============================================================================= 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. HIS 16 0.900 -6.591 -16.310 1.991 -99.200 -91.000 TYR 46 0.840 -9.859 -9.553 -3.610 -99.200 -91.000 HIS 48 0.900 -13.693 -0.384 1.238 -99.200 -91.000 PHE 52 1.000 -4.591 -0.517 -4.731 -99.200 -91.000 TYR 66 0.840 -0.611 -3.479 -8.345 -99.200 -91.000 PHE 67 1.000 6.160 -0.472 -8.358 -99.200 -91.000 PHE 68 1.000 0.569 -6.328 -3.930 -99.200 -91.000 TYR 74 0.840 5.816 0.706 0.738 -99.200 -91.000 HIS 78 0.900 7.409 6.941 -0.612 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x64A1 GLY 1 HA2 0.00 -0.13 0.22 -0.51 4.01 3.59 1x64A1 GLY 1 HA3 0.00 -0.01 0.11 -0.51 4.01 3.60 1x64A1 SER 2 H 0.00 0.01 0.11 -0.55 8.46 8.03 1x64A1 SER 2 HA 0.00 0.25 0.79 -0.75 4.49 4.78 1x64A1 SER 2 HB2 0.00 -0.09 0.16 -0.04 3.95 3.97 1x64A1 SER 2 HB3 0.00 0.00 0.02 -0.04 3.93 3.91 1x64A1 SER 3 H 0.00 0.00 0.13 -0.55 8.46 8.04 1x64A1 SER 3 HA 0.00 0.02 0.34 -0.75 4.49 4.09 1x64A1 SER 3 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 1x64A1 SER 3 HB3 0.00 -0.06 -0.19 -0.04 3.93 3.64 1x64A1 GLY 4 H 0.00 -0.08 -0.23 -0.55 8.43 7.57 1x64A1 GLY 4 HA2 0.00 0.24 0.78 -0.51 4.01 4.52 1x64A1 GLY 4 HA3 0.00 -0.00 0.23 -0.51 4.01 3.72 1x64A1 SER 5 H 0.00 0.25 0.18 -0.55 8.46 8.34 1x64A1 SER 5 HA 0.00 0.11 0.73 -0.75 4.49 4.58 1x64A1 SER 5 HB2 0.00 0.07 -0.18 -0.04 3.95 3.80 1x64A1 SER 5 HB3 0.00 -0.02 -0.00 -0.04 3.93 3.87 1x64A1 SER 6 H 0.00 0.20 0.18 -0.55 8.46 8.30 1x64A1 SER 6 HA 0.00 0.22 0.86 -0.75 4.49 4.81 1x64A1 SER 6 HB2 0.00 -0.03 0.10 -0.04 3.95 3.97 1x64A1 SER 6 HB3 0.00 0.01 -0.15 -0.04 3.93 3.75 1x64A1 GLY 7 H 0.00 0.18 0.07 -0.55 8.43 8.14 1x64A1 GLY 7 HA2 0.00 0.03 0.46 -0.51 4.01 3.99 1x64A1 GLY 7 HA3 0.00 0.09 0.37 -0.51 4.01 3.96 1x64A1 VAL 8 H 0.00 0.26 0.16 -0.55 8.24 8.12 1x64A1 VAL 8 HA 0.00 0.15 0.71 -0.75 4.13 4.24 1x64A1 VAL 8 HB 0.00 0.06 -0.12 -0.04 2.12 2.02 1x64A1 VAL 8 HG13 0.00 0.00 -0.02 -0.04 0.97 0.91 1x64A1 VAL 8 HG23 0.00 -0.02 -0.06 -0.04 0.95 0.83 1x64A1 ARG 9 H 0.00 0.23 0.08 -0.55 8.46 8.22 1x64A1 ARG 9 HA 0.00 0.11 0.74 -0.75 4.34 4.44 1x64A1 ARG 9 HB2 0.00 -0.02 0.05 -0.04 1.90 1.90 1x64A1 ARG 9 HB3 0.00 0.02 -0.02 -0.04 1.80 1.76 1x64A1 ARG 9 HG2 0.00 0.02 0.02 -0.04 1.67 1.68 1x64A1 ARG 9 HG3 0.00 0.06 -0.57 -0.04 1.67 1.13 1x64A1 ARG 9 HD2 0.00 -0.03 -0.11 -0.04 3.22 3.05 1x64A1 ARG 9 HD3 0.00 0.00 -0.04 -0.04 3.22 3.14 1x64A1 ALA 10 H 0.00 0.19 0.04 -0.55 8.40 8.08 1x64A1 ALA 10 HA 0.00 0.23 1.01 -0.75 4.34 4.83 1x64A1 ALA 10 HB3 0.01 -0.00 0.07 -0.04 1.41 1.44 1x64A1 PRO 11 HA 0.01 0.06 0.42 -0.51 4.44 4.41 1x64A1 PRO 11 HB2 0.00 0.06 0.03 -0.04 2.28 2.33 1x64A1 PRO 11 HB3 0.00 0.02 0.09 -0.04 2.02 2.08 1x64A1 PRO 11 HG2 0.00 0.02 -0.02 -0.04 2.03 2.00 1x64A1 PRO 11 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 1x64A1 PRO 11 HD2 0.00 0.10 0.24 -0.04 3.68 3.99 1x64A1 PRO 11 HD3 0.00 0.17 -0.04 -0.04 3.65 3.75 1x64A1 VAL 12 H 0.01 0.18 0.20 -0.55 8.24 8.08 1x64A1 VAL 12 HA 0.01 0.19 0.83 -0.75 4.13 4.40 1x64A1 VAL 12 HB 0.01 0.00 0.04 -0.04 2.12 2.13 1x64A1 VAL 12 HG13 0.01 0.07 -0.14 -0.04 0.97 0.87 1x64A1 VAL 12 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.89 1x64A1 THR 13 H 0.01 0.25 0.17 -0.55 8.28 8.16 1x64A1 THR 13 HA 0.00 0.15 0.85 -0.75 4.39 4.64 1x64A1 THR 13 HB 0.00 0.03 -0.16 -0.04 4.32 4.15 1x64A1 THR 13 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.13 1x64A1 LYS 14 H 0.01 0.19 0.17 -0.55 8.42 8.23 1x64A1 LYS 14 HA 0.01 0.21 0.96 -0.75 4.32 4.75 1x64A1 LYS 14 HB2 0.00 -0.00 0.03 -0.04 1.87 1.85 1x64A1 LYS 14 HB3 0.00 0.01 0.01 -0.04 1.79 1.78 1x64A1 LYS 14 HG2 0.00 -0.08 -0.38 -0.04 1.46 0.96 1x64A1 LYS 14 HG3 -0.01 -0.00 -0.08 -0.04 1.46 1.32 1x64A1 LYS 14 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.60 1x64A1 LYS 14 HD3 0.01 0.09 0.02 -0.04 1.68 1.75 1x64A1 LYS 14 HE2 0.01 0.04 -0.05 -0.04 2.99 2.94 1x64A1 LYS 14 HE3 0.01 -0.02 -0.15 -0.04 2.99 2.78 1x64A1 VAL 15 H 0.03 0.24 0.16 -0.55 8.24 8.12 1x64A1 VAL 15 HA 0.04 0.13 0.76 -0.75 4.13 4.30 1x64A1 VAL 15 HB 0.02 -0.01 0.00 -0.04 2.12 2.10 1x64A1 VAL 15 HG13 0.01 0.01 -0.15 -0.04 0.97 0.80 1x64A1 VAL 15 HG23 0.01 0.01 -0.28 -0.04 0.95 0.66 1x64A1 HIS 16 H 0.07 0.25 0.12 -0.55 8.41 8.31 1x64A1 HIS 16 HA -0.00 0.15 0.85 -0.75 4.63 4.87 1x64A1 HIS 16 HB2 -0.00 0.03 -0.13 -0.04 3.26 3.13 1x64A1 HIS 16 HB3 -0.00 -0.00 0.04 -0.04 3.20 3.19 1x64A1 HIS 16 HD2 0.01 0.01 -0.09 -0.04 6.97 6.86 1x64A1 HIS 16 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.63 1x64A1 GLY 17 H -0.18 0.23 0.09 -0.55 8.43 8.02 1x64A1 GLY 17 HA2 -0.37 0.03 0.41 -0.51 4.01 3.57 1x64A1 GLY 17 HA3 -0.15 0.09 0.36 -0.51 4.01 3.80 1x64A1 GLY 18 H -0.17 0.24 0.11 -0.55 8.43 8.07 1x64A1 GLY 18 HA2 -0.06 0.13 0.69 -0.51 4.01 4.26 1x64A1 GLY 18 HA3 -0.06 0.03 0.27 -0.51 4.01 3.73 1x64A1 ALA 19 H -0.03 0.24 0.15 -0.55 8.40 8.21 1x64A1 ALA 19 HA -0.03 0.16 0.91 -0.75 4.34 4.63 1x64A1 ALA 19 HB3 -0.03 0.03 -0.00 -0.04 1.41 1.37 1x64A1 GLY 20 H -0.02 0.19 0.02 -0.55 8.43 8.07 1x64A1 GLY 20 HA2 -0.01 0.05 0.34 -0.51 4.01 3.88 1x64A1 GLY 20 HA3 -0.01 0.09 0.61 -0.51 4.01 4.19 1x64A1 SER 21 H -0.01 0.26 0.10 -0.55 8.46 8.26 1x64A1 SER 21 HA -0.01 0.14 0.76 -0.75 4.49 4.62 1x64A1 SER 21 HB2 -0.01 -0.02 0.01 -0.04 3.95 3.89 1x64A1 SER 21 HB3 -0.01 0.02 0.01 -0.04 3.93 3.91 1x64A1 ALA 22 H -0.01 0.33 0.21 -0.55 8.40 8.38 1x64A1 ALA 22 HA -0.01 0.14 0.48 -0.75 4.34 4.19 1x64A1 ALA 22 HB3 -0.02 0.03 0.00 -0.04 1.41 1.38 1x64A1 GLN 23 H -0.02 0.19 0.12 -0.55 8.47 8.22 1x64A1 GLN 23 HA -0.01 0.20 0.63 -0.75 4.36 4.43 1x64A1 GLN 23 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.16 1x64A1 GLN 23 HB3 -0.01 0.01 0.02 -0.04 2.02 1.99 1x64A1 GLN 23 HG2 -0.01 0.00 0.02 -0.04 2.40 2.37 1x64A1 GLN 23 HG3 -0.01 0.05 0.12 -0.04 2.39 2.51 1x64A1 GLN 23 HE21 -0.01 0.01 0.02 -0.04 6.97 6.96 1x64A1 GLN 23 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 1x64A1 ARG 24 H -0.02 -0.03 -0.64 -0.55 8.46 7.22 1x64A1 ARG 24 HA -0.03 -0.00 0.20 -0.75 4.34 3.75 1x64A1 ARG 24 HB2 -0.02 0.21 -0.12 -0.04 1.90 1.93 1x64A1 ARG 24 HB3 -0.02 -0.01 0.18 -0.04 1.80 1.91 1x64A1 ARG 24 HG2 -0.02 0.00 -0.15 -0.04 1.67 1.46 1x64A1 ARG 24 HG3 -0.01 0.02 -0.07 -0.04 1.67 1.57 1x64A1 ARG 24 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 1x64A1 ARG 24 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.17 1x64A1 MET 25 H -0.05 0.02 -0.15 -0.55 8.47 7.75 1x64A1 MET 25 HA -0.07 0.22 0.77 -0.75 4.52 4.69 1x64A1 MET 25 HB2 -0.04 0.26 0.13 -0.04 2.15 2.46 1x64A1 MET 25 HB3 -0.03 0.09 -0.29 -0.04 2.03 1.77 1x64A1 MET 25 HG2 -0.04 -0.00 -0.32 -0.04 2.63 2.22 1x64A1 MET 25 HG3 -0.02 0.01 -0.11 -0.04 2.56 2.40 1x64A1 MET 25 HE3 -0.03 0.00 -0.07 -0.04 2.10 1.96 1x64A1 PRO 26 HA -0.23 0.06 0.39 -0.51 4.44 4.16 1x64A1 PRO 26 HB2 -0.27 -0.03 -0.19 -0.04 2.28 1.75 1x64A1 PRO 26 HB3 -0.83 0.09 -0.01 -0.04 2.02 1.23 1x64A1 PRO 26 HG2 -0.11 -0.04 -0.01 -0.04 2.03 1.83 1x64A1 PRO 26 HG3 -0.20 0.07 -0.04 -0.04 2.03 1.81 1x64A1 PRO 26 HD2 -0.09 0.21 0.21 -0.04 3.68 3.97 1x64A1 PRO 26 HD3 -0.17 0.19 0.10 -0.04 3.65 3.72 1x64A1 LEU 27 H -0.11 0.18 0.09 -0.55 8.37 7.99 1x64A1 LEU 27 HA -0.07 0.10 0.65 -0.75 4.35 4.28 1x64A1 LEU 27 HB2 -0.04 0.03 0.02 -0.04 1.64 1.61 1x64A1 LEU 27 HB3 -0.03 0.02 -0.02 -0.04 1.64 1.57 1x64A1 LEU 27 HG -0.01 0.05 -0.11 -0.04 1.64 1.53 1x64A1 LEU 27 HD13 -0.01 0.03 -0.52 -0.04 0.93 0.38 1x64A1 LEU 27 HD23 -0.02 -0.00 -0.17 -0.04 0.89 0.66 1x64A1 CYS 28 H -0.14 0.34 -0.09 -0.55 8.50 8.06 1x64A1 CYS 28 HA -0.11 0.12 0.35 -0.75 4.58 4.19 1x64A1 CYS 28 HB2 -0.57 0.24 0.13 -0.04 2.97 2.74 1x64A1 CYS 28 HB3 -0.08 -0.18 0.17 -0.04 2.97 2.84 1x64A1 ASP 29 H 0.00 0.36 0.35 -0.55 8.40 8.58 1x64A1 ASP 29 HA 0.01 0.14 0.47 -0.75 4.63 4.50 1x64A1 ASP 29 HB2 0.03 0.03 0.24 -0.04 2.71 2.98 1x64A1 ASP 29 HB3 0.04 -0.00 0.08 -0.04 2.70 2.78 1x64A1 LYS 30 H 0.01 -0.18 -0.67 -0.55 8.42 7.02 1x64A1 LYS 30 HA 0.02 0.28 0.81 -0.75 4.32 4.67 1x64A1 LYS 30 HB2 0.05 0.00 0.00 -0.04 1.87 1.89 1x64A1 LYS 30 HB3 0.06 -0.19 0.11 -0.04 1.79 1.74 1x64A1 LYS 30 HG2 0.06 -0.05 -0.03 -0.04 1.46 1.40 1x64A1 LYS 30 HG3 0.03 0.07 -0.14 -0.04 1.46 1.39 1x64A1 LYS 30 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 1x64A1 LYS 30 HD3 0.02 0.11 -0.01 -0.04 1.68 1.76 1x64A1 LYS 30 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1x64A1 LYS 30 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.95 1x64A1 CYS 31 H 0.05 -0.08 0.03 -0.55 8.50 7.95 1x64A1 CYS 31 HA 0.04 0.30 0.83 -0.75 4.58 5.00 1x64A1 CYS 31 HB2 0.06 0.08 0.13 -0.04 2.97 3.20 1x64A1 CYS 31 HB3 0.07 0.01 -0.01 -0.04 2.97 3.00 1x64A1 GLY 32 H 0.02 0.14 -0.22 -0.55 8.43 7.82 1x64A1 GLY 32 HA2 0.00 0.13 0.22 -0.51 4.01 3.85 1x64A1 GLY 32 HA3 0.01 0.03 0.27 -0.51 4.01 3.81 1x64A1 SER 33 H 0.02 -0.05 -0.30 -0.55 8.46 7.59 1x64A1 SER 33 HA 0.04 0.17 0.97 -0.75 4.49 4.92 1x64A1 SER 33 HB2 0.17 -0.15 0.05 -0.04 3.95 3.98 1x64A1 SER 33 HB3 0.09 0.05 0.02 -0.04 3.93 4.05 1x64A1 GLY 34 H 0.02 0.16 0.08 -0.55 8.43 8.15 1x64A1 GLY 34 HA2 -0.01 0.02 0.30 -0.51 4.01 3.80 1x64A1 GLY 34 HA3 0.02 0.04 0.26 -0.51 4.01 3.82 1x64A1 ILE 35 H -0.03 0.34 0.17 -0.55 8.25 8.17 1x64A1 ILE 35 HA 0.24 0.15 0.95 -0.75 4.18 4.77 1x64A1 ILE 35 HB -0.06 0.07 0.09 -0.04 1.89 1.95 1x64A1 ILE 35 HG12 -0.98 -0.03 -0.02 -0.04 1.49 0.42 1x64A1 ILE 35 HG13 -0.23 -0.02 -0.05 -0.04 1.21 0.87 1x64A1 ILE 35 HG23 0.07 -0.04 -0.18 -0.04 0.93 0.74 1x64A1 ILE 35 HD13 -0.20 -0.06 -0.34 -0.04 0.88 0.24 1x64A1 VAL 36 H 0.11 0.24 0.09 -0.55 8.24 8.13 1x64A1 VAL 36 HA 0.02 0.10 0.66 -0.75 4.13 4.16 1x64A1 VAL 36 HB 0.03 0.00 0.02 -0.04 2.12 2.13 1x64A1 VAL 36 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.85 1x64A1 VAL 36 HG23 0.01 -0.00 -0.35 -0.04 0.95 0.57 1x64A1 GLY 37 H 0.02 0.20 -0.02 -0.55 8.43 8.08 1x64A1 GLY 37 HA2 0.01 0.04 0.38 -0.51 4.01 3.94 1x64A1 GLY 37 HA3 0.02 0.24 0.94 -0.51 4.01 4.70 1x64A1 ALA 38 H 0.05 0.20 -0.24 -0.55 8.40 7.86 1x64A1 ALA 38 HA 0.02 0.14 0.70 -0.75 4.34 4.45 1x64A1 ALA 38 HB3 0.02 0.00 -0.04 -0.04 1.41 1.36 1x64A1 VAL 39 H 0.02 0.27 0.13 -0.55 8.24 8.12 1x64A1 VAL 39 HA 0.06 0.11 0.79 -0.75 4.13 4.34 1x64A1 VAL 39 HB 0.05 -0.02 -0.25 -0.04 2.12 1.86 1x64A1 VAL 39 HG13 0.08 0.00 -0.23 -0.04 0.97 0.79 1x64A1 VAL 39 HG23 0.02 -0.02 -0.18 -0.04 0.95 0.73 1x64A1 VAL 40 H -0.07 0.34 0.06 -0.55 8.24 8.02 1x64A1 VAL 40 HA -0.20 0.18 0.86 -0.75 4.13 4.22 1x64A1 VAL 40 HB -0.38 0.16 0.06 -0.04 2.12 1.93 1x64A1 VAL 40 HG13 -0.75 -0.01 -0.19 -0.04 0.97 -0.03 1x64A1 VAL 40 HG23 -0.08 -0.01 -0.27 -0.04 0.95 0.54 1x64A1 LYS 41 H -0.26 0.26 0.03 -0.55 8.42 7.90 1x64A1 LYS 41 HA -0.44 0.07 0.99 -0.75 4.32 4.19 1x64A1 LYS 41 HB2 -1.39 -0.07 -0.09 -0.04 1.87 0.29 1x64A1 LYS 41 HB3 -0.44 -0.04 0.02 -0.04 1.79 1.30 1x64A1 LYS 41 HG2 -0.38 0.08 -0.73 -0.04 1.46 0.39 1x64A1 LYS 41 HG3 -0.78 0.08 -0.52 -0.04 1.46 0.21 1x64A1 LYS 41 HD2 -0.80 -0.08 -0.17 -0.04 1.69 0.60 1x64A1 LYS 41 HD3 -0.25 -0.02 -0.12 -0.04 1.68 1.25 1x64A1 LYS 41 HE2 -0.21 0.37 -0.20 -0.04 2.99 2.90 1x64A1 LYS 41 HE3 -0.23 -0.03 -0.14 -0.04 2.99 2.54 1x64A1 ALA 42 H -0.31 0.11 -0.00 -0.55 8.40 7.65 1x64A1 ALA 42 HA -0.40 0.19 0.54 -0.75 4.34 3.91 1x64A1 ALA 42 HB3 -0.64 -0.01 0.01 -0.04 1.41 0.73 1x64A1 ARG 43 H 0.15 -0.05 0.04 -0.55 8.46 8.05 1x64A1 ARG 43 HA 0.03 0.28 0.78 -0.75 4.34 4.67 1x64A1 ARG 43 HB2 0.18 -0.01 0.05 -0.04 1.90 2.09 1x64A1 ARG 43 HB3 -0.25 -0.24 0.19 -0.04 1.80 1.46 1x64A1 ARG 43 HG2 -0.06 0.03 -0.08 -0.04 1.67 1.51 1x64A1 ARG 43 HG3 0.05 0.07 0.00 -0.04 1.67 1.75 1x64A1 ARG 43 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.18 1x64A1 ARG 43 HD3 -0.22 -0.04 -0.02 -0.04 3.22 2.91 1x64A1 ASP 44 H -0.17 -0.09 0.16 -0.55 8.40 7.76 1x64A1 ASP 44 HA -0.08 0.30 0.87 -0.75 4.63 4.96 1x64A1 ASP 44 HB2 -0.13 -0.06 0.04 -0.04 2.71 2.52 1x64A1 ASP 44 HB3 -0.05 0.02 0.01 -0.04 2.70 2.64 1x64A1 LYS 45 H -0.09 -0.20 0.13 -0.55 8.42 7.72 1x64A1 LYS 45 HA 0.12 0.19 0.61 -0.75 4.32 4.48 1x64A1 LYS 45 HB2 0.14 -0.08 0.11 -0.04 1.87 2.00 1x64A1 LYS 45 HB3 0.11 0.05 0.05 -0.04 1.79 1.96 1x64A1 LYS 45 HG2 0.01 0.05 0.04 -0.04 1.46 1.52 1x64A1 LYS 45 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.39 1x64A1 LYS 45 HD2 0.08 -0.02 0.06 -0.04 1.69 1.77 1x64A1 LYS 45 HD3 0.04 0.04 0.04 -0.04 1.68 1.75 1x64A1 LYS 45 HE2 0.14 0.10 0.04 -0.04 2.99 3.23 1x64A1 LYS 45 HE3 0.20 -0.02 0.04 -0.04 2.99 3.17 1x64A1 TYR 46 H 0.21 0.20 0.17 -0.55 8.29 8.32 1x64A1 TYR 46 HA -0.11 0.21 0.83 -0.75 4.56 4.74 1x64A1 TYR 46 HB2 -0.07 -0.04 -0.10 -0.04 3.06 2.80 1x64A1 TYR 46 HB3 -0.10 -0.03 -0.17 -0.04 2.98 2.64 1x64A1 TYR 46 HD2 -0.06 -0.12 -0.20 -0.04 7.15 6.72 1x64A1 TYR 46 HE2 -0.04 0.13 -0.07 -0.04 6.85 6.82 1x64A1 ARG 47 H -0.11 0.60 0.11 -0.55 8.46 8.51 1x64A1 ARG 47 HA -0.01 -0.06 0.79 -0.75 4.34 4.31 1x64A1 ARG 47 HB2 0.03 0.14 0.05 -0.04 1.90 2.08 1x64A1 ARG 47 HB3 0.20 -0.07 -0.00 -0.04 1.80 1.89 1x64A1 ARG 47 HG2 0.10 -0.03 -0.91 -0.04 1.67 0.79 1x64A1 ARG 47 HG3 0.36 0.02 -0.15 -0.04 1.67 1.85 1x64A1 ARG 47 HD2 0.13 0.04 -0.09 -0.04 3.22 3.26 1x64A1 ARG 47 HD3 0.07 -0.18 0.11 -0.04 3.22 3.18 1x64A1 HIS 48 H -0.00 0.04 0.18 -0.55 8.41 8.07 1x64A1 HIS 48 HA 0.01 0.22 0.47 -0.75 4.63 4.57 1x64A1 HIS 48 HB2 0.03 -0.08 0.22 -0.04 3.26 3.40 1x64A1 HIS 48 HB3 0.02 -0.07 0.16 -0.04 3.20 3.27 1x64A1 HIS 48 HD2 0.01 0.22 0.18 -0.04 6.97 7.33 1x64A1 HIS 48 HE1 0.01 0.16 0.04 -0.04 7.75 7.92 1x64A1 PRO 49 HA 0.03 0.14 0.34 -0.51 4.44 4.45 1x64A1 PRO 49 HB2 0.03 0.06 -0.01 -0.04 2.28 2.31 1x64A1 PRO 49 HB3 0.02 0.07 -0.03 -0.04 2.02 2.04 1x64A1 PRO 49 HG2 0.01 0.02 0.00 -0.04 2.03 2.02 1x64A1 PRO 49 HG3 0.03 0.09 -0.01 -0.04 2.03 2.10 1x64A1 PRO 49 HD2 0.13 0.03 0.26 -0.04 3.68 4.06 1x64A1 PRO 49 HD3 0.15 0.40 0.10 -0.04 3.65 4.25 1x64A1 GLU 50 H 0.10 -0.13 -0.42 -0.55 8.60 7.60 1x64A1 GLU 50 HA 0.06 0.27 0.86 -0.75 4.29 4.73 1x64A1 GLU 50 HB2 0.02 0.06 0.01 -0.04 2.09 2.14 1x64A1 GLU 50 HB3 0.01 0.03 -0.09 -0.04 1.99 1.90 1x64A1 GLU 50 HG2 -0.01 -0.14 0.02 -0.04 2.34 2.16 1x64A1 GLU 50 HG3 0.02 0.05 -0.24 -0.04 2.34 2.13 1x64A1 CYS 51 H 0.15 -0.17 -0.14 -0.55 8.50 7.78 1x64A1 CYS 51 HA 0.08 0.19 0.40 -0.75 4.58 4.49 1x64A1 CYS 51 HB2 0.17 -0.15 0.14 -0.04 2.97 3.09 1x64A1 CYS 51 HB3 0.11 0.02 0.02 -0.04 2.97 3.08 1x64A1 PHE 52 H 0.23 0.28 -0.30 -0.55 8.34 8.00 1x64A1 PHE 52 HA -0.03 -0.01 0.30 -0.75 4.62 4.12 1x64A1 PHE 52 HB2 -0.01 0.27 0.02 -0.04 3.15 3.39 1x64A1 PHE 52 HB3 -0.01 -0.12 0.03 -0.04 3.06 2.93 1x64A1 PHE 52 HD2 -0.04 -0.08 -0.10 -0.04 7.28 7.01 1x64A1 PHE 52 HE2 -0.13 0.07 -0.20 -0.04 7.38 7.07 1x64A1 PHE 52 HZ -0.58 -0.03 -0.12 -0.04 7.32 6.55 1x64A1 VAL 53 H -0.17 0.26 0.28 -0.55 8.24 8.07 1x64A1 VAL 53 HA -0.15 0.07 0.37 -0.75 4.13 3.66 1x64A1 VAL 53 HB -0.05 -0.28 -0.64 -0.04 2.12 1.11 1x64A1 VAL 53 HG13 0.01 -0.03 -0.63 -0.04 0.97 0.28 1x64A1 VAL 53 HG23 -0.04 0.10 -0.10 -0.04 0.95 0.87 1x64A1 CYS 54 H -0.09 0.12 0.07 -0.55 8.50 8.06 1x64A1 CYS 54 HA -0.19 0.15 0.32 -0.75 4.58 4.10 1x64A1 CYS 54 HB2 -0.00 0.19 0.20 -0.04 2.97 3.31 1x64A1 CYS 54 HB3 0.01 -0.30 0.23 -0.04 2.97 2.87 1x64A1 ALA 55 H -0.34 0.15 0.24 -0.55 8.40 7.90 1x64A1 ALA 55 HA -0.15 0.29 0.83 -0.75 4.34 4.56 1x64A1 ALA 55 HB3 -0.48 0.04 0.15 -0.04 1.41 1.08 1x64A1 ASP 56 H -0.04 -0.30 0.08 -0.55 8.40 7.59 1x64A1 ASP 56 HA -0.06 0.36 0.95 -0.75 4.63 5.13 1x64A1 ASP 56 HB2 -0.18 -0.00 0.02 -0.04 2.71 2.51 1x64A1 ASP 56 HB3 -0.81 -0.11 0.06 -0.04 2.70 1.81 1x64A1 CYS 57 H 0.07 -0.29 0.12 -0.55 8.50 7.85 1x64A1 CYS 57 HA 0.06 0.37 0.86 -0.75 4.58 5.12 1x64A1 CYS 57 HB2 0.07 0.11 0.05 -0.04 2.97 3.16 1x64A1 CYS 57 HB3 0.25 0.07 -0.03 -0.04 2.97 3.22 1x64A1 ASN 58 H -0.00 -0.27 -0.19 -0.55 8.53 7.52 1x64A1 ASN 58 HA -0.04 0.33 0.24 -0.75 4.76 4.54 1x64A1 ASN 58 HB2 -0.01 -0.00 -0.36 -0.04 2.88 2.46 1x64A1 ASN 58 HB3 -0.00 0.15 0.17 -0.04 2.79 3.07 1x64A1 ASN 58 HD21 -0.00 -0.03 0.12 -0.04 7.03 7.08 1x64A1 ASN 58 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.72 1x64A1 LEU 59 H -0.01 -0.16 -0.00 -0.55 8.37 7.65 1x64A1 LEU 59 HA -0.00 0.29 0.71 -0.75 4.35 4.59 1x64A1 LEU 59 HB2 0.01 -0.10 -0.01 -0.04 1.64 1.51 1x64A1 LEU 59 HB3 -0.01 -0.06 -0.07 -0.04 1.64 1.46 1x64A1 LEU 59 HG -0.00 0.11 -0.01 -0.04 1.64 1.70 1x64A1 LEU 59 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 1x64A1 LEU 59 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.83 1x64A1 ASN 60 H 0.00 0.22 0.15 -0.55 8.53 8.35 1x64A1 ASN 60 HA -0.00 0.38 0.51 -0.75 4.76 4.90 1x64A1 ASN 60 HB2 0.03 -0.05 0.21 -0.04 2.88 3.02 1x64A1 ASN 60 HB3 0.05 -0.03 0.07 -0.04 2.79 2.84 1x64A1 ASN 60 HD21 0.06 0.10 0.01 -0.04 7.03 7.16 1x64A1 ASN 60 HD22 0.04 0.06 0.03 -0.04 7.74 7.83 1x64A1 LEU 61 H -0.14 0.30 0.05 -0.55 8.37 8.03 1x64A1 LEU 61 HA 0.01 0.02 0.35 -0.75 4.35 3.98 1x64A1 LEU 61 HB2 -0.64 0.04 -0.21 -0.04 1.64 0.78 1x64A1 LEU 61 HB3 -0.05 -0.00 -0.21 -0.04 1.64 1.34 1x64A1 LEU 61 HG -0.31 0.07 -0.19 -0.04 1.64 1.17 1x64A1 LEU 61 HD13 -0.40 -0.04 -0.25 -0.04 0.93 0.19 1x64A1 LEU 61 HD23 -0.06 -0.02 -0.31 -0.04 0.89 0.47 1x64A1 LYS 62 H 0.23 0.10 -0.23 -0.55 8.42 7.96 1x64A1 LYS 62 HA 0.39 0.03 0.25 -0.75 4.32 4.24 1x64A1 LYS 62 HB2 0.22 0.03 0.06 -0.04 1.87 2.14 1x64A1 LYS 62 HB3 0.14 -0.08 0.05 -0.04 1.79 1.85 1x64A1 LYS 62 HG2 0.06 0.02 -0.03 -0.04 1.46 1.48 1x64A1 LYS 62 HG3 0.08 0.07 -0.39 -0.04 1.46 1.18 1x64A1 LYS 62 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1x64A1 LYS 62 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1x64A1 LYS 62 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1x64A1 LYS 62 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.87 1x64A1 GLN 63 H 0.10 0.01 -0.23 -0.55 8.47 7.80 1x64A1 GLN 63 HA 0.07 0.11 0.54 -0.75 4.36 4.33 1x64A1 GLN 63 HB2 0.04 0.00 -0.02 -0.04 2.15 2.13 1x64A1 GLN 63 HB3 0.05 -0.01 0.05 -0.04 2.02 2.07 1x64A1 GLN 63 HG2 0.05 -0.03 0.02 -0.04 2.40 2.40 1x64A1 GLN 63 HG3 0.05 -0.07 0.02 -0.04 2.39 2.35 1x64A1 GLN 63 HE21 0.03 0.01 0.00 -0.04 6.97 6.97 1x64A1 GLN 63 HE22 0.02 -0.00 -0.00 -0.04 7.69 7.66 1x64A1 LYS 64 H 0.07 -0.04 -0.26 -0.55 8.42 7.64 1x64A1 LYS 64 HA 0.06 0.06 0.42 -0.75 4.32 4.11 1x64A1 LYS 64 HB2 0.04 0.02 0.03 -0.04 1.87 1.92 1x64A1 LYS 64 HB3 0.04 -0.18 0.11 -0.04 1.79 1.72 1x64A1 LYS 64 HG2 0.03 0.02 0.01 -0.04 1.46 1.48 1x64A1 LYS 64 HG3 0.03 0.07 0.03 -0.04 1.46 1.55 1x64A1 LYS 64 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.55 1x64A1 LYS 64 HD3 0.00 -0.10 0.01 -0.04 1.68 1.55 1x64A1 LYS 64 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 1x64A1 LYS 64 HE3 -0.00 -0.06 -0.02 -0.04 2.99 2.87 1x64A1 GLY 65 H 0.08 0.00 0.12 -0.55 8.43 8.09 1x64A1 GLY 65 HA2 0.07 0.19 0.65 -0.51 4.01 4.42 1x64A1 GLY 65 HA3 0.11 -0.02 0.38 -0.51 4.01 3.97 1x64A1 TYR 66 H 0.23 0.31 0.14 -0.55 8.29 8.42 1x64A1 TYR 66 HA 0.01 -0.01 0.37 -0.75 4.56 4.17 1x64A1 TYR 66 HB2 -0.22 -0.09 0.02 -0.04 3.06 2.73 1x64A1 TYR 66 HB3 0.10 0.14 -0.03 -0.04 2.98 3.14 1x64A1 TYR 66 HD2 -0.19 0.10 -0.18 -0.04 7.15 6.84 1x64A1 TYR 66 HE2 0.17 0.02 -0.12 -0.04 6.85 6.87 1x64A1 PHE 67 H 0.14 0.07 0.27 -0.55 8.34 8.27 1x64A1 PHE 67 HA -0.15 0.21 0.74 -0.75 4.62 4.66 1x64A1 PHE 67 HB2 0.02 0.13 -0.06 -0.04 3.15 3.20 1x64A1 PHE 67 HB3 0.05 -0.03 -0.12 -0.04 3.06 2.92 1x64A1 PHE 67 HD2 -0.04 0.03 -0.47 -0.04 7.28 6.75 1x64A1 PHE 67 HE2 -0.05 0.00 -0.10 -0.04 7.38 7.19 1x64A1 PHE 67 HZ -0.04 -0.00 -0.04 -0.04 7.32 7.19 1x64A1 PHE 68 H 0.21 0.24 0.03 -0.55 8.34 8.26 1x64A1 PHE 68 HA 0.18 0.31 0.87 -0.75 4.62 5.23 1x64A1 PHE 68 HB2 0.10 0.01 0.07 -0.04 3.15 3.28 1x64A1 PHE 68 HB3 0.10 -0.04 -0.02 -0.04 3.06 3.06 1x64A1 PHE 68 HD2 0.20 0.09 -0.18 -0.04 7.28 7.34 1x64A1 PHE 68 HE2 0.08 0.01 -0.04 -0.04 7.38 7.39 1x64A1 PHE 68 HZ -0.01 -0.13 0.01 -0.04 7.32 7.14 1x64A1 VAL 69 H 0.34 0.80 0.03 -0.55 8.24 8.86 1x64A1 VAL 69 HA 0.18 0.17 0.93 -0.75 4.13 4.66 1x64A1 VAL 69 HB 0.29 0.01 0.01 -0.04 2.12 2.38 1x64A1 VAL 69 HG13 0.02 0.03 -0.18 -0.04 0.97 0.79 1x64A1 VAL 69 HG23 0.15 -0.03 -0.25 -0.04 0.95 0.77 1x64A1 GLU 70 H 0.13 0.23 0.05 -0.55 8.60 8.46 1x64A1 GLU 70 HA 0.08 0.06 0.31 -0.75 4.29 3.98 1x64A1 GLU 70 HB2 0.12 0.23 0.09 -0.04 2.09 2.49 1x64A1 GLU 70 HB3 0.07 0.01 0.23 -0.04 1.99 2.26 1x64A1 GLU 70 HG2 0.06 0.01 0.00 -0.04 2.34 2.37 1x64A1 GLU 70 HG3 0.06 -0.02 -0.26 -0.04 2.34 2.08 1x64A1 GLY 71 H 0.16 0.06 -0.32 -0.55 8.43 7.78 1x64A1 GLY 71 HA2 0.10 -0.04 0.27 -0.51 4.01 3.84 1x64A1 GLY 71 HA3 0.09 0.18 0.55 -0.51 4.01 4.31 1x64A1 GLU 72 H 0.16 0.34 -0.90 -0.55 8.60 7.65 1x64A1 GLU 72 HA 0.04 0.07 0.56 -0.75 4.29 4.20 1x64A1 GLU 72 HB2 0.07 0.06 0.08 -0.04 2.09 2.26 1x64A1 GLU 72 HB3 0.17 0.07 0.02 -0.04 1.99 2.20 1x64A1 GLU 72 HG2 -0.13 0.01 0.06 -0.04 2.34 2.24 1x64A1 GLU 72 HG3 -0.45 0.04 0.14 -0.04 2.34 2.03 1x64A1 LEU 73 H -0.20 0.12 0.19 -0.55 8.37 7.92 1x64A1 LEU 73 HA -0.14 0.44 0.88 -0.75 4.35 4.78 1x64A1 LEU 73 HB2 -0.26 0.03 0.13 -0.04 1.64 1.50 1x64A1 LEU 73 HB3 -0.33 -0.09 0.05 -0.04 1.64 1.23 1x64A1 LEU 73 HG -0.43 0.04 -0.05 -0.04 1.64 1.16 1x64A1 LEU 73 HD13 -0.13 -0.02 -0.03 -0.04 0.93 0.71 1x64A1 LEU 73 HD23 -0.54 -0.05 0.04 -0.04 0.89 0.30 1x64A1 TYR 74 H -0.01 0.33 0.25 -0.55 8.29 8.32 1x64A1 TYR 74 HA -0.04 -0.17 0.61 -0.75 4.56 4.20 1x64A1 TYR 74 HB2 0.01 0.05 -0.19 -0.04 3.06 2.89 1x64A1 TYR 74 HB3 -0.02 -0.15 0.04 -0.04 2.98 2.81 1x64A1 TYR 74 HD2 -0.02 -0.17 -0.17 -0.04 7.15 6.75 1x64A1 TYR 74 HE2 -0.06 0.08 -0.10 -0.04 6.85 6.73 1x64A1 CYS 75 H 0.15 -0.01 0.20 -0.55 8.50 8.29 1x64A1 CYS 75 HA -0.00 0.31 0.54 -0.75 4.58 4.68 1x64A1 CYS 75 HB2 -0.04 0.06 0.12 -0.04 2.97 3.07 1x64A1 CYS 75 HB3 0.01 0.04 0.10 -0.04 2.97 3.07 1x64A1 GLU 76 H -0.07 0.21 0.15 -0.55 8.60 8.34 1x64A1 GLU 76 HA -0.75 0.15 0.31 -0.75 4.29 3.25 1x64A1 GLU 76 HB2 -0.01 0.02 0.20 -0.04 2.09 2.26 1x64A1 GLU 76 HB3 -0.09 -0.02 0.04 -0.04 1.99 1.88 1x64A1 GLU 76 HG2 -0.07 0.02 -0.02 -0.04 2.34 2.22 1x64A1 GLU 76 HG3 0.08 0.06 0.07 -0.04 2.34 2.51 1x64A1 THR 77 H -0.16 -0.02 -0.33 -0.55 8.28 7.22 1x64A1 THR 77 HA -0.16 0.17 0.38 -0.75 4.39 4.03 1x64A1 THR 77 HB -0.28 -0.21 0.10 -0.04 4.32 3.89 1x64A1 THR 77 HG23 -0.24 0.04 -0.13 -0.04 1.22 0.85 1x64A1 HIS 78 H -0.20 -0.04 -0.05 -0.55 8.41 7.57 1x64A1 HIS 78 HA -0.12 0.15 0.36 -0.75 4.63 4.27 1x64A1 HIS 78 HB2 0.02 -0.25 0.19 -0.04 3.26 3.18 1x64A1 HIS 78 HB3 -0.12 0.11 -0.01 -0.04 3.20 3.14 1x64A1 HIS 78 HD2 -0.06 0.10 -0.00 -0.04 6.97 6.96 1x64A1 HIS 78 HE1 0.01 0.06 -0.13 -0.04 7.75 7.64 1x64A1 ALA 79 H -0.09 0.39 -0.16 -0.55 8.40 7.99 1x64A1 ALA 79 HA -0.15 -0.02 0.22 -0.75 4.34 3.63 1x64A1 ALA 79 HB3 -0.65 -0.01 -0.25 -0.04 1.41 0.45 1x64A1 ARG 80 H -0.45 0.40 -0.38 -0.55 8.46 7.47 1x64A1 ARG 80 HA -0.11 -0.02 0.21 -0.75 4.34 3.66 1x64A1 ARG 80 HB2 -0.18 0.26 0.23 -0.04 1.90 2.17 1x64A1 ARG 80 HB3 -0.09 -0.06 -0.04 -0.04 1.80 1.56 1x64A1 ARG 80 HG2 -0.04 -0.07 0.03 -0.04 1.67 1.55 1x64A1 ARG 80 HG3 -0.28 0.01 0.13 -0.04 1.67 1.49 1x64A1 ARG 80 HD2 -0.05 -0.09 -0.01 -0.04 3.22 3.03 1x64A1 ARG 80 HD3 -0.10 -0.01 -0.03 -0.04 3.22 3.04 1x64A1 ALA 81 H -0.12 0.36 -0.41 -0.55 8.40 7.68 1x64A1 ALA 81 HA -0.05 0.01 0.41 -0.75 4.34 3.96 1x64A1 ALA 81 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 1x64A1 ARG 82 H -0.12 0.38 -0.11 -0.55 8.46 8.06 1x64A1 ARG 82 HA -0.08 0.07 0.50 -0.75 4.34 4.08 1x64A1 ARG 82 HB2 -0.11 -0.02 0.14 -0.04 1.90 1.87 1x64A1 ARG 82 HB3 -0.10 -0.04 -0.02 -0.04 1.80 1.60 1x64A1 ARG 82 HG2 -0.28 0.00 -0.04 -0.04 1.67 1.31 1x64A1 ARG 82 HG3 -0.26 0.05 -0.04 -0.04 1.67 1.38 1x64A1 ARG 82 HD2 -0.49 -0.06 -0.14 -0.04 3.22 2.48 1x64A1 ARG 82 HD3 -0.92 0.03 -0.11 -0.04 3.22 2.19 1x64A1 THR 83 H -0.00 0.57 0.01 -0.55 8.28 8.30 1x64A1 THR 83 HA 0.04 0.10 0.41 -0.75 4.39 4.19 1x64A1 THR 83 HB 0.14 -0.09 -0.01 -0.04 4.32 4.33 1x64A1 THR 83 HG23 0.22 0.04 -0.25 -0.04 1.22 1.19 1x64A1 SER 84 H -0.01 0.09 -1.31 -0.55 8.46 6.68 1x64A1 SER 84 HA 0.00 -0.11 0.38 -0.75 4.49 4.01 1x64A1 SER 84 HB2 -0.02 0.08 0.20 -0.04 3.95 4.17 1x64A1 SER 84 HB3 -0.01 0.06 0.11 -0.04 3.93 4.04 1x64A1 GLY 85 H 0.02 0.02 0.23 -0.55 8.43 8.15 1x64A1 GLY 85 HA2 0.01 -0.05 0.39 -0.51 4.01 3.85 1x64A1 GLY 85 HA3 0.01 0.01 0.50 -0.51 4.01 4.02 1x64A1 PRO 86 HA 0.02 0.06 0.37 -0.51 4.44 4.39 1x64A1 PRO 86 HB2 0.02 0.06 0.03 -0.04 2.28 2.35 1x64A1 PRO 86 HB3 0.04 0.03 0.12 -0.04 2.02 2.16 1x64A1 PRO 86 HG2 0.02 -0.02 0.01 -0.04 2.03 2.00 1x64A1 PRO 86 HG3 0.04 -0.01 0.07 -0.04 2.03 2.09 1x64A1 PRO 86 HD2 0.02 -0.03 0.24 -0.04 3.68 3.88 1x64A1 PRO 86 HD3 0.04 0.34 0.25 -0.04 3.65 4.25 1x64A1 SER 87 H 0.02 0.06 0.13 -0.55 8.46 8.13 1x64A1 SER 87 HA 0.01 0.17 0.64 -0.75 4.49 4.56 1x64A1 SER 87 HB2 0.01 -0.00 0.07 -0.04 3.95 3.99 1x64A1 SER 87 HB3 0.01 0.04 0.07 -0.04 3.93 4.01 1x64A1 SER 88 H 0.01 0.13 0.12 -0.55 8.46 8.17 1x64A1 SER 88 HA 0.00 0.03 0.46 -0.75 4.49 4.23 1x64A1 SER 88 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 1x64A1 SER 88 HB3 0.00 0.02 0.12 -0.04 3.93 4.04 1x64A1 GLY 89 H 0.00 0.15 0.14 -0.55 8.43 8.18 1x64A1 GLY 89 HA2 0.00 0.24 0.73 -0.51 4.01 4.47 1x64A1 GLY 89 HA3 0.00 0.06 0.13 -0.51 4.01 3.69