============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 4 0.840 67.021 -49.073 -62.045 -99.200 -91.000 HIS 28 0.900 67.172 -65.334 -58.222 -99.200 -91.000 TYR 32 0.840 63.391 -54.291 -53.762 -99.200 -91.000 PHE 42 1.000 63.210 -38.659 -41.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h0gL1 THR 19 HA 0.02 -0.08 0.16 -0.75 4.39 3.74 3h0gL1 THR 19 HB 0.07 -0.02 0.12 -0.04 4.32 4.44 3h0gL1 THR 19 HG23 0.03 -0.10 0.10 -0.04 1.22 1.21 3h0gL1 MET 20 H 0.04 0.07 0.06 -0.55 8.47 8.09 3h0gL1 MET 20 HA -0.04 0.26 0.92 -0.75 4.52 4.90 3h0gL1 MET 20 HB2 -0.12 -0.03 0.04 -0.04 2.15 2.00 3h0gL1 MET 20 HB3 -0.23 0.01 0.17 -0.04 2.03 1.93 3h0gL1 MET 20 HG2 -0.09 -0.01 -0.00 -0.04 2.63 2.49 3h0gL1 MET 20 HG3 -0.07 -0.00 0.03 -0.04 2.56 2.49 3h0gL1 MET 20 HE3 -0.02 -0.01 -0.04 -0.04 2.10 1.99 3h0gL1 ILE 21 H -0.15 0.15 0.19 -0.55 8.25 7.89 3h0gL1 ILE 21 HA 0.01 0.06 0.83 -0.75 4.18 4.32 3h0gL1 ILE 21 HB -0.07 -0.01 0.09 -0.04 1.89 1.85 3h0gL1 ILE 21 HG12 -0.04 0.00 0.03 -0.04 1.49 1.44 3h0gL1 ILE 21 HG13 -0.02 0.02 0.02 -0.04 1.21 1.20 3h0gL1 ILE 21 HG23 0.00 -0.01 0.05 -0.04 0.93 0.93 3h0gL1 ILE 21 HD13 0.00 0.03 -0.13 -0.04 0.88 0.75 3h0gL1 TYR 22 H 0.14 0.01 0.27 -0.55 8.29 8.15 3h0gL1 TYR 22 HA 0.02 0.21 0.83 -0.75 4.56 4.86 3h0gL1 TYR 22 HB2 -0.00 -0.07 -0.01 -0.04 3.06 2.93 3h0gL1 TYR 22 HB3 -0.00 0.08 0.05 -0.04 2.98 3.07 3h0gL1 TYR 22 HD2 0.01 0.03 -0.20 -0.04 7.15 6.95 3h0gL1 TYR 22 HE2 0.01 0.01 -0.14 -0.04 6.85 6.70 3h0gL1 LEU 23 H 0.17 0.71 0.21 -0.55 8.37 8.91 3h0gL1 LEU 23 HA 0.06 0.23 0.93 -0.75 4.35 4.81 3h0gL1 LEU 23 HB2 0.10 -0.06 -0.12 -0.04 1.64 1.52 3h0gL1 LEU 23 HB3 0.06 0.08 -0.03 -0.04 1.64 1.71 3h0gL1 LEU 23 HG 0.05 -0.16 -0.46 -0.04 1.64 1.03 3h0gL1 LEU 23 HD13 0.04 0.01 -0.12 -0.04 0.93 0.81 3h0gL1 LEU 23 HD23 0.03 0.17 -0.08 -0.04 0.89 0.98 3h0gL1 CYS 24 H 0.02 0.15 0.07 -0.55 8.50 8.20 3h0gL1 CYS 24 HA -0.06 0.11 0.40 -0.75 4.58 4.28 3h0gL1 CYS 24 HB2 -0.01 0.20 0.03 -0.04 2.97 3.15 3h0gL1 CYS 24 HB3 -0.00 -0.14 0.13 -0.04 2.97 2.91 3h0gL1 ALA 25 H -0.11 0.09 0.12 -0.55 8.40 7.94 3h0gL1 ALA 25 HA -0.05 0.17 0.39 -0.75 4.34 4.10 3h0gL1 ALA 25 HB3 -0.13 -0.00 0.07 -0.04 1.41 1.31 3h0gL1 ASP 26 H -0.08 -0.13 -0.22 -0.55 8.40 7.42 3h0gL1 ASP 26 HA -0.06 0.30 0.87 -0.75 4.63 4.98 3h0gL1 ASP 26 HB2 -0.16 -0.15 0.11 -0.04 2.71 2.48 3h0gL1 ASP 26 HB3 -0.13 0.09 -0.02 -0.04 2.70 2.60 3h0gL1 CYS 27 H -0.04 -0.02 0.04 -0.55 8.50 7.93 3h0gL1 CYS 27 HA -0.01 0.16 0.34 -0.75 4.58 4.31 3h0gL1 CYS 27 HB2 0.00 -0.20 0.11 -0.04 2.97 2.85 3h0gL1 CYS 27 HB3 0.00 0.13 0.10 -0.04 2.97 3.15 3h0gL1 GLY 28 H -0.00 -0.09 -0.06 -0.55 8.43 7.74 3h0gL1 GLY 28 HA2 0.02 0.06 0.25 -0.51 4.01 3.83 3h0gL1 GLY 28 HA3 0.02 0.25 0.58 -0.51 4.01 4.35 3h0gL1 ALA 29 H 0.01 -0.08 -0.26 -0.55 8.40 7.52 3h0gL1 ALA 29 HA 0.01 0.11 0.34 -0.75 4.34 4.04 3h0gL1 ALA 29 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 3h0gL1 ARG 30 H 0.02 0.12 0.16 -0.55 8.46 8.20 3h0gL1 ARG 30 HA 0.03 0.12 0.59 -0.75 4.34 4.32 3h0gL1 ARG 30 HB2 0.01 0.03 0.17 -0.04 1.90 2.07 3h0gL1 ARG 30 HB3 0.01 0.01 0.20 -0.04 1.80 1.98 3h0gL1 ARG 30 HG2 0.02 0.04 -0.08 -0.04 1.67 1.61 3h0gL1 ARG 30 HG3 0.02 -0.09 0.09 -0.04 1.67 1.65 3h0gL1 ARG 30 HD2 0.01 0.02 0.03 -0.04 3.22 3.23 3h0gL1 ARG 30 HD3 0.00 0.02 0.01 -0.04 3.22 3.22 3h0gL1 ASN 31 H 0.06 0.51 0.40 -0.55 8.53 8.95 3h0gL1 ASN 31 HA 0.03 0.12 0.64 -0.75 4.76 4.80 3h0gL1 ASN 31 HB2 0.09 -0.03 0.04 -0.04 2.88 2.94 3h0gL1 ASN 31 HB3 0.04 0.06 0.02 -0.04 2.79 2.87 3h0gL1 ASN 31 HD21 0.01 -0.20 0.02 -0.04 7.03 6.82 3h0gL1 ASN 31 HD22 0.00 0.36 0.17 -0.04 7.74 8.24 3h0gL1 THR 32 H 0.06 -0.04 0.05 -0.55 8.28 7.80 3h0gL1 THR 32 HA 0.06 0.02 0.43 -0.75 4.39 4.15 3h0gL1 THR 32 HB 0.02 -0.08 0.01 -0.04 4.32 4.23 3h0gL1 THR 32 HG23 0.02 0.03 -0.30 -0.04 1.22 0.93 3h0gL1 ILE 33 H 0.16 -0.04 -0.07 -0.55 8.25 7.75 3h0gL1 ILE 33 HA 0.04 0.21 0.84 -0.75 4.18 4.52 3h0gL1 ILE 33 HB 0.01 -0.01 0.03 -0.04 1.89 1.88 3h0gL1 ILE 33 HG12 0.16 -0.09 -0.09 -0.04 1.49 1.43 3h0gL1 ILE 33 HG13 0.00 0.09 -0.50 -0.04 1.21 0.77 3h0gL1 ILE 33 HG23 0.03 -0.03 -0.18 -0.04 0.93 0.72 3h0gL1 ILE 33 HD13 -0.16 -0.01 -0.08 -0.04 0.88 0.59 3h0gL1 GLN 34 H 0.03 0.11 0.13 -0.55 8.47 8.18 3h0gL1 GLN 34 HA 0.05 0.09 0.35 -0.75 4.36 4.10 3h0gL1 GLN 34 HB2 0.02 -0.02 0.08 -0.04 2.15 2.19 3h0gL1 GLN 34 HB3 0.02 0.08 0.01 -0.04 2.02 2.09 3h0gL1 GLN 34 HG2 0.03 0.04 -0.06 -0.04 2.40 2.37 3h0gL1 GLN 34 HG3 0.02 0.00 0.02 -0.04 2.39 2.39 3h0gL1 GLN 34 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 3h0gL1 GLN 34 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 3h0gL1 ALA 35 H 0.04 0.09 0.13 -0.55 8.40 8.11 3h0gL1 ALA 35 HA 0.04 -0.02 0.30 -0.75 4.34 3.91 3h0gL1 ALA 35 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 3h0gL1 LYS 36 H 0.01 0.04 0.10 -0.55 8.42 8.01 3h0gL1 LYS 36 HA -0.01 -0.05 0.37 -0.75 4.32 3.88 3h0gL1 LYS 36 HB2 0.00 -0.06 0.00 -0.04 1.87 1.77 3h0gL1 LYS 36 HB3 0.00 0.10 0.04 -0.04 1.79 1.89 3h0gL1 LYS 36 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.43 3h0gL1 LYS 36 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 3h0gL1 LYS 36 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 3h0gL1 LYS 36 HD3 -0.00 0.08 -0.28 -0.04 1.68 1.43 3h0gL1 LYS 36 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 3h0gL1 LYS 36 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3h0gL1 GLU 37 H -0.02 0.00 -0.14 -0.55 8.60 7.89 3h0gL1 GLU 37 HA -0.01 0.11 0.50 -0.75 4.29 4.14 3h0gL1 GLU 37 HB2 -0.00 0.28 -0.28 -0.04 2.09 2.05 3h0gL1 GLU 37 HB3 -0.02 -0.05 0.07 -0.04 1.99 1.95 3h0gL1 GLU 37 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.29 3h0gL1 GLU 37 HG3 -0.01 0.02 0.08 -0.04 2.34 2.39 3h0gL1 VAL 38 H -0.02 0.30 0.11 -0.55 8.24 8.08 3h0gL1 VAL 38 HA -0.03 0.12 0.70 -0.75 4.13 4.17 3h0gL1 VAL 38 HB -0.02 -0.01 0.00 -0.04 2.12 2.05 3h0gL1 VAL 38 HG13 -0.03 -0.00 -0.18 -0.04 0.97 0.72 3h0gL1 VAL 38 HG23 -0.02 -0.00 -0.20 -0.04 0.95 0.69 3h0gL1 ILE 39 H -0.05 0.15 0.07 -0.55 8.25 7.88 3h0gL1 ILE 39 HA -0.09 0.12 0.60 -0.75 4.18 4.05 3h0gL1 ILE 39 HB -0.06 -0.02 0.16 -0.04 1.89 1.92 3h0gL1 ILE 39 HG12 -0.10 0.04 -0.02 -0.04 1.49 1.37 3h0gL1 ILE 39 HG13 -0.13 0.02 -0.09 -0.04 1.21 0.97 3h0gL1 ILE 39 HG23 -0.11 -0.02 -0.17 -0.04 0.93 0.59 3h0gL1 ILE 39 HD13 -0.05 -0.04 -0.01 -0.04 0.88 0.73 3h0gL1 ARG 40 H -0.06 0.32 0.19 -0.55 8.46 8.36 3h0gL1 ARG 40 HA -0.03 0.04 0.52 -0.75 4.34 4.12 3h0gL1 ARG 40 HB2 -0.01 -0.19 0.10 -0.04 1.90 1.75 3h0gL1 ARG 40 HB3 -0.03 0.10 -0.14 -0.04 1.80 1.69 3h0gL1 ARG 40 HG2 -0.03 0.06 -0.41 -0.04 1.67 1.25 3h0gL1 ARG 40 HG3 -0.02 0.19 -0.12 -0.04 1.67 1.68 3h0gL1 ARG 40 HD2 -0.02 -0.04 -0.21 -0.04 3.22 2.90 3h0gL1 ARG 40 HD3 -0.01 0.02 -0.11 -0.04 3.22 3.08 3h0gL1 CYS 41 H -0.00 0.12 -0.02 -0.55 8.50 8.05 3h0gL1 CYS 41 HA 0.00 0.23 0.87 -0.75 4.58 4.93 3h0gL1 CYS 41 HB2 0.01 -0.26 0.11 -0.04 2.97 2.80 3h0gL1 CYS 41 HB3 0.01 0.01 -0.09 -0.04 2.97 2.86 3h0gL1 ARG 42 H 0.01 -0.04 -0.01 -0.55 8.46 7.87 3h0gL1 ARG 42 HA 0.00 0.23 0.77 -0.75 4.34 4.59 3h0gL1 ARG 42 HB2 0.01 -0.12 0.05 -0.04 1.90 1.81 3h0gL1 ARG 42 HB3 0.01 0.03 -0.01 -0.04 1.80 1.79 3h0gL1 ARG 42 HG2 0.01 0.01 -0.53 -0.04 1.67 1.12 3h0gL1 ARG 42 HG3 0.01 0.07 -0.07 -0.04 1.67 1.64 3h0gL1 ARG 42 HD2 0.01 -0.06 0.03 -0.04 3.22 3.16 3h0gL1 ARG 42 HD3 0.00 0.07 0.17 -0.04 3.22 3.43 3h0gL1 GLU 43 H 0.01 0.11 0.06 -0.55 8.60 8.23 3h0gL1 GLU 43 HA 0.01 0.26 0.84 -0.75 4.29 4.64 3h0gL1 GLU 43 HB2 0.01 -0.05 0.19 -0.04 2.09 2.20 3h0gL1 GLU 43 HB3 0.01 0.04 0.20 -0.04 1.99 2.19 3h0gL1 GLU 43 HG2 0.01 0.08 -0.04 -0.04 2.34 2.35 3h0gL1 GLU 43 HG3 0.01 -0.05 -0.10 -0.04 2.34 2.15 3h0gL1 CYS 44 H 0.01 0.43 -0.38 -0.55 8.50 8.01 3h0gL1 CYS 44 HA 0.03 0.09 0.34 -0.75 4.58 4.29 3h0gL1 CYS 44 HB2 0.06 -0.39 0.24 -0.04 2.97 2.84 3h0gL1 CYS 44 HB3 0.03 0.18 0.30 -0.04 2.97 3.44 3h0gL1 GLY 45 H 0.10 0.13 0.11 -0.55 8.43 8.22 3h0gL1 GLY 45 HA2 0.01 0.23 0.77 -0.51 4.01 4.51 3h0gL1 GLY 45 HA3 0.02 0.01 0.29 -0.51 4.01 3.82 3h0gL1 HIS 46 H -0.16 0.13 0.10 -0.55 8.41 7.93 3h0gL1 HIS 46 HA -0.02 0.06 0.37 -0.75 4.63 4.29 3h0gL1 HIS 46 HB2 -0.03 0.09 0.09 -0.04 3.26 3.37 3h0gL1 HIS 46 HB3 -0.03 -0.03 0.07 -0.04 3.20 3.16 3h0gL1 HIS 46 HD2 -0.01 0.04 -0.00 -0.04 6.97 6.95 3h0gL1 HIS 46 HE1 -0.01 0.05 -0.05 -0.04 7.75 7.70 3h0gL1 ARG 47 H 0.04 0.15 0.02 -0.55 8.46 8.12 3h0gL1 ARG 47 HA -0.02 0.15 0.81 -0.75 4.34 4.53 3h0gL1 ARG 47 HB2 -0.02 -0.08 0.16 -0.04 1.90 1.92 3h0gL1 ARG 47 HB3 -0.03 0.26 0.12 -0.04 1.80 2.10 3h0gL1 ARG 47 HG2 -0.02 0.05 0.17 -0.04 1.67 1.82 3h0gL1 ARG 47 HG3 -0.02 -0.20 -0.62 -0.04 1.67 0.79 3h0gL1 ARG 47 HD2 -0.03 -0.08 -0.01 -0.04 3.22 3.06 3h0gL1 ARG 47 HD3 -0.03 0.11 0.05 -0.04 3.22 3.31 3h0gL1 VAL 48 H -0.05 0.06 -0.19 -0.55 8.24 7.52 3h0gL1 VAL 48 HA -0.08 0.24 0.72 -0.75 4.13 4.25 3h0gL1 VAL 48 HB -0.22 -0.00 0.17 -0.04 2.12 2.02 3h0gL1 VAL 48 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.82 3h0gL1 VAL 48 HG23 -0.11 -0.05 0.01 -0.04 0.95 0.77 3h0gL1 MET 49 H -0.34 0.00 0.08 -0.55 8.47 7.67 3h0gL1 MET 49 HA -0.22 0.07 0.56 -0.75 4.52 4.17 3h0gL1 MET 49 HB2 -0.12 0.31 0.60 -0.04 2.15 2.90 3h0gL1 MET 49 HB3 0.03 -0.01 -0.00 -0.04 2.03 2.01 3h0gL1 MET 49 HG2 -0.03 -0.17 -0.66 -0.04 2.63 1.73 3h0gL1 MET 49 HG3 -0.07 -0.24 -0.63 -0.04 2.56 1.57 3h0gL1 MET 49 HE3 -0.17 -0.01 0.02 -0.04 2.10 1.90 3h0gL1 TYR 50 H -0.10 0.33 0.18 -0.55 8.29 8.15 3h0gL1 TYR 50 HA 0.08 0.20 0.84 -0.75 4.56 4.93 3h0gL1 TYR 50 HB2 0.04 0.03 -0.00 -0.04 3.06 3.08 3h0gL1 TYR 50 HB3 0.04 -0.06 0.18 -0.04 2.98 3.09 3h0gL1 TYR 50 HD2 0.03 0.07 -0.05 -0.04 7.15 7.15 3h0gL1 TYR 50 HE2 0.01 0.04 -0.03 -0.04 6.85 6.83 3h0gL1 LYS 51 H 0.19 0.21 0.13 -0.55 8.42 8.40 3h0gL1 LYS 51 HA 0.04 0.12 1.01 -0.75 4.32 4.73 3h0gL1 LYS 51 HB2 0.09 0.01 -0.15 -0.04 1.87 1.78 3h0gL1 LYS 51 HB3 0.05 -0.02 0.05 -0.04 1.79 1.84 3h0gL1 LYS 51 HG2 -0.05 0.21 -0.15 -0.04 1.46 1.42 3h0gL1 LYS 51 HG3 -0.20 0.05 0.06 -0.04 1.46 1.33 3h0gL1 LYS 51 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.58 3h0gL1 LYS 51 HD3 -0.05 -0.00 -0.03 -0.04 1.68 1.56 3h0gL1 LYS 51 HE2 -0.16 0.02 -0.02 -0.04 2.99 2.79 3h0gL1 LYS 51 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.95 3h0gL1 MET 52 H -0.03 0.13 0.08 -0.55 8.47 8.10 3h0gL1 MET 52 HA 0.01 -0.01 0.29 -0.75 4.52 4.06 3h0gL1 MET 52 HB2 -0.01 -0.04 0.05 -0.04 2.15 2.10 3h0gL1 MET 52 HB3 -0.04 -0.02 0.04 -0.04 2.03 1.98 3h0gL1 MET 52 HG2 -0.01 -0.04 -0.04 -0.04 2.63 2.50 3h0gL1 MET 52 HG3 -0.01 0.34 -0.11 -0.04 2.56 2.74 3h0gL1 MET 52 HE3 -0.00 0.02 0.02 -0.04 2.10 2.10 3h0gL1 ARG 53 H 0.00 0.05 0.17 -0.55 8.46 8.13 3h0gL1 ARG 53 HA 0.00 0.03 0.60 -0.75 4.34 4.22 3h0gL1 ARG 53 HB2 -0.00 -0.03 0.14 -0.04 1.90 1.97 3h0gL1 ARG 53 HB3 0.00 -0.01 0.13 -0.04 1.80 1.88 3h0gL1 ARG 53 HG2 0.01 0.33 -0.19 -0.04 1.67 1.78 3h0gL1 ARG 53 HG3 0.01 -0.10 0.04 -0.04 1.67 1.59 3h0gL1 ARG 53 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.17 3h0gL1 ARG 53 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.11 3h0gL1 THR 54 H 0.01 0.04 0.12 -0.55 8.28 7.90 3h0gL1 THR 54 HA -0.01 0.10 0.35 -0.75 4.39 4.07 3h0gL1 THR 54 HB -0.00 0.05 0.11 -0.04 4.32 4.44 3h0gL1 THR 54 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 3h0gL1 LYS 55 H 0.00 0.07 0.11 -0.55 8.42 8.05 3h0gL1 LYS 55 HA 0.00 0.08 0.21 -0.75 4.32 3.85 3h0gL1 LYS 55 HB2 0.01 -0.06 0.18 -0.04 1.87 1.95 3h0gL1 LYS 55 HB3 0.00 0.01 0.05 -0.04 1.79 1.81 3h0gL1 LYS 55 HG2 -0.00 0.02 0.10 -0.04 1.46 1.54 3h0gL1 LYS 55 HG3 -0.00 -0.03 0.14 -0.04 1.46 1.54 3h0gL1 LYS 55 HD2 0.00 0.01 0.03 -0.04 1.69 1.70 3h0gL1 LYS 55 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 3h0gL1 LYS 55 HE2 -0.00 0.00 0.03 -0.04 2.99 2.98 3h0gL1 LYS 55 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 3h0gL1 ARG 56 H 0.03 -0.13 0.14 -0.55 8.46 7.94 3h0gL1 ARG 56 HA 0.01 0.04 0.23 -0.75 4.34 3.87 3h0gL1 ARG 56 HB2 0.02 -0.07 -0.64 -0.04 1.90 1.16 3h0gL1 ARG 56 HB3 0.03 0.08 -0.20 -0.04 1.80 1.66 3h0gL1 ARG 56 HG2 0.01 0.01 0.08 -0.04 1.67 1.73 3h0gL1 ARG 56 HG3 0.01 -0.04 0.01 -0.04 1.67 1.61 3h0gL1 ARG 56 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.15 3h0gL1 ARG 56 HD3 0.01 0.10 0.11 -0.04 3.22 3.40 3h0gL1 MET 57 H 0.03 0.04 0.15 -0.55 8.47 8.14 3h0gL1 MET 57 HA 0.05 -0.01 0.40 -0.75 4.52 4.20 3h0gL1 MET 57 HB2 0.02 0.06 -0.03 -0.04 2.15 2.15 3h0gL1 MET 57 HB3 0.03 0.03 0.02 -0.04 2.03 2.06 3h0gL1 MET 57 HG2 0.02 0.03 0.04 -0.04 2.63 2.68 3h0gL1 MET 57 HG3 0.02 -0.06 0.01 -0.04 2.56 2.49 3h0gL1 MET 57 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 3h0gL1 VAL 58 H 0.13 0.12 0.04 -0.55 8.24 7.98 3h0gL1 VAL 58 HA 0.01 0.23 0.85 -0.75 4.13 4.46 3h0gL1 VAL 58 HB 0.40 0.01 -0.07 -0.04 2.12 2.42 3h0gL1 VAL 58 HG13 -0.09 0.03 -0.05 -0.04 0.97 0.81 3h0gL1 VAL 58 HG23 0.11 0.02 -0.29 -0.04 0.95 0.75 3h0gL1 GLN 59 H -0.09 0.16 0.15 -0.55 8.47 8.14 3h0gL1 GLN 59 HA 0.00 0.02 0.32 -0.75 4.36 3.94 3h0gL1 GLN 59 HB2 -0.06 0.03 0.15 -0.04 2.15 2.23 3h0gL1 GLN 59 HB3 -0.14 -0.00 0.19 -0.04 2.02 2.03 3h0gL1 GLN 59 HG2 -0.04 0.00 -0.00 -0.04 2.40 2.31 3h0gL1 GLN 59 HG3 -0.06 -0.03 -0.16 -0.04 2.39 2.10 3h0gL1 GLN 59 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 3h0gL1 GLN 59 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.56 3h0gL1 PHE 60 H 0.14 0.17 0.18 -0.55 8.34 8.28 3h0gL1 PHE 60 HA -0.00 0.14 0.99 -0.75 4.62 4.99 3h0gL1 PHE 60 HB2 -0.00 0.00 0.13 -0.04 3.15 3.24 3h0gL1 PHE 60 HB3 -0.00 0.06 -0.02 -0.04 3.06 3.06 3h0gL1 PHE 60 HD2 -0.01 0.18 -0.07 -0.04 7.28 7.35 3h0gL1 PHE 60 HE2 -0.01 -0.05 -0.06 -0.04 7.38 7.22 3h0gL1 PHE 60 HZ -0.01 -0.03 -0.05 -0.04 7.32 7.19 3h0gL1 GLU 61 H 0.04 0.13 0.09 -0.55 8.60 8.31 3h0gL1 GLU 61 HA 0.05 0.05 0.50 -0.75 4.29 4.13 3h0gL1 GLU 61 HB2 0.04 0.02 0.01 -0.04 2.09 2.12 3h0gL1 GLU 61 HB3 0.02 -0.00 0.03 -0.04 1.99 1.99 3h0gL1 GLU 61 HG2 0.00 0.01 0.00 -0.04 2.34 2.31 3h0gL1 GLU 61 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.35 3h0gL1 ALA 62 H 0.04 0.12 0.09 -0.55 8.40 8.10 3h0gL1 ALA 62 HA 0.04 0.22 0.83 -0.75 4.34 4.67 3h0gL1 ALA 62 HB3 0.02 0.01 0.15 -0.04 1.41 1.55 3h0gL1 ARG 63 H 0.04 0.44 -0.35 -0.55 8.46 8.03 3h0gL1 ARG 63 HA 0.01 0.21 0.53 -0.75 4.34 4.34 3h0gL1 ARG 63 HB2 0.02 -0.01 -0.05 -0.04 1.90 1.82 3h0gL1 ARG 63 HB3 0.01 0.03 0.03 -0.04 1.80 1.83 3h0gL1 ARG 63 HG2 0.01 0.13 -0.11 -0.04 1.67 1.66 3h0gL1 ARG 63 HG3 0.02 -0.16 -0.50 -0.04 1.67 0.99 3h0gL1 ARG 63 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 3h0gL1 ARG 63 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18