============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 10 0.900 -23.311 7.741 -73.769 -99.200 -91.000 TRP 14 1.040 -21.348 7.526 -62.053 -99.200 -91.000 TRP6 14 1.020 -23.127 6.029 -62.094 -99.200 -91.000 PHE 25 1.000 -7.061 18.323 -65.237 -99.200 -91.000 HIS 32 0.900 -26.684 19.840 -56.639 -99.200 -91.000 TRP 35 1.040 -22.635 21.919 -55.726 -99.200 -91.000 TRP6 35 1.020 -20.784 23.186 -54.976 -99.200 -91.000 HIS 41 0.900 -4.646 13.725 -56.964 -99.200 -91.000 PHE 43 1.000 -7.452 24.871 -56.898 -99.200 -91.000 TYR 47 0.840 -11.517 22.783 -61.501 -99.200 -91.000 HIS 54 0.900 -17.946 4.862 -74.311 -99.200 -91.000 HIS 75 0.900 -11.596 18.092 -45.581 -99.200 -91.000 TYR 78 0.840 -4.853 17.918 -51.066 -99.200 -91.000 TRP 123 1.040 -12.252 8.788 -70.976 -99.200 -91.000 TRP6 123 1.020 -13.810 9.866 -69.588 -99.200 -91.000 TYR 152 0.840 -0.688 1.955 -50.112 -99.200 -91.000 TYR 156 0.840 -5.250 3.518 -43.425 -99.200 -91.000 HIS 157 0.900 -6.316 10.694 -42.276 -99.200 -91.000 PHE 161 1.000 -12.271 2.949 -50.290 -99.200 -91.000 TYR 186 0.840 -26.014 3.652 -52.102 -99.200 -91.000 PHE 193 1.000 -2.065 7.353 -51.722 -99.200 -91.000 TYR 207 0.840 -9.711 3.199 -55.515 -99.200 -91.000 PHE 213 1.000 -13.207 13.025 -46.126 -99.200 -91.000 TRP 216 1.040 -15.903 19.748 -46.409 -99.200 -91.000 TRP6 216 1.020 -15.400 19.404 -48.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdiA1 ILE 16 HA 0.02 -0.10 0.13 -0.75 4.18 3.48 2bdiA1 ILE 16 HB -0.02 -0.05 -0.14 -0.04 1.89 1.64 2bdiA1 ILE 16 HG12 -0.04 0.08 -0.14 -0.04 1.49 1.34 2bdiA1 ILE 16 HG13 -0.07 -0.04 -0.22 -0.04 1.21 0.84 2bdiA1 ILE 16 HG23 -0.00 -0.02 -0.40 -0.04 0.93 0.47 2bdiA1 ILE 16 HD13 0.01 -0.03 -0.32 -0.04 0.88 0.49 2bdiA1 ILE 17 H 0.03 0.89 0.22 -0.55 8.25 8.84 2bdiA1 ILE 17 HA 0.02 -0.01 0.99 -0.75 4.18 4.42 2bdiA1 ILE 17 HB 0.03 -0.09 0.07 -0.04 1.89 1.86 2bdiA1 ILE 17 HG12 0.03 0.05 -0.47 -0.04 1.49 1.05 2bdiA1 ILE 17 HG13 0.03 -0.10 -0.31 -0.04 1.21 0.79 2bdiA1 ILE 17 HG23 0.02 0.02 -0.10 -0.04 0.93 0.82 2bdiA1 ILE 17 HD13 0.02 -0.00 -0.49 -0.04 0.88 0.37 2bdiA1 ASN 18 H 0.01 -0.01 0.20 -0.55 8.53 8.19 2bdiA1 ASN 18 HA 0.01 -0.01 0.40 -0.75 4.76 4.40 2bdiA1 ASN 18 HB2 0.02 0.23 -0.02 -0.04 2.88 3.07 2bdiA1 ASN 18 HB3 0.01 -0.05 0.26 -0.04 2.79 2.97 2bdiA1 ASN 18 HD21 0.01 -0.09 0.03 -0.04 7.03 6.94 2bdiA1 ASN 18 HD22 0.02 0.50 -0.01 -0.04 7.74 8.20 2bdiA1 GLY 19 H 0.00 0.04 -0.21 -0.55 8.43 7.71 2bdiA1 GLY 19 HA2 0.00 0.13 0.86 -0.51 4.01 4.50 2bdiA1 GLY 19 HA3 -0.01 0.05 0.22 -0.51 4.01 3.77 2bdiA1 GLU 20 H -0.02 0.75 0.36 -0.55 8.60 9.15 2bdiA1 GLU 20 HA -0.01 0.12 0.74 -0.75 4.29 4.38 2bdiA1 GLU 20 HB2 -0.00 -0.00 -0.03 -0.04 2.09 2.01 2bdiA1 GLU 20 HB3 0.00 -0.01 0.09 -0.04 1.99 2.04 2bdiA1 GLU 20 HG2 0.00 0.01 0.03 -0.04 2.34 2.35 2bdiA1 GLU 20 HG3 0.00 0.00 -0.72 -0.04 2.34 1.58 2bdiA1 ASP 21 H -0.00 0.08 0.13 -0.55 8.40 8.06 2bdiA1 ASP 21 HA -0.04 0.14 0.41 -0.75 4.63 4.38 2bdiA1 ASP 21 HB2 0.03 -0.05 0.13 -0.04 2.71 2.78 2bdiA1 ASP 21 HB3 0.08 0.13 0.03 -0.04 2.70 2.89 2bdiA1 CYS 22 H -0.06 0.68 0.31 -0.55 8.50 8.89 2bdiA1 CYS 22 HA -0.02 0.03 0.41 -0.75 4.58 4.25 2bdiA1 CYS 22 HB2 -0.02 -0.01 -0.12 -0.04 2.97 2.78 2bdiA1 CYS 22 HB3 -0.04 -0.02 -0.10 -0.04 2.97 2.77 2bdiA1 SER 23 H -0.02 0.08 0.08 -0.55 8.46 8.05 2bdiA1 SER 23 HA -0.05 0.12 0.47 -0.75 4.49 4.28 2bdiA1 SER 23 HB2 -0.02 -0.01 0.11 -0.04 3.95 3.99 2bdiA1 SER 23 HB3 -0.04 -0.06 0.10 -0.04 3.93 3.89 2bdiA1 PRO 24 HA -0.84 -0.06 0.33 -0.51 4.44 3.35 2bdiA1 PRO 24 HB2 -0.12 0.01 0.09 -0.04 2.28 2.22 2bdiA1 PRO 24 HB3 -0.54 0.01 0.06 -0.04 2.02 1.51 2bdiA1 PRO 24 HG2 -0.23 0.01 0.08 -0.04 2.03 1.86 2bdiA1 PRO 24 HG3 -0.80 0.06 0.11 -0.04 2.03 1.36 2bdiA1 PRO 24 HD2 -0.12 0.06 0.14 -0.04 3.68 3.72 2bdiA1 PRO 24 HD3 -0.13 0.24 0.30 -0.04 3.65 4.02 2bdiA1 HIS 25 H -0.39 0.12 0.12 -0.55 8.41 7.72 2bdiA1 HIS 25 HA -0.10 0.05 0.25 -0.75 4.63 4.08 2bdiA1 HIS 25 HB2 -0.09 0.17 0.03 -0.04 3.26 3.33 2bdiA1 HIS 25 HB3 -0.09 0.00 0.17 -0.04 3.20 3.24 2bdiA1 HIS 25 HD2 -0.11 0.07 -0.30 -0.04 6.97 6.58 2bdiA1 HIS 25 HE1 0.03 0.12 -0.06 -0.04 7.75 7.80 2bdiA1 SER 26 H -0.11 0.49 -0.13 -0.55 8.46 8.16 2bdiA1 SER 26 HA -0.10 0.11 0.47 -0.75 4.49 4.22 2bdiA1 SER 26 HB2 -0.04 -0.09 0.07 -0.04 3.95 3.84 2bdiA1 SER 26 HB3 -0.05 -0.02 0.05 -0.04 3.93 3.88 2bdiA1 GLN 27 H -0.29 0.07 -0.43 -0.55 8.47 7.28 2bdiA1 GLN 27 HA -1.41 0.19 0.80 -0.75 4.36 3.19 2bdiA1 GLN 27 HB2 -0.37 0.00 0.20 -0.04 2.15 1.94 2bdiA1 GLN 27 HB3 -0.32 -0.02 0.07 -0.04 2.02 1.71 2bdiA1 GLN 27 HG2 -0.16 -0.07 -0.18 -0.04 2.40 1.95 2bdiA1 GLN 27 HG3 -0.09 0.03 -0.09 -0.04 2.39 2.19 2bdiA1 GLN 27 HE21 0.06 0.01 -0.13 -0.04 6.97 6.87 2bdiA1 GLN 27 HE22 -0.03 -0.06 -0.17 -0.04 7.69 7.39 2bdiA1 PRO 28 HA -0.23 0.22 0.45 -0.51 4.44 4.36 2bdiA1 PRO 28 HB2 -0.10 -0.52 -0.06 -0.04 2.28 1.55 2bdiA1 PRO 28 HB3 -0.16 0.17 -0.14 -0.04 2.02 1.85 2bdiA1 PRO 28 HG2 -0.30 0.06 -0.11 -0.04 2.03 1.65 2bdiA1 PRO 28 HG3 -0.17 0.09 -0.06 -0.04 2.03 1.84 2bdiA1 PRO 28 HD2 -1.59 0.11 -0.00 -0.04 3.68 2.16 2bdiA1 PRO 28 HD3 -0.47 0.31 -0.28 -0.04 3.65 3.16 2bdiA1 TRP 29 H -1.70 -0.01 -0.48 -0.55 7.97 5.23 2bdiA1 TRP 29 HA 0.04 0.24 0.68 -0.75 4.62 4.83 2bdiA1 TRP 29 HB2 0.04 -0.13 0.15 -0.04 3.23 3.24 2bdiA1 TRP 29 HB3 0.02 0.10 0.02 -0.04 3.23 3.34 2bdiA1 TRP 29 HD1 0.02 0.03 -0.23 -0.04 7.22 6.99 2bdiA1 TRP 29 HE1 -0.01 -0.01 -0.06 -0.04 10.20 10.08 2bdiA1 TRP 29 HE3 -0.00 0.11 -0.28 -0.04 7.59 7.38 2bdiA1 TRP 29 HZ2 -0.01 -0.03 -0.02 -0.04 7.44 7.34 2bdiA1 TRP 29 HZ3 -0.02 0.03 -0.05 -0.04 7.13 7.05 2bdiA1 TRP 29 HH2 -0.02 0.02 0.02 -0.04 7.19 7.17 2bdiA1 GLN 30 H -0.35 0.40 -0.18 -0.55 8.47 7.79 2bdiA1 GLN 30 HA 0.21 0.08 0.46 -0.75 4.36 4.35 2bdiA1 GLN 30 HB2 -0.12 -0.05 0.15 -0.04 2.15 2.09 2bdiA1 GLN 30 HB3 -0.03 0.05 0.14 -0.04 2.02 2.14 2bdiA1 GLN 30 HG2 -0.24 -0.05 -0.11 -0.04 2.40 1.95 2bdiA1 GLN 30 HG3 0.25 0.05 -0.23 -0.04 2.39 2.42 2bdiA1 GLN 30 HE21 -0.09 0.26 -0.08 -0.04 6.97 7.02 2bdiA1 GLN 30 HE22 -0.21 -0.07 -0.04 -0.04 7.69 7.33 2bdiA1 ALA 31 H 0.17 0.53 0.42 -0.55 8.40 8.98 2bdiA1 ALA 31 HA 0.11 0.26 0.94 -0.75 4.34 4.89 2bdiA1 ALA 31 HB3 0.07 -0.04 -0.12 -0.04 1.41 1.28 2bdiA1 ALA 32 H 0.02 0.58 0.29 -0.55 8.40 8.75 2bdiA1 ALA 32 HA 0.02 0.18 0.94 -0.75 4.34 4.72 2bdiA1 ALA 32 HB3 -0.53 -0.00 0.07 -0.04 1.41 0.91 2bdiA1 LEU 33 H -0.26 0.46 0.06 -0.55 8.37 8.09 2bdiA1 LEU 33 HA -0.16 0.18 0.79 -0.75 4.35 4.40 2bdiA1 LEU 33 HB2 -0.57 -0.07 -0.14 -0.04 1.64 0.81 2bdiA1 LEU 33 HB3 -0.91 0.03 -0.10 -0.04 1.64 0.62 2bdiA1 LEU 33 HG -0.12 -0.02 -0.21 -0.04 1.64 1.25 2bdiA1 LEU 33 HD13 -0.12 0.03 -0.77 -0.04 0.93 0.02 2bdiA1 LEU 33 HD23 -0.15 0.03 -0.23 -0.04 0.89 0.50 2bdiA1 VAL 34 H -0.06 0.49 0.14 -0.55 8.24 8.26 2bdiA1 VAL 34 HA 0.02 0.21 1.18 -0.75 4.13 4.78 2bdiA1 VAL 34 HB -0.01 0.03 -0.15 -0.04 2.12 1.95 2bdiA1 VAL 34 HG13 -0.16 -0.05 -0.34 -0.04 0.97 0.37 2bdiA1 VAL 34 HG23 -0.04 0.03 0.02 -0.04 0.95 0.93 2bdiA1 MET 35 H 0.21 0.59 0.23 -0.55 8.47 8.96 2bdiA1 MET 35 HA 0.14 0.21 0.70 -0.75 4.52 4.81 2bdiA1 MET 35 HB2 0.13 0.04 0.11 -0.04 2.15 2.38 2bdiA1 MET 35 HB3 0.00 -0.45 0.27 -0.04 2.03 1.82 2bdiA1 MET 35 HG2 -0.33 0.04 -0.11 -0.04 2.63 2.19 2bdiA1 MET 35 HG3 -0.34 0.02 0.00 -0.04 2.56 2.20 2bdiA1 MET 35 HE3 -0.17 -0.00 0.03 -0.04 2.10 1.92 2bdiA1 GLU 36 H 0.01 0.13 0.12 -0.55 8.60 8.31 2bdiA1 GLU 36 HA 0.00 0.07 0.32 -0.75 4.29 3.93 2bdiA1 GLU 36 HB2 0.00 -0.08 0.15 -0.04 2.09 2.13 2bdiA1 GLU 36 HB3 -0.00 0.05 0.04 -0.04 1.99 2.04 2bdiA1 GLU 36 HG2 -0.01 0.02 0.06 -0.04 2.34 2.36 2bdiA1 GLU 36 HG3 -0.01 0.04 0.08 -0.04 2.34 2.40 2bdiA1 ASN 37 H 0.02 -0.10 -0.15 -0.55 8.53 7.75 2bdiA1 ASN 37 HA -0.00 0.24 0.70 -0.75 4.76 4.94 2bdiA1 ASN 37 HB2 0.00 -0.07 -0.08 -0.04 2.88 2.69 2bdiA1 ASN 37 HB3 -0.01 -0.02 0.17 -0.04 2.79 2.89 2bdiA1 ASN 37 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 2bdiA1 ASN 37 HD22 -0.01 -0.04 0.06 -0.04 7.74 7.71 2bdiA1 GLU 38 H 0.04 0.01 -0.04 -0.55 8.60 8.07 2bdiA1 GLU 38 HA -0.02 0.24 0.91 -0.75 4.29 4.67 2bdiA1 GLU 38 HB2 0.02 0.01 -0.22 -0.04 2.09 1.86 2bdiA1 GLU 38 HB3 0.05 -0.06 -0.03 -0.04 1.99 1.91 2bdiA1 GLU 38 HG2 0.03 0.05 0.18 -0.04 2.34 2.56 2bdiA1 GLU 38 HG3 0.01 0.02 0.10 -0.04 2.34 2.43 2bdiA1 LEU 40 H -0.03 0.18 0.19 -0.55 8.37 8.16 2bdiA1 LEU 40 HA -0.11 0.21 0.81 -0.75 4.35 4.50 2bdiA1 LEU 40 HB2 -0.24 -0.04 0.08 -0.04 1.64 1.40 2bdiA1 LEU 40 HB3 -0.06 0.02 0.15 -0.04 1.64 1.71 2bdiA1 LEU 40 HG -0.18 -0.04 -0.00 -0.04 1.64 1.37 2bdiA1 LEU 40 HD13 0.03 0.01 -0.24 -0.04 0.93 0.69 2bdiA1 LEU 40 HD23 -0.29 0.08 0.12 -0.04 0.89 0.76 2bdiA1 PHE 41 H -0.38 0.58 0.45 -0.55 8.34 8.43 2bdiA1 PHE 41 HA 0.04 0.13 0.89 -0.75 4.62 4.93 2bdiA1 PHE 41 HB2 0.05 -0.02 0.11 -0.04 3.15 3.25 2bdiA1 PHE 41 HB3 0.03 -0.06 -0.13 -0.04 3.06 2.85 2bdiA1 PHE 41 HD2 0.03 -0.06 -0.18 -0.04 7.28 7.04 2bdiA1 PHE 41 HE2 0.07 0.08 -0.33 -0.04 7.38 7.16 2bdiA1 PHE 41 HZ 0.19 0.00 -0.18 -0.04 7.32 7.29 2bdiA1 CYS 42 H -0.48 0.28 0.38 -0.55 8.50 8.14 2bdiA1 CYS 42 HA -0.01 0.11 0.61 -0.75 4.58 4.55 2bdiA1 CYS 42 HB2 -0.60 -0.07 -0.07 -0.04 2.97 2.19 2bdiA1 CYS 42 HB3 -0.11 0.07 0.19 -0.04 2.97 3.08 2bdiA1 SER 43 H -0.03 0.53 0.29 -0.55 8.46 8.70 2bdiA1 SER 43 HA 0.05 0.10 0.72 -0.75 4.49 4.61 2bdiA1 SER 43 HB2 0.09 0.00 -0.15 -0.04 3.95 3.86 2bdiA1 SER 43 HB3 0.16 0.01 0.21 -0.04 3.93 4.27 2bdiA1 GLY 44 H 0.10 0.41 0.41 -0.55 8.43 8.81 2bdiA1 GLY 44 HA2 0.04 0.24 0.85 -0.51 4.01 4.62 2bdiA1 GLY 44 HA3 0.02 -0.07 0.27 -0.51 4.01 3.72 2bdiA1 VAL 45 H 0.09 0.73 0.39 -0.55 8.24 8.90 2bdiA1 VAL 45 HA 0.22 0.34 1.15 -0.75 4.13 5.08 2bdiA1 VAL 45 HB 0.09 -0.08 0.08 -0.04 2.12 2.16 2bdiA1 VAL 45 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.81 2bdiA1 VAL 45 HG23 0.12 0.02 -0.26 -0.04 0.95 0.79 2bdiA1 LEU 46 H 0.23 0.67 0.29 -0.55 8.37 9.01 2bdiA1 LEU 46 HA 0.16 0.13 0.72 -0.75 4.35 4.60 2bdiA1 LEU 46 HB2 0.15 0.08 0.10 -0.04 1.64 1.93 2bdiA1 LEU 46 HB3 0.20 -0.03 0.22 -0.04 1.64 1.99 2bdiA1 LEU 46 HG 0.14 -0.11 -0.20 -0.04 1.64 1.43 2bdiA1 LEU 46 HD13 0.13 0.06 -0.03 -0.04 0.93 1.05 2bdiA1 LEU 46 HD23 0.09 -0.01 -0.23 -0.04 0.89 0.70 2bdiA1 VAL 47 H 0.17 0.36 0.39 -0.55 8.24 8.61 2bdiA1 VAL 47 HA 0.10 0.28 0.95 -0.75 4.13 4.70 2bdiA1 VAL 47 HB 0.06 -0.04 0.17 -0.04 2.12 2.28 2bdiA1 VAL 47 HG13 0.06 0.02 -0.10 -0.04 0.97 0.91 2bdiA1 VAL 47 HG23 0.09 -0.00 -0.06 -0.04 0.95 0.94 2bdiA1 HIS 48 H 0.24 0.37 -0.04 -0.55 8.41 8.44 2bdiA1 HIS 48 HA 0.10 0.11 0.44 -0.75 4.63 4.54 2bdiA1 HIS 48 HB2 0.09 0.21 -0.05 -0.04 3.26 3.47 2bdiA1 HIS 48 HB3 0.31 -0.07 -0.07 -0.04 3.20 3.33 2bdiA1 HIS 48 HD2 0.08 0.02 0.03 -0.04 6.97 7.05 2bdiA1 HIS 48 HE1 0.15 0.04 0.03 -0.04 7.75 7.92 2bdiA1 PRO 49 HA 0.06 0.09 0.46 -0.51 4.44 4.54 2bdiA1 PRO 49 HB2 -0.04 -0.00 0.10 -0.04 2.28 2.29 2bdiA1 PRO 49 HB3 -0.02 0.23 0.15 -0.04 2.02 2.33 2bdiA1 PRO 49 HG2 -0.23 0.06 0.10 -0.04 2.03 1.91 2bdiA1 PRO 49 HG3 -0.11 0.02 0.09 -0.04 2.03 1.99 2bdiA1 PRO 49 HD2 -1.92 0.13 0.21 -0.04 3.68 2.05 2bdiA1 PRO 49 HD3 -0.37 0.14 0.17 -0.04 3.65 3.55 2bdiA1 GLN 50 H 1.02 0.11 -0.19 -0.55 8.47 8.86 2bdiA1 GLN 50 HA -0.01 0.22 0.96 -0.75 4.36 4.78 2bdiA1 GLN 50 HB2 0.07 -0.06 0.02 -0.04 2.15 2.14 2bdiA1 GLN 50 HB3 -0.35 0.08 0.11 -0.04 2.02 1.82 2bdiA1 GLN 50 HG2 -0.33 0.08 0.09 -0.04 2.40 2.20 2bdiA1 GLN 50 HG3 -0.11 -0.07 -0.13 -0.04 2.39 2.04 2bdiA1 GLN 50 HE21 -0.10 -0.04 0.09 -0.04 6.97 6.88 2bdiA1 GLN 50 HE22 -0.12 0.20 -0.19 -0.04 7.69 7.54 2bdiA1 TRP 51 H 0.37 0.41 -0.23 -0.55 7.97 7.97 2bdiA1 TRP 51 HA -0.02 0.35 0.97 -0.75 4.62 5.16 2bdiA1 TRP 51 HB2 -0.02 -0.11 -0.04 -0.04 3.23 3.02 2bdiA1 TRP 51 HB3 -0.05 0.00 -0.13 -0.04 3.23 3.02 2bdiA1 TRP 51 HD1 -1.06 -0.18 -0.18 -0.04 7.22 5.75 2bdiA1 TRP 51 HE1 -0.31 0.25 0.07 -0.04 10.20 10.16 2bdiA1 TRP 51 HE3 -0.06 0.00 -0.50 -0.04 7.59 7.00 2bdiA1 TRP 51 HZ2 -0.12 0.17 0.01 -0.04 7.44 7.47 2bdiA1 TRP 51 HZ3 -0.05 0.01 -0.32 -0.04 7.13 6.73 2bdiA1 TRP 51 HH2 -0.08 0.00 -0.12 -0.04 7.19 6.95 2bdiA1 VAL 52 H 0.23 0.85 0.28 -0.55 8.24 9.04 2bdiA1 VAL 52 HA 0.14 0.16 0.94 -0.75 4.13 4.62 2bdiA1 VAL 52 HB 0.02 0.01 0.04 -0.04 2.12 2.15 2bdiA1 VAL 52 HG13 0.01 -0.02 -0.35 -0.04 0.97 0.57 2bdiA1 VAL 52 HG23 0.06 -0.01 -0.26 -0.04 0.95 0.71 2bdiA1 LEU 53 H 0.11 0.81 0.39 -0.55 8.37 9.14 2bdiA1 LEU 53 HA 0.09 0.12 0.73 -0.75 4.35 4.53 2bdiA1 LEU 53 HB2 0.08 -0.01 0.12 -0.04 1.64 1.79 2bdiA1 LEU 53 HB3 0.08 -0.02 0.17 -0.04 1.64 1.83 2bdiA1 LEU 53 HG 0.08 0.01 -0.09 -0.04 1.64 1.60 2bdiA1 LEU 53 HD13 0.12 0.00 0.01 -0.04 0.93 1.02 2bdiA1 LEU 53 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.85 2bdiA1 SER 54 H 0.06 0.44 0.36 -0.55 8.46 8.77 2bdiA1 SER 54 HA 0.02 0.19 0.51 -0.75 4.49 4.45 2bdiA1 SER 54 HB2 -0.04 0.06 -0.17 -0.04 3.95 3.75 2bdiA1 SER 54 HB3 -0.05 0.01 -0.14 -0.04 3.93 3.71 2bdiA1 ALA 55 H -0.07 0.25 0.18 -0.55 8.40 8.22 2bdiA1 ALA 55 HA -0.05 0.31 0.79 -0.75 4.34 4.63 2bdiA1 ALA 55 HB3 -0.20 0.00 0.09 -0.04 1.41 1.27 2bdiA1 ALA 56 H -0.15 0.23 -0.53 -0.55 8.40 7.40 2bdiA1 ALA 56 HA -0.12 0.06 0.16 -0.75 4.34 3.69 2bdiA1 ALA 56 HB3 -0.82 0.07 -0.00 -0.04 1.41 0.61 2bdiA1 HIS 57 H 0.01 0.08 -0.39 -0.55 8.41 7.56 2bdiA1 HIS 57 HA 0.04 0.15 0.47 -0.75 4.63 4.53 2bdiA1 HIS 57 HB2 0.14 0.03 0.15 -0.04 3.26 3.54 2bdiA1 HIS 57 HB3 0.17 -0.04 0.05 -0.04 3.20 3.34 2bdiA1 HIS 57 HD2 0.11 0.02 0.02 -0.04 6.97 7.07 2bdiA1 HIS 57 HE1 0.08 0.17 0.22 -0.04 7.75 8.17 2bdiA1 CYS 58 H -0.02 0.50 -0.79 -0.55 8.50 7.64 2bdiA1 CYS 58 HA 0.18 0.20 0.82 -0.75 4.58 5.03 2bdiA1 CYS 58 HB2 -0.02 0.18 -0.00 -0.04 2.97 3.09 2bdiA1 CYS 58 HB3 0.22 -0.06 0.02 -0.04 2.97 3.10 2bdiA1 PHE 59 H 0.27 0.34 -0.10 -0.55 8.34 8.29 2bdiA1 PHE 59 HA 0.34 -0.02 0.35 -0.75 4.62 4.53 2bdiA1 PHE 59 HB2 0.07 0.00 0.08 -0.04 3.15 3.27 2bdiA1 PHE 59 HB3 0.07 -0.00 0.05 -0.04 3.06 3.14 2bdiA1 PHE 59 HD2 0.09 -0.07 -0.36 -0.04 7.28 6.89 2bdiA1 PHE 59 HE2 0.05 -0.04 -0.16 -0.04 7.38 7.18 2bdiA1 PHE 59 HZ 0.02 -0.04 -0.07 -0.04 7.32 7.19 2bdiA1 GLN 60 H -0.67 0.21 0.11 -0.55 8.47 7.57 2bdiA1 GLN 60 HA -0.20 0.11 0.51 -0.75 4.36 4.02 2bdiA1 GLN 60 HB2 -1.00 -0.01 -0.21 -0.04 2.15 0.89 2bdiA1 GLN 60 HB3 -0.37 -0.11 0.12 -0.04 2.02 1.63 2bdiA1 GLN 60 HG2 0.14 0.25 -0.87 -0.04 2.40 1.87 2bdiA1 GLN 60 HG3 0.09 -0.05 -0.16 -0.04 2.39 2.22 2bdiA1 GLN 60 HE21 -0.13 -0.15 -0.03 -0.04 6.97 6.62 2bdiA1 GLN 60 HE22 0.02 0.45 -0.25 -0.04 7.69 7.86 2bdiA1 ASN 61 H -0.29 0.12 0.15 -0.55 8.53 7.96 2bdiA1 ASN 61 HA -0.26 0.16 0.68 -0.75 4.76 4.59 2bdiA1 ASN 61 HB2 -0.12 -0.03 0.13 -0.04 2.88 2.82 2bdiA1 ASN 61 HB3 -0.08 0.01 0.08 -0.04 2.79 2.76 2bdiA1 ASN 61 HD21 0.05 0.01 -0.01 -0.04 7.03 7.04 2bdiA1 ASN 61 HD22 -0.02 -0.01 0.04 -0.04 7.74 7.71 2bdiA1 SER 62 H -0.41 0.12 0.07 -0.55 8.46 7.69 2bdiA1 SER 62 HA -0.30 0.22 0.79 -0.75 4.49 4.46 2bdiA1 SER 62 HB2 -0.09 0.08 0.11 -0.04 3.95 4.01 2bdiA1 SER 62 HB3 -0.12 0.04 -0.14 -0.04 3.93 3.66 2bdiA1 TYR 63 H 0.01 0.61 0.24 -0.55 8.29 8.59 2bdiA1 TYR 63 HA 0.05 0.24 0.96 -0.75 4.56 5.05 2bdiA1 TYR 63 HB2 -0.01 -0.07 -0.16 -0.04 3.06 2.78 2bdiA1 TYR 63 HB3 0.03 -0.00 -0.09 -0.04 2.98 2.88 2bdiA1 TYR 63 HD2 0.06 0.00 -0.30 -0.04 7.15 6.88 2bdiA1 TYR 63 HE2 -0.07 0.18 -0.25 -0.04 6.85 6.67 2bdiA1 THR 64 H 0.16 0.27 0.06 -0.55 8.28 8.23 2bdiA1 THR 64 HA 0.04 0.22 0.93 -0.75 4.39 4.82 2bdiA1 THR 64 HB 0.03 -0.01 0.28 -0.04 4.32 4.58 2bdiA1 THR 64 HG23 -0.00 0.00 -0.03 -0.04 1.22 1.15 2bdiA1 ILE 65 H 0.03 0.12 -0.16 -0.55 8.25 7.70 2bdiA1 ILE 65 HA -0.04 0.32 0.69 -0.75 4.18 4.40 2bdiA1 ILE 65 HB -0.00 -0.04 -0.10 -0.04 1.89 1.71 2bdiA1 ILE 65 HG12 -0.06 0.05 -0.23 -0.04 1.49 1.21 2bdiA1 ILE 65 HG13 0.04 -0.14 -0.26 -0.04 1.21 0.81 2bdiA1 ILE 65 HG23 -0.01 -0.00 -0.28 -0.04 0.93 0.60 2bdiA1 ILE 65 HD13 -0.05 -0.01 -0.27 -0.04 0.88 0.51 2bdiA1 GLY 66 H -0.07 0.53 0.34 -0.55 8.43 8.69 2bdiA1 GLY 66 HA2 -0.03 0.22 1.04 -0.51 4.01 4.72 2bdiA1 GLY 66 HA3 -0.08 -0.03 0.35 -0.51 4.01 3.74 2bdiA1 LEU 67 H 0.01 0.61 0.29 -0.55 8.37 8.74 2bdiA1 LEU 67 HA 0.06 0.27 0.99 -0.75 4.35 4.91 2bdiA1 LEU 67 HB2 0.02 0.02 0.17 -0.04 1.64 1.82 2bdiA1 LEU 67 HB3 0.04 0.03 0.09 -0.04 1.64 1.76 2bdiA1 LEU 67 HG 0.03 -0.08 -0.29 -0.04 1.64 1.26 2bdiA1 LEU 67 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.86 2bdiA1 LEU 67 HD23 0.07 0.04 -0.08 -0.04 0.89 0.88 2bdiA1 GLY 69 H 0.06 0.33 0.21 -0.55 8.43 8.49 2bdiA1 GLY 69 HA2 0.10 0.36 0.35 -0.51 4.01 4.31 2bdiA1 GLY 69 HA3 0.07 -0.01 0.15 -0.51 4.01 3.72 2bdiA1 LEU 70 H 0.13 0.07 -0.45 -0.55 8.37 7.58 2bdiA1 LEU 70 HA 0.14 0.16 0.63 -0.75 4.35 4.53 2bdiA1 LEU 70 HB2 0.15 -0.00 -0.17 -0.04 1.64 1.58 2bdiA1 LEU 70 HB3 0.08 0.05 -0.08 -0.04 1.64 1.65 2bdiA1 LEU 70 HG 0.02 0.09 -0.35 -0.04 1.64 1.36 2bdiA1 LEU 70 HD13 -0.15 0.02 -0.12 -0.04 0.93 0.64 2bdiA1 LEU 70 HD23 -0.01 0.04 -0.10 -0.04 0.89 0.78 2bdiA1 HIS 71 H 0.18 0.13 0.16 -0.55 8.41 8.34 2bdiA1 HIS 71 HA 0.06 0.10 0.66 -0.75 4.63 4.70 2bdiA1 HIS 71 HB2 -0.44 0.04 -0.08 -0.04 3.26 2.74 2bdiA1 HIS 71 HB3 -0.08 0.01 0.03 -0.04 3.20 3.12 2bdiA1 HIS 71 HD2 -0.01 0.02 -0.10 -0.04 6.97 6.83 2bdiA1 HIS 71 HE1 -0.10 0.37 -0.08 -0.04 7.75 7.89 2bdiA1 SER 72 H 0.15 0.14 0.18 -0.55 8.46 8.38 2bdiA1 SER 72 HA 0.12 0.43 1.09 -0.75 4.49 5.37 2bdiA1 SER 72 HB2 0.05 0.08 0.18 -0.04 3.95 4.21 2bdiA1 SER 72 HB3 0.10 0.00 0.02 -0.04 3.93 4.01 2bdiA1 LEU 73 H -0.07 0.36 0.14 -0.55 8.37 8.25 2bdiA1 LEU 73 HA -0.35 0.09 0.36 -0.75 4.35 3.69 2bdiA1 LEU 73 HB2 -0.15 0.02 0.09 -0.04 1.64 1.56 2bdiA1 LEU 73 HB3 -0.25 0.00 0.05 -0.04 1.64 1.40 2bdiA1 LEU 73 HG -0.41 0.09 -0.02 -0.04 1.64 1.25 2bdiA1 LEU 73 HD13 -0.23 0.01 0.02 -0.04 0.93 0.69 2bdiA1 LEU 73 HD23 -1.34 -0.01 -0.14 -0.04 0.89 -0.64 2bdiA1 GLU 74 H -0.04 0.04 -0.34 -0.55 8.60 7.71 2bdiA1 GLU 74 HA -0.04 0.07 0.34 -0.75 4.29 3.91 2bdiA1 GLU 74 HB2 0.01 -0.02 0.03 -0.04 2.09 2.06 2bdiA1 GLU 74 HB3 0.00 0.02 -0.04 -0.04 1.99 1.93 2bdiA1 GLU 74 HG2 -0.02 -0.02 0.00 -0.04 2.34 2.27 2bdiA1 GLU 74 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 2bdiA1 ALA 74 H -0.05 0.44 0.30 -0.55 8.40 8.54 2bdiA1 ALA 74 HA -0.01 0.05 0.27 -0.75 4.34 3.90 2bdiA1 ALA 74 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 2bdiA1 ASP 75 H -0.01 0.06 -0.32 -0.55 8.40 7.58 2bdiA1 ASP 75 HA 0.00 0.17 0.54 -0.75 4.63 4.58 2bdiA1 ASP 75 HB2 -0.00 0.02 0.15 -0.04 2.71 2.84 2bdiA1 ASP 75 HB3 -0.01 -0.00 0.06 -0.04 2.70 2.72 2bdiA1 GLN 76 H 0.02 0.10 -0.31 -0.55 8.47 7.74 2bdiA1 GLN 76 HA 0.02 0.07 0.56 -0.75 4.36 4.26 2bdiA1 GLN 76 HB2 0.03 0.18 -0.06 -0.04 2.15 2.26 2bdiA1 GLN 76 HB3 0.03 -0.08 0.13 -0.04 2.02 2.06 2bdiA1 GLN 76 HG2 0.01 0.09 0.09 -0.04 2.40 2.55 2bdiA1 GLN 76 HG3 0.01 -0.07 -0.39 -0.04 2.39 1.89 2bdiA1 GLN 76 HE21 0.03 -0.03 0.01 -0.04 6.97 6.93 2bdiA1 GLN 76 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 2bdiA1 GLU 77 H 0.03 0.28 0.18 -0.55 8.60 8.54 2bdiA1 GLU 77 HA 0.09 0.19 1.03 -0.75 4.29 4.85 2bdiA1 GLU 77 HB2 0.07 0.09 0.17 -0.04 2.09 2.38 2bdiA1 GLU 77 HB3 0.16 0.08 0.02 -0.04 1.99 2.21 2bdiA1 GLU 77 HG2 0.08 0.04 -0.31 -0.04 2.34 2.12 2bdiA1 GLU 77 HG3 0.11 -0.19 0.03 -0.04 2.34 2.26 2bdiA1 PRO 78 HA -0.00 0.09 0.38 -0.51 4.44 4.40 2bdiA1 PRO 78 HB2 -0.06 -0.18 0.25 -0.04 2.28 2.24 2bdiA1 PRO 78 HB3 -0.03 0.04 0.13 -0.04 2.02 2.12 2bdiA1 PRO 78 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 2bdiA1 PRO 78 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 2bdiA1 PRO 78 HD2 0.05 0.10 0.20 -0.04 3.68 3.98 2bdiA1 PRO 78 HD3 0.04 0.29 0.09 -0.04 3.65 4.03 2bdiA1 GLY 79 H -0.07 0.08 0.09 -0.55 8.43 7.98 2bdiA1 GLY 79 HA2 -0.02 0.04 0.26 -0.51 4.01 3.78 2bdiA1 GLY 79 HA3 -0.05 -0.14 0.37 -0.51 4.01 3.69 2bdiA1 SER 80 H 0.02 0.18 -1.26 -0.55 8.46 6.85 2bdiA1 SER 80 HA 0.04 0.08 0.38 -0.75 4.49 4.24 2bdiA1 SER 80 HB2 0.03 -0.08 -0.02 -0.04 3.95 3.84 2bdiA1 SER 80 HB3 0.07 -0.10 -0.06 -0.04 3.93 3.79 2bdiA1 GLN 81 H 0.02 0.42 0.20 -0.55 8.47 8.57 2bdiA1 GLN 81 HA -0.00 0.14 0.77 -0.75 4.36 4.52 2bdiA1 GLN 81 HB2 0.01 -0.04 0.09 -0.04 2.15 2.17 2bdiA1 GLN 81 HB3 0.00 -0.06 0.00 -0.04 2.02 1.92 2bdiA1 GLN 81 HG2 -0.00 -0.01 0.05 -0.04 2.40 2.39 2bdiA1 GLN 81 HG3 0.00 0.22 -0.31 -0.04 2.39 2.25 2bdiA1 GLN 81 HE21 -0.00 -0.08 0.06 -0.04 6.97 6.91 2bdiA1 GLN 81 HE22 -0.00 0.13 -0.02 -0.04 7.69 7.76 2bdiA1 MET 82 H -0.01 0.18 0.05 -0.55 8.47 8.15 2bdiA1 MET 82 HA -0.02 0.24 0.93 -0.75 4.52 4.92 2bdiA1 MET 82 HB2 -0.01 -0.04 0.22 -0.04 2.15 2.28 2bdiA1 MET 82 HB3 -0.02 0.08 0.10 -0.04 2.03 2.14 2bdiA1 MET 82 HG2 -0.02 -0.04 -0.02 -0.04 2.63 2.51 2bdiA1 MET 82 HG3 -0.03 -0.03 0.02 -0.04 2.56 2.49 2bdiA1 MET 82 HE3 -0.07 0.01 -0.00 -0.04 2.10 2.00 2bdiA1 VAL 83 H -0.00 0.27 -0.00 -0.55 8.24 7.96 2bdiA1 VAL 83 HA -0.01 0.06 0.57 -0.75 4.13 3.99 2bdiA1 VAL 83 HB -0.01 -0.08 0.18 -0.04 2.12 2.17 2bdiA1 VAL 83 HG13 -0.00 0.03 -0.02 -0.04 0.97 0.94 2bdiA1 VAL 83 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.76 2bdiA1 GLU 84 H -0.01 0.15 0.26 -0.55 8.60 8.45 2bdiA1 GLU 84 HA 0.02 0.25 0.99 -0.75 4.29 4.80 2bdiA1 GLU 84 HB2 -0.01 -0.08 0.10 -0.04 2.09 2.06 2bdiA1 GLU 84 HB3 -0.00 0.02 0.07 -0.04 1.99 2.03 2bdiA1 GLU 84 HG2 0.01 0.11 0.11 -0.04 2.34 2.53 2bdiA1 GLU 84 HG3 -0.00 0.07 -0.28 -0.04 2.34 2.09 2bdiA1 ALA 85 H 0.05 0.61 0.33 -0.55 8.40 8.85 2bdiA1 ALA 85 HA -0.01 0.04 0.61 -0.75 4.34 4.22 2bdiA1 ALA 85 HB3 0.04 0.07 -0.08 -0.04 1.41 1.40 2bdiA1 SER 86 H 0.00 0.04 0.25 -0.55 8.46 8.21 2bdiA1 SER 86 HA -0.07 0.15 0.79 -0.75 4.49 4.61 2bdiA1 SER 86 HB2 -0.05 0.13 0.20 -0.04 3.95 4.19 2bdiA1 SER 86 HB3 -0.05 -0.02 -0.01 -0.04 3.93 3.81 2bdiA1 LEU 87 H -0.00 0.01 0.21 -0.55 8.37 8.04 2bdiA1 LEU 87 HA 0.06 0.17 0.82 -0.75 4.35 4.65 2bdiA1 LEU 87 HB2 -0.01 -0.04 0.15 -0.04 1.64 1.70 2bdiA1 LEU 87 HB3 -0.05 0.01 0.25 -0.04 1.64 1.81 2bdiA1 LEU 87 HG 0.05 -0.00 0.04 -0.04 1.64 1.69 2bdiA1 LEU 87 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 2bdiA1 LEU 87 HD23 0.15 0.02 -0.27 -0.04 0.89 0.75 2bdiA1 SER 88 H 0.16 0.28 0.23 -0.55 8.46 8.59 2bdiA1 SER 88 HA 0.23 0.22 1.03 -0.75 4.49 5.22 2bdiA1 SER 88 HB2 0.34 -0.06 -0.16 -0.04 3.95 4.03 2bdiA1 SER 88 HB3 0.30 -0.04 -0.13 -0.04 3.93 4.02 2bdiA1 VAL 89 H 0.28 0.78 0.20 -0.55 8.24 8.95 2bdiA1 VAL 89 HA 0.25 0.17 0.98 -0.75 4.13 4.79 2bdiA1 VAL 89 HB 0.18 -0.09 0.19 -0.04 2.12 2.36 2bdiA1 VAL 89 HG13 0.26 0.02 -0.08 -0.04 0.97 1.13 2bdiA1 VAL 89 HG23 0.20 0.01 -0.23 -0.04 0.95 0.89 2bdiA1 ARG 90 H 0.24 0.16 0.02 -0.55 8.46 8.32 2bdiA1 ARG 90 HA 0.13 0.04 0.68 -0.75 4.34 4.44 2bdiA1 ARG 90 HB2 0.06 0.03 0.03 -0.04 1.90 1.98 2bdiA1 ARG 90 HB3 -0.04 0.03 0.10 -0.04 1.80 1.85 2bdiA1 ARG 90 HG2 0.23 -0.05 -0.06 -0.04 1.67 1.74 2bdiA1 ARG 90 HG3 0.21 0.01 -0.02 -0.04 1.67 1.82 2bdiA1 ARG 90 HD2 -0.16 0.01 0.03 -0.04 3.22 3.06 2bdiA1 ARG 90 HD3 0.04 -0.02 0.00 -0.04 3.22 3.20 2bdiA1 HIS 91 H -0.12 0.39 0.33 -0.55 8.41 8.47 2bdiA1 HIS 91 HA -0.54 0.14 0.65 -0.75 4.63 4.14 2bdiA1 HIS 91 HB2 -1.10 0.03 0.18 -0.04 3.26 2.33 2bdiA1 HIS 91 HB3 -0.44 0.06 0.24 -0.04 3.20 3.03 2bdiA1 HIS 91 HD2 -1.60 -0.02 -0.00 -0.04 6.97 5.30 2bdiA1 HIS 91 HE1 -0.08 0.04 0.00 -0.04 7.75 7.67 2bdiA1 PRO 92 HA 0.00 0.09 0.38 -0.51 4.44 4.40 2bdiA1 PRO 92 HB2 -0.13 -0.05 0.08 -0.04 2.28 2.14 2bdiA1 PRO 92 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 2bdiA1 PRO 92 HG2 -0.20 0.01 0.09 -0.04 2.03 1.89 2bdiA1 PRO 92 HG3 0.00 0.09 0.13 -0.04 2.03 2.21 2bdiA1 PRO 92 HD2 -2.28 0.02 0.19 -0.04 3.68 1.57 2bdiA1 PRO 92 HD3 -0.24 0.24 0.26 -0.04 3.65 3.87 2bdiA1 GLU 93 H 0.49 0.01 -0.23 -0.55 8.60 8.33 2bdiA1 GLU 93 HA 0.04 0.16 0.53 -0.75 4.29 4.28 2bdiA1 GLU 93 HB2 0.05 -0.08 -0.00 -0.04 2.09 2.03 2bdiA1 GLU 93 HB3 0.02 0.16 0.15 -0.04 1.99 2.27 2bdiA1 GLU 93 HG2 0.24 -0.09 0.01 -0.04 2.34 2.46 2bdiA1 GLU 93 HG3 0.14 -0.01 0.01 -0.04 2.34 2.44 2bdiA1 TYR 94 H 0.19 0.59 -0.40 -0.55 8.29 8.12 2bdiA1 TYR 94 HA -0.11 0.13 0.34 -0.75 4.56 4.16 2bdiA1 TYR 94 HB2 -0.06 -0.03 0.20 -0.04 3.06 3.12 2bdiA1 TYR 94 HB3 -0.03 0.08 0.05 -0.04 2.98 3.04 2bdiA1 TYR 94 HD2 -0.05 0.12 -0.20 -0.04 7.15 6.99 2bdiA1 TYR 94 HE2 0.01 -0.00 -0.13 -0.04 6.85 6.68 2bdiA1 ASN 95 H -0.35 0.59 0.04 -0.55 8.53 8.26 2bdiA1 ASN 95 HA -0.41 -0.13 0.20 -0.75 4.76 3.66 2bdiA1 ASN 95 HB2 -1.73 -0.04 -0.20 -0.04 2.88 0.87 2bdiA1 ASN 95 HB3 -0.56 0.15 0.06 -0.04 2.79 2.40 2bdiA1 ASN 95 HD21 -0.22 0.03 0.08 -0.04 7.03 6.87 2bdiA1 ASN 95 HD22 -0.39 0.08 0.04 -0.04 7.74 7.44 2bdiA1 ARG 96 H -0.19 0.50 -0.49 -0.55 8.46 7.73 2bdiA1 ARG 96 HA -0.15 0.01 0.68 -0.75 4.34 4.12 2bdiA1 ARG 96 HB2 -0.08 0.04 0.09 -0.04 1.90 1.91 2bdiA1 ARG 96 HB3 -0.08 -0.08 -0.04 -0.04 1.80 1.55 2bdiA1 ARG 96 HG2 -0.16 0.00 -0.81 -0.04 1.67 0.66 2bdiA1 ARG 96 HG3 -0.07 0.02 -0.17 -0.04 1.67 1.41 2bdiA1 ARG 96 HD2 -0.10 0.01 -0.10 -0.04 3.22 2.98 2bdiA1 ARG 96 HD3 -0.10 -0.01 -0.14 -0.04 3.22 2.93 2bdiA1 PRO 97 HA -0.14 0.08 0.27 -0.51 4.44 4.14 2bdiA1 PRO 97 HB2 -0.16 0.14 -0.12 -0.04 2.28 2.09 2bdiA1 PRO 97 HB3 -0.10 0.01 0.09 -0.04 2.02 1.97 2bdiA1 PRO 97 HG2 -0.19 0.06 0.05 -0.04 2.03 1.91 2bdiA1 PRO 97 HG3 -0.13 0.02 0.03 -0.04 2.03 1.91 2bdiA1 PRO 97 HD2 -0.66 -0.04 0.06 -0.04 3.68 3.00 2bdiA1 PRO 97 HD3 -0.37 0.21 0.64 -0.04 3.65 4.08 2bdiA1 LEU 98 H -0.12 0.09 0.08 -0.55 8.37 7.87 2bdiA1 LEU 98 HA -0.19 0.14 0.30 -0.75 4.35 3.85 2bdiA1 LEU 98 HB2 -0.11 0.01 0.15 -0.04 1.64 1.66 2bdiA1 LEU 98 HB3 -0.11 0.01 0.13 -0.04 1.64 1.63 2bdiA1 LEU 98 HG -0.18 0.02 -0.18 -0.04 1.64 1.25 2bdiA1 LEU 98 HD13 -0.15 -0.02 0.06 -0.04 0.93 0.79 2bdiA1 LEU 98 HD23 -0.10 -0.00 -0.01 -0.04 0.89 0.74 2bdiA1 LEU 99 H -0.25 0.12 0.16 -0.55 8.37 7.85 2bdiA1 LEU 99 HA -0.17 -0.03 0.36 -0.75 4.35 3.75 2bdiA1 LEU 99 HB2 -0.28 0.41 0.11 -0.04 1.64 1.84 2bdiA1 LEU 99 HB3 -0.47 -0.10 0.06 -0.04 1.64 1.09 2bdiA1 LEU 99 HG -0.29 -0.08 -0.39 -0.04 1.64 0.83 2bdiA1 LEU 99 HD13 -0.94 0.00 -0.10 -0.04 0.93 -0.15 2bdiA1 LEU 99 HD23 -0.35 -0.01 -0.01 -0.04 0.89 0.48 2bdiA1 ALA 100 H -0.17 0.79 -0.51 -0.55 8.40 7.96 2bdiA1 ALA 100 HA 0.03 0.08 0.37 -0.75 4.34 4.07 2bdiA1 ALA 100 HB3 -0.24 0.00 -0.12 -0.04 1.41 1.01 2bdiA1 ASN 101 H 0.11 0.10 0.07 -0.55 8.53 8.26 2bdiA1 ASN 101 HA -0.15 0.01 0.28 -0.75 4.76 4.15 2bdiA1 ASN 101 HB2 -0.10 0.19 -0.34 -0.04 2.88 2.58 2bdiA1 ASN 101 HB3 -0.63 -0.07 0.04 -0.04 2.79 2.09 2bdiA1 ASN 101 HD21 0.24 0.04 -0.04 -0.04 7.03 7.23 2bdiA1 ASN 101 HD22 0.33 -0.02 -0.01 -0.04 7.74 8.00 2bdiA1 ASP 102 H 0.05 0.13 -0.22 -0.55 8.40 7.81 2bdiA1 ASP 102 HA 0.06 0.12 0.45 -0.75 4.63 4.51 2bdiA1 ASP 102 HB2 0.22 0.30 0.04 -0.04 2.71 3.23 2bdiA1 ASP 102 HB3 0.13 -0.05 0.15 -0.04 2.70 2.88 2bdiA1 LEU 103 H -0.31 0.49 -0.12 -0.55 8.37 7.88 2bdiA1 LEU 103 HA -0.09 0.30 1.09 -0.75 4.35 4.90 2bdiA1 LEU 103 HB2 -0.05 0.05 0.06 -0.04 1.64 1.65 2bdiA1 LEU 103 HB3 -0.21 -0.06 -0.11 -0.04 1.64 1.22 2bdiA1 LEU 103 HG -0.50 0.02 -0.15 -0.04 1.64 0.96 2bdiA1 LEU 103 HD13 -0.22 -0.00 -0.10 -0.04 0.93 0.56 2bdiA1 LEU 103 HD23 -1.28 0.03 -0.11 -0.04 0.89 -0.51 2bdiA1 MET 104 H 0.03 0.76 0.26 -0.55 8.47 8.98 2bdiA1 MET 104 HA 0.24 0.23 0.76 -0.75 4.52 4.99 2bdiA1 MET 104 HB2 0.07 -0.02 -0.13 -0.04 2.15 2.02 2bdiA1 MET 104 HB3 0.03 -0.07 -0.58 -0.04 2.03 1.37 2bdiA1 MET 104 HG2 0.10 -0.02 -0.79 -0.04 2.63 1.88 2bdiA1 MET 104 HG3 0.23 0.01 -0.52 -0.04 2.56 2.25 2bdiA1 MET 104 HE3 -0.00 0.07 -0.46 -0.04 2.10 1.67 2bdiA1 LEU 105 H 0.35 0.53 0.19 -0.55 8.37 8.89 2bdiA1 LEU 105 HA 0.15 0.16 0.86 -0.75 4.35 4.76 2bdiA1 LEU 105 HB2 -0.09 0.04 0.12 -0.04 1.64 1.67 2bdiA1 LEU 105 HB3 -0.08 0.05 -0.10 -0.04 1.64 1.47 2bdiA1 LEU 105 HG 0.10 -0.10 -0.11 -0.04 1.64 1.48 2bdiA1 LEU 105 HD13 -0.79 0.00 -0.00 -0.04 0.93 0.10 2bdiA1 LEU 105 HD23 -0.09 0.01 -0.10 -0.04 0.89 0.66 2bdiA1 ILE 106 H 0.18 0.86 0.28 -0.55 8.25 9.01 2bdiA1 ILE 106 HA 0.14 0.17 0.92 -0.75 4.18 4.66 2bdiA1 ILE 106 HB -0.06 -0.05 0.08 -0.04 1.89 1.82 2bdiA1 ILE 106 HG12 -0.31 0.00 -0.27 -0.04 1.49 0.87 2bdiA1 ILE 106 HG13 -0.15 0.05 -0.29 -0.04 1.21 0.77 2bdiA1 ILE 106 HG23 -0.10 -0.01 -0.43 -0.04 0.93 0.35 2bdiA1 ILE 106 HD13 -1.01 -0.01 -0.27 -0.04 0.88 -0.45 2bdiA1 LYS 107 H 0.00 0.78 0.26 -0.55 8.42 8.91 2bdiA1 LYS 107 HA -0.97 0.22 0.85 -0.75 4.32 3.67 2bdiA1 LYS 107 HB2 -1.49 -0.01 0.05 -0.04 1.87 0.37 2bdiA1 LYS 107 HB3 -0.43 -0.10 0.18 -0.04 1.79 1.40 2bdiA1 LYS 107 HG2 -0.60 0.09 -0.12 -0.04 1.46 0.79 2bdiA1 LYS 107 HG3 -1.65 0.16 0.14 -0.04 1.46 0.07 2bdiA1 LYS 107 HD2 -0.88 0.04 0.01 -0.04 1.69 0.81 2bdiA1 LYS 107 HD3 -0.36 -0.09 0.01 -0.04 1.68 1.21 2bdiA1 LYS 107 HE2 -0.27 -0.02 0.03 -0.04 2.99 2.69 2bdiA1 LYS 107 HE3 -0.50 0.00 0.04 -0.04 2.99 2.50 2bdiA1 LEU 108 H -0.37 0.48 0.08 -0.55 8.37 8.01 2bdiA1 LEU 108 HA -0.09 -0.01 0.44 -0.75 4.35 3.93 2bdiA1 LEU 108 HB2 -0.13 -0.01 -0.12 -0.04 1.64 1.34 2bdiA1 LEU 108 HB3 -0.06 0.03 -0.08 -0.04 1.64 1.48 2bdiA1 LEU 108 HG -0.05 0.01 -0.30 -0.04 1.64 1.26 2bdiA1 LEU 108 HD13 0.01 -0.05 -0.16 -0.04 0.93 0.69 2bdiA1 LEU 108 HD23 -0.01 -0.01 -0.21 -0.04 0.89 0.61 2bdiA1 ASP 109 H -0.06 0.60 0.41 -0.55 8.40 8.80 2bdiA1 ASP 109 HA -0.09 0.02 0.38 -0.75 4.63 4.19 2bdiA1 ASP 109 HB2 -0.04 0.01 0.27 -0.04 2.71 2.91 2bdiA1 ASP 109 HB3 -0.04 -0.02 0.04 -0.04 2.70 2.64 2bdiA1 GLU 110 H -0.05 0.11 0.03 -0.55 8.60 8.15 2bdiA1 GLU 110 HA -0.05 0.15 0.91 -0.75 4.29 4.54 2bdiA1 GLU 110 HB2 -0.03 -0.00 0.00 -0.04 2.09 2.02 2bdiA1 GLU 110 HB3 -0.03 -0.08 0.14 -0.04 1.99 1.98 2bdiA1 GLU 110 HG2 -0.02 0.22 -0.36 -0.04 2.34 2.14 2bdiA1 GLU 110 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.25 2bdiA1 SER 111 H -0.04 0.12 0.08 -0.55 8.46 8.07 2bdiA1 SER 111 HA -0.02 0.06 0.40 -0.75 4.49 4.17 2bdiA1 SER 111 HB2 0.01 -0.01 0.03 -0.04 3.95 3.94 2bdiA1 SER 111 HB3 -0.01 -0.05 0.09 -0.04 3.93 3.93 2bdiA1 VAL 112 H 0.02 0.57 0.25 -0.55 8.24 8.53 2bdiA1 VAL 112 HA 0.00 0.14 0.68 -0.75 4.13 4.20 2bdiA1 VAL 112 HB 0.01 -0.03 0.02 -0.04 2.12 2.08 2bdiA1 VAL 112 HG13 0.01 0.01 0.00 -0.04 0.97 0.94 2bdiA1 VAL 112 HG23 0.03 0.08 0.02 -0.04 0.95 1.04 2bdiA1 SER 113 H 0.00 0.18 0.13 -0.55 8.46 8.22 2bdiA1 SER 113 HA -0.00 0.14 0.88 -0.75 4.49 4.75 2bdiA1 SER 113 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 2bdiA1 SER 113 HB3 -0.00 0.04 -0.06 -0.04 3.93 3.86 2bdiA1 GLU 114 H -0.00 0.12 0.12 -0.55 8.60 8.29 2bdiA1 GLU 114 HA 0.01 0.21 0.43 -0.75 4.29 4.19 2bdiA1 GLU 114 HB2 0.00 -0.06 0.23 -0.04 2.09 2.22 2bdiA1 GLU 114 HB3 0.01 0.07 0.14 -0.04 1.99 2.17 2bdiA1 GLU 114 HG2 0.03 0.01 0.07 -0.04 2.34 2.40 2bdiA1 GLU 114 HG3 -0.00 -0.00 0.10 -0.04 2.34 2.40 2bdiA1 SER 115 H -0.00 0.18 0.36 -0.55 8.46 8.46 2bdiA1 SER 115 HA -0.01 0.19 0.88 -0.75 4.49 4.79 2bdiA1 SER 115 HB2 -0.02 -0.04 0.23 -0.04 3.95 4.07 2bdiA1 SER 115 HB3 -0.01 0.24 0.21 -0.04 3.93 4.34 2bdiA1 ASP 116 H -0.04 0.12 0.19 -0.55 8.40 8.13 2bdiA1 ASP 116 HA -0.03 0.15 0.48 -0.75 4.63 4.47 2bdiA1 ASP 116 HB2 -0.05 -0.02 0.18 -0.04 2.71 2.78 2bdiA1 ASP 116 HB3 -0.09 0.00 0.06 -0.04 2.70 2.63 2bdiA1 THR 117 H -0.07 0.03 -0.01 -0.55 8.28 7.67 2bdiA1 THR 117 HA -0.06 0.32 0.88 -0.75 4.39 4.78 2bdiA1 THR 117 HB 0.08 0.05 0.15 -0.04 4.32 4.56 2bdiA1 THR 117 HG23 -0.54 -0.01 -0.07 -0.04 1.22 0.57 2bdiA1 ILE 118 H -0.02 0.11 -0.59 -0.55 8.25 7.20 2bdiA1 ILE 118 HA -0.01 0.35 0.97 -0.75 4.18 4.74 2bdiA1 ILE 118 HB 0.01 -0.18 0.16 -0.04 1.89 1.83 2bdiA1 ILE 118 HG12 0.03 0.01 -0.05 -0.04 1.49 1.43 2bdiA1 ILE 118 HG13 0.01 -0.13 -0.53 -0.04 1.21 0.52 2bdiA1 ILE 118 HG23 0.03 0.01 -0.12 -0.04 0.93 0.82 2bdiA1 ILE 118 HD13 0.02 0.03 -0.19 -0.04 0.88 0.70 2bdiA1 ARG 119 H -0.01 0.22 -0.08 -0.55 8.46 8.04 2bdiA1 ARG 119 HA 0.05 0.10 0.87 -0.75 4.34 4.60 2bdiA1 ARG 119 HB2 0.03 0.09 -0.22 -0.04 1.90 1.75 2bdiA1 ARG 119 HB3 0.09 -0.05 -0.11 -0.04 1.80 1.68 2bdiA1 ARG 119 HG2 0.12 0.23 -0.04 -0.04 1.67 1.94 2bdiA1 ARG 119 HG3 0.05 -0.06 0.06 -0.04 1.67 1.69 2bdiA1 ARG 119 HD2 0.05 -0.04 -0.02 -0.04 3.22 3.17 2bdiA1 ARG 119 HD3 0.04 0.04 -0.05 -0.04 3.22 3.21 2bdiA1 SER 120 H 0.09 0.07 0.07 -0.55 8.46 8.14 2bdiA1 SER 120 HA 0.22 0.22 0.76 -0.75 4.49 4.93 2bdiA1 SER 120 HB2 0.13 0.10 -0.27 -0.04 3.95 3.86 2bdiA1 SER 120 HB3 0.09 -0.08 -0.18 -0.04 3.93 3.71 2bdiA1 ILE 121 H 0.14 0.47 0.29 -0.55 8.25 8.60 2bdiA1 ILE 121 HA -0.03 0.17 0.88 -0.75 4.18 4.45 2bdiA1 ILE 121 HB -0.40 -0.00 -0.10 -0.04 1.89 1.35 2bdiA1 ILE 121 HG12 -0.41 0.07 -0.11 -0.04 1.49 1.00 2bdiA1 ILE 121 HG13 -0.41 -0.05 0.17 -0.04 1.21 0.88 2bdiA1 ILE 121 HG23 -0.32 -0.00 -0.09 -0.04 0.93 0.48 2bdiA1 ILE 121 HD13 -1.43 -0.01 -0.21 -0.04 0.88 -0.81 2bdiA1 SER 122 H -0.20 0.18 0.17 -0.55 8.46 8.05 2bdiA1 SER 122 HA -0.02 0.25 0.96 -0.75 4.49 4.93 2bdiA1 SER 122 HB2 0.03 0.06 -0.02 -0.04 3.95 3.98 2bdiA1 SER 122 HB3 -0.02 0.04 0.04 -0.04 3.93 3.95 2bdiA1 ILE 123 H 0.04 0.17 0.17 -0.55 8.25 8.08 2bdiA1 ILE 123 HA 0.03 0.11 0.61 -0.75 4.18 4.17 2bdiA1 ILE 123 HB 0.05 -0.03 0.10 -0.04 1.89 1.97 2bdiA1 ILE 123 HG12 0.04 -0.00 -0.08 -0.04 1.49 1.41 2bdiA1 ILE 123 HG13 0.02 -0.02 -0.04 -0.04 1.21 1.14 2bdiA1 ILE 123 HG23 0.07 0.06 -0.18 -0.04 0.93 0.84 2bdiA1 ILE 123 HD13 0.05 0.00 -0.02 -0.04 0.88 0.87 2bdiA1 ALA 124 H 0.05 0.74 0.25 -0.55 8.40 8.90 2bdiA1 ALA 124 HA -0.09 -0.03 0.44 -0.75 4.34 3.91 2bdiA1 ALA 124 HB3 -0.10 -0.01 0.06 -0.04 1.41 1.31 2bdiA1 SER 125 H -0.17 0.05 0.22 -0.55 8.46 8.01 2bdiA1 SER 125 HA -0.04 0.21 0.87 -0.75 4.49 4.78 2bdiA1 SER 125 HB2 -0.03 -0.01 0.13 -0.04 3.95 3.99 2bdiA1 SER 125 HB3 -0.03 0.04 0.09 -0.04 3.93 3.99 2bdiA1 GLN 127 H -0.19 -0.06 0.05 -0.55 8.47 7.73 2bdiA1 GLN 127 HA -0.10 0.17 0.79 -0.75 4.36 4.46 2bdiA1 GLN 127 HB2 -0.19 -0.07 0.10 -0.04 2.15 1.95 2bdiA1 GLN 127 HB3 -0.16 0.06 -0.06 -0.04 2.02 1.81 2bdiA1 GLN 127 HG2 -0.10 -0.01 0.10 -0.04 2.40 2.36 2bdiA1 GLN 127 HG3 -0.10 0.01 0.02 -0.04 2.39 2.27 2bdiA1 GLN 127 HE21 -0.07 -0.00 0.00 -0.04 6.97 6.85 2bdiA1 GLN 127 HE22 -0.07 0.00 0.00 -0.04 7.69 7.59 2bdiA1 CYS 128 H -0.11 0.10 0.09 -0.55 8.50 8.03 2bdiA1 CYS 128 HA -0.18 0.27 1.00 -0.75 4.58 4.91 2bdiA1 CYS 128 HB2 -0.10 -0.03 0.03 -0.04 2.97 2.83 2bdiA1 CYS 128 HB3 -0.14 0.04 0.01 -0.04 2.97 2.83 2bdiA1 PRO 129 HA -0.26 -0.01 0.18 -0.51 4.44 3.85 2bdiA1 PRO 129 HB2 -0.33 -0.01 -0.05 -0.04 2.28 1.85 2bdiA1 PRO 129 HB3 -0.53 0.02 -0.02 -0.04 2.02 1.46 2bdiA1 PRO 129 HG2 -1.84 0.03 -0.05 -0.04 2.03 0.14 2bdiA1 PRO 129 HG3 -1.06 0.05 0.01 -0.04 2.03 1.00 2bdiA1 PRO 129 HD2 -0.28 0.10 0.04 -0.04 3.68 3.49 2bdiA1 PRO 129 HD3 -0.36 0.11 0.16 -0.04 3.65 3.53 2bdiA1 THR 130 H -0.11 0.13 0.13 -0.55 8.28 7.87 2bdiA1 THR 130 HA -0.06 0.18 0.98 -0.75 4.39 4.73 2bdiA1 THR 130 HB -0.05 0.01 0.08 -0.04 4.32 4.32 2bdiA1 THR 130 HG23 -0.08 0.02 -0.05 -0.04 1.22 1.07 2bdiA1 ALA 132 H -0.03 0.13 0.07 -0.55 8.40 8.03 2bdiA1 ALA 132 HA 0.01 0.07 0.06 -0.75 4.34 3.72 2bdiA1 ALA 132 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.35 2bdiA1 GLY 133 H 0.01 0.85 0.20 -0.55 8.43 8.94 2bdiA1 GLY 133 HA2 0.01 -0.01 0.40 -0.51 4.01 3.89 2bdiA1 GLY 133 HA3 -0.00 0.13 0.66 -0.51 4.01 4.29 2bdiA1 ASN 134 H -0.01 0.38 -0.66 -0.55 8.53 7.69 2bdiA1 ASN 134 HA -0.01 0.02 0.46 -0.75 4.76 4.47 2bdiA1 ASN 134 HB2 -0.03 0.12 0.09 -0.04 2.88 3.01 2bdiA1 ASN 134 HB3 -0.04 -0.08 0.08 -0.04 2.79 2.71 2bdiA1 ASN 134 HD21 -0.03 0.00 -0.00 -0.04 7.03 6.96 2bdiA1 ASN 134 HD22 -0.03 0.01 0.00 -0.04 7.74 7.68 2bdiA1 SER 135 H -0.01 0.12 0.24 -0.55 8.46 8.27 2bdiA1 SER 135 HA 0.00 0.11 0.76 -0.75 4.49 4.60 2bdiA1 SER 135 HB2 0.00 0.03 0.04 -0.04 3.95 3.98 2bdiA1 SER 135 HB3 0.00 -0.04 0.16 -0.04 3.93 4.01 2bdiA1 CYS 136 H -0.01 0.77 0.40 -0.55 8.50 9.11 2bdiA1 CYS 136 HA -0.01 0.11 1.05 -0.75 4.58 4.98 2bdiA1 CYS 136 HB2 -0.05 -0.05 -0.10 -0.04 2.97 2.73 2bdiA1 CYS 136 HB3 -0.03 0.42 0.14 -0.04 2.97 3.45 2bdiA1 LEU 137 H -0.01 0.58 0.39 -0.55 8.37 8.79 2bdiA1 LEU 137 HA 0.01 0.43 1.31 -0.75 4.35 5.34 2bdiA1 LEU 137 HB2 0.03 -0.01 -0.08 -0.04 1.64 1.53 2bdiA1 LEU 137 HB3 0.04 -0.07 0.11 -0.04 1.64 1.68 2bdiA1 LEU 137 HG 0.04 0.12 -0.21 -0.04 1.64 1.55 2bdiA1 LEU 137 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 2bdiA1 LEU 137 HD23 0.10 -0.02 -0.12 -0.04 0.89 0.81 2bdiA1 VAL 138 H 0.01 0.67 0.42 -0.55 8.24 8.80 2bdiA1 VAL 138 HA 0.04 0.39 0.97 -0.75 4.13 4.78 2bdiA1 VAL 138 HB 0.02 0.04 0.03 -0.04 2.12 2.17 2bdiA1 VAL 138 HG13 0.04 -0.04 -0.21 -0.04 0.97 0.73 2bdiA1 VAL 138 HG23 0.12 -0.01 -0.22 -0.04 0.95 0.80 2bdiA1 SER 139 H 0.04 0.41 0.29 -0.55 8.46 8.66 2bdiA1 SER 139 HA -0.07 0.26 0.91 -0.75 4.49 4.83 2bdiA1 SER 139 HB2 -0.21 0.05 0.07 -0.04 3.95 3.83 2bdiA1 SER 139 HB3 -0.04 -0.09 -0.03 -0.04 3.93 3.73 2bdiA1 GLY 140 H -0.26 0.49 0.34 -0.55 8.43 8.45 2bdiA1 GLY 140 HA2 -0.30 0.05 0.46 -0.51 4.01 3.71 2bdiA1 GLY 140 HA3 -0.05 0.06 0.42 -0.51 4.01 3.94 2bdiA1 TRP 141 H 0.33 0.23 0.09 -0.55 7.97 8.06 2bdiA1 TRP 141 HA -0.03 0.21 0.78 -0.75 4.62 4.82 2bdiA1 TRP 141 HB2 -0.03 0.02 0.04 -0.04 3.23 3.22 2bdiA1 TRP 141 HB3 -0.03 0.06 0.11 -0.04 3.23 3.33 2bdiA1 TRP 141 HD1 -0.08 0.12 -0.45 -0.04 7.22 6.77 2bdiA1 TRP 141 HE1 -0.16 0.16 -0.31 -0.04 10.20 9.85 2bdiA1 TRP 141 HE3 -0.04 0.07 0.02 -0.04 7.59 7.59 2bdiA1 TRP 141 HZ2 -0.09 -0.05 -0.46 -0.04 7.44 6.80 2bdiA1 TRP 141 HZ3 -0.04 0.06 -0.22 -0.04 7.13 6.89 2bdiA1 TRP 141 HH2 -0.05 0.07 -0.26 -0.04 7.19 6.91 2bdiA1 GLY 142 H 0.09 -0.08 -0.51 -0.55 8.43 7.38 2bdiA1 GLY 142 HA2 0.11 0.01 0.28 -0.51 4.01 3.90 2bdiA1 GLY 142 HA3 0.08 -0.06 -0.16 -0.51 4.01 3.36 2bdiA1 LEU 143 H 0.07 0.48 0.10 -0.55 8.37 8.47 2bdiA1 LEU 143 HA 0.05 0.05 0.14 -0.75 4.35 3.84 2bdiA1 LEU 143 HB2 0.05 -0.12 -0.01 -0.04 1.64 1.51 2bdiA1 LEU 143 HB3 0.04 0.02 -0.15 -0.04 1.64 1.50 2bdiA1 LEU 143 HG 0.05 0.01 -0.21 -0.04 1.64 1.44 2bdiA1 LEU 143 HD13 0.06 -0.03 0.01 -0.04 0.93 0.92 2bdiA1 LEU 143 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.82 2bdiA1 LEU 144 H 0.03 0.38 0.20 -0.55 8.37 8.43 2bdiA1 LEU 144 HA 0.02 0.62 0.78 -0.75 4.35 5.02 2bdiA1 LEU 144 HB2 0.02 -0.20 0.10 -0.04 1.64 1.53 2bdiA1 LEU 144 HB3 0.02 -0.19 0.19 -0.04 1.64 1.62 2bdiA1 LEU 144 HG 0.03 0.23 0.02 -0.04 1.64 1.89 2bdiA1 LEU 144 HD13 0.02 -0.06 -0.11 -0.04 0.93 0.73 2bdiA1 LEU 144 HD23 0.01 0.06 -0.03 -0.04 0.89 0.89 2bdiA1 ALA 145 H 0.02 0.13 0.26 -0.55 8.40 8.26 2bdiA1 ALA 145 HA 0.02 0.14 0.36 -0.75 4.34 4.10 2bdiA1 ALA 145 HB3 0.01 -0.01 0.17 -0.04 1.41 1.54 2bdiA1 ASN 146 H 0.02 0.01 -0.39 -0.55 8.53 7.62 2bdiA1 ASN 146 HA 0.02 0.18 0.59 -0.75 4.76 4.79 2bdiA1 ASN 146 HB2 0.02 0.04 0.10 -0.04 2.88 3.00 2bdiA1 ASN 146 HB3 0.01 0.01 0.05 -0.04 2.79 2.82 2bdiA1 ASN 146 HD21 0.02 0.04 -0.02 -0.04 7.03 7.02 2bdiA1 ASN 146 HD22 0.01 0.02 -0.00 -0.04 7.74 7.73 2bdiA1 GLY 147 H 0.02 0.80 -0.31 -0.55 8.43 8.39 2bdiA1 GLY 147 HA2 0.03 0.03 0.25 -0.51 4.01 3.81 2bdiA1 GLY 147 HA3 0.02 0.06 0.45 -0.51 4.01 4.03 2bdiA1 ARG 150 H 0.03 -0.03 -0.24 -0.55 8.46 7.65 2bdiA1 ARG 150 HA 0.03 0.21 0.90 -0.75 4.34 4.73 2bdiA1 ARG 150 HB2 0.02 -0.03 -0.18 -0.04 1.90 1.67 2bdiA1 ARG 150 HB3 0.03 0.03 -0.18 -0.04 1.80 1.64 2bdiA1 ARG 150 HG2 0.02 0.05 -0.06 -0.04 1.67 1.64 2bdiA1 ARG 150 HG3 0.02 -0.03 -0.04 -0.04 1.67 1.58 2bdiA1 ARG 150 HD2 0.02 0.09 0.04 -0.04 3.22 3.34 2bdiA1 ARG 150 HD3 0.03 -0.46 0.28 -0.04 3.22 3.03 2bdiA1 MET 151 H 0.04 0.11 0.14 -0.55 8.47 8.21 2bdiA1 MET 151 HA 0.06 0.23 0.50 -0.75 4.52 4.56 2bdiA1 MET 151 HB2 0.04 -0.10 0.12 -0.04 2.15 2.17 2bdiA1 MET 151 HB3 0.07 0.18 0.04 -0.04 2.03 2.27 2bdiA1 MET 151 HG2 0.04 -0.09 0.01 -0.04 2.63 2.56 2bdiA1 MET 151 HG3 0.05 -0.03 0.03 -0.04 2.56 2.56 2bdiA1 MET 151 HE3 0.08 -0.03 0.01 -0.04 2.10 2.11 2bdiA1 PRO 152 HA 0.04 -0.00 0.54 -0.51 4.44 4.51 2bdiA1 PRO 152 HB2 0.03 0.06 0.06 -0.04 2.28 2.39 2bdiA1 PRO 152 HB3 0.02 -0.03 0.06 -0.04 2.02 2.04 2bdiA1 PRO 152 HG2 0.18 -0.05 -0.01 -0.04 2.03 2.11 2bdiA1 PRO 152 HG3 0.04 0.12 -0.00 -0.04 2.03 2.14 2bdiA1 PRO 152 HD2 0.11 0.30 0.08 -0.04 3.68 4.13 2bdiA1 PRO 152 HD3 0.06 0.26 0.11 -0.04 3.65 4.03 2bdiA1 THR 153 H 0.04 0.05 0.19 -0.55 8.28 8.01 2bdiA1 THR 153 HA 0.06 0.15 0.72 -0.75 4.39 4.57 2bdiA1 THR 153 HB 0.04 -0.03 0.05 -0.04 4.32 4.34 2bdiA1 THR 153 HG23 0.03 0.01 0.02 -0.04 1.22 1.24 2bdiA1 VAL 154 H 0.02 0.03 0.07 -0.55 8.24 7.81 2bdiA1 VAL 154 HA 0.04 0.35 1.06 -0.75 4.13 4.83 2bdiA1 VAL 154 HB -0.85 0.03 0.10 -0.04 2.12 1.36 2bdiA1 VAL 154 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.72 2bdiA1 VAL 154 HG23 -0.04 -0.02 -0.04 -0.04 0.95 0.80 2bdiA1 LEU 155 H -0.53 0.31 0.20 -0.55 8.37 7.81 2bdiA1 LEU 155 HA -1.36 0.06 0.24 -0.75 4.35 2.53 2bdiA1 LEU 155 HB2 -0.92 0.04 0.02 -0.04 1.64 0.74 2bdiA1 LEU 155 HB3 -0.44 -0.08 0.11 -0.04 1.64 1.19 2bdiA1 LEU 155 HG -0.47 0.07 -0.25 -0.04 1.64 0.94 2bdiA1 LEU 155 HD13 -1.46 0.00 -0.14 -0.04 0.93 -0.70 2bdiA1 LEU 155 HD23 -0.40 -0.01 -0.07 -0.04 0.89 0.37 2bdiA1 GLN 156 H -0.44 0.51 0.29 -0.55 8.47 8.28 2bdiA1 GLN 156 HA -0.13 0.15 0.75 -0.75 4.36 4.37 2bdiA1 GLN 156 HB2 -0.12 0.19 0.16 -0.04 2.15 2.35 2bdiA1 GLN 156 HB3 -0.07 -0.08 -0.03 -0.04 2.02 1.80 2bdiA1 GLN 156 HG2 -0.10 0.13 0.03 -0.04 2.40 2.42 2bdiA1 GLN 156 HG3 -0.04 0.08 -0.05 -0.04 2.39 2.34 2bdiA1 GLN 156 HE21 -0.06 -0.18 -0.22 -0.04 6.97 6.48 2bdiA1 GLN 156 HE22 -0.13 0.26 -0.67 -0.04 7.69 7.11 2bdiA1 CYS 157 H -0.06 0.60 0.33 -0.55 8.50 8.82 2bdiA1 CYS 157 HA -0.04 0.26 0.95 -0.75 4.58 4.99 2bdiA1 CYS 157 HB2 -0.04 0.08 0.02 -0.04 2.97 2.99 2bdiA1 CYS 157 HB3 -0.01 -0.03 -0.07 -0.04 2.97 2.82 2bdiA1 VAL 158 H -0.00 0.53 0.35 -0.55 8.24 8.58 2bdiA1 VAL 158 HA 0.00 0.08 0.55 -0.75 4.13 4.01 2bdiA1 VAL 158 HB 0.00 -0.01 -0.26 -0.04 2.12 1.81 2bdiA1 VAL 158 HG13 0.03 0.01 -0.35 -0.04 0.97 0.62 2bdiA1 VAL 158 HG23 0.01 0.06 0.06 -0.04 0.95 1.04 2bdiA1 ASN 159 H 0.01 0.20 0.18 -0.55 8.53 8.38 2bdiA1 ASN 159 HA 0.01 0.43 1.34 -0.75 4.76 5.78 2bdiA1 ASN 159 HB2 0.01 -0.04 0.12 -0.04 2.88 2.92 2bdiA1 ASN 159 HB3 0.01 -0.01 -0.00 -0.04 2.79 2.74 2bdiA1 ASN 159 HD21 0.01 -0.05 -0.18 -0.04 7.03 6.77 2bdiA1 ASN 159 HD22 0.01 0.04 -0.23 -0.04 7.74 7.51 2bdiA1 VAL 160 H -0.00 0.78 0.34 -0.55 8.24 8.81 2bdiA1 VAL 160 HA 0.02 0.12 0.81 -0.75 4.13 4.33 2bdiA1 VAL 160 HB 0.04 -0.06 -0.18 -0.04 2.12 1.87 2bdiA1 VAL 160 HG13 0.05 -0.00 -0.48 -0.04 0.97 0.50 2bdiA1 VAL 160 HG23 -0.03 0.01 -0.28 -0.04 0.95 0.61 2bdiA1 SER 161 H 0.03 0.09 0.18 -0.55 8.46 8.20 2bdiA1 SER 161 HA 0.01 0.31 1.14 -0.75 4.49 5.20 2bdiA1 SER 161 HB2 0.02 -0.08 0.01 -0.04 3.95 3.86 2bdiA1 SER 161 HB3 0.01 0.18 -0.23 -0.04 3.93 3.85 2bdiA1 VAL 162 H 0.02 0.70 0.20 -0.55 8.24 8.61 2bdiA1 VAL 162 HA 0.12 0.19 0.48 -0.75 4.13 4.16 2bdiA1 VAL 162 HB 0.01 -0.03 0.14 -0.04 2.12 2.20 2bdiA1 VAL 162 HG13 0.07 -0.01 -0.28 -0.04 0.97 0.71 2bdiA1 VAL 162 HG23 0.01 0.02 -0.00 -0.04 0.95 0.94 2bdiA1 VAL 163 H 0.12 0.61 0.19 -0.55 8.24 8.62 2bdiA1 VAL 163 HA 0.04 0.09 0.80 -0.75 4.13 4.31 2bdiA1 VAL 163 HB 0.08 -0.04 -0.11 -0.04 2.12 2.01 2bdiA1 VAL 163 HG13 0.04 0.03 -0.13 -0.04 0.97 0.87 2bdiA1 VAL 163 HG23 0.06 0.01 -0.15 -0.04 0.95 0.84 2bdiA1 SER 164 H 0.02 0.13 0.11 -0.55 8.46 8.17 2bdiA1 SER 164 HA 0.01 0.11 0.23 -0.75 4.49 4.08 2bdiA1 SER 164 HB2 -0.01 -0.04 0.08 -0.04 3.95 3.94 2bdiA1 SER 164 HB3 0.00 0.10 0.11 -0.04 3.93 4.10 2bdiA1 GLU 165 H -0.00 0.17 0.17 -0.55 8.60 8.40 2bdiA1 GLU 165 HA -0.04 0.11 0.28 -0.75 4.29 3.89 2bdiA1 GLU 165 HB2 0.00 0.07 0.16 -0.04 2.09 2.28 2bdiA1 GLU 165 HB3 -0.03 -0.04 0.11 -0.04 1.99 1.99 2bdiA1 GLU 165 HG2 -0.10 -0.01 -0.13 -0.04 2.34 2.05 2bdiA1 GLU 165 HG3 0.01 0.05 0.04 -0.04 2.34 2.40 2bdiA1 GLU 166 H -0.04 0.06 -0.15 -0.55 8.60 7.92 2bdiA1 GLU 166 HA -0.07 0.11 0.38 -0.75 4.29 3.95 2bdiA1 GLU 166 HB2 -0.03 0.04 0.09 -0.04 2.09 2.15 2bdiA1 GLU 166 HB3 -0.03 -0.11 0.09 -0.04 1.99 1.90 2bdiA1 GLU 166 HG2 -0.03 0.04 -0.37 -0.04 2.34 1.94 2bdiA1 GLU 166 HG3 -0.03 0.03 -0.04 -0.04 2.34 2.26 2bdiA1 VAL 167 H -0.02 0.02 -0.17 -0.55 8.24 7.52 2bdiA1 VAL 167 HA -0.02 0.05 0.23 -0.75 4.13 3.64 2bdiA1 VAL 167 HB 0.01 -0.01 0.05 -0.04 2.12 2.12 2bdiA1 VAL 167 HG13 0.02 0.03 -0.14 -0.04 0.97 0.83 2bdiA1 VAL 167 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.94 2bdiA1 CYS 168 H -0.04 0.52 -0.41 -0.55 8.50 8.02 2bdiA1 CYS 168 HA 0.10 0.04 0.25 -0.75 4.58 4.22 2bdiA1 CYS 168 HB2 0.03 -0.01 -0.07 -0.04 2.97 2.87 2bdiA1 CYS 168 HB3 -0.17 0.06 0.07 -0.04 2.97 2.89 2bdiA1 SER 169 H -0.36 0.75 0.04 -0.55 8.46 8.35 2bdiA1 SER 169 HA -0.44 -0.01 -0.02 -0.75 4.49 3.27 2bdiA1 SER 169 HB2 -0.21 -0.01 -0.01 -0.04 3.95 3.68 2bdiA1 SER 169 HB3 -1.07 -0.03 0.02 -0.04 3.93 2.81 2bdiA1 LYS 170 H -0.07 0.51 -0.32 -0.55 8.42 7.99 2bdiA1 LYS 170 HA 0.00 0.05 0.56 -0.75 4.32 4.17 2bdiA1 LYS 170 HB2 -0.02 0.05 0.10 -0.04 1.87 1.96 2bdiA1 LYS 170 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 2bdiA1 LYS 170 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.38 2bdiA1 LYS 170 HG3 -0.04 0.01 -0.00 -0.04 1.46 1.40 2bdiA1 LYS 170 HD2 -0.02 -0.05 -0.09 -0.04 1.69 1.50 2bdiA1 LYS 170 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.61 2bdiA1 LYS 170 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 2bdiA1 LYS 170 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2bdiA1 LEU 171 H 0.01 0.77 0.06 -0.55 8.37 8.65 2bdiA1 LEU 171 HA -0.06 -0.02 0.36 -0.75 4.35 3.88 2bdiA1 LEU 171 HB2 0.05 0.21 0.22 -0.04 1.64 2.07 2bdiA1 LEU 171 HB3 -0.15 -0.05 -0.06 -0.04 1.64 1.34 2bdiA1 LEU 171 HG -0.03 -0.09 0.08 -0.04 1.64 1.56 2bdiA1 LEU 171 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 2bdiA1 LEU 171 HD23 -0.13 -0.00 0.11 -0.04 0.89 0.83 2bdiA1 TYR 172 H 0.17 0.37 -0.55 -0.55 8.29 7.73 2bdiA1 TYR 172 HA 0.09 0.24 0.94 -0.75 4.56 5.07 2bdiA1 TYR 172 HB2 0.15 0.10 -0.14 -0.04 3.06 3.12 2bdiA1 TYR 172 HB3 0.22 -0.14 -0.05 -0.04 2.98 2.96 2bdiA1 TYR 172 HD2 0.14 -0.00 -0.12 -0.04 7.15 7.13 2bdiA1 TYR 172 HE2 0.11 -0.03 -0.14 -0.04 6.85 6.75 2bdiA1 ASP 173 H 0.11 0.35 -0.14 -0.55 8.40 8.17 2bdiA1 ASP 173 HA 0.15 -0.08 0.56 -0.75 4.63 4.51 2bdiA1 ASP 173 HB2 0.06 0.28 0.32 -0.04 2.71 3.33 2bdiA1 ASP 173 HB3 0.05 0.05 0.15 -0.04 2.70 2.90 2bdiA1 PRO 174 HA 0.10 0.04 0.41 -0.51 4.44 4.48 2bdiA1 PRO 174 HB2 0.04 0.01 0.11 -0.04 2.28 2.41 2bdiA1 PRO 174 HB3 0.04 -0.00 0.08 -0.04 2.02 2.10 2bdiA1 PRO 174 HG2 0.03 0.03 -0.22 -0.04 2.03 1.83 2bdiA1 PRO 174 HG3 0.02 -0.00 0.02 -0.04 2.03 2.03 2bdiA1 PRO 174 HD2 0.05 0.05 0.16 -0.04 3.68 3.90 2bdiA1 PRO 174 HD3 0.03 0.10 0.25 -0.04 3.65 4.00 2bdiA1 LEU 175 H 0.13 0.34 -0.14 -0.55 8.37 8.14 2bdiA1 LEU 175 HA 0.04 0.06 0.65 -0.75 4.35 4.34 2bdiA1 LEU 175 HB2 0.20 0.21 0.07 -0.04 1.64 2.08 2bdiA1 LEU 175 HB3 0.08 -0.07 -0.02 -0.04 1.64 1.59 2bdiA1 LEU 175 HG 0.03 -0.02 -0.04 -0.04 1.64 1.57 2bdiA1 LEU 175 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.77 2bdiA1 LEU 175 HD23 -0.06 0.02 -0.01 -0.04 0.89 0.80 2bdiA1 TYR 176 H 0.29 0.11 -0.32 -0.55 8.29 7.82 2bdiA1 TYR 176 HA 0.14 -0.01 0.16 -0.75 4.56 4.09 2bdiA1 TYR 176 HB2 0.16 0.01 -0.25 -0.04 3.06 2.95 2bdiA1 TYR 176 HB3 0.12 0.03 -0.12 -0.04 2.98 2.97 2bdiA1 TYR 176 HD2 0.04 -0.01 -0.27 -0.04 7.15 6.87 2bdiA1 TYR 176 HE2 0.03 0.00 -0.18 -0.04 6.85 6.66 2bdiA1 HIS 177 H -0.51 0.13 0.13 -0.55 8.41 7.61 2bdiA1 HIS 177 HA -0.32 0.26 0.85 -0.75 4.63 4.66 2bdiA1 HIS 177 HB2 -0.12 0.21 -0.16 -0.04 3.26 3.15 2bdiA1 HIS 177 HB3 -0.16 -0.11 -0.03 -0.04 3.20 2.86 2bdiA1 HIS 177 HD2 -0.07 0.08 0.10 -0.04 6.97 7.04 2bdiA1 HIS 177 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.68 2bdiA1 PRO 178 HA -0.22 0.13 0.38 -0.51 4.44 4.21 2bdiA1 PRO 178 HB2 -0.49 0.03 0.09 -0.04 2.28 1.87 2bdiA1 PRO 178 HB3 -0.19 0.03 0.17 -0.04 2.02 1.99 2bdiA1 PRO 178 HG2 -0.20 0.06 0.09 -0.04 2.03 1.93 2bdiA1 PRO 178 HG3 -0.10 0.04 0.05 -0.04 2.03 1.98 2bdiA1 PRO 178 HD2 -1.22 0.13 0.21 -0.04 3.68 2.75 2bdiA1 PRO 178 HD3 -0.25 0.20 0.19 -0.04 3.65 3.76 2bdiA1 SER 179 H -0.25 0.05 -0.73 -0.55 8.46 6.98 2bdiA1 SER 179 HA -0.01 0.20 0.65 -0.75 4.49 4.58 2bdiA1 SER 179 HB2 0.53 -0.06 0.20 -0.04 3.95 4.58 2bdiA1 SER 179 HB3 0.30 0.09 0.03 -0.04 3.93 4.31 2bdiA1 MET 180 H -0.09 0.43 -0.47 -0.55 8.47 7.80 2bdiA1 MET 180 HA 0.10 0.16 0.85 -0.75 4.52 4.87 2bdiA1 MET 180 HB2 -0.11 -0.03 0.05 -0.04 2.15 2.02 2bdiA1 MET 180 HB3 0.01 -0.00 -0.03 -0.04 2.03 1.97 2bdiA1 MET 180 HG2 -0.05 -0.14 -0.13 -0.04 2.63 2.26 2bdiA1 MET 180 HG3 -0.29 0.04 0.04 -0.04 2.56 2.31 2bdiA1 MET 180 HE3 0.07 0.03 -0.12 -0.04 2.10 2.04 2bdiA1 PHE 181 H -0.25 0.49 0.35 -0.55 8.34 8.38 2bdiA1 PHE 181 HA 0.16 0.07 0.39 -0.75 4.62 4.49 2bdiA1 PHE 181 HB2 0.06 -0.04 0.11 -0.04 3.15 3.24 2bdiA1 PHE 181 HB3 0.07 0.12 -0.01 -0.04 3.06 3.20 2bdiA1 PHE 181 HD2 0.04 0.04 -0.31 -0.04 7.28 7.01 2bdiA1 PHE 181 HE2 -0.04 0.07 -0.33 -0.04 7.38 7.04 2bdiA1 PHE 181 HZ -0.12 -0.06 -0.34 -0.04 7.32 6.76 2bdiA1 CYS 182 H 0.20 0.15 0.10 -0.55 8.50 8.40 2bdiA1 CYS 182 HA -0.08 0.49 1.04 -0.75 4.58 5.27 2bdiA1 CYS 182 HB2 0.08 -0.07 -0.03 -0.04 2.97 2.92 2bdiA1 CYS 182 HB3 0.07 0.03 -0.12 -0.04 2.97 2.92 2bdiA1 ALA 183 H 0.12 0.55 0.21 -0.55 8.40 8.73 2bdiA1 ALA 183 HA 0.10 0.17 0.75 -0.75 4.34 4.61 2bdiA1 ALA 183 HB3 0.02 -0.00 -0.36 -0.04 1.41 1.02 2bdiA1 GLY 184 H 0.06 0.76 0.21 -0.55 8.43 8.91 2bdiA1 GLY 184 HA2 0.05 -0.11 0.42 -0.51 4.01 3.86 2bdiA1 GLY 184 HA3 0.07 0.22 0.85 -0.51 4.01 4.64 2bdiA1 GLY 185 H 0.05 0.33 0.14 -0.55 8.43 8.41 2bdiA1 GLY 185 HA2 0.04 0.26 0.01 -0.51 4.01 3.81 2bdiA1 GLY 185 HA3 0.05 0.10 0.25 -0.51 4.01 3.90 2bdiA1 GLY 186 H 0.03 -0.02 -0.34 -0.55 8.43 7.56 2bdiA1 GLY 186 HA2 0.02 0.15 0.38 -0.51 4.01 4.04 2bdiA1 GLY 186 HA3 0.02 -0.02 0.29 -0.51 4.01 3.79 2bdiA1 GLN 186 H 0.01 0.16 0.18 -0.55 8.47 8.27 2bdiA1 GLN 186 HA 0.01 0.14 0.45 -0.75 4.36 4.21 2bdiA1 GLN 186 HB2 0.01 -0.00 0.16 -0.04 2.15 2.27 2bdiA1 GLN 186 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 2bdiA1 GLN 186 HG2 0.01 0.01 0.01 -0.04 2.40 2.39 2bdiA1 GLN 186 HG3 0.01 0.05 0.13 -0.04 2.39 2.53 2bdiA1 GLN 186 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 2bdiA1 GLN 186 HE22 0.01 0.02 0.05 -0.04 7.69 7.72 2bdiA1 ASP 186 H 0.01 -0.03 -0.20 -0.55 8.40 7.64 2bdiA1 ASP 186 HA 0.01 0.15 0.28 -0.75 4.63 4.31 2bdiA1 ASP 186 HB2 0.01 0.11 0.12 -0.04 2.71 2.91 2bdiA1 ASP 186 HB3 0.01 -0.02 0.08 -0.04 2.70 2.73 2bdiA1 GLN 187 H 0.02 0.19 -1.05 -0.55 8.47 7.08 2bdiA1 GLN 187 HA 0.02 0.05 0.05 -0.75 4.36 3.72 2bdiA1 GLN 187 HB2 0.01 0.05 -0.37 -0.04 2.15 1.79 2bdiA1 GLN 187 HB3 0.02 -0.05 0.20 -0.04 2.02 2.15 2bdiA1 GLN 187 HG2 0.02 0.63 0.14 -0.04 2.40 3.14 2bdiA1 GLN 187 HG3 0.01 -0.02 -0.07 -0.04 2.39 2.27 2bdiA1 GLN 187 HE21 0.01 -0.08 0.02 -0.04 6.97 6.87 2bdiA1 GLN 187 HE22 0.01 0.14 0.05 -0.04 7.69 7.85 2bdiA1 LYS 188 H 0.02 -0.12 -0.33 -0.55 8.42 7.44 2bdiA1 LYS 188 HA 0.02 0.45 0.78 -0.75 4.32 4.81 2bdiA1 LYS 188 HB2 0.02 -0.19 0.12 -0.04 1.87 1.78 2bdiA1 LYS 188 HB3 0.02 0.02 0.02 -0.04 1.79 1.82 2bdiA1 LYS 188 HG2 0.02 0.30 0.07 -0.04 1.46 1.81 2bdiA1 LYS 188 HG3 0.02 -0.08 -0.15 -0.04 1.46 1.20 2bdiA1 LYS 188 HD2 0.01 -0.13 0.07 -0.04 1.69 1.60 2bdiA1 LYS 188 HD3 0.01 -0.04 0.14 -0.04 1.68 1.75 2bdiA1 LYS 188 HE2 0.01 0.31 0.15 -0.04 2.99 3.42 2bdiA1 LYS 188 HE3 0.01 -0.06 0.06 -0.04 2.99 2.96 2bdiA1 ASP 189 H 0.03 0.54 0.25 -0.55 8.40 8.68 2bdiA1 ASP 189 HA 0.07 0.00 0.39 -0.75 4.63 4.35 2bdiA1 ASP 189 HB2 0.04 0.09 -0.26 -0.04 2.71 2.54 2bdiA1 ASP 189 HB3 0.03 -0.01 -0.16 -0.04 2.70 2.53 2bdiA1 SER 190 H 0.07 0.08 0.03 -0.55 8.46 8.09 2bdiA1 SER 190 HA 0.05 0.18 0.58 -0.75 4.49 4.55 2bdiA1 SER 190 HB2 -0.01 0.01 -0.19 -0.04 3.95 3.72 2bdiA1 SER 190 HB3 0.06 0.05 0.00 -0.04 3.93 4.01 2bdiA1 CYS 191 H 0.04 0.19 0.03 -0.55 8.50 8.21 2bdiA1 CYS 191 HA 0.03 0.06 0.42 -0.75 4.58 4.33 2bdiA1 CYS 191 HB2 0.03 0.17 -0.95 -0.04 2.97 2.18 2bdiA1 CYS 191 HB3 0.04 0.29 -0.37 -0.04 2.97 2.89 2bdiA1 ASN 192 H 0.05 0.17 0.07 -0.55 8.53 8.27 2bdiA1 ASN 192 HA 0.08 -0.02 0.39 -0.75 4.76 4.46 2bdiA1 ASN 192 HB2 0.06 0.00 0.13 -0.04 2.88 3.03 2bdiA1 ASN 192 HB3 0.07 0.07 0.04 -0.04 2.79 2.93 2bdiA1 ASN 192 HD21 0.05 0.03 0.02 -0.04 7.03 7.08 2bdiA1 ASN 192 HD22 0.06 0.03 0.04 -0.04 7.74 7.82 2bdiA1 GLY 193 H 0.12 0.11 0.26 -0.55 8.43 8.36 2bdiA1 GLY 193 HA2 0.12 0.15 0.26 -0.51 4.01 4.04 2bdiA1 GLY 193 HA3 0.10 0.18 0.80 -0.51 4.01 4.59 2bdiA1 ASP 194 H 0.09 0.44 0.06 -0.55 8.40 8.44 2bdiA1 ASP 194 HA 0.10 0.14 0.80 -0.75 4.63 4.91 2bdiA1 ASP 194 HB2 0.06 -0.01 0.04 -0.04 2.71 2.76 2bdiA1 ASP 194 HB3 0.06 -0.02 0.06 -0.04 2.70 2.76 2bdiA1 SER 195 H 0.10 -0.03 -0.06 -0.55 8.46 7.93 2bdiA1 SER 195 HA 0.09 0.14 0.30 -0.75 4.49 4.26 2bdiA1 SER 195 HB2 0.10 0.04 0.16 -0.04 3.95 4.22 2bdiA1 SER 195 HB3 -0.11 0.04 0.05 -0.04 3.93 3.87 2bdiA1 GLY 196 H 0.03 0.84 0.39 -0.55 8.43 9.15 2bdiA1 GLY 196 HA2 0.01 -0.10 0.40 -0.51 4.01 3.81 2bdiA1 GLY 196 HA3 -0.02 0.13 0.62 -0.51 4.01 4.22 2bdiA1 GLY 197 H 0.07 0.50 -0.35 -0.55 8.43 8.10 2bdiA1 GLY 197 HA2 0.10 0.04 0.45 -0.51 4.01 4.09 2bdiA1 GLY 197 HA3 0.09 0.14 0.39 -0.51 4.01 4.12 2bdiA1 PRO 198 HA 0.08 0.30 0.72 -0.51 4.44 5.03 2bdiA1 PRO 198 HB2 0.05 -0.04 -0.05 -0.04 2.28 2.19 2bdiA1 PRO 198 HB3 0.12 0.05 0.01 -0.04 2.02 2.16 2bdiA1 PRO 198 HG2 0.17 -0.08 0.14 -0.04 2.03 2.22 2bdiA1 PRO 198 HG3 0.33 0.03 0.05 -0.04 2.03 2.40 2bdiA1 PRO 198 HD2 0.08 0.36 0.37 -0.04 3.68 4.46 2bdiA1 PRO 198 HD3 0.14 0.19 0.23 -0.04 3.65 4.16 2bdiA1 LEU 199 H 0.03 0.37 0.24 -0.55 8.37 8.46 2bdiA1 LEU 199 HA -0.04 0.39 0.90 -0.75 4.35 4.85 2bdiA1 LEU 199 HB2 -0.21 0.04 -0.25 -0.04 1.64 1.18 2bdiA1 LEU 199 HB3 -0.01 -0.23 0.11 -0.04 1.64 1.46 2bdiA1 LEU 199 HG -0.10 0.00 -0.33 -0.04 1.64 1.17 2bdiA1 LEU 199 HD13 -0.36 0.05 -0.30 -0.04 0.93 0.28 2bdiA1 LEU 199 HD23 -0.42 -0.02 -0.27 -0.04 0.89 0.14 2bdiA1 ILE 200 H -0.01 0.69 0.25 -0.55 8.25 8.63 2bdiA1 ILE 200 HA -0.09 0.31 0.94 -0.75 4.18 4.58 2bdiA1 ILE 200 HB -0.00 -0.07 0.07 -0.04 1.89 1.85 2bdiA1 ILE 200 HG12 0.04 0.06 -0.08 -0.04 1.49 1.48 2bdiA1 ILE 200 HG13 -0.05 0.04 -0.10 -0.04 1.21 1.06 2bdiA1 ILE 200 HG23 -0.16 -0.01 -0.24 -0.04 0.93 0.48 2bdiA1 ILE 200 HD13 -0.40 -0.02 -0.30 -0.04 0.88 0.12 2bdiA1 CYS 201 H -0.02 0.79 0.26 -0.55 8.50 8.98 2bdiA1 CYS 201 HA -0.02 0.19 1.04 -0.75 4.58 5.05 2bdiA1 CYS 201 HB2 -0.06 0.01 0.09 -0.04 2.97 2.97 2bdiA1 CYS 201 HB3 -0.05 0.03 -0.11 -0.04 2.97 2.80 2bdiA1 ASN 202 H 0.01 0.23 0.12 -0.55 8.53 8.34 2bdiA1 ASN 202 HA 0.04 0.06 0.36 -0.75 4.76 4.46 2bdiA1 ASN 202 HB2 0.06 0.23 0.09 -0.04 2.88 3.21 2bdiA1 ASN 202 HB3 0.07 0.02 0.22 -0.04 2.79 3.06 2bdiA1 ASN 202 HD21 -0.03 -0.01 -0.04 -0.04 7.03 6.91 2bdiA1 ASN 202 HD22 -0.04 0.03 -0.09 -0.04 7.74 7.60 2bdiA1 GLY 203 H 0.01 0.04 -0.15 -0.55 8.43 7.77 2bdiA1 GLY 203 HA2 -0.11 0.02 0.23 -0.51 4.01 3.64 2bdiA1 GLY 203 HA3 -0.10 0.10 0.30 -0.51 4.01 3.81 2bdiA1 TYR 208 H 0.15 0.28 -0.58 -0.55 8.29 7.59 2bdiA1 TYR 208 HA -0.18 0.32 1.00 -0.75 4.56 4.95 2bdiA1 TYR 208 HB2 -0.10 0.08 0.02 -0.04 3.06 3.02 2bdiA1 TYR 208 HB3 -0.10 -0.04 -0.02 -0.04 2.98 2.78 2bdiA1 TYR 208 HD2 -0.07 0.20 -0.26 -0.04 7.15 6.98 2bdiA1 TYR 208 HE2 -0.04 -0.00 -0.03 -0.04 6.85 6.73 2bdiA1 LEU 209 H -0.05 0.83 0.28 -0.55 8.37 8.88 2bdiA1 LEU 209 HA -0.15 0.03 0.50 -0.75 4.35 3.98 2bdiA1 LEU 209 HB2 -0.20 0.03 -0.12 -0.04 1.64 1.31 2bdiA1 LEU 209 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.49 2bdiA1 LEU 209 HG 0.01 -0.03 -0.32 -0.04 1.64 1.26 2bdiA1 LEU 209 HD13 -0.06 0.02 -0.05 -0.04 0.93 0.80 2bdiA1 LEU 209 HD23 0.00 0.01 -0.16 -0.04 0.89 0.70 2bdiA1 GLN 210 H -0.03 0.77 0.48 -0.55 8.47 9.16 2bdiA1 GLN 210 HA -0.04 0.08 0.73 -0.75 4.36 4.37 2bdiA1 GLN 210 HB2 -0.07 -0.06 0.01 -0.04 2.15 1.99 2bdiA1 GLN 210 HB3 -0.02 0.07 -0.00 -0.04 2.02 2.03 2bdiA1 GLN 210 HG2 -0.30 -0.05 -0.10 -0.04 2.40 1.90 2bdiA1 GLN 210 HG3 -0.36 -0.03 -0.05 -0.04 2.39 1.91 2bdiA1 GLN 210 HE21 -0.20 0.25 -0.06 -0.04 6.97 6.92 2bdiA1 GLN 210 HE22 -0.27 -0.10 0.08 -0.04 7.69 7.36 2bdiA1 GLY 211 H 0.09 0.34 0.29 -0.55 8.43 8.61 2bdiA1 GLY 211 HA2 0.25 0.17 0.69 -0.51 4.01 4.61 2bdiA1 GLY 211 HA3 0.41 0.03 0.24 -0.51 4.01 4.18 2bdiA1 LEU 212 H 0.20 0.14 0.23 -0.55 8.37 8.40 2bdiA1 LEU 212 HA 0.15 0.64 1.06 -0.75 4.35 5.45 2bdiA1 LEU 212 HB2 0.09 -0.14 0.05 -0.04 1.64 1.60 2bdiA1 LEU 212 HB3 0.07 0.02 -0.09 -0.04 1.64 1.61 2bdiA1 LEU 212 HG 0.10 -0.11 -0.41 -0.04 1.64 1.18 2bdiA1 LEU 212 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.75 2bdiA1 LEU 212 HD23 0.07 0.03 -0.21 -0.04 0.89 0.74 2bdiA1 VAL 213 H 0.15 0.63 0.06 -0.55 8.24 8.54 2bdiA1 VAL 213 HA -0.21 0.06 0.44 -0.75 4.13 3.66 2bdiA1 VAL 213 HB 0.07 -0.09 0.23 -0.04 2.12 2.28 2bdiA1 VAL 213 HG13 -0.02 -0.03 -0.42 -0.04 0.97 0.46 2bdiA1 VAL 213 HG23 0.19 0.05 -0.10 -0.04 0.95 1.05 2bdiA1 SER 214 H -0.32 0.43 0.41 -0.55 8.46 8.43 2bdiA1 SER 214 HA 0.22 0.06 0.83 -0.75 4.49 4.85 2bdiA1 SER 214 HB2 0.00 -0.09 0.01 -0.04 3.95 3.84 2bdiA1 SER 214 HB3 -0.18 -0.03 -0.00 -0.04 3.93 3.67 2bdiA1 PHE 215 H -0.42 0.36 0.24 -0.55 8.34 7.97 2bdiA1 PHE 215 HA -0.07 0.11 0.50 -0.75 4.62 4.41 2bdiA1 PHE 215 HB2 -0.07 -0.00 0.12 -0.04 3.15 3.16 2bdiA1 PHE 215 HB3 -0.11 0.09 -0.23 -0.04 3.06 2.77 2bdiA1 PHE 215 HD2 -0.05 -0.03 -0.22 -0.04 7.28 6.95 2bdiA1 PHE 215 HE2 -0.06 0.03 -0.16 -0.04 7.38 7.15 2bdiA1 PHE 215 HZ -0.15 0.05 -0.19 -0.04 7.32 6.98 2bdiA1 GLY 216 H 0.27 0.34 0.16 -0.55 8.43 8.66 2bdiA1 GLY 216 HA2 0.11 0.06 0.38 -0.51 4.01 4.05 2bdiA1 GLY 216 HA3 -0.01 0.07 0.41 -0.51 4.01 3.97 2bdiA1 LYS 217 H 0.24 0.17 0.07 -0.55 8.42 8.35 2bdiA1 LYS 217 HA 0.11 0.02 0.47 -0.75 4.32 4.17 2bdiA1 LYS 217 HB2 0.04 0.02 0.06 -0.04 1.87 1.96 2bdiA1 LYS 217 HB3 0.03 0.10 0.06 -0.04 1.79 1.94 2bdiA1 LYS 217 HG2 0.04 -0.00 0.05 -0.04 1.46 1.50 2bdiA1 LYS 217 HG3 0.14 -0.09 0.01 -0.04 1.46 1.48 2bdiA1 LYS 217 HD2 -0.19 0.02 0.01 -0.04 1.69 1.48 2bdiA1 LYS 217 HD3 -0.07 0.01 0.01 -0.04 1.68 1.58 2bdiA1 LYS 217 HE2 -0.08 -0.04 0.02 -0.04 2.99 2.85 2bdiA1 LYS 217 HE3 -0.23 -0.05 0.00 -0.04 2.99 2.67 2bdiA1 ALA 218 H 0.04 0.19 0.20 -0.55 8.40 8.28 2bdiA1 ALA 218 HA 0.04 0.07 0.57 -0.75 4.34 4.26 2bdiA1 ALA 218 HB3 0.03 -0.01 0.03 -0.04 1.41 1.42 2bdiA1 PRO 219 HA 0.03 -0.00 0.35 -0.51 4.44 4.31 2bdiA1 PRO 219 HB2 0.02 0.15 0.05 -0.04 2.28 2.46 2bdiA1 PRO 219 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 2bdiA1 PRO 219 HG2 0.02 0.08 -0.13 -0.04 2.03 1.96 2bdiA1 PRO 219 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 2bdiA1 PRO 219 HD2 0.01 0.12 0.31 -0.04 3.68 4.08 2bdiA1 PRO 219 HD3 0.01 0.04 0.18 -0.04 3.65 3.84 2bdiA1 CYS 220 H 0.03 0.04 0.10 -0.55 8.50 8.12 2bdiA1 CYS 220 HA 0.03 0.25 0.60 -0.75 4.58 4.70 2bdiA1 CYS 220 HB2 0.03 0.01 -0.07 -0.04 2.97 2.90 2bdiA1 CYS 220 HB3 0.03 0.10 0.12 -0.04 2.97 3.18 2bdiA1 GLY 220 H 0.03 0.12 0.03 -0.55 8.43 8.06 2bdiA1 GLY 220 HA2 0.03 -0.02 0.05 -0.51 4.01 3.55 2bdiA1 GLY 220 HA3 0.02 0.10 0.25 -0.51 4.01 3.87 2bdiA1 GLN 221 H 0.02 0.15 -0.23 -0.55 8.47 7.88 2bdiA1 GLN 221 HA 0.01 0.09 0.58 -0.75 4.36 4.29 2bdiA1 GLN 221 HB2 0.01 -0.02 -0.08 -0.04 2.15 2.03 2bdiA1 GLN 221 HB3 0.01 0.02 -0.10 -0.04 2.02 1.91 2bdiA1 GLN 221 HG2 0.01 -0.04 -0.18 -0.04 2.40 2.15 2bdiA1 GLN 221 HG3 0.02 0.18 -0.35 -0.04 2.39 2.19 2bdiA1 GLN 221 HE21 0.01 0.02 -0.30 -0.04 6.97 6.66 2bdiA1 GLN 221 HE22 0.02 0.24 -0.56 -0.04 7.69 7.35 2bdiA1 VAL 222 H 0.01 0.10 0.12 -0.55 8.24 7.92 2bdiA1 VAL 222 HA 0.01 0.18 0.23 -0.75 4.13 3.80 2bdiA1 VAL 222 HB 0.01 -0.02 0.12 -0.04 2.12 2.18 2bdiA1 VAL 222 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.79 2bdiA1 VAL 222 HG23 0.01 0.01 0.09 -0.04 0.95 1.02 2bdiA1 GLY 223 H 0.02 0.67 0.21 -0.55 8.43 8.78 2bdiA1 GLY 223 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 2bdiA1 GLY 223 HA3 -0.00 0.05 0.37 -0.51 4.01 3.92 2bdiA1 VAL 224 H 0.02 0.42 -0.45 -0.55 8.24 7.68 2bdiA1 VAL 224 HA -0.00 0.24 1.01 -0.75 4.13 4.63 2bdiA1 VAL 224 HB 0.02 -0.06 0.07 -0.04 2.12 2.11 2bdiA1 VAL 224 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.87 2bdiA1 VAL 224 HG23 -0.01 0.05 -0.39 -0.04 0.95 0.55 2bdiA1 PRO 225 HA 0.07 -0.02 0.23 -0.51 4.44 4.20 2bdiA1 PRO 225 HB2 0.09 -0.02 -0.20 -0.04 2.28 2.11 2bdiA1 PRO 225 HB3 0.08 0.13 -0.46 -0.04 2.02 1.72 2bdiA1 PRO 225 HG2 0.25 0.04 -0.16 -0.04 2.03 2.12 2bdiA1 PRO 225 HG3 0.11 -0.03 -0.16 -0.04 2.03 1.90 2bdiA1 PRO 225 HD2 0.07 0.21 0.07 -0.04 3.68 3.98 2bdiA1 PRO 225 HD3 0.05 0.12 -0.28 -0.04 3.65 3.50 2bdiA1 GLY 226 H 0.06 0.32 0.23 -0.55 8.43 8.48 2bdiA1 GLY 226 HA2 -0.12 0.14 0.78 -0.51 4.01 4.31 2bdiA1 GLY 226 HA3 -0.18 -0.03 0.33 -0.51 4.01 3.62 2bdiA1 VAL 227 H -0.65 0.84 0.45 -0.55 8.24 8.34 2bdiA1 VAL 227 HA -0.53 0.24 0.84 -0.75 4.13 3.93 2bdiA1 VAL 227 HB -1.81 -0.08 0.07 -0.04 2.12 0.26 2bdiA1 VAL 227 HG13 -0.52 -0.01 -0.08 -0.04 0.97 0.33 2bdiA1 VAL 227 HG23 -1.29 0.01 -0.19 -0.04 0.95 -0.56 2bdiA1 TYR 228 H -0.49 0.58 0.38 -0.55 8.29 8.21 2bdiA1 TYR 228 HA -0.23 0.19 1.00 -0.75 4.56 4.78 2bdiA1 TYR 228 HB2 -1.45 0.01 -0.11 -0.04 3.06 1.47 2bdiA1 TYR 228 HB3 -0.26 -0.09 -0.13 -0.04 2.98 2.46 2bdiA1 TYR 228 HD2 -0.31 0.06 -0.51 -0.04 7.15 6.35 2bdiA1 TYR 228 HE2 -0.08 0.05 -0.21 -0.04 6.85 6.58 2bdiA1 THR 229 H 0.08 0.43 0.30 -0.55 8.28 8.53 2bdiA1 THR 229 HA 0.12 0.20 0.59 -0.75 4.39 4.54 2bdiA1 THR 229 HB 0.12 -0.11 0.10 -0.04 4.32 4.39 2bdiA1 THR 229 HG23 0.06 -0.01 -0.28 -0.04 1.22 0.95 2bdiA1 ASN 230 H 0.29 0.57 -0.01 -0.55 8.53 8.84 2bdiA1 ASN 230 HA 0.48 0.13 0.38 -0.75 4.76 4.99 2bdiA1 ASN 230 HB2 0.35 -0.00 -0.38 -0.04 2.88 2.81 2bdiA1 ASN 230 HB3 0.13 0.01 0.08 -0.04 2.79 2.96 2bdiA1 ASN 230 HD21 -0.03 -0.07 -0.01 -0.04 7.03 6.88 2bdiA1 ASN 230 HD22 0.01 0.31 0.10 -0.04 7.74 8.12 2bdiA1 LEU 231 H 0.26 0.54 0.33 -0.55 8.37 8.96 2bdiA1 LEU 231 HA 0.40 -0.06 0.11 -0.75 4.35 4.06 2bdiA1 LEU 231 HB2 0.11 0.21 -0.02 -0.04 1.64 1.89 2bdiA1 LEU 231 HB3 0.15 -0.03 -0.06 -0.04 1.64 1.66 2bdiA1 LEU 231 HG 0.21 0.14 0.01 -0.04 1.64 1.95 2bdiA1 LEU 231 HD13 0.10 -0.01 -0.42 -0.04 0.93 0.57 2bdiA1 LEU 231 HD23 0.16 -0.02 -0.14 -0.04 0.89 0.85 2bdiA1 CYS 232 H -0.00 0.16 -0.28 -0.55 8.50 7.83 2bdiA1 CYS 232 HA -0.02 0.26 0.20 -0.75 4.58 4.26 2bdiA1 CYS 232 HB2 -0.09 0.02 -0.43 -0.04 2.97 2.42 2bdiA1 CYS 232 HB3 -0.11 0.06 -0.09 -0.04 2.97 2.79 2bdiA1 LYS 233 H -0.09 0.55 -0.64 -0.55 8.42 7.69 2bdiA1 LYS 233 HA -0.22 0.09 0.61 -0.75 4.32 4.05 2bdiA1 LYS 233 HB2 -0.81 0.10 0.05 -0.04 1.87 1.16 2bdiA1 LYS 233 HB3 -0.63 -0.08 0.09 -0.04 1.79 1.12 2bdiA1 LYS 233 HG2 -0.16 -0.05 -0.04 -0.04 1.46 1.17 2bdiA1 LYS 233 HG3 -0.22 0.14 0.08 -0.04 1.46 1.42 2bdiA1 LYS 233 HD2 -0.21 -0.05 0.04 -0.04 1.69 1.43 2bdiA1 LYS 233 HD3 -0.15 0.01 -0.08 -0.04 1.68 1.41 2bdiA1 LYS 233 HE2 -0.09 -0.02 0.01 -0.04 2.99 2.85 2bdiA1 LYS 233 HE3 -0.13 0.07 0.07 -0.04 2.99 2.96 2bdiA1 PHE 234 H 0.09 0.68 -0.05 -0.55 8.34 8.50 2bdiA1 PHE 234 HA 0.13 0.15 0.86 -0.75 4.62 5.01 2bdiA1 PHE 234 HB2 0.13 0.07 0.01 -0.04 3.15 3.32 2bdiA1 PHE 234 HB3 0.24 -0.06 0.11 -0.04 3.06 3.31 2bdiA1 PHE 234 HD2 -0.01 0.00 -0.14 -0.04 7.28 7.08 2bdiA1 PHE 234 HE2 -0.24 0.00 -0.10 -0.04 7.38 7.00 2bdiA1 PHE 234 HZ -0.13 -0.09 0.01 -0.04 7.32 7.07 2bdiA1 THR 235 H 0.08 0.31 -0.21 -0.55 8.28 7.92 2bdiA1 THR 235 HA 0.11 0.08 0.38 -0.75 4.39 4.22 2bdiA1 THR 235 HB 0.04 -0.01 0.02 -0.04 4.32 4.32 2bdiA1 THR 235 HG23 0.03 0.04 0.02 -0.04 1.22 1.27 2bdiA1 GLU 236 H 0.08 0.17 -0.08 -0.55 8.60 8.23 2bdiA1 GLU 236 HA 0.04 0.05 0.33 -0.75 4.29 3.95 2bdiA1 GLU 236 HB2 0.05 0.03 0.11 -0.04 2.09 2.24 2bdiA1 GLU 236 HB3 0.11 0.00 0.07 -0.04 1.99 2.13 2bdiA1 GLU 236 HG2 0.09 0.03 -0.20 -0.04 2.34 2.22 2bdiA1 GLU 236 HG3 0.04 -0.02 0.05 -0.04 2.34 2.37 2bdiA1 TRP 237 H 0.37 0.06 -0.37 -0.55 7.97 7.49 2bdiA1 TRP 237 HA 0.01 0.04 0.37 -0.75 4.62 4.30 2bdiA1 TRP 237 HB2 0.18 -0.03 0.08 -0.04 3.23 3.42 2bdiA1 TRP 237 HB3 0.22 0.06 0.09 -0.04 3.23 3.56 2bdiA1 TRP 237 HD1 -0.07 -0.02 0.01 -0.04 7.22 7.10 2bdiA1 TRP 237 HE1 -0.18 0.04 0.00 -0.04 10.20 10.02 2bdiA1 TRP 237 HE3 0.05 0.02 -0.17 -0.04 7.59 7.46 2bdiA1 TRP 237 HZ2 -0.06 0.16 -0.26 -0.04 7.44 7.24 2bdiA1 TRP 237 HZ3 -0.05 -0.07 -0.17 -0.04 7.13 6.80 2bdiA1 TRP 237 HH2 -0.01 0.16 -0.08 -0.04 7.19 7.21 2bdiA1 ILE 238 H 0.36 0.79 -0.00 -0.55 8.25 8.85 2bdiA1 ILE 238 HA -0.30 -0.02 0.37 -0.75 4.18 3.48 2bdiA1 ILE 238 HB 0.05 0.08 0.12 -0.04 1.89 2.09 2bdiA1 ILE 238 HG12 0.39 -0.10 -0.00 -0.04 1.49 1.74 2bdiA1 ILE 238 HG13 0.43 0.52 0.13 -0.04 1.21 2.24 2bdiA1 ILE 238 HG23 -0.08 -0.03 -0.05 -0.04 0.93 0.73 2bdiA1 ILE 238 HD13 0.19 -0.04 -0.12 -0.04 0.88 0.87 2bdiA1 GLU 239 H -0.05 0.60 -0.32 -0.55 8.60 8.29 2bdiA1 GLU 239 HA -0.17 0.03 0.44 -0.75 4.29 3.83 2bdiA1 GLU 239 HB2 -0.03 0.12 0.07 -0.04 2.09 2.20 2bdiA1 GLU 239 HB3 -0.06 -0.01 0.13 -0.04 1.99 2.01 2bdiA1 GLU 239 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.23 2bdiA1 GLU 239 HG3 -0.06 -0.04 -0.04 -0.04 2.34 2.16 2bdiA1 LYS 240 H -0.13 0.59 0.14 -0.55 8.42 8.47 2bdiA1 LYS 240 HA -0.12 -0.09 0.30 -0.75 4.32 3.65 2bdiA1 LYS 240 HB2 -0.06 -0.05 0.15 -0.04 1.87 1.86 2bdiA1 LYS 240 HB3 -0.17 0.07 0.10 -0.04 1.79 1.75 2bdiA1 LYS 240 HG2 -0.11 0.07 -0.07 -0.04 1.46 1.31 2bdiA1 LYS 240 HG3 -0.07 -0.05 0.11 -0.04 1.46 1.41 2bdiA1 LYS 240 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.61 2bdiA1 LYS 240 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 2bdiA1 LYS 240 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 2bdiA1 LYS 240 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.94 2bdiA1 THR 241 H -0.52 0.21 -0.93 -0.55 8.28 6.50 2bdiA1 THR 241 HA -0.40 0.15 0.46 -0.75 4.39 3.84 2bdiA1 THR 241 HB -1.04 0.04 0.08 -0.04 4.32 3.36 2bdiA1 THR 241 HG23 -0.76 -0.02 -0.19 -0.04 1.22 0.20 2bdiA1 VAL 242 H -0.70 0.51 0.11 -0.55 8.24 7.60 2bdiA1 VAL 242 HA -1.95 -0.03 0.29 -0.75 4.13 1.70 2bdiA1 VAL 242 HB -0.51 0.05 0.21 -0.04 2.12 1.84 2bdiA1 VAL 242 HG13 -0.65 -0.03 -0.17 -0.04 0.97 0.08 2bdiA1 VAL 242 HG23 -1.23 -0.02 0.02 -0.04 0.95 -0.32 2bdiA1 GLN 243 H -0.26 0.56 -0.21 -0.55 8.47 8.01 2bdiA1 GLN 243 HA -0.02 0.01 0.38 -0.75 4.36 3.98 2bdiA1 GLN 243 HB2 -0.08 -0.01 0.04 -0.04 2.15 2.06 2bdiA1 GLN 243 HB3 -0.08 -0.24 0.10 -0.04 2.02 1.76 2bdiA1 GLN 243 HG2 -0.01 -0.05 -0.03 -0.04 2.40 2.27 2bdiA1 GLN 243 HG3 -0.00 0.01 -0.12 -0.04 2.39 2.24 2bdiA1 GLN 243 HE21 0.07 -0.03 -0.04 -0.04 6.97 6.93 2bdiA1 GLN 243 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 2bdiA1 ALA 244 H -0.06 0.03 -0.06 -0.55 8.40 7.76 2bdiA1 ALA 244 HA -0.00 0.00 0.22 -0.75 4.34 3.81 2bdiA1 ALA 244 HB3 -0.04 0.02 0.11 -0.04 1.41 1.47