============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 14 1.000 72.929 -10.346 -17.162 -99.200 -91.000 HIS 15 0.900 77.654 -13.391 -20.292 -99.200 -91.000 TYR 17 0.840 78.466 -9.026 -9.726 -99.200 -91.000 HIS 25 0.900 70.515 -17.459 -19.373 -99.200 -91.000 HIS 42 0.900 83.845 1.517 -2.229 -99.200 -91.000 PHE 43 1.000 77.964 8.214 -6.641 -99.200 -91.000 PHE 70 1.000 73.993 -9.239 -20.997 -99.200 -91.000 PHE 73 1.000 75.413 -5.597 -16.485 -99.200 -91.000 PHE 76 1.000 70.105 -2.827 -10.603 -99.200 -91.000 HIS 85 0.900 75.309 13.228 -11.428 -99.200 -91.000 PHE 87 1.000 68.347 15.434 -4.183 -99.200 -91.000 PHE 88 1.000 75.329 14.736 -6.017 -99.200 -91.000 HIS 90 0.900 65.667 16.487 -13.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uwoA19 SER 1 HA -0.01 0.08 0.16 -0.75 4.49 3.97 1uwoA19 SER 1 HB2 -0.00 0.08 0.06 -0.04 3.95 4.04 1uwoA19 SER 1 HB3 -0.01 -0.25 0.01 -0.04 3.93 3.64 1uwoA19 GLU 2 H -0.01 0.14 0.10 -0.55 8.60 8.28 1uwoA19 GLU 2 HA -0.01 0.15 0.44 -0.75 4.29 4.11 1uwoA19 GLU 2 HB2 -0.01 0.05 0.16 -0.04 2.09 2.25 1uwoA19 GLU 2 HB3 -0.01 -0.16 0.21 -0.04 1.99 1.98 1uwoA19 GLU 2 HG2 -0.02 0.00 -0.07 -0.04 2.34 2.21 1uwoA19 GLU 2 HG3 -0.02 0.04 0.03 -0.04 2.34 2.34 1uwoA19 LEU 3 H -0.01 0.12 0.05 -0.55 8.37 7.97 1uwoA19 LEU 3 HA -0.02 0.13 0.41 -0.75 4.35 4.12 1uwoA19 LEU 3 HB2 -0.02 -0.03 0.10 -0.04 1.64 1.65 1uwoA19 LEU 3 HB3 -0.02 0.05 -0.07 -0.04 1.64 1.55 1uwoA19 LEU 3 HG -0.03 0.03 -0.00 -0.04 1.64 1.60 1uwoA19 LEU 3 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 1uwoA19 LEU 3 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 1uwoA19 GLU 4 H -0.01 -0.01 -0.35 -0.55 8.60 7.69 1uwoA19 GLU 4 HA -0.01 0.04 0.33 -0.75 4.29 3.90 1uwoA19 GLU 4 HB2 -0.01 -0.10 0.06 -0.04 2.09 2.00 1uwoA19 GLU 4 HB3 -0.00 0.25 0.04 -0.04 1.99 2.23 1uwoA19 GLU 4 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 1uwoA19 GLU 4 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.29 1uwoA19 LYS 5 H -0.00 0.50 -0.18 -0.55 8.42 8.18 1uwoA19 LYS 5 HA 0.01 -0.01 0.43 -0.75 4.32 4.00 1uwoA19 LYS 5 HB2 -0.00 0.45 0.24 -0.04 1.87 2.52 1uwoA19 LYS 5 HB3 -0.00 -0.03 0.00 -0.04 1.79 1.72 1uwoA19 LYS 5 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 1uwoA19 LYS 5 HG3 0.01 -0.07 0.08 -0.04 1.46 1.43 1uwoA19 LYS 5 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 1uwoA19 LYS 5 HD3 -0.00 0.21 0.08 -0.04 1.68 1.93 1uwoA19 LYS 5 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 1uwoA19 LYS 5 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 1uwoA19 ALA 6 H -0.00 0.51 -0.19 -0.55 8.40 8.17 1uwoA19 ALA 6 HA 0.00 -0.01 0.37 -0.75 4.34 3.94 1uwoA19 ALA 6 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.46 1uwoA19 MET 7 H 0.01 0.34 -0.99 -0.55 8.47 7.28 1uwoA19 MET 7 HA 0.04 -0.04 0.61 -0.75 4.52 4.37 1uwoA19 MET 7 HB2 0.00 0.32 0.25 -0.04 2.15 2.67 1uwoA19 MET 7 HB3 0.01 -0.05 0.11 -0.04 2.03 2.06 1uwoA19 MET 7 HG2 -0.02 -0.03 -0.02 -0.04 2.63 2.52 1uwoA19 MET 7 HG3 -0.00 -0.10 0.03 -0.04 2.56 2.44 1uwoA19 MET 7 HE3 -0.02 -0.01 -0.25 -0.04 2.10 1.78 1uwoA19 VAL 8 H 0.03 0.47 0.16 -0.55 8.24 8.35 1uwoA19 VAL 8 HA 0.05 -0.02 0.33 -0.75 4.13 3.74 1uwoA19 VAL 8 HB 0.03 0.05 0.12 -0.04 2.12 2.28 1uwoA19 VAL 8 HG13 0.04 -0.01 -0.02 -0.04 0.97 0.94 1uwoA19 VAL 8 HG23 0.02 -0.01 0.09 -0.04 0.95 1.01 1uwoA19 ALA 9 H 0.04 0.43 -0.38 -0.55 8.40 7.95 1uwoA19 ALA 9 HA 0.06 0.03 0.43 -0.75 4.34 4.10 1uwoA19 ALA 9 HB3 0.04 0.05 0.04 -0.04 1.41 1.49 1uwoA19 LEU 10 H 0.09 0.40 -0.10 -0.55 8.37 8.22 1uwoA19 LEU 10 HA 0.33 -0.04 0.37 -0.75 4.35 4.26 1uwoA19 LEU 10 HB2 0.14 0.22 0.39 -0.04 1.64 2.34 1uwoA19 LEU 10 HB3 0.34 -0.13 0.05 -0.04 1.64 1.86 1uwoA19 LEU 10 HG 0.04 -0.04 0.14 -0.04 1.64 1.74 1uwoA19 LEU 10 HD13 -0.05 -0.04 0.06 -0.04 0.93 0.86 1uwoA19 LEU 10 HD23 -0.29 -0.04 0.00 -0.04 0.89 0.52 1uwoA19 ILE 11 H 0.25 0.46 0.03 -0.55 8.25 8.44 1uwoA19 ILE 11 HA 0.54 -0.10 0.33 -0.75 4.18 4.20 1uwoA19 ILE 11 HB 0.13 0.18 -0.02 -0.04 1.89 2.13 1uwoA19 ILE 11 HG12 -0.13 -0.08 0.04 -0.04 1.49 1.28 1uwoA19 ILE 11 HG13 0.14 0.01 0.07 -0.04 1.21 1.38 1uwoA19 ILE 11 HG23 0.09 -0.02 -0.08 -0.04 0.93 0.88 1uwoA19 ILE 11 HD13 -0.10 -0.00 -0.06 -0.04 0.88 0.68 1uwoA19 ASP 12 H 0.10 0.40 -0.71 -0.55 8.40 7.64 1uwoA19 ASP 12 HA 0.08 -0.05 0.45 -0.75 4.63 4.35 1uwoA19 ASP 12 HB2 0.07 0.31 0.38 -0.04 2.71 3.43 1uwoA19 ASP 12 HB3 0.06 -0.11 0.04 -0.04 2.70 2.64 1uwoA19 VAL 13 H 0.03 0.67 0.13 -0.55 8.24 8.53 1uwoA19 VAL 13 HA 0.05 -0.02 0.46 -0.75 4.13 3.86 1uwoA19 VAL 13 HB 0.06 0.16 0.19 -0.04 2.12 2.49 1uwoA19 VAL 13 HG13 -0.41 -0.04 -0.18 -0.04 0.97 0.31 1uwoA19 VAL 13 HG23 0.08 -0.01 0.05 -0.04 0.95 1.03 1uwoA19 PHE 14 H -0.41 0.48 -0.41 -0.55 8.34 7.44 1uwoA19 PHE 14 HA -0.85 -0.05 0.37 -0.75 4.62 3.33 1uwoA19 PHE 14 HB2 -1.69 -0.05 0.02 -0.04 3.15 1.39 1uwoA19 PHE 14 HB3 -1.12 0.19 0.09 -0.04 3.06 2.18 1uwoA19 PHE 14 HD2 -1.04 0.03 -0.08 -0.04 7.28 6.14 1uwoA19 PHE 14 HE2 -0.08 -0.02 -0.11 -0.04 7.38 7.12 1uwoA19 PHE 14 HZ -0.05 -0.00 -0.20 -0.04 7.32 7.03 1uwoA19 HIS 15 H -0.26 0.51 -0.10 -0.55 8.41 8.02 1uwoA19 HIS 15 HA -0.23 0.04 0.40 -0.75 4.63 4.09 1uwoA19 HIS 15 HB2 -0.00 0.12 0.15 -0.04 3.26 3.49 1uwoA19 HIS 15 HB3 -0.04 -0.01 0.01 -0.04 3.20 3.12 1uwoA19 HIS 15 HD2 0.03 0.00 -0.12 -0.04 6.97 6.84 1uwoA19 HIS 15 HE1 0.20 -0.04 -0.03 -0.04 7.75 7.84 1uwoA19 GLN 16 H -0.00 0.48 -0.18 -0.55 8.47 8.22 1uwoA19 GLN 16 HA -0.02 0.09 0.44 -0.75 4.36 4.11 1uwoA19 GLN 16 HB2 0.12 -0.07 0.15 -0.04 2.15 2.31 1uwoA19 GLN 16 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 1uwoA19 GLN 16 HG2 0.05 -0.01 0.12 -0.04 2.40 2.52 1uwoA19 GLN 16 HG3 0.06 -0.02 -0.09 -0.04 2.39 2.29 1uwoA19 GLN 16 HE21 0.05 -0.01 -0.11 -0.04 6.97 6.85 1uwoA19 GLN 16 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 1uwoA19 TYR 17 H 0.23 0.51 0.04 -0.55 8.29 8.52 1uwoA19 TYR 17 HA -0.11 0.02 0.34 -0.75 4.56 4.06 1uwoA19 TYR 17 HB2 -0.24 0.19 0.13 -0.04 3.06 3.10 1uwoA19 TYR 17 HB3 -0.16 -0.13 -0.06 -0.04 2.98 2.59 1uwoA19 TYR 17 HD2 -0.09 0.04 0.12 -0.04 7.15 7.18 1uwoA19 TYR 17 HE2 -0.04 -0.02 -0.07 -0.04 6.85 6.68 1uwoA19 SER 18 H -0.22 0.42 -0.50 -0.55 8.46 7.62 1uwoA19 SER 18 HA -0.16 -0.02 0.36 -0.75 4.49 3.91 1uwoA19 SER 18 HB2 -0.61 0.42 -0.01 -0.04 3.95 3.71 1uwoA19 SER 18 HB3 -0.24 0.11 -0.22 -0.04 3.93 3.54 1uwoA19 GLY 19 H -0.11 0.41 -0.44 -0.55 8.43 7.75 1uwoA19 GLY 19 HA2 -0.08 0.00 0.36 -0.51 4.01 3.79 1uwoA19 GLY 19 HA3 -0.07 0.03 0.35 -0.51 4.01 3.81 1uwoA19 ARG 20 H -0.09 0.31 -0.81 -0.55 8.46 7.31 1uwoA19 ARG 20 HA -0.07 0.07 0.53 -0.75 4.34 4.12 1uwoA19 ARG 20 HB2 -0.09 0.01 0.11 -0.04 1.90 1.89 1uwoA19 ARG 20 HB3 -0.09 -0.09 0.06 -0.04 1.80 1.64 1uwoA19 ARG 20 HG2 -0.15 -0.05 -0.03 -0.04 1.67 1.39 1uwoA19 ARG 20 HG3 -0.14 0.16 -0.02 -0.04 1.67 1.62 1uwoA19 ARG 20 HD2 -0.48 -0.07 -0.04 -0.04 3.22 2.58 1uwoA19 ARG 20 HD3 -0.22 0.12 0.19 -0.04 3.22 3.27 1uwoA19 GLU 21 H -0.06 0.30 -0.01 -0.55 8.60 8.28 1uwoA19 GLU 21 HA -0.03 0.04 0.63 -0.75 4.29 4.18 1uwoA19 GLU 21 HB2 -0.04 0.05 0.27 -0.04 2.09 2.33 1uwoA19 GLU 21 HB3 -0.02 -0.21 0.20 -0.04 1.99 1.91 1uwoA19 GLU 21 HG2 -0.01 0.02 0.16 -0.04 2.34 2.46 1uwoA19 GLU 21 HG3 -0.01 -0.08 0.09 -0.04 2.34 2.30 1uwoA19 GLY 22 H -0.02 0.12 0.20 -0.55 8.43 8.19 1uwoA19 GLY 22 HA2 -0.02 0.13 0.28 -0.51 4.01 3.89 1uwoA19 GLY 22 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.79 1uwoA19 ASP 23 H -0.01 -0.15 -0.73 -0.55 8.40 6.98 1uwoA19 ASP 23 HA 0.02 0.09 0.43 -0.75 4.63 4.41 1uwoA19 ASP 23 HB2 0.01 -0.08 0.06 -0.04 2.71 2.65 1uwoA19 ASP 23 HB3 0.04 -0.08 -0.11 -0.04 2.70 2.51 1uwoA19 LYS 24 H -0.02 0.09 -0.00 -0.55 8.42 7.93 1uwoA19 LYS 24 HA -0.08 0.23 0.07 -0.75 4.32 3.80 1uwoA19 LYS 24 HB2 -0.04 0.17 0.30 -0.04 1.87 2.26 1uwoA19 LYS 24 HB3 -0.08 -0.10 0.08 -0.04 1.79 1.65 1uwoA19 LYS 24 HG2 -0.05 0.03 -0.11 -0.04 1.46 1.29 1uwoA19 LYS 24 HG3 -0.03 0.02 -0.83 -0.04 1.46 0.58 1uwoA19 LYS 24 HD2 -0.02 0.16 -0.10 -0.04 1.69 1.69 1uwoA19 LYS 24 HD3 -0.03 -0.08 -0.04 -0.04 1.68 1.48 1uwoA19 LYS 24 HE2 -0.03 0.08 -0.06 -0.04 2.99 2.94 1uwoA19 LYS 24 HE3 -0.02 -0.08 -0.01 -0.04 2.99 2.83 1uwoA19 HIS 25 H -0.04 -0.02 0.07 -0.55 8.41 7.88 1uwoA19 HIS 25 HA -0.04 0.08 0.43 -0.75 4.63 4.35 1uwoA19 HIS 25 HB2 -0.00 0.17 -0.61 -0.04 3.26 2.78 1uwoA19 HIS 25 HB3 0.02 -0.07 -0.16 -0.04 3.20 2.95 1uwoA19 HIS 25 HD2 0.20 -0.11 0.10 -0.04 6.97 7.11 1uwoA19 HIS 25 HE1 0.05 -0.02 0.02 -0.04 7.75 7.76 1uwoA19 LYS 26 H 0.01 0.07 0.19 -0.55 8.42 8.13 1uwoA19 LYS 26 HA -0.07 0.15 0.73 -0.75 4.32 4.38 1uwoA19 LYS 26 HB2 0.08 -0.16 0.14 -0.04 1.87 1.90 1uwoA19 LYS 26 HB3 0.14 0.17 0.03 -0.04 1.79 2.08 1uwoA19 LYS 26 HG2 0.04 -0.14 0.04 -0.04 1.46 1.36 1uwoA19 LYS 26 HG3 0.04 0.02 -0.08 -0.04 1.46 1.41 1uwoA19 LYS 26 HD2 0.03 0.02 -0.13 -0.04 1.69 1.57 1uwoA19 LYS 26 HD3 0.07 -0.03 -0.33 -0.04 1.68 1.35 1uwoA19 LYS 26 HE2 0.06 -0.01 -0.13 -0.04 2.99 2.87 1uwoA19 LYS 26 HE3 0.02 0.01 -0.08 -0.04 2.99 2.90 1uwoA19 LEU 27 H 0.07 0.08 0.18 -0.55 8.37 8.16 1uwoA19 LEU 27 HA -0.01 0.25 0.76 -0.75 4.35 4.60 1uwoA19 LEU 27 HB2 0.12 -0.06 0.02 -0.04 1.64 1.68 1uwoA19 LEU 27 HB3 0.07 -0.15 -0.03 -0.04 1.64 1.49 1uwoA19 LEU 27 HG -0.08 -0.02 -0.17 -0.04 1.64 1.33 1uwoA19 LEU 27 HD13 0.08 0.01 -0.13 -0.04 0.93 0.85 1uwoA19 LEU 27 HD23 -0.02 0.06 -0.25 -0.04 0.89 0.63 1uwoA19 LYS 28 H 0.04 0.08 0.06 -0.55 8.42 8.05 1uwoA19 LYS 28 HA 0.05 0.48 1.05 -0.75 4.32 5.14 1uwoA19 LYS 28 HB2 0.02 0.08 0.22 -0.04 1.87 2.16 1uwoA19 LYS 28 HB3 0.02 0.09 0.00 -0.04 1.79 1.86 1uwoA19 LYS 28 HG2 0.01 0.07 0.10 -0.04 1.46 1.60 1uwoA19 LYS 28 HG3 0.02 -0.27 0.19 -0.04 1.46 1.36 1uwoA19 LYS 28 HD2 0.01 0.00 0.11 -0.04 1.69 1.77 1uwoA19 LYS 28 HD3 0.02 0.00 0.19 -0.04 1.68 1.86 1uwoA19 LYS 28 HE2 0.01 0.05 0.07 -0.04 2.99 3.08 1uwoA19 LYS 28 HE3 0.01 -0.00 0.07 -0.04 2.99 3.03 1uwoA19 LYS 29 H 0.09 0.20 -0.12 -0.55 8.42 8.04 1uwoA19 LYS 29 HA 0.11 0.05 0.38 -0.75 4.32 4.10 1uwoA19 LYS 29 HB2 0.05 0.07 -0.05 -0.04 1.87 1.90 1uwoA19 LYS 29 HB3 0.04 0.20 0.22 -0.04 1.79 2.21 1uwoA19 LYS 29 HG2 0.04 0.07 0.03 -0.04 1.46 1.56 1uwoA19 LYS 29 HG3 0.06 -0.04 -0.22 -0.04 1.46 1.22 1uwoA19 LYS 29 HD2 0.08 -0.07 0.04 -0.04 1.69 1.70 1uwoA19 LYS 29 HD3 0.05 0.06 0.01 -0.04 1.68 1.76 1uwoA19 LYS 29 HE2 0.06 -0.07 -0.07 -0.04 2.99 2.87 1uwoA19 LYS 29 HE3 0.05 0.06 -0.02 -0.04 2.99 3.03 1uwoA19 SER 30 H 0.04 0.51 0.42 -0.55 8.46 8.89 1uwoA19 SER 30 HA 0.04 0.05 0.36 -0.75 4.49 4.18 1uwoA19 SER 30 HB2 0.02 0.04 0.06 -0.04 3.95 4.03 1uwoA19 SER 30 HB3 0.02 0.06 0.19 -0.04 3.93 4.17 1uwoA19 GLU 31 H 0.05 0.09 -0.54 -0.55 8.60 7.65 1uwoA19 GLU 31 HA 0.08 0.15 0.37 -0.75 4.29 4.14 1uwoA19 GLU 31 HB2 0.05 -0.42 0.07 -0.04 2.09 1.75 1uwoA19 GLU 31 HB3 0.10 0.08 -0.07 -0.04 1.99 2.06 1uwoA19 GLU 31 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 1uwoA19 GLU 31 HG3 0.01 0.15 0.03 -0.04 2.34 2.49 1uwoA19 LEU 32 H 0.08 0.05 -0.41 -0.55 8.37 7.55 1uwoA19 LEU 32 HA -0.10 0.02 0.35 -0.75 4.35 3.87 1uwoA19 LEU 32 HB2 0.17 0.15 0.23 -0.04 1.64 2.14 1uwoA19 LEU 32 HB3 0.18 0.01 0.02 -0.04 1.64 1.81 1uwoA19 LEU 32 HG 0.16 -0.19 -0.01 -0.04 1.64 1.56 1uwoA19 LEU 32 HD13 0.28 -0.02 0.01 -0.04 0.93 1.15 1uwoA19 LEU 32 HD23 0.35 0.00 -0.04 -0.04 0.89 1.17 1uwoA19 LYS 33 H 0.05 0.35 -0.01 -0.55 8.42 8.25 1uwoA19 LYS 33 HA -0.03 -0.05 0.29 -0.75 4.32 3.78 1uwoA19 LYS 33 HB2 0.05 -0.06 0.07 -0.04 1.87 1.89 1uwoA19 LYS 33 HB3 0.04 0.08 0.05 -0.04 1.79 1.91 1uwoA19 LYS 33 HG2 0.03 0.02 -0.04 -0.04 1.46 1.43 1uwoA19 LYS 33 HG3 0.02 0.05 -0.18 -0.04 1.46 1.31 1uwoA19 LYS 33 HD2 0.05 -0.13 0.01 -0.04 1.69 1.57 1uwoA19 LYS 33 HD3 0.03 0.12 -0.01 -0.04 1.68 1.79 1uwoA19 LYS 33 HE2 0.00 -0.03 0.12 -0.04 2.99 3.04 1uwoA19 LYS 33 HE3 0.02 -0.14 0.02 -0.04 2.99 2.85 1uwoA19 GLU 34 H 0.04 0.39 -0.63 -0.55 8.60 7.85 1uwoA19 GLU 34 HA 0.06 -0.00 0.36 -0.75 4.29 3.96 1uwoA19 GLU 34 HB2 0.08 0.19 0.20 -0.04 2.09 2.52 1uwoA19 GLU 34 HB3 0.30 0.01 0.14 -0.04 1.99 2.40 1uwoA19 GLU 34 HG2 0.03 -0.01 0.03 -0.04 2.34 2.34 1uwoA19 GLU 34 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.27 1uwoA19 LEU 35 H 0.10 0.58 0.07 -0.55 8.37 8.57 1uwoA19 LEU 35 HA -0.01 0.03 0.38 -0.75 4.35 3.99 1uwoA19 LEU 35 HB2 -1.01 0.03 0.13 -0.04 1.64 0.76 1uwoA19 LEU 35 HB3 -0.36 -0.03 0.15 -0.04 1.64 1.36 1uwoA19 LEU 35 HG -0.26 -0.05 -0.24 -0.04 1.64 1.05 1uwoA19 LEU 35 HD13 -1.16 0.02 -0.02 -0.04 0.93 -0.28 1uwoA19 LEU 35 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.67 1uwoA19 ILE 36 H -0.23 0.52 -0.10 -0.55 8.25 7.89 1uwoA19 ILE 36 HA -0.14 -0.06 0.27 -0.75 4.18 3.50 1uwoA19 ILE 36 HB -0.11 0.14 0.04 -0.04 1.89 1.92 1uwoA19 ILE 36 HG12 -0.16 -0.04 -0.07 -0.04 1.49 1.18 1uwoA19 ILE 36 HG13 -0.49 -0.03 -0.05 -0.04 1.21 0.59 1uwoA19 ILE 36 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.72 1uwoA19 ILE 36 HD13 -0.79 -0.01 -0.29 -0.04 0.88 -0.25 1uwoA19 ASN 37 H -0.01 0.50 -0.82 -0.55 8.53 7.66 1uwoA19 ASN 37 HA 0.04 -0.12 0.57 -0.75 4.76 4.49 1uwoA19 ASN 37 HB2 0.06 0.20 0.21 -0.04 2.88 3.30 1uwoA19 ASN 37 HB3 0.07 -0.15 0.10 -0.04 2.79 2.77 1uwoA19 ASN 37 HD21 0.03 -0.18 -0.20 -0.04 7.03 6.64 1uwoA19 ASN 37 HD22 0.04 -0.12 -0.06 -0.04 7.74 7.56 1uwoA19 ASN 38 H 0.05 0.56 0.21 -0.55 8.53 8.80 1uwoA19 ASN 38 HA 0.01 0.08 0.74 -0.75 4.76 4.83 1uwoA19 ASN 38 HB2 0.18 0.05 0.15 -0.04 2.88 3.22 1uwoA19 ASN 38 HB3 0.11 -0.02 0.22 -0.04 2.79 3.06 1uwoA19 ASN 38 HD21 0.08 0.09 -0.01 -0.04 7.03 7.15 1uwoA19 ASN 38 HD22 0.05 -0.02 -0.03 -0.04 7.74 7.70 1uwoA19 GLU 39 H -0.03 0.05 -0.66 -0.55 8.60 7.41 1uwoA19 GLU 39 HA -0.04 0.22 0.88 -0.75 4.29 4.59 1uwoA19 GLU 39 HB2 -0.06 -0.03 -0.05 -0.04 2.09 1.91 1uwoA19 GLU 39 HB3 -0.09 0.00 -0.25 -0.04 1.99 1.61 1uwoA19 GLU 39 HG2 -0.08 0.04 -0.00 -0.04 2.34 2.25 1uwoA19 GLU 39 HG3 -0.08 0.07 -0.24 -0.04 2.34 2.05 1uwoA19 LEU 40 H -0.05 0.32 0.05 -0.55 8.37 8.14 1uwoA19 LEU 40 HA -0.10 0.15 0.51 -0.75 4.35 4.16 1uwoA19 LEU 40 HB2 0.04 0.21 0.15 -0.04 1.64 2.01 1uwoA19 LEU 40 HB3 0.14 -0.07 0.02 -0.04 1.64 1.69 1uwoA19 LEU 40 HG -0.06 0.05 -0.04 -0.04 1.64 1.55 1uwoA19 LEU 40 HD13 -0.03 0.05 0.02 -0.04 0.93 0.92 1uwoA19 LEU 40 HD23 0.13 -0.02 -0.16 -0.04 0.89 0.80 1uwoA19 SER 41 H -0.11 0.08 -0.34 -0.55 8.46 7.54 1uwoA19 SER 41 HA -0.47 0.08 0.25 -0.75 4.49 3.60 1uwoA19 SER 41 HB2 -0.13 0.05 -0.42 -0.04 3.95 3.41 1uwoA19 SER 41 HB3 -0.09 0.10 0.48 -0.04 3.93 4.38 1uwoA19 HIS 42 H -0.11 0.30 0.14 -0.55 8.41 8.20 1uwoA19 HIS 42 HA 0.04 -0.07 0.42 -0.75 4.63 4.26 1uwoA19 HIS 42 HB2 0.07 0.30 0.27 -0.04 3.26 3.87 1uwoA19 HIS 42 HB3 0.04 -0.07 0.16 -0.04 3.20 3.28 1uwoA19 HIS 42 HD2 0.04 0.06 -0.09 -0.04 6.97 6.94 1uwoA19 HIS 42 HE1 0.02 0.02 -0.02 -0.04 7.75 7.73 1uwoA19 PHE 43 H 0.18 0.14 -1.10 -0.55 8.34 7.01 1uwoA19 PHE 43 HA 0.02 0.11 0.31 -0.75 4.62 4.30 1uwoA19 PHE 43 HB2 -0.04 0.27 -0.01 -0.04 3.15 3.32 1uwoA19 PHE 43 HB3 -0.03 -0.06 -0.09 -0.04 3.06 2.84 1uwoA19 PHE 43 HD2 -0.03 0.02 0.02 -0.04 7.28 7.25 1uwoA19 PHE 43 HE2 -0.09 0.01 0.04 -0.04 7.38 7.30 1uwoA19 PHE 43 HZ -0.27 -0.00 0.04 -0.04 7.32 7.04 1uwoA19 LEU 44 H 0.11 -0.05 -0.79 -0.55 8.37 7.10 1uwoA19 LEU 44 HA -0.01 0.08 0.42 -0.75 4.35 4.09 1uwoA19 LEU 44 HB2 0.04 -0.08 0.16 -0.04 1.64 1.72 1uwoA19 LEU 44 HB3 0.02 0.03 0.11 -0.04 1.64 1.75 1uwoA19 LEU 44 HG 0.18 0.06 -0.66 -0.04 1.64 1.18 1uwoA19 LEU 44 HD13 0.07 -0.01 -0.19 -0.04 0.93 0.76 1uwoA19 LEU 44 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.86 1uwoA19 GLU 45 H 0.08 0.37 -0.08 -0.55 8.60 8.42 1uwoA19 GLU 45 HA 0.07 0.07 0.40 -0.75 4.29 4.07 1uwoA19 GLU 45 HB2 0.08 0.08 0.21 -0.04 2.09 2.42 1uwoA19 GLU 45 HB3 0.04 0.02 0.12 -0.04 1.99 2.13 1uwoA19 GLU 45 HG2 0.15 -0.01 0.14 -0.04 2.34 2.57 1uwoA19 GLU 45 HG3 0.18 0.04 0.11 -0.04 2.34 2.63 1uwoA19 GLU 46 H 0.02 0.14 -0.09 -0.55 8.60 8.13 1uwoA19 GLU 46 HA 0.02 0.15 0.58 -0.75 4.29 4.28 1uwoA19 GLU 46 HB2 0.01 -0.02 0.02 -0.04 2.09 2.06 1uwoA19 GLU 46 HB3 0.01 0.06 0.13 -0.04 1.99 2.15 1uwoA19 GLU 46 HG2 0.01 0.02 0.03 -0.04 2.34 2.35 1uwoA19 GLU 46 HG3 0.01 -0.01 -0.09 -0.04 2.34 2.21 1uwoA19 ILE 47 H 0.02 0.19 -1.27 -0.55 8.25 6.64 1uwoA19 ILE 47 HA 0.01 -0.02 0.36 -0.75 4.18 3.78 1uwoA19 ILE 47 HB 0.01 0.08 0.26 -0.04 1.89 2.20 1uwoA19 ILE 47 HG12 0.04 0.04 -0.04 -0.04 1.49 1.49 1uwoA19 ILE 47 HG13 0.02 0.07 -0.65 -0.04 1.21 0.61 1uwoA19 ILE 47 HG23 0.02 -0.08 0.12 -0.04 0.93 0.95 1uwoA19 ILE 47 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.81 1uwoA19 LYS 48 H -0.03 0.16 0.11 -0.55 8.42 8.10 1uwoA19 LYS 48 HA -0.03 0.10 0.28 -0.75 4.32 3.92 1uwoA19 LYS 48 HB2 -0.05 0.08 0.01 -0.04 1.87 1.88 1uwoA19 LYS 48 HB3 -0.06 0.08 0.13 -0.04 1.79 1.90 1uwoA19 LYS 48 HG2 -0.05 0.07 0.12 -0.04 1.46 1.56 1uwoA19 LYS 48 HG3 -0.03 -0.37 0.03 -0.04 1.46 1.06 1uwoA19 LYS 48 HD2 -0.06 -0.07 -0.07 -0.04 1.69 1.45 1uwoA19 LYS 48 HD3 -0.08 0.10 -0.05 -0.04 1.68 1.61 1uwoA19 LYS 48 HE2 -0.06 0.02 0.04 -0.04 2.99 2.95 1uwoA19 LYS 48 HE3 -0.06 -0.03 0.00 -0.04 2.99 2.86 1uwoA19 GLU 49 H -0.01 -0.34 -0.74 -0.55 8.60 6.97 1uwoA19 GLU 49 HA -0.01 0.17 0.29 -0.75 4.29 3.99 1uwoA19 GLU 49 HB2 -0.03 0.03 -0.55 -0.04 2.09 1.49 1uwoA19 GLU 49 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.96 1uwoA19 GLU 49 HG2 -0.01 -0.02 0.13 -0.04 2.34 2.40 1uwoA19 GLU 49 HG3 -0.02 0.11 0.17 -0.04 2.34 2.56 1uwoA19 GLN 50 H 0.00 0.26 0.05 -0.55 8.47 8.24 1uwoA19 GLN 50 HA 0.02 -0.11 0.33 -0.75 4.36 3.85 1uwoA19 GLN 50 HB2 0.01 0.23 -0.07 -0.04 2.15 2.27 1uwoA19 GLN 50 HB3 0.02 -0.06 0.14 -0.04 2.02 2.07 1uwoA19 GLN 50 HG2 0.02 0.02 -0.02 -0.04 2.40 2.37 1uwoA19 GLN 50 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 1uwoA19 GLN 50 HE21 0.01 0.05 -0.02 -0.04 6.97 6.97 1uwoA19 GLN 50 HE22 0.00 0.04 -0.05 -0.04 7.69 7.64 1uwoA19 GLU 51 H 0.00 -0.09 -0.25 -0.55 8.60 7.72 1uwoA19 GLU 51 HA -0.01 0.32 0.67 -0.75 4.29 4.52 1uwoA19 GLU 51 HB2 -0.03 -0.09 -0.02 -0.04 2.09 1.91 1uwoA19 GLU 51 HB3 -0.02 0.02 -0.03 -0.04 1.99 1.92 1uwoA19 GLU 51 HG2 -0.03 0.03 0.03 -0.04 2.34 2.33 1uwoA19 GLU 51 HG3 -0.04 0.09 -0.07 -0.04 2.34 2.28 1uwoA19 VAL 52 H 0.03 0.06 0.11 -0.55 8.24 7.88 1uwoA19 VAL 52 HA 0.02 0.25 0.74 -0.75 4.13 4.39 1uwoA19 VAL 52 HB 0.09 0.02 0.03 -0.04 2.12 2.21 1uwoA19 VAL 52 HG13 0.07 0.02 -0.04 -0.04 0.97 0.98 1uwoA19 VAL 52 HG23 0.03 0.05 -0.08 -0.04 0.95 0.91 1uwoA19 VAL 53 H 0.06 -0.02 -0.09 -0.55 8.24 7.65 1uwoA19 VAL 53 HA 0.24 0.14 0.56 -0.75 4.13 4.32 1uwoA19 VAL 53 HB 0.07 -0.07 0.06 -0.04 2.12 2.15 1uwoA19 VAL 53 HG13 0.11 0.02 -0.05 -0.04 0.97 1.01 1uwoA19 VAL 53 HG23 0.10 0.02 -0.01 -0.04 0.95 1.02 1uwoA19 ASP 54 H 0.04 0.00 -0.49 -0.55 8.40 7.40 1uwoA19 ASP 54 HA 0.03 0.13 0.58 -0.75 4.63 4.62 1uwoA19 ASP 54 HB2 0.02 -0.01 0.10 -0.04 2.71 2.78 1uwoA19 ASP 54 HB3 0.01 0.14 -0.05 -0.04 2.70 2.76 1uwoA19 LYS 55 H 0.01 -0.03 -0.53 -0.55 8.42 7.32 1uwoA19 LYS 55 HA -0.02 0.17 0.55 -0.75 4.32 4.27 1uwoA19 LYS 55 HB2 -0.01 0.32 0.20 -0.04 1.87 2.34 1uwoA19 LYS 55 HB3 -0.01 -0.11 0.15 -0.04 1.79 1.77 1uwoA19 LYS 55 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 1uwoA19 LYS 55 HG3 -0.01 0.04 0.03 -0.04 1.46 1.47 1uwoA19 LYS 55 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.64 1uwoA19 LYS 55 HD3 -0.02 -0.06 -0.10 -0.04 1.68 1.45 1uwoA19 LYS 55 HE2 -0.04 -0.05 -0.09 -0.04 2.99 2.78 1uwoA19 LYS 55 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 1uwoA19 VAL 56 H -0.03 0.38 -0.13 -0.55 8.24 7.91 1uwoA19 VAL 56 HA -0.16 0.04 0.41 -0.75 4.13 3.66 1uwoA19 VAL 56 HB -0.72 -0.08 0.05 -0.04 2.12 1.33 1uwoA19 VAL 56 HG13 -0.05 -0.04 0.13 -0.04 0.97 0.97 1uwoA19 VAL 56 HG23 -0.07 -0.07 0.03 -0.04 0.95 0.80 1uwoA19 MET 57 H -0.06 0.25 -0.51 -0.55 8.47 7.60 1uwoA19 MET 57 HA -0.05 -0.12 0.23 -0.75 4.52 3.83 1uwoA19 MET 57 HB2 0.01 0.12 -0.01 -0.04 2.15 2.23 1uwoA19 MET 57 HB3 0.00 0.07 -0.12 -0.04 2.03 1.94 1uwoA19 MET 57 HG2 0.09 -0.09 0.08 -0.04 2.63 2.66 1uwoA19 MET 57 HG3 0.06 0.02 0.05 -0.04 2.56 2.65 1uwoA19 MET 57 HE3 0.07 -0.05 -0.02 -0.04 2.10 2.07 1uwoA19 GLU 58 H -0.06 0.29 -1.01 -0.55 8.60 7.28 1uwoA19 GLU 58 HA -0.03 0.04 0.59 -0.75 4.29 4.14 1uwoA19 GLU 58 HB2 -0.02 -0.00 0.06 -0.04 2.09 2.09 1uwoA19 GLU 58 HB3 -0.03 0.03 0.07 -0.04 1.99 2.01 1uwoA19 GLU 58 HG2 -0.02 0.01 0.07 -0.04 2.34 2.36 1uwoA19 GLU 58 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 1uwoA19 THR 59 H -0.08 0.17 0.11 -0.55 8.28 7.92 1uwoA19 THR 59 HA -0.05 0.06 0.36 -0.75 4.39 4.00 1uwoA19 THR 59 HB -0.14 -0.15 0.23 -0.04 4.32 4.22 1uwoA19 THR 59 HG23 -0.08 -0.01 -0.12 -0.04 1.22 0.96 1uwoA19 LEU 60 H -0.22 0.22 -0.04 -0.55 8.37 7.79 1uwoA19 LEU 60 HA -0.11 -0.04 0.26 -0.75 4.35 3.70 1uwoA19 LEU 60 HB2 -0.19 -0.02 -0.09 -0.04 1.64 1.30 1uwoA19 LEU 60 HB3 -0.09 -0.15 -0.06 -0.04 1.64 1.31 1uwoA19 LEU 60 HG -0.50 0.01 0.00 -0.04 1.64 1.11 1uwoA19 LEU 60 HD13 -1.71 -0.06 -0.30 -0.04 0.93 -1.17 1uwoA19 LEU 60 HD23 -0.33 -0.06 -0.00 -0.04 0.89 0.45 1uwoA19 ASP 61 H -0.06 0.20 -0.37 -0.55 8.40 7.63 1uwoA19 ASP 61 HA 0.01 -0.14 0.34 -0.75 4.63 4.09 1uwoA19 ASP 61 HB2 -0.01 0.42 0.19 -0.04 2.71 3.27 1uwoA19 ASP 61 HB3 -0.01 0.08 0.19 -0.04 2.70 2.92 1uwoA19 ASN 62 H 0.01 -0.03 0.41 -0.55 8.53 8.37 1uwoA19 ASN 62 HA -0.01 0.29 0.88 -0.75 4.76 5.16 1uwoA19 ASN 62 HB2 0.00 -0.07 0.17 -0.04 2.88 2.95 1uwoA19 ASN 62 HB3 0.00 -0.07 0.08 -0.04 2.79 2.77 1uwoA19 ASN 62 HD21 -0.01 -0.09 0.01 -0.04 7.03 6.90 1uwoA19 ASN 62 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 1uwoA19 ASP 63 H 0.02 -0.11 0.08 -0.55 8.40 7.83 1uwoA19 ASP 63 HA 0.01 0.24 0.82 -0.75 4.63 4.95 1uwoA19 ASP 63 HB2 0.02 -0.09 0.05 -0.04 2.71 2.66 1uwoA19 ASP 63 HB3 0.02 0.01 -0.12 -0.04 2.70 2.56 1uwoA19 GLY 64 H 0.01 -0.14 -0.01 -0.55 8.43 7.74 1uwoA19 GLY 64 HA2 0.01 0.00 0.29 -0.51 4.01 3.80 1uwoA19 GLY 64 HA3 0.01 0.29 0.80 -0.51 4.01 4.60 1uwoA19 ASP 65 H 0.02 -0.11 0.19 -0.55 8.40 7.95 1uwoA19 ASP 65 HA 0.01 0.18 0.41 -0.75 4.63 4.47 1uwoA19 ASP 65 HB2 0.01 0.25 -0.20 -0.04 2.71 2.73 1uwoA19 ASP 65 HB3 0.02 -0.10 -0.10 -0.04 2.70 2.47 1uwoA19 GLY 66 H 0.02 0.03 0.17 -0.55 8.43 8.11 1uwoA19 GLY 66 HA2 0.03 0.04 0.35 -0.51 4.01 3.91 1uwoA19 GLY 66 HA3 0.02 0.09 0.37 -0.51 4.01 3.98 1uwoA19 GLU 67 H 0.03 -0.12 -0.53 -0.55 8.60 7.44 1uwoA19 GLU 67 HA 0.05 0.40 1.06 -0.75 4.29 5.05 1uwoA19 GLU 67 HB2 0.04 -0.09 -0.04 -0.04 2.09 1.95 1uwoA19 GLU 67 HB3 0.05 0.02 -0.06 -0.04 1.99 1.97 1uwoA19 GLU 67 HG2 0.03 0.29 -0.21 -0.04 2.34 2.40 1uwoA19 GLU 67 HG3 0.02 -0.04 -0.07 -0.04 2.34 2.22 1uwoA19 CYS 68 H 0.10 0.41 0.25 -0.55 8.50 8.72 1uwoA19 CYS 68 HA 0.12 0.08 0.47 -0.75 4.58 4.50 1uwoA19 CYS 68 HB2 0.22 0.00 0.03 -0.04 2.97 3.18 1uwoA19 CYS 68 HB3 0.21 -0.25 0.15 -0.04 2.97 3.04 1uwoA19 ASP 69 H 0.15 0.10 0.15 -0.55 8.40 8.25 1uwoA19 ASP 69 HA 0.31 0.36 0.89 -0.75 4.63 5.44 1uwoA19 ASP 69 HB2 0.09 0.01 0.04 -0.04 2.71 2.81 1uwoA19 ASP 69 HB3 0.10 -0.13 0.08 -0.04 2.70 2.70 1uwoA19 PHE 70 H 0.14 0.29 0.17 -0.55 8.34 8.38 1uwoA19 PHE 70 HA -1.31 0.10 0.45 -0.75 4.62 3.11 1uwoA19 PHE 70 HB2 -0.10 0.08 0.21 -0.04 3.15 3.30 1uwoA19 PHE 70 HB3 -0.14 0.03 0.06 -0.04 3.06 2.97 1uwoA19 PHE 70 HD2 -0.00 -0.03 0.03 -0.04 7.28 7.23 1uwoA19 PHE 70 HE2 0.13 0.02 -0.01 -0.04 7.38 7.48 1uwoA19 PHE 70 HZ -0.22 0.04 0.11 -0.04 7.32 7.21 1uwoA19 GLN 71 H 0.10 0.18 -0.01 -0.55 8.47 8.18 1uwoA19 GLN 71 HA 0.04 0.09 0.38 -0.75 4.36 4.11 1uwoA19 GLN 71 HB2 0.01 0.09 -0.02 -0.04 2.15 2.19 1uwoA19 GLN 71 HB3 0.02 0.06 0.10 -0.04 2.02 2.15 1uwoA19 GLN 71 HG2 0.05 -0.31 0.00 -0.04 2.40 2.10 1uwoA19 GLN 71 HG3 0.03 0.13 -0.03 -0.04 2.39 2.48 1uwoA19 GLN 71 HE21 0.03 0.05 0.00 -0.04 6.97 7.02 1uwoA19 GLN 71 HE22 0.04 0.06 0.02 -0.04 7.69 7.77 1uwoA19 GLU 72 H 0.04 0.00 -0.71 -0.55 8.60 7.39 1uwoA19 GLU 72 HA -0.00 0.16 0.48 -0.75 4.29 4.18 1uwoA19 GLU 72 HB2 0.11 -0.09 0.05 -0.04 2.09 2.13 1uwoA19 GLU 72 HB3 0.00 0.01 0.08 -0.04 1.99 2.04 1uwoA19 GLU 72 HG2 0.02 0.14 -0.02 -0.04 2.34 2.44 1uwoA19 GLU 72 HG3 0.06 -0.17 0.02 -0.04 2.34 2.21 1uwoA19 PHE 73 H 0.04 0.43 -0.13 -0.55 8.34 8.13 1uwoA19 PHE 73 HA 0.13 -0.01 0.46 -0.75 4.62 4.45 1uwoA19 PHE 73 HB2 -0.24 -0.01 0.06 -0.04 3.15 2.91 1uwoA19 PHE 73 HB3 -0.61 0.16 0.29 -0.04 3.06 2.85 1uwoA19 PHE 73 HD2 -0.06 -0.03 -0.03 -0.04 7.28 7.11 1uwoA19 PHE 73 HE2 -0.04 -0.07 -0.33 -0.04 7.38 6.90 1uwoA19 PHE 73 HZ -0.04 0.05 -0.01 -0.04 7.32 7.28 1uwoA19 MET 74 H -0.06 0.48 0.01 -0.55 8.47 8.36 1uwoA19 MET 74 HA -0.60 0.04 0.39 -0.75 4.52 3.60 1uwoA19 MET 74 HB2 -0.05 0.06 0.11 -0.04 2.15 2.22 1uwoA19 MET 74 HB3 -0.12 0.03 -0.03 -0.04 2.03 1.87 1uwoA19 MET 74 HG2 -0.23 -0.00 0.03 -0.04 2.63 2.39 1uwoA19 MET 74 HG3 0.09 -0.00 0.03 -0.04 2.56 2.63 1uwoA19 MET 74 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 1uwoA19 ALA 75 H -0.06 0.31 -0.46 -0.55 8.40 7.64 1uwoA19 ALA 75 HA -0.05 0.04 0.39 -0.75 4.34 3.97 1uwoA19 ALA 75 HB3 -0.04 0.00 0.09 -0.04 1.41 1.42 1uwoA19 PHE 76 H 0.04 0.27 -0.70 -0.55 8.34 7.40 1uwoA19 PHE 76 HA -0.03 -0.01 0.52 -0.75 4.62 4.35 1uwoA19 PHE 76 HB2 0.01 0.31 0.29 -0.04 3.15 3.72 1uwoA19 PHE 76 HB3 -0.04 -0.07 0.22 -0.04 3.06 3.14 1uwoA19 PHE 76 HD2 0.04 -0.04 -0.07 -0.04 7.28 7.16 1uwoA19 PHE 76 HE2 0.03 -0.04 -0.05 -0.04 7.38 7.28 1uwoA19 PHE 76 HZ 0.03 0.01 -0.02 -0.04 7.32 7.29 1uwoA19 VAL 77 H -0.06 0.45 0.09 -0.55 8.24 8.18 1uwoA19 VAL 77 HA -0.03 -0.01 0.31 -0.75 4.13 3.64 1uwoA19 VAL 77 HB -0.27 0.06 0.09 -0.04 2.12 1.96 1uwoA19 VAL 77 HG13 -0.11 0.01 -0.15 -0.04 0.97 0.68 1uwoA19 VAL 77 HG23 -0.16 -0.01 -0.03 -0.04 0.95 0.71 1uwoA19 ALA 78 H -0.09 0.39 -0.41 -0.55 8.40 7.75 1uwoA19 ALA 78 HA -0.06 0.04 0.40 -0.75 4.34 3.96 1uwoA19 ALA 78 HB3 -0.06 0.06 0.07 -0.04 1.41 1.44 1uwoA19 MET 79 H 0.03 0.39 -0.51 -0.55 8.47 7.83 1uwoA19 MET 79 HA 0.01 -0.01 0.70 -0.75 4.52 4.47 1uwoA19 MET 79 HB2 0.02 0.08 0.38 -0.04 2.15 2.58 1uwoA19 MET 79 HB3 -0.01 -0.09 0.08 -0.04 2.03 1.97 1uwoA19 MET 79 HG2 -0.03 -0.08 0.06 -0.04 2.63 2.54 1uwoA19 MET 79 HG3 -0.06 0.03 0.12 -0.04 2.56 2.60 1uwoA19 MET 79 HE3 -0.07 -0.01 0.00 -0.04 2.10 1.98 1uwoA19 VAL 80 H 0.16 0.50 0.16 -0.55 8.24 8.51 1uwoA19 VAL 80 HA 0.10 -0.05 0.27 -0.75 4.13 3.69 1uwoA19 VAL 80 HB 0.10 0.06 -0.09 -0.04 2.12 2.15 1uwoA19 VAL 80 HG13 0.15 -0.01 -0.04 -0.04 0.97 1.02 1uwoA19 VAL 80 HG23 0.35 0.04 -0.03 -0.04 0.95 1.27 1uwoA19 THR 81 H 0.03 0.16 -1.07 -0.55 8.28 6.85 1uwoA19 THR 81 HA -0.00 0.09 0.67 -0.75 4.39 4.39 1uwoA19 THR 81 HB -0.07 0.11 0.08 -0.04 4.32 4.41 1uwoA19 THR 81 HG23 -0.06 -0.03 0.03 -0.04 1.22 1.12 1uwoA19 THR 82 H 0.00 0.42 0.05 -0.55 8.28 8.21 1uwoA19 THR 82 HA 0.07 0.11 0.78 -0.75 4.39 4.60 1uwoA19 THR 82 HB -0.01 0.03 0.19 -0.04 4.32 4.49 1uwoA19 THR 82 HG23 0.01 0.05 0.09 -0.04 1.22 1.32 1uwoA19 ALA 83 H 0.03 0.24 0.35 -0.55 8.40 8.47 1uwoA19 ALA 83 HA 0.01 0.00 0.33 -0.75 4.34 3.93 1uwoA19 ALA 83 HB3 0.02 -0.07 -0.08 -0.04 1.41 1.24 1uwoA19 CYS 84 H 0.08 0.20 -0.93 -0.55 8.50 7.31 1uwoA19 CYS 84 HA 0.08 0.07 0.66 -0.75 4.58 4.64 1uwoA19 CYS 84 HB2 0.09 -0.02 0.02 -0.04 2.97 3.02 1uwoA19 CYS 84 HB3 0.15 0.14 -0.00 -0.04 2.97 3.22 1uwoA19 HIS 85 H 0.18 0.26 -0.08 -0.55 8.41 8.22 1uwoA19 HIS 85 HA 0.03 -0.05 0.41 -0.75 4.63 4.27 1uwoA19 HIS 85 HB2 0.00 0.27 0.35 -0.04 3.26 3.84 1uwoA19 HIS 85 HB3 0.04 -0.00 0.12 -0.04 3.20 3.31 1uwoA19 HIS 85 HD2 0.05 0.01 0.01 -0.04 6.97 7.00 1uwoA19 HIS 85 HE1 0.09 -0.00 0.04 -0.04 7.75 7.84 1uwoA19 GLU 86 H 0.11 0.32 -0.88 -0.55 8.60 7.60 1uwoA19 GLU 86 HA 0.05 0.08 0.27 -0.75 4.29 3.93 1uwoA19 GLU 86 HB2 -0.02 0.09 -0.03 -0.04 2.09 2.09 1uwoA19 GLU 86 HB3 -0.05 -0.00 -0.09 -0.04 1.99 1.81 1uwoA19 GLU 86 HG2 -0.78 -0.04 -0.07 -0.04 2.34 1.41 1uwoA19 GLU 86 HG3 -0.19 0.02 0.03 -0.04 2.34 2.16 1uwoA19 PHE 87 H 0.23 0.39 -0.21 -0.55 8.34 8.19 1uwoA19 PHE 87 HA 0.06 0.02 0.31 -0.75 4.62 4.26 1uwoA19 PHE 87 HB2 0.06 -0.05 0.10 -0.04 3.15 3.22 1uwoA19 PHE 87 HB3 0.16 0.02 0.08 -0.04 3.06 3.27 1uwoA19 PHE 87 HD2 0.11 -0.01 -0.08 -0.04 7.28 7.25 1uwoA19 PHE 87 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.30 1uwoA19 PHE 87 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 1uwoA19 PHE 88 H 0.36 0.13 -0.27 -0.55 8.34 8.01 1uwoA19 PHE 88 HA -0.09 -0.03 0.37 -0.75 4.62 4.11 1uwoA19 PHE 88 HB2 -0.37 0.09 0.22 -0.04 3.15 3.04 1uwoA19 PHE 88 HB3 -0.33 -0.02 0.04 -0.04 3.06 2.71 1uwoA19 PHE 88 HD2 0.15 -0.02 -0.00 -0.04 7.28 7.37 1uwoA19 PHE 88 HE2 0.13 -0.02 0.01 -0.04 7.38 7.45 1uwoA19 PHE 88 HZ 0.08 -0.02 0.01 -0.04 7.32 7.35 1uwoA19 GLU 89 H -0.11 0.43 -0.06 -0.55 8.60 8.32 1uwoA19 GLU 89 HA -0.06 0.14 0.94 -0.75 4.29 4.55 1uwoA19 GLU 89 HB2 -0.05 -0.03 0.10 -0.04 2.09 2.06 1uwoA19 GLU 89 HB3 0.02 -0.06 0.02 -0.04 1.99 1.92 1uwoA19 GLU 89 HG2 -0.00 -0.05 -0.00 -0.04 2.34 2.24 1uwoA19 GLU 89 HG3 -0.04 0.17 -0.04 -0.04 2.34 2.39 1uwoA19 HIS 90 H -0.03 0.26 0.07 -0.55 8.41 8.17 1uwoA19 HIS 90 HA -0.02 -0.04 0.50 -0.75 4.63 4.31 1uwoA19 HIS 90 HB2 0.00 0.16 -0.01 -0.04 3.26 3.38 1uwoA19 HIS 90 HB3 -0.03 0.09 -0.08 -0.04 3.20 3.14 1uwoA19 HIS 90 HD2 0.01 0.01 -0.22 -0.04 6.97 6.72 1uwoA19 HIS 90 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.69 1uwoA19 GLU 91 H -0.70 0.13 0.04 -0.55 8.60 7.53 1uwoA19 GLU 91 HA -0.26 0.01 0.21 -0.75 4.29 3.49 1uwoA19 GLU 91 HB2 -0.09 0.14 -0.40 -0.04 2.09 1.70 1uwoA19 GLU 91 HB3 -0.09 0.00 0.08 -0.04 1.99 1.94 1uwoA19 GLU 91 HG2 -0.59 -0.04 0.01 -0.04 2.34 1.67 1uwoA19 GLU 91 HG3 -0.01 0.02 -0.06 -0.04 2.34 2.24