============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 12 1.000 -1.329 -9.436 -1.653 -99.200 -91.000 PHE 24 1.000 3.722 0.499 1.480 -99.200 -91.000 HIS 26 0.900 1.020 1.924 5.343 -99.200 -91.000 HIS 29 0.900 6.110 4.385 0.718 -99.200 -91.000 HIS 38 0.900 -4.466 2.180 1.704 -99.200 -91.000 HIS 39 0.900 -7.634 3.586 -6.212 -99.200 -91.000 TYR 46 0.840 -7.971 3.627 4.559 -99.200 -91.000 HIS 55 0.900 -5.845 -2.278 -8.641 -99.200 -91.000 TRP 68 1.040 -0.002 -7.099 -6.789 -99.200 -91.000 TRP6 68 1.020 -0.256 -5.081 -5.593 -99.200 -91.000 TYR 69 0.840 4.792 -6.919 -13.412 -99.200 -91.000 HIS 73 0.900 6.253 -4.484 -11.017 -99.200 -91.000 HIS 87 0.900 9.406 3.977 -5.198 -99.200 -91.000 HIS 110 0.900 11.099 -6.851 -6.888 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wadA1 VAL 1 HA -0.16 -0.11 0.20 -0.75 4.13 3.30 1wadA1 VAL 1 HB -0.42 -0.03 0.04 -0.04 2.12 1.66 1wadA1 VAL 1 HG13 -0.70 0.02 -0.15 -0.04 0.97 0.10 1wadA1 VAL 1 HG23 -0.25 -0.01 0.01 -0.04 0.95 0.66 1wadA1 ASP 2 H -0.13 0.04 0.06 -0.55 8.40 7.82 1wadA1 ASP 2 HA -0.08 0.08 0.58 -0.75 4.63 4.45 1wadA1 VAL 3 H -0.07 0.06 0.16 -0.55 8.24 7.84 1wadA1 VAL 3 HA -0.23 0.14 0.55 -0.75 4.13 3.84 1wadA1 VAL 3 HB -0.03 0.01 0.10 -0.04 2.12 2.16 1wadA1 VAL 3 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.87 1wadA1 VAL 3 HG23 -0.13 0.04 -0.01 -0.04 0.95 0.80 1wadA1 PRO 4 HA -0.06 0.03 0.43 -0.51 4.44 4.32 1wadA1 PRO 4 HB2 0.03 0.16 -0.05 -0.04 2.28 2.38 1wadA1 PRO 4 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.06 1wadA1 PRO 4 HG2 -0.27 -0.01 0.04 -0.04 2.03 1.74 1wadA1 PRO 4 HG3 -0.10 0.06 0.08 -0.04 2.03 2.02 1wadA1 PRO 4 HD2 -0.96 0.03 0.20 -0.04 3.68 2.91 1wadA1 PRO 4 HD3 -0.31 0.28 0.25 -0.04 3.65 3.82 1wadA1 ALA 5 H 0.00 0.06 0.15 -0.55 8.40 8.06 1wadA1 ALA 5 HA 0.02 0.02 0.44 -0.75 4.34 4.07 1wadA1 ALA 5 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1wadA1 ASP 6 H 0.04 0.06 0.18 -0.55 8.40 8.13 1wadA1 ASP 6 HA 0.09 -0.06 0.64 -0.75 4.63 4.54 1wadA1 ASP 6 HB2 0.02 0.05 0.12 -0.04 2.71 2.86 1wadA1 ASP 6 HB3 0.01 0.06 0.05 -0.04 2.70 2.78 1wadA1 GLY 7 H 0.04 0.12 0.09 -0.55 8.43 8.13 1wadA1 GLY 7 HA2 0.04 -0.01 0.18 -0.51 4.01 3.72 1wadA1 GLY 7 HA3 0.04 0.11 0.47 -0.51 4.01 4.12 1wadA1 ALA 8 H 0.14 0.39 0.12 -0.55 8.40 8.51 1wadA1 ALA 8 HA 0.09 0.05 0.49 -0.75 4.34 4.22 1wadA1 ALA 8 HB3 0.24 0.02 0.10 -0.04 1.41 1.72 1wadA1 LYS 9 H 0.04 0.13 0.23 -0.55 8.42 8.27 1wadA1 LYS 9 HA 0.04 0.16 0.62 -0.75 4.32 4.39 1wadA1 ILE 10 H 0.04 0.75 0.36 -0.55 8.25 8.85 1wadA1 ILE 10 HA -0.25 0.11 0.91 -0.75 4.18 4.20 1wadA1 ILE 10 HB 0.14 0.01 0.28 -0.04 1.89 2.28 1wadA1 ILE 10 HG12 0.13 0.00 -0.18 -0.04 1.49 1.41 1wadA1 ILE 10 HG13 0.16 0.14 -0.13 -0.04 1.21 1.33 1wadA1 ILE 10 HG23 0.43 -0.03 -0.08 -0.04 0.93 1.21 1wadA1 ILE 10 HD13 0.20 -0.01 -0.07 -0.04 0.88 0.95 1wadA1 ASP 11 H -0.59 0.21 -0.05 -0.55 8.40 7.43 1wadA1 ASP 11 HA 0.03 0.17 0.66 -0.75 4.63 4.74 1wadA1 ASP 11 HB2 -0.03 0.01 -0.16 -0.04 2.71 2.48 1wadA1 ASP 11 HB3 -0.10 -0.00 0.07 -0.04 2.70 2.62 1wadA1 PHE 12 H 0.16 0.12 0.07 -0.55 8.34 8.13 1wadA1 PHE 12 HA -0.00 0.18 0.71 -0.75 4.62 4.76 1wadA1 PHE 12 HB2 -0.13 0.00 0.04 -0.04 3.15 3.02 1wadA1 PHE 12 HB3 -0.15 0.04 0.05 -0.04 3.06 2.96 1wadA1 PHE 12 HD2 -0.25 0.05 0.00 -0.04 7.28 7.04 1wadA1 PHE 12 HE2 -0.20 0.04 -0.01 -0.04 7.38 7.17 1wadA1 PHE 12 HZ -0.13 0.03 0.01 -0.04 7.32 7.19 1wadA1 ILE 13 H 0.30 0.05 0.02 -0.55 8.25 8.07 1wadA1 ILE 13 HA 0.19 0.16 0.88 -0.75 4.18 4.65 1wadA1 ILE 13 HB 0.28 -0.00 0.13 -0.04 1.89 2.25 1wadA1 ILE 13 HG12 0.31 0.12 0.05 -0.04 1.49 1.92 1wadA1 ILE 13 HG13 0.56 -0.09 -0.13 -0.04 1.21 1.51 1wadA1 ILE 13 HG23 0.14 -0.01 -0.21 -0.04 0.93 0.81 1wadA1 ILE 13 HD13 0.39 -0.01 -0.05 -0.04 0.88 1.17 1wadA1 ALA 14 H 0.09 0.19 0.09 -0.55 8.40 8.22 1wadA1 ALA 14 HA 0.06 0.13 0.58 -0.75 4.34 4.35 1wadA1 ALA 14 HB3 0.04 0.02 0.14 -0.04 1.41 1.57 1wadA1 GLY 15 H 0.06 0.26 0.15 -0.55 8.43 8.35 1wadA1 GLY 15 HA2 0.04 0.01 0.24 -0.51 4.01 3.79 1wadA1 GLY 15 HA3 0.03 0.10 0.38 -0.51 4.01 4.01 1wadA1 GLY 16 H 0.02 0.04 -0.51 -0.55 8.43 7.43 1wadA1 GLY 16 HA2 0.01 0.04 0.19 -0.51 4.01 3.74 1wadA1 GLY 16 HA3 0.01 0.11 0.70 -0.51 4.01 4.31 1wadA1 GLU 17 H 0.00 0.15 0.12 -0.55 8.60 8.33 1wadA1 GLU 17 HA 0.01 0.04 0.29 -0.75 4.29 3.87 1wadA1 LYS 18 H 0.00 0.12 -0.41 -0.55 8.42 7.58 1wadA1 LYS 18 HA 0.00 0.16 0.72 -0.75 4.32 4.45 1wadA1 ASN 19 H 0.01 0.22 -0.03 -0.55 8.53 8.19 1wadA1 ASN 19 HA 0.02 0.02 0.89 -0.75 4.76 4.94 1wadA1 ASN 19 HB2 0.02 0.01 0.00 -0.04 2.88 2.88 1wadA1 ASN 19 HB3 0.02 0.02 0.08 -0.04 2.79 2.87 1wadA1 ASN 19 HD21 0.03 0.05 -0.12 -0.04 7.03 6.95 1wadA1 ASN 19 HD22 0.03 -0.03 -0.10 -0.04 7.74 7.60 1wadA1 LEU 20 H 0.04 0.11 0.16 -0.55 8.37 8.14 1wadA1 LEU 20 HA 0.05 0.13 0.77 -0.75 4.35 4.55 1wadA1 LEU 20 HB2 0.06 -0.05 0.09 -0.04 1.64 1.70 1wadA1 LEU 20 HB3 0.07 0.09 -0.02 -0.04 1.64 1.75 1wadA1 LEU 20 HG -0.06 -0.02 -0.07 -0.04 1.64 1.44 1wadA1 LEU 20 HD13 -0.57 0.01 -0.01 -0.04 0.93 0.31 1wadA1 LEU 20 HD23 -0.06 0.02 -0.17 -0.04 0.89 0.63 1wadA1 THR 21 H 0.10 0.23 0.20 -0.55 8.28 8.26 1wadA1 THR 21 HA 0.08 0.23 0.93 -0.75 4.39 4.87 1wadA1 THR 21 HB 0.05 -0.01 0.09 -0.04 4.32 4.40 1wadA1 THR 21 HG23 0.03 0.00 -0.15 -0.04 1.22 1.05 1wadA1 VAL 22 H 0.09 0.59 0.33 -0.55 8.24 8.71 1wadA1 VAL 22 HA 0.07 0.33 1.03 -0.75 4.13 4.81 1wadA1 VAL 22 HB 0.11 -0.08 0.13 -0.04 2.12 2.25 1wadA1 VAL 22 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 1wadA1 VAL 22 HG23 0.04 0.05 -0.15 -0.04 0.95 0.85 1wadA1 VAL 23 H 0.06 0.28 0.18 -0.55 8.24 8.21 1wadA1 VAL 23 HA 0.09 0.27 0.92 -0.75 4.13 4.66 1wadA1 VAL 23 HB 0.04 0.03 0.13 -0.04 2.12 2.27 1wadA1 VAL 23 HG13 0.04 -0.03 -0.25 -0.04 0.97 0.69 1wadA1 VAL 23 HG23 0.04 0.01 -0.13 -0.04 0.95 0.83 1wadA1 PHE 24 H 0.21 0.88 0.25 -0.55 8.34 9.12 1wadA1 PHE 24 HA 0.03 0.19 0.93 -0.75 4.62 5.02 1wadA1 PHE 24 HB2 0.03 0.02 -0.05 -0.04 3.15 3.11 1wadA1 PHE 24 HB3 0.05 -0.02 0.09 -0.04 3.06 3.14 1wadA1 PHE 24 HD2 -0.10 -0.01 -0.14 -0.04 7.28 6.99 1wadA1 PHE 24 HE2 -1.08 0.00 -0.12 -0.04 7.38 6.15 1wadA1 PHE 24 HZ -0.64 0.03 -0.07 -0.04 7.32 6.60 1wadA1 ASN 25 H -0.54 0.32 0.14 -0.55 8.53 7.91 1wadA1 ASN 25 HA -0.08 -0.00 0.94 -0.75 4.76 4.87 1wadA1 ASN 25 HB2 -0.15 0.09 0.14 -0.04 2.88 2.91 1wadA1 ASN 25 HB3 -0.08 -0.09 0.08 -0.04 2.79 2.66 1wadA1 ASN 25 HD21 -0.02 0.08 -0.06 -0.04 7.03 6.98 1wadA1 ASN 25 HD22 -0.06 0.05 0.00 -0.04 7.74 7.68 1wadA1 HIS 26 H 0.15 0.25 0.08 -0.55 8.41 8.35 1wadA1 HIS 26 HA 0.01 0.18 0.56 -0.75 4.63 4.63 1wadA1 HIS 26 HB2 0.08 0.10 0.02 -0.04 3.26 3.42 1wadA1 HIS 26 HB3 0.11 0.03 -0.08 -0.04 3.20 3.21 1wadA1 HIS 26 HD2 0.25 0.00 -0.09 -0.04 6.97 7.08 1wadA1 HIS 26 HE1 0.46 0.03 -0.02 -0.04 7.75 8.18 1wadA1 SER 27 H 0.05 0.03 -0.08 -0.55 8.46 7.91 1wadA1 SER 27 HA 0.05 0.14 0.37 -0.75 4.49 4.30 1wadA1 SER 27 HB2 0.01 0.06 0.05 -0.04 3.95 4.02 1wadA1 SER 27 HB3 0.02 -0.01 0.10 -0.04 3.93 4.01 1wadA1 THR 28 H -0.07 0.09 -0.39 -0.55 8.28 7.36 1wadA1 THR 28 HA -0.11 0.14 0.60 -0.75 4.39 4.27 1wadA1 THR 28 HB -0.26 0.04 0.12 -0.04 4.32 4.18 1wadA1 THR 28 HG23 -0.09 -0.02 -0.02 -0.04 1.22 1.05 1wadA1 HIS 29 H 0.04 0.42 -0.66 -0.55 8.41 7.67 1wadA1 HIS 29 HA 0.00 0.18 0.88 -0.75 4.63 4.94 1wadA1 HIS 29 HB2 -0.01 0.07 0.09 -0.04 3.26 3.37 1wadA1 HIS 29 HB3 0.09 -0.02 0.16 -0.04 3.20 3.38 1wadA1 HIS 29 HD2 0.11 -0.00 -0.02 -0.04 6.97 7.02 1wadA1 HIS 29 HE1 -0.19 -0.06 -0.00 -0.04 7.75 7.46 1wadA1 LYS 30 H 0.02 0.29 -0.33 -0.55 8.42 7.84 1wadA1 LYS 30 HA 0.11 0.14 0.48 -0.75 4.32 4.29 1wadA1 LYS 30 HB2 0.05 -0.04 0.12 -0.04 1.87 1.96 1wadA1 LYS 30 HB3 0.05 0.04 0.16 -0.04 1.79 1.99 1wadA1 LYS 30 HG2 0.00 0.13 0.07 -0.04 1.46 1.62 1wadA1 LYS 30 HG3 0.01 -0.03 -0.13 -0.04 1.46 1.28 1wadA1 LYS 30 HD2 0.02 -0.03 0.00 -0.04 1.69 1.65 1wadA1 LYS 30 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1wadA1 LYS 30 HE2 0.02 0.02 -0.34 -0.04 2.99 2.66 1wadA1 LYS 30 HE3 0.03 -0.00 -0.07 -0.04 2.99 2.90 1wadA1 ASP 31 H 0.03 0.09 -0.43 -0.55 8.40 7.54 1wadA1 ASP 31 HA 0.04 0.16 0.62 -0.75 4.63 4.69 1wadA1 ASP 31 HB2 0.01 0.01 -0.00 -0.04 2.71 2.69 1wadA1 ASP 31 HB3 0.02 -0.01 0.11 -0.04 2.70 2.78 1wadA1 VAL 32 H 0.10 0.46 -0.52 -0.55 8.24 7.72 1wadA1 VAL 32 HA 0.07 0.07 0.80 -0.75 4.13 4.32 1wadA1 VAL 32 HB 0.17 0.12 0.09 -0.04 2.12 2.46 1wadA1 VAL 32 HG13 0.09 0.03 -0.05 -0.04 0.97 1.00 1wadA1 VAL 32 HG23 0.14 -0.04 -0.08 -0.04 0.95 0.93 1wadA1 LYS 33 H 0.07 0.10 0.10 -0.55 8.42 8.13 1wadA1 LYS 33 HA 0.09 0.12 0.46 -0.75 4.32 4.24 1wadA1 LYS 33 HB2 0.06 0.00 0.08 -0.04 1.87 1.98 1wadA1 LYS 33 HB3 0.07 -0.13 -0.02 -0.04 1.79 1.67 1wadA1 LYS 33 HG2 0.06 0.02 0.04 -0.04 1.46 1.54 1wadA1 LYS 33 HG3 0.05 0.06 0.03 -0.04 1.46 1.57 1wadA1 LYS 33 HD2 0.04 0.01 0.00 -0.04 1.69 1.71 1wadA1 LYS 33 HD3 0.04 0.03 0.01 -0.04 1.68 1.71 1wadA1 LYS 33 HE2 0.06 -0.11 -0.06 -0.04 2.99 2.83 1wadA1 LYS 33 HE3 0.05 0.00 -0.01 -0.04 2.99 2.99 1wadA1 CYS 34 H 0.14 0.17 0.17 -0.55 8.50 8.43 1wadA1 CYS 34 HA 0.27 0.13 0.33 -0.75 4.58 4.55 1wadA1 CYS 34 HB2 0.25 0.01 0.03 -0.04 2.97 3.21 1wadA1 CYS 34 HB3 0.43 0.03 0.06 -0.04 2.97 3.45 1wadA1 ASP 35 H 0.11 0.05 -0.27 -0.55 8.40 7.73 1wadA1 ASP 35 HA 0.06 0.30 0.37 -0.75 4.63 4.61 1wadA1 ASP 35 HB2 0.04 0.07 0.08 -0.04 2.71 2.85 1wadA1 ASP 35 HB3 0.03 0.03 0.00 -0.04 2.70 2.72 1wadA1 ASP 36 H 0.07 0.47 -0.56 -0.55 8.40 7.84 1wadA1 ASP 36 HA 0.04 0.14 0.64 -0.75 4.63 4.69 1wadA1 ASP 36 HB2 0.05 0.10 0.06 -0.04 2.71 2.88 1wadA1 ASP 36 HB3 0.02 0.01 0.09 -0.04 2.70 2.79 1wadA1 CYS 37 H 0.02 0.25 -0.28 -0.55 8.50 7.95 1wadA1 CYS 37 HA -0.03 0.23 0.95 -0.75 4.58 4.97 1wadA1 CYS 37 HB2 -0.29 0.03 0.06 -0.04 2.97 2.73 1wadA1 CYS 37 HB3 -0.28 -0.05 -0.01 -0.04 2.97 2.59 1wadA1 HIS 38 H -0.03 0.67 0.18 -0.55 8.41 8.68 1wadA1 HIS 38 HA -0.15 0.14 0.73 -0.75 4.63 4.60 1wadA1 HIS 38 HB2 -0.27 -0.08 0.07 -0.04 3.26 2.94 1wadA1 HIS 38 HB3 -0.59 0.21 0.06 -0.04 3.20 2.84 1wadA1 HIS 38 HD2 0.25 -0.01 0.08 -0.04 6.97 7.24 1wadA1 HIS 38 HE1 0.14 -0.04 -0.04 -0.04 7.75 7.76 1wadA1 HIS 39 H -0.16 0.42 -0.26 -0.55 8.41 7.86 1wadA1 HIS 39 HA -0.02 0.19 0.44 -0.75 4.63 4.48 1wadA1 HIS 39 HB2 -0.01 -0.06 -0.00 -0.04 3.26 3.16 1wadA1 HIS 39 HB3 -0.02 0.10 -0.26 -0.04 3.20 2.97 1wadA1 HIS 39 HD2 -0.00 0.27 0.06 -0.04 6.97 7.26 1wadA1 HIS 39 HE1 0.05 -0.06 -0.07 -0.04 7.75 7.62 1wadA1 ASP 40 H -0.45 0.15 -0.20 -0.55 8.40 7.35 1wadA1 ASP 40 HA -0.03 0.18 0.75 -0.75 4.63 4.78 1wadA1 PRO 41 HA -0.05 0.07 0.40 -0.51 4.44 4.35 1wadA1 PRO 41 HB2 -0.01 -0.03 -0.01 -0.04 2.28 2.20 1wadA1 PRO 41 HB3 -0.00 0.06 0.09 -0.04 2.02 2.12 1wadA1 PRO 41 HG2 -0.01 -0.04 0.06 -0.04 2.03 2.01 1wadA1 PRO 41 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1wadA1 PRO 41 HD2 0.01 0.01 0.25 -0.04 3.68 3.91 1wadA1 PRO 41 HD3 0.02 0.35 0.27 -0.04 3.65 4.25 1wadA1 GLY 42 H -0.02 0.16 0.17 -0.55 8.43 8.19 1wadA1 GLY 42 HA2 -0.01 0.05 0.29 -0.51 4.01 3.83 1wadA1 GLY 42 HA3 -0.02 0.08 0.67 -0.51 4.01 4.23 1wadA1 ASP 43 H -0.02 0.17 0.16 -0.55 8.40 8.17 1wadA1 ASP 43 HA -0.00 0.09 0.42 -0.75 4.63 4.39 1wadA1 ASP 43 HB2 -0.01 0.00 0.14 -0.04 2.71 2.80 1wadA1 ASP 43 HB3 -0.01 0.04 -0.06 -0.04 2.70 2.62 1wadA1 LYS 44 H -0.04 0.19 -0.22 -0.55 8.42 7.80 1wadA1 LYS 44 HA -0.02 0.20 0.91 -0.75 4.32 4.66 1wadA1 LYS 44 HB2 -0.05 0.01 -0.01 -0.04 1.87 1.77 1wadA1 LYS 44 HB3 -0.06 0.03 0.09 -0.04 1.79 1.81 1wadA1 LYS 44 HG2 -0.04 -0.02 0.00 -0.04 1.46 1.37 1wadA1 LYS 44 HG3 -0.03 -0.04 -0.19 -0.04 1.46 1.16 1wadA1 LYS 44 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.54 1wadA1 LYS 44 HD3 -0.06 0.05 -0.06 -0.04 1.68 1.57 1wadA1 LYS 44 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.85 1wadA1 LYS 44 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1wadA1 GLN 45 H -0.06 0.29 -0.56 -0.55 8.47 7.59 1wadA1 GLN 45 HA -0.19 0.14 0.29 -0.75 4.36 3.85 1wadA1 GLN 45 HB2 -0.15 0.09 0.07 -0.04 2.15 2.12 1wadA1 GLN 45 HB3 -0.14 -0.03 0.06 -0.04 2.02 1.87 1wadA1 GLN 45 HG2 -1.32 -0.08 -0.27 -0.04 2.40 0.69 1wadA1 GLN 45 HG3 -0.48 -0.01 -0.18 -0.04 2.39 1.69 1wadA1 GLN 45 HE21 -0.07 -0.15 -0.07 -0.04 6.97 6.63 1wadA1 GLN 45 HE22 -0.20 0.74 0.04 -0.04 7.69 8.23 1wadA1 TYR 46 H 0.04 0.08 -0.27 -0.55 8.29 7.59 1wadA1 TYR 46 HA -0.06 0.25 0.88 -0.75 4.56 4.87 1wadA1 TYR 46 HB2 -0.10 -0.04 0.02 -0.04 3.06 2.90 1wadA1 TYR 46 HB3 -0.20 -0.01 0.13 -0.04 2.98 2.86 1wadA1 TYR 46 HD2 -0.57 -0.01 -0.03 -0.04 7.15 6.50 1wadA1 TYR 46 HE2 -0.11 -0.03 -0.05 -0.04 6.85 6.63 1wadA1 ALA 47 H -0.01 0.44 -0.52 -0.55 8.40 7.76 1wadA1 ALA 47 HA 0.01 -0.01 0.38 -0.75 4.34 3.96 1wadA1 ALA 47 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.40 1wadA1 GLY 48 H -0.03 0.03 0.14 -0.55 8.43 8.01 1wadA1 GLY 48 HA2 -0.02 0.12 0.44 -0.51 4.01 4.04 1wadA1 GLY 48 HA3 -0.11 -0.04 0.32 -0.51 4.01 3.67 1wadA1 CYS 49 H -0.21 0.15 0.15 -0.55 8.50 8.04 1wadA1 CYS 49 HA -0.03 0.19 0.29 -0.75 4.58 4.28 1wadA1 CYS 49 HB2 -0.60 -0.05 -0.01 -0.04 2.97 2.28 1wadA1 CYS 49 HB3 0.15 0.04 0.08 -0.04 2.97 3.19 1wadA1 THR 50 H -0.71 0.02 -0.33 -0.55 8.28 6.70 1wadA1 THR 50 HA -0.32 0.27 0.50 -0.75 4.39 4.08 1wadA1 THR 50 HB -0.53 0.03 0.07 -0.04 4.32 3.85 1wadA1 THR 50 HG23 -1.56 0.01 -0.06 -0.04 1.22 -0.43 1wadA1 THR 51 H -0.23 0.40 -0.65 -0.55 8.28 7.26 1wadA1 THR 51 HA -0.14 -0.04 0.28 -0.75 4.39 3.74 1wadA1 THR 51 HB -0.12 0.10 -0.06 -0.04 4.32 4.21 1wadA1 THR 51 HG23 -0.07 0.06 -0.10 -0.04 1.22 1.06 1wadA1 ASP 52 H -0.08 0.08 0.13 -0.55 8.40 7.98 1wadA1 ASP 52 HA -0.06 0.00 0.43 -0.75 4.63 4.25 1wadA1 ASP 52 HB2 -0.05 0.01 0.16 -0.04 2.71 2.80 1wadA1 ASP 52 HB3 -0.05 0.01 0.10 -0.04 2.70 2.72 1wadA1 GLY 53 H -0.05 0.09 0.14 -0.55 8.43 8.05 1wadA1 GLY 53 HA2 -0.05 -0.05 0.34 -0.51 4.01 3.75 1wadA1 GLY 53 HA3 -0.06 0.14 0.59 -0.51 4.01 4.17 1wadA1 CYS 54 H -0.12 0.46 -0.41 -0.55 8.50 7.88 1wadA1 CYS 54 HA -0.27 0.16 0.81 -0.75 4.58 4.52 1wadA1 CYS 54 HB2 -0.17 0.10 -0.03 -0.04 2.97 2.83 1wadA1 CYS 54 HB3 -0.25 0.02 0.11 -0.04 2.97 2.81 1wadA1 HIS 55 H -0.16 0.65 0.16 -0.55 8.41 8.51 1wadA1 HIS 55 HA 0.07 0.13 0.80 -0.75 4.63 4.87 1wadA1 HIS 55 HB2 0.14 0.02 0.08 -0.04 3.26 3.46 1wadA1 HIS 55 HB3 0.29 -0.09 -0.19 -0.04 3.20 3.16 1wadA1 HIS 55 HD2 0.10 0.04 0.09 -0.04 6.97 7.16 1wadA1 HIS 55 HE1 0.07 -0.05 -0.01 -0.04 7.75 7.70 1wadA1 ASN 56 H -0.02 0.22 -0.33 -0.55 8.53 7.85 1wadA1 ASN 56 HA -0.09 0.20 0.47 -0.75 4.76 4.59 1wadA1 ASN 56 HB2 -0.05 -0.04 0.06 -0.04 2.88 2.81 1wadA1 ASN 56 HB3 -0.08 0.14 -0.30 -0.04 2.79 2.51 1wadA1 ASN 56 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 1wadA1 ASN 56 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.68 1wadA1 ILE 57 H 0.09 0.56 -0.12 -0.55 8.25 8.24 1wadA1 ILE 57 HA 0.06 0.06 0.74 -0.75 4.18 4.28 1wadA1 ILE 57 HB 0.10 0.09 -0.15 -0.04 1.89 1.89 1wadA1 ILE 57 HG12 0.04 0.04 -0.04 -0.04 1.49 1.48 1wadA1 ILE 57 HG13 0.04 0.02 -0.07 -0.04 1.21 1.16 1wadA1 ILE 57 HG23 0.07 -0.03 -0.05 -0.04 0.93 0.87 1wadA1 ILE 57 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.79 1wadA1 LEU 58 H 0.08 0.20 0.21 -0.55 8.37 8.31 1wadA1 LEU 58 HA 0.24 0.13 0.68 -0.75 4.35 4.64 1wadA1 LEU 58 HB2 0.09 -0.01 0.10 -0.04 1.64 1.79 1wadA1 LEU 58 HB3 0.16 -0.04 0.16 -0.04 1.64 1.88 1wadA1 LEU 58 HG 0.07 0.15 0.02 -0.04 1.64 1.84 1wadA1 LEU 58 HD13 0.08 0.05 0.09 -0.04 0.93 1.10 1wadA1 LEU 58 HD23 0.13 -0.01 -0.25 -0.04 0.89 0.71 1wadA1 ASP 59 H 0.08 0.05 -0.21 -0.55 8.40 7.78 1wadA1 ASP 59 HA 0.02 0.16 0.67 -0.75 4.63 4.74 1wadA1 ASP 59 HB2 0.02 0.07 0.08 -0.04 2.71 2.85 1wadA1 ASP 59 HB3 0.03 -0.04 0.15 -0.04 2.70 2.80 1wadA1 LYS 60 H -0.08 0.23 0.18 -0.55 8.42 8.20 1wadA1 LYS 60 HA -0.19 0.04 0.31 -0.75 4.32 3.73 1wadA1 LYS 60 HB2 -1.28 0.04 0.08 -0.04 1.87 0.67 1wadA1 LYS 60 HB3 -0.30 0.01 0.15 -0.04 1.79 1.62 1wadA1 LYS 60 HG2 -0.31 0.04 -0.48 -0.04 1.46 0.67 1wadA1 LYS 60 HG3 -0.68 0.04 -0.13 -0.04 1.46 0.65 1wadA1 LYS 60 HD2 -0.17 -0.05 -0.01 -0.04 1.69 1.42 1wadA1 LYS 60 HD3 -0.23 0.03 -0.04 -0.04 1.68 1.41 1wadA1 LYS 60 HE2 -0.27 0.04 0.02 -0.04 2.99 2.73 1wadA1 LYS 60 HE3 -0.19 -0.04 0.06 -0.04 2.99 2.78 1wadA1 ALA 61 H -0.09 -0.03 -0.30 -0.55 8.40 7.43 1wadA1 ALA 61 HA -0.09 0.12 0.38 -0.75 4.34 3.99 1wadA1 ALA 61 HB3 -0.05 -0.01 -0.00 -0.04 1.41 1.31 1wadA1 ASP 62 H -0.00 0.09 -0.31 -0.55 8.40 7.62 1wadA1 ASP 62 HA 0.01 -0.03 0.41 -0.75 4.63 4.27 1wadA1 ASP 62 HB2 0.03 -0.07 0.10 -0.04 2.71 2.74 1wadA1 ASP 62 HB3 0.06 0.09 0.07 -0.04 2.70 2.88 1wadA1 LYS 63 H 0.02 0.08 0.19 -0.55 8.42 8.15 1wadA1 LYS 63 HA 0.05 0.24 0.89 -0.75 4.32 4.75 1wadA1 LYS 63 HB2 0.02 -0.05 0.12 -0.04 1.87 1.92 1wadA1 LYS 63 HB3 0.02 -0.02 0.19 -0.04 1.79 1.95 1wadA1 LYS 63 HG2 0.01 0.30 -0.32 -0.04 1.46 1.40 1wadA1 LYS 63 HG3 0.01 -0.05 0.02 -0.04 1.46 1.39 1wadA1 LYS 63 HD2 0.03 -0.07 0.02 -0.04 1.69 1.63 1wadA1 LYS 63 HD3 0.05 0.07 -0.06 -0.04 1.68 1.70 1wadA1 LYS 63 HE2 0.02 0.03 -0.03 -0.04 2.99 2.96 1wadA1 LYS 63 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1wadA1 SER 64 H 0.05 -0.02 -0.11 -0.55 8.46 7.83 1wadA1 SER 64 HA 0.03 0.22 0.66 -0.75 4.49 4.65 1wadA1 SER 64 HB2 0.03 0.03 0.15 -0.04 3.95 4.12 1wadA1 SER 64 HB3 0.03 0.04 0.08 -0.04 3.93 4.04 1wadA1 VAL 65 H 0.04 0.17 0.15 -0.55 8.24 8.05 1wadA1 VAL 65 HA 0.09 0.13 0.36 -0.75 4.13 3.96 1wadA1 VAL 65 HB 0.04 -0.01 0.15 -0.04 2.12 2.26 1wadA1 VAL 65 HG13 0.04 0.00 -0.10 -0.04 0.97 0.87 1wadA1 VAL 65 HG23 0.10 0.02 0.05 -0.04 0.95 1.08 1wadA1 ASN 66 H 0.08 -0.06 -0.45 -0.55 8.53 7.55 1wadA1 ASN 66 HA 0.13 0.36 0.53 -0.75 4.76 5.02 1wadA1 ASN 66 HB2 0.05 -0.09 -0.03 -0.04 2.88 2.77 1wadA1 ASN 66 HB3 0.03 -0.09 0.16 -0.04 2.79 2.85 1wadA1 ASN 66 HD21 -0.03 -0.01 -0.08 -0.04 7.03 6.86 1wadA1 ASN 66 HD22 -0.07 0.67 0.02 -0.04 7.74 8.32 1wadA1 SER 67 H 0.14 0.48 -0.51 -0.55 8.46 8.02 1wadA1 SER 67 HA 0.17 0.08 0.51 -0.75 4.49 4.50 1wadA1 SER 67 HB2 0.10 -0.16 -0.15 -0.04 3.95 3.70 1wadA1 SER 67 HB3 0.11 0.05 0.06 -0.04 3.93 4.10 1wadA1 TRP 68 H 0.36 0.68 0.23 -0.55 7.97 8.69 1wadA1 TRP 68 HA 0.01 0.08 0.38 -0.75 4.62 4.34 1wadA1 TRP 68 HB2 0.05 0.37 0.09 -0.04 3.23 3.70 1wadA1 TRP 68 HB3 0.10 -0.04 0.09 -0.04 3.23 3.34 1wadA1 TRP 68 HD1 0.17 -0.03 -0.11 -0.04 7.22 7.22 1wadA1 TRP 68 HE1 0.26 -0.08 -0.06 -0.04 10.20 10.27 1wadA1 TRP 68 HE3 -0.07 0.07 -0.01 -0.04 7.59 7.54 1wadA1 TRP 68 HZ2 0.13 -0.01 -0.05 -0.04 7.44 7.48 1wadA1 TRP 68 HZ3 -0.13 0.07 -0.05 -0.04 7.13 6.98 1wadA1 TRP 68 HH2 -0.08 0.04 -0.04 -0.04 7.19 7.07 1wadA1 TYR 69 H 0.28 0.17 -0.16 -0.55 8.29 8.04 1wadA1 TYR 69 HA -0.14 0.06 0.28 -0.75 4.56 4.01 1wadA1 TYR 69 HB2 0.03 -0.03 -0.04 -0.04 3.06 2.98 1wadA1 TYR 69 HB3 0.01 0.13 -0.00 -0.04 2.98 3.08 1wadA1 TYR 69 HD2 -0.05 0.03 -0.16 -0.04 7.15 6.92 1wadA1 TYR 69 HE2 -0.28 0.02 -0.04 -0.04 6.85 6.51 1wadA1 LYS 70 H 0.12 0.15 -0.47 -0.55 8.42 7.67 1wadA1 LYS 70 HA 0.06 0.01 0.44 -0.75 4.32 4.07 1wadA1 LYS 70 HB2 0.10 0.10 0.07 -0.04 1.87 2.10 1wadA1 LYS 70 HB3 0.06 0.14 0.05 -0.04 1.79 2.00 1wadA1 LYS 70 HG2 -0.01 0.01 -0.33 -0.04 1.46 1.08 1wadA1 LYS 70 HG3 0.02 -0.11 0.02 -0.04 1.46 1.34 1wadA1 LYS 70 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.63 1wadA1 LYS 70 HD3 0.04 0.13 -0.30 -0.04 1.68 1.51 1wadA1 LYS 70 HE2 0.00 -0.10 -0.05 -0.04 2.99 2.81 1wadA1 LYS 70 HE3 0.02 0.06 -0.02 -0.04 2.99 3.01 1wadA1 VAL 71 H -0.11 0.50 -0.12 -0.55 8.24 7.97 1wadA1 VAL 71 HA -0.18 0.02 0.45 -0.75 4.13 3.67 1wadA1 VAL 71 HB -0.30 -0.00 0.14 -0.04 2.12 1.92 1wadA1 VAL 71 HG13 -0.22 0.02 0.01 -0.04 0.97 0.74 1wadA1 VAL 71 HG23 -0.36 0.02 -0.01 -0.04 0.95 0.56 1wadA1 VAL 72 H -0.47 0.28 -0.62 -0.55 8.24 6.88 1wadA1 VAL 72 HA -0.54 0.02 0.98 -0.75 4.13 3.84 1wadA1 VAL 72 HB -0.86 0.11 0.10 -0.04 2.12 1.43 1wadA1 VAL 72 HG13 -1.05 -0.01 -0.18 -0.04 0.97 -0.32 1wadA1 VAL 72 HG23 -1.43 0.01 -0.05 -0.04 0.95 -0.56 1wadA1 HIS 73 H -0.32 0.48 0.14 -0.55 8.41 8.16 1wadA1 HIS 73 HA -0.25 0.15 0.80 -0.75 4.63 4.57 1wadA1 HIS 73 HB2 -0.47 0.06 0.05 -0.04 3.26 2.87 1wadA1 HIS 73 HB3 -0.19 -0.04 0.04 -0.04 3.20 2.97 1wadA1 HIS 73 HD2 -0.14 0.04 -0.04 -0.04 6.97 6.79 1wadA1 HIS 73 HE1 -0.49 -0.05 -0.03 -0.04 7.75 7.14 1wadA1 ASP 74 H -0.10 0.61 0.13 -0.55 8.40 8.49 1wadA1 ASP 74 HA 0.00 -0.02 0.44 -0.75 4.63 4.30 1wadA1 ASP 74 HB2 -0.03 0.15 0.17 -0.04 2.71 2.96 1wadA1 ASP 74 HB3 -0.06 -0.06 0.10 -0.04 2.70 2.64 1wadA1 ALA 75 H -0.00 0.10 0.23 -0.55 8.40 8.19 1wadA1 ALA 75 HA -0.03 0.10 0.32 -0.75 4.34 3.98 1wadA1 ALA 75 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1wadA1 LYS 76 H -0.02 -0.04 -0.23 -0.55 8.42 7.58 1wadA1 LYS 76 HA -0.01 0.21 0.74 -0.75 4.32 4.50 1wadA1 LYS 76 HB2 -0.01 -0.04 0.02 -0.04 1.87 1.80 1wadA1 LYS 76 HB3 -0.01 -0.09 0.10 -0.04 1.79 1.75 1wadA1 LYS 76 HG2 -0.02 0.38 -0.17 -0.04 1.46 1.61 1wadA1 LYS 76 HG3 -0.01 -0.02 -0.00 -0.04 1.46 1.38 1wadA1 LYS 76 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.59 1wadA1 LYS 76 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.59 1wadA1 LYS 76 HE2 -0.01 0.08 -0.04 -0.04 2.99 2.97 1wadA1 LYS 76 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.90 1wadA1 GLY 77 H -0.04 -0.08 -0.12 -0.55 8.43 7.65 1wadA1 GLY 77 HA2 -0.06 -0.05 0.36 -0.51 4.01 3.75 1wadA1 GLY 77 HA3 -0.04 0.20 0.73 -0.51 4.01 4.39 1wadA1 GLY 78 H -0.06 0.54 0.05 -0.55 8.43 8.42 1wadA1 GLY 78 HA2 -0.03 0.17 0.65 -0.51 4.01 4.29 1wadA1 GLY 78 HA3 -0.04 -0.10 0.34 -0.51 4.01 3.71 1wadA1 ALA 79 H -0.05 0.09 0.14 -0.55 8.40 8.03 1wadA1 ALA 79 HA -0.04 0.06 0.45 -0.75 4.34 4.06 1wadA1 ALA 79 HB3 -0.07 -0.01 0.11 -0.04 1.41 1.41 1wadA1 LYS 80 H -0.11 0.01 -0.08 -0.55 8.42 7.69 1wadA1 LYS 80 HA -0.06 0.21 0.77 -0.75 4.32 4.49 1wadA1 LYS 80 HB2 -0.22 -0.15 0.02 -0.04 1.87 1.47 1wadA1 LYS 80 HB3 -0.10 0.28 0.12 -0.04 1.79 2.05 1wadA1 LYS 80 HG2 -0.21 -0.15 -0.31 -0.04 1.46 0.75 1wadA1 LYS 80 HG3 -0.21 0.01 -0.07 -0.04 1.46 1.15 1wadA1 LYS 80 HD2 -0.03 0.08 0.18 -0.04 1.69 1.89 1wadA1 LYS 80 HD3 -0.04 0.11 0.15 -0.04 1.68 1.86 1wadA1 LYS 80 HE2 0.06 -0.07 -0.00 -0.04 2.99 2.93 1wadA1 LYS 80 HE3 0.06 0.17 0.13 -0.04 2.99 3.31 1wadA1 PRO 81 HA -0.06 -0.02 0.56 -0.51 4.44 4.42 1wadA1 PRO 81 HB2 -0.04 0.08 -0.05 -0.04 2.28 2.23 1wadA1 PRO 81 HB3 -0.02 0.03 0.05 -0.04 2.02 2.03 1wadA1 PRO 81 HG2 -0.02 0.06 0.04 -0.04 2.03 2.07 1wadA1 PRO 81 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 1wadA1 PRO 81 HD2 -0.04 0.29 0.27 -0.04 3.68 4.16 1wadA1 PRO 81 HD3 -0.03 0.13 0.20 -0.04 3.65 3.91 1wadA1 THR 82 H -0.09 0.00 0.13 -0.55 8.28 7.77 1wadA1 THR 82 HA -0.17 0.34 0.70 -0.75 4.39 4.50 1wadA1 THR 82 HB -0.23 0.06 -0.21 -0.04 4.32 3.90 1wadA1 THR 82 HG23 -0.12 -0.03 0.02 -0.04 1.22 1.05 1wadA1 CYS 83 H -0.31 0.30 0.29 -0.55 8.50 8.24 1wadA1 CYS 83 HA -0.28 0.05 0.42 -0.75 4.58 4.02 1wadA1 CYS 83 HB2 -0.43 0.14 0.12 -0.04 2.97 2.76 1wadA1 CYS 83 HB3 -0.42 -0.03 0.09 -0.04 2.97 2.58 1wadA1 ILE 84 H -0.27 0.39 -0.09 -0.55 8.25 7.73 1wadA1 ILE 84 HA -0.17 0.14 0.59 -0.75 4.18 3.99 1wadA1 ILE 84 HB -0.15 0.03 -0.01 -0.04 1.89 1.72 1wadA1 ILE 84 HG12 -0.11 0.05 0.04 -0.04 1.49 1.44 1wadA1 ILE 84 HG13 -0.28 0.01 0.02 -0.04 1.21 0.92 1wadA1 ILE 84 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.71 1wadA1 ILE 84 HD13 0.02 -0.00 0.04 -0.04 0.88 0.89 1wadA1 SER 85 H -0.11 0.08 -0.25 -0.55 8.46 7.64 1wadA1 SER 85 HA -0.03 0.14 0.31 -0.75 4.49 4.17 1wadA1 SER 85 HB2 -0.03 0.21 -0.24 -0.04 3.95 3.85 1wadA1 SER 85 HB3 -0.05 0.04 -0.28 -0.04 3.93 3.60 1wadA1 CYS 86 H -0.05 0.46 -0.30 -0.55 8.50 8.05 1wadA1 CYS 86 HA 0.02 0.06 0.54 -0.75 4.58 4.45 1wadA1 CYS 86 HB2 0.02 -0.01 0.03 -0.04 2.97 2.97 1wadA1 CYS 86 HB3 0.04 0.13 0.05 -0.04 2.97 3.15 1wadA1 HIS 87 H 0.09 0.45 -0.17 -0.55 8.41 8.22 1wadA1 HIS 87 HA -0.01 -0.03 0.37 -0.75 4.63 4.21 1wadA1 HIS 87 HB2 -0.03 0.11 0.17 -0.04 3.26 3.48 1wadA1 HIS 87 HB3 -0.02 -0.08 -0.14 -0.04 3.20 2.91 1wadA1 HIS 87 HD2 0.03 -0.13 -0.03 -0.04 6.97 6.80 1wadA1 HIS 87 HE1 0.03 -0.08 0.02 -0.04 7.75 7.67 1wadA1 LYS 88 H 0.06 0.63 -0.25 -0.55 8.42 8.30 1wadA1 LYS 88 HA 0.03 0.00 0.43 -0.75 4.32 4.02 1wadA1 LYS 88 HB2 0.02 0.03 0.08 -0.04 1.87 1.96 1wadA1 LYS 88 HB3 0.01 0.12 0.12 -0.04 1.79 2.01 1wadA1 LYS 88 HG2 0.01 -0.01 -0.17 -0.04 1.46 1.25 1wadA1 LYS 88 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 1wadA1 LYS 88 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1wadA1 LYS 88 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.57 1wadA1 LYS 88 HE2 0.00 0.12 0.01 -0.04 2.99 3.08 1wadA1 LYS 88 HE3 -0.00 0.08 0.04 -0.04 2.99 3.07 1wadA1 ASP 89 H 0.02 0.44 -0.20 -0.55 8.40 8.11 1wadA1 ASP 89 HA 0.01 0.00 0.46 -0.75 4.63 4.34 1wadA1 ASP 89 HB2 0.02 0.15 0.20 -0.04 2.71 3.04 1wadA1 ASP 89 HB3 0.01 -0.08 0.04 -0.04 2.70 2.62 1wadA1 LYS 90 H 0.02 0.51 -0.20 -0.55 8.42 8.20 1wadA1 LYS 90 HA -0.01 0.01 0.42 -0.75 4.32 3.99 1wadA1 ALA 91 H -0.00 0.45 -0.35 -0.55 8.40 7.95 1wadA1 ALA 91 HA -0.03 -0.07 0.38 -0.75 4.34 3.87 1wadA1 ALA 91 HB3 -0.01 0.02 -0.08 -0.04 1.41 1.30 1wadA1 GLY 92 H -0.00 0.38 -0.37 -0.55 8.43 7.89 1wadA1 GLY 92 HA2 -0.00 0.06 0.31 -0.51 4.01 3.87 1wadA1 GLY 92 HA3 -0.01 -0.06 0.32 -0.51 4.01 3.75 1wadA1 ASP 93 H -0.01 0.09 0.20 -0.55 8.40 8.14 1wadA1 ASP 93 HA -0.00 0.22 0.71 -0.75 4.63 4.81 1wadA1 ASP 93 HB2 -0.00 -0.01 0.12 -0.04 2.71 2.77 1wadA1 ASP 93 HB3 -0.00 -0.05 0.14 -0.04 2.70 2.75 1wadA1 ASP 94 H -0.01 0.70 -0.04 -0.55 8.40 8.50 1wadA1 ASP 94 HA -0.01 0.03 0.63 -0.75 4.63 4.53 1wadA1 ASP 94 HB2 -0.01 0.06 0.16 -0.04 2.71 2.88 1wadA1 ASP 94 HB3 -0.02 0.20 0.29 -0.04 2.70 3.13 1wadA1 LYS 95 H -0.01 0.26 0.26 -0.55 8.42 8.39 1wadA1 LYS 95 HA -0.00 0.12 0.39 -0.75 4.32 4.08 1wadA1 GLU 96 H -0.01 0.06 -0.22 -0.55 8.60 7.89 1wadA1 GLU 96 HA -0.01 0.14 0.50 -0.75 4.29 4.17 1wadA1 LEU 97 H -0.02 0.08 -0.15 -0.55 8.37 7.73 1wadA1 LEU 97 HA -0.04 0.04 0.39 -0.75 4.35 3.99 1wadA1 LEU 97 HB2 -0.03 -0.10 0.17 -0.04 1.64 1.65 1wadA1 LEU 97 HB3 -0.03 0.15 0.07 -0.04 1.64 1.79 1wadA1 LEU 97 HG -0.07 0.02 -0.02 -0.04 1.64 1.54 1wadA1 LEU 97 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.83 1wadA1 LEU 97 HD23 -0.04 0.04 0.03 -0.04 0.89 0.88 1wadA1 LYS 98 H -0.01 0.53 -0.24 -0.55 8.42 8.15 1wadA1 LYS 98 HA 0.00 0.07 0.31 -0.75 4.32 3.94 1wadA1 LYS 98 HB2 -0.00 0.19 -0.01 -0.04 1.87 2.01 1wadA1 LYS 98 HB3 0.00 0.02 -0.00 -0.04 1.79 1.77 1wadA1 LYS 98 HG2 0.01 -0.06 -0.07 -0.04 1.46 1.30 1wadA1 LYS 98 HG3 0.01 0.06 -0.03 -0.04 1.46 1.45 1wadA1 LYS 98 HD2 0.01 -0.07 -0.07 -0.04 1.69 1.52 1wadA1 LYS 98 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.59 1wadA1 LYS 98 HE2 -0.00 0.09 -0.29 -0.04 2.99 2.75 1wadA1 LYS 98 HE3 0.00 -0.12 -0.22 -0.04 2.99 2.60 1wadA1 LYS 99 H -0.00 0.42 -0.25 -0.55 8.42 8.04 1wadA1 LYS 99 HA 0.01 -0.01 0.42 -0.75 4.32 3.99 1wadA1 LYS 99 HB2 0.00 0.11 0.24 -0.04 1.87 2.18 1wadA1 LYS 99 HB3 0.01 0.04 0.03 -0.04 1.79 1.82 1wadA1 LYS 99 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 1wadA1 LYS 99 HG3 0.01 -0.00 0.06 -0.04 1.46 1.48 1wadA1 LYS 99 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 1wadA1 LYS 99 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1wadA1 LYS 99 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1wadA1 LYS 99 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1wadA1 LYS 100 H -0.01 0.54 -0.10 -0.55 8.42 8.29 1wadA1 LYS 100 HA -0.00 0.03 0.39 -0.75 4.32 3.98 1wadA1 LYS 100 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.91 1wadA1 LYS 100 HB3 -0.03 0.07 0.18 -0.04 1.79 1.96 1wadA1 LYS 100 HG2 -0.05 -0.02 -0.24 -0.04 1.46 1.11 1wadA1 LYS 100 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 1wadA1 LYS 100 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 1wadA1 LYS 100 HD3 -0.08 0.01 -0.05 -0.04 1.68 1.52 1wadA1 LYS 100 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.87 1wadA1 LYS 100 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.89 1wadA1 LEU 101 H -0.02 0.62 -0.15 -0.55 8.37 8.27 1wadA1 LEU 101 HA -0.01 0.06 0.78 -0.75 4.35 4.44 1wadA1 LEU 101 HB2 -0.05 0.12 0.01 -0.04 1.64 1.68 1wadA1 LEU 101 HB3 -0.19 -0.06 0.03 -0.04 1.64 1.38 1wadA1 LEU 101 HG -0.12 -0.01 0.00 -0.04 1.64 1.47 1wadA1 LEU 101 HD13 -0.24 -0.01 -0.05 -0.04 0.93 0.58 1wadA1 LEU 101 HD23 -0.38 -0.01 -0.06 -0.04 0.89 0.41 1wadA1 THR 102 H 0.03 0.52 -0.04 -0.55 8.28 8.25 1wadA1 THR 102 HA 0.06 0.21 0.99 -0.75 4.39 4.89 1wadA1 THR 102 HB 0.03 -0.07 0.11 -0.04 4.32 4.34 1wadA1 THR 102 HG23 0.06 -0.01 -0.25 -0.04 1.22 0.98 1wadA1 GLY 103 H 0.03 0.33 0.03 -0.55 8.43 8.28 1wadA1 GLY 103 HA2 0.04 -0.05 0.36 -0.51 4.01 3.85 1wadA1 GLY 103 HA3 0.04 0.14 0.31 -0.51 4.01 3.99 1wadA1 CYS 104 H 0.06 0.07 0.19 -0.55 8.50 8.27 1wadA1 CYS 104 HA 0.18 0.18 0.57 -0.75 4.58 4.76 1wadA1 CYS 104 HB2 0.05 -0.03 0.06 -0.04 2.97 3.00 1wadA1 CYS 104 HB3 0.07 -0.02 0.09 -0.04 2.97 3.07 1wadA1 LYS 105 H 0.06 0.13 -0.01 -0.55 8.42 8.05 1wadA1 LYS 105 HA 0.09 0.24 0.78 -0.75 4.32 4.66 1wadA1 LYS 105 HB2 0.03 0.04 -0.04 -0.04 1.87 1.86 1wadA1 LYS 105 HB3 0.03 -0.07 0.04 -0.04 1.79 1.74 1wadA1 LYS 105 HG2 0.03 -0.01 -0.16 -0.04 1.46 1.27 1wadA1 LYS 105 HG3 0.03 0.02 0.06 -0.04 1.46 1.53 1wadA1 LYS 105 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1wadA1 LYS 105 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.61 1wadA1 LYS 105 HE2 0.02 0.02 0.01 -0.04 2.99 3.01 1wadA1 LYS 105 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1wadA1 GLY 106 H 0.06 0.35 0.28 -0.55 8.43 8.58 1wadA1 GLY 106 HA2 0.03 0.19 0.37 -0.51 4.01 4.10 1wadA1 GLY 106 HA3 0.03 -0.01 0.44 -0.51 4.01 3.96 1wadA1 SER 107 H 0.07 0.20 -0.44 -0.55 8.46 7.74 1wadA1 SER 107 HA 0.02 0.20 0.73 -0.75 4.49 4.68 1wadA1 SER 107 HB2 0.02 0.09 0.01 -0.04 3.95 4.03 1wadA1 SER 107 HB3 0.04 0.01 -0.12 -0.04 3.93 3.82 1wadA1 ALA 108 H 0.00 0.74 0.27 -0.55 8.40 8.87 1wadA1 ALA 108 HA 0.00 0.04 0.36 -0.75 4.34 3.99 1wadA1 ALA 108 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 1wadA1 CYS 109 H -0.03 0.11 -0.26 -0.55 8.50 7.78 1wadA1 CYS 109 HA -0.06 0.10 0.61 -0.75 4.58 4.48 1wadA1 CYS 109 HB2 -0.32 0.05 -0.05 -0.04 2.97 2.60 1wadA1 CYS 109 HB3 -0.41 -0.04 -0.06 -0.04 2.97 2.42 1wadA1 HIS 110 H -0.01 0.05 -0.39 -0.55 8.41 7.51 1wadA1 HIS 110 HA 0.04 0.22 0.80 -0.75 4.63 4.93 1wadA1 HIS 110 HB2 0.04 0.06 0.01 -0.04 3.26 3.33 1wadA1 HIS 110 HB3 0.04 -0.05 0.13 -0.04 3.20 3.28 1wadA1 HIS 110 HD2 0.07 0.09 0.02 -0.04 6.97 7.10 1wadA1 HIS 110 HE1 0.09 -0.05 -0.14 -0.04 7.75 7.61 1wadA1 PRO 111 HA 0.05 0.13 0.23 -0.51 4.44 4.34 1wadA1 PRO 111 HB2 0.03 -0.04 0.03 -0.04 2.28 2.26 1wadA1 PRO 111 HB3 0.03 0.09 -0.03 -0.04 2.02 2.08 1wadA1 PRO 111 HG2 0.05 -0.03 0.03 -0.04 2.03 2.04 1wadA1 PRO 111 HG3 0.04 0.05 -0.00 -0.04 2.03 2.07 1wadA1 PRO 111 HD2 0.10 0.14 0.07 -0.04 3.68 3.95 1wadA1 PRO 111 HD3 0.05 0.26 -0.58 -0.04 3.65 3.34