============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 28 0.900 6.555 27.342 -40.224 -99.200 -91.000 TYR 31 0.840 7.839 33.320 -37.859 -99.200 -91.000 PHE 78 1.000 10.203 48.522 -35.049 -99.200 -91.000 PHE 99 1.000 1.641 55.072 -30.111 -99.200 -91.000 PHE 111 1.000 -2.714 43.863 -44.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gycI1 ILE 2 HA 0.02 -0.10 0.16 -0.75 4.18 3.50 2gycI1 ILE 2 HB -0.05 0.33 0.10 -0.04 1.89 2.22 2gycI1 ILE 2 HG12 -0.01 -0.10 0.05 -0.04 1.49 1.40 2gycI1 ILE 2 HG13 -0.04 0.02 -0.00 -0.04 1.21 1.15 2gycI1 ILE 2 HG23 -0.03 -0.02 -0.25 -0.04 0.93 0.59 2gycI1 ILE 2 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.80 2gycI1 GLN 3 H 0.02 0.09 -0.03 -0.55 8.47 8.01 2gycI1 GLN 3 HA 0.05 0.09 0.65 -0.75 4.36 4.39 2gycI1 GLN 3 HB2 0.04 -0.15 0.14 -0.04 2.15 2.14 2gycI1 GLN 3 HB3 0.06 0.11 -0.21 -0.04 2.02 1.94 2gycI1 GLN 3 HG2 0.03 -0.09 -0.09 -0.04 2.40 2.21 2gycI1 GLN 3 HG3 0.02 0.24 -0.25 -0.04 2.39 2.35 2gycI1 GLN 3 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.87 2gycI1 GLN 3 HE22 0.02 0.20 -0.03 -0.04 7.69 7.84 2gycI1 GLU 4 H 0.03 0.06 0.13 -0.55 8.60 8.27 2gycI1 GLU 4 HA 0.01 0.14 0.42 -0.75 4.29 4.10 2gycI1 GLU 4 HB2 0.01 0.10 0.18 -0.04 2.09 2.34 2gycI1 GLU 4 HB3 0.02 -0.00 0.20 -0.04 1.99 2.17 2gycI1 GLU 4 HG2 0.03 -0.12 0.16 -0.04 2.34 2.37 2gycI1 GLU 4 HG3 0.02 0.02 -0.05 -0.04 2.34 2.29 2gycI1 GLN 5 H 0.00 0.83 0.33 -0.55 8.47 9.09 2gycI1 GLN 5 HA 0.00 0.04 0.32 -0.75 4.36 3.97 2gycI1 GLN 5 HB2 0.01 -0.06 -0.15 -0.04 2.15 1.91 2gycI1 GLN 5 HB3 0.01 0.22 0.21 -0.04 2.02 2.42 2gycI1 GLN 5 HG2 0.01 -0.03 0.20 -0.04 2.40 2.54 2gycI1 GLN 5 HG3 0.01 -0.01 0.08 -0.04 2.39 2.43 2gycI1 GLN 5 HE21 0.01 -0.02 0.01 -0.04 6.97 6.92 2gycI1 GLN 5 HE22 0.01 -0.01 0.04 -0.04 7.69 7.68 2gycI1 THR 6 H 0.00 0.16 -0.20 -0.55 8.28 7.70 2gycI1 THR 6 HA 0.01 0.16 0.67 -0.75 4.39 4.47 2gycI1 THR 6 HB 0.00 -0.02 -0.01 -0.04 4.32 4.25 2gycI1 THR 6 HG23 0.01 -0.06 -0.23 -0.04 1.22 0.90 2gycI1 MET 7 H 0.01 0.18 0.15 -0.55 8.47 8.26 2gycI1 MET 7 HA 0.00 0.43 1.14 -0.75 4.52 5.34 2gycI1 MET 7 HB2 0.00 0.03 -0.02 -0.04 2.15 2.13 2gycI1 MET 7 HB3 0.01 -0.02 0.17 -0.04 2.03 2.14 2gycI1 MET 7 HG2 0.00 -0.02 -0.04 -0.04 2.63 2.54 2gycI1 MET 7 HG3 0.00 -0.02 -0.04 -0.04 2.56 2.47 2gycI1 MET 7 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.03 2gycI1 LEU 8 H -0.00 0.66 0.34 -0.55 8.37 8.81 2gycI1 LEU 8 HA 0.00 0.15 0.94 -0.75 4.35 4.69 2gycI1 LEU 8 HB2 -0.01 0.03 -0.32 -0.04 1.64 1.30 2gycI1 LEU 8 HB3 -0.01 -0.01 -0.21 -0.04 1.64 1.37 2gycI1 LEU 8 HG -0.01 -0.00 -0.33 -0.04 1.64 1.25 2gycI1 LEU 8 HD13 -0.03 -0.00 -0.34 -0.04 0.93 0.52 2gycI1 LEU 8 HD23 -0.01 0.08 -0.19 -0.04 0.89 0.72 2gycI1 ASN 9 H 0.01 0.60 0.36 -0.55 8.53 8.94 2gycI1 ASN 9 HA 0.01 0.11 0.82 -0.75 4.76 4.95 2gycI1 ASN 9 HB2 0.03 -0.08 0.19 -0.04 2.88 2.98 2gycI1 ASN 9 HB3 0.03 0.04 0.21 -0.04 2.79 3.03 2gycI1 ASN 9 HD21 0.10 0.02 0.13 -0.04 7.03 7.24 2gycI1 ASN 9 HD22 0.10 -0.11 -0.01 -0.04 7.74 7.67 2gycI1 VAL 10 H 0.02 0.46 0.34 -0.55 8.24 8.50 2gycI1 VAL 10 HA 0.00 0.09 0.80 -0.75 4.13 4.26 2gycI1 VAL 10 HB 0.01 0.18 0.09 -0.04 2.12 2.37 2gycI1 VAL 10 HG13 0.00 -0.07 0.10 -0.04 0.97 0.95 2gycI1 VAL 10 HG23 0.00 0.01 -0.40 -0.04 0.95 0.52 2gycI1 ALA 11 H 0.01 0.22 0.46 -0.55 8.40 8.54 2gycI1 ALA 11 HA 0.12 0.24 1.03 -0.75 4.34 4.98 2gycI1 ALA 11 HB3 0.00 0.00 0.06 -0.04 1.41 1.43 2gycI1 ASP 12 H 0.01 -0.12 0.29 -0.55 8.40 8.04 2gycI1 ASP 12 HA 0.02 0.48 0.93 -0.75 4.63 5.31 2gycI1 ASP 12 HB2 -0.01 -0.11 0.17 -0.04 2.71 2.73 2gycI1 ASP 12 HB3 -0.01 0.07 0.12 -0.04 2.70 2.84 2gycI1 ASN 13 H 0.00 0.11 0.17 -0.55 8.53 8.27 2gycI1 ASN 13 HA -0.00 0.23 1.00 -0.75 4.76 5.23 2gycI1 ASN 13 HB2 -0.01 0.04 0.18 -0.04 2.88 3.05 2gycI1 ASN 13 HB3 -0.01 0.13 0.04 -0.04 2.79 2.91 2gycI1 ASN 13 HD21 -0.00 0.00 0.18 -0.04 7.03 7.17 2gycI1 ASN 13 HD22 -0.01 0.09 0.15 -0.04 7.74 7.93 2gycI1 SER 14 H -0.01 0.19 -0.04 -0.55 8.46 8.06 2gycI1 SER 14 HA -0.01 0.28 0.80 -0.75 4.49 4.81 2gycI1 SER 14 HB2 -0.01 0.11 0.09 -0.04 3.95 4.10 2gycI1 SER 14 HB3 -0.01 -0.07 -0.04 -0.04 3.93 3.77 2gycI1 GLY 15 H -0.01 0.09 -0.03 -0.55 8.43 7.93 2gycI1 GLY 15 HA2 -0.01 0.05 0.28 -0.51 4.01 3.82 2gycI1 GLY 15 HA3 -0.01 0.23 0.82 -0.51 4.01 4.54 2gycI1 ALA 16 H -0.01 -0.08 -0.06 -0.55 8.40 7.71 2gycI1 ALA 16 HA -0.00 0.15 0.90 -0.75 4.34 4.64 2gycI1 ALA 16 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.34 2gycI1 ARG 17 H -0.00 0.72 0.40 -0.55 8.46 9.03 2gycI1 ARG 17 HA -0.00 0.19 0.96 -0.75 4.34 4.74 2gycI1 ARG 17 HB2 -0.00 -0.07 0.17 -0.04 1.90 1.96 2gycI1 ARG 17 HB3 -0.00 -0.01 0.04 -0.04 1.80 1.79 2gycI1 ARG 17 HG2 -0.01 -0.00 -0.24 -0.04 1.67 1.38 2gycI1 ARG 17 HG3 -0.01 -0.01 -0.08 -0.04 1.67 1.53 2gycI1 ARG 17 HD2 -0.01 -0.00 -0.09 -0.04 3.22 3.07 2gycI1 ARG 17 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2gycI1 ARG 18 H 0.00 0.13 0.34 -0.55 8.46 8.38 2gycI1 ARG 18 HA 0.00 0.29 1.00 -0.75 4.34 4.88 2gycI1 ARG 18 HB2 0.00 0.08 0.08 -0.04 1.90 2.03 2gycI1 ARG 18 HB3 0.00 0.04 0.03 -0.04 1.80 1.83 2gycI1 ARG 18 HG2 0.00 -0.09 0.26 -0.04 1.67 1.79 2gycI1 ARG 18 HG3 0.00 -0.11 -0.06 -0.04 1.67 1.47 2gycI1 ARG 18 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 2gycI1 ARG 18 HD3 0.00 0.09 -0.03 -0.04 3.22 3.24 2gycI1 VAL 19 H -0.00 0.64 0.34 -0.55 8.24 8.67 2gycI1 VAL 19 HA -0.00 -0.01 0.81 -0.75 4.13 4.17 2gycI1 VAL 19 HB -0.01 0.08 -0.14 -0.04 2.12 2.01 2gycI1 VAL 19 HG13 -0.01 -0.02 -0.38 -0.04 0.97 0.53 2gycI1 VAL 19 HG23 -0.01 -0.02 -0.42 -0.04 0.95 0.47 2gycI1 MET 20 H -0.00 0.23 -0.15 -0.55 8.47 8.00 2gycI1 MET 20 HA -0.00 0.50 1.03 -0.75 4.52 5.29 2gycI1 MET 20 HB2 -0.00 -0.08 -0.07 -0.04 2.15 1.97 2gycI1 MET 20 HB3 -0.00 0.13 0.14 -0.04 2.03 2.26 2gycI1 MET 20 HG2 0.00 0.02 -0.22 -0.04 2.63 2.39 2gycI1 MET 20 HG3 0.00 0.08 -0.22 -0.04 2.56 2.38 2gycI1 MET 20 HE3 0.00 0.00 -0.06 -0.04 2.10 2.00 2gycI1 CYS 21 H -0.01 0.48 0.09 -0.55 8.50 8.51 2gycI1 CYS 21 HA -0.01 -0.05 0.27 -0.75 4.58 4.04 2gycI1 CYS 21 HB2 -0.02 -0.02 -0.05 -0.04 2.97 2.84 2gycI1 CYS 21 HB3 -0.01 -0.07 0.13 -0.04 2.97 2.98 2gycI1 ILE 22 H -0.01 0.24 0.24 -0.55 8.25 8.17 2gycI1 ILE 22 HA 0.00 0.09 0.86 -0.75 4.18 4.37 2gycI1 ILE 22 HB -0.00 0.48 0.37 -0.04 1.89 2.70 2gycI1 ILE 22 HG12 -0.00 -0.09 0.13 -0.04 1.49 1.49 2gycI1 ILE 22 HG13 -0.00 -0.00 -0.13 -0.04 1.21 1.04 2gycI1 ILE 22 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.80 2gycI1 ILE 22 HD13 -0.00 0.01 -0.03 -0.04 0.88 0.82 2gycI1 LYS 23 H -0.00 0.47 0.32 -0.55 8.42 8.65 2gycI1 LYS 23 HA 0.00 0.12 0.59 -0.75 4.32 4.28 2gycI1 LYS 23 HB2 0.01 -0.04 -0.01 -0.04 1.87 1.79 2gycI1 LYS 23 HB3 0.01 0.03 0.18 -0.04 1.79 1.98 2gycI1 LYS 23 HG2 0.02 0.04 0.17 -0.04 1.46 1.65 2gycI1 LYS 23 HG3 0.01 -0.02 -0.44 -0.04 1.46 0.97 2gycI1 LYS 23 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.61 2gycI1 LYS 23 HD3 0.02 0.01 0.06 -0.04 1.68 1.72 2gycI1 LYS 23 HE2 0.02 -0.00 0.05 -0.04 2.99 3.02 2gycI1 LYS 23 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 2gycI1 VAL 24 H 0.01 0.19 0.22 -0.55 8.24 8.11 2gycI1 VAL 24 HA -0.02 0.16 0.99 -0.75 4.13 4.51 2gycI1 VAL 24 HB -0.06 0.10 0.04 -0.04 2.12 2.15 2gycI1 VAL 24 HG13 0.04 -0.06 -0.03 -0.04 0.97 0.88 2gycI1 VAL 24 HG23 -0.05 0.03 -0.16 -0.04 0.95 0.73 2gycI1 LEU 25 H -0.01 0.55 0.26 -0.55 8.37 8.63 2gycI1 LEU 25 HA 0.01 0.06 0.81 -0.75 4.35 4.48 2gycI1 LEU 25 HB2 0.01 -0.05 0.05 -0.04 1.64 1.61 2gycI1 LEU 25 HB3 0.01 0.10 0.23 -0.04 1.64 1.93 2gycI1 LEU 25 HG 0.01 0.02 -0.18 -0.04 1.64 1.45 2gycI1 LEU 25 HD13 0.01 -0.02 0.01 -0.04 0.93 0.90 2gycI1 LEU 25 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2gycI1 GLY 26 H 0.02 0.14 0.15 -0.55 8.43 8.19 2gycI1 GLY 26 HA2 0.03 -0.01 0.30 -0.51 4.01 3.83 2gycI1 GLY 26 HA3 0.03 0.14 0.61 -0.51 4.01 4.29 2gycI1 GLY 27 H 0.06 0.14 -0.12 -0.55 8.43 7.97 2gycI1 GLY 27 HA2 0.27 0.09 0.50 -0.51 4.01 4.36 2gycI1 GLY 27 HA3 0.18 0.06 0.15 -0.51 4.01 3.89 2gycI1 SER 28 H -0.04 0.21 -0.01 -0.55 8.46 8.07 2gycI1 SER 28 HA 0.02 0.19 0.94 -0.75 4.49 4.89 2gycI1 SER 28 HB2 -0.16 0.01 0.19 -0.04 3.95 3.95 2gycI1 SER 28 HB3 -0.08 0.03 0.07 -0.04 3.93 3.91 2gycI1 HIS 29 H 0.19 0.33 0.04 -0.55 8.41 8.42 2gycI1 HIS 29 HA 0.02 0.16 0.69 -0.75 4.63 4.75 2gycI1 HIS 29 HB2 0.09 0.04 -0.29 -0.04 3.26 3.06 2gycI1 HIS 29 HB3 0.01 0.01 -0.01 -0.04 3.20 3.16 2gycI1 HIS 29 HD2 -0.01 0.01 -0.06 -0.04 6.97 6.87 2gycI1 HIS 29 HE1 0.06 -0.00 -0.07 -0.04 7.75 7.70 2gycI1 ARG 30 H 0.10 0.15 0.06 -0.55 8.46 8.22 2gycI1 ARG 30 HA 0.05 0.02 0.42 -0.75 4.34 4.08 2gycI1 ARG 30 HB2 0.04 0.01 0.21 -0.04 1.90 2.12 2gycI1 ARG 30 HB3 0.03 0.04 0.17 -0.04 1.80 2.00 2gycI1 ARG 30 HG2 0.02 0.01 0.04 -0.04 1.67 1.71 2gycI1 ARG 30 HG3 0.02 -0.03 0.07 -0.04 1.67 1.69 2gycI1 ARG 30 HD2 0.01 0.00 0.05 -0.04 3.22 3.25 2gycI1 ARG 30 HD3 0.01 0.02 0.04 -0.04 3.22 3.25 2gycI1 ARG 31 H 0.08 0.37 0.41 -0.55 8.46 8.76 2gycI1 ARG 31 HA 0.08 -0.08 0.49 -0.75 4.34 4.07 2gycI1 ARG 31 HB2 0.06 0.22 0.23 -0.04 1.90 2.37 2gycI1 ARG 31 HB3 0.06 -0.14 0.11 -0.04 1.80 1.78 2gycI1 ARG 31 HG2 0.04 -0.01 0.02 -0.04 1.67 1.67 2gycI1 ARG 31 HG3 0.04 -0.16 -0.42 -0.04 1.67 1.10 2gycI1 ARG 31 HD2 0.03 0.07 -0.07 -0.04 3.22 3.21 2gycI1 ARG 31 HD3 0.03 0.01 -0.03 -0.04 3.22 3.19 2gycI1 TYR 32 H 0.11 0.12 0.15 -0.55 8.29 8.12 2gycI1 TYR 32 HA -0.01 0.34 0.42 -0.75 4.56 4.56 2gycI1 TYR 32 HB2 -0.02 0.31 -0.13 -0.04 3.06 3.18 2gycI1 TYR 32 HB3 -0.02 -0.14 -0.29 -0.04 2.98 2.49 2gycI1 TYR 32 HD2 -0.13 0.08 -0.08 -0.04 7.15 6.98 2gycI1 TYR 32 HE2 -0.08 0.02 -0.09 -0.04 6.85 6.65 2gycI1 ALA 33 H -0.44 0.25 -0.03 -0.55 8.40 7.63 2gycI1 ALA 33 HA -0.48 -0.02 0.37 -0.75 4.34 3.46 2gycI1 ALA 33 HB3 -0.13 0.02 -0.18 -0.04 1.41 1.08 2gycI1 GLY 34 H -0.78 0.09 0.01 -0.55 8.43 7.21 2gycI1 GLY 34 HA2 -0.12 0.17 0.58 -0.51 4.01 4.13 2gycI1 GLY 34 HA3 -0.14 0.04 0.28 -0.51 4.01 3.68 2gycI1 VAL 35 H -0.04 0.12 0.05 -0.55 8.24 7.83 2gycI1 VAL 35 HA -0.07 0.03 0.28 -0.75 4.13 3.63 2gycI1 VAL 35 HB -0.03 -0.04 0.04 -0.04 2.12 2.04 2gycI1 VAL 35 HG13 -0.06 0.01 -0.20 -0.04 0.97 0.69 2gycI1 VAL 35 HG23 -0.10 -0.01 -0.23 -0.04 0.95 0.57 2gycI1 GLY 36 H -0.02 0.47 0.21 -0.55 8.43 8.55 2gycI1 GLY 36 HA2 0.10 0.01 0.33 -0.51 4.01 3.94 2gycI1 GLY 36 HA3 0.04 0.14 0.70 -0.51 4.01 4.37 2gycI1 ASP 37 H -0.05 0.34 -0.33 -0.55 8.40 7.82 2gycI1 ASP 37 HA -0.00 0.12 0.70 -0.75 4.63 4.69 2gycI1 ASP 37 HB2 -0.14 0.08 0.04 -0.04 2.71 2.65 2gycI1 ASP 37 HB3 -0.09 0.05 -0.06 -0.04 2.70 2.56 2gycI1 ILE 38 H 0.02 0.17 0.22 -0.55 8.25 8.11 2gycI1 ILE 38 HA -0.01 0.24 0.72 -0.75 4.18 4.38 2gycI1 ILE 38 HB 0.01 -0.02 0.03 -0.04 1.89 1.86 2gycI1 ILE 38 HG12 0.01 -0.08 0.08 -0.04 1.49 1.46 2gycI1 ILE 38 HG13 0.03 -0.00 0.04 -0.04 1.21 1.23 2gycI1 ILE 38 HG23 0.07 0.01 0.01 -0.04 0.93 0.99 2gycI1 ILE 38 HD13 0.03 -0.00 0.19 -0.04 0.88 1.06 2gycI1 ILE 39 H -0.02 0.61 0.42 -0.55 8.25 8.71 2gycI1 ILE 39 HA -0.02 0.06 1.04 -0.75 4.18 4.51 2gycI1 ILE 39 HB -0.03 0.27 -0.01 -0.04 1.89 2.08 2gycI1 ILE 39 HG12 -0.04 0.05 -0.01 -0.04 1.49 1.45 2gycI1 ILE 39 HG13 -0.03 -0.10 -0.15 -0.04 1.21 0.89 2gycI1 ILE 39 HG23 -0.06 -0.02 -0.31 -0.04 0.93 0.51 2gycI1 ILE 39 HD13 -0.05 -0.02 -0.20 -0.04 0.88 0.57 2gycI1 LYS 40 H -0.01 0.22 0.22 -0.55 8.42 8.30 2gycI1 LYS 40 HA -0.01 0.19 0.84 -0.75 4.32 4.59 2gycI1 LYS 40 HB2 -0.00 -0.05 0.06 -0.04 1.87 1.84 2gycI1 LYS 40 HB3 -0.00 -0.06 0.13 -0.04 1.79 1.82 2gycI1 LYS 40 HG2 -0.00 0.02 -0.15 -0.04 1.46 1.29 2gycI1 LYS 40 HG3 -0.00 0.09 -0.12 -0.04 1.46 1.39 2gycI1 LYS 40 HD2 -0.00 -0.04 -0.06 -0.04 1.69 1.55 2gycI1 LYS 40 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.55 2gycI1 LYS 40 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.87 2gycI1 LYS 40 HE3 -0.00 0.07 -0.12 -0.04 2.99 2.90 2gycI1 ILE 41 H -0.01 0.73 0.39 -0.55 8.25 8.81 2gycI1 ILE 41 HA -0.01 0.13 0.89 -0.75 4.18 4.44 2gycI1 ILE 41 HB -0.01 -0.01 -0.16 -0.04 1.89 1.67 2gycI1 ILE 41 HG12 -0.01 -0.05 -0.38 -0.04 1.49 1.01 2gycI1 ILE 41 HG13 -0.01 -0.05 -0.28 -0.04 1.21 0.82 2gycI1 ILE 41 HG23 -0.02 -0.06 -0.39 -0.04 0.93 0.42 2gycI1 ILE 41 HD13 -0.02 0.12 -0.22 -0.04 0.88 0.72 2gycI1 THR 42 H -0.01 0.37 0.05 -0.55 8.28 8.14 2gycI1 THR 42 HA -0.01 0.28 0.94 -0.75 4.39 4.85 2gycI1 THR 42 HB -0.00 -0.01 -0.12 -0.04 4.32 4.15 2gycI1 THR 42 HG23 -0.00 -0.02 0.08 -0.04 1.22 1.24 2gycI1 ILE 43 H -0.01 0.15 0.04 -0.55 8.25 7.88 2gycI1 ILE 43 HA -0.00 -0.11 0.46 -0.75 4.18 3.77 2gycI1 ILE 43 HB -0.00 0.04 -0.03 -0.04 1.89 1.86 2gycI1 ILE 43 HG12 -0.01 0.11 0.04 -0.04 1.49 1.60 2gycI1 ILE 43 HG13 -0.00 -0.07 -0.27 -0.04 1.21 0.82 2gycI1 ILE 43 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2gycI1 ILE 43 HD13 -0.01 0.02 -0.30 -0.04 0.88 0.56 2gycI1 LYS 44 H -0.00 0.18 0.06 -0.55 8.42 8.11 2gycI1 LYS 44 HA -0.00 0.27 0.89 -0.75 4.32 4.72 2gycI1 LYS 44 HB2 -0.00 0.05 -0.05 -0.04 1.87 1.82 2gycI1 LYS 44 HB3 -0.00 -0.16 0.07 -0.04 1.79 1.66 2gycI1 LYS 44 HG2 0.00 -0.01 -0.06 -0.04 1.46 1.36 2gycI1 LYS 44 HG3 0.00 -0.02 -0.18 -0.04 1.46 1.22 2gycI1 LYS 44 HD2 -0.00 0.04 0.06 -0.04 1.69 1.75 2gycI1 LYS 44 HD3 0.00 0.04 -0.02 -0.04 1.68 1.66 2gycI1 LYS 44 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 2gycI1 LYS 44 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2gycI1 GLU 45 H -0.00 0.02 0.18 -0.55 8.60 8.25 2gycI1 GLU 45 HA -0.00 0.23 0.86 -0.75 4.29 4.63 2gycI1 GLU 45 HB2 -0.00 0.06 0.09 -0.04 2.09 2.20 2gycI1 GLU 45 HB3 -0.00 -0.20 0.25 -0.04 1.99 1.99 2gycI1 GLU 45 HG2 -0.00 0.01 -0.16 -0.04 2.34 2.14 2gycI1 GLU 45 HG3 -0.00 0.08 0.07 -0.04 2.34 2.45 2gycI1 ALA 46 H -0.00 0.36 0.23 -0.55 8.40 8.44 2gycI1 ALA 46 HA -0.01 0.13 0.51 -0.75 4.34 4.23 2gycI1 ALA 46 HB3 -0.00 0.00 -0.10 -0.04 1.41 1.26 2gycI1 ILE 47 H -0.01 0.28 0.15 -0.55 8.25 8.12 2gycI1 ILE 47 HA -0.01 0.20 0.90 -0.75 4.18 4.53 2gycI1 ILE 47 HB -0.01 0.03 0.12 -0.04 1.89 1.99 2gycI1 ILE 47 HG12 -0.01 0.03 -0.03 -0.04 1.49 1.45 2gycI1 ILE 47 HG13 -0.00 -0.23 -0.16 -0.04 1.21 0.78 2gycI1 ILE 47 HG23 -0.01 0.04 0.23 -0.04 0.93 1.15 2gycI1 ILE 47 HD13 -0.01 0.03 0.02 -0.04 0.88 0.88 2gycI1 PRO 48 HA -0.00 -0.05 0.43 -0.51 4.44 4.31 2gycI1 PRO 48 HB2 -0.00 0.01 0.04 -0.04 2.28 2.29 2gycI1 PRO 48 HB3 -0.00 0.06 0.15 -0.04 2.02 2.19 2gycI1 PRO 48 HG2 -0.00 0.04 0.11 -0.04 2.03 2.14 2gycI1 PRO 48 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 2gycI1 PRO 48 HD2 -0.00 0.07 0.25 -0.04 3.68 3.95 2gycI1 PRO 48 HD3 -0.00 0.61 0.44 -0.04 3.65 4.66 2gycI1 ARG 49 H -0.00 0.02 -0.77 -0.55 8.46 7.16 2gycI1 ARG 49 HA -0.00 0.24 0.82 -0.75 4.34 4.64 2gycI1 ARG 49 HB2 -0.00 -0.00 -0.04 -0.04 1.90 1.81 2gycI1 ARG 49 HB3 -0.00 -0.13 0.12 -0.04 1.80 1.74 2gycI1 ARG 49 HG2 -0.00 0.08 -0.09 -0.04 1.67 1.62 2gycI1 ARG 49 HG3 -0.00 -0.07 -0.38 -0.04 1.67 1.18 2gycI1 ARG 49 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.12 2gycI1 ARG 49 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.16 2gycI1 GLY 50 H -0.00 0.15 0.04 -0.55 8.43 8.06 2gycI1 GLY 50 HA2 -0.00 0.01 0.38 -0.51 4.01 3.89 2gycI1 GLY 50 HA3 -0.00 0.11 0.52 -0.51 4.01 4.12 2gycI1 LYS 51 H -0.00 0.61 0.12 -0.55 8.42 8.59 2gycI1 LYS 51 HA -0.00 0.08 0.68 -0.75 4.32 4.32 2gycI1 LYS 51 HB2 -0.00 0.02 -0.03 -0.04 1.87 1.82 2gycI1 LYS 51 HB3 -0.00 0.01 -0.11 -0.04 1.79 1.64 2gycI1 LYS 51 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2gycI1 LYS 51 HG3 -0.00 0.02 0.14 -0.04 1.46 1.57 2gycI1 LYS 51 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2gycI1 LYS 51 HD3 -0.00 0.05 -0.44 -0.04 1.68 1.24 2gycI1 LYS 51 HE2 -0.01 0.00 -0.10 -0.04 2.99 2.84 2gycI1 LYS 51 HE3 -0.00 0.01 -0.12 -0.04 2.99 2.83 2gycI1 VAL 52 H -0.00 0.11 -0.05 -0.55 8.24 7.75 2gycI1 VAL 52 HA -0.00 0.04 0.21 -0.75 4.13 3.63 2gycI1 VAL 52 HB -0.00 0.00 0.07 -0.04 2.12 2.14 2gycI1 VAL 52 HG13 -0.00 -0.01 0.04 -0.04 0.97 0.96 2gycI1 VAL 52 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.72 2gycI1 LYS 53 H -0.00 0.08 0.15 -0.55 8.42 8.10 2gycI1 LYS 53 HA -0.00 0.12 0.80 -0.75 4.32 4.48 2gycI1 LYS 53 HB2 -0.00 0.29 0.17 -0.04 1.87 2.29 2gycI1 LYS 53 HB3 -0.00 -0.14 0.05 -0.04 1.79 1.65 2gycI1 LYS 53 HG2 -0.01 -0.06 -0.12 -0.04 1.46 1.23 2gycI1 LYS 53 HG3 -0.01 -0.11 -0.19 -0.04 1.46 1.12 2gycI1 LYS 53 HD2 -0.01 0.02 0.00 -0.04 1.69 1.67 2gycI1 LYS 53 HD3 -0.01 0.11 -0.01 -0.04 1.68 1.73 2gycI1 LYS 53 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2gycI1 LYS 53 HE3 -0.01 0.05 -0.12 -0.04 2.99 2.86 2gycI1 LYS 54 H -0.00 0.11 -0.09 -0.55 8.42 7.88 2gycI1 LYS 54 HA -0.00 0.06 0.22 -0.75 4.32 3.84 2gycI1 LYS 54 HB2 -0.00 -0.10 -0.10 -0.04 1.87 1.62 2gycI1 LYS 54 HB3 -0.00 -0.04 0.11 -0.04 1.79 1.82 2gycI1 LYS 54 HG2 -0.00 0.01 -0.21 -0.04 1.46 1.23 2gycI1 LYS 54 HG3 -0.00 0.37 0.03 -0.04 1.46 1.82 2gycI1 LYS 54 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.63 2gycI1 LYS 54 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 2gycI1 LYS 54 HE2 -0.00 -0.05 0.00 -0.04 2.99 2.90 2gycI1 LYS 54 HE3 -0.00 -0.02 0.08 -0.04 2.99 3.00 2gycI1 GLY 55 H -0.00 0.28 0.17 -0.55 8.43 8.33 2gycI1 GLY 55 HA2 -0.00 0.01 0.32 -0.51 4.01 3.82 2gycI1 GLY 55 HA3 -0.00 0.14 0.80 -0.51 4.01 4.44 2gycI1 ASP 56 H -0.00 0.37 -0.17 -0.55 8.40 8.06 2gycI1 ASP 56 HA -0.00 0.04 0.47 -0.75 4.63 4.38 2gycI1 ASP 56 HB2 -0.00 0.04 0.07 -0.04 2.71 2.78 2gycI1 ASP 56 HB3 -0.00 -0.04 0.01 -0.04 2.70 2.63 2gycI1 VAL 57 H -0.00 0.14 0.20 -0.55 8.24 8.02 2gycI1 VAL 57 HA -0.00 0.30 1.20 -0.75 4.13 4.87 2gycI1 VAL 57 HB -0.00 0.02 0.02 -0.04 2.12 2.12 2gycI1 VAL 57 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.84 2gycI1 VAL 57 HG23 -0.00 -0.03 0.14 -0.04 0.95 1.02 2gycI1 LEU 58 H -0.01 0.33 0.27 -0.55 8.37 8.41 2gycI1 LEU 58 HA -0.01 0.20 0.92 -0.75 4.35 4.72 2gycI1 LEU 58 HB2 -0.01 -0.05 0.02 -0.04 1.64 1.56 2gycI1 LEU 58 HB3 -0.01 -0.01 0.25 -0.04 1.64 1.83 2gycI1 LEU 58 HG -0.01 0.07 -0.10 -0.04 1.64 1.56 2gycI1 LEU 58 HD13 -0.01 -0.07 -0.46 -0.04 0.93 0.35 2gycI1 LEU 58 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.79 2gycI1 LYS 59 H -0.01 0.29 0.26 -0.55 8.42 8.40 2gycI1 LYS 59 HA -0.01 0.20 0.94 -0.75 4.32 4.70 2gycI1 LYS 59 HB2 -0.01 0.09 0.04 -0.04 1.87 1.94 2gycI1 LYS 59 HB3 -0.01 -0.00 -0.03 -0.04 1.79 1.71 2gycI1 LYS 59 HG2 -0.01 -0.04 -0.16 -0.04 1.46 1.21 2gycI1 LYS 59 HG3 -0.00 0.03 -0.09 -0.04 1.46 1.36 2gycI1 LYS 59 HD2 -0.01 0.02 -0.14 -0.04 1.69 1.53 2gycI1 LYS 59 HD3 -0.00 0.01 -0.12 -0.04 1.68 1.54 2gycI1 LYS 59 HE2 0.00 0.02 -0.12 -0.04 2.99 2.85 2gycI1 LYS 59 HE3 -0.01 0.00 -0.23 -0.04 2.99 2.71 2gycI1 ALA 60 H -0.02 0.47 0.30 -0.55 8.40 8.60 2gycI1 ALA 60 HA -0.04 0.22 0.77 -0.75 4.34 4.54 2gycI1 ALA 60 HB3 -0.03 -0.03 -0.26 -0.04 1.41 1.05 2gycI1 VAL 61 H -0.06 0.46 0.25 -0.55 8.24 8.34 2gycI1 VAL 61 HA -0.03 0.24 0.90 -0.75 4.13 4.48 2gycI1 VAL 61 HB -0.12 -0.03 0.07 -0.04 2.12 2.00 2gycI1 VAL 61 HG13 -0.02 0.05 -0.22 -0.04 0.97 0.74 2gycI1 VAL 61 HG23 -0.11 0.00 -0.21 -0.04 0.95 0.59 2gycI1 VAL 62 H -0.05 0.38 0.09 -0.55 8.24 8.12 2gycI1 VAL 62 HA -0.06 0.11 0.58 -0.75 4.13 4.01 2gycI1 VAL 62 HB -0.07 -0.05 0.10 -0.04 2.12 2.06 2gycI1 VAL 62 HG13 -0.09 0.03 -0.25 -0.04 0.97 0.62 2gycI1 VAL 62 HG23 -0.07 0.06 -0.09 -0.04 0.95 0.81 2gycI1 VAL 63 H -0.09 0.34 0.26 -0.55 8.24 8.19 2gycI1 VAL 63 HA -0.08 0.14 0.96 -0.75 4.13 4.40 2gycI1 VAL 63 HB -0.10 0.11 -0.03 -0.04 2.12 2.05 2gycI1 VAL 63 HG13 -0.07 0.03 -0.18 -0.04 0.97 0.71 2gycI1 VAL 63 HG23 -0.10 0.02 -0.17 -0.04 0.95 0.65 2gycI1 ARG 64 H -0.17 0.18 0.22 -0.55 8.46 8.14 2gycI1 ARG 64 HA -0.58 0.19 0.89 -0.75 4.34 4.09 2gycI1 ARG 64 HB2 -0.24 -0.10 -0.02 -0.04 1.90 1.50 2gycI1 ARG 64 HB3 -0.67 0.06 -0.05 -0.04 1.80 1.09 2gycI1 ARG 64 HG2 -0.66 0.10 -0.19 -0.04 1.67 0.88 2gycI1 ARG 64 HG3 -0.25 -0.03 -0.37 -0.04 1.67 0.98 2gycI1 ARG 64 HD2 0.01 -0.04 -0.09 -0.04 3.22 3.07 2gycI1 ARG 64 HD3 -0.06 0.07 -0.09 -0.04 3.22 3.10 2gycI1 THR 65 H -0.37 0.27 0.16 -0.55 8.28 7.80 2gycI1 THR 65 HA -0.06 0.15 0.89 -0.75 4.39 4.62 2gycI1 THR 65 HB -0.01 -0.07 0.14 -0.04 4.32 4.34 2gycI1 THR 65 HG23 -0.07 -0.01 -0.25 -0.04 1.22 0.84 2gycI1 LYS 66 H 0.02 0.06 0.14 -0.55 8.42 8.09 2gycI1 LYS 66 HA 0.10 0.28 0.54 -0.75 4.32 4.49 2gycI1 LYS 66 HB2 0.04 -0.11 0.14 -0.04 1.87 1.89 2gycI1 LYS 66 HB3 0.05 -0.00 0.07 -0.04 1.79 1.86 2gycI1 LYS 66 HG2 0.05 0.64 0.20 -0.04 1.46 2.31 2gycI1 LYS 66 HG3 0.03 -0.12 -0.04 -0.04 1.46 1.28 2gycI1 LYS 66 HD2 0.03 -0.06 0.03 -0.04 1.69 1.65 2gycI1 LYS 66 HD3 0.03 -0.01 0.06 -0.04 1.68 1.72 2gycI1 LYS 66 HE2 0.02 -0.10 0.03 -0.04 2.99 2.90 2gycI1 LYS 66 HE3 0.02 -0.04 0.03 -0.04 2.99 2.96 2gycI1 LYS 67 H 0.05 -0.01 0.02 -0.55 8.42 7.92 2gycI1 LYS 67 HA 0.05 0.01 0.38 -0.75 4.32 4.01 2gycI1 LYS 67 HB2 0.06 -0.06 0.00 -0.04 1.87 1.83 2gycI1 LYS 67 HB3 0.05 0.05 -0.03 -0.04 1.79 1.82 2gycI1 LYS 67 HG2 0.05 -0.05 0.08 -0.04 1.46 1.50 2gycI1 LYS 67 HG3 0.07 0.05 0.01 -0.04 1.46 1.55 2gycI1 LYS 67 HD2 0.03 -0.02 0.01 -0.04 1.69 1.68 2gycI1 LYS 67 HD3 0.03 0.03 0.00 -0.04 1.68 1.71 2gycI1 LYS 67 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2gycI1 LYS 67 HE3 0.03 0.01 0.04 -0.04 2.99 3.03 2gycI1 GLY 68 H 0.04 0.07 0.18 -0.55 8.43 8.18 2gycI1 GLY 68 HA2 0.09 0.48 0.90 -0.51 4.01 4.96 2gycI1 GLY 68 HA3 0.04 -0.06 0.27 -0.51 4.01 3.76 2gycI1 VAL 69 H 0.08 0.34 0.30 -0.55 8.24 8.41 2gycI1 VAL 69 HA 0.03 0.15 0.91 -0.75 4.13 4.47 2gycI1 VAL 69 HB 0.05 0.01 -0.00 -0.04 2.12 2.13 2gycI1 VAL 69 HG13 0.08 0.00 0.07 -0.04 0.97 1.08 2gycI1 VAL 69 HG23 0.03 0.03 -0.06 -0.04 0.95 0.92 2gycI1 ARG 70 H 0.02 0.14 0.15 -0.55 8.46 8.22 2gycI1 ARG 70 HA 0.02 0.20 0.66 -0.75 4.34 4.45 2gycI1 ARG 70 HB2 0.01 0.00 -0.04 -0.04 1.90 1.83 2gycI1 ARG 70 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 2gycI1 ARG 70 HG2 0.01 0.13 -0.29 -0.04 1.67 1.47 2gycI1 ARG 70 HG3 0.01 -0.03 -0.24 -0.04 1.67 1.37 2gycI1 ARG 70 HD2 0.00 -0.00 -0.07 -0.04 3.22 3.11 2gycI1 ARG 70 HD3 0.00 -0.04 -0.08 -0.04 3.22 3.06 2gycI1 ARG 71 H 0.01 0.42 0.22 -0.55 8.46 8.56 2gycI1 ARG 71 HA 0.01 0.23 0.87 -0.75 4.34 4.70 2gycI1 ARG 71 HB2 0.01 -0.09 0.17 -0.04 1.90 1.95 2gycI1 ARG 71 HB3 0.01 -0.02 0.16 -0.04 1.80 1.91 2gycI1 ARG 71 HG2 0.02 0.01 -0.04 -0.04 1.67 1.62 2gycI1 ARG 71 HG3 0.02 0.13 -0.05 -0.04 1.67 1.73 2gycI1 ARG 71 HD2 0.01 -0.01 0.00 -0.04 3.22 3.19 2gycI1 ARG 71 HD3 0.01 -0.03 0.03 -0.04 3.22 3.20 2gycI1 PRO 72 HA 0.00 0.11 0.37 -0.51 4.44 4.41 2gycI1 PRO 72 HB2 0.00 -0.01 0.06 -0.04 2.28 2.29 2gycI1 PRO 72 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 2gycI1 PRO 72 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 2gycI1 PRO 72 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 2gycI1 PRO 72 HD2 0.01 0.07 0.22 -0.04 3.68 3.93 2gycI1 PRO 72 HD3 0.01 0.17 0.25 -0.04 3.65 4.04 2gycI1 ASP 73 H 0.00 -0.00 -0.32 -0.55 8.40 7.53 2gycI1 ASP 73 HA 0.00 0.12 0.48 -0.75 4.63 4.48 2gycI1 ASP 73 HB2 -0.00 0.05 0.05 -0.04 2.71 2.77 2gycI1 ASP 73 HB3 0.00 0.00 0.08 -0.04 2.70 2.74 2gycI1 GLY 74 H 0.00 0.17 -0.10 -0.55 8.43 7.96 2gycI1 GLY 74 HA2 0.00 0.06 0.25 -0.51 4.01 3.81 2gycI1 GLY 74 HA3 0.00 0.21 0.89 -0.51 4.01 4.61 2gycI1 SER 75 H 0.00 -0.05 0.06 -0.55 8.46 7.92 2gycI1 SER 75 HA -0.00 0.18 0.73 -0.75 4.49 4.65 2gycI1 SER 75 HB2 -0.01 0.09 0.02 -0.04 3.95 4.02 2gycI1 SER 75 HB3 -0.00 0.03 0.01 -0.04 3.93 3.92 2gycI1 VAL 76 H -0.00 0.19 0.18 -0.55 8.24 8.05 2gycI1 VAL 76 HA 0.01 0.31 0.90 -0.75 4.13 4.60 2gycI1 VAL 76 HB 0.01 0.00 -0.14 -0.04 2.12 1.95 2gycI1 VAL 76 HG13 -0.00 -0.01 -0.01 -0.04 0.97 0.92 2gycI1 VAL 76 HG23 0.02 0.01 -0.41 -0.04 0.95 0.53 2gycI1 ILE 77 H 0.03 0.47 0.25 -0.55 8.25 8.46 2gycI1 ILE 77 HA -0.06 0.17 0.96 -0.75 4.18 4.50 2gycI1 ILE 77 HB -0.01 -0.03 -0.02 -0.04 1.89 1.79 2gycI1 ILE 77 HG12 -0.03 -0.06 -0.07 -0.04 1.49 1.29 2gycI1 ILE 77 HG13 -0.21 0.06 -0.34 -0.04 1.21 0.68 2gycI1 ILE 77 HG23 0.13 0.04 0.12 -0.04 0.93 1.18 2gycI1 ILE 77 HD13 -0.32 -0.02 0.04 -0.04 0.88 0.54 2gycI1 ARG 78 H -0.14 0.22 0.19 -0.55 8.46 8.18 2gycI1 ARG 78 HA 0.15 0.27 0.85 -0.75 4.34 4.86 2gycI1 ARG 78 HB2 -0.02 -0.08 0.04 -0.04 1.90 1.80 2gycI1 ARG 78 HB3 0.03 0.19 0.04 -0.04 1.80 2.03 2gycI1 ARG 78 HG2 0.05 0.09 -0.08 -0.04 1.67 1.68 2gycI1 ARG 78 HG3 0.01 -0.15 -0.54 -0.04 1.67 0.95 2gycI1 ARG 78 HD2 0.01 -0.06 -0.06 -0.04 3.22 3.08 2gycI1 ARG 78 HD3 0.00 -0.03 -0.06 -0.04 3.22 3.08 2gycI1 PHE 79 H 0.34 0.42 0.22 -0.55 8.34 8.77 2gycI1 PHE 79 HA -0.01 0.12 0.89 -0.75 4.62 4.86 2gycI1 PHE 79 HB2 -0.01 0.33 -0.07 -0.04 3.15 3.36 2gycI1 PHE 79 HB3 -0.01 -0.18 0.01 -0.04 3.06 2.83 2gycI1 PHE 79 HD2 -0.02 0.05 -0.08 -0.04 7.28 7.20 2gycI1 PHE 79 HE2 -0.03 -0.01 -0.12 -0.04 7.38 7.18 2gycI1 PHE 79 HZ -0.02 -0.04 -0.13 -0.04 7.32 7.09 2gycI1 ASP 80 H 0.16 0.03 0.06 -0.55 8.40 8.10 2gycI1 ASP 80 HA 0.06 0.11 0.47 -0.75 4.63 4.51 2gycI1 ASP 80 HB2 0.08 -0.16 0.20 -0.04 2.71 2.78 2gycI1 ASP 80 HB3 0.05 0.03 0.08 -0.04 2.70 2.82 2gycI1 GLY 81 H 0.07 0.01 -0.00 -0.55 8.43 7.96 2gycI1 GLY 81 HA2 0.04 0.20 0.67 -0.51 4.01 4.41 2gycI1 GLY 81 HA3 0.03 -0.03 0.40 -0.51 4.01 3.90 2gycI1 ASN 82 H 0.01 0.19 0.24 -0.55 8.53 8.43 2gycI1 ASN 82 HA -0.04 0.28 0.72 -0.75 4.76 4.96 2gycI1 ASN 82 HB2 -0.01 -0.06 0.08 -0.04 2.88 2.85 2gycI1 ASN 82 HB3 -0.03 0.10 0.14 -0.04 2.79 2.96 2gycI1 ASN 82 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 2gycI1 ASN 82 HD22 0.00 0.06 -0.02 -0.04 7.74 7.74 2gycI1 ALA 83 H -0.08 0.58 0.37 -0.55 8.40 8.73 2gycI1 ALA 83 HA -0.02 0.42 0.82 -0.75 4.34 4.81 2gycI1 ALA 83 HB3 -0.04 -0.01 -0.09 -0.04 1.41 1.23 2gycI1 CYS 84 H -0.02 0.45 0.30 -0.55 8.50 8.68 2gycI1 CYS 84 HA -0.05 0.15 0.67 -0.75 4.58 4.59 2gycI1 CYS 84 HB2 -0.04 -0.07 -0.24 -0.04 2.97 2.58 2gycI1 CYS 84 HB3 -0.04 0.08 -0.32 -0.04 2.97 2.65 2gycI1 VAL 85 H -0.05 0.46 0.22 -0.55 8.24 8.32 2gycI1 VAL 85 HA -0.03 -0.02 1.09 -0.75 4.13 4.41 2gycI1 VAL 85 HB -0.09 0.03 0.11 -0.04 2.12 2.13 2gycI1 VAL 85 HG13 -0.06 0.04 -0.09 -0.04 0.97 0.82 2gycI1 VAL 85 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.70 2gycI1 LEU 86 H -0.03 0.03 0.18 -0.55 8.37 8.01 2gycI1 LEU 86 HA -0.03 0.25 0.68 -0.75 4.35 4.50 2gycI1 LEU 86 HB2 -0.02 -0.14 0.13 -0.04 1.64 1.56 2gycI1 LEU 86 HB3 -0.02 0.14 0.06 -0.04 1.64 1.78 2gycI1 LEU 86 HG -0.02 -0.09 0.01 -0.04 1.64 1.50 2gycI1 LEU 86 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.83 2gycI1 LEU 86 HD23 -0.02 0.01 -0.16 -0.04 0.89 0.69 2gycI1 LEU 87 H -0.03 0.74 0.36 -0.55 8.37 8.89 2gycI1 LEU 87 HA -0.04 0.13 0.80 -0.75 4.35 4.49 2gycI1 LEU 87 HB2 -0.05 -0.06 -0.10 -0.04 1.64 1.38 2gycI1 LEU 87 HB3 -0.08 0.00 -0.30 -0.04 1.64 1.22 2gycI1 LEU 87 HG -0.04 -0.01 -0.36 -0.04 1.64 1.19 2gycI1 LEU 87 HD13 -0.02 -0.00 -0.29 -0.04 0.93 0.58 2gycI1 LEU 87 HD23 -0.05 -0.02 -0.17 -0.04 0.89 0.61 2gycI1 ASN 88 H -0.02 0.63 0.15 -0.55 8.53 8.74 2gycI1 ASN 88 HA -0.01 0.15 0.78 -0.75 4.76 4.92 2gycI1 ASN 88 HB2 -0.01 -0.19 0.20 -0.04 2.88 2.84 2gycI1 ASN 88 HB3 -0.01 0.03 0.05 -0.04 2.79 2.81 2gycI1 ASN 88 HD21 -0.01 0.09 -0.12 -0.04 7.03 6.94 2gycI1 ASN 88 HD22 -0.01 -0.07 -0.08 -0.04 7.74 7.53 2gycI1 ASN 89 H -0.01 0.13 0.13 -0.55 8.53 8.24 2gycI1 ASN 89 HA -0.00 0.09 0.38 -0.75 4.76 4.47 2gycI1 ASN 89 HB2 -0.00 -0.01 0.09 -0.04 2.88 2.92 2gycI1 ASN 89 HB3 0.00 0.02 0.03 -0.04 2.79 2.80 2gycI1 ASN 89 HD21 -0.00 0.04 0.04 -0.04 7.03 7.07 2gycI1 ASN 89 HD22 -0.00 -0.00 0.07 -0.04 7.74 7.76 2gycI1 ASN 90 H -0.00 0.03 -0.21 -0.55 8.53 7.80 2gycI1 ASN 90 HA 0.00 -0.00 0.33 -0.75 4.76 4.33 2gycI1 ASN 90 HB2 -0.01 0.01 0.02 -0.04 2.88 2.86 2gycI1 ASN 90 HB3 0.00 0.09 -0.06 -0.04 2.79 2.78 2gycI1 ASN 90 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.97 2gycI1 ASN 90 HD22 0.00 0.05 -0.02 -0.04 7.74 7.72 2gycI1 SER 91 H 0.01 0.10 0.25 -0.55 8.46 8.27 2gycI1 SER 91 HA 0.02 -0.03 0.35 -0.75 4.49 4.07 2gycI1 SER 91 HB2 0.02 -0.01 0.08 -0.04 3.95 4.00 2gycI1 SER 91 HB3 0.03 0.01 0.04 -0.04 3.93 3.97 2gycI1 GLU 92 H 0.02 0.05 -0.02 -0.55 8.60 8.10 2gycI1 GLU 92 HA -0.03 -0.08 0.31 -0.75 4.29 3.73 2gycI1 GLU 92 HB2 0.10 0.15 0.08 -0.04 2.09 2.38 2gycI1 GLU 92 HB3 0.02 -0.06 0.08 -0.04 1.99 1.99 2gycI1 GLU 92 HG2 0.15 -0.01 -0.01 -0.04 2.34 2.44 2gycI1 GLU 92 HG3 0.10 -0.09 -0.19 -0.04 2.34 2.12 2gycI1 GLN 93 H -0.04 0.06 -0.06 -0.55 8.47 7.88 2gycI1 GLN 93 HA -0.05 0.13 0.67 -0.75 4.36 4.35 2gycI1 GLN 93 HB2 -0.01 0.16 -0.28 -0.04 2.15 1.98 2gycI1 GLN 93 HB3 -0.02 -0.10 -0.01 -0.04 2.02 1.84 2gycI1 GLN 93 HG2 -0.02 0.16 -0.24 -0.04 2.40 2.26 2gycI1 GLN 93 HG3 -0.02 0.00 0.01 -0.04 2.39 2.34 2gycI1 GLN 93 HE21 -0.01 -0.07 -0.03 -0.04 6.97 6.83 2gycI1 GLN 93 HE22 -0.01 0.09 -0.05 -0.04 7.69 7.67 2gycI1 PRO 94 HA -0.05 0.25 0.61 -0.51 4.44 4.73 2gycI1 PRO 94 HB2 -0.04 0.15 -0.07 -0.04 2.28 2.28 2gycI1 PRO 94 HB3 -0.05 -0.08 0.00 -0.04 2.02 1.85 2gycI1 PRO 94 HG2 -0.08 0.06 -0.04 -0.04 2.03 1.93 2gycI1 PRO 94 HG3 -0.11 -0.01 -0.05 -0.04 2.03 1.82 2gycI1 PRO 94 HD2 -0.06 0.16 0.11 -0.04 3.68 3.85 2gycI1 PRO 94 HD3 -0.11 0.12 0.01 -0.04 3.65 3.62 2gycI1 ILE 95 H -0.03 0.24 0.16 -0.55 8.25 8.07 2gycI1 ILE 95 HA -0.02 0.14 0.57 -0.75 4.18 4.12 2gycI1 ILE 95 HB -0.02 -0.03 -0.07 -0.04 1.89 1.72 2gycI1 ILE 95 HG12 -0.01 0.02 0.05 -0.04 1.49 1.51 2gycI1 ILE 95 HG13 -0.01 -0.02 -0.03 -0.04 1.21 1.11 2gycI1 ILE 95 HG23 -0.02 -0.00 -0.07 -0.04 0.93 0.80 2gycI1 ILE 95 HD13 -0.01 0.00 -0.14 -0.04 0.88 0.69 2gycI1 GLY 96 H -0.02 -0.08 -0.04 -0.55 8.43 7.74 2gycI1 GLY 96 HA2 -0.01 0.19 0.28 -0.51 4.01 3.96 2gycI1 GLY 96 HA3 -0.01 -0.25 0.24 -0.51 4.01 3.48 2gycI1 THR 97 H -0.00 -0.02 0.19 -0.55 8.28 7.91 2gycI1 THR 97 HA -0.01 0.28 0.87 -0.75 4.39 4.78 2gycI1 THR 97 HB -0.00 -0.09 0.18 -0.04 4.32 4.37 2gycI1 THR 97 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 2gycI1 ARG 98 H 0.00 -0.02 0.21 -0.55 8.46 8.10 2gycI1 ARG 98 HA 0.01 0.29 0.93 -0.75 4.34 4.82 2gycI1 ARG 98 HB2 0.01 -0.01 0.01 -0.04 1.90 1.87 2gycI1 ARG 98 HB3 0.02 -0.07 0.05 -0.04 1.80 1.76 2gycI1 ARG 98 HG2 0.05 0.13 -0.10 -0.04 1.67 1.71 2gycI1 ARG 98 HG3 0.03 0.08 0.12 -0.04 1.67 1.86 2gycI1 ARG 98 HD2 0.02 -0.03 0.00 -0.04 3.22 3.17 2gycI1 ARG 98 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.10 2gycI1 ILE 99 H 0.03 0.33 0.20 -0.55 8.25 8.27 2gycI1 ILE 99 HA 0.05 0.19 0.94 -0.75 4.18 4.61 2gycI1 ILE 99 HB -0.00 -0.07 -0.14 -0.04 1.89 1.63 2gycI1 ILE 99 HG12 0.00 -0.12 -0.11 -0.04 1.49 1.22 2gycI1 ILE 99 HG13 -0.03 -0.06 -0.14 -0.04 1.21 0.94 2gycI1 ILE 99 HG23 0.00 0.04 -0.04 -0.04 0.93 0.89 2gycI1 ILE 99 HD13 -0.02 0.02 -0.39 -0.04 0.88 0.45 2gycI1 PHE 100 H 0.15 0.57 0.32 -0.55 8.34 8.83 2gycI1 PHE 100 HA 0.00 0.12 0.98 -0.75 4.62 4.96 2gycI1 PHE 100 HB2 -0.00 -0.03 0.01 -0.04 3.15 3.09 2gycI1 PHE 100 HB3 -0.00 0.06 0.22 -0.04 3.06 3.29 2gycI1 PHE 100 HD2 0.00 0.04 0.03 -0.04 7.28 7.31 2gycI1 PHE 100 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.32 2gycI1 PHE 100 HZ 0.02 -0.03 -0.02 -0.04 7.32 7.25 2gycI1 GLY 101 H -0.42 0.09 0.08 -0.55 8.43 7.63 2gycI1 GLY 101 HA2 -0.53 -0.03 0.34 -0.51 4.01 3.28 2gycI1 GLY 101 HA3 -0.34 0.18 0.81 -0.51 4.01 4.15 2gycI1 PRO 102 HA -0.03 0.19 0.40 -0.51 4.44 4.49 2gycI1 PRO 102 HB2 0.05 0.00 -0.10 -0.04 2.28 2.19 2gycI1 PRO 102 HB3 0.00 -0.02 -0.06 -0.04 2.02 1.90 2gycI1 PRO 102 HG2 0.17 0.04 -0.12 -0.04 2.03 2.08 2gycI1 PRO 102 HG3 0.09 0.02 -0.03 -0.04 2.03 2.07 2gycI1 PRO 102 HD2 -0.09 0.08 0.14 -0.04 3.68 3.77 2gycI1 PRO 102 HD3 -0.11 0.10 0.10 -0.04 3.65 3.69 2gycI1 VAL 103 H 0.01 0.26 0.15 -0.55 8.24 8.11 2gycI1 VAL 103 HA -0.02 0.18 0.76 -0.75 4.13 4.29 2gycI1 VAL 103 HB 0.01 -0.09 0.09 -0.04 2.12 2.08 2gycI1 VAL 103 HG13 -0.03 0.02 -0.26 -0.04 0.97 0.66 2gycI1 VAL 103 HG23 0.01 0.10 -0.01 -0.04 0.95 1.01 2gycI1 THR 104 H 0.01 0.13 0.11 -0.55 8.28 7.98 2gycI1 THR 104 HA 0.04 0.13 0.61 -0.75 4.39 4.42 2gycI1 THR 104 HB 0.03 -0.17 0.16 -0.04 4.32 4.30 2gycI1 THR 104 HG23 0.02 0.05 0.01 -0.04 1.22 1.25 2gycI1 ARG 105 H 0.03 0.09 0.17 -0.55 8.46 8.19 2gycI1 ARG 105 HA 0.02 0.27 0.71 -0.75 4.34 4.58 2gycI1 ARG 105 HB2 0.02 0.16 0.07 -0.04 1.90 2.11 2gycI1 ARG 105 HB3 0.01 -0.08 0.16 -0.04 1.80 1.85 2gycI1 ARG 105 HG2 0.01 -0.06 -0.20 -0.04 1.67 1.38 2gycI1 ARG 105 HG3 0.01 0.06 0.02 -0.04 1.67 1.72 2gycI1 ARG 105 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 2gycI1 ARG 105 HD3 0.01 0.05 -0.00 -0.04 3.22 3.24 2gycI1 GLU 106 H 0.01 0.11 0.11 -0.55 8.60 8.28 2gycI1 GLU 106 HA -0.00 0.07 0.36 -0.75 4.29 3.96 2gycI1 GLU 106 HB2 0.00 0.02 0.03 -0.04 2.09 2.10 2gycI1 GLU 106 HB3 -0.01 0.07 0.10 -0.04 1.99 2.11 2gycI1 GLU 106 HG2 0.00 0.07 0.05 -0.04 2.34 2.43 2gycI1 GLU 106 HG3 -0.00 0.03 0.06 -0.04 2.34 2.39 2gycI1 LEU 107 H 0.03 0.00 -1.12 -0.55 8.37 6.73 2gycI1 LEU 107 HA 0.02 0.14 0.62 -0.75 4.35 4.38 2gycI1 LEU 107 HB2 0.05 -0.06 -0.08 -0.04 1.64 1.51 2gycI1 LEU 107 HB3 0.06 0.09 -0.12 -0.04 1.64 1.63 2gycI1 LEU 107 HG 0.26 0.00 0.14 -0.04 1.64 2.00 2gycI1 LEU 107 HD13 0.26 0.00 0.04 -0.04 0.93 1.20 2gycI1 LEU 107 HD23 0.05 0.00 0.00 -0.04 0.89 0.90 2gycI1 ARG 108 H 0.02 0.22 -0.50 -0.55 8.46 7.65 2gycI1 ARG 108 HA 0.07 0.34 0.95 -0.75 4.34 4.95 2gycI1 ARG 108 HB2 0.02 -0.07 0.25 -0.04 1.90 2.05 2gycI1 ARG 108 HB3 0.03 0.00 0.13 -0.04 1.80 1.92 2gycI1 ARG 108 HG2 0.04 0.00 -0.14 -0.04 1.67 1.54 2gycI1 ARG 108 HG3 0.03 0.01 -0.09 -0.04 1.67 1.58 2gycI1 ARG 108 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 2gycI1 ARG 108 HD3 0.02 0.06 -0.02 -0.04 3.22 3.25 2gycI1 SER 109 H 0.01 0.11 0.08 -0.55 8.46 8.11 2gycI1 SER 109 HA 0.00 0.06 0.25 -0.75 4.49 4.05 2gycI1 SER 109 HB2 0.00 0.02 0.12 -0.04 3.95 4.05 2gycI1 SER 109 HB3 -0.00 -0.14 0.13 -0.04 3.93 3.87 2gycI1 GLU 110 H -0.02 0.00 -0.09 -0.55 8.60 7.95 2gycI1 GLU 110 HA -0.04 0.02 0.34 -0.75 4.29 3.86 2gycI1 GLU 110 HB2 -0.03 -0.07 0.10 -0.04 2.09 2.05 2gycI1 GLU 110 HB3 -0.05 0.02 0.06 -0.04 1.99 1.98 2gycI1 GLU 110 HG2 -0.07 0.05 -0.24 -0.04 2.34 2.04 2gycI1 GLU 110 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.28 2gycI1 LYS 111 H -0.09 0.05 -0.43 -0.55 8.42 7.39 2gycI1 LYS 111 HA -0.23 0.15 0.86 -0.75 4.32 4.35 2gycI1 LYS 111 HB2 -0.26 -0.01 0.03 -0.04 1.87 1.59 2gycI1 LYS 111 HB3 -0.37 -0.13 0.13 -0.04 1.79 1.39 2gycI1 LYS 111 HG2 -0.88 -0.01 0.04 -0.04 1.46 0.57 2gycI1 LYS 111 HG3 -1.75 -0.01 -0.05 -0.04 1.46 -0.40 2gycI1 LYS 111 HD2 -0.34 0.07 0.03 -0.04 1.69 1.41 2gycI1 LYS 111 HD3 -0.28 -0.02 -0.01 -0.04 1.68 1.33 2gycI1 LYS 111 HE2 -0.45 -0.02 -0.02 -0.04 2.99 2.46 2gycI1 LYS 111 HE3 -0.19 -0.02 0.00 -0.04 2.99 2.75 2gycI1 PHE 112 H -0.29 0.08 0.01 -0.55 8.34 7.59 2gycI1 PHE 112 HA -0.00 0.06 0.64 -0.75 4.62 4.56 2gycI1 PHE 112 HB2 -0.01 0.22 0.17 -0.04 3.15 3.49 2gycI1 PHE 112 HB3 -0.01 -0.27 0.11 -0.04 3.06 2.85 2gycI1 PHE 112 HD2 -0.01 0.07 0.05 -0.04 7.28 7.35 2gycI1 PHE 112 HE2 -0.01 0.02 0.01 -0.04 7.38 7.35 2gycI1 PHE 112 HZ -0.02 0.01 0.00 -0.04 7.32 7.28 2gycI1 MET 113 H 0.14 0.09 0.25 -0.55 8.47 8.40 2gycI1 MET 113 HA 0.06 0.20 0.80 -0.75 4.52 4.83 2gycI1 MET 113 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 2gycI1 MET 113 HB3 0.03 0.19 -0.06 -0.04 2.03 2.14 2gycI1 MET 113 HG2 0.06 0.01 0.10 -0.04 2.63 2.76 2gycI1 MET 113 HG3 0.04 -0.02 -0.17 -0.04 2.56 2.37 2gycI1 MET 113 HE3 0.01 0.03 0.01 -0.04 2.10 2.11 2gycI1 LYS 114 H 0.10 0.01 0.17 -0.55 8.42 8.15 2gycI1 LYS 114 HA 0.02 0.22 0.78 -0.75 4.32 4.59 2gycI1 LYS 114 HB2 0.02 0.03 0.14 -0.04 1.87 2.02 2gycI1 LYS 114 HB3 0.01 0.07 0.04 -0.04 1.79 1.87 2gycI1 LYS 114 HG2 0.02 0.03 0.00 -0.04 1.46 1.48 2gycI1 LYS 114 HG3 0.04 -0.08 0.02 -0.04 1.46 1.40 2gycI1 LYS 114 HD2 0.03 0.11 0.07 -0.04 1.69 1.85 2gycI1 LYS 114 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 2gycI1 LYS 114 HE2 0.02 0.03 0.01 -0.04 2.99 3.00 2gycI1 LYS 114 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 2gycI1 ILE 115 H 0.04 0.04 -0.02 -0.55 8.25 7.76 2gycI1 ILE 115 HA -0.05 0.14 0.35 -0.75 4.18 3.87 2gycI1 ILE 115 HB 0.00 0.07 -0.00 -0.04 1.89 1.91 2gycI1 ILE 115 HG12 -0.21 0.04 -0.03 -0.04 1.49 1.25 2gycI1 ILE 115 HG13 -0.21 -0.09 0.05 -0.04 1.21 0.92 2gycI1 ILE 115 HG23 -0.08 0.01 -0.11 -0.04 0.93 0.71 2gycI1 ILE 115 HD13 -0.91 0.01 -0.03 -0.04 0.88 -0.09 2gycI1 ILE 116 H 0.05 0.06 -0.54 -0.55 8.25 7.26 2gycI1 ILE 116 HA 0.02 0.12 0.42 -0.75 4.18 3.99 2gycI1 ILE 116 HB 0.05 0.06 0.00 -0.04 1.89 1.96 2gycI1 ILE 116 HG12 0.02 0.02 0.01 -0.04 1.49 1.50 2gycI1 ILE 116 HG13 0.02 -0.06 -0.03 -0.04 1.21 1.11 2gycI1 ILE 116 HG23 0.03 -0.03 -0.16 -0.04 0.93 0.73 2gycI1 ILE 116 HD13 0.02 0.01 -0.27 -0.04 0.88 0.59 2gycI1 SER 117 H 0.02 0.14 -0.39 -0.55 8.46 7.68 2gycI1 SER 117 HA 0.01 0.04 0.33 -0.75 4.49 4.12 2gycI1 SER 117 HB2 0.01 0.16 0.09 -0.04 3.95 4.17 2gycI1 SER 117 HB3 0.01 -0.04 0.08 -0.04 3.93 3.94 2gycI1 LEU 118 H 0.00 0.15 -0.74 -0.55 8.37 7.24 2gycI1 LEU 118 HA 0.01 0.15 0.78 -0.75 4.35 4.54 2gycI1 LEU 118 HB2 -0.01 0.04 -0.00 -0.04 1.64 1.62 2gycI1 LEU 118 HB3 -0.00 -0.09 0.12 -0.04 1.64 1.63 2gycI1 LEU 118 HG -0.01 0.00 -0.02 -0.04 1.64 1.57 2gycI1 LEU 118 HD13 0.00 0.01 0.00 -0.04 0.93 0.91 2gycI1 LEU 118 HD23 -0.00 0.01 -0.19 -0.04 0.89 0.67 2gycI1 ALA 119 H 0.01 0.33 -0.34 -0.55 8.40 7.85 2gycI1 ALA 119 HA -0.00 0.10 0.57 -0.75 4.34 4.25 2gycI1 ALA 119 HB3 0.00 0.05 0.12 -0.04 1.41 1.54 2gycI1 PRO 120 HA 0.01 0.10 0.47 -0.51 4.44 4.51 2gycI1 PRO 120 HB2 0.03 -0.07 0.08 -0.04 2.28 2.28 2gycI1 PRO 120 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 2gycI1 PRO 120 HG2 -0.01 -0.08 -0.07 -0.04 2.03 1.83 2gycI1 PRO 120 HG3 0.05 0.14 0.17 -0.04 2.03 2.35 2gycI1 PRO 120 HD2 -0.00 0.10 0.22 -0.04 3.68 3.96 2gycI1 PRO 120 HD3 0.02 0.40 0.38 -0.04 3.65 4.40 2gycI1 GLU 121 H -0.00 0.24 -0.35 -0.55 8.60 7.94 2gycI1 GLU 121 HA 0.00 0.13 0.56 -0.75 4.29 4.23 2gycI1 GLU 121 HB2 -0.03 -0.05 -0.19 -0.04 2.09 1.78 2gycI1 GLU 121 HB3 -0.01 -0.05 -0.06 -0.04 1.99 1.83 2gycI1 GLU 121 HG2 -0.00 0.09 -0.57 -0.04 2.34 1.82 2gycI1 GLU 121 HG3 -0.02 -0.08 -0.12 -0.04 2.34 2.08 2gycI1 VAL 122 H 0.01 0.26 0.08 -0.55 8.24 8.04 2gycI1 VAL 122 HA 0.02 0.12 0.83 -0.75 4.13 4.34 2gycI1 VAL 122 HB 0.01 -0.04 0.03 -0.04 2.12 2.08 2gycI1 VAL 122 HG13 0.02 0.05 -0.19 -0.04 0.97 0.80 2gycI1 VAL 122 HG23 0.01 0.00 -0.29 -0.04 0.95 0.63 2gycI1 LEU 123 H 0.04 0.46 0.11 -0.55 8.37 8.43 2gycI1 LEU 123 HA 0.01 0.21 0.59 -0.75 4.35 4.41 2gycI1 LEU 123 HB2 0.07 0.03 0.05 -0.04 1.64 1.74 2gycI1 LEU 123 HB3 0.02 0.01 0.04 -0.04 1.64 1.67 2gycI1 LEU 123 HG 0.06 -0.05 -0.13 -0.04 1.64 1.48 2gycI1 LEU 123 HD13 0.07 0.01 -0.08 -0.04 0.93 0.89 2gycI1 LEU 123 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.77