============================================================================= 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 -12.483 -3.831 -6.840 -99.200 -91.000 HIS 36 0.900 -10.110 -8.397 -4.820 -99.200 -91.000 HIS 38 0.900 -13.186 0.113 0.340 -99.200 -91.000 TYR 42 0.840 -1.942 1.362 -3.032 -99.200 -91.000 HIS 56 0.900 1.292 -3.209 -2.224 -99.200 -91.000 PHE 57 1.000 8.750 -2.007 -1.969 -99.200 -91.000 PHE 58 1.000 1.940 -7.967 -2.090 -99.200 -91.000 TYR 64 0.840 4.041 -3.110 6.430 -99.200 -91.000 HIS 68 0.900 6.855 3.246 7.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x62A10 GLY 1 HA2 0.00 -0.08 0.20 -0.51 4.01 3.62 1x62A10 GLY 1 HA3 0.00 -0.04 0.16 -0.51 4.01 3.63 1x62A10 SER 2 H 0.00 0.17 0.07 -0.55 8.46 8.16 1x62A10 SER 2 HA 0.00 0.11 0.88 -0.75 4.49 4.72 1x62A10 SER 2 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 1x62A10 SER 2 HB3 0.00 0.04 -0.14 -0.04 3.93 3.79 1x62A10 SER 3 H 0.00 0.13 0.12 -0.55 8.46 8.16 1x62A10 SER 3 HA 0.00 0.15 0.65 -0.75 4.49 4.55 1x62A10 SER 3 HB2 0.00 0.04 0.08 -0.04 3.95 4.03 1x62A10 SER 3 HB3 0.00 0.03 0.05 -0.04 3.93 3.97 1x62A10 GLY 4 H 0.00 0.08 0.12 -0.55 8.43 8.09 1x62A10 GLY 4 HA2 0.00 0.13 0.45 -0.51 4.01 4.08 1x62A10 GLY 4 HA3 0.00 0.07 0.35 -0.51 4.01 3.92 1x62A10 SER 5 H 0.00 0.07 0.14 -0.55 8.46 8.13 1x62A10 SER 5 HA 0.00 0.18 0.89 -0.75 4.49 4.81 1x62A10 SER 5 HB2 0.00 0.09 0.05 -0.04 3.95 4.05 1x62A10 SER 5 HB3 0.00 -0.03 0.08 -0.04 3.93 3.93 1x62A10 SER 6 H 0.00 0.27 0.25 -0.55 8.46 8.44 1x62A10 SER 6 HA 0.00 0.12 0.67 -0.75 4.49 4.52 1x62A10 SER 6 HB2 0.00 0.04 -0.33 -0.04 3.95 3.62 1x62A10 SER 6 HB3 0.00 0.01 -0.06 -0.04 3.93 3.83 1x62A10 GLY 7 H -0.00 0.09 0.08 -0.55 8.43 8.05 1x62A10 GLY 7 HA2 -0.00 -0.02 0.41 -0.51 4.01 3.89 1x62A10 GLY 7 HA3 -0.00 0.17 0.66 -0.51 4.01 4.33 1x62A10 SER 8 H -0.00 0.21 0.15 -0.55 8.46 8.26 1x62A10 SER 8 HA -0.00 0.14 0.70 -0.75 4.49 4.57 1x62A10 SER 8 HB2 -0.00 -0.07 -0.04 -0.04 3.95 3.80 1x62A10 SER 8 HB3 -0.00 0.06 -0.08 -0.04 3.93 3.86 1x62A10 ILE 9 H -0.00 0.19 0.13 -0.55 8.25 8.02 1x62A10 ILE 9 HA -0.00 0.16 0.93 -0.75 4.18 4.52 1x62A10 ILE 9 HB -0.00 -0.00 -0.01 -0.04 1.89 1.83 1x62A10 ILE 9 HG12 -0.00 0.13 -0.20 -0.04 1.49 1.38 1x62A10 ILE 9 HG13 -0.00 -0.05 0.11 -0.04 1.21 1.23 1x62A10 ILE 9 HG23 -0.00 -0.00 -0.05 -0.04 0.93 0.84 1x62A10 ILE 9 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 1x62A10 GLY 10 H -0.00 0.14 0.15 -0.55 8.43 8.18 1x62A10 GLY 10 HA2 -0.00 0.13 0.73 -0.51 4.01 4.35 1x62A10 GLY 10 HA3 -0.00 0.03 0.30 -0.51 4.01 3.82 1x62A10 ASN 11 H -0.01 0.21 0.16 -0.55 8.53 8.35 1x62A10 ASN 11 HA -0.00 0.16 0.93 -0.75 4.76 5.09 1x62A10 ASN 11 HB2 -0.01 -0.01 0.05 -0.04 2.88 2.87 1x62A10 ASN 11 HB3 -0.00 0.04 -0.02 -0.04 2.79 2.76 1x62A10 ASN 11 HD21 -0.00 -0.03 0.06 -0.04 7.03 7.02 1x62A10 ASN 11 HD22 -0.00 0.05 -0.06 -0.04 7.74 7.69 1x62A10 ALA 12 H -0.01 0.16 0.10 -0.55 8.40 8.10 1x62A10 ALA 12 HA -0.01 0.04 0.45 -0.75 4.34 4.06 1x62A10 ALA 12 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1x62A10 GLN 13 H -0.02 0.17 0.26 -0.55 8.47 8.34 1x62A10 GLN 13 HA -0.02 0.08 0.75 -0.75 4.36 4.42 1x62A10 GLN 13 HB2 -0.03 -0.01 0.12 -0.04 2.15 2.19 1x62A10 GLN 13 HB3 -0.02 0.08 0.14 -0.04 2.02 2.18 1x62A10 GLN 13 HG2 -0.04 -0.00 -0.03 -0.04 2.40 2.28 1x62A10 GLN 13 HG3 -0.03 0.01 0.08 -0.04 2.39 2.41 1x62A10 GLN 13 HE21 -0.03 0.02 0.21 -0.04 6.97 7.12 1x62A10 GLN 13 HE22 -0.02 -0.00 0.09 -0.04 7.69 7.72 1x62A10 LYS 14 H -0.02 0.18 0.15 -0.55 8.42 8.17 1x62A10 LYS 14 HA -0.03 0.22 0.82 -0.75 4.32 4.57 1x62A10 LYS 14 HB2 -0.02 0.00 0.17 -0.04 1.87 1.99 1x62A10 LYS 14 HB3 -0.02 0.02 -0.01 -0.04 1.79 1.74 1x62A10 LYS 14 HG2 -0.01 0.05 0.05 -0.04 1.46 1.50 1x62A10 LYS 14 HG3 -0.02 0.01 -0.04 -0.04 1.46 1.38 1x62A10 LYS 14 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1x62A10 LYS 14 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1x62A10 LYS 14 HE2 -0.01 0.01 0.00 -0.04 2.99 2.96 1x62A10 LYS 14 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1x62A10 LEU 15 H -0.05 0.08 -0.17 -0.55 8.37 7.68 1x62A10 LEU 15 HA -0.11 0.25 0.80 -0.75 4.35 4.54 1x62A10 LEU 15 HB2 -0.06 -0.18 -0.08 -0.04 1.64 1.28 1x62A10 LEU 15 HB3 -0.09 0.42 -0.02 -0.04 1.64 1.92 1x62A10 LEU 15 HG -0.03 -0.22 -0.44 -0.04 1.64 0.91 1x62A10 LEU 15 HD13 -0.01 0.01 -0.15 -0.04 0.93 0.74 1x62A10 LEU 15 HD23 -0.02 0.09 0.03 -0.04 0.89 0.95 1x62A10 PRO 16 HA -0.23 0.09 0.38 -0.51 4.44 4.16 1x62A10 PRO 16 HB2 -0.57 -0.01 -0.06 -0.04 2.28 1.59 1x62A10 PRO 16 HB3 -0.80 0.07 -0.00 -0.04 2.02 1.25 1x62A10 PRO 16 HG2 -0.70 -0.05 0.03 -0.04 2.03 1.27 1x62A10 PRO 16 HG3 -0.91 0.07 -0.01 -0.04 2.03 1.14 1x62A10 PRO 16 HD2 -0.24 0.23 0.14 -0.04 3.68 3.77 1x62A10 PRO 16 HD3 -0.28 0.17 0.09 -0.04 3.65 3.59 1x62A10 MET 17 H -0.10 0.23 0.20 -0.55 8.47 8.25 1x62A10 MET 17 HA -0.06 -0.12 0.03 -0.75 4.52 3.62 1x62A10 MET 17 HB2 -0.04 0.01 0.11 -0.04 2.15 2.19 1x62A10 MET 17 HB3 -0.02 0.14 -0.16 -0.04 2.03 1.94 1x62A10 MET 17 HG2 -0.02 -0.17 -0.16 -0.04 2.63 2.24 1x62A10 MET 17 HG3 -0.03 0.05 0.03 -0.04 2.56 2.57 1x62A10 MET 17 HE3 0.00 -0.02 -0.00 -0.04 2.10 2.04 1x62A10 CYS 18 H -0.01 0.31 0.04 -0.55 8.50 8.29 1x62A10 CYS 18 HA -0.07 0.14 0.29 -0.75 4.58 4.19 1x62A10 CYS 18 HB2 0.13 0.22 0.21 -0.04 2.97 3.49 1x62A10 CYS 18 HB3 0.12 -0.45 0.17 -0.04 2.97 2.76 1x62A10 ASP 19 H 0.01 0.01 0.29 -0.55 8.40 8.17 1x62A10 ASP 19 HA 0.01 0.27 0.75 -0.75 4.63 4.91 1x62A10 ASP 19 HB2 0.01 0.07 0.10 -0.04 2.71 2.84 1x62A10 ASP 19 HB3 0.00 -0.13 0.18 -0.04 2.70 2.71 1x62A10 LYS 20 H 0.03 -0.04 0.15 -0.55 8.42 8.00 1x62A10 LYS 20 HA 0.00 0.13 0.39 -0.75 4.32 4.09 1x62A10 LYS 20 HB2 0.02 0.13 0.21 -0.04 1.87 2.18 1x62A10 LYS 20 HB3 0.05 -0.29 0.23 -0.04 1.79 1.74 1x62A10 LYS 20 HG2 0.01 0.07 0.02 -0.04 1.46 1.51 1x62A10 LYS 20 HG3 0.01 0.13 0.07 -0.04 1.46 1.63 1x62A10 LYS 20 HD2 0.03 -0.18 0.01 -0.04 1.69 1.51 1x62A10 LYS 20 HD3 0.02 0.07 -0.47 -0.04 1.68 1.27 1x62A10 LYS 20 HE2 0.01 0.06 -0.06 -0.04 2.99 2.96 1x62A10 LYS 20 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 1x62A10 CYS 21 H 0.06 -0.16 -0.11 -0.55 8.50 7.74 1x62A10 CYS 21 HA 0.02 0.23 0.64 -0.75 4.58 4.72 1x62A10 CYS 21 HB2 0.02 0.08 -0.10 -0.04 2.97 2.93 1x62A10 CYS 21 HB3 0.01 0.05 0.03 -0.04 2.97 3.02 1x62A10 GLY 22 H 0.06 -0.23 -0.10 -0.55 8.43 7.61 1x62A10 GLY 22 HA2 0.02 0.41 0.12 -0.51 4.01 4.06 1x62A10 GLY 22 HA3 0.02 0.29 0.86 -0.51 4.01 4.67 1x62A10 THR 23 H 0.09 -0.06 0.14 -0.55 8.28 7.90 1x62A10 THR 23 HA 0.03 0.25 0.91 -0.75 4.39 4.83 1x62A10 THR 23 HB 0.05 0.10 -0.05 -0.04 4.32 4.37 1x62A10 THR 23 HG23 0.01 0.01 -0.29 -0.04 1.22 0.91 1x62A10 GLY 24 H 0.02 0.19 0.06 -0.55 8.43 8.16 1x62A10 GLY 24 HA2 -0.04 -0.00 0.06 -0.51 4.01 3.52 1x62A10 GLY 24 HA3 -0.01 0.05 0.24 -0.51 4.01 3.78 1x62A10 ILE 25 H -0.13 0.30 -0.05 -0.55 8.25 7.81 1x62A10 ILE 25 HA 0.07 -0.01 0.41 -0.75 4.18 3.90 1x62A10 ILE 25 HB -0.42 0.04 0.00 -0.04 1.89 1.47 1x62A10 ILE 25 HG12 -1.32 -0.18 -0.04 -0.04 1.49 -0.09 1x62A10 ILE 25 HG13 -0.32 0.04 0.17 -0.04 1.21 1.06 1x62A10 ILE 25 HG23 -0.15 -0.05 -0.16 -0.04 0.93 0.53 1x62A10 ILE 25 HD13 -0.37 0.01 -0.30 -0.04 0.88 0.17 1x62A10 VAL 26 H 0.15 0.17 0.11 -0.55 8.24 8.12 1x62A10 VAL 26 HA 0.06 0.13 0.77 -0.75 4.13 4.34 1x62A10 VAL 26 HB 0.05 0.10 -0.18 -0.04 2.12 2.05 1x62A10 VAL 26 HG13 0.09 -0.02 0.04 -0.04 0.97 1.03 1x62A10 VAL 26 HG23 0.04 -0.02 -0.05 -0.04 0.95 0.89 1x62A10 GLY 27 H 0.12 0.15 0.08 -0.55 8.43 8.24 1x62A10 GLY 27 HA2 0.06 0.02 0.32 -0.51 4.01 3.90 1x62A10 GLY 27 HA3 0.07 0.06 0.63 -0.51 4.01 4.26 1x62A10 VAL 28 H 0.04 0.09 0.20 -0.55 8.24 8.02 1x62A10 VAL 28 HA -0.17 0.06 0.46 -0.75 4.13 3.73 1x62A10 VAL 28 HB -0.03 0.01 0.15 -0.04 2.12 2.20 1x62A10 VAL 28 HG13 0.05 -0.01 0.08 -0.04 0.97 1.05 1x62A10 VAL 28 HG23 -0.05 -0.02 -0.01 -0.04 0.95 0.83 1x62A10 PHE 29 H -0.38 0.25 0.24 -0.55 8.34 7.90 1x62A10 PHE 29 HA 0.00 -0.06 0.51 -0.75 4.62 4.32 1x62A10 PHE 29 HB2 -0.10 0.23 0.09 -0.04 3.15 3.34 1x62A10 PHE 29 HB3 -0.08 0.12 -0.28 -0.04 3.06 2.77 1x62A10 PHE 29 HD2 -0.00 0.06 -0.59 -0.04 7.28 6.71 1x62A10 PHE 29 HE2 0.09 -0.01 -0.07 -0.04 7.38 7.34 1x62A10 PHE 29 HZ 0.02 0.01 -0.05 -0.04 7.32 7.26 1x62A10 VAL 30 H 0.18 0.34 0.00 -0.55 8.24 8.21 1x62A10 VAL 30 HA -0.01 0.13 0.68 -0.75 4.13 4.17 1x62A10 VAL 30 HB -0.06 -0.05 -0.05 -0.04 2.12 1.92 1x62A10 VAL 30 HG13 -0.37 0.01 -0.21 -0.04 0.97 0.37 1x62A10 VAL 30 HG23 -0.05 -0.02 -0.17 -0.04 0.95 0.67 1x62A10 LYS 31 H 0.07 0.23 0.14 -0.55 8.42 8.31 1x62A10 LYS 31 HA 0.11 0.02 0.60 -0.75 4.32 4.29 1x62A10 LYS 31 HB2 0.34 -0.02 0.10 -0.04 1.87 2.25 1x62A10 LYS 31 HB3 0.06 -0.02 0.17 -0.04 1.79 1.95 1x62A10 LYS 31 HG2 -0.08 -0.00 -0.01 -0.04 1.46 1.33 1x62A10 LYS 31 HG3 0.28 -0.05 -0.02 -0.04 1.46 1.63 1x62A10 LYS 31 HD2 0.01 -0.12 -0.10 -0.04 1.69 1.44 1x62A10 LYS 31 HD3 -0.12 0.23 -0.53 -0.04 1.68 1.23 1x62A10 LYS 31 HE2 -0.09 0.29 -0.03 -0.04 2.99 3.12 1x62A10 LYS 31 HE3 -0.31 -0.07 -0.12 -0.04 2.99 2.44 1x62A10 LEU 32 H -0.19 0.28 0.33 -0.55 8.37 8.24 1x62A10 LEU 32 HA -0.02 0.07 0.48 -0.75 4.35 4.13 1x62A10 LEU 32 HB2 -0.08 0.05 -0.29 -0.04 1.64 1.29 1x62A10 LEU 32 HB3 0.10 -0.14 -0.03 -0.04 1.64 1.53 1x62A10 LEU 32 HG -0.13 0.07 -0.20 -0.04 1.64 1.34 1x62A10 LEU 32 HD13 -0.11 -0.01 -0.19 -0.04 0.93 0.58 1x62A10 LEU 32 HD23 -0.18 -0.01 -0.10 -0.04 0.89 0.56 1x62A10 ARG 33 H 0.17 0.09 0.09 -0.55 8.46 8.26 1x62A10 ARG 33 HA 0.02 0.09 0.34 -0.75 4.34 4.03 1x62A10 ARG 33 HB2 0.21 0.01 0.15 -0.04 1.90 2.23 1x62A10 ARG 33 HB3 -0.01 -0.19 0.14 -0.04 1.80 1.70 1x62A10 ARG 33 HG2 -0.04 0.06 -0.12 -0.04 1.67 1.53 1x62A10 ARG 33 HG3 0.02 0.02 0.03 -0.04 1.67 1.70 1x62A10 ARG 33 HD2 -0.09 -0.01 0.01 -0.04 3.22 3.09 1x62A10 ARG 33 HD3 -0.24 -0.03 -0.02 -0.04 3.22 2.90 1x62A10 ASP 34 H -0.02 0.00 -0.08 -0.55 8.40 7.75 1x62A10 ASP 34 HA -0.05 0.28 0.87 -0.75 4.63 4.98 1x62A10 ASP 34 HB2 -0.04 0.03 0.13 -0.04 2.71 2.79 1x62A10 ASP 34 HB3 -0.06 -0.03 -0.05 -0.04 2.70 2.51 1x62A10 ARG 35 H -0.08 0.00 -0.42 -0.55 8.46 7.41 1x62A10 ARG 35 HA -0.02 0.26 0.82 -0.75 4.34 4.65 1x62A10 ARG 35 HB2 0.03 -0.11 -0.09 -0.04 1.90 1.68 1x62A10 ARG 35 HB3 -0.00 0.03 0.06 -0.04 1.80 1.85 1x62A10 ARG 35 HG2 -0.00 -0.02 -0.51 -0.04 1.67 1.10 1x62A10 ARG 35 HG3 0.05 -0.01 -0.13 -0.04 1.67 1.54 1x62A10 ARG 35 HD2 0.02 0.00 0.00 -0.04 3.22 3.20 1x62A10 ARG 35 HD3 0.02 0.07 0.05 -0.04 3.22 3.32 1x62A10 HIS 36 H 0.02 0.26 0.13 -0.55 8.41 8.28 1x62A10 HIS 36 HA -0.06 0.10 0.95 -0.75 4.63 4.88 1x62A10 HIS 36 HB2 -0.21 0.04 -0.12 -0.04 3.26 2.93 1x62A10 HIS 36 HB3 -0.41 0.02 -0.08 -0.04 3.20 2.69 1x62A10 HIS 36 HD2 -0.15 -0.03 -0.08 -0.04 6.97 6.66 1x62A10 HIS 36 HE1 -0.03 0.02 -0.17 -0.04 7.75 7.53 1x62A10 ARG 37 H 0.02 0.50 0.20 -0.55 8.46 8.62 1x62A10 ARG 37 HA -0.04 -0.05 0.68 -0.75 4.34 4.17 1x62A10 ARG 37 HB2 -0.02 0.10 -0.13 -0.04 1.90 1.81 1x62A10 ARG 37 HB3 0.06 0.02 0.00 -0.04 1.80 1.84 1x62A10 ARG 37 HG2 0.02 -0.38 0.33 -0.04 1.67 1.60 1x62A10 ARG 37 HG3 -0.01 0.11 -0.14 -0.04 1.67 1.59 1x62A10 ARG 37 HD2 0.07 0.05 -0.18 -0.04 3.22 3.12 1x62A10 ARG 37 HD3 0.03 -0.21 0.12 -0.04 3.22 3.12 1x62A10 HIS 38 H 0.13 0.04 0.20 -0.55 8.41 8.24 1x62A10 HIS 38 HA 0.12 0.31 0.77 -0.75 4.63 5.07 1x62A10 HIS 38 HB2 0.05 -0.10 0.23 -0.04 3.26 3.40 1x62A10 HIS 38 HB3 0.06 -0.02 0.19 -0.04 3.20 3.39 1x62A10 HIS 38 HD2 0.07 0.14 0.11 -0.04 6.97 7.25 1x62A10 HIS 38 HE1 -0.00 0.20 -0.00 -0.04 7.75 7.90 1x62A10 PRO 39 HA 0.11 0.12 0.37 -0.51 4.44 4.53 1x62A10 PRO 39 HB2 0.08 0.06 0.00 -0.04 2.28 2.38 1x62A10 PRO 39 HB3 0.07 0.05 0.00 -0.04 2.02 2.10 1x62A10 PRO 39 HG2 0.11 0.03 0.02 -0.04 2.03 2.14 1x62A10 PRO 39 HG3 0.11 0.15 -0.01 -0.04 2.03 2.23 1x62A10 PRO 39 HD2 0.32 0.07 0.27 -0.04 3.68 4.30 1x62A10 PRO 39 HD3 0.20 0.32 0.23 -0.04 3.65 4.37 1x62A10 GLU 40 H 0.15 -0.06 -0.41 -0.55 8.60 7.74 1x62A10 GLU 40 HA 0.07 0.26 0.89 -0.75 4.29 4.76 1x62A10 GLU 40 HB2 0.03 0.07 0.05 -0.04 2.09 2.20 1x62A10 GLU 40 HB3 0.04 0.04 -0.06 -0.04 1.99 1.97 1x62A10 GLU 40 HG2 0.04 -0.20 0.02 -0.04 2.34 2.16 1x62A10 GLU 40 HG3 0.00 0.06 -0.20 -0.04 2.34 2.16 1x62A10 CYS 41 H 0.15 -0.09 -0.10 -0.55 8.50 7.91 1x62A10 CYS 41 HA 0.05 0.25 0.60 -0.75 4.58 4.73 1x62A10 CYS 41 HB2 0.17 -0.19 0.19 -0.04 2.97 3.10 1x62A10 CYS 41 HB3 0.09 0.02 0.23 -0.04 2.97 3.27 1x62A10 TYR 42 H 0.19 0.07 -0.68 -0.55 8.29 7.32 1x62A10 TYR 42 HA -0.04 0.10 0.36 -0.75 4.56 4.23 1x62A10 TYR 42 HB2 0.01 0.09 -0.01 -0.04 3.06 3.10 1x62A10 TYR 42 HB3 0.02 0.01 -0.12 -0.04 2.98 2.84 1x62A10 TYR 42 HD2 -0.05 0.04 -0.07 -0.04 7.15 7.02 1x62A10 TYR 42 HE2 -0.07 0.05 -0.22 -0.04 6.85 6.58 1x62A10 VAL 43 H 0.01 0.06 -1.30 -0.55 8.24 6.46 1x62A10 VAL 43 HA -0.18 0.03 0.46 -0.75 4.13 3.69 1x62A10 VAL 43 HB -0.04 -0.17 -0.57 -0.04 2.12 1.31 1x62A10 VAL 43 HG13 -0.02 0.06 -0.22 -0.04 0.97 0.74 1x62A10 VAL 43 HG23 -0.00 0.05 -0.10 -0.04 0.95 0.85 1x62A10 CYS 44 H -0.07 0.44 0.21 -0.55 8.50 8.53 1x62A10 CYS 44 HA -0.04 0.10 0.26 -0.75 4.58 4.14 1x62A10 CYS 44 HB2 0.04 0.11 0.20 -0.04 2.97 3.28 1x62A10 CYS 44 HB3 0.06 -0.42 0.22 -0.04 2.97 2.79 1x62A10 THR 45 H -0.02 0.11 0.29 -0.55 8.28 8.11 1x62A10 THR 45 HA -0.01 0.27 0.72 -0.75 4.39 4.61 1x62A10 THR 45 HB -0.17 -0.03 0.19 -0.04 4.32 4.27 1x62A10 THR 45 HG23 0.02 0.03 -0.01 -0.04 1.22 1.22 1x62A10 ASP 46 H 0.24 -0.13 0.13 -0.55 8.40 8.10 1x62A10 ASP 46 HA 0.02 0.20 0.46 -0.75 4.63 4.56 1x62A10 ASP 46 HB2 -0.11 -0.01 0.16 -0.04 2.71 2.71 1x62A10 ASP 46 HB3 -0.28 -0.23 0.18 -0.04 2.70 2.33 1x62A10 CYS 47 H 0.21 -0.16 0.00 -0.55 8.50 8.01 1x62A10 CYS 47 HA 0.09 0.26 0.64 -0.75 4.58 4.81 1x62A10 CYS 47 HB2 0.07 0.08 -0.09 -0.04 2.97 3.00 1x62A10 CYS 47 HB3 0.22 0.07 0.03 -0.04 2.97 3.25 1x62A10 GLY 48 H 0.08 -0.26 -0.06 -0.55 8.43 7.64 1x62A10 GLY 48 HA2 0.01 0.39 0.11 -0.51 4.01 4.01 1x62A10 GLY 48 HA3 0.02 0.31 0.82 -0.51 4.01 4.65 1x62A10 THR 49 H 0.01 -0.13 0.18 -0.55 8.28 7.79 1x62A10 THR 49 HA -0.02 0.30 0.91 -0.75 4.39 4.83 1x62A10 THR 49 HB -0.01 0.04 -0.02 -0.04 4.32 4.28 1x62A10 THR 49 HG23 -0.04 -0.03 -0.03 -0.04 1.22 1.08 1x62A10 ASN 50 H -0.04 0.20 0.15 -0.55 8.53 8.30 1x62A10 ASN 50 HA -0.11 0.09 0.36 -0.75 4.76 4.34 1x62A10 ASN 50 HB2 -0.02 0.11 0.15 -0.04 2.88 3.08 1x62A10 ASN 50 HB3 -0.03 -0.01 0.18 -0.04 2.79 2.89 1x62A10 ASN 50 HD21 -0.00 0.05 -0.03 -0.04 7.03 7.01 1x62A10 ASN 50 HD22 0.07 0.11 -0.00 -0.04 7.74 7.87 1x62A10 LEU 51 H -0.45 0.38 0.12 -0.55 8.37 7.87 1x62A10 LEU 51 HA -0.13 0.08 0.70 -0.75 4.35 4.25 1x62A10 LEU 51 HB2 -1.25 0.18 -0.05 -0.04 1.64 0.48 1x62A10 LEU 51 HB3 -0.15 -0.01 -0.34 -0.04 1.64 1.09 1x62A10 LEU 51 HG -0.31 0.10 0.07 -0.04 1.64 1.47 1x62A10 LEU 51 HD13 -0.12 -0.00 -0.34 -0.04 0.93 0.42 1x62A10 LEU 51 HD23 -0.05 -0.04 -0.10 -0.04 0.89 0.66 1x62A10 LYS 52 H -0.07 0.03 -0.44 -0.55 8.42 7.39 1x62A10 LYS 52 HA 0.36 0.12 0.33 -0.75 4.32 4.37 1x62A10 LYS 52 HB2 0.12 0.02 0.06 -0.04 1.87 2.03 1x62A10 LYS 52 HB3 0.05 -0.09 0.07 -0.04 1.79 1.78 1x62A10 LYS 52 HG2 0.06 0.01 -0.04 -0.04 1.46 1.45 1x62A10 LYS 52 HG3 0.08 0.06 -0.26 -0.04 1.46 1.30 1x62A10 LYS 52 HD2 0.18 -0.00 0.03 -0.04 1.69 1.85 1x62A10 LYS 52 HD3 0.10 0.01 0.00 -0.04 1.68 1.76 1x62A10 LYS 52 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 1x62A10 LYS 52 HE3 0.05 0.00 -0.03 -0.04 2.99 2.96 1x62A10 GLN 53 H 0.03 0.01 -0.12 -0.55 8.47 7.85 1x62A10 GLN 53 HA 0.05 0.20 0.59 -0.75 4.36 4.45 1x62A10 GLN 53 HB2 0.02 -0.09 0.12 -0.04 2.15 2.16 1x62A10 GLN 53 HB3 0.02 0.07 -0.04 -0.04 2.02 2.03 1x62A10 GLN 53 HG2 0.03 0.07 -0.02 -0.04 2.40 2.44 1x62A10 GLN 53 HG3 0.03 -0.06 -0.02 -0.04 2.39 2.29 1x62A10 GLN 53 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1x62A10 GLN 53 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 1x62A10 LYS 54 H 0.01 0.01 -0.02 -0.55 8.42 7.86 1x62A10 LYS 54 HA 0.03 0.06 0.38 -0.75 4.32 4.04 1x62A10 LYS 54 HB2 -0.01 -0.03 0.17 -0.04 1.87 1.96 1x62A10 LYS 54 HB3 0.01 -0.07 0.09 -0.04 1.79 1.77 1x62A10 LYS 54 HG2 -0.00 0.04 0.07 -0.04 1.46 1.53 1x62A10 LYS 54 HG3 -0.01 -0.03 0.13 -0.04 1.46 1.51 1x62A10 LYS 54 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 1x62A10 LYS 54 HD3 -0.03 -0.04 0.04 -0.04 1.68 1.61 1x62A10 LYS 54 HE2 -0.02 0.03 0.03 -0.04 2.99 2.99 1x62A10 LYS 54 HE3 -0.02 0.06 0.06 -0.04 2.99 3.05 1x62A10 GLY 55 H 0.04 -0.08 -0.27 -0.55 8.43 7.57 1x62A10 GLY 55 HA2 0.18 0.19 0.33 -0.51 4.01 4.20 1x62A10 GLY 55 HA3 0.11 0.21 0.79 -0.51 4.01 4.62 1x62A10 HIS 56 H 0.15 0.21 0.18 -0.55 8.41 8.41 1x62A10 HIS 56 HA 0.14 0.25 0.99 -0.75 4.63 5.25 1x62A10 HIS 56 HB2 0.01 -0.08 0.03 -0.04 3.26 3.17 1x62A10 HIS 56 HB3 0.18 0.01 -0.05 -0.04 3.20 3.29 1x62A10 HIS 56 HD2 0.13 0.02 -0.01 -0.04 6.97 7.07 1x62A10 HIS 56 HE1 -1.91 -0.03 -0.18 -0.04 7.75 5.59 1x62A10 PHE 57 H 0.31 0.28 0.37 -0.55 8.34 8.74 1x62A10 PHE 57 HA -0.26 0.24 0.95 -0.75 4.62 4.79 1x62A10 PHE 57 HB2 0.08 -0.06 -0.03 -0.04 3.15 3.09 1x62A10 PHE 57 HB3 0.06 0.06 -0.06 -0.04 3.06 3.08 1x62A10 PHE 57 HD2 -0.01 -0.05 -0.35 -0.04 7.28 6.84 1x62A10 PHE 57 HE2 -0.01 0.05 -0.07 -0.04 7.38 7.31 1x62A10 PHE 57 HZ -0.01 0.03 -0.02 -0.04 7.32 7.28 1x62A10 PHE 58 H 0.13 0.19 0.13 -0.55 8.34 8.24 1x62A10 PHE 58 HA 0.17 0.40 0.99 -0.75 4.62 5.42 1x62A10 PHE 58 HB2 0.02 0.00 0.18 -0.04 3.15 3.32 1x62A10 PHE 58 HB3 0.07 -0.03 0.02 -0.04 3.06 3.08 1x62A10 PHE 58 HD2 0.04 0.06 -0.02 -0.04 7.28 7.31 1x62A10 PHE 58 HE2 0.06 0.01 -0.08 -0.04 7.38 7.33 1x62A10 PHE 58 HZ 0.12 -0.14 -0.03 -0.04 7.32 7.22 1x62A10 VAL 59 H 0.35 0.61 0.11 -0.55 8.24 8.76 1x62A10 VAL 59 HA 0.20 0.14 0.80 -0.75 4.13 4.52 1x62A10 VAL 59 HB 0.40 -0.03 -0.09 -0.04 2.12 2.36 1x62A10 VAL 59 HG13 0.08 0.01 -0.16 -0.04 0.97 0.87 1x62A10 VAL 59 HG23 0.22 0.00 -0.47 -0.04 0.95 0.66 1x62A10 GLU 60 H 0.13 0.20 0.08 -0.55 8.60 8.46 1x62A10 GLU 60 HA 0.08 0.06 0.30 -0.75 4.29 3.98 1x62A10 GLU 60 HB2 0.15 0.17 -0.09 -0.04 2.09 2.28 1x62A10 GLU 60 HB3 0.08 0.04 0.16 -0.04 1.99 2.23 1x62A10 GLU 60 HG2 0.06 0.02 0.01 -0.04 2.34 2.39 1x62A10 GLU 60 HG3 0.08 -0.08 -0.19 -0.04 2.34 2.11 1x62A10 ASP 61 H 0.12 0.02 -0.24 -0.55 8.40 7.75 1x62A10 ASP 61 HA 0.10 -0.03 0.21 -0.75 4.63 4.15 1x62A10 ASP 61 HB2 0.04 -0.07 -0.18 -0.04 2.71 2.46 1x62A10 ASP 61 HB3 0.06 0.24 0.11 -0.04 2.70 3.06 1x62A10 GLN 62 H 0.22 0.01 -0.48 -0.55 8.47 7.67 1x62A10 GLN 62 HA 0.01 0.19 0.82 -0.75 4.36 4.62 1x62A10 GLN 62 HB2 0.29 0.27 -0.00 -0.04 2.15 2.67 1x62A10 GLN 62 HB3 -0.35 -0.12 0.09 -0.04 2.02 1.60 1x62A10 GLN 62 HG2 0.10 0.20 -0.41 -0.04 2.40 2.25 1x62A10 GLN 62 HG3 0.17 -0.05 -0.05 -0.04 2.39 2.43 1x62A10 GLN 62 HE21 -0.01 -0.05 0.03 -0.04 6.97 6.90 1x62A10 GLN 62 HE22 -0.02 0.03 0.04 -0.04 7.69 7.70 1x62A10 ILE 63 H -0.41 0.22 0.17 -0.55 8.25 7.68 1x62A10 ILE 63 HA -0.01 0.55 1.12 -0.75 4.18 5.08 1x62A10 ILE 63 HB -0.12 -0.04 -0.02 -0.04 1.89 1.67 1x62A10 ILE 63 HG12 -0.15 0.02 0.00 -0.04 1.49 1.32 1x62A10 ILE 63 HG13 -0.26 -0.10 0.12 -0.04 1.21 0.93 1x62A10 ILE 63 HG23 -0.31 0.05 -0.20 -0.04 0.93 0.43 1x62A10 ILE 63 HD13 -0.09 0.05 -0.17 -0.04 0.88 0.63 1x62A10 TYR 64 H 0.16 0.29 0.33 -0.55 8.29 8.52 1x62A10 TYR 64 HA 0.07 -0.06 0.79 -0.75 4.56 4.61 1x62A10 TYR 64 HB2 0.07 0.04 -0.09 -0.04 3.06 3.04 1x62A10 TYR 64 HB3 0.09 -0.11 0.13 -0.04 2.98 3.05 1x62A10 TYR 64 HD2 0.05 -0.17 -0.08 -0.04 7.15 6.91 1x62A10 TYR 64 HE2 0.02 0.14 -0.09 -0.04 6.85 6.88 1x62A10 CYS 65 H 0.22 0.03 0.24 -0.55 8.50 8.45 1x62A10 CYS 65 HA 0.07 0.44 0.71 -0.75 4.58 5.05 1x62A10 CYS 65 HB2 -0.04 0.06 0.10 -0.04 2.97 3.05 1x62A10 CYS 65 HB3 0.00 0.06 0.14 -0.04 2.97 3.14 1x62A10 GLU 66 H -0.00 0.42 0.12 -0.55 8.60 8.59 1x62A10 GLU 66 HA -0.90 0.05 0.26 -0.75 4.29 2.95 1x62A10 GLU 66 HB2 0.04 0.16 0.08 -0.04 2.09 2.33 1x62A10 GLU 66 HB3 -0.06 -0.06 0.07 -0.04 1.99 1.89 1x62A10 GLU 66 HG2 -0.14 0.00 -0.27 -0.04 2.34 1.89 1x62A10 GLU 66 HG3 -0.25 -0.01 0.01 -0.04 2.34 2.05 1x62A10 LYS 67 H -0.12 0.01 -0.43 -0.55 8.42 7.31 1x62A10 LYS 67 HA -0.12 0.12 0.34 -0.75 4.32 3.91 1x62A10 LYS 67 HB2 -0.13 0.03 0.06 -0.04 1.87 1.79 1x62A10 LYS 67 HB3 -0.24 -0.15 0.07 -0.04 1.79 1.42 1x62A10 LYS 67 HG2 -0.17 0.06 -0.22 -0.04 1.46 1.09 1x62A10 LYS 67 HG3 -0.12 0.05 -0.01 -0.04 1.46 1.34 1x62A10 LYS 67 HD2 -0.45 -0.10 -0.04 -0.04 1.69 1.06 1x62A10 LYS 67 HD3 -0.21 0.06 -0.06 -0.04 1.68 1.43 1x62A10 LYS 67 HE2 -0.13 -0.03 -0.00 -0.04 2.99 2.79 1x62A10 LYS 67 HE3 -0.14 -0.01 -0.01 -0.04 2.99 2.79 1x62A10 HIS 68 H -0.12 0.00 -0.05 -0.55 8.41 7.70 1x62A10 HIS 68 HA -0.08 0.14 0.45 -0.75 4.63 4.38 1x62A10 HIS 68 HB2 0.01 -0.17 0.23 -0.04 3.26 3.29 1x62A10 HIS 68 HB3 -0.11 0.07 -0.01 -0.04 3.20 3.11 1x62A10 HIS 68 HD2 -0.05 0.10 -0.01 -0.04 6.97 6.97 1x62A10 HIS 68 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 1x62A10 ALA 69 H -0.01 0.50 -0.16 -0.55 8.40 8.18 1x62A10 ALA 69 HA -0.05 -0.00 0.21 -0.75 4.34 3.75 1x62A10 ALA 69 HB3 -0.35 0.02 -0.20 -0.04 1.41 0.85 1x62A10 ARG 70 H -0.27 0.52 -0.21 -0.55 8.46 7.95 1x62A10 ARG 70 HA -0.09 -0.03 0.32 -0.75 4.34 3.79 1x62A10 ARG 70 HB2 -0.12 0.19 0.12 -0.04 1.90 2.04 1x62A10 ARG 70 HB3 -0.07 -0.01 -0.03 -0.04 1.80 1.66 1x62A10 ARG 70 HG2 -0.08 -0.04 0.03 -0.04 1.67 1.54 1x62A10 ARG 70 HG3 -0.26 -0.00 0.08 -0.04 1.67 1.45 1x62A10 ARG 70 HD2 -0.07 -0.05 -0.03 -0.04 3.22 3.03 1x62A10 ARG 70 HD3 -0.10 0.01 -0.05 -0.04 3.22 3.04 1x62A10 GLU 71 H -0.06 0.30 -0.31 -0.55 8.60 7.98 1x62A10 GLU 71 HA -0.03 0.03 0.42 -0.75 4.29 3.96 1x62A10 GLU 71 HB2 -0.01 0.10 0.20 -0.04 2.09 2.34 1x62A10 GLU 71 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.94 1x62A10 GLU 71 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.29 1x62A10 GLU 71 HG3 -0.01 0.25 0.16 -0.04 2.34 2.69 1x62A10 ARG 72 H -0.08 0.45 -0.16 -0.55 8.46 8.12 1x62A10 ARG 72 HA -0.08 0.02 0.42 -0.75 4.34 3.95 1x62A10 ARG 72 HB2 -0.09 0.11 0.16 -0.04 1.90 2.04 1x62A10 ARG 72 HB3 -0.08 -0.06 -0.07 -0.04 1.80 1.54 1x62A10 ARG 72 HG2 -0.25 0.01 -0.05 -0.04 1.67 1.33 1x62A10 ARG 72 HG3 -0.24 0.02 -0.11 -0.04 1.67 1.29 1x62A10 ARG 72 HD2 -1.09 -0.12 -0.16 -0.04 3.22 1.80 1x62A10 ARG 72 HD3 -0.34 -0.05 -0.14 -0.04 3.22 2.65 1x62A10 VAL 73 H -0.02 0.48 -0.00 -0.55 8.24 8.14 1x62A10 VAL 73 HA 0.01 -0.00 0.42 -0.75 4.13 3.81 1x62A10 VAL 73 HB 0.05 -0.09 0.04 -0.04 2.12 2.08 1x62A10 VAL 73 HG13 0.00 0.06 -0.03 -0.04 0.97 0.96 1x62A10 VAL 73 HG23 0.04 -0.02 -0.01 -0.04 0.95 0.92 1x62A10 SER 74 H -0.02 0.45 -0.34 -0.55 8.46 8.01 1x62A10 SER 74 HA -0.00 -0.00 0.78 -0.75 4.49 4.51 1x62A10 SER 74 HB2 -0.01 -0.12 0.04 -0.04 3.95 3.82 1x62A10 SER 74 HB3 -0.02 0.08 0.11 -0.04 3.93 4.05 1x62A10 GLY 75 H -0.00 0.09 0.20 -0.55 8.43 8.17 1x62A10 GLY 75 HA2 -0.01 0.30 0.90 -0.51 4.01 4.69 1x62A10 GLY 75 HA3 -0.01 -0.04 0.33 -0.51 4.01 3.78 1x62A10 PRO 76 HA -0.01 0.11 0.35 -0.51 4.44 4.38 1x62A10 PRO 76 HB2 -0.01 -0.01 0.10 -0.04 2.28 2.32 1x62A10 PRO 76 HB3 -0.01 0.03 0.11 -0.04 2.02 2.10 1x62A10 PRO 76 HG2 -0.01 -0.00 -0.02 -0.04 2.03 1.96 1x62A10 PRO 76 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1x62A10 PRO 76 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 1x62A10 PRO 76 HD3 -0.01 0.21 0.20 -0.04 3.65 4.01 1x62A10 SER 77 H -0.00 -0.03 -1.10 -0.55 8.46 6.78 1x62A10 SER 77 HA -0.00 -0.06 0.35 -0.75 4.49 4.02 1x62A10 SER 77 HB2 -0.00 0.03 0.03 -0.04 3.95 3.96 1x62A10 SER 77 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.89 1x62A10 SER 78 H -0.00 0.02 0.21 -0.55 8.46 8.15 1x62A10 SER 78 HA -0.00 0.21 0.74 -0.75 4.49 4.69 1x62A10 SER 78 HB2 -0.00 -0.04 0.10 -0.04 3.95 3.96 1x62A10 SER 78 HB3 -0.00 -0.08 0.10 -0.04 3.93 3.91 1x62A10 GLY 79 H -0.00 0.12 0.06 -0.55 8.43 8.06 1x62A10 GLY 79 HA2 -0.00 0.03 0.20 -0.51 4.01 3.73 1x62A10 GLY 79 HA3 -0.00 0.11 0.27 -0.51 4.01 3.88