============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 26 0.840 65.271 12.693 1.890 -99.200 -91.000 PHE 30 1.000 55.583 3.384 9.126 -99.200 -91.000 HIS 42 0.900 52.172 -11.109 5.052 -99.200 -91.000 PHE 44 1.000 53.861 -1.963 7.700 -99.200 -91.000 HIS 45 0.900 47.019 -1.602 3.822 -99.200 -91.000 HIS 47 0.900 43.251 -0.629 8.521 -99.200 -91.000 HIS 70 0.900 43.785 0.923 3.699 -99.200 -91.000 TYR 71 0.840 45.900 9.260 9.030 -99.200 -91.000 HIS 75 0.900 37.308 13.150 5.209 -99.200 -91.000 HIS 79 0.900 45.281 0.515 -0.790 -99.200 -91.000 PHE 81 1.000 51.338 2.719 -6.950 -99.200 -91.000 TRP 83 1.040 54.938 5.876 -5.262 -99.200 -91.000 TRP6 83 1.020 55.928 4.008 -4.220 -99.200 -91.000 HIS 88 0.900 42.325 4.463 1.514 -99.200 -91.000 PHE 96 1.000 61.452 -10.375 2.379 -99.200 -91.000 HIS 120 0.900 45.320 7.999 13.294 -99.200 -91.000 HIS 125 0.900 45.169 -5.532 5.625 -99.200 -91.000 HIS 131 0.900 51.281 0.065 -2.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yaiA1 GLN 1 HA -0.01 -0.13 0.25 -0.75 4.36 3.72 1yaiA1 ASP 2 H -0.01 0.02 0.12 -0.55 8.40 7.98 1yaiA1 ASP 2 HA -0.03 0.10 0.84 -0.75 4.63 4.79 1yaiA1 ASP 2 HB2 -0.01 -0.08 0.06 -0.04 2.71 2.64 1yaiA1 ASP 2 HB3 -0.03 0.33 0.28 -0.04 2.70 3.23 1yaiA1 LEU 3 H -0.04 0.61 0.40 -0.55 8.37 8.79 1yaiA1 LEU 3 HA -0.02 0.17 0.94 -0.75 4.35 4.70 1yaiA1 LEU 3 HB2 -0.05 -0.00 0.00 -0.04 1.64 1.55 1yaiA1 LEU 3 HB3 -0.03 -0.03 -0.09 -0.04 1.64 1.45 1yaiA1 LEU 3 HG -0.01 -0.03 0.05 -0.04 1.64 1.60 1yaiA1 LEU 3 HD13 -0.02 0.05 -0.08 -0.04 0.93 0.84 1yaiA1 LEU 3 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 1yaiA1 THR 4 H -0.01 0.20 0.20 -0.55 8.28 8.13 1yaiA1 THR 4 HA 0.01 0.33 1.20 -0.75 4.39 5.18 1yaiA1 THR 4 HB 0.00 -0.03 0.10 -0.04 4.32 4.35 1yaiA1 THR 4 HG23 0.01 -0.00 -0.16 -0.04 1.22 1.03 1yaiA1 VAL 5 H 0.03 0.72 0.33 -0.55 8.24 8.77 1yaiA1 VAL 5 HA 0.02 0.19 1.07 -0.75 4.13 4.65 1yaiA1 VAL 5 HB 0.07 -0.03 0.01 -0.04 2.12 2.13 1yaiA1 VAL 5 HG13 0.04 0.07 -0.32 -0.04 0.97 0.71 1yaiA1 VAL 5 HG23 0.03 -0.01 -0.25 -0.04 0.95 0.68 1yaiA1 LYS 6 H 0.01 0.17 0.17 -0.55 8.42 8.21 1yaiA1 LYS 6 HA 0.01 0.17 0.83 -0.75 4.32 4.58 1yaiA1 LYS 6 HB2 0.00 -0.03 0.17 -0.04 1.87 1.97 1yaiA1 LYS 6 HB3 0.00 0.06 0.06 -0.04 1.79 1.87 1yaiA1 LYS 6 HG2 0.00 0.04 -0.02 -0.04 1.46 1.44 1yaiA1 LYS 6 HG3 0.00 -0.05 -0.04 -0.04 1.46 1.33 1yaiA1 LYS 6 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 1yaiA1 LYS 6 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 1yaiA1 LYS 6 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1yaiA1 LYS 6 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1yaiA1 MET 7 H 0.01 0.63 0.35 -0.55 8.47 8.90 1yaiA1 MET 7 HA 0.01 0.25 0.78 -0.75 4.52 4.80 1yaiA1 MET 7 HB2 -0.00 -0.03 -0.16 -0.04 2.15 1.92 1yaiA1 MET 7 HB3 -0.01 -0.00 -0.23 -0.04 2.03 1.76 1yaiA1 MET 7 HG2 0.04 -0.00 -0.36 -0.04 2.63 2.27 1yaiA1 MET 7 HG3 0.05 0.01 -0.34 -0.04 2.56 2.24 1yaiA1 MET 7 HE3 0.06 0.02 -0.41 -0.04 2.10 1.73 1yaiA1 THR 8 H -0.02 0.65 0.33 -0.55 8.28 8.69 1yaiA1 THR 8 HA -0.02 0.15 1.07 -0.75 4.39 4.83 1yaiA1 THR 8 HB -0.02 0.00 0.03 -0.04 4.32 4.29 1yaiA1 THR 8 HG23 -0.02 0.05 -0.43 -0.04 1.22 0.78 1yaiA1 ASP 9 H -0.03 0.78 0.24 -0.55 8.40 8.84 1yaiA1 ASP 9 HA -0.05 0.23 0.72 -0.75 4.63 4.78 1yaiA1 ASP 9 HB2 -0.04 0.14 0.14 -0.04 2.71 2.91 1yaiA1 ASP 9 HB3 -0.03 -0.17 0.26 -0.04 2.70 2.73 1yaiA1 LEU 10 H -0.04 0.72 0.27 -0.55 8.37 8.76 1yaiA1 LEU 10 HA -0.03 0.10 0.42 -0.75 4.35 4.08 1yaiA1 LEU 10 HB2 -0.05 0.08 -0.08 -0.04 1.64 1.55 1yaiA1 LEU 10 HB3 -0.03 -0.05 -0.08 -0.04 1.64 1.44 1yaiA1 LEU 10 HG -0.04 -0.10 -0.08 -0.04 1.64 1.37 1yaiA1 LEU 10 HD13 -0.04 0.03 -0.11 -0.04 0.93 0.77 1yaiA1 LEU 10 HD23 -0.08 0.02 -0.43 -0.04 0.89 0.36 1yaiA1 GLN 11 H -0.03 0.11 -0.04 -0.55 8.47 7.96 1yaiA1 GLN 11 HA -0.02 0.14 0.67 -0.75 4.36 4.40 1yaiA1 GLN 11 HB2 -0.02 0.02 0.12 -0.04 2.15 2.23 1yaiA1 GLN 11 HB3 -0.02 -0.04 0.14 -0.04 2.02 2.06 1yaiA1 GLN 11 HG2 -0.01 0.03 -0.18 -0.04 2.40 2.20 1yaiA1 GLN 11 HG3 -0.01 -0.01 0.04 -0.04 2.39 2.38 1yaiA1 GLN 11 HE21 -0.01 0.01 0.01 -0.04 6.97 6.95 1yaiA1 GLN 11 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.67 1yaiA1 THR 12 H -0.02 0.02 -0.03 -0.55 8.28 7.70 1yaiA1 THR 12 HA -0.01 0.25 0.84 -0.75 4.39 4.71 1yaiA1 THR 12 HB -0.01 0.03 0.09 -0.04 4.32 4.39 1yaiA1 THR 12 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 1yaiA1 GLY 13 H -0.02 0.26 -0.14 -0.55 8.43 7.98 1yaiA1 GLY 13 HA2 -0.02 0.10 0.30 -0.51 4.01 3.88 1yaiA1 GLY 13 HA3 -0.01 0.07 0.47 -0.51 4.01 4.03 1yaiA1 LYS 14 H -0.02 -0.08 -0.20 -0.55 8.42 7.57 1yaiA1 LYS 14 HA -0.01 0.22 0.84 -0.75 4.32 4.61 1yaiA1 LYS 14 HB2 -0.01 0.08 0.12 -0.04 1.87 2.01 1yaiA1 LYS 14 HB3 -0.01 0.01 -0.01 -0.04 1.79 1.73 1yaiA1 LYS 14 HG2 -0.02 -0.14 0.02 -0.04 1.46 1.28 1yaiA1 LYS 14 HG3 -0.02 -0.00 -0.09 -0.04 1.46 1.30 1yaiA1 LYS 14 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 1yaiA1 LYS 14 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 1yaiA1 LYS 14 HE2 -0.02 0.15 0.00 -0.04 2.99 3.08 1yaiA1 LYS 14 HE3 -0.02 -0.06 0.00 -0.04 2.99 2.87 1yaiA1 PRO 15 HA -0.02 0.18 0.75 -0.51 4.44 4.84 1yaiA1 PRO 15 HB2 -0.01 -0.03 0.08 -0.04 2.28 2.28 1yaiA1 PRO 15 HB3 -0.01 0.03 0.15 -0.04 2.02 2.16 1yaiA1 PRO 15 HG2 -0.01 0.02 0.12 -0.04 2.03 2.11 1yaiA1 PRO 15 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 1yaiA1 PRO 15 HD2 -0.01 0.07 0.26 -0.04 3.68 3.95 1yaiA1 PRO 15 HD3 -0.01 0.18 0.25 -0.04 3.65 4.03 1yaiA1 VAL 16 H -0.02 0.54 0.35 -0.55 8.24 8.56 1yaiA1 VAL 16 HA -0.03 0.24 1.05 -0.75 4.13 4.63 1yaiA1 VAL 16 HB -0.05 0.17 0.23 -0.04 2.12 2.43 1yaiA1 VAL 16 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 1yaiA1 VAL 16 HG23 -0.04 -0.01 -0.27 -0.04 0.95 0.59 1yaiA1 GLY 17 H -0.01 0.15 0.26 -0.55 8.43 8.28 1yaiA1 GLY 17 HA2 -0.01 -0.00 0.35 -0.51 4.01 3.84 1yaiA1 GLY 17 HA3 -0.01 0.37 1.29 -0.51 4.01 5.14 1yaiA1 THR 18 H 0.00 0.58 0.35 -0.55 8.28 8.67 1yaiA1 THR 18 HA 0.02 0.20 1.09 -0.75 4.39 4.94 1yaiA1 THR 18 HB 0.02 0.01 -0.04 -0.04 4.32 4.27 1yaiA1 THR 18 HG23 0.01 -0.03 -0.18 -0.04 1.22 0.97 1yaiA1 ILE 19 H 0.05 0.66 0.32 -0.55 8.25 8.73 1yaiA1 ILE 19 HA 0.08 0.24 0.85 -0.75 4.18 4.60 1yaiA1 ILE 19 HB 0.17 -0.04 -0.04 -0.04 1.89 1.93 1yaiA1 ILE 19 HG12 0.09 0.03 -0.21 -0.04 1.49 1.36 1yaiA1 ILE 19 HG13 0.09 -0.08 -0.51 -0.04 1.21 0.67 1yaiA1 ILE 19 HG23 0.34 0.01 -0.35 -0.04 0.93 0.89 1yaiA1 ILE 19 HD13 0.31 0.01 -0.24 -0.04 0.88 0.92 1yaiA1 GLU 20 H 0.06 0.74 0.24 -0.55 8.60 9.09 1yaiA1 GLU 20 HA 0.00 0.24 1.08 -0.75 4.29 4.86 1yaiA1 GLU 20 HB2 0.01 -0.03 0.05 -0.04 2.09 2.08 1yaiA1 GLU 20 HB3 0.02 0.02 0.19 -0.04 1.99 2.18 1yaiA1 GLU 20 HG2 -0.02 0.03 -0.36 -0.04 2.34 1.95 1yaiA1 GLU 20 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.27 1yaiA1 LEU 21 H -0.05 0.76 0.40 -0.55 8.37 8.93 1yaiA1 LEU 21 HA -0.29 0.37 0.97 -0.75 4.35 4.64 1yaiA1 LEU 21 HB2 -0.11 -0.03 0.12 -0.04 1.64 1.57 1yaiA1 LEU 21 HB3 -0.23 -0.03 -0.06 -0.04 1.64 1.28 1yaiA1 LEU 21 HG -0.89 0.05 -0.11 -0.04 1.64 0.64 1yaiA1 LEU 21 HD13 0.01 0.01 -0.40 -0.04 0.93 0.52 1yaiA1 LEU 21 HD23 -0.07 -0.01 -0.14 -0.04 0.89 0.63 1yaiA1 SER 22 H -0.17 0.56 0.34 -0.55 8.46 8.65 1yaiA1 SER 22 HA -0.05 0.15 1.01 -0.75 4.49 4.85 1yaiA1 SER 22 HB2 -0.02 0.02 -0.15 -0.04 3.95 3.75 1yaiA1 SER 22 HB3 -0.02 -0.02 0.03 -0.04 3.93 3.88 1yaiA1 GLN 23 H -0.03 0.23 0.17 -0.55 8.47 8.30 1yaiA1 GLN 23 HA -0.02 0.11 0.76 -0.75 4.36 4.46 1yaiA1 GLN 23 HB2 -0.02 -0.10 0.12 -0.04 2.15 2.10 1yaiA1 GLN 23 HB3 -0.02 0.07 0.16 -0.04 2.02 2.19 1yaiA1 GLN 23 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.32 1yaiA1 GLN 23 HG3 -0.01 0.09 -0.23 -0.04 2.39 2.20 1yaiA1 GLN 23 HE21 0.01 0.06 0.05 -0.04 6.97 7.05 1yaiA1 GLN 23 HE22 -0.00 0.35 0.11 -0.04 7.69 8.11 1yaiA1 ASN 24 H 0.01 0.66 0.41 -0.55 8.53 9.06 1yaiA1 ASN 24 HA 0.00 0.11 0.79 -0.75 4.76 4.91 1yaiA1 ASN 24 HB2 0.05 0.03 -0.24 -0.04 2.88 2.68 1yaiA1 ASN 24 HB3 0.07 0.29 0.03 -0.04 2.79 3.14 1yaiA1 ASN 24 HD21 0.15 -0.00 0.00 -0.04 7.03 7.14 1yaiA1 ASN 24 HD22 0.07 0.07 -0.02 -0.04 7.74 7.81 1yaiA1 LYS 25 H -0.09 0.15 0.16 -0.55 8.42 8.09 1yaiA1 LYS 25 HA -0.12 0.13 0.39 -0.75 4.32 3.97 1yaiA1 LYS 25 HB2 -0.32 0.04 0.11 -0.04 1.87 1.66 1yaiA1 LYS 25 HB3 -0.19 -0.00 0.12 -0.04 1.79 1.68 1yaiA1 LYS 25 HG2 -0.41 -0.09 0.09 -0.04 1.46 1.02 1yaiA1 LYS 25 HG3 -1.61 0.06 -0.22 -0.04 1.46 -0.35 1yaiA1 LYS 25 HD2 -0.18 0.00 0.03 -0.04 1.69 1.49 1yaiA1 LYS 25 HD3 -0.23 -0.00 -0.00 -0.04 1.68 1.41 1yaiA1 LYS 25 HE2 -0.62 0.02 -0.05 -0.04 2.99 2.30 1yaiA1 LYS 25 HE3 -0.23 0.01 0.01 -0.04 2.99 2.73 1yaiA1 TYR 26 H 0.02 -0.01 -0.31 -0.55 8.29 7.43 1yaiA1 TYR 26 HA 0.03 0.22 0.82 -0.75 4.56 4.87 1yaiA1 TYR 26 HB2 0.04 -0.02 -0.06 -0.04 3.06 2.98 1yaiA1 TYR 26 HB3 0.04 0.03 0.09 -0.04 2.98 3.10 1yaiA1 TYR 26 HD2 0.02 0.02 -0.01 -0.04 7.15 7.14 1yaiA1 TYR 26 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 1yaiA1 GLY 27 H 0.07 0.32 -0.20 -0.55 8.43 8.07 1yaiA1 GLY 27 HA2 0.08 0.18 0.30 -0.51 4.01 4.06 1yaiA1 GLY 27 HA3 0.13 0.18 0.83 -0.51 4.01 4.63 1yaiA1 VAL 28 H 0.12 0.50 0.25 -0.55 8.24 8.57 1yaiA1 VAL 28 HA -0.02 0.25 1.04 -0.75 4.13 4.65 1yaiA1 VAL 28 HB 0.10 -0.00 0.05 -0.04 2.12 2.22 1yaiA1 VAL 28 HG13 -0.46 0.01 -0.26 -0.04 0.97 0.21 1yaiA1 VAL 28 HG23 0.00 0.05 -0.41 -0.04 0.95 0.55 1yaiA1 VAL 29 H -0.05 0.71 0.37 -0.55 8.24 8.72 1yaiA1 VAL 29 HA 0.17 0.24 0.89 -0.75 4.13 4.68 1yaiA1 VAL 29 HB 0.02 -0.05 0.09 -0.04 2.12 2.14 1yaiA1 VAL 29 HG13 0.09 -0.00 -0.24 -0.04 0.97 0.78 1yaiA1 VAL 29 HG23 0.09 -0.00 -0.20 -0.04 0.95 0.79 1yaiA1 PHE 30 H 0.40 0.81 0.35 -0.55 8.34 9.36 1yaiA1 PHE 30 HA 0.11 0.22 0.88 -0.75 4.62 5.06 1yaiA1 PHE 30 HB2 0.27 0.01 0.18 -0.04 3.15 3.57 1yaiA1 PHE 30 HB3 0.31 -0.02 -0.07 -0.04 3.06 3.23 1yaiA1 PHE 30 HD2 0.13 0.06 -0.13 -0.04 7.28 7.30 1yaiA1 PHE 30 HE2 -0.02 -0.01 -0.13 -0.04 7.38 7.18 1yaiA1 PHE 30 HZ -0.04 -0.01 -0.14 -0.04 7.32 7.09 1yaiA1 THR 31 H 0.09 0.81 0.19 -0.55 8.28 8.83 1yaiA1 THR 31 HA 0.11 0.18 0.87 -0.75 4.39 4.79 1yaiA1 THR 31 HB 0.05 -0.09 0.19 -0.04 4.32 4.42 1yaiA1 THR 31 HG23 0.05 0.03 -0.06 -0.04 1.22 1.20 1yaiA1 PRO 32 HA 0.05 0.11 0.72 -0.51 4.44 4.81 1yaiA1 PRO 32 HB2 -0.05 0.03 -0.15 -0.04 2.28 2.07 1yaiA1 PRO 32 HB3 -0.05 -0.02 -0.10 -0.04 2.02 1.82 1yaiA1 PRO 32 HG2 -0.00 -0.14 -0.53 -0.04 2.03 1.32 1yaiA1 PRO 32 HG3 -0.06 0.09 -0.14 -0.04 2.03 1.88 1yaiA1 PRO 32 HD2 0.06 0.06 -0.39 -0.04 3.68 3.36 1yaiA1 PRO 32 HD3 0.09 0.30 -0.03 -0.04 3.65 3.97 1yaiA1 GLU 33 H 0.01 0.52 0.04 -0.55 8.60 8.62 1yaiA1 GLU 33 HA 0.00 0.14 0.74 -0.75 4.29 4.42 1yaiA1 GLU 33 HB2 0.01 0.06 -0.09 -0.04 2.09 2.03 1yaiA1 GLU 33 HB3 0.01 -0.10 0.23 -0.04 1.99 2.09 1yaiA1 GLU 33 HG2 -0.00 -0.05 0.06 -0.04 2.34 2.31 1yaiA1 GLU 33 HG3 0.00 0.03 0.09 -0.04 2.34 2.42 1yaiA1 LEU 34 H -0.04 0.56 0.27 -0.55 8.37 8.61 1yaiA1 LEU 34 HA -0.03 0.35 1.16 -0.75 4.35 5.07 1yaiA1 LEU 34 HB2 -0.09 -0.07 0.08 -0.04 1.64 1.52 1yaiA1 LEU 34 HB3 -0.08 0.09 0.01 -0.04 1.64 1.61 1yaiA1 LEU 34 HG -0.07 0.01 -0.17 -0.04 1.64 1.37 1yaiA1 LEU 34 HD13 -0.01 0.00 -0.41 -0.04 0.93 0.47 1yaiA1 LEU 34 HD23 -0.10 -0.01 -0.17 -0.04 0.89 0.57 1yaiA1 ALA 35 H -0.05 0.64 0.40 -0.55 8.40 8.85 1yaiA1 ALA 35 HA -0.05 0.26 0.82 -0.75 4.34 4.61 1yaiA1 ALA 35 HB3 -0.03 -0.02 -0.04 -0.04 1.41 1.29 1yaiA1 ASP 36 H -0.04 0.17 0.19 -0.55 8.40 8.17 1yaiA1 ASP 36 HA -0.04 0.01 0.34 -0.75 4.63 4.20 1yaiA1 ASP 36 HB2 -0.04 0.27 -0.07 -0.04 2.71 2.83 1yaiA1 ASP 36 HB3 -0.03 -0.06 0.26 -0.04 2.70 2.82 1yaiA1 LEU 37 H -0.08 0.33 -0.12 -0.55 8.37 7.95 1yaiA1 LEU 37 HA -0.09 0.14 0.81 -0.75 4.35 4.45 1yaiA1 LEU 37 HB2 -0.16 -0.01 -0.25 -0.04 1.64 1.18 1yaiA1 LEU 37 HB3 -0.29 0.06 -0.08 -0.04 1.64 1.28 1yaiA1 LEU 37 HG -0.12 0.06 -0.36 -0.04 1.64 1.18 1yaiA1 LEU 37 HD13 -0.23 -0.01 -0.22 -0.04 0.93 0.43 1yaiA1 LEU 37 HD23 -0.17 0.00 -0.16 -0.04 0.89 0.52 1yaiA1 THR 38 H -0.01 0.09 0.05 -0.55 8.28 7.86 1yaiA1 THR 38 HA 0.02 0.05 0.45 -0.75 4.39 4.15 1yaiA1 THR 38 HB 0.21 0.05 0.07 -0.04 4.32 4.61 1yaiA1 THR 38 HG23 0.03 0.05 -0.03 -0.04 1.22 1.24 1yaiA1 PRO 39 HA -0.08 0.16 0.26 -0.51 4.44 4.27 1yaiA1 PRO 39 HB2 -0.01 -0.06 -0.02 -0.04 2.28 2.15 1yaiA1 PRO 39 HB3 -0.03 -0.09 -0.16 -0.04 2.02 1.70 1yaiA1 PRO 39 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.06 1yaiA1 PRO 39 HG3 -0.03 0.06 0.06 -0.04 2.03 2.09 1yaiA1 PRO 39 HD2 0.00 0.02 0.20 -0.04 3.68 3.86 1yaiA1 PRO 39 HD3 -0.01 0.21 0.20 -0.04 3.65 4.01 1yaiA1 GLY 40 H -0.11 0.55 0.30 -0.55 8.43 8.62 1yaiA1 GLY 40 HA2 0.03 -0.11 0.31 -0.51 4.01 3.74 1yaiA1 GLY 40 HA3 -0.08 0.26 0.93 -0.51 4.01 4.61 1yaiA1 MET 41 H -0.04 0.06 0.14 -0.55 8.47 8.08 1yaiA1 MET 41 HA 0.08 0.22 0.74 -0.75 4.52 4.80 1yaiA1 MET 41 HB2 0.01 -0.07 0.10 -0.04 2.15 2.14 1yaiA1 MET 41 HB3 0.04 0.01 -0.08 -0.04 2.03 1.96 1yaiA1 MET 41 HG2 0.12 -0.08 -0.04 -0.04 2.63 2.59 1yaiA1 MET 41 HG3 0.09 -0.01 -0.03 -0.04 2.56 2.56 1yaiA1 MET 41 HE3 0.13 0.03 -0.11 -0.04 2.10 2.11 1yaiA1 HIS 42 H 0.11 0.55 0.25 -0.55 8.41 8.77 1yaiA1 HIS 42 HA 0.01 0.43 0.89 -0.75 4.63 5.20 1yaiA1 HIS 42 HB2 -0.06 -0.09 0.03 -0.04 3.26 3.10 1yaiA1 HIS 42 HB3 -0.00 0.07 0.01 -0.04 3.20 3.23 1yaiA1 HIS 42 HD2 -0.09 0.05 -0.27 -0.04 6.97 6.61 1yaiA1 HIS 42 HE1 -0.03 -0.17 -0.01 -0.04 7.75 7.50 1yaiA1 GLY 43 H 0.11 0.67 0.18 -0.55 8.43 8.84 1yaiA1 GLY 43 HA2 -0.02 -0.04 0.29 -0.51 4.01 3.73 1yaiA1 GLY 43 HA3 -0.05 0.04 0.19 -0.51 4.01 3.68 1yaiA1 PHE 44 H -0.23 0.22 0.11 -0.55 8.34 7.89 1yaiA1 PHE 44 HA -0.19 0.34 0.92 -0.75 4.62 4.94 1yaiA1 PHE 44 HB2 -0.07 -0.03 -0.14 -0.04 3.15 2.88 1yaiA1 PHE 44 HB3 -0.10 0.18 0.07 -0.04 3.06 3.16 1yaiA1 PHE 44 HD2 -0.12 0.20 -0.08 -0.04 7.28 7.24 1yaiA1 PHE 44 HE2 -0.11 -0.04 -0.18 -0.04 7.38 7.01 1yaiA1 PHE 44 HZ 0.06 -0.07 -0.18 -0.04 7.32 7.09 1yaiA1 HIS 45 H -0.17 0.56 0.32 -0.55 8.41 8.58 1yaiA1 HIS 45 HA -0.29 0.20 1.11 -0.75 4.63 4.91 1yaiA1 HIS 45 HB2 -0.12 -0.03 -0.28 -0.04 3.26 2.79 1yaiA1 HIS 45 HB3 -0.53 0.05 -0.02 -0.04 3.20 2.66 1yaiA1 HIS 45 HD2 0.01 0.13 -0.08 -0.04 6.97 6.99 1yaiA1 HIS 45 HE1 -0.50 0.01 -0.10 -0.04 7.75 7.12 1yaiA1 ILE 46 H -0.09 0.67 0.39 -0.55 8.25 8.66 1yaiA1 ILE 46 HA -0.01 0.26 0.93 -0.75 4.18 4.60 1yaiA1 ILE 46 HB 0.00 -0.17 0.23 -0.04 1.89 1.92 1yaiA1 ILE 46 HG12 -0.16 0.01 -0.00 -0.04 1.49 1.29 1yaiA1 ILE 46 HG13 -0.01 -0.01 -0.03 -0.04 1.21 1.12 1yaiA1 ILE 46 HG23 -0.16 0.03 -0.12 -0.04 0.93 0.63 1yaiA1 ILE 46 HD13 0.01 0.01 -0.13 -0.04 0.88 0.73 1yaiA1 HIS 47 H 0.20 0.80 0.37 -0.55 8.41 9.23 1yaiA1 HIS 47 HA 0.08 -0.04 0.97 -0.75 4.63 4.89 1yaiA1 HIS 47 HB2 0.05 -0.04 0.04 -0.04 3.26 3.27 1yaiA1 HIS 47 HB3 0.08 0.27 -0.08 -0.04 3.20 3.42 1yaiA1 HIS 47 HD2 0.08 0.00 -0.54 -0.04 6.97 6.47 1yaiA1 HIS 47 HE1 0.28 -0.08 -0.15 -0.04 7.75 7.76 1yaiA1 GLN 48 H 0.11 0.66 0.10 -0.55 8.47 8.80 1yaiA1 GLN 48 HA 0.26 -0.04 0.28 -0.75 4.36 4.10 1yaiA1 GLN 48 HB2 0.11 0.00 0.05 -0.04 2.15 2.27 1yaiA1 GLN 48 HB3 0.15 -0.05 -0.03 -0.04 2.02 2.05 1yaiA1 GLN 48 HG2 0.05 -0.13 -0.19 -0.04 2.40 2.09 1yaiA1 GLN 48 HG3 0.02 0.28 -0.42 -0.04 2.39 2.24 1yaiA1 GLN 48 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1yaiA1 GLN 48 HE22 -0.01 -0.05 -0.03 -0.04 7.69 7.56 1yaiA1 ASN 49 H 0.13 0.60 0.10 -0.55 8.53 8.82 1yaiA1 ASN 49 HA 0.05 0.12 0.75 -0.75 4.76 4.93 1yaiA1 ASN 49 HB2 0.05 0.11 0.14 -0.04 2.88 3.14 1yaiA1 ASN 49 HB3 0.03 -0.07 0.02 -0.04 2.79 2.73 1yaiA1 ASN 49 HD21 0.05 -0.13 -0.10 -0.04 7.03 6.81 1yaiA1 ASN 49 HD22 0.05 0.35 -0.21 -0.04 7.74 7.89 1yaiA1 GLY 50 H -0.02 0.14 0.16 -0.55 8.43 8.16 1yaiA1 GLY 50 HA2 -0.02 0.04 0.27 -0.51 4.01 3.80 1yaiA1 GLY 50 HA3 -0.05 0.08 0.30 -0.51 4.01 3.83 1yaiA1 SER 51 H 0.01 0.57 -0.36 -0.55 8.46 8.14 1yaiA1 SER 51 HA -0.01 0.08 0.55 -0.75 4.49 4.36 1yaiA1 SER 51 HB2 -0.00 0.11 -0.24 -0.04 3.95 3.78 1yaiA1 SER 51 HB3 0.01 0.12 -0.30 -0.04 3.93 3.71 1yaiA1 CYS 52 H -0.01 0.15 0.03 -0.55 8.50 8.12 1yaiA1 CYS 52 HA -0.04 0.28 0.84 -0.75 4.58 4.91 1yaiA1 CYS 52 HB2 -0.02 -0.00 -0.05 -0.04 2.97 2.86 1yaiA1 CYS 52 HB3 -0.03 0.01 0.05 -0.04 2.97 2.95 1yaiA1 ALA 53 H -0.01 0.01 -0.19 -0.55 8.40 7.66 1yaiA1 ALA 53 HA -0.01 0.11 0.43 -0.75 4.34 4.11 1yaiA1 ALA 53 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1yaiA1 SER 54 H -0.01 0.13 0.15 -0.55 8.46 8.19 1yaiA1 SER 54 HA -0.01 0.00 0.80 -0.75 4.49 4.53 1yaiA1 SER 54 HB2 -0.01 0.06 -0.09 -0.04 3.95 3.87 1yaiA1 SER 54 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.93 1yaiA1 SER 55 H 0.00 0.46 0.35 -0.55 8.46 8.72 1yaiA1 SER 55 HA 0.00 0.19 0.71 -0.75 4.49 4.64 1yaiA1 SER 55 HB2 0.01 0.03 0.01 -0.04 3.95 3.97 1yaiA1 SER 55 HB3 0.01 0.02 -0.50 -0.04 3.93 3.41 1yaiA1 GLU 56 H 0.00 0.22 0.16 -0.55 8.60 8.43 1yaiA1 GLU 56 HA 0.00 0.39 1.23 -0.75 4.29 5.15 1yaiA1 GLU 56 HB2 0.00 -0.01 -0.13 -0.04 2.09 1.91 1yaiA1 GLU 56 HB3 0.00 0.00 -0.22 -0.04 1.99 1.73 1yaiA1 GLU 56 HG2 0.00 0.04 -0.09 -0.04 2.34 2.25 1yaiA1 GLU 56 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 1yaiA1 LYS 57 H 0.00 0.67 0.18 -0.55 8.42 8.72 1yaiA1 LYS 57 HA 0.00 0.10 0.68 -0.75 4.32 4.35 1yaiA1 LYS 57 HB2 0.00 0.01 0.04 -0.04 1.87 1.88 1yaiA1 LYS 57 HB3 0.01 0.09 -0.04 -0.04 1.79 1.80 1yaiA1 LYS 57 HG2 0.01 0.00 -0.11 -0.04 1.46 1.31 1yaiA1 LYS 57 HG3 0.00 -0.00 -0.03 -0.04 1.46 1.39 1yaiA1 LYS 57 HD2 0.00 0.00 -0.07 -0.04 1.69 1.59 1yaiA1 LYS 57 HD3 0.01 0.02 -0.10 -0.04 1.68 1.56 1yaiA1 LYS 57 HE2 0.01 0.00 -0.11 -0.04 2.99 2.85 1yaiA1 LYS 57 HE3 0.01 0.00 -0.07 -0.04 2.99 2.88 1yaiA1 ASP 58 H 0.00 0.19 0.10 -0.55 8.40 8.15 1yaiA1 ASP 58 HA 0.00 0.06 0.34 -0.75 4.63 4.28 1yaiA1 ASP 58 HB2 0.00 -0.03 -0.15 -0.04 2.71 2.50 1yaiA1 ASP 58 HB3 0.00 0.11 0.15 -0.04 2.70 2.92 1yaiA1 GLY 59 H 0.00 0.03 -0.33 -0.55 8.43 7.58 1yaiA1 GLY 59 HA2 0.00 -0.01 0.20 -0.51 4.01 3.69 1yaiA1 GLY 59 HA3 0.00 0.09 0.31 -0.51 4.01 3.89 1yaiA1 LYS 60 H 0.00 0.54 -0.54 -0.55 8.42 7.87 1yaiA1 LYS 60 HA 0.00 0.13 0.75 -0.75 4.32 4.45 1yaiA1 LYS 60 HB2 0.00 -0.03 -0.02 -0.04 1.87 1.78 1yaiA1 LYS 60 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 1yaiA1 LYS 60 HG2 0.00 0.17 0.00 -0.04 1.46 1.59 1yaiA1 LYS 60 HG3 0.00 -0.06 0.01 -0.04 1.46 1.38 1yaiA1 LYS 60 HD2 0.00 -0.04 0.02 -0.04 1.69 1.64 1yaiA1 LYS 60 HD3 0.00 0.02 -0.08 -0.04 1.68 1.58 1yaiA1 LYS 60 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 1yaiA1 LYS 60 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 1yaiA1 VAL 61 H 0.00 0.15 0.17 -0.55 8.24 8.02 1yaiA1 VAL 61 HA 0.00 0.21 0.81 -0.75 4.13 4.39 1yaiA1 VAL 61 HB -0.00 -0.01 0.14 -0.04 2.12 2.20 1yaiA1 VAL 61 HG13 -0.00 -0.02 -0.19 -0.04 0.97 0.72 1yaiA1 VAL 61 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.87 1yaiA1 VAL 62 H 0.00 0.86 0.34 -0.55 8.24 8.90 1yaiA1 VAL 62 HA 0.00 0.20 1.00 -0.75 4.13 4.58 1yaiA1 VAL 62 HB 0.01 -0.09 0.06 -0.04 2.12 2.05 1yaiA1 VAL 62 HG13 0.01 0.02 -0.14 -0.04 0.97 0.82 1yaiA1 VAL 62 HG23 0.01 0.02 -0.24 -0.04 0.95 0.70 1yaiA1 LEU 63 H -0.01 0.21 0.08 -0.55 8.37 8.11 1yaiA1 LEU 63 HA -0.02 -0.01 0.44 -0.75 4.35 4.01 1yaiA1 LEU 63 HB2 -0.01 -0.03 0.18 -0.04 1.64 1.73 1yaiA1 LEU 63 HB3 -0.03 0.12 -0.03 -0.04 1.64 1.66 1yaiA1 LEU 63 HG -0.02 0.15 -0.02 -0.04 1.64 1.71 1yaiA1 LEU 63 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 1yaiA1 LEU 63 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 1yaiA1 GLY 64 H -0.03 0.15 -0.03 -0.55 8.43 7.97 1yaiA1 GLY 64 HA2 -0.05 0.18 0.12 -0.51 4.01 3.75 1yaiA1 GLY 64 HA3 -0.08 0.06 0.32 -0.51 4.01 3.81 1yaiA1 GLY 65 H -0.01 0.33 -0.55 -0.55 8.43 7.65 1yaiA1 GLY 65 HA2 0.02 0.06 0.13 -0.51 4.01 3.71 1yaiA1 GLY 65 HA3 0.01 -0.04 0.19 -0.51 4.01 3.66 1yaiA1 ALA 66 H -0.00 0.59 -0.45 -0.55 8.40 7.99 1yaiA1 ALA 66 HA 0.02 0.01 0.29 -0.75 4.34 3.91 1yaiA1 ALA 66 HB3 0.00 -0.00 -0.17 -0.04 1.41 1.20 1yaiA1 ALA 67 H 0.00 0.56 -0.40 -0.55 8.40 8.02 1yaiA1 ALA 67 HA 0.05 0.01 0.55 -0.75 4.34 4.19 1yaiA1 ALA 67 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 1yaiA1 GLY 68 H 0.07 0.41 -0.44 -0.55 8.43 7.93 1yaiA1 GLY 68 HA2 0.07 -0.00 0.27 -0.51 4.01 3.85 1yaiA1 GLY 68 HA3 0.09 -0.02 0.43 -0.51 4.01 4.00 1yaiA1 GLY 69 H 0.03 0.04 0.12 -0.55 8.43 8.07 1yaiA1 GLY 69 HA2 -0.03 0.13 0.44 -0.51 4.01 4.04 1yaiA1 GLY 69 HA3 -0.11 -0.03 0.34 -0.51 4.01 3.70 1yaiA1 HIS 70 H -0.44 0.04 0.09 -0.55 8.41 7.55 1yaiA1 HIS 70 HA -0.56 0.25 0.52 -0.75 4.63 4.08 1yaiA1 HIS 70 HB2 -1.30 -0.12 0.00 -0.04 3.26 1.80 1yaiA1 HIS 70 HB3 -0.38 0.07 -0.05 -0.04 3.20 2.80 1yaiA1 HIS 70 HD2 -0.99 0.04 -0.24 -0.04 6.97 5.73 1yaiA1 HIS 70 HE1 -1.06 0.02 -0.07 -0.04 7.75 6.59 1yaiA1 TYR 71 H 0.01 0.81 0.30 -0.55 8.29 8.86 1yaiA1 TYR 71 HA -0.11 0.04 0.32 -0.75 4.56 4.05 1yaiA1 TYR 71 HB2 -0.17 0.16 -0.28 -0.04 3.06 2.73 1yaiA1 TYR 71 HB3 -0.14 -0.09 0.09 -0.04 2.98 2.80 1yaiA1 TYR 71 HD2 -0.19 -0.00 -0.16 -0.04 7.15 6.75 1yaiA1 TYR 71 HE2 -0.13 0.01 -0.08 -0.04 6.85 6.62 1yaiA1 ASP 72 H -0.24 0.20 0.08 -0.55 8.40 7.89 1yaiA1 ASP 72 HA -0.28 -0.04 0.76 -0.75 4.63 4.31 1yaiA1 ASP 72 HB2 -0.04 0.12 -0.33 -0.04 2.71 2.41 1yaiA1 ASP 72 HB3 -0.12 0.11 0.13 -0.04 2.70 2.78 1yaiA1 PRO 73 HA -0.36 0.13 0.41 -0.51 4.44 4.11 1yaiA1 PRO 73 HB2 -0.15 0.07 0.00 -0.04 2.28 2.16 1yaiA1 PRO 73 HB3 -0.19 0.08 0.11 -0.04 2.02 1.98 1yaiA1 PRO 73 HG2 -0.34 0.06 0.04 -0.04 2.03 1.74 1yaiA1 PRO 73 HG3 -0.67 0.12 0.01 -0.04 2.03 1.45 1yaiA1 PRO 73 HD2 -0.70 0.03 0.06 -0.04 3.68 3.03 1yaiA1 PRO 73 HD3 -1.83 0.13 -0.07 -0.04 3.65 1.83 1yaiA1 GLU 74 H -0.24 0.03 -0.33 -0.55 8.60 7.51 1yaiA1 GLU 74 HA -0.02 0.22 0.71 -0.75 4.29 4.44 1yaiA1 GLU 74 HB2 -0.07 -0.01 -0.01 -0.04 2.09 1.96 1yaiA1 GLU 74 HB3 -0.02 0.04 0.10 -0.04 1.99 2.07 1yaiA1 GLU 74 HG2 -0.04 0.05 -0.07 -0.04 2.34 2.24 1yaiA1 GLU 74 HG3 -0.10 -0.07 -0.05 -0.04 2.34 2.08 1yaiA1 HIS 75 H -0.47 0.48 -0.33 -0.55 8.41 7.54 1yaiA1 HIS 75 HA -0.01 -0.01 0.32 -0.75 4.63 4.18 1yaiA1 HIS 75 HB2 -0.01 0.13 -0.05 -0.04 3.26 3.29 1yaiA1 HIS 75 HB3 -0.01 -0.04 0.11 -0.04 3.20 3.22 1yaiA1 HIS 75 HD2 -0.02 0.02 -0.19 -0.04 6.97 6.74 1yaiA1 HIS 75 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.67 1yaiA1 THR 76 H -0.03 -0.02 -0.21 -0.55 8.28 7.48 1yaiA1 THR 76 HA -0.00 0.20 0.34 -0.75 4.39 4.18 1yaiA1 THR 76 HB -0.07 0.20 -0.32 -0.04 4.32 4.09 1yaiA1 THR 76 HG23 -0.05 0.03 -0.22 -0.04 1.22 0.94 1yaiA1 ASN 77 H 0.05 -0.03 -0.16 -0.55 8.53 7.85 1yaiA1 ASN 77 HA 0.11 -0.04 0.24 -0.75 4.76 4.31 1yaiA1 ASN 77 HB2 0.01 0.21 -0.10 -0.04 2.88 2.95 1yaiA1 ASN 77 HB3 0.02 -0.05 0.18 -0.04 2.79 2.90 1yaiA1 ASN 77 HD21 0.07 -0.01 -0.09 -0.04 7.03 6.96 1yaiA1 ASN 77 HD22 0.03 0.09 -0.19 -0.04 7.74 7.63 1yaiA1 LYS 78 H -0.26 0.06 -0.25 -0.55 8.42 7.41 1yaiA1 LYS 78 HA -0.16 0.08 0.72 -0.75 4.32 4.21 1yaiA1 LYS 78 HB2 -0.14 0.03 -0.01 -0.04 1.87 1.71 1yaiA1 LYS 78 HB3 -0.09 0.07 0.06 -0.04 1.79 1.80 1yaiA1 LYS 78 HG2 -0.10 0.10 -0.26 -0.04 1.46 1.16 1yaiA1 LYS 78 HG3 -0.14 0.20 0.05 -0.04 1.46 1.53 1yaiA1 LYS 78 HD2 -0.06 -0.08 -0.01 -0.04 1.69 1.50 1yaiA1 LYS 78 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.53 1yaiA1 LYS 78 HE2 -0.04 0.09 0.08 -0.04 2.99 3.08 1yaiA1 LYS 78 HE3 -0.03 -0.10 0.02 -0.04 2.99 2.85 1yaiA1 HIS 79 H -0.11 0.10 0.12 -0.55 8.41 7.97 1yaiA1 HIS 79 HA -0.40 0.09 0.65 -0.75 4.63 4.22 1yaiA1 HIS 79 HB2 -0.08 -0.03 0.03 -0.04 3.26 3.14 1yaiA1 HIS 79 HB3 -0.14 -0.09 -0.10 -0.04 3.20 2.83 1yaiA1 HIS 79 HD2 -0.14 -0.10 -0.36 -0.04 6.97 6.33 1yaiA1 HIS 79 HE1 -0.29 0.08 -0.08 -0.04 7.75 7.41 1yaiA1 GLY 80 H -0.72 0.22 0.02 -0.55 8.43 7.40 1yaiA1 GLY 80 HA2 -0.38 0.33 0.41 -0.51 4.01 3.86 1yaiA1 GLY 80 HA3 -0.27 -0.02 0.22 -0.51 4.01 3.43 1yaiA1 PHE 81 H -0.14 0.06 0.11 -0.55 8.34 7.81 1yaiA1 PHE 81 HA -0.97 0.20 0.65 -0.75 4.62 3.76 1yaiA1 PHE 81 HB2 -0.67 -0.07 0.03 -0.04 3.15 2.39 1yaiA1 PHE 81 HB3 -2.23 -0.05 0.08 -0.04 3.06 0.82 1yaiA1 PHE 81 HD2 -0.57 -0.03 0.03 -0.04 7.28 6.67 1yaiA1 PHE 81 HE2 0.12 -0.01 -0.01 -0.04 7.38 7.43 1yaiA1 PHE 81 HZ 0.12 -0.00 -0.01 -0.04 7.32 7.39 1yaiA1 PRO 82 HA -0.19 0.35 0.59 -0.51 4.44 4.67 1yaiA1 PRO 82 HB2 -0.03 -0.02 0.08 -0.04 2.28 2.27 1yaiA1 PRO 82 HB3 -0.07 0.09 0.28 -0.04 2.02 2.29 1yaiA1 PRO 82 HG2 -0.33 -0.01 0.02 -0.04 2.03 1.67 1yaiA1 PRO 82 HG3 -0.24 0.10 -0.43 -0.04 2.03 1.43 1yaiA1 PRO 82 HD2 -2.52 0.03 0.18 -0.04 3.68 1.33 1yaiA1 PRO 82 HD3 -1.46 0.13 0.15 -0.04 3.65 2.43 1yaiA1 TRP 83 H -1.12 -0.01 -0.34 -0.55 7.97 5.95 1yaiA1 TRP 83 HA 0.01 0.28 0.93 -0.75 4.62 5.08 1yaiA1 TRP 83 HB2 -0.04 -0.01 0.18 -0.04 3.23 3.32 1yaiA1 TRP 83 HB3 -0.02 0.05 0.00 -0.04 3.23 3.22 1yaiA1 TRP 83 HD1 -0.19 -0.01 -0.18 -0.04 7.22 6.81 1yaiA1 TRP 83 HE1 -0.81 0.00 -0.02 -0.04 10.20 9.33 1yaiA1 TRP 83 HE3 -0.01 0.06 -0.05 -0.04 7.59 7.56 1yaiA1 TRP 83 HZ2 -0.10 0.01 0.01 -0.04 7.44 7.32 1yaiA1 TRP 83 HZ3 0.02 0.05 0.06 -0.04 7.13 7.21 1yaiA1 TRP 83 HH2 0.04 0.00 0.04 -0.04 7.19 7.23 1yaiA1 THR 84 H -0.09 0.44 -0.28 -0.55 8.28 7.80 1yaiA1 THR 84 HA 0.08 0.18 0.88 -0.75 4.39 4.78 1yaiA1 THR 84 HB 0.04 -0.08 -0.02 -0.04 4.32 4.21 1yaiA1 THR 84 HG23 0.13 0.01 -0.09 -0.04 1.22 1.22 1yaiA1 ASP 85 H 0.02 0.11 0.10 -0.55 8.40 8.09 1yaiA1 ASP 85 HA -0.01 0.31 0.71 -0.75 4.63 4.88 1yaiA1 ASP 85 HB2 0.01 -0.03 0.05 -0.04 2.71 2.70 1yaiA1 ASP 85 HB3 -0.00 0.03 0.06 -0.04 2.70 2.74 1yaiA1 ASP 86 H -0.01 0.02 -0.09 -0.55 8.40 7.77 1yaiA1 ASP 86 HA -0.03 0.17 0.51 -0.75 4.63 4.52 1yaiA1 ASP 86 HB2 -0.01 -0.04 0.08 -0.04 2.71 2.70 1yaiA1 ASP 86 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.69 1yaiA1 ASN 87 H -0.08 0.49 -0.67 -0.55 8.53 7.72 1yaiA1 ASN 87 HA -0.20 0.10 0.63 -0.75 4.76 4.54 1yaiA1 ASN 87 HB2 -0.32 -0.07 -0.18 -0.04 2.88 2.27 1yaiA1 ASN 87 HB3 -0.17 0.04 -0.59 -0.04 2.79 2.02 1yaiA1 ASN 87 HD21 -0.19 0.51 -0.16 -0.04 7.03 7.15 1yaiA1 ASN 87 HD22 -0.22 -0.09 -0.23 -0.04 7.74 7.16 1yaiA1 HIS 88 H -0.55 0.52 0.23 -0.55 8.41 8.07 1yaiA1 HIS 88 HA -0.11 -0.12 0.40 -0.75 4.63 4.05 1yaiA1 HIS 88 HB2 0.01 -0.04 0.06 -0.04 3.26 3.25 1yaiA1 HIS 88 HB3 -0.01 0.18 -0.05 -0.04 3.20 3.27 1yaiA1 HIS 88 HD2 -0.07 -0.11 -0.05 -0.04 6.97 6.70 1yaiA1 HIS 88 HE1 -0.20 -0.05 -0.18 -0.04 7.75 7.28 1yaiA1 LYS 89 H -0.12 -0.00 0.30 -0.55 8.42 8.03 1yaiA1 LYS 89 HA -0.03 0.18 0.50 -0.75 4.32 4.22 1yaiA1 LYS 89 HB2 -0.23 -0.13 0.18 -0.04 1.87 1.65 1yaiA1 LYS 89 HB3 -0.20 0.01 -0.09 -0.04 1.79 1.47 1yaiA1 LYS 89 HG2 0.05 0.01 -0.02 -0.04 1.46 1.46 1yaiA1 LYS 89 HG3 -0.03 0.05 0.07 -0.04 1.46 1.52 1yaiA1 LYS 89 HD2 -0.13 -0.09 0.03 -0.04 1.69 1.46 1yaiA1 LYS 89 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1yaiA1 LYS 89 HE2 0.05 0.29 0.09 -0.04 2.99 3.38 1yaiA1 LYS 89 HE3 0.00 -0.01 0.05 -0.04 2.99 2.99 1yaiA1 GLY 90 H 0.02 0.40 -0.20 -0.55 8.43 8.10 1yaiA1 GLY 90 HA2 0.11 0.10 0.52 -0.51 4.01 4.22 1yaiA1 GLY 90 HA3 0.05 0.07 0.43 -0.51 4.01 4.06 1yaiA1 ASP 91 H -0.02 0.44 -0.59 -0.55 8.40 7.68 1yaiA1 ASP 91 HA 0.02 0.00 0.60 -0.75 4.63 4.49 1yaiA1 ASP 91 HB2 -0.15 0.17 -0.09 -0.04 2.71 2.60 1yaiA1 ASP 91 HB3 -0.15 0.09 -0.15 -0.04 2.70 2.45 1yaiA1 LEU 92 H 0.01 0.29 0.39 -0.55 8.37 8.51 1yaiA1 LEU 92 HA -0.07 0.10 0.73 -0.75 4.35 4.35 1yaiA1 LEU 92 HB2 -0.29 0.24 -0.03 -0.04 1.64 1.53 1yaiA1 LEU 92 HB3 -0.33 -0.02 0.01 -0.04 1.64 1.26 1yaiA1 LEU 92 HG -0.32 0.06 0.06 -0.04 1.64 1.39 1yaiA1 LEU 92 HD13 -1.41 -0.03 -0.24 -0.04 0.93 -0.79 1yaiA1 LEU 92 HD23 -0.29 -0.01 -0.20 -0.04 0.89 0.34 1yaiA1 PRO 93 HA 0.22 -0.02 0.54 -0.51 4.44 4.67 1yaiA1 PRO 93 HB2 0.21 0.09 0.01 -0.04 2.28 2.54 1yaiA1 PRO 93 HB3 0.26 -0.03 0.16 -0.04 2.02 2.37 1yaiA1 PRO 93 HG2 0.21 -0.04 0.08 -0.04 2.03 2.24 1yaiA1 PRO 93 HG3 0.22 0.03 0.18 -0.04 2.03 2.41 1yaiA1 PRO 93 HD2 0.07 0.06 0.06 -0.04 3.68 3.83 1yaiA1 PRO 93 HD3 0.05 0.13 0.22 -0.04 3.65 4.01 1yaiA1 ALA 94 H 0.26 0.02 0.18 -0.55 8.40 8.31 1yaiA1 ALA 94 HA 0.13 0.11 0.46 -0.75 4.34 4.30 1yaiA1 ALA 94 HB3 0.09 -0.02 0.04 -0.04 1.41 1.48 1yaiA1 LEU 95 H 0.04 0.56 0.25 -0.55 8.37 8.67 1yaiA1 LEU 95 HA -0.07 0.13 0.75 -0.75 4.35 4.40 1yaiA1 LEU 95 HB2 -0.78 0.04 0.00 -0.04 1.64 0.86 1yaiA1 LEU 95 HB3 -0.19 0.00 0.08 -0.04 1.64 1.50 1yaiA1 LEU 95 HG -0.21 0.07 -0.33 -0.04 1.64 1.13 1yaiA1 LEU 95 HD13 -0.47 -0.01 -0.04 -0.04 0.93 0.36 1yaiA1 LEU 95 HD23 -0.51 -0.02 -0.16 -0.04 0.89 0.16 1yaiA1 PHE 96 H 0.15 0.18 0.17 -0.55 8.34 8.28 1yaiA1 PHE 96 HA 0.03 0.16 0.60 -0.75 4.62 4.65 1yaiA1 PHE 96 HB2 0.02 0.01 -0.00 -0.04 3.15 3.14 1yaiA1 PHE 96 HB3 0.01 -0.01 0.14 -0.04 3.06 3.16 1yaiA1 PHE 96 HD2 0.01 -0.03 -0.08 -0.04 7.28 7.13 1yaiA1 PHE 96 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.25 1yaiA1 PHE 96 HZ 0.01 -0.11 -0.04 -0.04 7.32 7.14 1yaiA1 VAL 97 H -0.46 0.49 0.22 -0.55 8.24 7.94 1yaiA1 VAL 97 HA -0.46 0.19 0.77 -0.75 4.13 3.88 1yaiA1 VAL 97 HB -0.08 0.12 0.03 -0.04 2.12 2.16 1yaiA1 VAL 97 HG13 -0.15 0.01 -0.61 -0.04 0.97 0.18 1yaiA1 VAL 97 HG23 -0.13 0.00 -0.34 -0.04 0.95 0.44 1yaiA1 SER 98 H -0.47 0.69 0.22 -0.55 8.46 8.35 1yaiA1 SER 98 HA -0.22 0.11 0.50 -0.75 4.49 4.12 1yaiA1 SER 98 HB2 0.10 -0.06 0.20 -0.04 3.95 4.14 1yaiA1 SER 98 HB3 0.04 0.12 0.14 -0.04 3.93 4.19 1yaiA1 ALA 99 H 0.05 0.16 0.19 -0.55 8.40 8.25 1yaiA1 ALA 99 HA -0.00 0.14 0.45 -0.75 4.34 4.17 1yaiA1 ALA 99 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 1yaiA1 ASN 100 H -0.01 -0.02 -0.30 -0.55 8.53 7.64 1yaiA1 ASN 100 HA -0.01 0.29 0.90 -0.75 4.76 5.18 1yaiA1 ASN 100 HB2 -0.01 0.05 0.16 -0.04 2.88 3.04 1yaiA1 ASN 100 HB3 0.00 -0.00 0.02 -0.04 2.79 2.76 1yaiA1 ASN 100 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 1yaiA1 ASN 100 HD22 -0.00 0.03 0.01 -0.04 7.74 7.74 1yaiA1 GLY 101 H -0.06 0.55 -0.40 -0.55 8.43 7.97 1yaiA1 GLY 101 HA2 -0.07 0.33 0.19 -0.51 4.01 3.95 1yaiA1 GLY 101 HA3 -0.05 0.01 0.48 -0.51 4.01 3.95 1yaiA1 LEU 102 H -0.08 -0.08 -0.21 -0.55 8.37 7.45 1yaiA1 LEU 102 HA -0.07 0.40 1.10 -0.75 4.35 5.02 1yaiA1 LEU 102 HB2 -0.03 -0.16 0.02 -0.04 1.64 1.43 1yaiA1 LEU 102 HB3 -0.03 0.05 -0.11 -0.04 1.64 1.51 1yaiA1 LEU 102 HG -0.02 0.14 0.01 -0.04 1.64 1.72 1yaiA1 LEU 102 HD13 -0.03 0.00 -0.28 -0.04 0.93 0.58 1yaiA1 LEU 102 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 1yaiA1 ALA 103 H -0.07 0.67 0.19 -0.55 8.40 8.65 1yaiA1 ALA 103 HA -0.12 0.21 0.97 -0.75 4.34 4.66 1yaiA1 ALA 103 HB3 -0.13 -0.01 -0.02 -0.04 1.41 1.21 1yaiA1 THR 104 H 0.05 0.06 0.13 -0.55 8.28 7.97 1yaiA1 THR 104 HA 0.02 0.55 0.90 -0.75 4.39 5.10 1yaiA1 THR 104 HB 0.04 0.02 0.17 -0.04 4.32 4.50 1yaiA1 THR 104 HG23 0.01 -0.02 -0.19 -0.04 1.22 0.98 1yaiA1 ASN 105 H 0.11 0.00 0.16 -0.55 8.53 8.26 1yaiA1 ASN 105 HA 0.08 0.15 0.74 -0.75 4.76 4.97 1yaiA1 ASN 105 HB2 0.17 -0.08 0.11 -0.04 2.88 3.03 1yaiA1 ASN 105 HB3 0.19 -0.05 0.21 -0.04 2.79 3.10 1yaiA1 ASN 105 HD21 0.06 0.00 -0.02 -0.04 7.03 7.03 1yaiA1 ASN 105 HD22 0.11 -0.09 -0.02 -0.04 7.74 7.71 1yaiA1 PRO 106 HA 0.12 0.34 0.77 -0.51 4.44 5.16 1yaiA1 PRO 106 HB2 0.10 -0.04 -0.10 -0.04 2.28 2.20 1yaiA1 PRO 106 HB3 0.09 -0.02 0.05 -0.04 2.02 2.10 1yaiA1 PRO 106 HG2 0.06 -0.03 0.07 -0.04 2.03 2.09 1yaiA1 PRO 106 HG3 0.06 0.01 0.08 -0.04 2.03 2.14 1yaiA1 PRO 106 HD2 0.06 -0.00 0.29 -0.04 3.68 3.98 1yaiA1 PRO 106 HD3 0.06 0.33 0.37 -0.04 3.65 4.37 1yaiA1 VAL 107 H 0.22 0.53 0.37 -0.55 8.24 8.81 1yaiA1 VAL 107 HA 0.16 0.11 0.78 -0.75 4.13 4.42 1yaiA1 VAL 107 HB 0.20 -0.03 0.11 -0.04 2.12 2.36 1yaiA1 VAL 107 HG13 0.14 0.06 -0.19 -0.04 0.97 0.94 1yaiA1 VAL 107 HG23 0.28 0.04 -0.09 -0.04 0.95 1.14 1yaiA1 LEU 108 H 0.19 0.17 0.17 -0.55 8.37 8.36 1yaiA1 LEU 108 HA 0.25 0.26 0.91 -0.75 4.35 5.01 1yaiA1 LEU 108 HB2 0.14 -0.04 -0.10 -0.04 1.64 1.59 1yaiA1 LEU 108 HB3 0.15 -0.02 0.08 -0.04 1.64 1.81 1yaiA1 LEU 108 HG 0.18 0.03 -0.58 -0.04 1.64 1.22 1yaiA1 LEU 108 HD13 0.16 0.01 -0.53 -0.04 0.93 0.53 1yaiA1 LEU 108 HD23 0.11 0.01 -0.13 -0.04 0.89 0.83 1yaiA1 ALA 109 H 0.28 0.67 0.22 -0.55 8.40 9.03 1yaiA1 ALA 109 HA 0.17 0.21 0.90 -0.75 4.34 4.85 1yaiA1 ALA 109 HB3 0.24 0.00 0.13 -0.04 1.41 1.74 1yaiA1 PRO 110 HA 0.15 0.24 0.76 -0.51 4.44 5.08 1yaiA1 PRO 110 HB2 0.14 -0.01 0.05 -0.04 2.28 2.41 1yaiA1 PRO 110 HB3 0.16 0.03 0.15 -0.04 2.02 2.32 1yaiA1 PRO 110 HG2 0.19 0.14 0.08 -0.04 2.03 2.40 1yaiA1 PRO 110 HG3 0.25 -0.04 0.03 -0.04 2.03 2.22 1yaiA1 PRO 110 HD2 0.19 0.19 0.24 -0.04 3.68 4.26 1yaiA1 PRO 110 HD3 0.23 0.17 -0.03 -0.04 3.65 3.97 1yaiA1 ARG 111 H 0.11 0.15 -0.19 -0.55 8.46 7.98 1yaiA1 ARG 111 HA 0.07 0.15 0.74 -0.75 4.34 4.54 1yaiA1 ARG 111 HB2 0.05 0.09 0.07 -0.04 1.90 2.07 1yaiA1 ARG 111 HB3 0.04 -0.07 0.11 -0.04 1.80 1.84 1yaiA1 ARG 111 HG2 0.05 -0.08 -0.06 -0.04 1.67 1.55 1yaiA1 ARG 111 HG3 0.09 -0.02 -0.06 -0.04 1.67 1.64 1yaiA1 ARG 111 HD2 0.04 -0.19 -0.35 -0.04 3.22 2.68 1yaiA1 ARG 111 HD3 0.01 0.22 -0.03 -0.04 3.22 3.38 1yaiA1 LEU 112 H 0.11 0.19 -0.26 -0.55 8.37 7.87 1yaiA1 LEU 112 HA 0.10 0.23 1.03 -0.75 4.35 4.95 1yaiA1 LEU 112 HB2 0.16 -0.01 0.03 -0.04 1.64 1.78 1yaiA1 LEU 112 HB3 0.11 0.02 -0.08 -0.04 1.64 1.66 1yaiA1 LEU 112 HG 0.12 0.02 -0.15 -0.04 1.64 1.59 1yaiA1 LEU 112 HD13 0.18 0.00 -0.06 -0.04 0.93 1.01 1yaiA1 LEU 112 HD23 0.18 0.01 -0.11 -0.04 0.89 0.94 1yaiA1 THR 113 H 0.07 0.22 0.15 -0.55 8.28 8.17 1yaiA1 THR 113 HA 0.03 0.21 0.78 -0.75 4.39 4.66 1yaiA1 THR 113 HB 0.02 -0.05 0.09 -0.04 4.32 4.34 1yaiA1 THR 113 HG23 0.04 0.06 -0.13 -0.04 1.22 1.14 1yaiA1 LEU 114 H -0.00 0.20 0.08 -0.55 8.37 8.10 1yaiA1 LEU 114 HA -0.04 0.12 0.37 -0.75 4.35 4.05 1yaiA1 LEU 114 HB2 -0.03 -0.01 0.05 -0.04 1.64 1.61 1yaiA1 LEU 114 HB3 -0.02 0.01 0.06 -0.04 1.64 1.65 1yaiA1 LEU 114 HG -0.03 0.04 -0.15 -0.04 1.64 1.46 1yaiA1 LEU 114 HD13 -0.10 -0.01 -0.11 -0.04 0.93 0.67 1yaiA1 LEU 114 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.75 1yaiA1 LYS 115 H 0.01 0.05 -0.13 -0.55 8.42 7.79 1yaiA1 LYS 115 HA 0.01 0.09 0.29 -0.75 4.32 3.94 1yaiA1 LYS 115 HB2 0.02 -0.07 0.03 -0.04 1.87 1.81 1yaiA1 LYS 115 HB3 0.02 0.07 -0.06 -0.04 1.79 1.77 1yaiA1 LYS 115 HG2 0.01 0.06 0.03 -0.04 1.46 1.51 1yaiA1 LYS 115 HG3 0.00 -0.08 0.07 -0.04 1.46 1.41 1yaiA1 LYS 115 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1yaiA1 LYS 115 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1yaiA1 LYS 115 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1yaiA1 LYS 115 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1yaiA1 GLU 116 H 0.04 0.03 -0.28 -0.55 8.60 7.85 1yaiA1 GLU 116 HA 0.08 0.10 0.41 -0.75 4.29 4.13 1yaiA1 GLU 116 HB2 0.15 0.02 0.08 -0.04 2.09 2.30 1yaiA1 GLU 116 HB3 0.09 -0.07 0.06 -0.04 1.99 2.02 1yaiA1 GLU 116 HG2 0.06 0.09 0.05 -0.04 2.34 2.50 1yaiA1 GLU 116 HG3 0.02 0.09 -0.29 -0.04 2.34 2.12 1yaiA1 LEU 117 H 0.01 0.33 -0.49 -0.55 8.37 7.68 1yaiA1 LEU 117 HA -0.06 0.08 0.36 -0.75 4.35 3.97 1yaiA1 LEU 117 HB2 -0.01 0.07 0.01 -0.04 1.64 1.68 1yaiA1 LEU 117 HB3 0.02 -0.08 -0.03 -0.04 1.64 1.51 1yaiA1 LEU 117 HG 0.00 0.19 0.00 -0.04 1.64 1.79 1yaiA1 LEU 117 HD13 0.05 -0.04 -0.13 -0.04 0.93 0.77 1yaiA1 LEU 117 HD23 -0.08 -0.00 -0.13 -0.04 0.89 0.64 1yaiA1 LYS 118 H 0.02 0.24 -0.26 -0.55 8.42 7.87 1yaiA1 LYS 118 HA -0.02 -0.02 0.25 -0.75 4.32 3.77 1yaiA1 LYS 118 HB2 -0.03 -0.01 0.01 -0.04 1.87 1.80 1yaiA1 LYS 118 HB3 -0.03 -0.00 0.08 -0.04 1.79 1.80 1yaiA1 LYS 118 HG2 0.00 0.12 0.12 -0.04 1.46 1.66 1yaiA1 LYS 118 HG3 -0.00 -0.03 0.08 -0.04 1.46 1.47 1yaiA1 LYS 118 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1yaiA1 LYS 118 HD3 -0.01 -0.04 -0.08 -0.04 1.68 1.51 1yaiA1 LYS 118 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1yaiA1 LYS 118 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1yaiA1 GLY 119 H -0.07 0.66 0.35 -0.55 8.43 8.82 1yaiA1 GLY 119 HA2 -0.13 -0.02 0.42 -0.51 4.01 3.77 1yaiA1 GLY 119 HA3 -0.25 0.03 0.48 -0.51 4.01 3.75 1yaiA1 HIS 120 H -0.07 0.32 0.00 -0.55 8.41 8.12 1yaiA1 HIS 120 HA -0.03 0.23 0.69 -0.75 4.63 4.77 1yaiA1 HIS 120 HB2 -0.16 -0.06 -0.04 -0.04 3.26 2.97 1yaiA1 HIS 120 HB3 -0.11 0.26 0.12 -0.04 3.20 3.44 1yaiA1 HIS 120 HD2 -0.25 0.03 -0.20 -0.04 6.97 6.50 1yaiA1 HIS 120 HE1 0.08 -0.15 0.00 -0.04 7.75 7.63 1yaiA1 ALA 121 H 0.12 0.46 0.14 -0.55 8.40 8.57 1yaiA1 ALA 121 HA 0.03 0.12 1.10 -0.75 4.34 4.84 1yaiA1 ALA 121 HB3 0.02 -0.03 0.03 -0.04 1.41 1.39 1yaiA1 ILE 122 H 0.02 0.64 0.37 -0.55 8.25 8.74 1yaiA1 ILE 122 HA -0.04 0.17 0.82 -0.75 4.18 4.37 1yaiA1 ILE 122 HB 0.07 -0.08 0.03 -0.04 1.89 1.87 1yaiA1 ILE 122 HG12 0.06 0.05 -0.15 -0.04 1.49 1.41 1yaiA1 ILE 122 HG13 0.07 -0.01 -0.12 -0.04 1.21 1.12 1yaiA1 ILE 122 HG23 -0.02 0.00 -0.20 -0.04 0.93 0.68 1yaiA1 ILE 122 HD13 0.22 -0.01 -0.18 -0.04 0.88 0.88 1yaiA1 MET 123 H -0.05 0.70 0.36 -0.55 8.47 8.93 1yaiA1 MET 123 HA -0.09 0.25 1.22 -0.75 4.52 5.14 1yaiA1 MET 123 HB2 -0.29 -0.01 -0.18 -0.04 2.15 1.62 1yaiA1 MET 123 HB3 -0.02 -0.06 -0.03 -0.04 2.03 1.87 1yaiA1 MET 123 HG2 -0.61 -0.03 -0.16 -0.04 2.63 1.79 1yaiA1 MET 123 HG3 -0.52 0.05 -0.18 -0.04 2.56 1.87 1yaiA1 MET 123 HE3 -0.37 0.01 -0.06 -0.04 2.10 1.64 1yaiA1 ILE 124 H -0.10 0.60 0.37 -0.55 8.25 8.57 1yaiA1 ILE 124 HA 0.11 0.35 1.00 -0.75 4.18 4.89 1yaiA1 ILE 124 HB -0.08 -0.13 0.08 -0.04 1.89 1.72 1yaiA1 ILE 124 HG12 0.13 0.09 -0.15 -0.04 1.49 1.51 1yaiA1 ILE 124 HG13 0.14 -0.09 -0.42 -0.04 1.21 0.80 1yaiA1 ILE 124 HG23 -0.16 0.04 -0.15 -0.04 0.93 0.62 1yaiA1 ILE 124 HD13 -0.10 -0.02 -0.21 -0.04 0.88 0.52 1yaiA1 HIS 125 H 0.19 0.69 0.25 -0.55 8.41 9.00 1yaiA1 HIS 125 HA 0.04 0.08 0.95 -0.75 4.63 4.94 1yaiA1 HIS 125 HB2 0.06 -0.05 0.09 -0.04 3.26 3.33 1yaiA1 HIS 125 HB3 0.07 0.21 -0.01 -0.04 3.20 3.42 1yaiA1 HIS 125 HD2 -0.13 0.12 -0.44 -0.04 6.97 6.47 1yaiA1 HIS 125 HE1 0.27 -0.03 -0.18 -0.04 7.75 7.76 1yaiA1 ALA 126 H 0.16 0.51 0.23 -0.55 8.40 8.75 1yaiA1 ALA 126 HA 0.19 0.02 0.50 -0.75 4.34 4.30 1yaiA1 ALA 126 HB3 0.07 -0.05 0.12 -0.04 1.41 1.50 1yaiA1 GLY 127 H 0.11 0.53 0.19 -0.55 8.43 8.71 1yaiA1 GLY 127 HA2 -0.03 0.05 0.58 -0.51 4.01 4.10 1yaiA1 GLY 127 HA3 0.01 0.16 0.39 -0.51 4.01 4.05 1yaiA1 GLY 128 H -0.04 0.04 0.04 -0.55 8.43 7.93 1yaiA1 GLY 128 HA2 -0.04 0.21 0.33 -0.51 4.01 3.99 1yaiA1 GLY 128 HA3 -0.04 -0.05 0.25 -0.51 4.01 3.65 1yaiA1 ASP 129 H -0.05 0.19 -0.04 -0.55 8.40 7.95 1yaiA1 ASP 129 HA -0.08 0.27 0.64 -0.75 4.63 4.72 1yaiA1 ASP 129 HB2 -0.01 0.01 -0.21 -0.04 2.71 2.45 1yaiA1 ASP 129 HB3 -0.23 -0.00 0.11 -0.04 2.70 2.54 1yaiA1 ASN 130 H -0.10 0.37 0.16 -0.55 8.53 8.41 1yaiA1 ASN 130 HA -0.05 0.17 0.74 -0.75 4.76 4.86 1yaiA1 ASN 130 HB2 0.01 0.02 0.13 -0.04 2.88 2.99 1yaiA1 ASN 130 HB3 -0.02 -0.00 0.03 -0.04 2.79 2.75 1yaiA1 ASN 130 HD21 -0.01 0.39 0.12 -0.04 7.03 7.50 1yaiA1 ASN 130 HD22 0.01 -0.05 0.03 -0.04 7.74 7.69 1yaiA1 HIS 131 H -0.34 0.03 -0.31 -0.55 8.41 7.25 1yaiA1 HIS 131 HA -0.31 0.09 0.17 -0.75 4.63 3.82 1yaiA1 HIS 131 HB2 -1.33 0.14 -0.20 -0.04 3.26 1.83 1yaiA1 HIS 131 HB3 -1.43 -0.13 -0.41 -0.04 3.20 1.19 1yaiA1 HIS 131 HD2 0.02 0.00 -0.15 -0.04 6.97 6.79 1yaiA1 HIS 131 HE1 -0.09 0.31 -0.05 -0.04 7.75 7.87 1yaiA1 SER 132 H 0.04 0.15 -0.13 -0.55 8.46 7.97 1yaiA1 SER 132 HA -0.08 0.26 0.58 -0.75 4.49 4.49 1yaiA1 SER 132 HB2 -0.06 0.18 -0.16 -0.04 3.95 3.87 1yaiA1 SER 132 HB3 -0.03 0.13 -0.12 -0.04 3.93 3.87 1yaiA1 ASP 133 H -0.02 0.26 0.14 -0.55 8.40 8.23 1yaiA1 ASP 133 HA -0.04 -0.01 0.76 -0.75 4.63 4.59 1yaiA1 ASP 133 HB2 -0.03 0.10 0.10 -0.04 2.71 2.85 1yaiA1 ASP 133 HB3 -0.03 0.02 0.14 -0.04 2.70 2.79 1yaiA1 MET 134 H -0.02 0.11 -0.20 -0.55 8.47 7.82 1yaiA1 MET 134 HA -0.01 0.17 0.70 -0.75 4.52 4.62 1yaiA1 MET 134 HB2 0.00 0.01 0.04 -0.04 2.15 2.16 1yaiA1 MET 134 HB3 -0.00 0.06 -0.07 -0.04 2.03 1.98 1yaiA1 MET 134 HG2 -0.01 0.07 -0.10 -0.04 2.63 2.55 1yaiA1 MET 134 HG3 -0.01 -0.12 -0.16 -0.04 2.56 2.22 1yaiA1 MET 134 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 1yaiA1 PRO 135 HA -0.01 0.06 0.34 -0.51 4.44 4.31 1yaiA1 PRO 135 HB2 -0.01 0.04 -0.06 -0.04 2.28 2.20 1yaiA1 PRO 135 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 1yaiA1 PRO 135 HG2 -0.01 0.03 -0.06 -0.04 2.03 1.95 1yaiA1 PRO 135 HG3 -0.00 0.04 0.01 -0.04 2.03 2.04 1yaiA1 PRO 135 HD2 -0.01 0.10 0.29 -0.04 3.68 4.02 1yaiA1 PRO 135 HD3 0.00 0.11 0.03 -0.04 3.65 3.76 1yaiA1 LYS 136 H -0.03 0.21 -0.40 -0.55 8.42 7.64 1yaiA1 LYS 136 HA -0.03 0.21 0.94 -0.75 4.32 4.68 1yaiA1 LYS 136 HB2 -0.04 -0.02 -0.09 -0.04 1.87 1.68 1yaiA1 LYS 136 HB3 -0.05 0.02 -0.07 -0.04 1.79 1.65 1yaiA1 LYS 136 HG2 -0.02 0.00 -0.02 -0.04 1.46 1.38 1yaiA1 LYS 136 HG3 -0.02 0.10 -0.05 -0.04 1.46 1.45 1yaiA1 LYS 136 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.58 1yaiA1 LYS 136 HD3 -0.02 -0.06 -0.20 -0.04 1.68 1.36 1yaiA1 LYS 136 HE2 -0.03 -0.04 -0.07 -0.04 2.99 2.81 1yaiA1 LYS 136 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.94 1yaiA1 ALA 137 H -0.05 0.14 0.09 -0.55 8.40 8.03 1yaiA1 ALA 137 HA -0.07 0.06 0.49 -0.75 4.34 4.07 1yaiA1 ALA 137 HB3 -0.07 0.02 0.08 -0.04 1.41 1.40 1yaiA1 LEU 138 H -0.15 0.09 0.18 -0.55 8.37 7.95 1yaiA1 LEU 138 HA -0.60 -0.02 0.31 -0.75 4.35 3.29 1yaiA1 LEU 138 HB2 -0.30 0.06 0.00 -0.04 1.64 1.36 1yaiA1 LEU 138 HB3 -0.63 0.04 0.13 -0.04 1.64 1.15 1yaiA1 LEU 138 HG -0.20 -0.13 -0.17 -0.04 1.64 1.10 1yaiA1 LEU 138 HD13 -0.22 0.02 -0.09 -0.04 0.93 0.60 1yaiA1 LEU 138 HD23 -0.40 -0.00 -0.00 -0.04 0.89 0.45 1yaiA1 GLY 139 H -0.15 0.47 -0.13 -0.55 8.43 8.07 1yaiA1 GLY 139 HA2 -0.06 0.03 0.32 -0.51 4.01 3.79 1yaiA1 GLY 139 HA3 -0.13 -0.02 0.43 -0.51 4.01 3.78 1yaiA1 GLY 140 H -0.13 0.44 -0.52 -0.55 8.43 7.68 1yaiA1 GLY 140 HA2 -0.06 -0.02 0.15 -0.51 4.01 3.57 1yaiA1 GLY 140 HA3 -0.05 0.05 0.40 -0.51 4.01 3.90 1yaiA1 GLY 141 H -0.14 0.24 -0.20 -0.55 8.43 7.78 1yaiA1 GLY 141 HA2 -0.01 0.15 0.17 -0.51 4.01 3.81 1yaiA1 GLY 141 HA3 -0.20 0.04 0.23 -0.51 4.01 3.56 1yaiA1 GLY 142 H -0.03 0.02 -0.22 -0.55 8.43 7.66 1yaiA1 GLY 142 HA2 0.04 -0.02 0.21 -0.51 4.01 3.74 1yaiA1 GLY 142 HA3 0.06 0.03 0.40 -0.51 4.01 3.98 1yaiA1 ALA 143 H 0.07 0.07 0.19 -0.55 8.40 8.19 1yaiA1 ALA 143 HA 0.07 0.04 0.40 -0.75 4.34 4.09 1yaiA1 ALA 143 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1yaiA1 ARG 144 H -0.01 0.15 0.16 -0.55 8.46 8.22 1yaiA1 ARG 144 HA -0.27 0.20 0.80 -0.75 4.34 4.32 1yaiA1 ARG 144 HB2 -0.09 0.11 0.08 -0.04 1.90 1.96 1yaiA1 ARG 144 HB3 -0.21 0.02 -0.04 -0.04 1.80 1.53 1yaiA1 ARG 144 HG2 -0.35 0.03 -0.12 -0.04 1.67 1.18 1yaiA1 ARG 144 HG3 -0.02 -0.07 -0.10 -0.04 1.67 1.44 1yaiA1 ARG 144 HD2 -0.03 0.11 -0.10 -0.04 3.22 3.15 1yaiA1 ARG 144 HD3 -0.14 0.05 -0.13 -0.04 3.22 2.96 1yaiA1 VAL 145 H -0.12 0.59 0.35 -0.55 8.24 8.51 1yaiA1 VAL 145 HA -0.05 0.10 0.99 -0.75 4.13 4.41 1yaiA1 VAL 145 HB -0.05 -0.08 0.04 -0.04 2.12 1.99 1yaiA1 VAL 145 HG13 0.01 0.01 -0.19 -0.04 0.97 0.76 1yaiA1 VAL 145 HG23 -0.09 0.05 -0.27 -0.04 0.95 0.61 1yaiA1 ALA 146 H -0.11 0.48 0.30 -0.55 8.40 8.52 1yaiA1 ALA 146 HA -0.06 0.25 0.85 -0.75 4.34 4.62 1yaiA1 ALA 146 HB3 -0.07 -0.00 -0.14 -0.04 1.41 1.15 1yaiA1 CYS 147 H -0.04 0.57 0.36 -0.55 8.50 8.83 1yaiA1 CYS 147 HA -0.05 0.37 1.02 -0.75 4.58 5.17 1yaiA1 CYS 147 HB2 -0.10 -0.00 -0.25 -0.04 2.97 2.58 1yaiA1 CYS 147 HB3 -0.05 -0.03 0.01 -0.04 2.97 2.85 1yaiA1 GLY 148 H -0.01 0.59 0.35 -0.55 8.43 8.82 1yaiA1 GLY 148 HA2 -0.00 0.10 0.67 -0.51 4.01 4.27 1yaiA1 GLY 148 HA3 0.02 0.09 0.32 -0.51 4.01 3.93 1yaiA1 VAL 149 H 0.00 0.18 0.14 -0.55 8.24 8.00 1yaiA1 VAL 149 HA 0.01 0.23 0.94 -0.75 4.13 4.55 1yaiA1 VAL 149 HB -0.01 -0.06 0.04 -0.04 2.12 2.05 1yaiA1 VAL 149 HG13 -0.02 0.04 -0.25 -0.04 0.97 0.70 1yaiA1 VAL 149 HG23 -0.01 0.01 -0.35 -0.04 0.95 0.55 1yaiA1 ILE 150 H 0.01 0.85 0.33 -0.55 8.25 8.89 1yaiA1 ILE 150 HA 0.01 -0.02 0.59 -0.75 4.18 4.01 1yaiA1 ILE 150 HB 0.01 0.12 0.13 -0.04 1.89 2.11 1yaiA1 ILE 150 HG12 0.05 -0.08 -0.15 -0.04 1.49 1.28 1yaiA1 ILE 150 HG13 0.04 0.04 -0.02 -0.04 1.21 1.23 1yaiA1 ILE 150 HG23 0.00 -0.03 -0.25 -0.04 0.93 0.62 1yaiA1 ILE 150 HD13 0.06 0.01 -0.16 -0.04 0.88 0.75 1yaiA1 GLN 151 H -0.00 0.16 0.14 -0.55 8.47 8.21 1yaiA1 GLN 151 HA -0.01 0.07 0.22 -0.75 4.36 3.89 1yaiA1 GLN 151 HB2 -0.01 0.01 -0.02 -0.04 2.15 2.08 1yaiA1 GLN 151 HB3 -0.02 0.04 -0.00 -0.04 2.02 1.99 1yaiA1 GLN 151 HG2 -0.02 0.01 0.08 -0.04 2.40 2.43 1yaiA1 GLN 151 HG3 -0.01 0.00 0.07 -0.04 2.39 2.41 1yaiA1 GLN 151 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 1yaiA1 GLN 151 HE22 -0.02 0.00 0.03 -0.04 7.69 7.66