============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 19 1.000 -0.377 -24.900 16.707 -99.200 -91.000 TRP 31 1.040 3.489 -26.500 24.750 -99.200 -91.000 TRP6 31 1.020 4.662 -25.356 23.051 -99.200 -91.000 HIS 42 0.900 -13.324 -35.941 22.560 -99.200 -91.000 PHE 44 1.000 -5.531 -30.794 18.456 -99.200 -91.000 HIS 45 0.900 -9.526 -34.040 12.252 -99.200 -91.000 HIS 47 0.900 -11.731 -28.795 9.908 -99.200 -91.000 PHE 49 1.000 -11.488 -22.024 3.093 -99.200 -91.000 HIS 62 0.900 -10.830 -33.035 8.379 -99.200 -91.000 PHE 63 1.000 -3.296 -26.561 5.115 -99.200 -91.000 HIS 96 0.900 2.851 -29.742 3.463 -99.200 -91.000 HIS 105 0.900 -13.817 -32.643 13.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h2rA1 THR 2 HA 0.04 -0.09 0.26 -0.75 4.39 3.85 3h2rA1 THR 2 HB 0.05 -0.04 0.01 -0.04 4.32 4.30 3h2rA1 THR 2 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 3h2rA1 LYS 3 H 0.05 0.19 0.22 -0.55 8.42 8.33 3h2rA1 LYS 3 HA 0.13 0.32 1.08 -0.75 4.32 5.09 3h2rA1 LYS 3 HB2 0.07 0.05 0.03 -0.04 1.87 1.97 3h2rA1 LYS 3 HB3 0.09 0.02 0.04 -0.04 1.79 1.91 3h2rA1 LYS 3 HG2 0.17 0.05 0.00 -0.04 1.46 1.64 3h2rA1 LYS 3 HG3 0.09 -0.03 -0.36 -0.04 1.46 1.12 3h2rA1 LYS 3 HD2 0.08 -0.08 -0.08 -0.04 1.69 1.56 3h2rA1 LYS 3 HD3 0.13 0.03 -0.06 -0.04 1.68 1.74 3h2rA1 LYS 3 HE2 0.12 0.00 -0.06 -0.04 2.99 3.02 3h2rA1 LYS 3 HE3 0.07 -0.01 -0.06 -0.04 2.99 2.96 3h2rA1 ALA 4 H 0.14 0.61 0.41 -0.55 8.40 9.01 3h2rA1 ALA 4 HA 0.02 0.12 0.91 -0.75 4.34 4.64 3h2rA1 ALA 4 HB3 -0.07 -0.00 -0.06 -0.04 1.41 1.23 3h2rA1 VAL 5 H 0.03 0.64 0.36 -0.55 8.24 8.72 3h2rA1 VAL 5 HA 0.08 0.27 0.91 -0.75 4.13 4.64 3h2rA1 VAL 5 HB -0.03 0.00 -0.16 -0.04 2.12 1.90 3h2rA1 VAL 5 HG13 -0.00 -0.00 -0.16 -0.04 0.97 0.76 3h2rA1 VAL 5 HG23 -0.07 -0.01 -0.03 -0.04 0.95 0.80 3h2rA1 CYS 6 H 0.02 0.58 0.33 -0.55 8.50 8.89 3h2rA1 CYS 6 HA 0.03 0.22 0.80 -0.75 4.58 4.88 3h2rA1 CYS 6 HB2 0.19 0.02 -0.26 -0.04 2.97 2.87 3h2rA1 CYS 6 HB3 0.16 -0.06 -0.03 -0.04 2.97 3.01 3h2rA1 VAL 7 H -0.00 0.23 0.13 -0.55 8.24 8.05 3h2rA1 VAL 7 HA -0.02 0.24 1.13 -0.75 4.13 4.74 3h2rA1 VAL 7 HB -0.01 -0.03 0.19 -0.04 2.12 2.22 3h2rA1 VAL 7 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 3h2rA1 VAL 7 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.86 3h2rA1 LEU 8 H -0.01 0.60 0.20 -0.55 8.37 8.62 3h2rA1 LEU 8 HA -0.01 0.17 0.35 -0.75 4.35 4.11 3h2rA1 LEU 8 HB2 -0.00 -0.12 -0.01 -0.04 1.64 1.46 3h2rA1 LEU 8 HB3 -0.00 -0.01 -0.28 -0.04 1.64 1.31 3h2rA1 LEU 8 HG 0.04 -0.00 -0.34 -0.04 1.64 1.30 3h2rA1 LEU 8 HD13 0.11 -0.01 -0.31 -0.04 0.93 0.68 3h2rA1 LEU 8 HD23 0.04 -0.00 -0.39 -0.04 0.89 0.50 3h2rA1 LYS 9 H -0.02 0.66 0.42 -0.55 8.42 8.92 3h2rA1 LYS 9 HA -0.02 0.23 0.84 -0.75 4.32 4.62 3h2rA1 LYS 9 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.91 3h2rA1 LYS 9 HB3 -0.02 0.04 0.13 -0.04 1.79 1.89 3h2rA1 LYS 9 HG2 -0.02 0.06 0.04 -0.04 1.46 1.50 3h2rA1 LYS 9 HG3 -0.02 -0.04 -0.47 -0.04 1.46 0.89 3h2rA1 LYS 9 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 3h2rA1 LYS 9 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 3h2rA1 LYS 9 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 3h2rA1 LYS 9 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 3h2rA1 GLY 10 H -0.02 0.32 0.23 -0.55 8.43 8.40 3h2rA1 GLY 10 HA2 -0.03 0.06 0.83 -0.51 4.01 4.36 3h2rA1 GLY 10 HA3 -0.03 0.29 0.54 -0.51 4.01 4.31 3h2rA1 ASP 11 H -0.02 0.20 0.24 -0.55 8.40 8.27 3h2rA1 ASP 11 HA -0.01 0.11 0.61 -0.75 4.63 4.59 3h2rA1 ASP 11 HB2 -0.01 0.00 0.16 -0.04 2.71 2.82 3h2rA1 ASP 11 HB3 -0.01 0.00 0.10 -0.04 2.70 2.75 3h2rA1 GLY 12 H -0.02 0.03 -0.13 -0.55 8.43 7.77 3h2rA1 GLY 12 HA2 -0.01 0.21 0.84 -0.51 4.01 4.53 3h2rA1 GLY 12 HA3 -0.01 0.00 0.37 -0.51 4.01 3.86 3h2rA1 PRO 13 HA -0.02 0.12 0.39 -0.51 4.44 4.43 3h2rA1 PRO 13 HB2 -0.02 0.01 0.03 -0.04 2.28 2.26 3h2rA1 PRO 13 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.04 3h2rA1 PRO 13 HG2 -0.02 0.18 0.09 -0.04 2.03 2.25 3h2rA1 PRO 13 HG3 -0.01 -0.00 0.08 -0.04 2.03 2.06 3h2rA1 PRO 13 HD2 -0.02 0.11 0.18 -0.04 3.68 3.91 3h2rA1 PRO 13 HD3 -0.01 0.07 0.24 -0.04 3.65 3.91 3h2rA1 VAL 14 H -0.03 -0.02 -0.27 -0.55 8.24 7.37 3h2rA1 VAL 14 HA -0.05 0.35 0.44 -0.75 4.13 4.11 3h2rA1 VAL 14 HB -0.04 -0.02 -0.13 -0.04 2.12 1.88 3h2rA1 VAL 14 HG13 -0.07 -0.00 -0.32 -0.04 0.97 0.53 3h2rA1 VAL 14 HG23 -0.06 -0.01 -0.16 -0.04 0.95 0.67 3h2rA1 GLN 15 H -0.04 0.47 0.35 -0.55 8.47 8.70 3h2rA1 GLN 15 HA -0.03 0.22 0.51 -0.75 4.36 4.31 3h2rA1 GLN 15 HB2 -0.02 0.01 0.17 -0.04 2.15 2.27 3h2rA1 GLN 15 HB3 -0.02 0.07 -0.09 -0.04 2.02 1.94 3h2rA1 GLN 15 HG2 -0.03 0.08 0.01 -0.04 2.40 2.42 3h2rA1 GLN 15 HG3 -0.03 -0.09 -0.12 -0.04 2.39 2.11 3h2rA1 GLN 15 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.85 3h2rA1 GLN 15 HE22 -0.02 -0.06 -0.03 -0.04 7.69 7.54 3h2rA1 GLY 16 H -0.02 0.52 0.37 -0.55 8.43 8.76 3h2rA1 GLY 16 HA2 -0.04 0.04 0.60 -0.51 4.01 4.10 3h2rA1 GLY 16 HA3 -0.04 0.11 0.53 -0.51 4.01 4.10 3h2rA1 ILE 17 H -0.06 0.37 0.35 -0.55 8.25 8.36 3h2rA1 ILE 17 HA -0.05 0.28 1.07 -0.75 4.18 4.73 3h2rA1 ILE 17 HB -0.07 -0.06 0.19 -0.04 1.89 1.91 3h2rA1 ILE 17 HG12 -0.04 0.05 0.04 -0.04 1.49 1.50 3h2rA1 ILE 17 HG13 -0.04 -0.08 -0.31 -0.04 1.21 0.74 3h2rA1 ILE 17 HG23 -0.10 0.00 -0.11 -0.04 0.93 0.68 3h2rA1 ILE 17 HD13 -0.03 -0.00 -0.02 -0.04 0.88 0.78 3h2rA1 ILE 18 H -0.08 0.70 0.33 -0.55 8.25 8.65 3h2rA1 ILE 18 HA -0.28 0.18 0.97 -0.75 4.18 4.30 3h2rA1 ILE 18 HB -0.03 -0.03 -0.01 -0.04 1.89 1.79 3h2rA1 ILE 18 HG12 0.01 -0.08 -0.45 -0.04 1.49 0.93 3h2rA1 ILE 18 HG13 0.24 0.01 -0.28 -0.04 1.21 1.14 3h2rA1 ILE 18 HG23 -0.45 0.01 -0.28 -0.04 0.93 0.18 3h2rA1 ILE 18 HD13 -0.07 0.03 -0.33 -0.04 0.88 0.46 3h2rA1 ASN 19 H -0.80 0.84 0.42 -0.55 8.53 8.44 3h2rA1 ASN 19 HA -0.43 0.19 1.07 -0.75 4.76 4.84 3h2rA1 ASN 19 HB2 -2.90 -0.00 0.14 -0.04 2.88 0.07 3h2rA1 ASN 19 HB3 -1.31 0.05 0.09 -0.04 2.79 1.58 3h2rA1 ASN 19 HD21 -0.34 -0.07 -0.04 -0.04 7.03 6.54 3h2rA1 ASN 19 HD22 -1.13 0.14 0.03 -0.04 7.74 6.74 3h2rA1 PHE 20 H -0.06 0.67 0.38 -0.55 8.34 8.78 3h2rA1 PHE 20 HA 0.07 0.42 1.05 -0.75 4.62 5.41 3h2rA1 PHE 20 HB2 -0.02 -0.14 0.00 -0.04 3.15 2.95 3h2rA1 PHE 20 HB3 0.04 0.03 -0.12 -0.04 3.06 2.98 3h2rA1 PHE 20 HD2 -0.03 0.02 -0.38 -0.04 7.28 6.85 3h2rA1 PHE 20 HE2 -0.05 -0.01 -0.28 -0.04 7.38 7.01 3h2rA1 PHE 20 HZ -0.08 -0.03 -0.24 -0.04 7.32 6.94 3h2rA1 GLU 21 H 0.40 0.59 0.32 -0.55 8.60 9.36 3h2rA1 GLU 21 HA 0.23 0.34 0.89 -0.75 4.29 5.00 3h2rA1 GLU 21 HB2 0.53 -0.00 -0.09 -0.04 2.09 2.49 3h2rA1 GLU 21 HB3 0.30 -0.10 0.08 -0.04 1.99 2.23 3h2rA1 GLU 21 HG2 0.12 -0.05 -0.21 -0.04 2.34 2.16 3h2rA1 GLU 21 HG3 0.16 0.16 0.04 -0.04 2.34 2.66 3h2rA1 GLN 22 H 0.12 0.86 0.22 -0.55 8.47 9.13 3h2rA1 GLN 22 HA 0.09 0.17 0.93 -0.75 4.36 4.80 3h2rA1 GLN 22 HB2 0.10 -0.06 -0.18 -0.04 2.15 1.98 3h2rA1 GLN 22 HB3 0.07 -0.00 0.01 -0.04 2.02 2.06 3h2rA1 GLN 22 HG2 0.05 -0.04 -0.33 -0.04 2.40 2.04 3h2rA1 GLN 22 HG3 0.07 0.22 -0.21 -0.04 2.39 2.43 3h2rA1 GLN 22 HE21 0.05 -0.05 0.03 -0.04 6.97 6.95 3h2rA1 GLN 22 HE22 0.05 0.48 -0.10 -0.04 7.69 8.08 3h2rA1 LYS 23 H 0.05 0.16 0.11 -0.55 8.42 8.18 3h2rA1 LYS 23 HA 0.04 0.18 0.50 -0.75 4.32 4.28 3h2rA1 LYS 23 HB2 0.02 -0.03 0.10 -0.04 1.87 1.92 3h2rA1 LYS 23 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 3h2rA1 LYS 23 HG2 0.03 0.05 -0.06 -0.04 1.46 1.44 3h2rA1 LYS 23 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 3h2rA1 LYS 23 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 3h2rA1 LYS 23 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 3h2rA1 LYS 23 HE2 0.00 0.03 -0.04 -0.04 2.99 2.95 3h2rA1 LYS 23 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 3h2rA1 GLU 24 H 0.03 0.17 0.01 -0.55 8.60 8.26 3h2rA1 GLU 24 HA 0.02 0.23 0.88 -0.75 4.29 4.66 3h2rA1 GLU 24 HB2 0.02 -0.02 0.03 -0.04 2.09 2.08 3h2rA1 GLU 24 HB3 0.01 -0.07 0.04 -0.04 1.99 1.93 3h2rA1 GLU 24 HG2 0.01 0.11 -0.07 -0.04 2.34 2.35 3h2rA1 GLU 24 HG3 0.02 -0.06 -0.30 -0.04 2.34 1.96 3h2rA1 SER 25 H 0.02 0.16 0.10 -0.55 8.46 8.19 3h2rA1 SER 25 HA 0.02 0.12 0.18 -0.75 4.49 4.05 3h2rA1 SER 25 HB2 0.01 0.01 0.02 -0.04 3.95 3.95 3h2rA1 SER 25 HB3 0.01 0.03 0.08 -0.04 3.93 4.01 3h2rA1 ASN 26 H 0.01 -0.04 -0.31 -0.55 8.53 7.65 3h2rA1 ASN 26 HA 0.00 0.27 0.82 -0.75 4.76 5.10 3h2rA1 ASN 26 HB2 -0.00 0.04 0.12 -0.04 2.88 2.99 3h2rA1 ASN 26 HB3 -0.00 -0.08 0.00 -0.04 2.79 2.67 3h2rA1 ASN 26 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.92 3h2rA1 ASN 26 HD22 -0.00 0.01 0.00 -0.04 7.74 7.71 3h2rA1 GLY 27 H 0.02 0.40 -0.36 -0.55 8.43 7.95 3h2rA1 GLY 27 HA2 0.02 0.11 0.63 -0.51 4.01 4.27 3h2rA1 GLY 27 HA3 0.03 -0.10 0.30 -0.51 4.01 3.73 3h2rA1 PRO 28 HA 0.06 0.20 0.39 -0.51 4.44 4.59 3h2rA1 PRO 28 HB2 0.05 -0.02 -0.16 -0.04 2.28 2.12 3h2rA1 PRO 28 HB3 0.05 -0.03 -0.18 -0.04 2.02 1.82 3h2rA1 PRO 28 HG2 0.03 0.00 0.02 -0.04 2.03 2.04 3h2rA1 PRO 28 HG3 0.03 0.05 0.03 -0.04 2.03 2.09 3h2rA1 PRO 28 HD2 0.03 0.03 0.18 -0.04 3.68 3.88 3h2rA1 PRO 28 HD3 0.03 0.09 0.22 -0.04 3.65 3.95 3h2rA1 VAL 29 H 0.10 0.79 0.32 -0.55 8.24 8.90 3h2rA1 VAL 29 HA 0.14 0.23 0.95 -0.75 4.13 4.70 3h2rA1 VAL 29 HB 0.17 -0.05 0.05 -0.04 2.12 2.24 3h2rA1 VAL 29 HG13 0.29 -0.00 -0.32 -0.04 0.97 0.89 3h2rA1 VAL 29 HG23 0.11 0.04 -0.28 -0.04 0.95 0.78 3h2rA1 LYS 30 H 0.18 0.73 0.35 -0.55 8.42 9.12 3h2rA1 LYS 30 HA 0.15 0.18 0.94 -0.75 4.32 4.83 3h2rA1 LYS 30 HB2 0.06 -0.03 0.11 -0.04 1.87 1.96 3h2rA1 LYS 30 HB3 0.20 -0.04 0.18 -0.04 1.79 2.09 3h2rA1 LYS 30 HG2 -0.26 -0.06 -0.06 -0.04 1.46 1.05 3h2rA1 LYS 30 HG3 0.22 0.01 -0.25 -0.04 1.46 1.40 3h2rA1 LYS 30 HD2 0.08 0.29 0.12 -0.04 1.69 2.14 3h2rA1 LYS 30 HD3 -0.02 -0.07 -0.02 -0.04 1.68 1.53 3h2rA1 LYS 30 HE2 -0.01 -0.04 -0.15 -0.04 2.99 2.75 3h2rA1 LYS 30 HE3 -0.16 -0.05 -0.07 -0.04 2.99 2.67 3h2rA1 VAL 31 H 0.20 0.79 0.38 -0.55 8.24 9.05 3h2rA1 VAL 31 HA -0.08 0.40 1.09 -0.75 4.13 4.79 3h2rA1 VAL 31 HB 0.12 -0.11 0.08 -0.04 2.12 2.17 3h2rA1 VAL 31 HG13 -0.29 -0.00 -0.19 -0.04 0.97 0.44 3h2rA1 VAL 31 HG23 0.21 0.03 -0.26 -0.04 0.95 0.89 3h2rA1 TRP 32 H -0.30 0.63 0.32 -0.55 7.97 8.07 3h2rA1 TRP 32 HA -0.08 0.29 0.70 -0.75 4.62 4.78 3h2rA1 TRP 32 HB2 -0.05 0.07 0.24 -0.04 3.23 3.45 3h2rA1 TRP 32 HB3 -0.04 -0.03 -0.27 -0.04 3.23 2.84 3h2rA1 TRP 32 HD1 -0.03 -0.00 -0.11 -0.04 7.22 7.04 3h2rA1 TRP 32 HE1 -0.02 -0.02 -0.06 -0.04 10.20 10.06 3h2rA1 TRP 32 HE3 -0.05 -0.07 -0.48 -0.04 7.59 6.95 3h2rA1 TRP 32 HZ2 -0.00 -0.01 -0.07 -0.04 7.44 7.32 3h2rA1 TRP 32 HZ3 0.01 0.03 -0.29 -0.04 7.13 6.85 3h2rA1 TRP 32 HH2 0.02 0.05 -0.16 -0.04 7.19 7.06 3h2rA1 GLY 33 H 0.08 0.58 0.46 -0.55 8.43 9.01 3h2rA1 GLY 33 HA2 -0.09 -0.01 0.45 -0.51 4.01 3.85 3h2rA1 GLY 33 HA3 -0.20 0.28 0.88 -0.51 4.01 4.46 3h2rA1 SER 34 H -0.08 0.46 0.39 -0.55 8.46 8.68 3h2rA1 SER 34 HA -0.07 0.25 0.91 -0.75 4.49 4.82 3h2rA1 SER 34 HB2 -0.04 0.04 0.07 -0.04 3.95 3.97 3h2rA1 SER 34 HB3 -0.02 0.00 -0.09 -0.04 3.93 3.78 3h2rA1 ILE 35 H -0.08 0.61 0.34 -0.55 8.25 8.57 3h2rA1 ILE 35 HA -0.06 0.22 0.99 -0.75 4.18 4.57 3h2rA1 ILE 35 HB -0.13 -0.06 0.01 -0.04 1.89 1.67 3h2rA1 ILE 35 HG12 -0.06 0.02 -0.30 -0.04 1.49 1.11 3h2rA1 ILE 35 HG13 -0.15 -0.10 -0.55 -0.04 1.21 0.37 3h2rA1 ILE 35 HG23 -0.09 0.02 -0.23 -0.04 0.93 0.60 3h2rA1 ILE 35 HD13 -0.21 0.00 -0.25 -0.04 0.88 0.38 3h2rA1 LYS 36 H -0.05 0.85 0.43 -0.55 8.42 9.10 3h2rA1 LYS 36 HA -0.05 0.19 1.02 -0.75 4.32 4.73 3h2rA1 LYS 36 HB2 -0.03 0.07 0.11 -0.04 1.87 1.98 3h2rA1 LYS 36 HB3 -0.03 -0.02 0.11 -0.04 1.79 1.81 3h2rA1 LYS 36 HG2 -0.03 -0.03 -0.11 -0.04 1.46 1.25 3h2rA1 LYS 36 HG3 -0.04 -0.05 -0.22 -0.04 1.46 1.12 3h2rA1 LYS 36 HD2 -0.02 0.03 -0.04 -0.04 1.69 1.61 3h2rA1 LYS 36 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 3h2rA1 LYS 36 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.84 3h2rA1 LYS 36 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 3h2rA1 GLY 37 H -0.04 0.19 0.15 -0.55 8.43 8.18 3h2rA1 GLY 37 HA2 -0.03 0.00 0.26 -0.51 4.01 3.73 3h2rA1 GLY 37 HA3 -0.04 0.15 0.18 -0.51 4.01 3.79 3h2rA1 LEU 38 H -0.07 0.42 -0.08 -0.55 8.37 8.10 3h2rA1 LEU 38 HA -0.14 0.09 0.57 -0.75 4.35 4.11 3h2rA1 LEU 38 HB2 -0.13 -0.01 -0.18 -0.04 1.64 1.27 3h2rA1 LEU 38 HB3 -0.43 0.16 -0.12 -0.04 1.64 1.20 3h2rA1 LEU 38 HG -0.18 -0.00 -0.39 -0.04 1.64 1.02 3h2rA1 LEU 38 HD13 -0.23 -0.01 -0.23 -0.04 0.93 0.42 3h2rA1 LEU 38 HD23 -0.56 0.01 -0.20 -0.04 0.89 0.10 3h2rA1 THR 39 H 0.07 0.12 0.07 -0.55 8.28 7.99 3h2rA1 THR 39 HA 0.05 0.04 0.64 -0.75 4.39 4.37 3h2rA1 THR 39 HB 0.07 0.02 0.05 -0.04 4.32 4.42 3h2rA1 THR 39 HG23 0.06 -0.01 0.04 -0.04 1.22 1.26 3h2rA1 GLU 40 H 0.05 0.04 0.07 -0.55 8.60 8.22 3h2rA1 GLU 40 HA 0.05 0.12 0.23 -0.75 4.29 3.94 3h2rA1 GLU 40 HB2 0.02 -0.00 0.03 -0.04 2.09 2.10 3h2rA1 GLU 40 HB3 0.02 -0.06 0.06 -0.04 1.99 1.98 3h2rA1 GLU 40 HG2 0.01 0.01 -0.19 -0.04 2.34 2.13 3h2rA1 GLU 40 HG3 0.02 0.06 -0.18 -0.04 2.34 2.20 3h2rA1 GLY 41 H 0.05 0.44 0.30 -0.55 8.43 8.68 3h2rA1 GLY 41 HA2 -0.00 -0.04 0.31 -0.51 4.01 3.76 3h2rA1 GLY 41 HA3 -0.04 0.17 0.90 -0.51 4.01 4.54 3h2rA1 LEU 42 H -0.10 0.08 0.17 -0.55 8.37 7.98 3h2rA1 LEU 42 HA -0.01 0.27 0.54 -0.75 4.35 4.39 3h2rA1 LEU 42 HB2 -0.07 -0.05 0.13 -0.04 1.64 1.61 3h2rA1 LEU 42 HB3 -0.03 -0.02 -0.03 -0.04 1.64 1.52 3h2rA1 LEU 42 HG -0.02 -0.07 0.02 -0.04 1.64 1.52 3h2rA1 LEU 42 HD13 -0.01 0.00 -0.00 -0.04 0.93 0.88 3h2rA1 LEU 42 HD23 0.00 0.01 -0.14 -0.04 0.89 0.72 3h2rA1 HIS 43 H 0.07 0.56 0.30 -0.55 8.41 8.80 3h2rA1 HIS 43 HA 0.04 0.16 0.42 -0.75 4.63 4.49 3h2rA1 HIS 43 HB2 -0.02 -0.13 -0.01 -0.04 3.26 3.06 3h2rA1 HIS 43 HB3 0.03 0.18 -0.04 -0.04 3.20 3.32 3h2rA1 HIS 43 HD2 -0.02 0.03 -0.28 -0.04 6.97 6.66 3h2rA1 HIS 43 HE1 0.01 -0.14 0.02 -0.04 7.75 7.60 3h2rA1 GLY 44 H 0.11 0.68 0.02 -0.55 8.43 8.69 3h2rA1 GLY 44 HA2 -0.00 0.03 0.46 -0.51 4.01 3.99 3h2rA1 GLY 44 HA3 -0.07 0.05 0.19 -0.51 4.01 3.68 3h2rA1 PHE 45 H -0.16 0.42 0.23 -0.55 8.34 8.27 3h2rA1 PHE 45 HA -0.07 0.22 0.93 -0.75 4.62 4.95 3h2rA1 PHE 45 HB2 -0.01 -0.01 -0.23 -0.04 3.15 2.85 3h2rA1 PHE 45 HB3 -0.00 0.01 -0.10 -0.04 3.06 2.92 3h2rA1 PHE 45 HD2 0.01 0.06 -0.15 -0.04 7.28 7.16 3h2rA1 PHE 45 HE2 -0.01 -0.03 -0.26 -0.04 7.38 7.04 3h2rA1 PHE 45 HZ -0.05 -0.04 -0.26 -0.04 7.32 6.93 3h2rA1 HIS 46 H -0.07 0.69 0.30 -0.55 8.41 8.79 3h2rA1 HIS 46 HA -0.10 0.24 1.23 -0.75 4.63 5.25 3h2rA1 HIS 46 HB2 0.04 -0.02 -0.10 -0.04 3.26 3.14 3h2rA1 HIS 46 HB3 -0.43 0.07 -0.12 -0.04 3.20 2.67 3h2rA1 HIS 46 HD2 0.04 -0.01 -0.00 -0.04 6.97 6.95 3h2rA1 HIS 46 HE1 -0.09 0.04 -0.13 -0.04 7.75 7.53 3h2rA1 VAL 47 H -0.00 0.70 0.39 -0.55 8.24 8.78 3h2rA1 VAL 47 HA -0.01 0.24 1.06 -0.75 4.13 4.66 3h2rA1 VAL 47 HB 0.05 -0.11 0.20 -0.04 2.12 2.23 3h2rA1 VAL 47 HG13 -0.16 0.02 -0.17 -0.04 0.97 0.62 3h2rA1 VAL 47 HG23 -0.05 0.00 -0.04 -0.04 0.95 0.82 3h2rA1 HIS 48 H 0.12 0.86 0.32 -0.55 8.41 9.17 3h2rA1 HIS 48 HA -0.02 0.01 0.93 -0.75 4.63 4.80 3h2rA1 HIS 48 HB2 -0.03 -0.04 -0.01 -0.04 3.26 3.15 3h2rA1 HIS 48 HB3 -0.01 0.20 -0.21 -0.04 3.20 3.14 3h2rA1 HIS 48 HD2 -0.04 0.06 -0.45 -0.04 6.97 6.50 3h2rA1 HIS 48 HE1 0.27 -0.05 -0.13 -0.04 7.75 7.80 3h2rA1 GLU 49 H -0.06 0.62 0.08 -0.55 8.60 8.69 3h2rA1 GLU 49 HA -0.13 -0.03 0.08 -0.75 4.29 3.46 3h2rA1 GLU 49 HB2 -0.24 0.03 -0.04 -0.04 2.09 1.79 3h2rA1 GLU 49 HB3 -0.95 0.01 0.11 -0.04 1.99 1.11 3h2rA1 GLU 49 HG2 -1.04 -0.00 -0.19 -0.04 2.34 1.06 3h2rA1 GLU 49 HG3 -0.15 -0.03 0.00 -0.04 2.34 2.12 3h2rA1 PHE 50 H -0.07 0.66 0.07 -0.55 8.34 8.45 3h2rA1 PHE 50 HA -0.02 0.19 0.91 -0.75 4.62 4.94 3h2rA1 PHE 50 HB2 0.01 0.10 0.03 -0.04 3.15 3.26 3h2rA1 PHE 50 HB3 -0.00 -0.07 -0.01 -0.04 3.06 2.94 3h2rA1 PHE 50 HD2 0.02 0.06 -0.18 -0.04 7.28 7.15 3h2rA1 PHE 50 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.32 3h2rA1 PHE 50 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.26 3h2rA1 GLY 51 H 0.10 0.27 0.17 -0.55 8.43 8.42 3h2rA1 GLY 51 HA2 0.01 0.07 0.45 -0.51 4.01 4.03 3h2rA1 GLY 51 HA3 0.00 0.27 0.35 -0.51 4.01 4.12 3h2rA1 ASP 52 H 0.09 0.44 -0.76 -0.55 8.40 7.62 3h2rA1 ASP 52 HA 0.01 0.10 0.77 -0.75 4.63 4.76 3h2rA1 ASP 52 HB2 -0.00 0.00 -0.10 -0.04 2.71 2.57 3h2rA1 ASP 52 HB3 0.05 0.31 0.00 -0.04 2.70 3.02 3h2rA1 ASN 53 H -0.00 0.22 0.02 -0.55 8.53 8.22 3h2rA1 ASN 53 HA -0.01 0.41 0.71 -0.75 4.76 5.12 3h2rA1 ASN 53 HB2 -0.01 0.03 -0.15 -0.04 2.88 2.71 3h2rA1 ASN 53 HB3 -0.01 0.02 0.01 -0.04 2.79 2.77 3h2rA1 ASN 53 HD21 -0.02 0.02 0.02 -0.04 7.03 7.01 3h2rA1 ASN 53 HD22 -0.01 0.01 0.01 -0.04 7.74 7.70 3h2rA1 THR 54 H -0.01 0.13 -0.30 -0.55 8.28 7.55 3h2rA1 THR 54 HA -0.01 0.11 0.34 -0.75 4.39 4.07 3h2rA1 THR 54 HB -0.01 0.03 0.04 -0.04 4.32 4.34 3h2rA1 THR 54 HG23 -0.02 -0.00 0.02 -0.04 1.22 1.17 3h2rA1 ALA 55 H -0.01 0.12 -0.42 -0.55 8.40 7.55 3h2rA1 ALA 55 HA -0.01 0.24 0.75 -0.75 4.34 4.57 3h2rA1 ALA 55 HB3 -0.00 -0.00 -0.01 -0.04 1.41 1.36 3h2rA1 GLY 56 H -0.01 0.47 -0.34 -0.55 8.43 8.00 3h2rA1 GLY 56 HA2 -0.02 0.14 0.28 -0.51 4.01 3.90 3h2rA1 GLY 56 HA3 -0.02 0.01 0.42 -0.51 4.01 3.92 3h2rA1 CYS 57 H -0.03 0.17 0.17 -0.55 8.50 8.26 3h2rA1 CYS 57 HA -0.06 0.14 0.36 -0.75 4.58 4.25 3h2rA1 CYS 57 HB2 -0.06 0.02 0.02 -0.04 2.97 2.91 3h2rA1 CYS 57 HB3 -0.14 0.03 -0.01 -0.04 2.97 2.81 3h2rA1 THR 58 H -0.01 0.31 -0.16 -0.55 8.28 7.86 3h2rA1 THR 58 HA 0.01 0.07 0.33 -0.75 4.39 4.04 3h2rA1 THR 58 HB 0.01 0.07 0.04 -0.04 4.32 4.40 3h2rA1 THR 58 HG23 0.02 -0.01 0.01 -0.04 1.22 1.20 3h2rA1 SER 59 H 0.01 0.24 -0.55 -0.55 8.46 7.61 3h2rA1 SER 59 HA 0.04 0.12 0.53 -0.75 4.49 4.43 3h2rA1 SER 59 HB2 0.01 -0.02 0.01 -0.04 3.95 3.91 3h2rA1 SER 59 HB3 0.00 -0.04 -0.06 -0.04 3.93 3.79 3h2rA1 ALA 60 H 0.03 0.35 -0.47 -0.55 8.40 7.76 3h2rA1 ALA 60 HA 0.13 0.07 0.42 -0.75 4.34 4.21 3h2rA1 ALA 60 HB3 -0.04 0.01 0.03 -0.04 1.41 1.36 3h2rA1 GLY 61 H 0.17 0.10 -0.44 -0.55 8.43 7.71 3h2rA1 GLY 61 HA2 0.24 -0.01 0.25 -0.51 4.01 3.98 3h2rA1 GLY 61 HA3 0.33 0.06 0.49 -0.51 4.01 4.38 3h2rA1 PRO 62 HA 0.18 0.08 0.39 -0.51 4.44 4.58 3h2rA1 PRO 62 HB2 -0.02 0.20 -0.02 -0.04 2.28 2.41 3h2rA1 PRO 62 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 3h2rA1 PRO 62 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 3h2rA1 PRO 62 HG3 0.08 0.01 0.07 -0.04 2.03 2.15 3h2rA1 PRO 62 HD2 -0.12 0.09 0.17 -0.04 3.68 3.78 3h2rA1 PRO 62 HD3 0.19 0.07 0.22 -0.04 3.65 4.10 3h2rA1 HIS 63 H 0.10 0.06 0.10 -0.55 8.41 8.13 3h2rA1 HIS 63 HA -0.57 0.15 0.52 -0.75 4.63 3.98 3h2rA1 HIS 63 HB2 -0.23 -0.05 0.02 -0.04 3.26 2.97 3h2rA1 HIS 63 HB3 -0.27 0.06 -0.06 -0.04 3.20 2.88 3h2rA1 HIS 63 HD2 -0.56 0.00 -0.08 -0.04 6.97 6.29 3h2rA1 HIS 63 HE1 -0.05 0.04 -0.07 -0.04 7.75 7.63 3h2rA1 PHE 64 H -0.01 0.76 0.35 -0.55 8.34 8.89 3h2rA1 PHE 64 HA -0.16 0.02 0.40 -0.75 4.62 4.13 3h2rA1 PHE 64 HB2 -0.13 0.07 -0.40 -0.04 3.15 2.64 3h2rA1 PHE 64 HB3 -0.12 -0.02 0.03 -0.04 3.06 2.90 3h2rA1 PHE 64 HD2 -0.13 -0.04 -0.12 -0.04 7.28 6.95 3h2rA1 PHE 64 HE2 -0.08 0.06 -0.08 -0.04 7.38 7.23 3h2rA1 PHE 64 HZ -0.04 0.14 0.01 -0.04 7.32 7.39 3h2rA1 ASN 65 H -0.35 0.18 0.00 -0.55 8.53 7.82 3h2rA1 ASN 65 HA -0.53 0.01 0.62 -0.75 4.76 4.10 3h2rA1 ASN 65 HB2 -0.18 0.08 -0.50 -0.04 2.88 2.24 3h2rA1 ASN 65 HB3 -0.17 0.04 -0.07 -0.04 2.79 2.54 3h2rA1 ASN 65 HD21 -0.11 0.02 0.10 -0.04 7.03 7.00 3h2rA1 ASN 65 HD22 -0.12 0.02 -0.19 -0.04 7.74 7.41 3h2rA1 PRO 66 HA -0.18 0.08 0.19 -0.51 4.44 4.02 3h2rA1 PRO 66 HB2 -0.15 -0.01 0.04 -0.04 2.28 2.12 3h2rA1 PRO 66 HB3 -0.06 0.06 0.08 -0.04 2.02 2.05 3h2rA1 PRO 66 HG2 -0.49 0.08 0.01 -0.04 2.03 1.59 3h2rA1 PRO 66 HG3 -0.49 0.13 0.08 -0.04 2.03 1.70 3h2rA1 PRO 66 HD2 -0.85 0.08 0.11 -0.04 3.68 2.97 3h2rA1 PRO 66 HD3 -2.04 0.09 -0.04 -0.04 3.65 1.63 3h2rA1 ARG 80 HA -0.10 -0.06 0.39 -0.75 4.34 3.81 3h2rA1 ARG 80 HB2 -0.06 -0.05 0.02 -0.04 1.90 1.77 3h2rA1 ARG 80 HB3 -0.10 0.06 -0.03 -0.04 1.80 1.69 3h2rA1 ARG 80 HG2 -0.11 0.01 -0.02 -0.04 1.67 1.51 3h2rA1 ARG 80 HG3 -0.10 -0.01 0.04 -0.04 1.67 1.56 3h2rA1 ARG 80 HD2 -0.18 -0.03 -0.04 -0.04 3.22 2.94 3h2rA1 ARG 80 HD3 -0.12 0.04 -0.14 -0.04 3.22 2.97 3h2rA1 VAL 81 H -0.21 0.07 0.35 -0.55 8.24 7.90 3h2rA1 VAL 81 HA -0.11 0.03 0.33 -0.75 4.13 3.63 3h2rA1 VAL 81 HB -0.52 0.02 0.09 -0.04 2.12 1.67 3h2rA1 VAL 81 HG13 -0.22 0.01 -0.21 -0.04 0.97 0.51 3h2rA1 VAL 81 HG23 -0.55 -0.01 -0.02 -0.04 0.95 0.33 3h2rA1 GLY 82 H -0.10 0.48 -0.04 -0.55 8.43 8.23 3h2rA1 GLY 82 HA2 0.10 0.05 0.40 -0.51 4.01 4.04 3h2rA1 GLY 82 HA3 0.04 0.12 0.44 -0.51 4.01 4.10 3h2rA1 ASP 83 H 0.00 0.46 -0.52 -0.55 8.40 7.80 3h2rA1 ASP 83 HA 0.22 0.00 0.69 -0.75 4.63 4.79 3h2rA1 ASP 83 HB2 0.04 0.27 0.23 -0.04 2.71 3.20 3h2rA1 ASP 83 HB3 0.11 -0.13 0.08 -0.04 2.70 2.72 3h2rA1 LEU 84 H 0.18 0.51 0.47 -0.55 8.37 8.99 3h2rA1 LEU 84 HA 0.12 0.11 0.61 -0.75 4.35 4.44 3h2rA1 LEU 84 HB2 0.09 0.18 0.01 -0.04 1.64 1.88 3h2rA1 LEU 84 HB3 0.23 -0.10 0.06 -0.04 1.64 1.79 3h2rA1 LEU 84 HG 0.00 0.10 -0.06 -0.04 1.64 1.63 3h2rA1 LEU 84 HD13 -0.10 -0.03 -0.16 -0.04 0.93 0.60 3h2rA1 LEU 84 HD23 0.11 0.01 -0.14 -0.04 0.89 0.82 3h2rA1 GLY 85 H 0.20 0.01 -0.16 -0.55 8.43 7.94 3h2rA1 GLY 85 HA2 0.12 -0.02 0.26 -0.51 4.01 3.86 3h2rA1 GLY 85 HA3 0.11 0.16 0.73 -0.51 4.01 4.50 3h2rA1 ASN 86 H 0.07 0.16 0.19 -0.55 8.53 8.41 3h2rA1 ASN 86 HA 0.08 0.30 0.95 -0.75 4.76 5.33 3h2rA1 ASN 86 HB2 0.04 -0.02 0.05 -0.04 2.88 2.90 3h2rA1 ASN 86 HB3 0.03 0.03 -0.05 -0.04 2.79 2.75 3h2rA1 ASN 86 HD21 0.04 0.17 -0.05 -0.04 7.03 7.15 3h2rA1 ASN 86 HD22 0.03 0.02 -0.03 -0.04 7.74 7.72 3h2rA1 VAL 87 H 0.02 0.66 0.26 -0.55 8.24 8.63 3h2rA1 VAL 87 HA -0.07 0.19 0.86 -0.75 4.13 4.36 3h2rA1 VAL 87 HB -0.20 -0.00 -0.06 -0.04 2.12 1.81 3h2rA1 VAL 87 HG13 -0.61 0.00 -0.19 -0.04 0.97 0.12 3h2rA1 VAL 87 HG23 -0.12 0.04 -0.15 -0.04 0.95 0.68 3h2rA1 THR 88 H -0.03 0.24 0.13 -0.55 8.28 8.06 3h2rA1 THR 88 HA 0.04 0.33 0.93 -0.75 4.39 4.94 3h2rA1 THR 88 HB -0.00 -0.02 0.10 -0.04 4.32 4.35 3h2rA1 THR 88 HG23 0.01 -0.01 -0.19 -0.04 1.22 0.98 3h2rA1 ALA 89 H 0.10 0.74 0.24 -0.55 8.40 8.92 3h2rA1 ALA 89 HA -0.00 0.17 0.46 -0.75 4.34 4.22 3h2rA1 ALA 89 HB3 0.04 0.03 -0.28 -0.04 1.41 1.16 3h2rA1 ASP 90 H -0.00 0.55 0.19 -0.55 8.40 8.59 3h2rA1 ASP 90 HA 0.01 0.18 0.63 -0.75 4.63 4.69 3h2rA1 ASP 90 HB2 -0.00 -0.09 0.24 -0.04 2.71 2.82 3h2rA1 ASP 90 HB3 -0.00 0.13 0.17 -0.04 2.70 2.96 3h2rA1 LYS 91 H 0.00 0.19 0.18 -0.55 8.42 8.23 3h2rA1 LYS 91 HA 0.01 0.13 0.41 -0.75 4.32 4.12 3h2rA1 LYS 91 HB2 0.00 0.05 0.13 -0.04 1.87 2.02 3h2rA1 LYS 91 HB3 0.00 0.02 0.15 -0.04 1.79 1.92 3h2rA1 LYS 91 HG2 0.00 -0.06 0.11 -0.04 1.46 1.47 3h2rA1 LYS 91 HG3 0.00 0.04 -0.18 -0.04 1.46 1.28 3h2rA1 LYS 91 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 3h2rA1 LYS 91 HD3 0.00 0.01 0.03 -0.04 1.68 1.69 3h2rA1 LYS 91 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 3h2rA1 LYS 91 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 3h2rA1 ASP 92 H -0.00 -0.03 -0.38 -0.55 8.40 7.44 3h2rA1 ASP 92 HA -0.00 0.23 0.76 -0.75 4.63 4.87 3h2rA1 ASP 92 HB2 -0.01 -0.07 0.03 -0.04 2.71 2.62 3h2rA1 ASP 92 HB3 -0.01 0.05 0.11 -0.04 2.70 2.81 3h2rA1 GLY 93 H 0.00 0.43 -0.39 -0.55 8.43 7.92 3h2rA1 GLY 93 HA2 -0.00 0.22 0.08 -0.51 4.01 3.81 3h2rA1 GLY 93 HA3 -0.01 0.11 0.44 -0.51 4.01 4.03 3h2rA1 VAL 94 H -0.01 -0.08 -0.16 -0.55 8.24 7.44 3h2rA1 VAL 94 HA -0.04 0.39 1.02 -0.75 4.13 4.74 3h2rA1 VAL 94 HB -0.02 -0.13 0.08 -0.04 2.12 2.01 3h2rA1 VAL 94 HG13 -0.03 0.01 -0.21 -0.04 0.97 0.71 3h2rA1 VAL 94 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 3h2rA1 ALA 95 H -0.07 0.82 0.34 -0.55 8.40 8.95 3h2rA1 ALA 95 HA -0.04 0.31 1.06 -0.75 4.34 4.91 3h2rA1 ALA 95 HB3 -0.09 -0.02 -0.21 -0.04 1.41 1.05 3h2rA1 ASP 96 H -0.03 0.21 0.22 -0.55 8.40 8.24 3h2rA1 ASP 96 HA -0.03 0.15 0.90 -0.75 4.63 4.89 3h2rA1 ASP 96 HB2 -0.01 -0.04 0.12 -0.04 2.71 2.74 3h2rA1 ASP 96 HB3 -0.01 -0.02 0.16 -0.04 2.70 2.79 3h2rA1 VAL 97 H -0.03 0.76 0.35 -0.55 8.24 8.76 3h2rA1 VAL 97 HA -0.09 0.16 0.95 -0.75 4.13 4.40 3h2rA1 VAL 97 HB -0.09 -0.10 -0.09 -0.04 2.12 1.80 3h2rA1 VAL 97 HG13 -0.05 0.04 -0.30 -0.04 0.97 0.62 3h2rA1 VAL 97 HG23 -0.35 0.01 -0.35 -0.04 0.95 0.22 3h2rA1 SER 98 H 0.01 0.24 0.01 -0.55 8.46 8.17 3h2rA1 SER 98 HA 0.13 0.23 0.81 -0.75 4.49 4.90 3h2rA1 SER 98 HB2 0.05 -0.00 -0.09 -0.04 3.95 3.86 3h2rA1 SER 98 HB3 0.03 -0.03 0.15 -0.04 3.93 4.03 3h2rA1 ILE 99 H 0.12 0.83 0.34 -0.55 8.25 8.99 3h2rA1 ILE 99 HA 0.07 0.15 0.99 -0.75 4.18 4.64 3h2rA1 ILE 99 HB 0.14 -0.02 0.07 -0.04 1.89 2.04 3h2rA1 ILE 99 HG12 0.09 0.08 -0.07 -0.04 1.49 1.54 3h2rA1 ILE 99 HG13 0.08 -0.21 -0.32 -0.04 1.21 0.72 3h2rA1 ILE 99 HG23 0.12 0.00 -0.16 -0.04 0.93 0.85 3h2rA1 ILE 99 HD13 0.24 0.04 -0.09 -0.04 0.88 1.02 3h2rA1 GLU 100 H 0.07 0.23 0.20 -0.55 8.60 8.55 3h2rA1 GLU 100 HA 0.09 0.29 0.83 -0.75 4.29 4.75 3h2rA1 GLU 100 HB2 0.04 -0.02 0.01 -0.04 2.09 2.08 3h2rA1 GLU 100 HB3 0.04 -0.03 0.14 -0.04 1.99 2.10 3h2rA1 GLU 100 HG2 0.05 -0.03 -0.17 -0.04 2.34 2.15 3h2rA1 GLU 100 HG3 0.06 0.06 -0.12 -0.04 2.34 2.30 3h2rA1 ASP 101 H 0.11 0.68 0.21 -0.55 8.40 8.85 3h2rA1 ASP 101 HA 0.08 0.14 1.02 -0.75 4.63 5.11 3h2rA1 ASP 101 HB2 0.12 0.04 -0.12 -0.04 2.71 2.70 3h2rA1 ASP 101 HB3 0.13 0.05 0.10 -0.04 2.70 2.94 3h2rA1 SER 102 H 0.07 0.17 0.17 -0.55 8.46 8.32 3h2rA1 SER 102 HA 0.07 0.22 0.74 -0.75 4.49 4.76 3h2rA1 SER 102 HB2 0.04 0.08 0.09 -0.04 3.95 4.12 3h2rA1 SER 102 HB3 0.04 -0.05 -0.02 -0.04 3.93 3.86 3h2rA1 VAL 103 H 0.08 -0.07 -0.07 -0.55 8.24 7.64 3h2rA1 VAL 103 HA 0.14 0.16 0.84 -0.75 4.13 4.52 3h2rA1 VAL 103 HB 0.06 0.06 0.11 -0.04 2.12 2.31 3h2rA1 VAL 103 HG13 0.05 -0.00 -0.07 -0.04 0.97 0.90 3h2rA1 VAL 103 HG23 0.05 -0.03 -0.03 -0.04 0.95 0.91 3h2rA1 ILE 104 H 0.11 -0.08 -0.01 -0.55 8.25 7.71 3h2rA1 ILE 104 HA 0.16 0.16 0.58 -0.75 4.18 4.32 3h2rA1 ILE 104 HB 0.09 0.08 0.09 -0.04 1.89 2.11 3h2rA1 ILE 104 HG12 0.12 -0.15 -0.02 -0.04 1.49 1.40 3h2rA1 ILE 104 HG13 0.12 0.03 -0.31 -0.04 1.21 1.02 3h2rA1 ILE 104 HG23 0.10 -0.02 -0.02 -0.04 0.93 0.96 3h2rA1 ILE 104 HD13 0.18 0.00 -0.13 -0.04 0.88 0.89 3h2rA1 SER 105 H 0.11 0.57 0.16 -0.55 8.46 8.75 3h2rA1 SER 105 HA 0.07 0.11 0.48 -0.75 4.49 4.40 3h2rA1 SER 105 HB2 0.09 0.12 -0.29 -0.04 3.95 3.82 3h2rA1 SER 105 HB3 0.09 -0.02 -0.05 -0.04 3.93 3.91 3h2rA1 LEU 106 H 0.04 0.18 -0.01 -0.55 8.37 8.03 3h2rA1 LEU 106 HA -0.04 0.22 0.70 -0.75 4.35 4.48 3h2rA1 LEU 106 HB2 0.03 0.03 -0.07 -0.04 1.64 1.58 3h2rA1 LEU 106 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.58 3h2rA1 LEU 106 HG 0.06 -0.01 -0.32 -0.04 1.64 1.33 3h2rA1 LEU 106 HD13 0.09 -0.01 -0.41 -0.04 0.93 0.57 3h2rA1 LEU 106 HD23 -0.12 0.04 -0.29 -0.04 0.89 0.48 3h2rA1 SER 107 H 0.03 0.21 -0.14 -0.55 8.46 8.01 3h2rA1 SER 107 HA 0.01 0.13 0.25 -0.75 4.49 4.12 3h2rA1 SER 107 HB2 0.01 -0.10 0.14 -0.04 3.95 3.96 3h2rA1 SER 107 HB3 0.01 0.15 0.01 -0.04 3.93 4.05 3h2rA1 GLY 108 H 0.01 0.09 0.09 -0.55 8.43 8.08 3h2rA1 GLY 108 HA2 0.01 0.01 0.32 -0.51 4.01 3.85 3h2rA1 GLY 108 HA3 0.00 0.08 0.45 -0.51 4.01 4.03 3h2rA1 ASP 109 H 0.00 0.11 0.15 -0.55 8.40 8.11 3h2rA1 ASP 109 HA 0.10 0.12 0.35 -0.75 4.63 4.45 3h2rA1 ASP 109 HB2 0.11 0.03 0.09 -0.04 2.71 2.90 3h2rA1 ASP 109 HB3 0.04 -0.03 0.09 -0.04 2.70 2.76 3h2rA1 HIS 110 H 0.14 0.10 -0.25 -0.55 8.41 7.85 3h2rA1 HIS 110 HA 0.19 0.16 0.67 -0.75 4.63 4.90 3h2rA1 HIS 110 HB2 0.06 0.05 0.02 -0.04 3.26 3.34 3h2rA1 HIS 110 HB3 0.10 0.03 0.13 -0.04 3.20 3.41 3h2rA1 HIS 110 HD2 -0.01 -0.02 -0.50 -0.04 6.97 6.39 3h2rA1 HIS 110 HE1 -0.03 -0.04 -0.02 -0.04 7.75 7.62 3h2rA1 ILE 112 HA -0.43 -0.03 -0.06 -0.75 4.18 2.90 3h2rA1 ILE 112 HB -0.29 -0.09 -0.01 -0.04 1.89 1.47 3h2rA1 ILE 112 HG12 -0.17 0.24 0.02 -0.04 1.49 1.53 3h2rA1 ILE 112 HG13 -0.39 -0.07 -0.32 -0.04 1.21 0.40 3h2rA1 ILE 112 HG23 -0.07 0.03 0.09 -0.04 0.93 0.94 3h2rA1 ILE 112 HD13 -0.36 -0.03 -0.15 -0.04 0.88 0.30 3h2rA1 ILE 113 H -0.15 0.22 0.08 -0.55 8.25 7.85 3h2rA1 ILE 113 HA -0.18 0.02 0.48 -0.75 4.18 3.74 3h2rA1 ILE 113 HB -0.08 0.01 0.09 -0.04 1.89 1.87 3h2rA1 ILE 113 HG12 -0.13 -0.03 -0.13 -0.04 1.49 1.16 3h2rA1 ILE 113 HG13 -0.13 0.04 -0.01 -0.04 1.21 1.07 3h2rA1 ILE 113 HG23 -0.07 -0.02 -0.09 -0.04 0.93 0.72 3h2rA1 ILE 113 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.79 3h2rA1 GLY 114 H -0.12 0.70 0.39 -0.55 8.43 8.85 3h2rA1 GLY 114 HA2 -0.06 -0.04 0.43 -0.51 4.01 3.83 3h2rA1 GLY 114 HA3 -0.07 0.05 0.60 -0.51 4.01 4.08 3h2rA1 ARG 115 H -0.18 0.43 -0.25 -0.55 8.46 7.91 3h2rA1 ARG 115 HA -0.10 0.08 0.61 -0.75 4.34 4.17 3h2rA1 ARG 115 HB2 -0.31 0.04 -0.05 -0.04 1.90 1.54 3h2rA1 ARG 115 HB3 -0.27 0.28 0.03 -0.04 1.80 1.80 3h2rA1 ARG 115 HG2 -0.25 0.02 -0.22 -0.04 1.67 1.19 3h2rA1 ARG 115 HG3 -0.34 0.03 -0.41 -0.04 1.67 0.91 3h2rA1 ARG 115 HD2 -1.36 -0.05 -0.16 -0.04 3.22 1.60 3h2rA1 ARG 115 HD3 -0.79 0.04 -0.04 -0.04 3.22 2.39 3h2rA1 THR 116 H -0.07 0.48 -0.03 -0.55 8.28 8.12 3h2rA1 THR 116 HA -0.05 0.22 1.03 -0.75 4.39 4.84 3h2rA1 THR 116 HB 0.00 0.02 0.07 -0.04 4.32 4.38 3h2rA1 THR 116 HG23 -0.06 -0.03 -0.24 -0.04 1.22 0.85 3h2rA1 LEU 117 H -0.04 0.49 0.30 -0.55 8.37 8.57 3h2rA1 LEU 117 HA -0.07 0.24 0.95 -0.75 4.35 4.71 3h2rA1 LEU 117 HB2 0.00 0.01 -0.05 -0.04 1.64 1.57 3h2rA1 LEU 117 HB3 0.01 -0.07 0.01 -0.04 1.64 1.55 3h2rA1 LEU 117 HG -0.13 -0.00 -0.34 -0.04 1.64 1.12 3h2rA1 LEU 117 HD13 -0.56 0.04 -0.23 -0.04 0.93 0.14 3h2rA1 LEU 117 HD23 0.20 -0.02 -0.24 -0.04 0.89 0.79 3h2rA1 VAL 118 H -0.05 0.78 0.34 -0.55 8.24 8.76 3h2rA1 VAL 118 HA -0.09 0.27 1.10 -0.75 4.13 4.66 3h2rA1 VAL 118 HB -0.04 -0.01 0.01 -0.04 2.12 2.03 3h2rA1 VAL 118 HG13 -0.49 -0.01 -0.22 -0.04 0.97 0.21 3h2rA1 VAL 118 HG23 -0.38 0.00 -0.26 -0.04 0.95 0.26 3h2rA1 VAL 119 H -0.04 0.49 0.23 -0.55 8.24 8.37 3h2rA1 VAL 119 HA 0.18 0.34 1.04 -0.75 4.13 4.94 3h2rA1 VAL 119 HB 0.19 -0.03 -0.10 -0.04 2.12 2.14 3h2rA1 VAL 119 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.78 3h2rA1 VAL 119 HG23 0.01 0.04 -0.17 -0.04 0.95 0.79 3h2rA1 HIS 120 H 0.20 0.72 0.16 -0.55 8.41 8.95 3h2rA1 HIS 120 HA 0.07 0.13 0.79 -0.75 4.63 4.87 3h2rA1 HIS 120 HB2 0.06 -0.04 0.03 -0.04 3.26 3.27 3h2rA1 HIS 120 HB3 0.11 -0.03 -0.04 -0.04 3.20 3.19 3h2rA1 HIS 120 HD2 -0.06 0.02 -0.37 -0.04 6.97 6.52 3h2rA1 HIS 120 HE1 0.24 -0.03 -0.11 -0.04 7.75 7.80 3h2rA1 GLU 121 H 0.20 0.56 0.16 -0.55 8.60 8.97 3h2rA1 GLU 121 HA 0.23 0.04 0.41 -0.75 4.29 4.22 3h2rA1 GLU 121 HB2 0.10 -0.01 0.09 -0.04 2.09 2.23 3h2rA1 GLU 121 HB3 0.12 -0.14 0.17 -0.04 1.99 2.10 3h2rA1 GLU 121 HG2 0.08 0.05 -0.19 -0.04 2.34 2.24 3h2rA1 GLU 121 HG3 0.09 -0.00 0.04 -0.04 2.34 2.42 3h2rA1 LYS 122 H 0.15 0.13 -0.05 -0.55 8.42 8.10 3h2rA1 LYS 122 HA -0.05 0.24 1.01 -0.75 4.32 4.77 3h2rA1 LYS 122 HB2 0.05 0.14 0.15 -0.04 1.87 2.17 3h2rA1 LYS 122 HB3 0.01 0.00 0.18 -0.04 1.79 1.94 3h2rA1 LYS 122 HG2 0.02 0.05 -0.08 -0.04 1.46 1.41 3h2rA1 LYS 122 HG3 0.06 -0.16 -0.05 -0.04 1.46 1.27 3h2rA1 LYS 122 HD2 0.03 0.07 0.02 -0.04 1.69 1.77 3h2rA1 LYS 122 HD3 0.02 0.01 0.02 -0.04 1.68 1.68 3h2rA1 LYS 122 HE2 0.04 -0.07 0.02 -0.04 2.99 2.94 3h2rA1 LYS 122 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 3h2rA1 ALA 123 H -0.06 0.09 0.17 -0.55 8.40 8.06 3h2rA1 ALA 123 HA -0.00 -0.04 0.30 -0.75 4.34 3.85 3h2rA1 ALA 123 HB3 -0.02 0.01 0.03 -0.04 1.41 1.38 3h2rA1 ASP 124 H 0.05 0.07 -0.05 -0.55 8.40 7.93 3h2rA1 ASP 124 HA 0.05 0.30 1.23 -0.75 4.63 5.46 3h2rA1 ASP 124 HB2 0.14 0.04 0.08 -0.04 2.71 2.93 3h2rA1 ASP 124 HB3 0.19 0.06 -0.15 -0.04 2.70 2.76 3h2rA1 GLY 141 HA2 0.09 -0.01 0.14 -0.51 4.01 3.73 3h2rA1 GLY 141 HA3 0.11 -0.12 0.24 -0.51 4.01 3.74 3h2rA1 SER 142 H 0.11 0.05 0.11 -0.55 8.46 8.19 3h2rA1 SER 142 HA 0.11 0.08 0.35 -0.75 4.49 4.27 3h2rA1 SER 142 HB2 0.06 0.01 0.10 -0.04 3.95 4.08 3h2rA1 SER 142 HB3 0.06 -0.03 0.07 -0.04 3.93 3.99 3h2rA1 ARG 143 H 0.02 0.11 0.13 -0.55 8.46 8.16 3h2rA1 ARG 143 HA -0.30 0.18 0.67 -0.75 4.34 4.14 3h2rA1 ARG 143 HB2 -0.08 -0.10 0.12 -0.04 1.90 1.80 3h2rA1 ARG 143 HB3 -0.22 0.04 -0.03 -0.04 1.80 1.55 3h2rA1 ARG 143 HG2 -0.30 0.08 -0.11 -0.04 1.67 1.30 3h2rA1 ARG 143 HG3 0.04 -0.05 -0.00 -0.04 1.67 1.62 3h2rA1 ARG 143 HD2 -0.06 -0.09 -0.18 -0.04 3.22 2.85 3h2rA1 ARG 143 HD3 -0.26 0.05 -0.08 -0.04 3.22 2.89 3h2rA1 LEU 144 H -0.10 0.59 0.35 -0.55 8.37 8.66 3h2rA1 LEU 144 HA -0.03 -0.00 0.37 -0.75 4.35 3.93 3h2rA1 LEU 144 HB2 -0.05 0.14 -0.05 -0.04 1.64 1.64 3h2rA1 LEU 144 HB3 -0.04 -0.08 -0.06 -0.04 1.64 1.42 3h2rA1 LEU 144 HG 0.04 0.04 -0.16 -0.04 1.64 1.52 3h2rA1 LEU 144 HD13 0.00 0.02 -0.19 -0.04 0.93 0.73 3h2rA1 LEU 144 HD23 0.02 -0.03 -0.10 -0.04 0.89 0.74 3h2rA1 ALA 145 H -0.09 0.37 0.15 -0.55 8.40 8.29 3h2rA1 ALA 145 HA -0.05 0.18 0.44 -0.75 4.34 4.15 3h2rA1 ALA 145 HB3 -0.03 0.00 -0.36 -0.04 1.41 0.98 3h2rA1 CYS 146 H -0.04 0.69 0.39 -0.55 8.50 8.99 3h2rA1 CYS 146 HA -0.04 0.29 0.75 -0.75 4.58 4.82 3h2rA1 CYS 146 HB2 -0.08 0.09 0.08 -0.04 2.97 3.01 3h2rA1 CYS 146 HB3 -0.11 -0.02 -0.18 -0.04 2.97 2.62 3h2rA1 GLY 147 H -0.03 0.51 0.32 -0.55 8.43 8.69 3h2rA1 GLY 147 HA2 -0.02 0.03 0.50 -0.51 4.01 4.01 3h2rA1 GLY 147 HA3 -0.01 0.26 0.40 -0.51 4.01 4.15 3h2rA1 VAL 148 H -0.02 0.11 0.17 -0.55 8.24 7.95 3h2rA1 VAL 148 HA -0.04 0.26 0.74 -0.75 4.13 4.33 3h2rA1 VAL 148 HB -0.02 -0.07 0.09 -0.04 2.12 2.08 3h2rA1 VAL 148 HG13 -0.04 0.05 -0.13 -0.04 0.97 0.81 3h2rA1 VAL 148 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.77 3h2rA1 ILE 149 H -0.09 0.80 0.32 -0.55 8.25 8.74 3h2rA1 ILE 149 HA -0.05 0.14 0.66 -0.75 4.18 4.17 3h2rA1 ILE 149 HB -0.21 0.05 0.22 -0.04 1.89 1.91 3h2rA1 ILE 149 HG12 -0.11 -0.06 -0.17 -0.04 1.49 1.11 3h2rA1 ILE 149 HG13 -0.10 0.00 -0.06 -0.04 1.21 1.01 3h2rA1 ILE 149 HG23 -0.43 -0.02 -0.25 -0.04 0.93 0.20 3h2rA1 ILE 149 HD13 -0.32 0.01 -0.22 -0.04 0.88 0.32 3h2rA1 GLY 150 H -0.03 0.73 0.46 -0.55 8.43 9.05 3h2rA1 GLY 150 HA2 -0.05 0.12 0.97 -0.51 4.01 4.54 3h2rA1 GLY 150 HA3 -0.03 0.04 0.33 -0.51 4.01 3.84 3h2rA1 ILE 151 H -0.03 0.10 0.22 -0.55 8.25 7.99 3h2rA1 ILE 151 HA -0.01 0.20 0.75 -0.75 4.18 4.36 3h2rA1 ILE 151 HB -0.01 -0.06 0.17 -0.04 1.89 1.94 3h2rA1 ILE 151 HG12 -0.02 0.09 0.10 -0.04 1.49 1.62 3h2rA1 ILE 151 HG13 -0.03 -0.08 0.13 -0.04 1.21 1.19 3h2rA1 ILE 151 HG23 0.00 0.02 -0.02 -0.04 0.93 0.89 3h2rA1 ILE 151 HD13 -0.01 -0.00 0.06 -0.04 0.88 0.88 3h2rA1 ALA 152 H 0.02 0.61 0.24 -0.55 8.40 8.72 3h2rA1 ALA 152 HA 0.01 0.14 0.88 -0.75 4.34 4.62 3h2rA1 ALA 152 HB3 0.02 -0.01 -0.24 -0.04 1.41 1.14 3h2rA1 GLN 153 H 0.02 0.11 0.02 -0.55 8.47 8.07 3h2rA1 GLN 153 HA 0.02 0.17 0.32 -0.75 4.36 4.12 3h2rA1 GLN 153 HB2 0.02 0.01 0.06 -0.04 2.15 2.19 3h2rA1 GLN 153 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 3h2rA1 GLN 153 HG2 0.02 0.01 0.03 -0.04 2.40 2.42 3h2rA1 GLN 153 HG3 0.02 0.03 0.02 -0.04 2.39 2.42 3h2rA1 GLN 153 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 3h2rA1 GLN 153 HE22 0.01 0.01 0.00 -0.04 7.69 7.67