============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 20 1.000 11.918 7.359 45.408 -99.200 -91.000 TRP 32 1.040 4.244 5.693 50.209 -99.200 -91.000 TRP6 32 1.020 5.954 6.777 51.426 -99.200 -91.000 HIS 43 0.900 5.160 -4.077 33.464 -99.200 -91.000 PHE 45 1.000 9.784 1.225 40.972 -99.200 -91.000 HIS 46 0.900 15.880 -1.540 36.266 -99.200 -91.000 HIS 48 0.900 17.617 3.456 33.575 -99.200 -91.000 PHE 50 1.000 23.804 11.047 33.126 -99.200 -91.000 HIS 63 0.900 19.622 -0.797 36.689 -99.200 -91.000 PHE 64 1.000 23.107 6.304 40.940 -99.200 -91.000 HIS 70 0.900 23.450 -2.341 36.970 -99.200 -91.000 HIS 100 0.900 25.420 3.532 47.065 -99.200 -91.000 HIS 110 0.900 13.488 -0.575 32.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h2pB1 ALA 1 HA 0.01 -0.06 0.27 -0.75 4.34 3.81 3h2pB1 ALA 1 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 3h2pB1 THR 2 H 0.03 0.29 0.19 -0.55 8.28 8.24 3h2pB1 THR 2 HA 0.05 0.35 0.97 -0.75 4.39 5.00 3h2pB1 THR 2 HB 0.06 -0.07 0.01 -0.04 4.32 4.27 3h2pB1 THR 2 HG23 0.03 0.03 -0.06 -0.04 1.22 1.17 3h2pB1 LYS 3 H 0.04 0.33 0.22 -0.55 8.42 8.46 3h2pB1 LYS 3 HA 0.10 0.32 0.98 -0.75 4.32 4.96 3h2pB1 LYS 3 HB2 0.06 -0.15 -0.00 -0.04 1.87 1.73 3h2pB1 LYS 3 HB3 0.06 0.10 0.05 -0.04 1.79 1.95 3h2pB1 LYS 3 HG2 0.16 0.09 0.12 -0.04 1.46 1.78 3h2pB1 LYS 3 HG3 0.10 -0.09 -0.33 -0.04 1.46 1.09 3h2pB1 LYS 3 HD2 0.14 -0.02 -0.05 -0.04 1.69 1.72 3h2pB1 LYS 3 HD3 0.09 -0.03 -0.09 -0.04 1.68 1.61 3h2pB1 LYS 3 HE2 0.07 0.01 -0.06 -0.04 2.99 2.97 3h2pB1 LYS 3 HE3 0.22 0.04 -0.03 -0.04 2.99 3.17 3h2pB1 ALA 4 H 0.10 0.66 0.37 -0.55 8.40 8.99 3h2pB1 ALA 4 HA 0.01 0.12 0.95 -0.75 4.34 4.66 3h2pB1 ALA 4 HB3 -0.08 -0.00 -0.06 -0.04 1.41 1.23 3h2pB1 VAL 5 H 0.02 0.60 0.33 -0.55 8.24 8.65 3h2pB1 VAL 5 HA 0.05 0.28 0.93 -0.75 4.13 4.64 3h2pB1 VAL 5 HB -0.03 -0.01 -0.17 -0.04 2.12 1.87 3h2pB1 VAL 5 HG13 -0.01 -0.00 -0.15 -0.04 0.97 0.77 3h2pB1 VAL 5 HG23 -0.06 -0.00 -0.05 -0.04 0.95 0.80 3h2pB1 CYS 6 H 0.02 0.53 0.30 -0.55 8.50 8.81 3h2pB1 CYS 6 HA 0.03 0.22 0.84 -0.75 4.58 4.92 3h2pB1 CYS 6 HB2 0.16 -0.01 -0.26 -0.04 2.97 2.83 3h2pB1 CYS 6 HB3 0.16 -0.05 -0.02 -0.04 2.97 3.02 3h2pB1 VAL 7 H 0.00 0.22 0.13 -0.55 8.24 8.05 3h2pB1 VAL 7 HA -0.01 0.24 1.08 -0.75 4.13 4.69 3h2pB1 VAL 7 HB -0.01 -0.03 0.20 -0.04 2.12 2.23 3h2pB1 VAL 7 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.85 3h2pB1 VAL 7 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 3h2pB1 LEU 8 H -0.00 0.64 0.20 -0.55 8.37 8.67 3h2pB1 LEU 8 HA -0.01 0.17 0.36 -0.75 4.35 4.12 3h2pB1 LEU 8 HB2 -0.00 -0.10 -0.03 -0.04 1.64 1.46 3h2pB1 LEU 8 HB3 -0.01 -0.01 -0.30 -0.04 1.64 1.28 3h2pB1 LEU 8 HG 0.04 -0.01 -0.36 -0.04 1.64 1.26 3h2pB1 LEU 8 HD13 0.09 -0.01 -0.32 -0.04 0.93 0.65 3h2pB1 LEU 8 HD23 0.03 -0.01 -0.41 -0.04 0.89 0.47 3h2pB1 LYS 9 H -0.02 0.64 0.41 -0.55 8.42 8.89 3h2pB1 LYS 9 HA -0.02 0.28 0.77 -0.75 4.32 4.58 3h2pB1 LYS 9 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.87 3h2pB1 LYS 9 HB3 -0.02 0.05 0.14 -0.04 1.79 1.93 3h2pB1 LYS 9 HG2 -0.02 0.05 0.06 -0.04 1.46 1.51 3h2pB1 LYS 9 HG3 -0.01 -0.05 -0.58 -0.04 1.46 0.78 3h2pB1 LYS 9 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 3h2pB1 LYS 9 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 3h2pB1 LYS 9 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.85 3h2pB1 LYS 9 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 3h2pB1 GLY 10 H -0.03 0.37 0.25 -0.55 8.43 8.48 3h2pB1 GLY 10 HA2 -0.03 0.03 0.71 -0.51 4.01 4.21 3h2pB1 GLY 10 HA3 -0.03 0.32 0.60 -0.51 4.01 4.39 3h2pB1 ASP 11 H -0.02 0.16 0.23 -0.55 8.40 8.22 3h2pB1 ASP 11 HA -0.01 0.10 0.58 -0.75 4.63 4.55 3h2pB1 ASP 11 HB2 -0.01 -0.01 0.15 -0.04 2.71 2.79 3h2pB1 ASP 11 HB3 -0.01 0.01 0.10 -0.04 2.70 2.76 3h2pB1 GLY 12 H -0.02 0.03 -0.16 -0.55 8.43 7.74 3h2pB1 GLY 12 HA2 -0.01 0.19 0.82 -0.51 4.01 4.49 3h2pB1 GLY 12 HA3 -0.02 0.00 0.38 -0.51 4.01 3.86 3h2pB1 PRO 13 HA -0.02 0.15 0.44 -0.51 4.44 4.50 3h2pB1 PRO 13 HB2 -0.02 -0.01 0.11 -0.04 2.28 2.32 3h2pB1 PRO 13 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 3h2pB1 PRO 13 HG2 -0.03 0.26 0.06 -0.04 2.03 2.29 3h2pB1 PRO 13 HG3 -0.01 -0.00 0.07 -0.04 2.03 2.05 3h2pB1 PRO 13 HD2 -0.02 0.08 0.20 -0.04 3.68 3.89 3h2pB1 PRO 13 HD3 -0.01 0.09 0.21 -0.04 3.65 3.90 3h2pB1 VAL 14 H -0.04 -0.01 -0.29 -0.55 8.24 7.36 3h2pB1 VAL 14 HA -0.05 0.32 0.55 -0.75 4.13 4.19 3h2pB1 VAL 14 HB -0.05 -0.03 -0.18 -0.04 2.12 1.81 3h2pB1 VAL 14 HG13 -0.08 -0.01 -0.33 -0.04 0.97 0.52 3h2pB1 VAL 14 HG23 -0.08 -0.01 -0.20 -0.04 0.95 0.62 3h2pB1 GLN 15 H -0.04 0.55 0.36 -0.55 8.47 8.79 3h2pB1 GLN 15 HA -0.03 0.29 0.67 -0.75 4.36 4.54 3h2pB1 GLN 15 HB2 -0.02 -0.03 0.10 -0.04 2.15 2.16 3h2pB1 GLN 15 HB3 -0.02 0.07 -0.07 -0.04 2.02 1.95 3h2pB1 GLN 15 HG2 -0.03 0.22 -0.02 -0.04 2.40 2.53 3h2pB1 GLN 15 HG3 -0.02 -0.13 -0.03 -0.04 2.39 2.16 3h2pB1 GLN 15 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.84 3h2pB1 GLN 15 HE22 -0.02 0.06 -0.02 -0.04 7.69 7.67 3h2pB1 GLY 16 H -0.02 0.52 0.36 -0.55 8.43 8.75 3h2pB1 GLY 16 HA2 -0.03 0.07 0.63 -0.51 4.01 4.17 3h2pB1 GLY 16 HA3 -0.03 0.06 0.50 -0.51 4.01 4.03 3h2pB1 ILE 17 H -0.04 0.42 0.36 -0.55 8.25 8.44 3h2pB1 ILE 17 HA -0.03 0.32 1.06 -0.75 4.18 4.77 3h2pB1 ILE 17 HB -0.05 -0.06 0.19 -0.04 1.89 1.93 3h2pB1 ILE 17 HG12 -0.03 0.04 0.07 -0.04 1.49 1.53 3h2pB1 ILE 17 HG13 -0.02 -0.06 -0.35 -0.04 1.21 0.74 3h2pB1 ILE 17 HG23 -0.08 -0.00 -0.12 -0.04 0.93 0.69 3h2pB1 ILE 17 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 3h2pB1 ILE 18 H -0.05 0.64 0.31 -0.55 8.25 8.59 3h2pB1 ILE 18 HA -0.24 0.24 1.02 -0.75 4.18 4.44 3h2pB1 ILE 18 HB -0.01 -0.04 -0.03 -0.04 1.89 1.77 3h2pB1 ILE 18 HG12 0.01 -0.09 -0.53 -0.04 1.49 0.85 3h2pB1 ILE 18 HG13 0.24 0.00 -0.29 -0.04 1.21 1.12 3h2pB1 ILE 18 HG23 -0.46 -0.00 -0.27 -0.04 0.93 0.16 3h2pB1 ILE 18 HD13 -0.07 0.02 -0.32 -0.04 0.88 0.47 3h2pB1 ASN 19 H -0.72 0.87 0.43 -0.55 8.53 8.55 3h2pB1 ASN 19 HA -0.38 0.20 1.04 -0.75 4.76 4.87 3h2pB1 ASN 19 HB2 -2.64 -0.02 0.13 -0.04 2.88 0.30 3h2pB1 ASN 19 HB3 -1.22 0.02 0.07 -0.04 2.79 1.62 3h2pB1 ASN 19 HD21 -0.28 -0.05 -0.05 -0.04 7.03 6.62 3h2pB1 ASN 19 HD22 -1.17 0.10 -0.01 -0.04 7.74 6.62 3h2pB1 PHE 20 H -0.06 0.69 0.37 -0.55 8.34 8.79 3h2pB1 PHE 20 HA -0.03 0.39 1.01 -0.75 4.62 5.23 3h2pB1 PHE 20 HB2 -0.05 -0.16 0.02 -0.04 3.15 2.92 3h2pB1 PHE 20 HB3 0.01 0.03 -0.13 -0.04 3.06 2.93 3h2pB1 PHE 20 HD2 -0.04 0.01 -0.35 -0.04 7.28 6.86 3h2pB1 PHE 20 HE2 -0.04 0.00 -0.26 -0.04 7.38 7.04 3h2pB1 PHE 20 HZ -0.08 -0.01 -0.23 -0.04 7.32 6.96 3h2pB1 GLU 21 H 0.31 0.63 0.32 -0.55 8.60 9.32 3h2pB1 GLU 21 HA 0.19 0.27 1.00 -0.75 4.29 4.99 3h2pB1 GLU 21 HB2 0.51 -0.00 -0.06 -0.04 2.09 2.50 3h2pB1 GLU 21 HB3 0.41 -0.06 0.13 -0.04 1.99 2.42 3h2pB1 GLU 21 HG2 0.15 -0.11 -0.11 -0.04 2.34 2.23 3h2pB1 GLU 21 HG3 0.17 0.17 0.09 -0.04 2.34 2.73 3h2pB1 GLN 22 H 0.12 0.88 0.15 -0.55 8.47 9.07 3h2pB1 GLN 22 HA 0.10 0.25 0.87 -0.75 4.36 4.83 3h2pB1 GLN 22 HB2 0.10 -0.06 -0.19 -0.04 2.15 1.96 3h2pB1 GLN 22 HB3 0.07 0.02 0.10 -0.04 2.02 2.17 3h2pB1 GLN 22 HG2 0.05 0.10 -0.14 -0.04 2.40 2.37 3h2pB1 GLN 22 HG3 0.07 0.28 -0.20 -0.04 2.39 2.50 3h2pB1 GLN 22 HE21 0.04 -0.15 0.06 -0.04 6.97 6.88 3h2pB1 GLN 22 HE22 0.05 0.75 -0.02 -0.04 7.69 8.43 3h2pB1 LYS 23 H 0.07 0.16 0.04 -0.55 8.42 8.15 3h2pB1 LYS 23 HA 0.05 0.07 0.43 -0.75 4.32 4.12 3h2pB1 LYS 23 HB2 0.04 0.00 0.08 -0.04 1.87 1.96 3h2pB1 LYS 23 HB3 0.04 0.00 0.05 -0.04 1.79 1.83 3h2pB1 LYS 23 HG2 0.07 -0.03 0.01 -0.04 1.46 1.47 3h2pB1 LYS 23 HG3 0.04 0.00 0.02 -0.04 1.46 1.48 3h2pB1 LYS 23 HD2 0.04 0.00 0.04 -0.04 1.69 1.73 3h2pB1 LYS 23 HD3 0.06 0.01 -0.01 -0.04 1.68 1.70 3h2pB1 LYS 23 HE2 0.07 0.00 -0.02 -0.04 2.99 3.00 3h2pB1 LYS 23 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 3h2pB1 GLU 24 H 0.04 0.13 -0.21 -0.55 8.60 8.02 3h2pB1 GLU 24 HA 0.02 0.16 0.93 -0.75 4.29 4.64 3h2pB1 GLU 24 HB2 0.03 -0.03 0.05 -0.04 2.09 2.10 3h2pB1 GLU 24 HB3 0.02 0.09 -0.02 -0.04 1.99 2.04 3h2pB1 GLU 24 HG2 0.02 0.02 -0.03 -0.04 2.34 2.31 3h2pB1 GLU 24 HG3 0.02 0.07 -0.17 -0.04 2.34 2.22 3h2pB1 SER 25 H 0.02 0.12 0.10 -0.55 8.46 8.15 3h2pB1 SER 25 HA 0.02 0.06 0.40 -0.75 4.49 4.21 3h2pB1 SER 25 HB2 0.01 -0.02 0.11 -0.04 3.95 4.01 3h2pB1 SER 25 HB3 0.01 -0.00 0.00 -0.04 3.93 3.90 3h2pB1 ASN 26 H 0.02 0.09 0.16 -0.55 8.53 8.25 3h2pB1 ASN 26 HA 0.01 0.02 0.32 -0.75 4.76 4.35 3h2pB1 ASN 26 HB2 0.00 0.18 0.02 -0.04 2.88 3.04 3h2pB1 ASN 26 HB3 -0.01 0.00 0.16 -0.04 2.79 2.90 3h2pB1 ASN 26 HD21 -0.00 -0.04 -0.11 -0.04 7.03 6.83 3h2pB1 ASN 26 HD22 -0.00 0.09 -0.19 -0.04 7.74 7.59 3h2pB1 GLY 27 H 0.03 0.36 -0.47 -0.55 8.43 7.81 3h2pB1 GLY 27 HA2 0.03 0.09 0.57 -0.51 4.01 4.19 3h2pB1 GLY 27 HA3 0.03 -0.05 0.24 -0.51 4.01 3.73 3h2pB1 PRO 28 HA 0.07 0.17 0.48 -0.51 4.44 4.64 3h2pB1 PRO 28 HB2 0.06 -0.04 -0.07 -0.04 2.28 2.19 3h2pB1 PRO 28 HB3 0.06 -0.01 -0.07 -0.04 2.02 1.95 3h2pB1 PRO 28 HG2 0.03 -0.00 0.04 -0.04 2.03 2.06 3h2pB1 PRO 28 HG3 0.04 0.05 0.05 -0.04 2.03 2.13 3h2pB1 PRO 28 HD2 0.04 0.03 0.18 -0.04 3.68 3.89 3h2pB1 PRO 28 HD3 0.03 0.14 0.20 -0.04 3.65 3.98 3h2pB1 VAL 29 H 0.11 0.77 0.35 -0.55 8.24 8.91 3h2pB1 VAL 29 HA 0.14 0.29 1.00 -0.75 4.13 4.80 3h2pB1 VAL 29 HB 0.17 -0.05 0.05 -0.04 2.12 2.26 3h2pB1 VAL 29 HG13 0.27 -0.01 -0.31 -0.04 0.97 0.88 3h2pB1 VAL 29 HG23 0.11 0.02 -0.24 -0.04 0.95 0.79 3h2pB1 LYS 30 H 0.20 0.63 0.36 -0.55 8.42 9.06 3h2pB1 LYS 30 HA 0.17 0.21 0.98 -0.75 4.32 4.92 3h2pB1 LYS 30 HB2 0.31 -0.05 0.21 -0.04 1.87 2.29 3h2pB1 LYS 30 HB3 0.22 0.01 0.01 -0.04 1.79 1.98 3h2pB1 LYS 30 HG2 0.05 0.02 -0.00 -0.04 1.46 1.49 3h2pB1 LYS 30 HG3 0.09 0.02 -0.03 -0.04 1.46 1.50 3h2pB1 LYS 30 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 3h2pB1 LYS 30 HD3 -0.13 -0.00 -0.03 -0.04 1.68 1.49 3h2pB1 LYS 30 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.90 3h2pB1 LYS 30 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 3h2pB1 VAL 31 H 0.20 0.82 0.37 -0.55 8.24 9.08 3h2pB1 VAL 31 HA -0.14 0.39 1.08 -0.75 4.13 4.71 3h2pB1 VAL 31 HB 0.11 -0.09 0.08 -0.04 2.12 2.18 3h2pB1 VAL 31 HG13 -0.29 0.00 -0.19 -0.04 0.97 0.45 3h2pB1 VAL 31 HG23 0.17 0.02 -0.28 -0.04 0.95 0.81 3h2pB1 TRP 32 H -0.34 0.58 0.32 -0.55 7.97 7.98 3h2pB1 TRP 32 HA -0.07 0.21 0.65 -0.75 4.62 4.65 3h2pB1 TRP 32 HB2 -0.04 0.11 0.27 -0.04 3.23 3.53 3h2pB1 TRP 32 HB3 -0.04 -0.04 -0.23 -0.04 3.23 2.88 3h2pB1 TRP 32 HD1 -0.03 0.01 -0.13 -0.04 7.22 7.04 3h2pB1 TRP 32 HE1 -0.01 -0.01 -0.06 -0.04 10.20 10.07 3h2pB1 TRP 32 HE3 -0.03 -0.07 -0.48 -0.04 7.59 6.96 3h2pB1 TRP 32 HZ2 0.00 -0.00 -0.06 -0.04 7.44 7.34 3h2pB1 TRP 32 HZ3 0.02 0.00 -0.16 -0.04 7.13 6.95 3h2pB1 TRP 32 HH2 0.02 -0.00 -0.11 -0.04 7.19 7.05 3h2pB1 GLY 33 H 0.14 0.59 0.46 -0.55 8.43 9.07 3h2pB1 GLY 33 HA2 0.02 -0.01 0.42 -0.51 4.01 3.93 3h2pB1 GLY 33 HA3 -0.13 0.31 0.94 -0.51 4.01 4.63 3h2pB1 SER 34 H -0.04 0.41 0.39 -0.55 8.46 8.67 3h2pB1 SER 34 HA -0.04 0.31 1.09 -0.75 4.49 5.10 3h2pB1 SER 34 HB2 0.00 -0.02 -0.11 -0.04 3.95 3.78 3h2pB1 SER 34 HB3 -0.01 -0.04 0.07 -0.04 3.93 3.91 3h2pB1 ILE 35 H -0.07 0.60 0.33 -0.55 8.25 8.56 3h2pB1 ILE 35 HA -0.05 0.23 1.01 -0.75 4.18 4.61 3h2pB1 ILE 35 HB -0.11 -0.06 0.04 -0.04 1.89 1.72 3h2pB1 ILE 35 HG12 -0.04 0.01 -0.28 -0.04 1.49 1.14 3h2pB1 ILE 35 HG13 -0.12 -0.07 -0.48 -0.04 1.21 0.51 3h2pB1 ILE 35 HG23 -0.07 0.02 -0.23 -0.04 0.93 0.60 3h2pB1 ILE 35 HD13 -0.12 -0.00 -0.24 -0.04 0.88 0.48 3h2pB1 LYS 36 H -0.04 0.76 0.40 -0.55 8.42 8.98 3h2pB1 LYS 36 HA -0.05 0.27 1.07 -0.75 4.32 4.86 3h2pB1 LYS 36 HB2 -0.03 -0.02 0.11 -0.04 1.87 1.89 3h2pB1 LYS 36 HB3 -0.03 -0.07 -0.06 -0.04 1.79 1.58 3h2pB1 LYS 36 HG2 -0.03 0.10 0.08 -0.04 1.46 1.58 3h2pB1 LYS 36 HG3 -0.03 0.08 -0.09 -0.04 1.46 1.38 3h2pB1 LYS 36 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.60 3h2pB1 LYS 36 HD3 -0.02 -0.05 -0.05 -0.04 1.68 1.52 3h2pB1 LYS 36 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.88 3h2pB1 LYS 36 HE3 -0.02 0.04 -0.03 -0.04 2.99 2.94 3h2pB1 GLY 37 H -0.03 0.20 0.18 -0.55 8.43 8.22 3h2pB1 GLY 37 HA2 -0.03 0.00 0.28 -0.51 4.01 3.75 3h2pB1 GLY 37 HA3 -0.04 0.22 0.40 -0.51 4.01 4.07 3h2pB1 LEU 38 H -0.06 0.41 0.01 -0.55 8.37 8.18 3h2pB1 LEU 38 HA -0.14 0.10 0.57 -0.75 4.35 4.12 3h2pB1 LEU 38 HB2 -0.11 0.02 -0.17 -0.04 1.64 1.34 3h2pB1 LEU 38 HB3 -0.35 0.16 -0.14 -0.04 1.64 1.27 3h2pB1 LEU 38 HG -0.18 -0.02 -0.42 -0.04 1.64 0.98 3h2pB1 LEU 38 HD13 -0.19 -0.01 -0.23 -0.04 0.93 0.45 3h2pB1 LEU 38 HD23 -0.58 0.01 -0.19 -0.04 0.89 0.09 3h2pB1 THR 39 H 0.06 0.14 0.07 -0.55 8.28 7.99 3h2pB1 THR 39 HA 0.05 0.05 0.65 -0.75 4.39 4.38 3h2pB1 THR 39 HB 0.07 0.04 0.02 -0.04 4.32 4.40 3h2pB1 THR 39 HG23 0.05 -0.01 0.03 -0.04 1.22 1.25 3h2pB1 GLU 40 H 0.04 0.06 0.08 -0.55 8.60 8.23 3h2pB1 GLU 40 HA 0.05 0.10 0.21 -0.75 4.29 3.90 3h2pB1 GLU 40 HB2 0.02 0.02 0.02 -0.04 2.09 2.11 3h2pB1 GLU 40 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 3h2pB1 GLU 40 HG2 0.01 0.02 -0.23 -0.04 2.34 2.10 3h2pB1 GLU 40 HG3 0.01 -0.01 -0.22 -0.04 2.34 2.09 3h2pB1 GLY 41 H 0.04 0.45 0.31 -0.55 8.43 8.68 3h2pB1 GLY 41 HA2 -0.02 -0.05 0.31 -0.51 4.01 3.74 3h2pB1 GLY 41 HA3 -0.06 0.19 0.91 -0.51 4.01 4.54 3h2pB1 LEU 42 H -0.12 0.09 0.16 -0.55 8.37 7.95 3h2pB1 LEU 42 HA -0.03 0.28 0.67 -0.75 4.35 4.52 3h2pB1 LEU 42 HB2 -0.08 -0.05 0.10 -0.04 1.64 1.57 3h2pB1 LEU 42 HB3 -0.04 -0.04 -0.06 -0.04 1.64 1.47 3h2pB1 LEU 42 HG -0.03 -0.05 -0.01 -0.04 1.64 1.50 3h2pB1 LEU 42 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 3h2pB1 LEU 42 HD23 -0.00 0.01 -0.16 -0.04 0.89 0.70 3h2pB1 HIS 43 H 0.05 0.58 0.28 -0.55 8.41 8.78 3h2pB1 HIS 43 HA 0.02 0.18 0.46 -0.75 4.63 4.54 3h2pB1 HIS 43 HB2 -0.02 -0.12 -0.01 -0.04 3.26 3.07 3h2pB1 HIS 43 HB3 0.02 0.15 -0.04 -0.04 3.20 3.28 3h2pB1 HIS 43 HD2 -0.02 -0.03 -0.28 -0.04 6.97 6.59 3h2pB1 HIS 43 HE1 0.00 -0.11 0.04 -0.04 7.75 7.64 3h2pB1 GLY 44 H 0.07 0.68 0.14 -0.55 8.43 8.78 3h2pB1 GLY 44 HA2 0.02 0.05 0.55 -0.51 4.01 4.12 3h2pB1 GLY 44 HA3 -0.13 0.02 0.36 -0.51 4.01 3.75 3h2pB1 PHE 45 H 0.01 0.47 0.22 -0.55 8.34 8.50 3h2pB1 PHE 45 HA -0.03 0.25 0.92 -0.75 4.62 5.00 3h2pB1 PHE 45 HB2 0.02 -0.02 -0.24 -0.04 3.15 2.87 3h2pB1 PHE 45 HB3 0.06 0.05 -0.20 -0.04 3.06 2.93 3h2pB1 PHE 45 HD2 0.03 0.09 -0.14 -0.04 7.28 7.21 3h2pB1 PHE 45 HE2 -0.00 -0.03 -0.24 -0.04 7.38 7.07 3h2pB1 PHE 45 HZ -0.06 -0.04 -0.25 -0.04 7.32 6.93 3h2pB1 HIS 46 H -0.06 0.64 0.30 -0.55 8.41 8.74 3h2pB1 HIS 46 HA -0.04 0.22 1.17 -0.75 4.63 5.23 3h2pB1 HIS 46 HB2 0.14 -0.02 -0.10 -0.04 3.26 3.23 3h2pB1 HIS 46 HB3 -0.42 0.08 -0.15 -0.04 3.20 2.66 3h2pB1 HIS 46 HD2 0.08 0.16 -0.20 -0.04 6.97 6.97 3h2pB1 HIS 46 HE1 -0.21 -0.00 -0.08 -0.04 7.75 7.42 3h2pB1 VAL 47 H 0.10 0.65 0.38 -0.55 8.24 8.82 3h2pB1 VAL 47 HA 0.03 0.25 1.05 -0.75 4.13 4.70 3h2pB1 VAL 47 HB 0.13 -0.10 0.18 -0.04 2.12 2.29 3h2pB1 VAL 47 HG13 -0.13 0.01 -0.15 -0.04 0.97 0.66 3h2pB1 VAL 47 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.84 3h2pB1 HIS 48 H 0.14 0.91 0.33 -0.55 8.41 9.24 3h2pB1 HIS 48 HA 0.08 -0.00 0.94 -0.75 4.63 4.89 3h2pB1 HIS 48 HB2 -0.01 -0.02 -0.03 -0.04 3.26 3.17 3h2pB1 HIS 48 HB3 0.02 0.23 -0.21 -0.04 3.20 3.20 3h2pB1 HIS 48 HD2 0.03 -0.01 -0.53 -0.04 6.97 6.42 3h2pB1 HIS 48 HE1 0.16 -0.06 -0.12 -0.04 7.75 7.69 3h2pB1 GLU 49 H -0.02 0.56 0.09 -0.55 8.60 8.68 3h2pB1 GLU 49 HA -0.25 -0.02 0.06 -0.75 4.29 3.32 3h2pB1 GLU 49 HB2 -0.18 0.02 0.01 -0.04 2.09 1.89 3h2pB1 GLU 49 HB3 -0.71 -0.01 0.12 -0.04 1.99 1.35 3h2pB1 GLU 49 HG2 -1.45 0.01 -0.20 -0.04 2.34 0.66 3h2pB1 GLU 49 HG3 -0.24 -0.03 0.01 -0.04 2.34 2.03 3h2pB1 PHE 50 H -0.02 0.65 0.05 -0.55 8.34 8.47 3h2pB1 PHE 50 HA -0.04 0.21 0.99 -0.75 4.62 5.02 3h2pB1 PHE 50 HB2 0.02 0.10 -0.02 -0.04 3.15 3.20 3h2pB1 PHE 50 HB3 -0.00 -0.05 -0.04 -0.04 3.06 2.92 3h2pB1 PHE 50 HD2 0.02 0.03 -0.10 -0.04 7.28 7.20 3h2pB1 PHE 50 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.32 3h2pB1 PHE 50 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.25 3h2pB1 GLY 51 H 0.09 0.31 0.19 -0.55 8.43 8.48 3h2pB1 GLY 51 HA2 0.01 0.06 0.36 -0.51 4.01 3.93 3h2pB1 GLY 51 HA3 0.00 0.24 0.32 -0.51 4.01 4.07 3h2pB1 ASP 52 H 0.09 0.53 -0.70 -0.55 8.40 7.78 3h2pB1 ASP 52 HA 0.01 0.09 0.75 -0.75 4.63 4.73 3h2pB1 ASP 52 HB2 0.01 -0.01 -0.12 -0.04 2.71 2.54 3h2pB1 ASP 52 HB3 0.06 0.34 0.04 -0.04 2.70 3.09 3h2pB1 ASN 53 H -0.00 0.22 0.01 -0.55 8.53 8.22 3h2pB1 ASN 53 HA -0.00 0.38 0.74 -0.75 4.76 5.12 3h2pB1 ASN 53 HB2 -0.01 0.02 -0.13 -0.04 2.88 2.72 3h2pB1 ASN 53 HB3 -0.01 0.02 0.01 -0.04 2.79 2.77 3h2pB1 ASN 53 HD21 -0.02 -0.05 -0.10 -0.04 7.03 6.82 3h2pB1 ASN 53 HD22 -0.02 0.17 -0.24 -0.04 7.74 7.62 3h2pB1 THR 54 H -0.01 0.13 -0.28 -0.55 8.28 7.57 3h2pB1 THR 54 HA -0.01 0.09 0.29 -0.75 4.39 4.01 3h2pB1 THR 54 HB -0.01 0.03 0.03 -0.04 4.32 4.33 3h2pB1 THR 54 HG23 -0.02 -0.00 0.02 -0.04 1.22 1.18 3h2pB1 ALA 55 H -0.01 0.12 -0.45 -0.55 8.40 7.52 3h2pB1 ALA 55 HA -0.01 0.23 0.78 -0.75 4.34 4.59 3h2pB1 ALA 55 HB3 -0.00 0.00 -0.03 -0.04 1.41 1.33 3h2pB1 GLY 56 H -0.01 0.48 -0.29 -0.55 8.43 8.07 3h2pB1 GLY 56 HA2 -0.02 0.14 0.29 -0.51 4.01 3.91 3h2pB1 GLY 56 HA3 -0.02 0.02 0.51 -0.51 4.01 4.01 3h2pB1 CYS 57 H -0.03 0.17 0.18 -0.55 8.50 8.27 3h2pB1 CYS 57 HA -0.05 0.14 0.36 -0.75 4.58 4.28 3h2pB1 CYS 57 HB2 -0.07 0.06 0.04 -0.04 2.97 2.96 3h2pB1 CYS 57 HB3 -0.12 0.01 0.01 -0.04 2.97 2.83 3h2pB1 THR 58 H -0.01 0.30 -0.26 -0.55 8.28 7.75 3h2pB1 THR 58 HA 0.00 0.06 0.34 -0.75 4.39 4.04 3h2pB1 THR 58 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 3h2pB1 THR 58 HG23 -0.00 -0.01 0.07 -0.04 1.22 1.24 3h2pB1 SER 59 H 0.01 0.31 -0.64 -0.55 8.46 7.59 3h2pB1 SER 59 HA 0.04 0.16 0.70 -0.75 4.49 4.63 3h2pB1 SER 59 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 3h2pB1 SER 59 HB3 0.00 -0.03 -0.09 -0.04 3.93 3.77 3h2pB1 ALA 60 H 0.03 0.39 -0.35 -0.55 8.40 7.92 3h2pB1 ALA 60 HA 0.11 0.14 0.39 -0.75 4.34 4.22 3h2pB1 ALA 60 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 3h2pB1 GLY 61 H 0.17 0.06 -0.45 -0.55 8.43 7.66 3h2pB1 GLY 61 HA2 0.26 0.01 0.24 -0.51 4.01 4.01 3h2pB1 GLY 61 HA3 0.35 0.05 0.47 -0.51 4.01 4.37 3h2pB1 PRO 62 HA 0.17 0.07 0.42 -0.51 4.44 4.59 3h2pB1 PRO 62 HB2 0.05 0.16 0.03 -0.04 2.28 2.47 3h2pB1 PRO 62 HB3 0.08 0.00 0.09 -0.04 2.02 2.16 3h2pB1 PRO 62 HG2 -0.02 0.03 -0.01 -0.04 2.03 1.99 3h2pB1 PRO 62 HG3 0.06 0.04 0.05 -0.04 2.03 2.13 3h2pB1 PRO 62 HD2 0.10 0.09 0.21 -0.04 3.68 4.03 3h2pB1 PRO 62 HD3 0.17 0.11 0.14 -0.04 3.65 4.03 3h2pB1 HIS 63 H -0.01 0.08 0.10 -0.55 8.41 8.04 3h2pB1 HIS 63 HA -0.81 0.11 0.48 -0.75 4.63 3.65 3h2pB1 HIS 63 HB2 -0.20 -0.02 0.11 -0.04 3.26 3.11 3h2pB1 HIS 63 HB3 0.12 -0.02 0.01 -0.04 3.20 3.26 3h2pB1 HIS 63 HD2 -0.13 0.15 -0.04 -0.04 6.97 6.91 3h2pB1 HIS 63 HE1 -1.02 -0.03 -0.06 -0.04 7.75 6.60 3h2pB1 PHE 64 H 0.16 0.70 0.38 -0.55 8.34 9.03 3h2pB1 PHE 64 HA -0.13 -0.00 0.32 -0.75 4.62 4.05 3h2pB1 PHE 64 HB2 -0.08 0.03 -0.36 -0.04 3.15 2.70 3h2pB1 PHE 64 HB3 -0.04 -0.05 0.05 -0.04 3.06 2.98 3h2pB1 PHE 64 HD2 -0.13 -0.06 -0.12 -0.04 7.28 6.92 3h2pB1 PHE 64 HE2 -0.10 0.01 -0.13 -0.04 7.38 7.12 3h2pB1 PHE 64 HZ -0.05 0.14 -0.02 -0.04 7.32 7.34 3h2pB1 ASN 65 H -0.30 0.14 0.03 -0.55 8.53 7.85 3h2pB1 ASN 65 HA -0.60 0.01 0.57 -0.75 4.76 3.99 3h2pB1 ASN 65 HB2 -0.54 0.03 -0.37 -0.04 2.88 1.95 3h2pB1 ASN 65 HB3 -0.44 0.02 0.08 -0.04 2.79 2.41 3h2pB1 ASN 65 HD21 -0.42 0.04 -0.01 -0.04 7.03 6.59 3h2pB1 ASN 65 HD22 -0.56 -0.02 0.00 -0.04 7.74 7.12 3h2pB1 PRO 66 HA -0.17 0.03 0.36 -0.51 4.44 4.14 3h2pB1 PRO 66 HB2 -0.14 -0.11 0.07 -0.04 2.28 2.07 3h2pB1 PRO 66 HB3 -0.07 0.08 0.11 -0.04 2.02 2.10 3h2pB1 PRO 66 HG2 -0.39 0.14 0.06 -0.04 2.03 1.80 3h2pB1 PRO 66 HG3 -0.63 0.11 0.07 -0.04 2.03 1.54 3h2pB1 PRO 66 HD2 -0.75 0.11 0.04 -0.04 3.68 3.04 3h2pB1 PRO 66 HD3 -1.76 0.10 -0.06 -0.04 3.65 1.88 3h2pB1 LEU 67 H -0.10 0.15 0.17 -0.55 8.37 8.05 3h2pB1 LEU 67 HA -0.10 0.18 0.70 -0.75 4.35 4.38 3h2pB1 LEU 67 HB2 -0.05 -0.03 0.17 -0.04 1.64 1.69 3h2pB1 LEU 67 HB3 -0.05 0.00 0.23 -0.04 1.64 1.78 3h2pB1 LEU 67 HG -0.09 0.02 0.11 -0.04 1.64 1.64 3h2pB1 LEU 67 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.89 3h2pB1 LEU 67 HD23 -0.12 0.02 -0.00 -0.04 0.89 0.75 3h2pB1 SER 68 H -0.07 0.28 -1.11 -0.55 8.46 7.01 3h2pB1 SER 68 HA -0.00 0.05 0.09 -0.75 4.49 3.87 3h2pB1 SER 68 HB2 -0.02 0.09 -0.25 -0.04 3.95 3.72 3h2pB1 SER 68 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 3h2pB1 ARG 79 HA -0.01 -0.14 0.23 -0.75 4.34 3.66 3h2pB1 ARG 79 HB2 0.00 -0.05 0.05 -0.04 1.90 1.86 3h2pB1 ARG 79 HB3 -0.01 -0.03 0.04 -0.04 1.80 1.76 3h2pB1 ARG 79 HG2 -0.03 0.33 -0.38 -0.04 1.67 1.56 3h2pB1 ARG 79 HG3 0.01 -0.10 0.03 -0.04 1.67 1.57 3h2pB1 ARG 79 HD2 0.03 -0.06 0.01 -0.04 3.22 3.16 3h2pB1 ARG 79 HD3 0.01 -0.09 -0.05 -0.04 3.22 3.04 3h2pB1 HIS 80 H -0.01 0.02 0.08 -0.55 8.41 7.96 3h2pB1 HIS 80 HA -0.29 0.08 0.54 -0.75 4.63 4.21 3h2pB1 HIS 80 HB2 -0.89 -0.09 0.04 -0.04 3.26 2.28 3h2pB1 HIS 80 HB3 -0.61 0.16 -0.05 -0.04 3.20 2.66 3h2pB1 HIS 80 HD2 -0.24 -0.01 -0.03 -0.04 6.97 6.65 3h2pB1 HIS 80 HE1 -0.15 -0.02 -0.03 -0.04 7.75 7.51 3h2pB1 VAL 81 H -0.32 0.13 0.18 -0.55 8.24 7.67 3h2pB1 VAL 81 HA -0.16 0.07 0.39 -0.75 4.13 3.67 3h2pB1 VAL 81 HB -0.65 0.02 -0.01 -0.04 2.12 1.43 3h2pB1 VAL 81 HG13 -0.26 0.00 -0.24 -0.04 0.97 0.44 3h2pB1 VAL 81 HG23 -0.69 0.00 -0.01 -0.04 0.95 0.21 3h2pB1 GLY 82 H -0.06 0.57 -0.11 -0.55 8.43 8.29 3h2pB1 GLY 82 HA2 0.18 0.06 0.38 -0.51 4.01 4.12 3h2pB1 GLY 82 HA3 0.26 0.14 0.42 -0.51 4.01 4.32 3h2pB1 ASP 83 H 0.05 0.53 -0.67 -0.55 8.40 7.77 3h2pB1 ASP 83 HA 0.31 0.03 0.61 -0.75 4.63 4.83 3h2pB1 ASP 83 HB2 -0.15 -0.10 0.09 -0.04 2.71 2.50 3h2pB1 ASP 83 HB3 0.02 0.16 0.18 -0.04 2.70 3.02 3h2pB1 LEU 84 H 0.24 0.48 0.43 -0.55 8.37 8.98 3h2pB1 LEU 84 HA 0.16 0.13 0.75 -0.75 4.35 4.64 3h2pB1 LEU 84 HB2 0.09 0.16 -0.00 -0.04 1.64 1.84 3h2pB1 LEU 84 HB3 0.26 -0.08 0.09 -0.04 1.64 1.87 3h2pB1 LEU 84 HG 0.08 0.07 -0.16 -0.04 1.64 1.58 3h2pB1 LEU 84 HD13 -0.04 -0.02 -0.17 -0.04 0.93 0.66 3h2pB1 LEU 84 HD23 0.14 0.01 -0.14 -0.04 0.89 0.86 3h2pB1 GLY 85 H 0.24 -0.01 -0.30 -0.55 8.43 7.81 3h2pB1 GLY 85 HA2 0.15 -0.03 0.26 -0.51 4.01 3.88 3h2pB1 GLY 85 HA3 0.14 0.11 0.51 -0.51 4.01 4.26 3h2pB1 ASN 86 H 0.10 0.18 0.20 -0.55 8.53 8.47 3h2pB1 ASN 86 HA 0.11 0.28 0.97 -0.75 4.76 5.37 3h2pB1 ASN 86 HB2 0.04 -0.02 0.02 -0.04 2.88 2.88 3h2pB1 ASN 86 HB3 0.03 0.03 -0.07 -0.04 2.79 2.74 3h2pB1 ASN 86 HD21 0.04 -0.10 -0.07 -0.04 7.03 6.85 3h2pB1 ASN 86 HD22 0.03 0.08 -0.05 -0.04 7.74 7.76 3h2pB1 VAL 87 H 0.03 0.67 0.25 -0.55 8.24 8.64 3h2pB1 VAL 87 HA -0.07 0.19 0.90 -0.75 4.13 4.40 3h2pB1 VAL 87 HB -0.20 -0.02 -0.07 -0.04 2.12 1.79 3h2pB1 VAL 87 HG13 -0.68 0.01 -0.18 -0.04 0.97 0.08 3h2pB1 VAL 87 HG23 -0.12 0.04 -0.15 -0.04 0.95 0.68 3h2pB1 THR 88 H -0.04 0.21 0.10 -0.55 8.28 8.01 3h2pB1 THR 88 HA 0.03 0.30 0.90 -0.75 4.39 4.86 3h2pB1 THR 88 HB -0.01 -0.02 0.12 -0.04 4.32 4.38 3h2pB1 THR 88 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.99 3h2pB1 ALA 89 H 0.10 0.80 0.25 -0.55 8.40 9.00 3h2pB1 ALA 89 HA 0.00 0.17 0.46 -0.75 4.34 4.22 3h2pB1 ALA 89 HB3 0.06 0.02 -0.26 -0.04 1.41 1.19 3h2pB1 ASP 90 H 0.00 0.49 0.19 -0.55 8.40 8.53 3h2pB1 ASP 90 HA 0.01 0.21 0.70 -0.75 4.63 4.79 3h2pB1 ASP 90 HB2 0.00 -0.13 0.26 -0.04 2.71 2.80 3h2pB1 ASP 90 HB3 -0.00 0.13 0.15 -0.04 2.70 2.94 3h2pB1 LYS 91 H 0.00 0.18 0.18 -0.55 8.42 8.23 3h2pB1 LYS 91 HA 0.01 0.13 0.40 -0.75 4.32 4.10 3h2pB1 LYS 91 HB2 0.00 -0.02 0.09 -0.04 1.87 1.91 3h2pB1 LYS 91 HB3 0.00 0.06 0.09 -0.04 1.79 1.90 3h2pB1 LYS 91 HG2 0.00 -0.06 0.14 -0.04 1.46 1.50 3h2pB1 LYS 91 HG3 0.00 0.03 0.07 -0.04 1.46 1.52 3h2pB1 LYS 91 HD2 0.00 0.03 0.06 -0.04 1.69 1.73 3h2pB1 LYS 91 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 3h2pB1 LYS 91 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 3h2pB1 LYS 91 HE3 0.00 0.00 0.03 -0.04 2.99 2.98 3h2pB1 ASP 92 H -0.00 -0.00 -0.24 -0.55 8.40 7.61 3h2pB1 ASP 92 HA -0.00 0.21 0.67 -0.75 4.63 4.75 3h2pB1 ASP 92 HB2 -0.00 -0.07 0.03 -0.04 2.71 2.63 3h2pB1 ASP 92 HB3 -0.01 0.05 0.13 -0.04 2.70 2.83 3h2pB1 GLY 93 H 0.00 0.43 -0.50 -0.55 8.43 7.81 3h2pB1 GLY 93 HA2 0.00 0.20 0.09 -0.51 4.01 3.80 3h2pB1 GLY 93 HA3 -0.01 0.12 0.47 -0.51 4.01 4.08 3h2pB1 VAL 94 H -0.01 -0.07 -0.14 -0.55 8.24 7.47 3h2pB1 VAL 94 HA -0.03 0.37 1.02 -0.75 4.13 4.73 3h2pB1 VAL 94 HB -0.01 -0.12 0.07 -0.04 2.12 2.01 3h2pB1 VAL 94 HG13 -0.02 0.00 -0.23 -0.04 0.97 0.69 3h2pB1 VAL 94 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.76 3h2pB1 ALA 95 H -0.06 0.96 0.37 -0.55 8.40 9.13 3h2pB1 ALA 95 HA -0.04 0.33 1.02 -0.75 4.34 4.91 3h2pB1 ALA 95 HB3 -0.09 -0.02 -0.16 -0.04 1.41 1.10 3h2pB1 ASP 96 H -0.03 0.21 0.17 -0.55 8.40 8.20 3h2pB1 ASP 96 HA -0.02 0.17 0.99 -0.75 4.63 5.01 3h2pB1 ASP 96 HB2 -0.01 -0.02 0.19 -0.04 2.71 2.82 3h2pB1 ASP 96 HB3 0.00 0.04 0.02 -0.04 2.70 2.72 3h2pB1 VAL 97 H -0.02 0.76 0.39 -0.55 8.24 8.82 3h2pB1 VAL 97 HA -0.06 0.16 0.92 -0.75 4.13 4.39 3h2pB1 VAL 97 HB -0.07 -0.09 -0.03 -0.04 2.12 1.89 3h2pB1 VAL 97 HG13 -0.07 0.03 -0.24 -0.04 0.97 0.66 3h2pB1 VAL 97 HG23 -0.33 0.03 -0.30 -0.04 0.95 0.30 3h2pB1 SER 98 H 0.02 0.23 0.08 -0.55 8.46 8.25 3h2pB1 SER 98 HA 0.15 0.23 0.67 -0.75 4.49 4.78 3h2pB1 SER 98 HB2 0.05 0.03 0.01 -0.04 3.95 4.00 3h2pB1 SER 98 HB3 0.02 -0.03 0.15 -0.04 3.93 4.03 3h2pB1 ILE 99 H 0.13 0.81 0.37 -0.55 8.25 9.02 3h2pB1 ILE 99 HA 0.07 0.16 0.97 -0.75 4.18 4.63 3h2pB1 ILE 99 HB 0.15 -0.03 0.04 -0.04 1.89 2.00 3h2pB1 ILE 99 HG12 0.08 0.06 -0.11 -0.04 1.49 1.48 3h2pB1 ILE 99 HG13 0.08 -0.16 -0.23 -0.04 1.21 0.87 3h2pB1 ILE 99 HG23 0.12 0.01 -0.09 -0.04 0.93 0.93 3h2pB1 ILE 99 HD13 0.22 0.03 -0.07 -0.04 0.88 1.02 3h2pB1 GLU 100 H 0.07 0.22 0.22 -0.55 8.60 8.57 3h2pB1 GLU 100 HA 0.11 0.31 0.96 -0.75 4.29 4.90 3h2pB1 GLU 100 HB2 0.05 -0.01 0.02 -0.04 2.09 2.11 3h2pB1 GLU 100 HB3 0.05 -0.03 0.14 -0.04 1.99 2.11 3h2pB1 GLU 100 HG2 0.06 -0.01 -0.30 -0.04 2.34 2.05 3h2pB1 GLU 100 HG3 0.07 0.03 -0.14 -0.04 2.34 2.26 3h2pB1 ASP 101 H 0.12 0.76 0.29 -0.55 8.40 9.02 3h2pB1 ASP 101 HA 0.09 0.18 1.05 -0.75 4.63 5.19 3h2pB1 ASP 101 HB2 0.13 0.04 -0.13 -0.04 2.71 2.71 3h2pB1 ASP 101 HB3 0.14 0.02 0.07 -0.04 2.70 2.88 3h2pB1 SER 102 H 0.07 0.18 0.16 -0.55 8.46 8.32 3h2pB1 SER 102 HA 0.07 0.23 0.87 -0.75 4.49 4.91 3h2pB1 SER 102 HB2 0.04 0.07 0.13 -0.04 3.95 4.15 3h2pB1 SER 102 HB3 0.05 -0.05 -0.00 -0.04 3.93 3.89 3h2pB1 VAL 103 H 0.09 -0.08 -0.07 -0.55 8.24 7.63 3h2pB1 VAL 103 HA 0.14 0.19 0.87 -0.75 4.13 4.57 3h2pB1 VAL 103 HB 0.07 0.01 0.12 -0.04 2.12 2.28 3h2pB1 VAL 103 HG13 0.06 0.01 -0.06 -0.04 0.97 0.94 3h2pB1 VAL 103 HG23 0.06 -0.02 -0.04 -0.04 0.95 0.91 3h2pB1 ILE 104 H 0.12 -0.07 0.01 -0.55 8.25 7.76 3h2pB1 ILE 104 HA 0.16 0.18 0.57 -0.75 4.18 4.34 3h2pB1 ILE 104 HB 0.09 0.00 0.01 -0.04 1.89 1.95 3h2pB1 ILE 104 HG12 0.14 -0.10 -0.04 -0.04 1.49 1.45 3h2pB1 ILE 104 HG13 0.14 0.03 -0.30 -0.04 1.21 1.04 3h2pB1 ILE 104 HG23 0.12 0.00 -0.04 -0.04 0.93 0.97 3h2pB1 ILE 104 HD13 0.22 -0.00 -0.17 -0.04 0.88 0.89 3h2pB1 SER 105 H 0.10 0.45 0.15 -0.55 8.46 8.61 3h2pB1 SER 105 HA 0.07 0.17 0.52 -0.75 4.49 4.50 3h2pB1 SER 105 HB2 0.07 0.20 -0.36 -0.04 3.95 3.82 3h2pB1 SER 105 HB3 0.09 0.03 -0.27 -0.04 3.93 3.74 3h2pB1 LEU 106 H 0.03 0.22 0.05 -0.55 8.37 8.12 3h2pB1 LEU 106 HA -0.04 0.03 0.86 -0.75 4.35 4.44 3h2pB1 LEU 106 HB2 0.02 0.15 -0.01 -0.04 1.64 1.76 3h2pB1 LEU 106 HB3 -0.01 0.01 0.03 -0.04 1.64 1.64 3h2pB1 LEU 106 HG 0.05 -0.00 -0.27 -0.04 1.64 1.38 3h2pB1 LEU 106 HD13 0.06 0.01 -0.49 -0.04 0.93 0.47 3h2pB1 LEU 106 HD23 -0.10 0.01 -0.29 -0.04 0.89 0.47 3h2pB1 SER 107 H 0.02 0.17 -0.14 -0.55 8.46 7.96 3h2pB1 SER 107 HA 0.00 0.16 0.39 -0.75 4.49 4.29 3h2pB1 SER 107 HB2 0.01 -0.04 0.16 -0.04 3.95 4.04 3h2pB1 SER 107 HB3 0.01 0.19 -0.10 -0.04 3.93 3.99 3h2pB1 GLY 108 H 0.01 0.15 0.11 -0.55 8.43 8.16 3h2pB1 GLY 108 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 3h2pB1 GLY 108 HA3 0.00 0.06 0.33 -0.51 4.01 3.89 3h2pB1 ASP 109 H -0.00 0.15 0.17 -0.55 8.40 8.17 3h2pB1 ASP 109 HA 0.09 0.09 0.30 -0.75 4.63 4.36 3h2pB1 ASP 109 HB2 -0.03 0.01 0.12 -0.04 2.71 2.78 3h2pB1 ASP 109 HB3 0.12 0.03 0.06 -0.04 2.70 2.86 3h2pB1 HIS 110 H 0.13 0.08 -0.24 -0.55 8.41 7.84 3h2pB1 HIS 110 HA 0.19 0.18 0.74 -0.75 4.63 4.99 3h2pB1 HIS 110 HB2 0.05 0.00 0.00 -0.04 3.26 3.27 3h2pB1 HIS 110 HB3 0.09 -0.01 0.18 -0.04 3.20 3.42 3h2pB1 HIS 110 HD2 -0.03 -0.04 -0.49 -0.04 6.97 6.37 3h2pB1 HIS 110 HE1 -0.04 -0.02 0.04 -0.04 7.75 7.68 3h2pB1 CYS 111 H 0.14 0.36 -0.62 -0.55 8.50 7.83 3h2pB1 CYS 111 HA 0.03 0.07 0.11 -0.75 4.58 4.04 3h2pB1 CYS 111 HB2 0.03 -0.06 -0.43 -0.04 2.97 2.46 3h2pB1 CYS 111 HB3 0.00 0.06 -0.10 -0.04 2.97 2.89 3h2pB1 ILE 112 H -0.09 0.31 0.26 -0.55 8.25 8.18 3h2pB1 ILE 112 HA -0.34 0.26 0.81 -0.75 4.18 4.16 3h2pB1 ILE 112 HB -0.26 -0.07 0.02 -0.04 1.89 1.54 3h2pB1 ILE 112 HG12 -0.18 0.22 0.01 -0.04 1.49 1.49 3h2pB1 ILE 112 HG13 -0.39 -0.05 -0.35 -0.04 1.21 0.38 3h2pB1 ILE 112 HG23 -0.03 0.04 -0.10 -0.04 0.93 0.80 3h2pB1 ILE 112 HD13 -0.52 -0.02 -0.18 -0.04 0.88 0.12 3h2pB1 ILE 113 H -0.13 0.02 -0.05 -0.55 8.25 7.54 3h2pB1 ILE 113 HA -0.16 0.07 0.51 -0.75 4.18 3.84 3h2pB1 ILE 113 HB -0.07 0.00 0.04 -0.04 1.89 1.82 3h2pB1 ILE 113 HG12 -0.10 0.00 -0.11 -0.04 1.49 1.23 3h2pB1 ILE 113 HG13 -0.11 0.00 0.00 -0.04 1.21 1.06 3h2pB1 ILE 113 HG23 -0.06 0.01 -0.11 -0.04 0.93 0.73 3h2pB1 ILE 113 HD13 -0.04 0.04 0.02 -0.04 0.88 0.85 3h2pB1 GLY 114 H -0.10 0.76 0.39 -0.55 8.43 8.94 3h2pB1 GLY 114 HA2 -0.06 -0.03 0.41 -0.51 4.01 3.82 3h2pB1 GLY 114 HA3 -0.06 0.05 0.56 -0.51 4.01 4.05 3h2pB1 ARG 115 H -0.17 0.41 -0.30 -0.55 8.46 7.85 3h2pB1 ARG 115 HA -0.11 0.08 0.64 -0.75 4.34 4.20 3h2pB1 ARG 115 HB2 -0.30 -0.01 0.00 -0.04 1.90 1.56 3h2pB1 ARG 115 HB3 -0.29 0.25 0.06 -0.04 1.80 1.79 3h2pB1 ARG 115 HG2 -0.28 0.07 -0.13 -0.04 1.67 1.29 3h2pB1 ARG 115 HG3 -0.31 -0.00 -0.37 -0.04 1.67 0.95 3h2pB1 ARG 115 HD2 -1.18 -0.07 -0.05 -0.04 3.22 1.88 3h2pB1 ARG 115 HD3 -1.05 -0.03 -0.02 -0.04 3.22 2.07 3h2pB1 THR 116 H -0.07 0.58 0.01 -0.55 8.28 8.25 3h2pB1 THR 116 HA -0.04 0.26 1.14 -0.75 4.39 4.99 3h2pB1 THR 116 HB 0.02 0.04 0.04 -0.04 4.32 4.38 3h2pB1 THR 116 HG23 -0.04 -0.04 -0.25 -0.04 1.22 0.85 3h2pB1 LEU 117 H -0.02 0.46 0.27 -0.55 8.37 8.53 3h2pB1 LEU 117 HA -0.04 0.21 0.92 -0.75 4.35 4.69 3h2pB1 LEU 117 HB2 0.05 -0.01 -0.05 -0.04 1.64 1.60 3h2pB1 LEU 117 HB3 0.04 -0.06 -0.01 -0.04 1.64 1.56 3h2pB1 LEU 117 HG -0.06 0.02 -0.32 -0.04 1.64 1.24 3h2pB1 LEU 117 HD13 -0.42 0.04 -0.22 -0.04 0.93 0.29 3h2pB1 LEU 117 HD23 0.22 -0.02 -0.23 -0.04 0.89 0.82 3h2pB1 VAL 118 H -0.07 0.67 0.33 -0.55 8.24 8.62 3h2pB1 VAL 118 HA -0.11 0.27 1.07 -0.75 4.13 4.60 3h2pB1 VAL 118 HB -0.15 -0.02 0.01 -0.04 2.12 1.92 3h2pB1 VAL 118 HG13 -0.58 -0.01 -0.23 -0.04 0.97 0.11 3h2pB1 VAL 118 HG23 -0.33 0.00 -0.28 -0.04 0.95 0.30 3h2pB1 VAL 119 H -0.09 0.52 0.24 -0.55 8.24 8.36 3h2pB1 VAL 119 HA 0.10 0.34 1.00 -0.75 4.13 4.82 3h2pB1 VAL 119 HB 0.15 -0.04 -0.09 -0.04 2.12 2.11 3h2pB1 VAL 119 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.76 3h2pB1 VAL 119 HG23 -0.01 0.05 -0.15 -0.04 0.95 0.79 3h2pB1 HIS 120 H 0.13 0.68 0.18 -0.55 8.41 8.85 3h2pB1 HIS 120 HA -0.01 0.11 0.82 -0.75 4.63 4.80 3h2pB1 HIS 120 HB2 -0.05 -0.09 0.16 -0.04 3.26 3.25 3h2pB1 HIS 120 HB3 0.01 0.28 0.12 -0.04 3.20 3.56 3h2pB1 HIS 120 HD2 -0.43 -0.01 -0.34 -0.04 6.97 6.15 3h2pB1 HIS 120 HE1 0.06 -0.02 -0.17 -0.04 7.75 7.57 3h2pB1 GLU 121 H 0.17 0.57 0.24 -0.55 8.60 9.04 3h2pB1 GLU 121 HA 0.17 -0.00 0.47 -0.75 4.29 4.18 3h2pB1 GLU 121 HB2 0.07 -0.08 0.14 -0.04 2.09 2.18 3h2pB1 GLU 121 HB3 0.09 -0.03 0.26 -0.04 1.99 2.28 3h2pB1 GLU 121 HG2 0.06 0.08 -0.27 -0.04 2.34 2.16 3h2pB1 GLU 121 HG3 0.07 -0.01 0.04 -0.04 2.34 2.39 3h2pB1 LYS 122 H 0.10 0.62 0.09 -0.55 8.42 8.68 3h2pB1 LYS 122 HA -0.09 0.26 0.95 -0.75 4.32 4.69 3h2pB1 LYS 122 HB2 0.00 0.10 -0.06 -0.04 1.87 1.87 3h2pB1 LYS 122 HB3 -0.03 -0.03 0.12 -0.04 1.79 1.81 3h2pB1 LYS 122 HG2 -0.01 0.04 -0.12 -0.04 1.46 1.33 3h2pB1 LYS 122 HG3 0.03 -0.16 -0.31 -0.04 1.46 0.98 3h2pB1 LYS 122 HD2 0.01 0.04 -0.11 -0.04 1.69 1.59 3h2pB1 LYS 122 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 3h2pB1 LYS 122 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 3h2pB1 LYS 122 HE3 0.02 -0.08 -0.06 -0.04 2.99 2.83 3h2pB1 ALA 123 H -0.07 0.13 0.11 -0.55 8.40 8.02 3h2pB1 ALA 123 HA -0.02 -0.00 0.48 -0.75 4.34 4.05 3h2pB1 ALA 123 HB3 -0.04 -0.00 -0.05 -0.04 1.41 1.27 3h2pB1 VAL 124 H 0.03 0.10 -0.04 -0.55 8.24 7.77 3h2pB1 VAL 124 HA 0.00 0.18 0.25 -0.75 4.13 3.81 3h2pB1 VAL 124 HB 0.06 0.05 0.01 -0.04 2.12 2.20 3h2pB1 VAL 124 HG13 0.18 -0.00 -0.02 -0.04 0.97 1.08 3h2pB1 VAL 124 HG23 0.08 0.00 -0.01 -0.04 0.95 0.98 3h2pB1 ASN 139 HA -0.00 -0.05 0.13 -0.75 4.76 4.08 3h2pB1 ASN 139 HB2 -0.01 0.11 -14.35 -0.04 2.88 -11.41 3h2pB1 ASN 139 HB3 -0.01 0.00 -0.50 -0.04 2.79 2.24 3h2pB1 ASN 139 HD21 0.00 -0.02 0.05 -0.04 7.03 7.01 3h2pB1 ASN 139 HD22 -0.00 -0.00 -0.02 -0.04 7.74 7.67 3h2pB1 ALA 140 H -0.06 0.20 0.17 -0.55 8.40 8.16 3h2pB1 ALA 140 HA -0.05 0.17 0.15 -0.75 4.34 3.86 3h2pB1 ALA 140 HB3 -0.37 -0.02 0.00 -0.04 1.41 0.98 3h2pB1 GLY 141 H 0.00 0.07 -0.35 -0.55 8.43 7.61 3h2pB1 GLY 141 HA2 0.05 0.02 0.22 -0.51 4.01 3.79 3h2pB1 GLY 141 HA3 0.06 0.02 0.34 -0.51 4.01 3.91 3h2pB1 SER 142 H 0.07 0.08 0.18 -0.55 8.46 8.24 3h2pB1 SER 142 HA 0.07 0.08 0.23 -0.75 4.49 4.12 3h2pB1 SER 142 HB2 0.02 0.03 0.04 -0.04 3.95 4.00 3h2pB1 SER 142 HB3 0.04 -0.00 0.10 -0.04 3.93 4.03 3h2pB1 ARG 143 H -0.01 0.13 0.09 -0.55 8.46 8.11 3h2pB1 ARG 143 HA -0.31 0.20 0.79 -0.75 4.34 4.26 3h2pB1 ARG 143 HB2 -0.12 -0.09 0.11 -0.04 1.90 1.75 3h2pB1 ARG 143 HB3 -0.26 0.06 -0.03 -0.04 1.80 1.52 3h2pB1 ARG 143 HG2 -0.43 0.05 -0.13 -0.04 1.67 1.13 3h2pB1 ARG 143 HG3 -0.04 -0.06 -0.07 -0.04 1.67 1.46 3h2pB1 ARG 143 HD2 -0.08 -0.06 -0.14 -0.04 3.22 2.89 3h2pB1 ARG 143 HD3 -0.26 0.05 -0.06 -0.04 3.22 2.90 3h2pB1 LEU 144 H -0.11 0.56 0.26 -0.55 8.37 8.55 3h2pB1 LEU 144 HA -0.04 -0.02 0.35 -0.75 4.35 3.89 3h2pB1 LEU 144 HB2 -0.07 0.12 -0.07 -0.04 1.64 1.58 3h2pB1 LEU 144 HB3 -0.05 -0.07 -0.05 -0.04 1.64 1.42 3h2pB1 LEU 144 HG 0.01 0.02 -0.25 -0.04 1.64 1.37 3h2pB1 LEU 144 HD13 -0.03 0.03 -0.14 -0.04 0.93 0.75 3h2pB1 LEU 144 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.74 3h2pB1 ALA 145 H -0.10 0.37 0.09 -0.55 8.40 8.21 3h2pB1 ALA 145 HA -0.05 0.18 0.39 -0.75 4.34 4.10 3h2pB1 ALA 145 HB3 -0.04 0.00 -0.36 -0.04 1.41 0.96 3h2pB1 CYS 146 H -0.04 0.71 0.38 -0.55 8.50 9.00 3h2pB1 CYS 146 HA -0.04 0.29 0.76 -0.75 4.58 4.83 3h2pB1 CYS 146 HB2 -0.06 0.04 0.06 -0.04 2.97 2.97 3h2pB1 CYS 146 HB3 -0.11 0.00 -0.11 -0.04 2.97 2.70 3h2pB1 GLY 147 H -0.02 0.50 0.30 -0.55 8.43 8.66 3h2pB1 GLY 147 HA2 -0.02 0.04 0.56 -0.51 4.01 4.09 3h2pB1 GLY 147 HA3 -0.01 0.24 0.35 -0.51 4.01 4.08 3h2pB1 VAL 148 H -0.02 0.12 0.16 -0.55 8.24 7.96 3h2pB1 VAL 148 HA -0.03 0.27 0.73 -0.75 4.13 4.34 3h2pB1 VAL 148 HB -0.02 -0.06 0.09 -0.04 2.12 2.09 3h2pB1 VAL 148 HG13 -0.03 0.04 -0.10 -0.04 0.97 0.83 3h2pB1 VAL 148 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.79 3h2pB1 ILE 149 H -0.08 0.76 0.30 -0.55 8.25 8.69 3h2pB1 ILE 149 HA -0.05 0.14 0.63 -0.75 4.18 4.15 3h2pB1 ILE 149 HB -0.20 0.07 0.22 -0.04 1.89 1.94 3h2pB1 ILE 149 HG12 -0.09 -0.04 -0.18 -0.04 1.49 1.14 3h2pB1 ILE 149 HG13 -0.10 0.03 -0.09 -0.04 1.21 1.02 3h2pB1 ILE 149 HG23 -0.40 -0.03 -0.26 -0.04 0.93 0.20 3h2pB1 ILE 149 HD13 -0.32 0.00 -0.23 -0.04 0.88 0.29 3h2pB1 GLY 150 H -0.03 0.71 0.44 -0.55 8.43 9.00 3h2pB1 GLY 150 HA2 -0.04 0.11 0.87 -0.51 4.01 4.43 3h2pB1 GLY 150 HA3 -0.03 0.07 0.33 -0.51 4.01 3.87 3h2pB1 ILE 151 H -0.03 0.13 0.21 -0.55 8.25 8.01 3h2pB1 ILE 151 HA -0.02 0.14 0.73 -0.75 4.18 4.28 3h2pB1 ILE 151 HB -0.01 -0.02 0.19 -0.04 1.89 2.01 3h2pB1 ILE 151 HG12 -0.02 0.08 0.09 -0.04 1.49 1.61 3h2pB1 ILE 151 HG13 -0.03 -0.06 0.12 -0.04 1.21 1.19 3h2pB1 ILE 151 HG23 -0.00 0.01 -0.06 -0.04 0.93 0.84 3h2pB1 ILE 151 HD13 -0.01 0.01 0.06 -0.04 0.88 0.89 3h2pB1 ALA 152 H 0.01 0.62 0.35 -0.55 8.40 8.83 3h2pB1 ALA 152 HA 0.00 0.20 0.85 -0.75 4.34 4.64 3h2pB1 ALA 152 HB3 0.01 -0.02 -0.25 -0.04 1.41 1.11 3h2pB1 GLN 153 H 0.02 0.35 0.15 -0.55 8.47 8.45 3h2pB1 GLN 153 HA 0.02 0.20 0.26 -0.75 4.36 4.08 3h2pB1 GLN 153 HB2 0.04 0.17 -0.10 -0.04 2.15 2.22 3h2pB1 GLN 153 HB3 0.05 -0.08 -0.00 -0.04 2.02 1.95 3h2pB1 GLN 153 HG2 0.03 -0.03 0.06 -0.04 2.40 2.42 3h2pB1 GLN 153 HG3 0.03 0.05 0.07 -0.04 2.39 2.50 3h2pB1 GLN 153 HE21 0.04 0.00 -0.00 -0.04 6.97 6.97 3h2pB1 GLN 153 HE22 0.03 0.00 0.01 -0.04 7.69 7.70