============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 10 0.840 33.371 28.002 51.415 -99.200 -91.000 HIS 13 0.900 31.217 17.053 51.428 -99.200 -91.000 PHE 22 1.000 33.732 18.524 44.504 -99.200 -91.000 TYR 26 0.840 29.622 33.119 48.396 -99.200 -91.000 PHE 30 1.000 31.913 40.067 43.005 -99.200 -91.000 HIS 31 0.900 27.794 47.067 40.535 -99.200 -91.000 HIS 51 0.900 32.539 30.719 36.273 -99.200 -91.000 PHE 56 1.000 20.937 40.785 40.290 -99.200 -91.000 TRP 60 1.040 20.065 46.892 42.927 -99.200 -91.000 TRP6 60 1.020 18.566 45.625 41.601 -99.200 -91.000 PHE 62 1.000 26.998 42.189 39.732 -99.200 -91.000 TYR 63 0.840 24.969 35.348 44.960 -99.200 -91.000 TYR 66 0.840 35.552 31.770 40.001 -99.200 -91.000 TYR 67 0.840 31.780 24.093 41.267 -99.200 -91.000 PHE 70 1.000 40.779 20.580 48.661 -99.200 -91.000 TYR 78 0.840 45.027 22.274 47.965 -99.200 -91.000 HIS 84 0.900 35.824 44.324 41.944 -99.200 -91.000 TRP 95 1.040 40.952 25.297 53.047 -99.200 -91.000 TRP6 95 1.020 41.857 23.109 53.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bd2B1 ILE 1 HA 0.01 -0.11 0.17 -0.75 4.18 3.50 1bd2B1 ILE 1 HB -0.01 0.00 -0.04 -0.04 1.89 1.80 1bd2B1 ILE 1 HG12 -0.04 -0.01 0.02 -0.04 1.49 1.42 1bd2B1 ILE 1 HG13 -0.01 -0.01 -0.00 -0.04 1.21 1.15 1bd2B1 ILE 1 HG23 0.02 0.02 -0.09 -0.04 0.93 0.85 1bd2B1 ILE 1 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.84 1bd2B1 GLN 2 H 0.07 0.02 0.06 -0.55 8.47 8.06 1bd2B1 GLN 2 HA 0.21 0.37 0.60 -0.75 4.36 4.79 1bd2B1 GLN 2 HB2 0.09 -0.06 0.16 -0.04 2.15 2.30 1bd2B1 GLN 2 HB3 0.16 -0.02 0.01 -0.04 2.02 2.13 1bd2B1 GLN 2 HG2 0.13 0.06 0.09 -0.04 2.40 2.64 1bd2B1 GLN 2 HG3 0.08 -0.05 0.07 -0.04 2.39 2.44 1bd2B1 GLN 2 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 1bd2B1 GLN 2 HE22 0.04 -0.01 0.01 -0.04 7.69 7.69 1bd2B1 ARG 3 H 0.24 0.40 0.41 -0.55 8.46 8.96 1bd2B1 ARG 3 HA 0.09 0.08 0.88 -0.75 4.34 4.64 1bd2B1 ARG 3 HB2 0.15 -0.09 0.05 -0.04 1.90 1.97 1bd2B1 ARG 3 HB3 0.09 0.09 0.12 -0.04 1.80 2.05 1bd2B1 ARG 3 HG2 0.06 -0.05 -0.11 -0.04 1.67 1.52 1bd2B1 ARG 3 HG3 0.08 0.24 -0.19 -0.04 1.67 1.75 1bd2B1 ARG 3 HD2 0.07 -0.02 -0.15 -0.04 3.22 3.08 1bd2B1 ARG 3 HD3 0.04 -0.07 -0.04 -0.04 3.22 3.10 1bd2B1 THR 4 H 0.06 0.12 0.13 -0.55 8.28 8.04 1bd2B1 THR 4 HA -0.11 0.04 0.59 -0.75 4.39 4.16 1bd2B1 THR 4 HB 0.04 -0.01 0.06 -0.04 4.32 4.37 1bd2B1 THR 4 HG23 0.02 0.03 -0.08 -0.04 1.22 1.15 1bd2B1 PRO 5 HA 0.03 0.21 0.31 -0.51 4.44 4.48 1bd2B1 PRO 5 HB2 -0.17 -0.02 -0.10 -0.04 2.28 1.95 1bd2B1 PRO 5 HB3 -0.42 -0.02 -0.04 -0.04 2.02 1.50 1bd2B1 PRO 5 HG2 -0.30 0.00 -0.06 -0.04 2.03 1.63 1bd2B1 PRO 5 HG3 -0.76 0.08 0.00 -0.04 2.03 1.31 1bd2B1 PRO 5 HD2 -0.14 0.08 0.10 -0.04 3.68 3.68 1bd2B1 PRO 5 HD3 -0.48 0.08 0.20 -0.04 3.65 3.40 1bd2B1 LYS 6 H 0.07 0.28 0.24 -0.55 8.42 8.46 1bd2B1 LYS 6 HA 0.04 0.14 0.81 -0.75 4.32 4.56 1bd2B1 LYS 6 HB2 0.09 -0.09 0.10 -0.04 1.87 1.93 1bd2B1 LYS 6 HB3 0.08 0.00 0.03 -0.04 1.79 1.86 1bd2B1 LYS 6 HG2 0.05 0.00 -0.02 -0.04 1.46 1.45 1bd2B1 LYS 6 HG3 0.06 0.17 -0.17 -0.04 1.46 1.49 1bd2B1 LYS 6 HD2 0.06 -0.04 -0.05 -0.04 1.69 1.62 1bd2B1 LYS 6 HD3 0.05 0.01 -0.04 -0.04 1.68 1.66 1bd2B1 LYS 6 HE2 0.08 0.11 -0.09 -0.04 2.99 3.06 1bd2B1 LYS 6 HE3 0.09 -0.09 -0.29 -0.04 2.99 2.67 1bd2B1 ILE 7 H 0.03 0.20 0.01 -0.55 8.25 7.94 1bd2B1 ILE 7 HA 0.06 0.28 0.93 -0.75 4.18 4.69 1bd2B1 ILE 7 HB 0.03 -0.00 0.01 -0.04 1.89 1.89 1bd2B1 ILE 7 HG12 -0.07 -0.01 -0.12 -0.04 1.49 1.25 1bd2B1 ILE 7 HG13 -0.03 -0.07 -0.25 -0.04 1.21 0.81 1bd2B1 ILE 7 HG23 0.03 -0.00 -0.16 -0.04 0.93 0.75 1bd2B1 ILE 7 HD13 -0.03 0.01 -0.06 -0.04 0.88 0.76 1bd2B1 GLN 8 H 0.19 0.53 0.30 -0.55 8.47 8.93 1bd2B1 GLN 8 HA 0.19 0.14 0.86 -0.75 4.36 4.78 1bd2B1 GLN 8 HB2 0.41 -0.03 0.07 -0.04 2.15 2.56 1bd2B1 GLN 8 HB3 0.30 0.04 -0.13 -0.04 2.02 2.19 1bd2B1 GLN 8 HG2 0.13 0.08 -0.10 -0.04 2.40 2.46 1bd2B1 GLN 8 HG3 0.19 -0.01 -0.43 -0.04 2.39 2.10 1bd2B1 GLN 8 HE21 0.03 -0.03 -0.09 -0.04 6.97 6.84 1bd2B1 GLN 8 HE22 0.17 0.00 -0.15 -0.04 7.69 7.67 1bd2B1 VAL 9 H 0.23 0.20 0.12 -0.55 8.24 8.24 1bd2B1 VAL 9 HA 0.06 0.31 0.90 -0.75 4.13 4.65 1bd2B1 VAL 9 HB 0.27 -0.02 -0.06 -0.04 2.12 2.26 1bd2B1 VAL 9 HG13 0.02 -0.00 -0.17 -0.04 0.97 0.77 1bd2B1 VAL 9 HG23 0.10 0.03 -0.12 -0.04 0.95 0.91 1bd2B1 TYR 10 H -0.24 0.72 0.33 -0.55 8.29 8.56 1bd2B1 TYR 10 HA 0.55 0.00 0.51 -0.75 4.56 4.86 1bd2B1 TYR 10 HB2 0.19 0.02 0.08 -0.04 3.06 3.31 1bd2B1 TYR 10 HB3 0.18 0.14 -0.13 -0.04 2.98 3.13 1bd2B1 TYR 10 HD2 0.08 0.08 -0.58 -0.04 7.15 6.69 1bd2B1 TYR 10 HE2 0.03 0.01 -0.19 -0.04 6.85 6.66 1bd2B1 SER 11 H 0.52 0.18 0.17 -0.55 8.46 8.78 1bd2B1 SER 11 HA -0.05 0.31 1.13 -0.75 4.49 5.12 1bd2B1 SER 11 HB2 0.26 -0.04 0.13 -0.04 3.95 4.26 1bd2B1 SER 11 HB3 0.09 -0.06 0.01 -0.04 3.93 3.93 1bd2B1 ARG 12 H 0.08 0.28 0.29 -0.55 8.46 8.55 1bd2B1 ARG 12 HA 0.04 0.10 0.45 -0.75 4.34 4.18 1bd2B1 ARG 12 HB2 -0.12 -0.00 0.08 -0.04 1.90 1.81 1bd2B1 ARG 12 HB3 -0.27 -0.12 0.15 -0.04 1.80 1.52 1bd2B1 ARG 12 HG2 -0.61 0.04 -0.25 -0.04 1.67 0.81 1bd2B1 ARG 12 HG3 -0.21 0.01 -0.01 -0.04 1.67 1.42 1bd2B1 ARG 12 HD2 -0.52 -0.02 -0.06 -0.04 3.22 2.58 1bd2B1 ARG 12 HD3 -0.27 0.01 -0.06 -0.04 3.22 2.86 1bd2B1 HIS 13 H 0.07 -0.03 0.04 -0.55 8.41 7.95 1bd2B1 HIS 13 HA 0.09 0.21 0.77 -0.75 4.63 4.95 1bd2B1 HIS 13 HB2 0.09 -0.00 0.02 -0.04 3.26 3.32 1bd2B1 HIS 13 HB3 0.07 0.08 0.10 -0.04 3.20 3.40 1bd2B1 HIS 13 HD2 0.15 0.01 0.06 -0.04 6.97 7.15 1bd2B1 HIS 13 HE1 0.02 0.00 -0.05 -0.04 7.75 7.68 1bd2B1 PRO 14 HA 0.16 0.03 0.47 -0.51 4.44 4.59 1bd2B1 PRO 14 HB2 0.08 -0.00 0.05 -0.04 2.28 2.36 1bd2B1 PRO 14 HB3 0.08 0.05 0.05 -0.04 2.02 2.16 1bd2B1 PRO 14 HG2 0.07 0.03 0.06 -0.04 2.03 2.15 1bd2B1 PRO 14 HG3 0.09 0.07 0.04 -0.04 2.03 2.20 1bd2B1 PRO 14 HD2 0.13 0.08 0.18 -0.04 3.68 4.02 1bd2B1 PRO 14 HD3 0.16 0.16 0.18 -0.04 3.65 4.11 1bd2B1 ALA 15 H 0.23 0.12 0.17 -0.55 8.40 8.38 1bd2B1 ALA 15 HA 0.20 0.05 0.38 -0.75 4.34 4.21 1bd2B1 ALA 15 HB3 0.47 -0.01 0.11 -0.04 1.41 1.94 1bd2B1 GLU 16 H 0.05 0.27 0.18 -0.55 8.60 8.56 1bd2B1 GLU 16 HA 0.04 0.11 0.89 -0.75 4.29 4.57 1bd2B1 GLU 16 HB2 0.02 0.01 0.16 -0.04 2.09 2.24 1bd2B1 GLU 16 HB3 0.01 0.01 0.02 -0.04 1.99 2.00 1bd2B1 GLU 16 HG2 0.03 -0.01 -0.10 -0.04 2.34 2.22 1bd2B1 GLU 16 HG3 0.05 0.20 -0.21 -0.04 2.34 2.33 1bd2B1 ASN 17 H 0.03 0.14 -0.01 -0.55 8.53 8.14 1bd2B1 ASN 17 HA 0.01 0.18 0.20 -0.75 4.76 4.40 1bd2B1 ASN 17 HB2 0.02 0.01 0.07 -0.04 2.88 2.94 1bd2B1 ASN 17 HB3 0.02 -0.04 -0.00 -0.04 2.79 2.73 1bd2B1 ASN 17 HD21 0.04 0.05 -0.05 -0.04 7.03 7.03 1bd2B1 ASN 17 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 1bd2B1 GLY 18 H -0.02 0.54 0.22 -0.55 8.43 8.62 1bd2B1 GLY 18 HA2 -0.02 -0.04 0.36 -0.51 4.01 3.80 1bd2B1 GLY 18 HA3 -0.01 0.07 0.54 -0.51 4.01 4.10 1bd2B1 LYS 19 H -0.05 0.51 -0.32 -0.55 8.42 8.00 1bd2B1 LYS 19 HA -0.04 0.07 0.95 -0.75 4.32 4.55 1bd2B1 SER 20 H -0.05 0.10 0.17 -0.55 8.46 8.13 1bd2B1 SER 20 HA -0.15 0.03 0.38 -0.75 4.49 4.00 1bd2B1 SER 20 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.97 1bd2B1 SER 20 HB3 -0.10 -0.00 0.02 -0.04 3.93 3.81 1bd2B1 ASN 21 H -0.22 0.50 0.41 -0.55 8.53 8.68 1bd2B1 ASN 21 HA 0.23 0.08 0.68 -0.75 4.76 5.00 1bd2B1 ASN 21 HB2 -0.03 0.15 -0.26 -0.04 2.88 2.69 1bd2B1 ASN 21 HB3 -0.22 0.05 0.02 -0.04 2.79 2.60 1bd2B1 ASN 21 HD21 0.22 0.47 -0.02 -0.04 7.03 7.67 1bd2B1 ASN 21 HD22 0.12 -0.05 -0.14 -0.04 7.74 7.63 1bd2B1 PHE 22 H 0.30 0.08 0.26 -0.55 8.34 8.42 1bd2B1 PHE 22 HA 0.13 0.26 1.06 -0.75 4.62 5.32 1bd2B1 PHE 22 HB2 -0.05 -0.10 0.09 -0.04 3.15 3.05 1bd2B1 PHE 22 HB3 -0.01 0.07 -0.07 -0.04 3.06 3.01 1bd2B1 PHE 22 HD2 0.10 -0.06 -0.28 -0.04 7.28 7.00 1bd2B1 PHE 22 HE2 0.11 0.01 -0.10 -0.04 7.38 7.36 1bd2B1 PHE 22 HZ 0.06 0.01 -0.05 -0.04 7.32 7.30 1bd2B1 LEU 23 H -0.20 0.79 0.28 -0.55 8.37 8.70 1bd2B1 LEU 23 HA -0.69 0.12 0.87 -0.75 4.35 3.89 1bd2B1 LEU 23 HB2 -2.09 -0.05 -0.03 -0.04 1.64 -0.58 1bd2B1 LEU 23 HB3 -0.63 -0.01 0.11 -0.04 1.64 1.07 1bd2B1 LEU 23 HG -0.50 0.08 -0.24 -0.04 1.64 0.93 1bd2B1 LEU 23 HD13 -1.20 0.02 -0.08 -0.04 0.93 -0.38 1bd2B1 LEU 23 HD23 -0.69 -0.02 -0.09 -0.04 0.89 0.05 1bd2B1 ASN 24 H -0.42 0.86 0.44 -0.55 8.53 8.86 1bd2B1 ASN 24 HA -0.13 0.32 1.04 -0.75 4.76 5.23 1bd2B1 ASN 24 HB2 -1.12 0.04 -0.08 -0.04 2.88 1.69 1bd2B1 ASN 24 HB3 -0.63 0.02 -0.10 -0.04 2.79 2.04 1bd2B1 ASN 24 HD21 -0.12 -0.05 -0.15 -0.04 7.03 6.67 1bd2B1 ASN 24 HD22 -0.03 0.05 -0.21 -0.04 7.74 7.51 1bd2B1 CYS 25 H 0.01 0.63 0.36 -0.55 8.50 8.96 1bd2B1 CYS 25 HA 0.00 0.20 0.75 -0.75 4.58 4.78 1bd2B1 CYS 25 HB2 -0.04 0.01 -0.06 -0.04 2.97 2.84 1bd2B1 CYS 25 HB3 0.07 -0.06 0.07 -0.04 2.97 3.02 1bd2B1 TYR 26 H 0.26 0.55 0.25 -0.55 8.29 8.81 1bd2B1 TYR 26 HA 0.20 0.28 0.99 -0.75 4.56 5.27 1bd2B1 TYR 26 HB2 0.30 -0.03 -0.10 -0.04 3.06 3.18 1bd2B1 TYR 26 HB3 0.31 0.01 0.13 -0.04 2.98 3.38 1bd2B1 TYR 26 HD2 0.16 -0.01 -0.12 -0.04 7.15 7.15 1bd2B1 TYR 26 HE2 0.08 -0.04 -0.15 -0.04 6.85 6.70 1bd2B1 VAL 27 H -0.05 0.49 0.31 -0.55 8.24 8.44 1bd2B1 VAL 27 HA -0.02 0.30 0.74 -0.75 4.13 4.39 1bd2B1 VAL 27 HB -0.34 -0.01 -0.04 -0.04 2.12 1.69 1bd2B1 VAL 27 HG13 -0.09 -0.01 -0.22 -0.04 0.97 0.61 1bd2B1 VAL 27 HG23 0.00 0.00 -0.02 -0.04 0.95 0.89 1bd2B1 SER 28 H 0.09 0.17 0.25 -0.55 8.46 8.43 1bd2B1 SER 28 HA 0.36 0.29 0.84 -0.75 4.49 5.23 1bd2B1 SER 28 HB2 0.09 -0.10 0.14 -0.04 3.95 4.04 1bd2B1 SER 28 HB3 -0.34 0.04 -0.20 -0.04 3.93 3.38 1bd2B1 GLY 29 H 0.12 0.17 0.09 -0.55 8.43 8.27 1bd2B1 GLY 29 HA2 0.07 -0.06 0.28 -0.51 4.01 3.79 1bd2B1 GLY 29 HA3 0.10 0.05 0.34 -0.51 4.01 4.00 1bd2B1 PHE 30 H 0.06 0.14 -0.31 -0.55 8.34 7.67 1bd2B1 PHE 30 HA 0.03 0.37 0.64 -0.75 4.62 4.91 1bd2B1 PHE 30 HB2 -0.24 0.07 0.03 -0.04 3.15 2.98 1bd2B1 PHE 30 HB3 -0.18 -0.07 -0.30 -0.04 3.06 2.47 1bd2B1 PHE 30 HD2 0.13 0.10 -0.31 -0.04 7.28 7.16 1bd2B1 PHE 30 HE2 0.05 0.13 -0.32 -0.04 7.38 7.20 1bd2B1 PHE 30 HZ 0.08 -0.04 -0.24 -0.04 7.32 7.08 1bd2B1 HIS 31 H 0.39 0.63 0.25 -0.55 8.41 9.15 1bd2B1 HIS 31 HA 0.43 -0.12 0.23 -0.75 4.63 4.43 1bd2B1 HIS 31 HB2 0.05 0.08 -0.14 -0.04 3.26 3.22 1bd2B1 HIS 31 HB3 0.12 0.16 0.12 -0.04 3.20 3.56 1bd2B1 HIS 31 HD2 -0.33 0.24 0.05 -0.04 6.97 6.88 1bd2B1 HIS 31 HE1 0.07 -0.06 -0.01 -0.04 7.75 7.71 1bd2B1 PRO 32 HA -0.38 0.13 0.34 -0.51 4.44 4.01 1bd2B1 PRO 32 HB2 -0.06 -0.11 0.07 -0.04 2.28 2.14 1bd2B1 PRO 32 HB3 0.05 0.09 0.11 -0.04 2.02 2.23 1bd2B1 PRO 32 HG2 -0.10 0.02 -0.01 -0.04 2.03 1.90 1bd2B1 PRO 32 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 1bd2B1 PRO 32 HD2 0.14 0.10 0.47 -0.04 3.68 4.34 1bd2B1 PRO 32 HD3 0.18 0.12 0.16 -0.04 3.65 4.07 1bd2B1 SER 33 H -0.36 0.13 0.09 -0.55 8.46 7.77 1bd2B1 SER 33 HA -0.11 0.13 0.30 -0.75 4.49 4.05 1bd2B1 SER 33 HB2 -0.53 0.01 -0.01 -0.04 3.95 3.38 1bd2B1 SER 33 HB3 -2.01 0.05 0.04 -0.04 3.93 1.97 1bd2B1 ASP 34 H -0.09 0.02 -0.16 -0.55 8.40 7.63 1bd2B1 ASP 34 HA -0.04 0.05 0.54 -0.75 4.63 4.42 1bd2B1 ASP 34 HB2 -0.09 -0.04 0.10 -0.04 2.71 2.64 1bd2B1 ASP 34 HB3 -0.07 0.02 -0.04 -0.04 2.70 2.57 1bd2B1 ILE 35 H 0.01 0.25 0.25 -0.55 8.25 8.22 1bd2B1 ILE 35 HA 0.01 0.15 0.77 -0.75 4.18 4.36 1bd2B1 ILE 35 HB 0.11 0.06 -0.30 -0.04 1.89 1.71 1bd2B1 ILE 35 HG12 -0.17 -0.00 -0.15 -0.04 1.49 1.12 1bd2B1 ILE 35 HG13 -0.06 0.16 0.16 -0.04 1.21 1.43 1bd2B1 ILE 35 HG23 0.03 0.02 -0.05 -0.04 0.93 0.89 1bd2B1 ILE 35 HD13 -0.80 -0.03 -0.11 -0.04 0.88 -0.11 1bd2B1 GLU 36 H -0.06 0.51 0.25 -0.55 8.60 8.76 1bd2B1 GLU 36 HA -0.09 0.16 0.95 -0.75 4.29 4.57 1bd2B1 GLU 36 HB2 -0.05 -0.02 -0.01 -0.04 2.09 1.97 1bd2B1 GLU 36 HB3 -0.07 -0.05 0.08 -0.04 1.99 1.91 1bd2B1 GLU 36 HG2 -0.08 0.02 -0.10 -0.04 2.34 2.14 1bd2B1 GLU 36 HG3 -0.05 0.03 0.02 -0.04 2.34 2.30 1bd2B1 VAL 37 H -0.28 0.23 0.12 -0.55 8.24 7.76 1bd2B1 VAL 37 HA -0.26 0.38 1.05 -0.75 4.13 4.54 1bd2B1 VAL 37 HB -1.64 -0.00 0.04 -0.04 2.12 0.48 1bd2B1 VAL 37 HG13 -0.41 -0.01 -0.28 -0.04 0.97 0.23 1bd2B1 VAL 37 HG23 -0.25 -0.01 -0.32 -0.04 0.95 0.33 1bd2B1 ASP 38 H -0.17 0.81 0.31 -0.55 8.40 8.80 1bd2B1 ASP 38 HA -0.14 0.23 1.00 -0.75 4.63 4.96 1bd2B1 ASP 38 HB2 -0.07 -0.08 0.03 -0.04 2.71 2.55 1bd2B1 ASP 38 HB3 -0.06 0.04 -0.01 -0.04 2.70 2.63 1bd2B1 LEU 39 H -0.06 0.24 0.20 -0.55 8.37 8.20 1bd2B1 LEU 39 HA -0.06 0.25 0.93 -0.75 4.35 4.72 1bd2B1 LEU 39 HB2 -0.05 -0.03 0.11 -0.04 1.64 1.63 1bd2B1 LEU 39 HB3 -0.08 0.02 -0.01 -0.04 1.64 1.52 1bd2B1 LEU 39 HG -0.04 -0.02 -0.16 -0.04 1.64 1.38 1bd2B1 LEU 39 HD13 -0.11 0.03 -0.20 -0.04 0.93 0.60 1bd2B1 LEU 39 HD23 -0.10 0.01 -0.14 -0.04 0.89 0.62 1bd2B1 LEU 40 H -0.00 0.63 0.17 -0.55 8.37 8.62 1bd2B1 LEU 40 HA -0.00 0.27 1.06 -0.75 4.35 4.92 1bd2B1 LEU 40 HB2 0.00 -0.12 -0.19 -0.04 1.64 1.29 1bd2B1 LEU 40 HB3 -0.01 -0.03 -0.41 -0.04 1.64 1.14 1bd2B1 LEU 40 HG -0.02 -0.03 -0.44 -0.04 1.64 1.10 1bd2B1 LEU 40 HD13 -0.01 0.01 -0.21 -0.04 0.93 0.68 1bd2B1 LEU 40 HD23 -0.02 0.06 -0.41 -0.04 0.89 0.47 1bd2B1 LYS 41 H -0.02 0.92 0.11 -0.55 8.42 8.88 1bd2B1 LYS 41 HA -0.28 0.22 0.95 -0.75 4.32 4.45 1bd2B1 LYS 41 HB2 0.04 -0.00 -0.10 -0.04 1.87 1.77 1bd2B1 LYS 41 HB3 -0.02 0.05 0.11 -0.04 1.79 1.88 1bd2B1 LYS 41 HG2 -0.13 -0.01 -0.16 -0.04 1.46 1.11 1bd2B1 LYS 41 HG3 -0.49 -0.00 -0.08 -0.04 1.46 0.85 1bd2B1 LYS 41 HD2 0.17 0.00 -0.06 -0.04 1.69 1.76 1bd2B1 LYS 41 HD3 0.03 0.00 -0.03 -0.04 1.68 1.64 1bd2B1 LYS 41 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.88 1bd2B1 LYS 41 HE3 -0.03 -0.03 -0.07 -0.04 2.99 2.82 1bd2B1 ASN 42 H -0.14 0.75 0.25 -0.55 8.53 8.83 1bd2B1 ASN 42 HA -0.06 0.04 0.34 -0.75 4.76 4.33 1bd2B1 ASN 42 HB2 -0.06 0.20 0.08 -0.04 2.88 3.06 1bd2B1 ASN 42 HB3 -0.04 0.01 0.24 -0.04 2.79 2.96 1bd2B1 ASN 42 HD21 -0.09 -0.04 -0.04 -0.04 7.03 6.82 1bd2B1 ASN 42 HD22 -0.07 0.07 -0.12 -0.04 7.74 7.59 1bd2B1 GLY 43 H -0.03 0.05 -0.46 -0.55 8.43 7.44 1bd2B1 GLY 43 HA2 -0.01 -0.01 0.19 -0.51 4.01 3.66 1bd2B1 GLY 43 HA3 -0.01 0.22 0.73 -0.51 4.01 4.43 1bd2B1 GLU 44 H -0.03 0.35 -0.50 -0.55 8.60 7.87 1bd2B1 ARG 45 H -0.01 0.12 0.14 -0.55 8.46 8.16 1bd2B1 ARG 45 HA -0.02 0.06 0.42 -0.75 4.34 4.05 1bd2B1 ARG 45 HB2 -0.02 -0.01 0.12 -0.04 1.90 1.94 1bd2B1 ARG 45 HB3 -0.01 -0.01 0.01 -0.04 1.80 1.74 1bd2B1 ARG 45 HG2 -0.02 0.14 0.03 -0.04 1.67 1.77 1bd2B1 ARG 45 HG3 -0.03 -0.06 -0.03 -0.04 1.67 1.52 1bd2B1 ARG 45 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1bd2B1 ARG 45 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.10 1bd2B1 ILE 46 H -0.01 0.64 0.37 -0.55 8.25 8.70 1bd2B1 ILE 46 HA 0.01 0.02 0.62 -0.75 4.18 4.07 1bd2B1 ILE 46 HB -0.01 0.01 0.06 -0.04 1.89 1.91 1bd2B1 ILE 46 HG12 0.05 -0.03 -0.12 -0.04 1.49 1.36 1bd2B1 ILE 46 HG13 0.02 0.10 -0.14 -0.04 1.21 1.14 1bd2B1 ILE 46 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.70 1bd2B1 ILE 46 HD13 0.03 -0.01 -0.26 -0.04 0.88 0.61 1bd2B1 GLU 47 H 0.00 0.09 0.13 -0.55 8.60 8.28 1bd2B1 LYS 48 H -0.00 0.06 0.05 -0.55 8.42 7.98 1bd2B1 LYS 48 HA -0.00 0.20 0.70 -0.75 4.32 4.45 1bd2B1 LYS 48 HB2 -0.01 -0.04 0.23 -0.04 1.87 2.01 1bd2B1 LYS 48 HB3 -0.01 0.03 0.11 -0.04 1.79 1.87 1bd2B1 LYS 48 HG2 -0.00 0.06 -0.03 -0.04 1.46 1.45 1bd2B1 LYS 48 HG3 -0.00 -0.08 0.04 -0.04 1.46 1.39 1bd2B1 LYS 48 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.68 1bd2B1 LYS 48 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 1bd2B1 LYS 48 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 1bd2B1 LYS 48 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1bd2B1 VAL 49 H 0.01 0.43 0.19 -0.55 8.24 8.32 1bd2B1 VAL 49 HA -0.03 0.13 0.79 -0.75 4.13 4.25 1bd2B1 VAL 49 HB 0.08 0.02 0.18 -0.04 2.12 2.36 1bd2B1 VAL 49 HG13 0.11 0.04 -0.10 -0.04 0.97 0.98 1bd2B1 VAL 49 HG23 -0.00 -0.01 -0.11 -0.04 0.95 0.78 1bd2B1 GLU 50 H -0.25 0.53 0.43 -0.55 8.60 8.76 1bd2B1 GLU 50 HA -0.20 0.15 0.77 -0.75 4.29 4.26 1bd2B1 GLU 50 HB2 -1.13 -0.01 0.16 -0.04 2.09 1.07 1bd2B1 GLU 50 HB3 -0.47 -0.03 0.23 -0.04 1.99 1.67 1bd2B1 GLU 50 HG2 -0.16 0.02 -0.12 -0.04 2.34 2.04 1bd2B1 GLU 50 HG3 -0.21 0.05 0.06 -0.04 2.34 2.21 1bd2B1 HIS 51 H -0.42 0.25 0.29 -0.55 8.41 7.98 1bd2B1 HIS 51 HA -0.21 0.29 0.70 -0.75 4.63 4.66 1bd2B1 HIS 51 HB2 -0.96 -0.10 0.07 -0.04 3.26 2.23 1bd2B1 HIS 51 HB3 -1.16 0.12 -0.01 -0.04 3.20 2.11 1bd2B1 HIS 51 HD2 -0.06 0.08 -0.07 -0.04 6.97 6.88 1bd2B1 HIS 51 HE1 -0.05 -0.07 0.01 -0.04 7.75 7.60 1bd2B1 SER 52 H 0.07 0.18 0.28 -0.55 8.46 8.44 1bd2B1 SER 52 HA 0.08 0.10 0.62 -0.75 4.49 4.54 1bd2B1 SER 52 HB2 0.11 0.04 0.16 -0.04 3.95 4.23 1bd2B1 SER 52 HB3 0.14 0.04 0.16 -0.04 3.93 4.23 1bd2B1 ASP 53 H 0.05 0.12 0.18 -0.55 8.40 8.19 1bd2B1 ASP 53 HA 0.05 0.09 0.72 -0.75 4.63 4.74 1bd2B1 ASP 53 HB2 0.01 -0.02 0.16 -0.04 2.71 2.83 1bd2B1 ASP 53 HB3 0.01 0.06 0.07 -0.04 2.70 2.80 1bd2B1 LEU 54 H 0.04 0.10 0.17 -0.55 8.37 8.13 1bd2B1 LEU 54 HA -0.02 0.06 0.39 -0.75 4.35 4.04 1bd2B1 LEU 54 HB2 -0.03 0.01 0.15 -0.04 1.64 1.74 1bd2B1 LEU 54 HB3 -0.00 -0.04 0.13 -0.04 1.64 1.68 1bd2B1 LEU 54 HG 0.10 0.10 -0.17 -0.04 1.64 1.62 1bd2B1 LEU 54 HD13 -0.15 0.00 0.02 -0.04 0.93 0.76 1bd2B1 LEU 54 HD23 -0.33 -0.02 -0.04 -0.04 0.89 0.46 1bd2B1 SER 55 H -0.19 0.27 0.35 -0.55 8.46 8.34 1bd2B1 SER 55 HA -0.09 0.12 0.59 -0.75 4.49 4.36 1bd2B1 SER 55 HB2 -0.18 0.14 -0.04 -0.04 3.95 3.82 1bd2B1 SER 55 HB3 -0.65 -0.02 0.06 -0.04 3.93 3.28 1bd2B1 PHE 56 H -0.61 0.25 0.22 -0.55 8.34 7.65 1bd2B1 PHE 56 HA -0.19 0.10 0.86 -0.75 4.62 4.64 1bd2B1 PHE 56 HB2 -0.20 0.06 -0.17 -0.04 3.15 2.81 1bd2B1 PHE 56 HB3 -0.32 0.03 -0.33 -0.04 3.06 2.40 1bd2B1 PHE 56 HD2 0.07 0.05 -0.29 -0.04 7.28 7.07 1bd2B1 PHE 56 HE2 0.17 -0.00 -0.06 -0.04 7.38 7.44 1bd2B1 PHE 56 HZ 0.26 -0.01 -0.03 -0.04 7.32 7.49 1bd2B1 SER 57 H 0.16 0.54 0.19 -0.55 8.46 8.80 1bd2B1 SER 57 HA 0.09 0.18 0.72 -0.75 4.49 4.72 1bd2B1 SER 57 HB2 0.03 -0.11 -0.00 -0.04 3.95 3.82 1bd2B1 SER 57 HB3 0.02 -0.02 0.13 -0.04 3.93 4.02 1bd2B1 LYS 58 H -0.07 0.16 0.15 -0.55 8.42 8.11 1bd2B1 ASP 59 H -0.13 -0.01 -0.42 -0.55 8.40 7.29 1bd2B1 ASP 59 HA -0.25 0.23 0.79 -0.75 4.63 4.64 1bd2B1 ASP 59 HB2 -0.02 0.08 0.16 -0.04 2.71 2.88 1bd2B1 ASP 59 HB3 -0.06 -0.01 0.02 -0.04 2.70 2.61 1bd2B1 TRP 60 H -0.34 0.60 -0.24 -0.55 7.97 7.44 1bd2B1 TRP 60 HA -0.20 0.05 0.25 -0.75 4.62 3.97 1bd2B1 TRP 60 HB2 -0.21 0.19 0.08 -0.04 3.23 3.26 1bd2B1 TRP 60 HB3 -0.33 -0.06 0.13 -0.04 3.23 2.93 1bd2B1 TRP 60 HD1 -0.10 0.07 -0.19 -0.04 7.22 6.96 1bd2B1 TRP 60 HE1 -0.05 -0.03 -0.03 -0.04 10.20 10.05 1bd2B1 TRP 60 HE3 -0.75 -0.01 -0.02 -0.04 7.59 6.77 1bd2B1 TRP 60 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.35 1bd2B1 TRP 60 HZ3 0.06 -0.03 -0.03 -0.04 7.13 7.09 1bd2B1 TRP 60 HH2 0.04 -0.03 -0.02 -0.04 7.19 7.14 1bd2B1 SER 61 H -0.03 -0.11 -0.43 -0.55 8.46 7.35 1bd2B1 SER 61 HA -0.20 0.31 0.53 -0.75 4.49 4.38 1bd2B1 SER 61 HB2 -0.03 -0.16 -0.05 -0.04 3.95 3.68 1bd2B1 SER 61 HB3 0.01 0.20 -0.19 -0.04 3.93 3.90 1bd2B1 PHE 62 H -0.43 0.56 0.25 -0.55 8.34 8.17 1bd2B1 PHE 62 HA -0.16 0.29 0.95 -0.75 4.62 4.95 1bd2B1 PHE 62 HB2 -1.43 -0.03 -0.05 -0.04 3.15 1.59 1bd2B1 PHE 62 HB3 -0.50 -0.01 0.04 -0.04 3.06 2.55 1bd2B1 PHE 62 HD2 -0.20 0.13 -0.19 -0.04 7.28 6.98 1bd2B1 PHE 62 HE2 -0.55 -0.07 -0.05 -0.04 7.38 6.68 1bd2B1 PHE 62 HZ -0.18 -0.02 -0.01 -0.04 7.32 7.06 1bd2B1 TYR 63 H -0.24 0.47 0.27 -0.55 8.29 8.24 1bd2B1 TYR 63 HA 0.15 0.26 0.82 -0.75 4.56 5.04 1bd2B1 TYR 63 HB2 -0.22 0.08 0.09 -0.04 3.06 2.97 1bd2B1 TYR 63 HB3 -0.02 -0.09 -0.07 -0.04 2.98 2.76 1bd2B1 TYR 63 HD2 0.11 -0.02 -0.29 -0.04 7.15 6.92 1bd2B1 TYR 63 HE2 0.05 0.03 -0.26 -0.04 6.85 6.63 1bd2B1 LEU 64 H 0.22 0.54 0.33 -0.55 8.37 8.90 1bd2B1 LEU 64 HA 0.18 0.14 0.80 -0.75 4.35 4.70 1bd2B1 LEU 64 HB2 0.30 -0.02 -0.00 -0.04 1.64 1.88 1bd2B1 LEU 64 HB3 0.08 0.01 -0.10 -0.04 1.64 1.59 1bd2B1 LEU 64 HG 0.25 -0.06 -0.34 -0.04 1.64 1.45 1bd2B1 LEU 64 HD13 0.17 0.01 -0.05 -0.04 0.93 1.02 1bd2B1 LEU 64 HD23 0.03 0.02 -0.07 -0.04 0.89 0.83 1bd2B1 LEU 65 H 0.15 0.08 0.17 -0.55 8.37 8.23 1bd2B1 LEU 65 HA 0.33 0.39 1.24 -0.75 4.35 5.57 1bd2B1 LEU 65 HB2 0.42 0.02 -0.06 -0.04 1.64 1.98 1bd2B1 LEU 65 HB3 0.21 -0.09 0.13 -0.04 1.64 1.85 1bd2B1 LEU 65 HG 0.20 -0.03 -0.41 -0.04 1.64 1.36 1bd2B1 LEU 65 HD13 0.15 0.12 -0.03 -0.04 0.93 1.13 1bd2B1 LEU 65 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 1bd2B1 TYR 66 H 0.37 0.56 0.31 -0.55 8.29 8.97 1bd2B1 TYR 66 HA 0.14 0.28 1.03 -0.75 4.56 5.26 1bd2B1 TYR 66 HB2 0.02 -0.08 0.13 -0.04 3.06 3.09 1bd2B1 TYR 66 HB3 0.00 0.05 -0.01 -0.04 2.98 2.98 1bd2B1 TYR 66 HD2 0.03 0.04 -0.11 -0.04 7.15 7.07 1bd2B1 TYR 66 HE2 -0.08 -0.01 -0.06 -0.04 6.85 6.66 1bd2B1 TYR 67 H -0.11 0.37 0.13 -0.55 8.29 8.13 1bd2B1 TYR 67 HA -0.02 0.52 1.08 -0.75 4.56 5.39 1bd2B1 TYR 67 HB2 0.06 -0.06 -0.03 -0.04 3.06 2.99 1bd2B1 TYR 67 HB3 -0.03 0.01 -0.25 -0.04 2.98 2.67 1bd2B1 TYR 67 HD2 0.03 0.02 -0.27 -0.04 7.15 6.89 1bd2B1 TYR 67 HE2 -0.05 0.01 -0.15 -0.04 6.85 6.62 1bd2B1 THR 68 H 0.16 0.42 0.29 -0.55 8.28 8.60 1bd2B1 THR 68 HA 0.08 0.07 0.66 -0.75 4.39 4.44 1bd2B1 THR 68 HB -0.03 0.05 -0.10 -0.04 4.32 4.20 1bd2B1 THR 68 HG23 -0.16 0.02 -0.10 -0.04 1.22 0.94 1bd2B1 GLU 69 H -0.02 0.12 0.20 -0.55 8.60 8.35 1bd2B1 GLU 69 HA -0.88 0.17 0.73 -0.75 4.29 3.55 1bd2B1 GLU 69 HB2 -0.16 -0.02 0.08 -0.04 2.09 1.95 1bd2B1 GLU 69 HB3 -0.40 0.02 0.13 -0.04 1.99 1.70 1bd2B1 GLU 69 HG2 -0.64 0.01 0.05 -0.04 2.34 1.71 1bd2B1 GLU 69 HG3 -0.01 -0.01 0.11 -0.04 2.34 2.40 1bd2B1 PHE 70 H -0.17 0.62 0.33 -0.55 8.34 8.56 1bd2B1 PHE 70 HA -0.16 0.00 0.29 -0.75 4.62 4.00 1bd2B1 PHE 70 HB2 -0.27 -0.02 0.01 -0.04 3.15 2.83 1bd2B1 PHE 70 HB3 -0.30 0.19 -0.35 -0.04 3.06 2.56 1bd2B1 PHE 70 HD2 -0.90 0.00 -0.39 -0.04 7.28 5.96 1bd2B1 PHE 70 HE2 -0.85 0.01 -0.28 -0.04 7.38 6.23 1bd2B1 PHE 70 HZ -1.51 -0.02 -0.15 -0.04 7.32 5.60 1bd2B1 THR 71 H -0.07 0.20 0.01 -0.55 8.28 7.86 1bd2B1 THR 71 HA -0.32 0.35 0.63 -0.75 4.39 4.30 1bd2B1 THR 71 HB -0.05 -0.05 0.08 -0.04 4.32 4.26 1bd2B1 THR 71 HG23 -0.06 0.02 -0.28 -0.04 1.22 0.85 1bd2B1 PRO 72 HA -0.03 0.06 0.38 -0.51 4.44 4.33 1bd2B1 PRO 72 HB2 0.04 -0.06 -0.29 -0.04 2.28 1.93 1bd2B1 PRO 72 HB3 0.30 0.04 -0.05 -0.04 2.02 2.27 1bd2B1 PRO 72 HG2 -0.21 -0.02 -0.06 -0.04 2.03 1.70 1bd2B1 PRO 72 HG3 -1.32 0.02 -0.10 -0.04 2.03 0.58 1bd2B1 PRO 72 HD2 -0.26 0.23 0.15 -0.04 3.68 3.75 1bd2B1 PRO 72 HD3 -0.71 0.36 0.23 -0.04 3.65 3.49 1bd2B1 THR 73 H 0.31 0.35 0.20 -0.55 8.28 8.59 1bd2B1 THR 73 HA 0.07 0.10 0.83 -0.75 4.39 4.65 1bd2B1 THR 73 HB 0.15 0.02 0.05 -0.04 4.32 4.50 1bd2B1 THR 73 HG23 0.06 -0.09 0.02 -0.04 1.22 1.18 1bd2B1 GLU 74 H 0.06 0.17 0.15 -0.55 8.60 8.44 1bd2B1 LYS 75 H 0.06 -0.05 -0.19 -0.55 8.42 7.69 1bd2B1 LYS 75 HA 0.04 0.27 0.77 -0.75 4.32 4.64 1bd2B1 LYS 75 HB2 0.02 0.04 0.04 -0.04 1.87 1.92 1bd2B1 LYS 75 HB3 0.02 0.02 0.01 -0.04 1.79 1.80 1bd2B1 LYS 75 HG2 0.04 -0.14 0.05 -0.04 1.46 1.37 1bd2B1 LYS 75 HG3 0.02 0.05 -0.05 -0.04 1.46 1.44 1bd2B1 LYS 75 HD2 0.02 0.05 -0.00 -0.04 1.69 1.71 1bd2B1 LYS 75 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 1bd2B1 LYS 75 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 1bd2B1 LYS 75 HE3 0.03 -0.10 0.04 -0.04 2.99 2.92 1bd2B1 ASP 76 H 0.10 0.01 -0.18 -0.55 8.40 7.78 1bd2B1 ASP 76 HA -0.03 0.15 0.78 -0.75 4.63 4.77 1bd2B1 ASP 76 HB2 0.16 -0.06 0.09 -0.04 2.71 2.87 1bd2B1 ASP 76 HB3 -0.26 0.04 -0.10 -0.04 2.70 2.34 1bd2B1 GLU 77 H -0.10 0.14 0.19 -0.55 8.60 8.28 1bd2B1 GLU 77 HA 0.14 0.20 0.83 -0.75 4.29 4.71 1bd2B1 GLU 77 HB2 -0.02 -0.11 0.16 -0.04 2.09 2.08 1bd2B1 GLU 77 HB3 0.05 0.05 -0.00 -0.04 1.99 2.04 1bd2B1 GLU 77 HG2 0.05 0.07 -0.09 -0.04 2.34 2.33 1bd2B1 GLU 77 HG3 0.01 0.06 -0.03 -0.04 2.34 2.34 1bd2B1 TYR 78 H 0.45 0.23 0.25 -0.55 8.29 8.66 1bd2B1 TYR 78 HA 0.05 0.32 1.13 -0.75 4.56 5.30 1bd2B1 TYR 78 HB2 0.17 -0.05 0.09 -0.04 3.06 3.24 1bd2B1 TYR 78 HB3 -0.18 0.08 0.04 -0.04 2.98 2.88 1bd2B1 TYR 78 HD2 0.15 0.09 -0.07 -0.04 7.15 7.28 1bd2B1 TYR 78 HE2 0.16 -0.03 -0.10 -0.04 6.85 6.84 1bd2B1 ALA 79 H 0.10 0.63 0.38 -0.55 8.40 8.97 1bd2B1 ALA 79 HA 0.13 0.18 0.83 -0.75 4.34 4.73 1bd2B1 ALA 79 HB3 0.05 -0.03 -0.14 -0.04 1.41 1.25 1bd2B1 CYS 80 H 0.04 0.46 0.21 -0.55 8.50 8.65 1bd2B1 CYS 80 HA -0.04 0.27 0.97 -0.75 4.58 5.03 1bd2B1 CYS 80 HB2 -0.01 0.01 -0.10 -0.04 2.97 2.83 1bd2B1 CYS 80 HB3 0.01 -0.04 0.10 -0.04 2.97 3.00 1bd2B1 ARG 81 H -0.06 0.67 0.24 -0.55 8.46 8.75 1bd2B1 ARG 81 HA -0.03 0.28 1.00 -0.75 4.34 4.83 1bd2B1 ARG 81 HB2 -0.03 -0.05 -0.03 -0.04 1.90 1.75 1bd2B1 ARG 81 HB3 -0.06 -0.08 0.10 -0.04 1.80 1.72 1bd2B1 ARG 81 HG2 -0.05 -0.01 -0.33 -0.04 1.67 1.24 1bd2B1 ARG 81 HG3 -0.03 0.08 -0.16 -0.04 1.67 1.52 1bd2B1 ARG 81 HD2 -0.03 0.01 -0.10 -0.04 3.22 3.06 1bd2B1 ARG 81 HD3 -0.02 -0.01 -0.10 -0.04 3.22 3.05 1bd2B1 VAL 82 H -0.05 0.78 0.33 -0.55 8.24 8.75 1bd2B1 VAL 82 HA -0.12 0.35 1.13 -0.75 4.13 4.73 1bd2B1 VAL 82 HB -0.07 0.02 0.11 -0.04 2.12 2.14 1bd2B1 VAL 82 HG13 -0.14 -0.02 -0.15 -0.04 0.97 0.62 1bd2B1 VAL 82 HG23 -0.12 -0.02 -0.23 -0.04 0.95 0.55 1bd2B1 ASN 83 H -0.08 0.72 0.40 -0.55 8.53 9.02 1bd2B1 ASN 83 HA -0.01 0.11 0.74 -0.75 4.76 4.84 1bd2B1 ASN 83 HB2 -0.04 0.00 -0.14 -0.04 2.88 2.66 1bd2B1 ASN 83 HB3 -0.04 -0.07 0.05 -0.04 2.79 2.69 1bd2B1 ASN 83 HD21 -0.02 0.04 -0.07 -0.04 7.03 6.94 1bd2B1 ASN 83 HD22 -0.03 -0.04 -0.07 -0.04 7.74 7.56 1bd2B1 HIS 84 H 0.05 0.39 0.21 -0.55 8.41 8.51 1bd2B1 HIS 84 HA -0.03 0.19 0.56 -0.75 4.63 4.58 1bd2B1 HIS 84 HB2 -0.11 0.09 -0.18 -0.04 3.26 3.02 1bd2B1 HIS 84 HB3 -0.03 -0.08 -0.01 -0.04 3.20 3.03 1bd2B1 HIS 84 HD2 -0.03 0.05 -0.01 -0.04 6.97 6.93 1bd2B1 HIS 84 HE1 0.16 0.21 -0.17 -0.04 7.75 7.90 1bd2B1 VAL 85 H -0.49 0.26 0.13 -0.55 8.24 7.59 1bd2B1 VAL 85 HA -0.04 0.12 0.27 -0.75 4.13 3.73 1bd2B1 VAL 85 HB -0.03 0.04 0.06 -0.04 2.12 2.14 1bd2B1 VAL 85 HG13 -0.09 0.00 0.04 -0.04 0.97 0.88 1bd2B1 VAL 85 HG23 -0.22 0.02 0.04 -0.04 0.95 0.75 1bd2B1 THR 86 H 0.38 0.02 -0.46 -0.55 8.28 7.66 1bd2B1 THR 86 HA 0.10 0.12 0.49 -0.75 4.39 4.35 1bd2B1 THR 86 HB 0.10 0.00 -0.01 -0.04 4.32 4.36 1bd2B1 THR 86 HG23 0.18 0.00 -0.25 -0.04 1.22 1.11 1bd2B1 LEU 87 H 0.10 0.46 -0.18 -0.55 8.37 8.21 1bd2B1 LEU 87 HA 0.03 0.08 0.81 -0.75 4.35 4.51 1bd2B1 LEU 87 HB2 0.04 -0.06 0.19 -0.04 1.64 1.76 1bd2B1 LEU 87 HB3 0.02 0.25 0.10 -0.04 1.64 1.97 1bd2B1 LEU 87 HG 0.05 -0.12 -0.09 -0.04 1.64 1.44 1bd2B1 LEU 87 HD13 -0.00 -0.04 -0.05 -0.04 0.93 0.80 1bd2B1 LEU 87 HD23 0.01 0.03 -0.01 -0.04 0.89 0.87 1bd2B1 SER 88 H 0.02 0.17 0.19 -0.55 8.46 8.29 1bd2B1 SER 88 HA 0.01 0.10 0.40 -0.75 4.49 4.25 1bd2B1 SER 88 HB2 0.01 -0.01 0.09 -0.04 3.95 3.99 1bd2B1 SER 88 HB3 0.01 0.02 0.11 -0.04 3.93 4.03 1bd2B1 GLN 89 H 0.01 0.15 -0.32 -0.55 8.47 7.76 1bd2B1 GLN 89 HA -0.00 0.13 0.51 -0.75 4.36 4.25 1bd2B1 GLN 89 HB2 -0.00 0.04 0.04 -0.04 2.15 2.20 1bd2B1 GLN 89 HB3 0.00 0.05 -0.17 -0.04 2.02 1.86 1bd2B1 GLN 89 HG2 0.01 -0.11 -0.11 -0.04 2.40 2.14 1bd2B1 GLN 89 HG3 0.00 0.04 -0.33 -0.04 2.39 2.06 1bd2B1 GLN 89 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.89 1bd2B1 GLN 89 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.57 1bd2B1 PRO 90 HA -0.01 0.14 0.62 -0.51 4.44 4.68 1bd2B1 PRO 90 HB2 -0.02 -0.04 0.02 -0.04 2.28 2.20 1bd2B1 PRO 90 HB3 -0.03 0.04 -0.06 -0.04 2.02 1.94 1bd2B1 PRO 90 HG2 -0.02 0.02 0.03 -0.04 2.03 2.02 1bd2B1 PRO 90 HG3 -0.02 0.02 0.02 -0.04 2.03 2.02 1bd2B1 PRO 90 HD2 -0.01 0.09 0.16 -0.04 3.68 3.88 1bd2B1 PRO 90 HD3 -0.01 0.14 0.17 -0.04 3.65 3.91 1bd2B1 LYS 91 H -0.02 0.36 0.36 -0.55 8.42 8.57 1bd2B1 LYS 91 HA -0.00 0.05 0.62 -0.75 4.32 4.24 1bd2B1 LYS 91 HB2 -0.01 0.02 0.14 -0.04 1.87 1.98 1bd2B1 LYS 91 HB3 -0.02 -0.07 0.18 -0.04 1.79 1.84 1bd2B1 LYS 91 HG2 -0.00 -0.02 -0.02 -0.04 1.46 1.37 1bd2B1 LYS 91 HG3 0.00 0.04 -0.17 -0.04 1.46 1.29 1bd2B1 LYS 91 HD2 0.01 0.01 0.07 -0.04 1.69 1.73 1bd2B1 LYS 91 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1bd2B1 LYS 91 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1bd2B1 LYS 91 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1bd2B1 ILE 92 H 0.00 0.20 0.23 -0.55 8.25 8.13 1bd2B1 ILE 92 HA -0.00 0.22 0.95 -0.75 4.18 4.59 1bd2B1 ILE 92 HB 0.01 -0.01 0.11 -0.04 1.89 1.96 1bd2B1 ILE 92 HG12 -0.00 0.12 -0.24 -0.04 1.49 1.33 1bd2B1 ILE 92 HG13 0.00 -0.00 -0.03 -0.04 1.21 1.13 1bd2B1 ILE 92 HG23 0.02 -0.03 -0.22 -0.04 0.93 0.66 1bd2B1 ILE 92 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 1bd2B1 VAL 93 H 0.02 0.50 0.21 -0.55 8.24 8.43 1bd2B1 VAL 93 HA 0.05 0.16 0.96 -0.75 4.13 4.55 1bd2B1 VAL 93 HB 0.05 -0.01 0.10 -0.04 2.12 2.22 1bd2B1 VAL 93 HG13 0.10 0.01 -0.10 -0.04 0.97 0.94 1bd2B1 VAL 93 HG23 0.03 0.00 -0.21 -0.04 0.95 0.73 1bd2B1 LYS 94 H 0.07 0.16 0.12 -0.55 8.42 8.21 1bd2B1 LYS 94 HA 0.13 0.10 0.83 -0.75 4.32 4.63 1bd2B1 LYS 94 HB2 0.07 -0.02 0.05 -0.04 1.87 1.93 1bd2B1 LYS 94 HB3 0.11 0.09 0.06 -0.04 1.79 2.00 1bd2B1 LYS 94 HG2 0.06 -0.01 -0.08 -0.04 1.46 1.39 1bd2B1 LYS 94 HG3 0.05 -0.02 -0.06 -0.04 1.46 1.39 1bd2B1 LYS 94 HD2 0.04 0.01 -0.02 -0.04 1.69 1.67 1bd2B1 LYS 94 HD3 0.05 0.00 -0.04 -0.04 1.68 1.65 1bd2B1 LYS 94 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.89 1bd2B1 LYS 94 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 1bd2B1 TRP 95 H 0.36 0.62 0.32 -0.55 7.97 8.72 1bd2B1 TRP 95 HA 0.08 0.15 0.64 -0.75 4.62 4.73 1bd2B1 TRP 95 HB2 0.07 0.01 -0.11 -0.04 3.23 3.16 1bd2B1 TRP 95 HB3 0.15 -0.02 0.15 -0.04 3.23 3.47 1bd2B1 TRP 95 HD1 0.10 0.20 -0.32 -0.04 7.22 7.16 1bd2B1 TRP 95 HE1 0.15 -0.09 -0.09 -0.04 10.20 10.13 1bd2B1 TRP 95 HE3 0.32 -0.03 0.02 -0.04 7.59 7.86 1bd2B1 TRP 95 HZ2 0.18 0.01 -0.01 -0.04 7.44 7.58 1bd2B1 TRP 95 HZ3 0.31 0.03 -0.00 -0.04 7.13 7.43 1bd2B1 TRP 95 HH2 0.11 -0.02 -0.05 -0.04 7.19 7.19 1bd2B1 ASP 96 H -0.08 0.32 0.17 -0.55 8.40 8.26 1bd2B1 ASP 96 HA -0.35 0.18 0.87 -0.75 4.63 4.57 1bd2B1 ASP 96 HB2 -0.07 0.09 -0.06 -0.04 2.71 2.63 1bd2B1 ASP 96 HB3 -0.08 0.03 0.16 -0.04 2.70 2.77 1bd2B1 ARG 97 H -0.77 0.25 0.09 -0.55 8.46 7.48 1bd2B1 ARG 97 HA -0.55 0.06 0.34 -0.75 4.34 3.44 1bd2B1 ARG 97 HB2 -0.19 0.03 0.20 -0.04 1.90 1.90 1bd2B1 ARG 97 HB3 -0.95 0.01 0.11 -0.04 1.80 0.93 1bd2B1 ARG 97 HG2 -0.40 -0.01 0.10 -0.04 1.67 1.31 1bd2B1 ARG 97 HG3 -0.21 0.03 -0.07 -0.04 1.67 1.37 1bd2B1 ARG 97 HD2 -0.10 0.01 -0.00 -0.04 3.22 3.09 1bd2B1 ARG 97 HD3 -0.09 0.06 0.04 -0.04 3.22 3.19 1bd2B1 ASP 98 H -0.19 0.04 -0.73 -0.55 8.40 6.98 1bd2B1 ASP 98 HA -0.04 0.20 0.79 -0.75 4.63 4.83 1bd2B1 ASP 98 HB2 -0.07 -0.00 -0.02 -0.04 2.71 2.58 1bd2B1 ASP 98 HB3 -0.04 0.04 0.14 -0.04 2.70 2.79 1bd2B1 MET 99 H -0.05 0.42 -0.05 -0.55 8.47 8.25 1bd2B1 MET 99 HA 0.01 0.21 0.69 -0.75 4.52 4.67 1bd2B1 MET 99 HB2 0.02 0.05 0.15 -0.04 2.15 2.33 1bd2B1 MET 99 HB3 0.05 0.03 0.11 -0.04 2.03 2.19 1bd2B1 MET 99 HG2 0.01 0.05 0.01 -0.04 2.63 2.65 1bd2B1 MET 99 HG3 -0.02 -0.07 -0.32 -0.04 2.56 2.11 1bd2B1 MET 99 HE3 0.02 0.00 0.02 -0.04 2.10 2.10