.06 0.19 0.68 -0.75 4.34 4.40 1ujvA19 ALA 20 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.32 1ujvA19 GLN 21 H -0.03 0.11 0.06 -0.55 8.47 8.07 1ujvA19 GLN 21 HA -0.03 0.16 0.70 -0.75 4.36 4.44 1ujvA19 GLN 21 HB2 -0.01 -0.03 0.19 -0.04 2.15 2.26 1ujvA19 GLN 21 HB3 -0.01 0.03 0.16 -0.04 2.02 2.16 1ujvA19 GLN 21 HG2 -0.01 0.05 0.05 -0.04 2.40 2.45 1ujvA19 GLN 21 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.32 1ujvA19 GLN 21 HE21 -0.01 0.01 0.00 -0.04 6.97 6.94 1ujvA19 GLN 21 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.66 1ujvA19 GLY 22 H -0.07 0.62 -0.20 -0.55 8.43 8.24 1ujvA19 GLY 22 HA2 -0.13 0.23 0.22 -0.51 4.01 3.81 1ujvA19 GLY 22 HA3 -0.04 0.04 0.44 -0.51 4.01 3.94 1ujvA19 PHE 23 H 0.13 0.23 0.06 -0.55 8.34 8.20 1ujvA19 PHE 23 HA 0.08 0.07 0.67 -0.75 4.62 4.68 1ujvA19 PHE 23 HB2 -0.18 0.08 -0.06 -0.04 3.15 2.95 1ujvA19 PHE 23 HB3 0.43 -0.03 0.05 -0.04 3.06 3.46 1ujvA19 PHE 23 HD2 0.03 0.02 -0.16 -0.04 7.28 7.13 1ujvA19 PHE 23 HE2 0.04 0.10 -0.15 -0.04 7.38 7.32 1ujvA19 PHE 23 HZ 0.05 0.02 -0.12 -0.04 7.32 7.23 1ujvA19 GLY 24 H 0.05 0.35 -0.23 -0.55 8.43 8.06 1ujvA19 GLY 24 HA2 0.05 0.12 0.34 -0.51 4.01 4.01 1ujvA19 GLY 24 HA3 0.11 0.00 0.37 -0.51 4.01 3.98 1ujvA19 PHE 25 H 0.37 0.56 -0.21 -0.55 8.34 8.51 1ujvA19 PHE 25 HA 0.03 0.01 0.43 -0.75 4.62 4.34 1ujvA19 PHE 25 HB2 0.01 0.07 0.11 -0.04 3.15 3.30 1ujvA19 PHE 25 HB3 0.03 -0.04 0.14 -0.04 3.06 3.15 1ujvA19 PHE 25 HD2 0.03 0.12 -0.17 -0.04 7.28 7.22 1ujvA19 PHE 25 HE2 -0.39 -0.00 -0.18 -0.04 7.38 6.76 1ujvA19 PHE 25 HZ -0.38 0.00 -0.15 -0.04 7.32 6.76 1ujvA19 THR 26 H 0.19 0.57 0.40 -0.55 8.28 8.89 1ujvA19 THR 26 HA -0.14 0.17 0.87 -0.75 4.39 4.54 1ujvA19 THR 26 HB 0.03 0.07 0.11 -0.04 4.32 4.49 1ujvA19 THR 26 HG23 0.00 0.03 -0.09 -0.04 1.22 1.13 1ujvA19 ILE 27 H 0.00 0.20 0.19 -0.55 8.25 8.10 1ujvA19 ILE 27 HA 0.12 0.11 1.02 -0.75 4.18 4.68 1ujvA19 ILE 27 HB 0.07 0.06 0.14 -0.04 1.89 2.12 1ujvA19 ILE 27 HG12 -0.21 -0.00 -0.05 -0.04 1.49 1.19 1ujvA19 ILE 27 HG13 -0.18 -0.02 -0.15 -0.04 1.21 0.82 1ujvA19 ILE 27 HG23 0.15 -0.01 -0.29 -0.04 0.93 0.73 1ujvA19 ILE 27 HD13 -0.24 0.02 -0.06 -0.04 0.88 0.56 1ujvA19 ALA 28 H 0.12 0.48 0.31 -0.55 8.40 8.76 1ujvA19 ALA 28 HA 0.10 0.13 0.75 -0.75 4.34 4.57 1ujvA19 ALA 28 HB3 0.05 0.03 0.03 -0.04 1.41 1.47 1ujvA19 ASP 29 H -0.04 0.21 0.19 -0.55 8.40 8.21 1ujvA19 ASP 29 HA 0.11 0.09 0.78 -0.75 4.63 4.86 1ujvA19 ASP 29 HB2 -0.02 -0.08 0.18 -0.04 2.71 2.75 1ujvA19 ASP 29 HB3 -0.10 0.00 0.17 -0.04 2.70 2.73 1ujvA19 SER 30 H 0.03 0.37 0.15 -0.55 8.46 8.47 1ujvA19 SER 30 HA 0.01 0.15 0.46 -0.75 4.49 4.35 1ujvA19 SER 30 HB2 0.00 0.03 0.01 -0.04 3.95 3.96 1ujvA19 SER 30 HB3 0.02 0.03 0.01 -0.04 3.93 3.94 1ujvA19 PRO 31 HA -0.00 0.08 0.10 -0.51 4.44 4.10 1ujvA19 PRO 31 HB2 -0.01 0.06 0.16 -0.04 2.28 2.44 1ujvA19 PRO 31 HB3 -0.01 0.00 0.08 -0.04 2.02 2.06 1ujvA19 PRO 31 HG2 -0.01 0.07 -0.04 -0.04 2.03 2.00 1ujvA19 PRO 31 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1ujvA19 PRO 31 HD2 -0.01 0.14 0.11 -0.04 3.68 3.88 1ujvA19 PRO 31 HD3 -0.00 0.12 0.18 -0.04 3.65 3.91 1ujvA19 THR 32 H -0.01 0.25 -0.69 -0.55 8.28 7.28 1ujvA19 THR 32 HA -0.03 0.14 0.77 -0.75 4.39 4.51 1ujvA19 THR 32 HB -0.08 -0.02 0.05 -0.04 4.32 4.22 1ujvA19 THR 32 HG23 -0.04 -0.01 -0.19 -0.04 1.22 0.94 1ujvA19 GLY 33 H -0.00 0.16 0.18 -0.55 8.43 8.22 1ujvA19 GLY 33 HA2 0.00 0.17 0.52 -0.51 4.01 4.20 1ujvA19 GLY 33 HA3 -0.01 0.17 0.73 -0.51 4.01 4.38 1ujvA19 GLN 34 H 0.01 0.23 0.14 -0.55 8.47 8.30 1ujvA19 GLN 34 HA 0.05 0.04 0.36 -0.75 4.36 4.06 1ujvA19 GLN 34 HB2 0.02 -0.04 -0.03 -0.04 2.15 2.06 1ujvA19 GLN 34 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 1ujvA19 GLN 34 HG2 0.00 0.08 0.01 -0.04 2.40 2.45 1ujvA19 GLN 34 HG3 -0.04 -0.04 -0.01 -0.04 2.39 2.26 1ujvA19 GLN 34 HE21 0.05 -0.03 -0.01 -0.04 6.97 6.93 1ujvA19 GLN 34 HE22 0.02 0.19 -0.08 -0.04 7.69 7.78 1ujvA19 ARG 35 H 0.06 0.26 0.18 -0.55 8.46 8.41 1ujvA19 ARG 35 HA 0.03 0.40 0.94 -0.75 4.34 4.95 1ujvA19 ARG 35 HB2 0.03 -0.04 -0.10 -0.04 1.90 1.75 1ujvA19 ARG 35 HB3 0.03 0.04 -0.19 -0.04 1.80 1.64 1ujvA19 ARG 35 HG2 0.01 0.10 -0.37 -0.04 1.67 1.37 1ujvA19 ARG 35 HG3 0.01 0.03 -0.36 -0.04 1.67 1.31 1ujvA19 ARG 35 HD2 0.01 -0.04 -0.07 -0.04 3.22 3.09 1ujvA19 ARG 35 HD3 0.01 0.09 -0.07 -0.04 3.22 3.20 1ujvA19 VAL 36 H 0.02 0.36 0.12 -0.55 8.24 8.19 1ujvA19 VAL 36 HA 0.14 0.11 0.55 -0.75 4.13 4.19 1ujvA19 VAL 36 HB -0.02 -0.14 0.34 -0.04 2.12 2.26 1ujvA19 VAL 36 HG13 -0.00 0.01 -0.23 -0.04 0.97 0.70 1ujvA19 VAL 36 HG23 -0.11 0.04 0.02 -0.04 0.95 0.86 1ujvA19 LYS 37 H 0.14 0.61 0.41 -0.55 8.42 9.03 1ujvA19 LYS 37 HA 0.05 0.11 0.70 -0.75 4.32 4.43 1ujvA19 LYS 37 HB2 0.07 -0.02 -0.31 -0.04 1.87 1.57 1ujvA19 LYS 37 HB3 0.09 0.02 -0.32 -0.04 1.79 1.54 1ujvA19 LYS 37 HG2 0.05 0.00 -0.36 -0.04 1.46 1.10 1ujvA19 LYS 37 HG3 0.04 -0.02 -0.09 -0.04 1.46 1.35 1ujvA19 LYS 37 HD2 0.05 0.05 -0.13 -0.04 1.69 1.62 1ujvA19 LYS 37 HD3 0.05 -0.02 -0.14 -0.04 1.68 1.53 1ujvA19 LYS 37 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 1ujvA19 LYS 37 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 1ujvA19 GLN 38 H 0.12 0.36 0.19 -0.55 8.47 8.59 1ujvA19 GLN 38 HA 0.05 0.12 0.61 -0.75 4.36 4.39 1ujvA19 GLN 38 HB2 0.05 0.07 -0.24 -0.04 2.15 1.99 1ujvA19 GLN 38 HB3 0.06 -0.04 -0.02 -0.04 2.02 1.98 1ujvA19 GLN 38 HG2 0.04 -0.00 -0.11 -0.04 2.40 2.28 1ujvA19 GLN 38 HG3 0.05 0.11 -0.23 -0.04 2.39 2.28 1ujvA19 GLN 38 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 1ujvA19 GLN 38 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1ujvA19 ILE 39 H 0.05 0.24 0.09 -0.55 8.25 8.08 1ujvA19 ILE 39 HA 0.16 0.07 0.80 -0.75 4.18 4.46 1ujvA19 ILE 39 HB 0.03 0.03 0.07 -0.04 1.89 1.97 1ujvA19 ILE 39 HG12 -0.03 0.03 -0.18 -0.04 1.49 1.28 1ujvA19 ILE 39 HG13 0.00 -0.07 -0.22 -0.04 1.21 0.88 1ujvA19 ILE 39 HG23 0.04 0.00 -0.18 -0.04 0.93 0.75 1ujvA19 ILE 39 HD13 -0.07 0.02 -0.27 -0.04 0.88 0.53 1ujvA19 LEU 40 H 0.15 0.16 -0.02 -0.55 8.37 8.12 1ujvA19 LEU 40 HA 0.05 0.20 0.71 -0.75 4.35 4.56 1ujvA19 LEU 40 HB2 0.08 -0.01 -0.27 -0.04 1.64 1.40 1ujvA19 LEU 40 HB3 0.05 0.01 0.09 -0.04 1.64 1.75 1ujvA19 LEU 40 HG 0.08 -0.03 -0.39 -0.04 1.64 1.25 1ujvA19 LEU 40 HD13 0.03 0.07 -0.05 -0.04 0.93 0.93 1ujvA19 LEU 40 HD23 0.04 0.03 -0.17 -0.04 0.89 0.76 1ujvA19 ASP 41 H 0.09 0.07 -0.25 -0.55 8.40 7.77 1ujvA19 ASP 41 HA 0.05 0.11 0.54 -0.75 4.63 4.58 1ujvA19 ASP 41 HB2 0.09 0.08 -0.32 -0.04 2.71 2.52 1ujvA19 ASP 41 HB3 0.14 0.18 0.17 -0.04 2.70 3.16 1ujvA19 ILE 42 H 0.04 0.23 0.03 -0.55 8.25 8.00 1ujvA19 ILE 42 HA 0.02 0.12 0.29 -0.75 4.18 3.85 1ujvA19 ILE 42 HB 0.02 -0.06 0.12 -0.04 1.89 1.93 1ujvA19 ILE 42 HG12 0.01 0.07 0.00 -0.04 1.49 1.54 1ujvA19 ILE 42 HG13 0.02 0.02 -0.02 -0.04 1.21 1.18 1ujvA19 ILE 42 HG23 0.01 0.03 -0.10 -0.04 0.93 0.83 1ujvA19 ILE 42 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.82 1ujvA19 GLN 43 H 0.02 0.08 -0.02 -0.55 8.47 8.01 1ujvA19 GLN 43 HA 0.02 0.14 0.44 -0.75 4.36 4.20 1ujvA19 GLN 43 HB2 0.02 -0.04 0.04 -0.04 2.15 2.13 1ujvA19 GLN 43 HB3 0.02 0.08 0.05 -0.04 2.02 2.13 1ujvA19 GLN 43 HG2 0.01 0.04 0.01 -0.04 2.40 2.42 1ujvA19 GLN 43 HG3 0.01 -0.06 0.01 -0.04 2.39 2.31 1ujvA19 GLN 43 HE21 0.01 0.02 0.03 -0.04 6.97 6.99 1ujvA19 GLN 43 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 1ujvA19 GLY 44 H 0.05 -0.05 -0.73 -0.55 8.43 7.16 1ujvA19 GLY 44 HA2 0.07 0.13 0.70 -0.51 4.01 4.40 1ujvA19 GLY 44 HA3 0.11 -0.01 0.33 -0.51 4.01 3.93 1ujvA19 CYS 45 H 0.06 0.31 -0.24 -0.55 8.50 8.08 1ujvA19 CYS 45 HA 0.04 0.11 0.89 -0.75 4.58 4.87 1ujvA19 CYS 45 HB2 -0.05 -0.02 0.18 -0.04 2.97 3.04 1ujvA19 CYS 45 HB3 -0.22 -0.07 0.07 -0.04 2.97 2.72 1ujvA19 PRO 46 HA -0.01 0.03 0.52 -0.51 4.44 4.47 1ujvA19 PRO 46 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.28 1ujvA19 PRO 46 HB3 0.00 -0.02 0.13 -0.04 2.02 2.09 1ujvA19 PRO 46 HG2 0.01 0.15 0.17 -0.04 2.03 2.32 1ujvA19 PRO 46 HG3 0.02 0.03 0.07 -0.04 2.03 2.10 1ujvA19 PRO 46 HD2 0.04 0.10 0.18 -0.04 3.68 3.96 1ujvA19 PRO 46 HD3 0.03 0.26 -0.33 -0.04 3.65 3.56 1ujvA19 GLY 47 H -0.02 0.12 0.15 -0.55 8.43 8.14 1ujvA19 GLY 47 HA2 -0.03 -0.03 0.37 -0.51 4.01 3.82 1ujvA19 GLY 47 HA3 -0.04 0.08 0.59 -0.51 4.01 4.13 1ujvA19 LEU 48 H -0.08 0.35 -0.79 -0.55 8.37 7.29 1ujvA19 LEU 48 HA -0.13 -0.03 0.23 -0.75 4.35 3.67 1ujvA19 LEU 48 HB2 -0.23 0.04 -0.06 -0.04 1.64 1.35 1ujvA19 LEU 48 HB3 -0.19 0.07 0.00 -0.04 1.64 1.48 1ujvA19 LEU 48 HG -0.28 0.04 -0.01 -0.04 1.64 1.35 1ujvA19 LEU 48 HD13 -0.47 -0.01 -0.10 -0.04 0.93 0.31 1ujvA19 LEU 48 HD23 -0.84 -0.03 -0.10 -0.04 0.89 -0.13 1ujvA19 CYS 49 H -0.10 0.15 0.18 -0.55 8.50 8.19 1ujvA19 CYS 49 HA -0.05 0.13 0.56 -0.75 4.58 4.47 1ujvA19 CYS 49 HB2 -0.04 -0.03 -0.01 -0.04 2.97 2.86 1ujvA19 CYS 49 HB3 -0.02 0.06 0.05 -0.04 2.97 3.02 1ujvA19 GLU 50 H -0.02 0.17 0.11 -0.55 8.60 8.32 1ujvA19 GLU 50 HA -0.01 0.06 0.62 -0.75 4.29 4.21 1ujvA19 GLU 50 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 1ujvA19 GLU 50 HB3 0.01 0.13 -0.08 -0.04 1.99 2.01 1ujvA19 GLU 50 HG2 0.03 -0.01 -0.52 -0.04 2.34 1.80 1ujvA19 GLU 50 HG3 0.01 -0.10 -0.16 -0.04 2.34 2.05 1ujvA19 GLY 51 H 0.01 0.60 0.21 -0.55 8.43 8.70 1ujvA19 GLY 51 HA2 0.01 0.06 0.29 -0.51 4.01 3.86 1ujvA19 GLY 51 HA3 0.01 0.11 0.56 -0.51 4.01 4.17 1ujvA19 ASP 52 H -0.02 0.16 -0.57 -0.55 8.40 7.42 1ujvA19 ASP 52 HA -0.00 0.02 0.33 -0.75 4.63 4.22 1ujvA19 ASP 52 HB2 -0.06 -0.01 0.12 -0.04 2.71 2.72 1ujvA19 ASP 52 HB3 -0.04 0.01 -0.11 -0.04 2.70 2.52 1ujvA19 LEU 53 H 0.03 0.09 0.18 -0.55 8.37 8.11 1ujvA19 LEU 53 HA 0.01 0.30 0.64 -0.75 4.35 4.55 1ujvA19 LEU 53 HB2 0.00 0.06 0.13 -0.04 1.64 1.79 1ujvA19 LEU 53 HB3 0.05 -0.24 0.23 -0.04 1.64 1.63 1ujvA19 LEU 53 HG -0.12 -0.03 -0.04 -0.04 1.64 1.41 1ujvA19 LEU 53 HD13 -0.05 0.09 -0.29 -0.04 0.93 0.64 1ujvA19 LEU 53 HD23 -0.03 0.05 -0.33 -0.04 0.89 0.54 1ujvA19 ILE 54 H 0.01 0.69 0.20 -0.55 8.25 8.60 1ujvA19 ILE 54 HA -0.00 0.04 0.62 -0.75 4.18 4.09 1ujvA19 ILE 54 HB 0.01 -0.06 -0.01 -0.04 1.89 1.79 1ujvA19 ILE 54 HG12 -0.03 -0.01 -0.14 -0.04 1.49 1.27 1ujvA19 ILE 54 HG13 0.00 0.14 -0.11 -0.04 1.21 1.20 1ujvA19 ILE 54 HG23 -0.01 -0.00 -0.22 -0.04 0.93 0.66 1ujvA19 ILE 54 HD13 0.07 -0.02 -0.18 -0.04 0.88 0.70 1ujvA19 VAL 55 H 0.01 0.62 0.46 -0.55 8.24 8.78 1ujvA19 VAL 55 HA 0.01 0.12 0.75 -0.75 4.13 4.25 1ujvA19 VAL 55 HB 0.04 0.07 -0.06 -0.04 2.12 2.13 1ujvA19 VAL 55 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.83 1ujvA19 VAL 55 HG23 0.09 0.06 -0.13 -0.04 0.95 0.92 1ujvA19 GLU 56 H 0.01 0.47 0.33 -0.55 8.60 8.86 1ujvA19 GLU 56 HA 0.00 0.15 0.94 -0.75 4.29 4.63 1ujvA19 GLU 56 HB2 0.01 -0.02 -0.04 -0.04 2.09 1.99 1ujvA19 GLU 56 HB3 0.00 -0.04 -0.21 -0.04 1.99 1.71 1ujvA19 GLU 56 HG2 0.01 0.02 -0.28 -0.04 2.34 2.05 1ujvA19 GLU 56 HG3 0.01 0.08 -0.55 -0.04 2.34 1.84 1ujvA19 ILE 57 H 0.00 0.70 0.24 -0.55 8.25 8.64 1ujvA19 ILE 57 HA -0.01 0.20 0.87 -0.75 4.18 4.49 1ujvA19 ILE 57 HB -0.00 0.02 0.05 -0.04 1.89 1.92 1ujvA19 ILE 57 HG12 -0.03 0.04 -0.03 -0.04 1.49 1.43 1ujvA19 ILE 57 HG13 -0.01 -0.10 -0.50 -0.04 1.21 0.56 1ujvA19 ILE 57 HG23 0.01 0.01 -0.14 -0.04 0.93 0.76 1ujvA19 ILE 57 HD13 -0.03 -0.00 -0.11 -0.04 0.88 0.70 1ujvA19 ASN 58 H 0.01 0.80 0.29 -0.55 8.53 9.08 1ujvA19 ASN 58 HA 0.02 -0.01 0.38 -0.75 4.76 4.39 1ujvA19 ASN 58 HB2 0.03 0.06 -0.05 -0.04 2.88 2.88 1ujvA19 ASN 58 HB3 0.02 0.04 0.22 -0.04 2.79 3.04 1ujvA19 ASN 58 HD21 0.05 0.03 0.00 -0.04 7.03 7.08 1ujvA19 ASN 58 HD22 0.08 0.08 0.05 -0.04 7.74 7.90 1ujvA19 GLN 59 H 0.01 0.06 -0.40 -0.55 8.47 7.58 1ujvA19 GLN 59 HA 0.01 -0.03 0.11 -0.75 4.36 3.68 1ujvA19 GLN 59 HB2 0.01 0.18 -0.14 -0.04 2.15 2.16 1ujvA19 GLN 59 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 1ujvA19 GLN 59 HG2 0.01 -0.01 -0.10 -0.04 2.40 2.25 1ujvA19 GLN 59 HG3 0.01 -0.10 -0.34 -0.04 2.39 1.92 1ujvA19 GLN 59 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.85 1ujvA19 GLN 59 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 1ujvA19 GLN 60 H 0.01 0.50 -0.52 -0.55 8.47 7.92 1ujvA19 GLN 60 HA 0.01 0.08 0.82 -0.75 4.36 4.51 1ujvA19 GLN 60 HB2 0.01 0.03 0.05 -0.04 2.15 2.19 1ujvA19 GLN 60 HB3 0.01 0.16 0.10 -0.04 2.02 2.25 1ujvA19 GLN 60 HG2 0.00 -0.05 -0.34 -0.04 2.40 1.98 1ujvA19 GLN 60 HG3 0.01 0.00 -0.03 -0.04 2.39 2.33 1ujvA19 GLN 60 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1ujvA19 GLN 60 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1ujvA19 ASN 61 H 0.01 0.19 0.09 -0.55 8.53 8.27 1ujvA19 ASN 61 HA 0.01 0.02 0.62 -0.75 4.76 4.65 1ujvA19 ASN 61 HB2 0.01 0.04 0.11 -0.04 2.88 3.00 1ujvA19 ASN 61 HB3 0.01 0.03 0.15 -0.04 2.79 2.94 1ujvA19 ASN 61 HD21 0.01 0.04 0.08 -0.04 7.03 7.12 1ujvA19 ASN 61 HD22 0.01 0.02 0.05 -0.04 7.74 7.77 1ujvA19 VAL 62 H 0.00 0.56 0.53 -0.55 8.24 8.78 1ujvA19 VAL 62 HA 0.00 0.15 0.79 -0.75 4.13 4.32 1ujvA19 VAL 62 HB -0.01 -0.07 0.05 -0.04 2.12 2.05 1ujvA19 VAL 62 HG13 -0.00 0.05 -0.16 -0.04 0.97 0.81 1ujvA19 VAL 62 HG23 -0.00 -0.01 -0.37 -0.04 0.95 0.53 1ujvA19 GLN 63 H 0.00 0.24 0.27 -0.55 8.47 8.43 1ujvA19 GLN 63 HA -0.00 0.06 0.52 -0.75 4.36 4.19 1ujvA19 GLN 63 HB2 0.00 -0.08 0.15 -0.04 2.15 2.17 1ujvA19 GLN 63 HB3 -0.01 0.08 -0.03 -0.04 2.02 2.02 1ujvA19 GLN 63 HG2 -0.01 0.11 0.24 -0.04 2.40 2.70 1ujvA19 GLN 63 HG3 0.01 -0.08 0.23 -0.04 2.39 2.50 1ujvA19 GLN 63 HE21 -0.05 0.48 0.17 -0.04 6.97 7.53 1ujvA19 GLN 63 HE22 -0.06 -0.09 0.04 -0.04 7.69 7.54 1ujvA19 ASN 64 H 0.00 0.03 -0.41 -0.55 8.53 7.61 1ujvA19 ASN 64 HA 0.00 0.16 0.52 -0.75 4.76 4.69 1ujvA19 ASN 64 HB2 0.00 -0.00 -0.07 -0.04 2.88 2.77 1ujvA19 ASN 64 HB3 0.00 0.02 0.09 -0.04 2.79 2.86 1ujvA19 ASN 64 HD21 0.00 -0.04 -0.05 -0.04 7.03 6.90 1ujvA19 ASN 64 HD22 0.00 0.03 -0.04 -0.04 7.74 7.69 1ujvA19 LEU 65 H 0.01 0.40 -0.42 -0.55 8.37 7.81 1ujvA19 LEU 65 HA 0.01 0.09 0.70 -0.75 4.35 4.40 1ujvA19 LEU 65 HB2 0.00 0.16 0.04 -0.04 1.64 1.81 1ujvA19 LEU 65 HB3 0.00 -0.09 0.03 -0.04 1.64 1.55 1ujvA19 LEU 65 HG 0.00 -0.01 -0.02 -0.04 1.64 1.58 1ujvA19 LEU 65 HD13 0.00 0.00 -0.04 -0.04 0.93 0.85 1ujvA19 LEU 65 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1ujvA19 SER 66 H 0.02 0.10 0.15 -0.55 8.46 8.17 1ujvA19 SER 66 HA 0.04 0.20 0.65 -0.75 4.49 4.62 1ujvA19 SER 66 HB2 0.03 -0.10 0.07 -0.04 3.95 3.90 1ujvA19 SER 66 HB3 0.04 -0.02 0.08 -0.04 3.93 3.99 1ujvA19 HIS 67 H 0.13 0.21 0.16 -0.55 8.41 8.36 1ujvA19 HIS 67 HA -0.00 0.11 0.31 -0.75 4.63 4.29 1ujvA19 HIS 67 HB2 -0.00 0.06 0.15 -0.04 3.26 3.43 1ujvA19 HIS 67 HB3 -0.00 -0.02 0.15 -0.04 3.20 3.28 1ujvA19 HIS 67 HD2 -0.01 -0.03 -0.25 -0.04 6.97 6.64 1ujvA19 HIS 67 HE1 -0.01 0.23 -0.35 -0.04 7.75 7.59 1ujvA19 THR 68 H 0.17 0.12 -0.17 -0.55 8.28 7.85 1ujvA19 THR 68 HA 0.07 0.08 0.30 -0.75 4.39 4.08 1ujvA19 THR 68 HB 0.05 -0.00 0.03 -0.04 4.32 4.36 1ujvA19 THR 68 HG23 0.04 0.03 -0.06 -0.04 1.22 1.18 1ujvA19 GLU 69 H 0.02 0.29 -0.26 -0.55 8.60 8.10 1ujvA19 GLU 69 HA -0.00 0.07 0.40 -0.75 4.29 4.01 1ujvA19 GLU 69 HB2 0.00 0.12 0.11 -0.04 2.09 2.28 1ujvA19 GLU 69 HB3 0.00 0.05 0.05 -0.04 1.99 2.05 1ujvA19 GLU 69 HG2 0.02 -0.09 0.09 -0.04 2.34 2.31 1ujvA19 GLU 69 HG3 0.01 0.03 0.08 -0.04 2.34 2.42 1ujvA19 VAL 70 H -0.03 0.38 -0.28 -0.55 8.24 7.76 1ujvA19 VAL 70 HA -0.03 0.07 0.42 -0.75 4.13 3.83 1ujvA19 VAL 70 HB -0.10 0.08 0.09 -0.04 2.12 2.14 1ujvA19 VAL 70 HG13 -0.04 -0.02 -0.12 -0.04 0.97 0.76 1ujvA19 VAL 70 HG23 -0.01 0.05 -0.17 -0.04 0.95 0.78 1ujvA19 VAL 71 H -0.18 0.63 0.03 -0.55 8.24 8.18 1ujvA19 VAL 71 HA -0.15 -0.00 0.39 -0.75 4.13 3.61 1ujvA19 VAL 71 HB -0.12 0.10 0.09 -0.04 2.12 2.15 1ujvA19 VAL 71 HG13 -0.06 -0.00 -0.12 -0.04 0.97 0.74 1ujvA19 VAL 71 HG23 -0.46 0.02 -0.04 -0.04 0.95 0.43 1ujvA19 ASP 72 H -0.04 0.32 -0.60 -0.55 8.40 7.53 1ujvA19 ASP 72 HA -0.01 0.02 0.37 -0.75 4.63 4.26 1ujvA19 ASP 72 HB2 -0.01 0.08 0.10 -0.04 2.71 2.85 1ujvA19 ASP 72 HB3 -0.00 0.12 0.11 -0.04 2.70 2.88 1ujvA19 ILE 73 H -0.01 0.43 -0.15 -0.55 8.25 7.97 1ujvA19 ILE 73 HA 0.02 0.02 0.53 -0.75 4.18 3.99 1ujvA19 ILE 73 HB -0.01 0.15 0.20 -0.04 1.89 2.20 1ujvA19 ILE 73 HG12 0.01 -0.03 0.04 -0.04 1.49 1.47 1ujvA19 ILE 73 HG13 -0.00 0.13 0.12 -0.04 1.21 1.42 1ujvA19 ILE 73 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 1ujvA19 ILE 73 HD13 -0.00 -0.03 -0.04 -0.04 0.88 0.77 1ujvA19 LEU 74 H 0.01 0.28 -0.07 -0.55 8.37 8.03 1ujvA19 LEU 74 HA 0.28 0.01 0.33 -0.75 4.35 4.21 1ujvA19 LEU 74 HB2 0.00 0.15 0.05 -0.04 1.64 1.80 1ujvA19 LEU 74 HB3 0.29 -0.07 -0.02 -0.04 1.64 1.79 1ujvA19 LEU 74 HG -0.30 -0.05 -0.07 -0.04 1.64 1.17 1ujvA19 LEU 74 HD13 -0.07 -0.02 -0.11 -0.04 0.93 0.69 1ujvA19 LEU 74 HD23 -0.12 -0.02 -0.14 -0.04 0.89 0.58 1ujvA19 LYS 75 H 0.03 0.31 -0.38 -0.55 8.42 7.82 1ujvA19 LYS 75 HA 0.01 -0.02 0.55 -0.75 4.32 4.12 1ujvA19 LYS 75 HB2 0.00 0.04 0.21 -0.04 1.87 2.08 1ujvA19 LYS 75 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.73 1ujvA19 LYS 75 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.37 1ujvA19 LYS 75 HG3 -0.01 0.10 -0.01 -0.04 1.46 1.50 1ujvA19 LYS 75 HD2 -0.01 -0.06 -0.09 -0.04 1.69 1.49 1ujvA19 LYS 75 HD3 -0.01 -0.04 -0.19 -0.04 1.68 1.40 1ujvA19 LYS 75 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1ujvA19 LYS 75 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.86 1ujvA19 ASP 76 H 0.02 0.66 0.03 -0.55 8.40 8.57 1ujvA19 ASP 76 HA 0.01 -0.05 0.34 -0.75 4.63 4.17 1ujvA19 ASP 76 HB2 0.02 0.12 0.22 -0.04 2.71 3.04 1ujvA19 ASP 76 HB3 0.02 -0.08 0.01 -0.04 2.70 2.60 1ujvA19 CYS 77 H 0.07 0.40 -0.28 -0.55 8.50 8.14 1ujvA19 CYS 77 HA 0.05 -0.05 0.17 -0.75 4.58 4.00 1ujvA19 CYS 77 HB2 0.22 0.11 0.03 -0.04 2.97 3.29 1ujvA19 CYS 77 HB3 0.16 0.00 -0.09 -0.04 2.97 3.01 1ujvA19 PRO 78 HA -0.02 0.05 0.36 -0.51 4.44 4.31 1ujvA19 PRO 78 HB2 -0.01 0.07 -0.05 -0.04 2.28 2.25 1ujvA19 PRO 78 HB3 -0.00 0.00 0.10 -0.04 2.02 2.08 1ujvA19 PRO 78 HG2 0.02 0.02 0.12 -0.04 2.03 2.14 1ujvA19 PRO 78 HG3 0.01 -0.00 0.09 -0.04 2.03 2.09 1ujvA19 PRO 78 HD2 0.05 0.04 0.16 -0.04 3.68 3.89 1ujvA19 PRO 78 HD3 0.02 0.13 0.18 -0.04 3.65 3.94 1ujvA19 ILE 79 H -0.05 0.10 0.22 -0.55 8.25 7.96 1ujvA19 ILE 79 HA -0.15 0.07 0.53 -0.75 4.18 3.88 1ujvA19 ILE 79 HB -0.05 -0.08 0.18 -0.04 1.89 1.90 1ujvA19 ILE 79 HG12 -0.10 0.13 0.10 -0.04 1.49 1.58 1ujvA19 ILE 79 HG13 -0.07 -0.05 0.08 -0.04 1.21 1.14 1ujvA19 ILE 79 HG23 -0.06 0.02 -0.05 -0.04 0.93 0.79 1ujvA19 ILE 79 HD13 -0.13 -0.01 -0.11 -0.04 0.88 0.59 1ujvA19 GLY 80 H -0.10 0.69 0.34 -0.55 8.43 8.82 1ujvA19 GLY 80 HA2 -0.03 -0.03 0.29 -0.51 4.01 3.72 1ujvA19 GLY 80 HA3 -0.03 -0.01 0.40 -0.51 4.01 3.87 1ujvA19 SER 81 H -0.03 0.37 -0.10 -0.55 8.46 8.14 1ujvA19 SER 81 HA 0.01 0.05 0.58 -0.75 4.49 4.37 1ujvA19 SER 81 HB2 0.01 0.15 0.05 -0.04 3.95 4.12 1ujvA19 SER 81 HB3 0.03 0.10 0.11 -0.04 3.93 4.13 1ujvA19 GLU 82 H 0.03 0.09 0.09 -0.55 8.60 8.26 1ujvA19 GLU 82 HA 0.07 0.27 0.76 -0.75 4.29 4.64 1ujvA19 GLU 82 HB2 0.03 -0.03 0.09 -0.04 2.09 2.14 1ujvA19 GLU 82 HB3 0.04 -0.04 -0.09 -0.04 1.99 1.86 1ujvA19 GLU 82 HG2 0.03 -0.04 -0.05 -0.04 2.34 2.24 1ujvA19 GLU 82 HG3 0.04 0.07 -0.07 -0.04 2.34 2.34 1ujvA19 THR 83 H 0.11 0.56 0.32 -0.55 8.28 8.73 1ujvA19 THR 83 HA 0.09 0.07 0.66 -0.75 4.39 4.46 1ujvA19 THR 83 HB 0.33 -0.01 0.04 -0.04 4.32 4.65 1ujvA19 THR 83 HG23 0.15 -0.01 -0.09 -0.04 1.22 1.23 1ujvA19 SER 84 H 0.04 0.16 0.17 -0.55 8.46 8.28 1ujvA19 SER 84 HA 0.02 0.12 0.54 -0.75 4.49 4.41 1ujvA19 SER 84 HB2 0.01 -0.16 0.15 -0.04 3.95 3.91 1ujvA19 SER 84 HB3 0.01 0.07 0.03 -0.04 3.93 4.00 1ujvA19 LEU 85 H -0.01 0.48 0.39 -0.55 8.37 8.68 1ujvA19 LEU 85 HA -0.02 0.16 1.07 -0.75 4.35 4.81 1ujvA19 LEU 85 HB2 -0.06 0.11 0.12 -0.04 1.64 1.77 1ujvA19 LEU 85 HB3 -0.06 -0.04 -0.06 -0.04 1.64 1.44 1ujvA19 LEU 85 HG -0.04 0.07 0.13 -0.04 1.64 1.76 1ujvA19 LEU 85 HD13 -0.08 0.01 -0.19 -0.04 0.93 0.63 1ujvA19 LEU 85 HD23 -0.12 -0.01 -0.11 -0.04 0.89 0.60 1ujvA19 ILE 86 H -0.01 0.64 0.35 -0.55 8.25 8.68 1ujvA19 ILE 86 HA -0.01 0.28 0.95 -0.75 4.18 4.64 1ujvA19 ILE 86 HB 0.00 -0.16 0.07 -0.04 1.89 1.76 1ujvA19 ILE 86 HG12 -0.01 0.14 -0.24 -0.04 1.49 1.35 1ujvA19 ILE 86 HG13 -0.00 -0.11 -0.44 -0.04 1.21 0.61 1ujvA19 ILE 86 HG23 -0.00 0.04 -0.24 -0.04 0.93 0.69 1ujvA19 ILE 86 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.71 1ujvA19 ILE 87 H -0.01 0.85 0.33 -0.55 8.25 8.87 1ujvA19 ILE 87 HA 0.02 0.15 0.94 -0.75 4.18 4.55 1ujvA19 ILE 87 HB 0.00 -0.07 -0.29 -0.04 1.89 1.49 1ujvA19 ILE 87 HG12 -0.04 -0.03 -0.12 -0.04 1.49 1.27 1ujvA19 ILE 87 HG13 -0.02 0.13 -0.03 -0.04 1.21 1.26 1ujvA19 ILE 87 HG23 -0.04 0.01 -0.31 -0.04 0.93 0.55 1ujvA19 ILE 87 HD13 0.00 -0.00 -0.25 -0.04 0.88 0.58 1ujvA19 HIS 88 H 0.11 0.46 0.19 -0.55 8.41 8.63 1ujvA19 HIS 88 HA -0.01 0.09 0.48 -0.75 4.63 4.44 1ujvA19 HIS 88 HB2 -0.01 0.11 0.14 -0.04 3.26 3.47 1ujvA19 HIS 88 HB3 -0.01 -0.07 0.25 -0.04 3.20 3.34 1ujvA19 HIS 88 HD2 -0.00 -0.03 -0.02 -0.04 6.97 6.87 1ujvA19 HIS 88 HE1 -0.00 0.02 0.01 -0.04 7.75 7.73 1ujvA19 ARG 89 H 0.18 0.12 0.12 -0.55 8.46 8.33 1ujvA19 ARG 89 HA 0.03 0.05 0.34 -0.75 4.34 4.00 1ujvA19 ARG 89 HB2 0.03 -0.05 -0.12 -0.04 1.90 1.71 1ujvA19 ARG 89 HB3 -0.01 0.03 0.08 -0.04 1.80 1.87 1ujvA19 ARG 89 HG2 -0.01 -0.12 0.05 -0.04 1.67 1.55 1ujvA19 ARG 89 HG3 0.01 0.05 -0.00 -0.04 1.67 1.69 1ujvA19 ARG 89 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 1ujvA19 ARG 89 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 1ujvA19 GLY 90 H -0.04 0.09 0.25 -0.55 8.43 8.18 1ujvA19 GLY 90 HA2 -0.05 -0.06 0.33 -0.51 4.01 3.72 1ujvA19 GLY 90 HA3 -0.08 0.38 0.42 -0.51 4.01 4.23 1ujvA19 SER 91 H -0.03 -0.14 0.07 -0.55 8.46 7.82 1ujvA19 SER 91 HA -0.02 0.19 0.81 -0.75 4.49 4.72 1ujvA19 SER 91 HB2 -0.01 -0.01 -0.08 -0.04 3.95 3.81 1ujvA19 SER 91 HB3 -0.01 0.01 0.01 -0.04 3.93 3.89 1ujvA19 GLY 92 H -0.02 -0.21 0.12 -0.55 8.43 7.77 1ujvA19 GLY 92 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.78 1ujvA19 GLY 92 HA3 -0.01 0.16 0.48 -0.51 4.01 4.13 1ujvA19 PRO 93 HA -0.00 0.11 0.68 -0.51 4.44 4.72 1ujvA19 PRO 93 HB2 -0.00 -0.01 0.09 -0.04 2.28 2.31 1ujvA19 PRO 93 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1ujvA19 PRO 93 HG2 -0.01 0.08 -0.08 -0.04 2.03 1.98 1ujvA19 PRO 93 HG3 -0.01 0.02 0.03 -0.04 2.03 2.04 1ujvA19 PRO 93 HD2 -0.01 0.14 0.20 -0.04 3.68 3.97 1ujvA19 PRO 93 HD3 -0.01 0.06 0.13 -0.04 3.65 3.79 1ujvA19 SER 94 H -0.00 0.06 0.11 -0.55 8.46 8.08 1ujvA19 SER 94 HA -0.00 0.05 0.38 -0.75 4.49 4.16 1ujvA19 SER 94 HB2 -0.00 0.14 0.11 -0.04 3.95 4.15 1ujvA19 SER 94 HB3 -0.00 0.02 0.15 -0.04 3.93 4.06 1ujvA19 SER 95 H -0.00 -0.03 -0.04 -0.55 8.46 7.85 1ujvA19 SER 95 HA -0.00 0.20 0.60 -0.75 4.49 4.53 1ujvA19 SER 95 HB2 -0.00 0.12 0.04 -0.04 3.95 4.06 1ujvA19 SER 95 HB3 -0.00 -0.02 0.00 -0.04 3.93 3.87 1ujvA19 GLY 96 H -0.00 0.13 -0.01 -0.55 8.43 8.00 1ujvA19 GLY 96 HA2 -0.00 0.04 0.14 -0.51 4.01 3.67 1ujvA19 GLY 96 HA3 -0.00 0.19 0.39 -0.51 4.01 4.07