============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 29 1.000 -12.453 -2.749 -6.766 -99.200 -91.000 HIS 36 0.900 -9.782 -8.324 -4.835 -99.200 -91.000 HIS 38 0.900 -12.961 -0.174 1.300 -99.200 -91.000 TYR 42 0.840 -2.158 0.847 -3.098 -99.200 -91.000 HIS 56 0.900 1.037 -3.628 -2.742 -99.200 -91.000 PHE 57 1.000 8.646 -2.180 -1.840 -99.200 -91.000 PHE 58 1.000 2.127 -8.312 -1.692 -99.200 -91.000 TYR 64 0.840 3.906 -2.831 6.576 -99.200 -91.000 HIS 68 0.900 6.978 3.632 7.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x62A1 GLY 1 HA2 -0.00 -0.09 0.19 -0.51 4.01 3.59 1x62A1 GLY 1 HA3 -0.00 -0.02 0.10 -0.51 4.01 3.58 1x62A1 SER 2 H -0.00 0.02 0.09 -0.55 8.46 8.02 1x62A1 SER 2 HA -0.00 0.25 0.75 -0.75 4.49 4.73 1x62A1 SER 2 HB2 -0.00 -0.07 0.15 -0.04 3.95 3.98 1x62A1 SER 2 HB3 -0.00 -0.05 0.01 -0.04 3.93 3.85 1x62A1 SER 3 H -0.00 0.01 0.08 -0.55 8.46 8.00 1x62A1 SER 3 HA -0.00 0.02 0.28 -0.75 4.49 4.04 1x62A1 SER 3 HB2 0.00 -0.00 0.11 -0.04 3.95 4.02 1x62A1 SER 3 HB3 -0.00 -0.04 -0.24 -0.04 3.93 3.60 1x62A1 GLY 4 H 0.00 -0.09 -0.36 -0.55 8.43 7.44 1x62A1 GLY 4 HA2 0.00 0.27 0.83 -0.51 4.01 4.59 1x62A1 GLY 4 HA3 0.00 -0.07 0.29 -0.51 4.01 3.72 1x62A1 SER 5 H 0.00 0.11 0.11 -0.55 8.46 8.14 1x62A1 SER 5 HA 0.00 0.04 0.32 -0.75 4.49 4.10 1x62A1 SER 5 HB2 0.00 -0.11 -0.14 -0.04 3.95 3.66 1x62A1 SER 5 HB3 0.00 0.24 0.12 -0.04 3.93 4.25 1x62A1 SER 6 H 0.00 -0.03 -0.09 -0.55 8.46 7.80 1x62A1 SER 6 HA 0.00 0.20 0.71 -0.75 4.49 4.64 1x62A1 SER 6 HB2 0.00 0.06 -0.07 -0.04 3.95 3.90 1x62A1 SER 6 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.85 1x62A1 GLY 7 H 0.00 0.10 0.01 -0.55 8.43 7.99 1x62A1 GLY 7 HA2 0.00 -0.06 0.35 -0.51 4.01 3.79 1x62A1 GLY 7 HA3 0.00 0.21 0.75 -0.51 4.01 4.46 1x62A1 SER 8 H 0.00 0.08 0.13 -0.55 8.46 8.13 1x62A1 SER 8 HA 0.00 0.11 0.59 -0.75 4.49 4.43 1x62A1 SER 8 HB2 -0.00 0.03 0.04 -0.04 3.95 3.98 1x62A1 SER 8 HB3 0.00 -0.03 0.12 -0.04 3.93 3.99 1x62A1 ILE 9 H -0.00 0.26 0.22 -0.55 8.25 8.18 1x62A1 ILE 9 HA 0.00 0.02 0.64 -0.75 4.18 4.08 1x62A1 ILE 9 HB 0.00 0.03 -0.04 -0.04 1.89 1.84 1x62A1 ILE 9 HG12 0.00 0.11 -0.08 -0.04 1.49 1.48 1x62A1 ILE 9 HG13 -0.00 0.05 0.03 -0.04 1.21 1.25 1x62A1 ILE 9 HG23 0.00 -0.02 -0.34 -0.04 0.93 0.53 1x62A1 ILE 9 HD13 0.00 -0.01 -0.09 -0.04 0.88 0.74 1x62A1 GLY 10 H -0.00 0.08 0.07 -0.55 8.43 8.03 1x62A1 GLY 10 HA2 -0.00 0.12 0.56 -0.51 4.01 4.18 1x62A1 GLY 10 HA3 -0.00 -0.09 0.43 -0.51 4.01 3.84 1x62A1 ASN 11 H -0.00 0.02 0.13 -0.55 8.53 8.13 1x62A1 ASN 11 HA -0.01 0.07 0.37 -0.75 4.76 4.44 1x62A1 ASN 11 HB2 -0.00 -0.01 -0.00 -0.04 2.88 2.82 1x62A1 ASN 11 HB3 -0.01 0.02 0.07 -0.04 2.79 2.83 1x62A1 ASN 11 HD21 -0.00 0.01 0.03 -0.04 7.03 7.02 1x62A1 ASN 11 HD22 -0.00 0.02 0.04 -0.04 7.74 7.75 1x62A1 ALA 12 H -0.01 0.19 0.15 -0.55 8.40 8.18 1x62A1 ALA 12 HA -0.00 0.06 0.62 -0.75 4.34 4.26 1x62A1 ALA 12 HB3 -0.01 0.05 -0.07 -0.04 1.41 1.35 1x62A1 GLN 13 H -0.00 0.11 0.08 -0.55 8.47 8.11 1x62A1 GLN 13 HA -0.01 -0.03 0.39 -0.75 4.36 3.96 1x62A1 GLN 13 HB2 0.00 -0.00 0.09 -0.04 2.15 2.19 1x62A1 GLN 13 HB3 -0.00 0.10 0.00 -0.04 2.02 2.08 1x62A1 GLN 13 HG2 -0.00 -0.00 0.04 -0.04 2.40 2.40 1x62A1 GLN 13 HG3 0.00 -0.03 0.07 -0.04 2.39 2.38 1x62A1 GLN 13 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 1x62A1 GLN 13 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1x62A1 LYS 14 H -0.02 0.03 0.19 -0.55 8.42 8.07 1x62A1 LYS 14 HA -0.04 0.05 0.43 -0.75 4.32 4.01 1x62A1 LYS 14 HB2 -0.03 -0.01 0.16 -0.04 1.87 1.95 1x62A1 LYS 14 HB3 -0.05 -0.02 0.06 -0.04 1.79 1.75 1x62A1 LYS 14 HG2 -0.06 -0.01 -0.04 -0.04 1.46 1.30 1x62A1 LYS 14 HG3 -0.08 0.04 -0.08 -0.04 1.46 1.31 1x62A1 LYS 14 HD2 -0.05 0.01 0.06 -0.04 1.69 1.68 1x62A1 LYS 14 HD3 -0.03 -0.01 0.05 -0.04 1.68 1.64 1x62A1 LYS 14 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.89 1x62A1 LYS 14 HE3 -0.06 0.02 0.01 -0.04 2.99 2.91 1x62A1 LEU 15 H -0.07 0.14 0.21 -0.55 8.37 8.10 1x62A1 LEU 15 HA -0.12 0.22 0.89 -0.75 4.35 4.59 1x62A1 LEU 15 HB2 -0.07 -0.17 0.03 -0.04 1.64 1.39 1x62A1 LEU 15 HB3 -0.10 0.30 0.03 -0.04 1.64 1.83 1x62A1 LEU 15 HG -0.03 0.24 -0.32 -0.04 1.64 1.49 1x62A1 LEU 15 HD13 -0.01 -0.04 -0.11 -0.04 0.93 0.73 1x62A1 LEU 15 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 1x62A1 PRO 16 HA -0.40 0.09 0.38 -0.51 4.44 4.00 1x62A1 PRO 16 HB2 -0.50 -0.04 -0.02 -0.04 2.28 1.68 1x62A1 PRO 16 HB3 -1.09 0.07 0.00 -0.04 2.02 0.96 1x62A1 PRO 16 HG2 -0.86 -0.03 0.01 -0.04 2.03 1.10 1x62A1 PRO 16 HG3 -0.78 0.06 -0.01 -0.04 2.03 1.26 1x62A1 PRO 16 HD2 -0.27 0.18 0.12 -0.04 3.68 3.66 1x62A1 PRO 16 HD3 -0.26 0.18 0.09 -0.04 3.65 3.62 1x62A1 MET 17 H -0.17 0.29 0.25 -0.55 8.47 8.29 1x62A1 MET 17 HA -0.13 -0.02 0.20 -0.75 4.52 3.81 1x62A1 MET 17 HB2 -0.05 -0.07 -0.33 -0.04 2.15 1.66 1x62A1 MET 17 HB3 -0.08 0.03 0.01 -0.04 2.03 1.95 1x62A1 MET 17 HG2 -0.08 -0.08 0.07 -0.04 2.63 2.49 1x62A1 MET 17 HG3 -0.05 0.15 -0.17 -0.04 2.56 2.44 1x62A1 MET 17 HE3 -0.03 -0.00 -0.07 -0.04 2.10 1.96 1x62A1 CYS 18 H -0.19 0.48 0.23 -0.55 8.50 8.47 1x62A1 CYS 18 HA -0.16 0.15 0.29 -0.75 4.58 4.10 1x62A1 CYS 18 HB2 -0.60 0.10 0.17 -0.04 2.97 2.60 1x62A1 CYS 18 HB3 0.05 -0.19 0.18 -0.04 2.97 2.97 1x62A1 ASP 19 H -0.02 0.01 0.35 -0.55 8.40 8.19 1x62A1 ASP 19 HA -0.01 0.27 0.77 -0.75 4.63 4.90 1x62A1 ASP 19 HB2 0.00 0.05 0.10 -0.04 2.71 2.82 1x62A1 ASP 19 HB3 -0.00 -0.11 0.14 -0.04 2.70 2.69 1x62A1 LYS 20 H 0.02 -0.10 0.14 -0.55 8.42 7.92 1x62A1 LYS 20 HA 0.00 0.15 0.38 -0.75 4.32 4.10 1x62A1 LYS 20 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 1x62A1 LYS 20 HB3 0.05 -0.21 0.15 -0.04 1.79 1.74 1x62A1 LYS 20 HG2 0.02 -0.01 -0.10 -0.04 1.46 1.33 1x62A1 LYS 20 HG3 -0.00 0.06 0.04 -0.04 1.46 1.52 1x62A1 LYS 20 HD2 -0.02 0.06 0.01 -0.04 1.69 1.70 1x62A1 LYS 20 HD3 0.02 -0.14 0.08 -0.04 1.68 1.60 1x62A1 LYS 20 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 1x62A1 LYS 20 HE3 -0.01 0.17 -0.03 -0.04 2.99 3.08 1x62A1 CYS 21 H 0.07 -0.16 -0.13 -0.55 8.50 7.72 1x62A1 CYS 21 HA 0.03 0.23 0.66 -0.75 4.58 4.75 1x62A1 CYS 21 HB2 0.04 0.09 -0.12 -0.04 2.97 2.94 1x62A1 CYS 21 HB3 0.04 0.04 0.00 -0.04 2.97 3.01 1x62A1 GLY 22 H 0.05 -0.23 -0.18 -0.55 8.43 7.53 1x62A1 GLY 22 HA2 0.00 0.39 0.19 -0.51 4.01 4.08 1x62A1 GLY 22 HA3 0.01 0.25 0.82 -0.51 4.01 4.58 1x62A1 THR 23 H 0.05 -0.02 0.12 -0.55 8.28 7.89 1x62A1 THR 23 HA 0.02 0.22 0.79 -0.75 4.39 4.66 1x62A1 THR 23 HB 0.06 0.08 -0.02 -0.04 4.32 4.41 1x62A1 THR 23 HG23 0.03 0.10 -0.29 -0.04 1.22 1.02 1x62A1 GLY 24 H 0.00 0.18 0.09 -0.55 8.43 8.16 1x62A1 GLY 24 HA2 -0.07 -0.02 0.25 -0.51 4.01 3.66 1x62A1 GLY 24 HA3 -0.02 0.09 0.28 -0.51 4.01 3.85 1x62A1 ILE 25 H -0.15 0.11 -0.26 -0.55 8.25 7.39 1x62A1 ILE 25 HA 0.15 0.05 0.53 -0.75 4.18 4.16 1x62A1 ILE 25 HB -0.37 0.06 -0.05 -0.04 1.89 1.49 1x62A1 ILE 25 HG12 -1.41 -0.15 -0.01 -0.04 1.49 -0.12 1x62A1 ILE 25 HG13 -0.41 -0.06 0.18 -0.04 1.21 0.88 1x62A1 ILE 25 HG23 0.06 -0.04 -0.14 -0.04 0.93 0.77 1x62A1 ILE 25 HD13 -0.41 -0.03 -0.37 -0.04 0.88 0.03 1x62A1 VAL 26 H 0.17 0.19 0.09 -0.55 8.24 8.14 1x62A1 VAL 26 HA 0.09 0.12 0.68 -0.75 4.13 4.26 1x62A1 VAL 26 HB 0.05 0.11 -0.20 -0.04 2.12 2.04 1x62A1 VAL 26 HG13 0.08 -0.01 -0.00 -0.04 0.97 0.99 1x62A1 VAL 26 HG23 0.05 0.00 -0.12 -0.04 0.95 0.84 1x62A1 GLY 27 H 0.15 0.15 0.08 -0.55 8.43 8.27 1x62A1 GLY 27 HA2 0.07 0.02 0.32 -0.51 4.01 3.91 1x62A1 GLY 27 HA3 0.08 0.08 0.67 -0.51 4.01 4.33 1x62A1 VAL 28 H 0.04 0.10 0.20 -0.55 8.24 8.02 1x62A1 VAL 28 HA -0.20 0.06 0.50 -0.75 4.13 3.73 1x62A1 VAL 28 HB -0.04 0.00 0.14 -0.04 2.12 2.18 1x62A1 VAL 28 HG13 0.03 -0.01 0.09 -0.04 0.97 1.05 1x62A1 VAL 28 HG23 -0.05 -0.00 -0.04 -0.04 0.95 0.81 1x62A1 PHE 29 H -0.43 0.26 0.26 -0.55 8.34 7.88 1x62A1 PHE 29 HA 0.03 -0.03 0.49 -0.75 4.62 4.36 1x62A1 PHE 29 HB2 -0.02 0.19 0.11 -0.04 3.15 3.39 1x62A1 PHE 29 HB3 0.02 0.10 -0.22 -0.04 3.06 2.93 1x62A1 PHE 29 HD2 0.00 0.02 -0.54 -0.04 7.28 6.72 1x62A1 PHE 29 HE2 0.04 -0.02 -0.07 -0.04 7.38 7.29 1x62A1 PHE 29 HZ 0.04 0.00 -0.04 -0.04 7.32 7.28 1x62A1 VAL 30 H 0.20 0.39 -0.02 -0.55 8.24 8.25 1x62A1 VAL 30 HA -0.06 0.18 0.90 -0.75 4.13 4.40 1x62A1 VAL 30 HB -0.16 -0.05 0.00 -0.04 2.12 1.88 1x62A1 VAL 30 HG13 -0.81 0.01 -0.18 -0.04 0.97 -0.05 1x62A1 VAL 30 HG23 -0.07 -0.04 -0.18 -0.04 0.95 0.62 1x62A1 LYS 31 H 0.07 0.21 0.08 -0.55 8.42 8.22 1x62A1 LYS 31 HA -0.12 -0.01 0.64 -0.75 4.32 4.08 1x62A1 LYS 31 HB2 0.34 -0.03 0.07 -0.04 1.87 2.20 1x62A1 LYS 31 HB3 0.01 -0.01 0.10 -0.04 1.79 1.84 1x62A1 LYS 31 HG2 -0.85 0.01 0.02 -0.04 1.46 0.59 1x62A1 LYS 31 HG3 0.12 -0.05 -0.03 -0.04 1.46 1.46 1x62A1 LYS 31 HD2 -0.04 -0.12 -0.11 -0.04 1.69 1.38 1x62A1 LYS 31 HD3 -0.17 0.11 -0.51 -0.04 1.68 1.07 1x62A1 LYS 31 HE2 -0.11 0.34 -0.06 -0.04 2.99 3.12 1x62A1 LYS 31 HE3 -0.61 -0.07 -0.16 -0.04 2.99 2.11 1x62A1 LEU 32 H -0.28 0.37 0.35 -0.55 8.37 8.25 1x62A1 LEU 32 HA -0.01 0.12 0.63 -0.75 4.35 4.33 1x62A1 LEU 32 HB2 -0.05 -0.02 -0.22 -0.04 1.64 1.31 1x62A1 LEU 32 HB3 0.09 -0.12 0.02 -0.04 1.64 1.58 1x62A1 LEU 32 HG -0.10 0.08 -0.22 -0.04 1.64 1.36 1x62A1 LEU 32 HD13 -0.06 -0.02 -0.23 -0.04 0.93 0.58 1x62A1 LEU 32 HD23 -0.17 0.00 -0.13 -0.04 0.89 0.55 1x62A1 ARG 33 H 0.18 0.10 0.10 -0.55 8.46 8.28 1x62A1 ARG 33 HA 0.04 0.08 0.33 -0.75 4.34 4.05 1x62A1 ARG 33 HB2 0.27 0.00 0.16 -0.04 1.90 2.29 1x62A1 ARG 33 HB3 0.10 -0.15 0.13 -0.04 1.80 1.84 1x62A1 ARG 33 HG2 0.03 0.06 -0.04 -0.04 1.67 1.68 1x62A1 ARG 33 HG3 0.08 0.01 0.05 -0.04 1.67 1.76 1x62A1 ARG 33 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 1x62A1 ARG 33 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.11 1x62A1 ASP 34 H 0.05 -0.03 -0.07 -0.55 8.40 7.80 1x62A1 ASP 34 HA 0.01 0.27 0.89 -0.75 4.63 5.06 1x62A1 ASP 34 HB2 -0.01 -0.05 -0.01 -0.04 2.71 2.60 1x62A1 ASP 34 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 1x62A1 ARG 35 H 0.01 -0.13 -0.28 -0.55 8.46 7.51 1x62A1 ARG 35 HA 0.12 0.28 0.86 -0.75 4.34 4.84 1x62A1 ARG 35 HB2 0.05 -0.09 -0.06 -0.04 1.90 1.76 1x62A1 ARG 35 HB3 0.04 0.02 0.07 -0.04 1.80 1.90 1x62A1 ARG 35 HG2 0.04 -0.12 -0.31 -0.04 1.67 1.24 1x62A1 ARG 35 HG3 0.06 0.03 -0.08 -0.04 1.67 1.63 1x62A1 ARG 35 HD2 0.05 0.12 0.01 -0.04 3.22 3.36 1x62A1 ARG 35 HD3 0.02 0.00 -0.07 -0.04 3.22 3.14 1x62A1 HIS 36 H 0.10 0.28 0.13 -0.55 8.41 8.37 1x62A1 HIS 36 HA -0.06 0.03 0.93 -0.75 4.63 4.78 1x62A1 HIS 36 HB2 -0.17 0.07 -0.16 -0.04 3.26 2.96 1x62A1 HIS 36 HB3 -0.29 0.05 -0.09 -0.04 3.20 2.83 1x62A1 HIS 36 HD2 -0.27 -0.02 -0.07 -0.04 6.97 6.58 1x62A1 HIS 36 HE1 -0.03 0.05 -0.20 -0.04 7.75 7.53 1x62A1 ARG 37 H -0.01 0.53 0.21 -0.55 8.46 8.64 1x62A1 ARG 37 HA -0.07 -0.08 0.82 -0.75 4.34 4.25 1x62A1 ARG 37 HB2 0.01 0.14 -0.05 -0.04 1.90 1.96 1x62A1 ARG 37 HB3 0.07 -0.02 0.06 -0.04 1.80 1.87 1x62A1 ARG 37 HG2 -0.00 -0.39 0.27 -0.04 1.67 1.51 1x62A1 ARG 37 HG3 -0.01 0.09 -0.21 -0.04 1.67 1.49 1x62A1 ARG 37 HD2 0.03 0.10 -0.13 -0.04 3.22 3.19 1x62A1 ARG 37 HD3 0.05 -0.06 -0.13 -0.04 3.22 3.03 1x62A1 HIS 38 H 0.07 0.02 0.24 -0.55 8.41 8.20 1x62A1 HIS 38 HA 0.11 0.30 0.68 -0.75 4.63 4.95 1x62A1 HIS 38 HB2 0.05 -0.08 0.24 -0.04 3.26 3.43 1x62A1 HIS 38 HB3 0.06 -0.03 0.19 -0.04 3.20 3.38 1x62A1 HIS 38 HD2 0.07 0.13 0.11 -0.04 6.97 7.24 1x62A1 HIS 38 HE1 -0.00 0.04 -0.02 -0.04 7.75 7.73 1x62A1 PRO 39 HA 0.11 0.11 0.35 -0.51 4.44 4.49 1x62A1 PRO 39 HB2 0.07 0.05 -0.02 -0.04 2.28 2.34 1x62A1 PRO 39 HB3 0.07 0.03 -0.09 -0.04 2.02 1.99 1x62A1 PRO 39 HG2 0.10 0.01 0.03 -0.04 2.03 2.12 1x62A1 PRO 39 HG3 0.12 0.26 0.01 -0.04 2.03 2.38 1x62A1 PRO 39 HD2 0.31 0.05 0.30 -0.04 3.68 4.29 1x62A1 PRO 39 HD3 0.28 0.34 0.39 -0.04 3.65 4.61 1x62A1 GLU 40 H 0.15 -0.06 -0.39 -0.55 8.60 7.75 1x62A1 GLU 40 HA 0.07 0.25 0.86 -0.75 4.29 4.72 1x62A1 GLU 40 HB2 0.03 0.08 0.03 -0.04 2.09 2.18 1x62A1 GLU 40 HB3 0.03 0.04 -0.04 -0.04 1.99 1.99 1x62A1 GLU 40 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.30 1x62A1 GLU 40 HG3 0.04 -0.04 -0.10 -0.04 2.34 2.20 1x62A1 CYS 41 H 0.15 -0.12 -0.10 -0.55 8.50 7.89 1x62A1 CYS 41 HA 0.06 0.25 0.54 -0.75 4.58 4.66 1x62A1 CYS 41 HB2 0.15 -0.18 0.20 -0.04 2.97 3.10 1x62A1 CYS 41 HB3 0.08 0.07 0.11 -0.04 2.97 3.18 1x62A1 TYR 42 H 0.20 0.27 -0.21 -0.55 8.29 8.00 1x62A1 TYR 42 HA -0.03 0.01 0.21 -0.75 4.56 4.00 1x62A1 TYR 42 HB2 0.03 0.10 -0.00 -0.04 3.06 3.14 1x62A1 TYR 42 HB3 0.03 -0.02 -0.19 -0.04 2.98 2.76 1x62A1 TYR 42 HD2 -0.02 -0.02 -0.15 -0.04 7.15 6.92 1x62A1 TYR 42 HE2 0.05 0.08 -0.38 -0.04 6.85 6.56 1x62A1 VAL 43 H 0.04 0.01 -1.24 -0.55 8.24 6.50 1x62A1 VAL 43 HA -0.14 -0.07 0.30 -0.75 4.13 3.46 1x62A1 VAL 43 HB -0.02 -0.22 -0.53 -0.04 2.12 1.30 1x62A1 VAL 43 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.71 1x62A1 VAL 43 HG23 -0.00 0.09 -0.10 -0.04 0.95 0.90 1x62A1 CYS 44 H -0.07 0.22 0.24 -0.55 8.50 8.35 1x62A1 CYS 44 HA -0.08 0.12 0.33 -0.75 4.58 4.20 1x62A1 CYS 44 HB2 0.03 0.10 0.23 -0.04 2.97 3.29 1x62A1 CYS 44 HB3 0.05 -0.41 0.25 -0.04 2.97 2.82 1x62A1 THR 45 H -0.08 0.14 0.33 -0.55 8.28 8.12 1x62A1 THR 45 HA -0.04 0.25 0.63 -0.75 4.39 4.48 1x62A1 THR 45 HB -0.22 -0.07 0.18 -0.04 4.32 4.17 1x62A1 THR 45 HG23 0.00 0.01 -0.00 -0.04 1.22 1.19 1x62A1 ASP 46 H 0.16 -0.14 0.09 -0.55 8.40 7.96 1x62A1 ASP 46 HA -0.04 0.20 0.46 -0.75 4.63 4.49 1x62A1 ASP 46 HB2 -0.28 0.01 0.13 -0.04 2.71 2.53 1x62A1 ASP 46 HB3 -0.43 -0.26 0.19 -0.04 2.70 2.16 1x62A1 CYS 47 H 0.10 -0.18 -0.02 -0.55 8.50 7.85 1x62A1 CYS 47 HA 0.06 0.27 0.71 -0.75 4.58 4.87 1x62A1 CYS 47 HB2 0.08 0.08 -0.08 -0.04 2.97 3.01 1x62A1 CYS 47 HB3 0.20 0.07 0.02 -0.04 2.97 3.22 1x62A1 GLY 48 H 0.06 -0.27 0.03 -0.55 8.43 7.70 1x62A1 GLY 48 HA2 0.00 0.38 0.17 -0.51 4.01 4.06 1x62A1 GLY 48 HA3 0.01 0.31 0.89 -0.51 4.01 4.71 1x62A1 THR 49 H 0.01 -0.13 0.23 -0.55 8.28 7.84 1x62A1 THR 49 HA 0.00 0.28 0.85 -0.75 4.39 4.77 1x62A1 THR 49 HB 0.01 0.04 0.03 -0.04 4.32 4.36 1x62A1 THR 49 HG23 -0.01 -0.04 -0.01 -0.04 1.22 1.13 1x62A1 ASN 50 H -0.00 0.21 0.15 -0.55 8.53 8.35 1x62A1 ASN 50 HA -0.01 0.09 0.39 -0.75 4.76 4.48 1x62A1 ASN 50 HB2 0.02 0.01 0.24 -0.04 2.88 3.10 1x62A1 ASN 50 HB3 0.04 -0.05 0.09 -0.04 2.79 2.83 1x62A1 ASN 50 HD21 0.05 -0.03 0.03 -0.04 7.03 7.04 1x62A1 ASN 50 HD22 0.03 0.08 0.04 -0.04 7.74 7.85 1x62A1 LEU 51 H -0.21 0.29 0.09 -0.55 8.37 7.99 1x62A1 LEU 51 HA -0.08 0.04 0.51 -0.75 4.35 4.07 1x62A1 LEU 51 HB2 -1.30 0.12 -0.16 -0.04 1.64 0.26 1x62A1 LEU 51 HB3 -0.27 0.08 -0.26 -0.04 1.64 1.14 1x62A1 LEU 51 HG -0.26 0.08 0.09 -0.04 1.64 1.50 1x62A1 LEU 51 HD13 -0.29 0.02 -0.24 -0.04 0.93 0.38 1x62A1 LEU 51 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 1x62A1 LYS 52 H 0.08 -0.00 -0.74 -0.55 8.42 7.20 1x62A1 LYS 52 HA 0.38 0.10 0.27 -0.75 4.32 4.31 1x62A1 LYS 52 HB2 0.14 -0.01 0.03 -0.04 1.87 1.99 1x62A1 LYS 52 HB3 0.08 -0.06 0.03 -0.04 1.79 1.80 1x62A1 LYS 52 HG2 0.06 0.04 -0.17 -0.04 1.46 1.35 1x62A1 LYS 52 HG3 0.09 0.02 -0.00 -0.04 1.46 1.52 1x62A1 LYS 52 HD2 0.03 0.02 -0.02 -0.04 1.69 1.69 1x62A1 LYS 52 HD3 0.07 -0.00 -0.00 -0.04 1.68 1.70 1x62A1 LYS 52 HE2 0.04 -0.05 -0.03 -0.04 2.99 2.91 1x62A1 LYS 52 HE3 0.03 0.03 -0.04 -0.04 2.99 2.97 1x62A1 GLN 53 H 0.07 0.03 -0.14 -0.55 8.47 7.88 1x62A1 GLN 53 HA 0.05 0.23 0.70 -0.75 4.36 4.58 1x62A1 GLN 53 HB2 0.03 -0.07 0.09 -0.04 2.15 2.16 1x62A1 GLN 53 HB3 0.03 0.06 -0.02 -0.04 2.02 2.05 1x62A1 GLN 53 HG2 0.04 -0.10 -0.10 -0.04 2.40 2.20 1x62A1 GLN 53 HG3 0.02 0.01 -0.00 -0.04 2.39 2.38 1x62A1 GLN 53 HE21 0.03 -0.04 -0.20 -0.04 6.97 6.72 1x62A1 GLN 53 HE22 0.02 0.02 -0.04 -0.04 7.69 7.65 1x62A1 LYS 54 H 0.03 0.01 -0.02 -0.55 8.42 7.89 1x62A1 LYS 54 HA 0.03 0.05 0.37 -0.75 4.32 4.02 1x62A1 LYS 54 HB2 0.01 -0.04 0.14 -0.04 1.87 1.94 1x62A1 LYS 54 HB3 0.02 -0.06 0.05 -0.04 1.79 1.77 1x62A1 LYS 54 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 1x62A1 LYS 54 HG3 0.01 -0.03 0.12 -0.04 1.46 1.52 1x62A1 LYS 54 HD2 -0.01 0.10 -0.04 -0.04 1.69 1.71 1x62A1 LYS 54 HD3 -0.01 -0.10 -0.00 -0.04 1.68 1.53 1x62A1 LYS 54 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 1x62A1 LYS 54 HE3 -0.01 0.02 0.01 -0.04 2.99 2.98 1x62A1 GLY 55 H 0.05 0.03 -0.24 -0.55 8.43 7.72 1x62A1 GLY 55 HA2 0.12 0.13 0.27 -0.51 4.01 4.03 1x62A1 GLY 55 HA3 0.05 0.21 0.84 -0.51 4.01 4.61 1x62A1 HIS 56 H -0.05 0.21 0.18 -0.55 8.41 8.20 1x62A1 HIS 56 HA 0.03 0.21 1.01 -0.75 4.63 5.12 1x62A1 HIS 56 HB2 -0.13 -0.02 0.08 -0.04 3.26 3.14 1x62A1 HIS 56 HB3 -0.06 0.01 -0.06 -0.04 3.20 3.05 1x62A1 HIS 56 HD2 -0.54 0.24 -0.45 -0.04 6.97 6.17 1x62A1 HIS 56 HE1 -0.09 -0.07 -0.02 -0.04 7.75 7.52 1x62A1 PHE 57 H 0.30 0.20 0.34 -0.55 8.34 8.63 1x62A1 PHE 57 HA -0.13 0.25 0.95 -0.75 4.62 4.94 1x62A1 PHE 57 HB2 0.09 -0.06 -0.02 -0.04 3.15 3.11 1x62A1 PHE 57 HB3 0.09 0.05 -0.06 -0.04 3.06 3.10 1x62A1 PHE 57 HD2 0.01 -0.02 -0.26 -0.04 7.28 6.97 1x62A1 PHE 57 HE2 -0.00 0.05 -0.06 -0.04 7.38 7.33 1x62A1 PHE 57 HZ -0.00 0.04 -0.02 -0.04 7.32 7.30 1x62A1 PHE 58 H 0.23 0.19 0.13 -0.55 8.34 8.33 1x62A1 PHE 58 HA 0.19 0.41 1.03 -0.75 4.62 5.50 1x62A1 PHE 58 HB2 0.07 0.00 0.18 -0.04 3.15 3.36 1x62A1 PHE 58 HB3 0.09 -0.03 0.02 -0.04 3.06 3.11 1x62A1 PHE 58 HD2 0.06 0.04 -0.02 -0.04 7.28 7.32 1x62A1 PHE 58 HE2 0.06 0.01 -0.07 -0.04 7.38 7.33 1x62A1 PHE 58 HZ 0.13 -0.14 -0.03 -0.04 7.32 7.25 1x62A1 VAL 59 H 0.35 0.57 0.08 -0.55 8.24 8.69 1x62A1 VAL 59 HA 0.20 0.16 0.80 -0.75 4.13 4.54 1x62A1 VAL 59 HB 0.38 -0.05 -0.08 -0.04 2.12 2.33 1x62A1 VAL 59 HG13 0.06 0.01 -0.18 -0.04 0.97 0.82 1x62A1 VAL 59 HG23 0.21 0.03 -0.42 -0.04 0.95 0.73 1x62A1 GLU 60 H 0.13 0.21 0.07 -0.55 8.60 8.46 1x62A1 GLU 60 HA 0.08 0.06 0.30 -0.75 4.29 3.98 1x62A1 GLU 60 HB2 0.15 0.18 -0.02 -0.04 2.09 2.35 1x62A1 GLU 60 HB3 0.08 0.04 0.16 -0.04 1.99 2.23 1x62A1 GLU 60 HG2 0.05 0.03 -0.01 -0.04 2.34 2.38 1x62A1 GLU 60 HG3 0.07 -0.10 -0.25 -0.04 2.34 2.03 1x62A1 ASP 61 H 0.13 0.02 -0.21 -0.55 8.40 7.78 1x62A1 ASP 61 HA 0.10 -0.02 0.22 -0.75 4.63 4.17 1x62A1 ASP 61 HB2 0.04 -0.07 -0.17 -0.04 2.71 2.47 1x62A1 ASP 61 HB3 0.06 0.25 0.12 -0.04 2.70 3.08 1x62A1 GLN 62 H 0.21 -0.03 -0.48 -0.55 8.47 7.63 1x62A1 GLN 62 HA -0.01 0.20 0.80 -0.75 4.36 4.59 1x62A1 GLN 62 HB2 0.29 0.32 -0.02 -0.04 2.15 2.70 1x62A1 GLN 62 HB3 -0.42 -0.12 0.06 -0.04 2.02 1.50 1x62A1 GLN 62 HG2 0.08 0.17 -0.33 -0.04 2.40 2.29 1x62A1 GLN 62 HG3 0.15 -0.04 -0.04 -0.04 2.39 2.42 1x62A1 GLN 62 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.91 1x62A1 GLN 62 HE22 -0.05 0.01 0.04 -0.04 7.69 7.66 1x62A1 ILE 63 H -0.47 0.23 0.17 -0.55 8.25 7.63 1x62A1 ILE 63 HA -0.11 0.53 1.12 -0.75 4.18 4.96 1x62A1 ILE 63 HB -0.23 -0.02 0.03 -0.04 1.89 1.63 1x62A1 ILE 63 HG12 -0.20 -0.02 0.03 -0.04 1.49 1.26 1x62A1 ILE 63 HG13 -0.30 -0.08 0.10 -0.04 1.21 0.90 1x62A1 ILE 63 HG23 -0.40 0.03 -0.18 -0.04 0.93 0.33 1x62A1 ILE 63 HD13 -0.14 0.05 -0.11 -0.04 0.88 0.64 1x62A1 TYR 64 H 0.12 0.26 0.30 -0.55 8.29 8.41 1x62A1 TYR 64 HA 0.01 -0.03 0.85 -0.75 4.56 4.63 1x62A1 TYR 64 HB2 0.04 0.02 -0.09 -0.04 3.06 2.99 1x62A1 TYR 64 HB3 0.04 -0.13 0.16 -0.04 2.98 3.01 1x62A1 TYR 64 HD2 0.01 -0.17 -0.10 -0.04 7.15 6.85 1x62A1 TYR 64 HE2 0.00 0.18 -0.11 -0.04 6.85 6.89 1x62A1 CYS 65 H 0.20 0.05 0.27 -0.55 8.50 8.47 1x62A1 CYS 65 HA 0.05 0.39 0.76 -0.75 4.58 5.03 1x62A1 CYS 65 HB2 -0.01 0.09 0.11 -0.04 2.97 3.11 1x62A1 CYS 65 HB3 0.03 0.06 0.17 -0.04 2.97 3.18 1x62A1 GLU 66 H -0.03 0.38 0.12 -0.55 8.60 8.52 1x62A1 GLU 66 HA -0.91 0.04 0.27 -0.75 4.29 2.93 1x62A1 GLU 66 HB2 -0.04 0.13 0.08 -0.04 2.09 2.22 1x62A1 GLU 66 HB3 -0.08 -0.03 0.05 -0.04 1.99 1.89 1x62A1 GLU 66 HG2 -0.14 0.01 -0.24 -0.04 2.34 1.92 1x62A1 GLU 66 HG3 -0.30 -0.01 0.03 -0.04 2.34 2.02 1x62A1 LYS 67 H -0.12 -0.05 -0.66 -0.55 8.42 7.04 1x62A1 LYS 67 HA -0.14 0.14 0.39 -0.75 4.32 3.96 1x62A1 LYS 67 HB2 -0.12 0.03 0.05 -0.04 1.87 1.79 1x62A1 LYS 67 HB3 -0.19 -0.15 0.07 -0.04 1.79 1.49 1x62A1 LYS 67 HG2 -0.31 0.05 -0.27 -0.04 1.46 0.89 1x62A1 LYS 67 HG3 -0.15 0.05 0.01 -0.04 1.46 1.32 1x62A1 LYS 67 HD2 -0.15 -0.00 -0.01 -0.04 1.69 1.48 1x62A1 LYS 67 HD3 -0.39 -0.08 -0.04 -0.04 1.68 1.14 1x62A1 LYS 67 HE2 -0.16 0.00 -0.03 -0.04 2.99 2.77 1x62A1 LYS 67 HE3 -0.23 0.03 -0.05 -0.04 2.99 2.70 1x62A1 HIS 68 H -0.06 0.12 0.06 -0.55 8.41 7.98 1x62A1 HIS 68 HA -0.09 0.20 0.61 -0.75 4.63 4.59 1x62A1 HIS 68 HB2 0.01 -0.22 0.25 -0.04 3.26 3.26 1x62A1 HIS 68 HB3 -0.10 0.07 -0.01 -0.04 3.20 3.11 1x62A1 HIS 68 HD2 -0.06 0.10 0.01 -0.04 6.97 6.97 1x62A1 HIS 68 HE1 0.00 0.04 -0.04 -0.04 7.75 7.70 1x62A1 ALA 69 H -0.00 0.46 -0.14 -0.55 8.40 8.18 1x62A1 ALA 69 HA -0.04 0.03 0.21 -0.75 4.34 3.78 1x62A1 ALA 69 HB3 -0.22 0.01 -0.27 -0.04 1.41 0.89 1x62A1 ARG 70 H -0.28 0.39 -0.28 -0.55 8.46 7.73 1x62A1 ARG 70 HA -0.10 -0.02 0.29 -0.75 4.34 3.76 1x62A1 ARG 70 HB2 -0.09 -0.03 0.03 -0.04 1.90 1.77 1x62A1 ARG 70 HB3 -0.21 0.06 0.14 -0.04 1.80 1.74 1x62A1 ARG 70 HG2 -0.13 0.17 0.03 -0.04 1.67 1.70 1x62A1 ARG 70 HG3 -0.08 0.05 -0.20 -0.04 1.67 1.40 1x62A1 ARG 70 HD2 -0.10 -0.06 -0.01 -0.04 3.22 3.01 1x62A1 ARG 70 HD3 -0.09 -0.04 0.05 -0.04 3.22 3.10 1x62A1 GLU 71 H -0.08 0.17 -0.48 -0.55 8.60 7.67 1x62A1 GLU 71 HA -0.04 0.10 0.46 -0.75 4.29 4.05 1x62A1 GLU 71 HB2 -0.01 0.08 0.17 -0.04 2.09 2.29 1x62A1 GLU 71 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.96 1x62A1 GLU 71 HG2 -0.06 0.07 0.16 -0.04 2.34 2.46 1x62A1 GLU 71 HG3 -0.03 -0.10 0.13 -0.04 2.34 2.29 1x62A1 ARG 72 H -0.08 0.37 -0.19 -0.55 8.46 8.02 1x62A1 ARG 72 HA -0.07 0.07 0.42 -0.75 4.34 4.01 1x62A1 ARG 72 HB2 -0.13 -0.01 0.13 -0.04 1.90 1.85 1x62A1 ARG 72 HB3 -0.11 -0.04 -0.09 -0.04 1.80 1.52 1x62A1 ARG 72 HG2 -0.20 0.02 -0.07 -0.04 1.67 1.38 1x62A1 ARG 72 HG3 -0.24 0.04 -0.10 -0.04 1.67 1.33 1x62A1 ARG 72 HD2 -1.02 -0.14 -0.17 -0.04 3.22 1.85 1x62A1 ARG 72 HD3 -0.49 0.04 -0.12 -0.04 3.22 2.61 1x62A1 VAL 73 H -0.02 0.61 0.06 -0.55 8.24 8.35 1x62A1 VAL 73 HA 0.03 -0.03 0.33 -0.75 4.13 3.71 1x62A1 VAL 73 HB 0.09 -0.10 0.03 -0.04 2.12 2.11 1x62A1 VAL 73 HG13 0.02 0.01 -0.10 -0.04 0.97 0.85 1x62A1 VAL 73 HG23 0.07 -0.02 0.02 -0.04 0.95 0.98 1x62A1 SER 74 H -0.01 0.32 -0.72 -0.55 8.46 7.50 1x62A1 SER 74 HA 0.00 0.06 0.95 -0.75 4.49 4.75 1x62A1 SER 74 HB2 0.00 -0.12 -0.04 -0.04 3.95 3.75 1x62A1 SER 74 HB3 -0.02 0.18 0.16 -0.04 3.93 4.21 1x62A1 GLY 75 H -0.00 0.18 0.13 -0.55 8.43 8.19 1x62A1 GLY 75 HA2 -0.01 -0.11 0.30 -0.51 4.01 3.68 1x62A1 GLY 75 HA3 -0.01 0.27 0.88 -0.51 4.01 4.64 1x62A1 PRO 76 HA -0.00 0.05 0.42 -0.51 4.44 4.39 1x62A1 PRO 76 HB2 -0.01 -0.04 0.01 -0.04 2.28 2.20 1x62A1 PRO 76 HB3 -0.01 0.00 0.10 -0.04 2.02 2.08 1x62A1 PRO 76 HG2 -0.02 0.03 -0.04 -0.04 2.03 1.97 1x62A1 PRO 76 HG3 -0.01 0.00 0.05 -0.04 2.03 2.03 1x62A1 PRO 76 HD2 -0.02 0.29 0.22 -0.04 3.68 4.14 1x62A1 PRO 76 HD3 -0.01 0.06 0.19 -0.04 3.65 3.86 1x62A1 SER 77 H -0.00 0.13 0.07 -0.55 8.46 8.12 1x62A1 SER 77 HA -0.00 0.20 0.79 -0.75 4.49 4.72 1x62A1 SER 77 HB2 0.00 0.08 -0.16 -0.04 3.95 3.84 1x62A1 SER 77 HB3 0.00 -0.06 0.09 -0.04 3.93 3.92 1x62A1 SER 78 H -0.01 0.22 0.02 -0.55 8.46 8.14 1x62A1 SER 78 HA -0.00 0.07 0.63 -0.75 4.49 4.44 1x62A1 SER 78 HB2 -0.00 0.04 0.01 -0.04 3.95 3.95 1x62A1 SER 78 HB3 -0.01 0.01 0.04 -0.04 3.93 3.93 1x62A1 GLY 79 H 0.00 0.18 0.12 -0.55 8.43 8.18 1x62A1 GLY 79 HA2 0.01 0.09 0.11 -0.51 4.01 3.70 1x62A1 GLY 79 HA3 0.00 0.03 0.19 -0.51 4.01 3.73