============================================================================= 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 -15.252 -2.725 21.929 -99.200 -91.000 TYR 46 0.840 -10.101 -9.515 -3.570 -99.200 -91.000 HIS 48 0.900 -13.469 -0.441 1.587 -99.200 -91.000 PHE 52 1.000 -4.562 -0.489 -4.700 -99.200 -91.000 TYR 66 0.840 -0.685 -3.715 -8.423 -99.200 -91.000 PHE 67 1.000 6.455 -0.891 -8.071 -99.200 -91.000 PHE 68 1.000 0.609 -6.343 -3.746 -99.200 -91.000 TYR 74 0.840 5.737 0.516 0.804 -99.200 -91.000 HIS 78 0.900 7.560 6.965 -0.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x64A20 GLY 1 HA2 -0.00 -0.07 0.22 -0.51 4.01 3.65 1x64A20 GLY 1 HA3 -0.00 -0.03 0.16 -0.51 4.01 3.63 1x64A20 SER 2 H -0.00 0.24 0.12 -0.55 8.46 8.27 1x64A20 SER 2 HA -0.00 0.11 0.63 -0.75 4.49 4.48 1x64A20 SER 2 HB2 -0.00 -0.08 0.12 -0.04 3.95 3.95 1x64A20 SER 2 HB3 -0.00 0.13 -0.25 -0.04 3.93 3.77 1x64A20 SER 3 H -0.00 0.16 0.12 -0.55 8.46 8.19 1x64A20 SER 3 HA -0.00 0.02 0.32 -0.75 4.49 4.07 1x64A20 SER 3 HB2 -0.00 0.09 -0.31 -0.04 3.95 3.68 1x64A20 SER 3 HB3 -0.00 0.01 0.27 -0.04 3.93 4.17 1x64A20 GLY 4 H -0.00 0.06 -0.33 -0.55 8.43 7.61 1x64A20 GLY 4 HA2 -0.00 0.22 0.91 -0.51 4.01 4.63 1x64A20 GLY 4 HA3 -0.00 0.02 0.21 -0.51 4.01 3.73 1x64A20 SER 5 H -0.00 0.31 -0.02 -0.55 8.46 8.21 1x64A20 SER 5 HA -0.00 0.15 0.83 -0.75 4.49 4.72 1x64A20 SER 5 HB2 -0.00 0.06 -0.04 -0.04 3.95 3.92 1x64A20 SER 5 HB3 -0.00 0.02 -0.14 -0.04 3.93 3.76 1x64A20 SER 6 H -0.00 0.20 0.15 -0.55 8.46 8.26 1x64A20 SER 6 HA -0.00 0.20 0.96 -0.75 4.49 4.89 1x64A20 SER 6 HB2 -0.00 -0.00 -0.00 -0.04 3.95 3.90 1x64A20 SER 6 HB3 -0.00 0.04 0.07 -0.04 3.93 4.00 1x64A20 GLY 7 H -0.00 0.20 0.19 -0.55 8.43 8.28 1x64A20 GLY 7 HA2 -0.00 0.21 0.90 -0.51 4.01 4.61 1x64A20 GLY 7 HA3 -0.00 0.02 0.25 -0.51 4.01 3.78 1x64A20 VAL 8 H -0.00 0.24 0.11 -0.55 8.24 8.04 1x64A20 VAL 8 HA -0.00 0.10 0.76 -0.75 4.13 4.24 1x64A20 VAL 8 HB -0.00 0.07 -0.03 -0.04 2.12 2.11 1x64A20 VAL 8 HG13 -0.00 -0.01 -0.31 -0.04 0.97 0.60 1x64A20 VAL 8 HG23 -0.00 -0.00 -0.00 -0.04 0.95 0.91 1x64A20 ARG 9 H -0.00 0.14 0.12 -0.55 8.46 8.16 1x64A20 ARG 9 HA -0.00 0.09 0.69 -0.75 4.34 4.37 1x64A20 ARG 9 HB2 -0.00 -0.03 0.14 -0.04 1.90 1.97 1x64A20 ARG 9 HB3 -0.00 0.07 -0.05 -0.04 1.80 1.78 1x64A20 ARG 9 HG2 -0.00 0.01 -0.00 -0.04 1.67 1.64 1x64A20 ARG 9 HG3 -0.00 0.04 0.02 -0.04 1.67 1.69 1x64A20 ARG 9 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.15 1x64A20 ARG 9 HD3 -0.00 0.02 -0.05 -0.04 3.22 3.15 1x64A20 ALA 10 H -0.00 0.16 0.21 -0.55 8.40 8.22 1x64A20 ALA 10 HA -0.00 0.19 0.92 -0.75 4.34 4.70 1x64A20 ALA 10 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 1x64A20 PRO 11 HA -0.00 0.06 0.44 -0.51 4.44 4.42 1x64A20 PRO 11 HB2 0.00 0.02 -0.04 -0.04 2.28 2.22 1x64A20 PRO 11 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1x64A20 PRO 11 HG2 0.00 0.02 0.04 -0.04 2.03 2.06 1x64A20 PRO 11 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 1x64A20 PRO 11 HD2 0.00 0.09 0.22 -0.04 3.68 3.95 1x64A20 PRO 11 HD3 0.00 0.16 0.19 -0.04 3.65 3.96 1x64A20 VAL 12 H -0.00 0.18 0.17 -0.55 8.24 8.04 1x64A20 VAL 12 HA -0.00 0.15 0.84 -0.75 4.13 4.37 1x64A20 VAL 12 HB -0.00 0.08 -0.12 -0.04 2.12 2.04 1x64A20 VAL 12 HG13 -0.00 -0.01 0.01 -0.04 0.97 0.93 1x64A20 VAL 12 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.83 1x64A20 THR 13 H 0.00 0.17 0.12 -0.55 8.28 8.02 1x64A20 THR 13 HA 0.01 -0.01 0.60 -0.75 4.39 4.24 1x64A20 THR 13 HB 0.01 -0.01 0.10 -0.04 4.32 4.38 1x64A20 THR 13 HG23 0.01 0.01 0.09 -0.04 1.22 1.28 1x64A20 LYS 14 H 0.01 0.03 0.28 -0.55 8.42 8.19 1x64A20 LYS 14 HA -0.02 0.23 0.87 -0.75 4.32 4.64 1x64A20 LYS 14 HB2 -0.02 0.00 0.06 -0.04 1.87 1.87 1x64A20 LYS 14 HB3 -0.01 0.04 -0.01 -0.04 1.79 1.77 1x64A20 LYS 14 HG2 0.01 -0.10 0.18 -0.04 1.46 1.50 1x64A20 LYS 14 HG3 0.01 -0.00 -0.11 -0.04 1.46 1.32 1x64A20 LYS 14 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 1x64A20 LYS 14 HD3 -0.00 0.04 0.03 -0.04 1.68 1.72 1x64A20 LYS 14 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1x64A20 LYS 14 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1x64A20 VAL 15 H 0.02 -0.11 0.16 -0.55 8.24 7.76 1x64A20 VAL 15 HA 0.08 0.06 0.47 -0.75 4.13 3.99 1x64A20 VAL 15 HB 0.04 0.06 0.05 -0.04 2.12 2.23 1x64A20 VAL 15 HG13 0.02 -0.01 0.08 -0.04 0.97 1.03 1x64A20 VAL 15 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 1x64A20 HIS 16 H 0.18 0.22 0.26 -0.55 8.41 8.53 1x64A20 HIS 16 HA 0.00 0.11 0.50 -0.75 4.63 4.49 1x64A20 HIS 16 HB2 0.00 -0.05 0.12 -0.04 3.26 3.30 1x64A20 HIS 16 HB3 0.00 0.17 -0.38 -0.04 3.20 2.94 1x64A20 HIS 16 HD2 0.00 -0.05 0.02 -0.04 6.97 6.90 1x64A20 HIS 16 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 1x64A20 GLY 17 H -0.10 0.19 0.14 -0.55 8.43 8.11 1x64A20 GLY 17 HA2 -0.38 0.01 0.32 -0.51 4.01 3.45 1x64A20 GLY 17 HA3 -0.21 0.19 0.82 -0.51 4.01 4.29 1x64A20 GLY 18 H -0.10 0.12 0.01 -0.55 8.43 7.91 1x64A20 GLY 18 HA2 -0.04 0.08 0.36 -0.51 4.01 3.90 1x64A20 GLY 18 HA3 -0.03 0.10 0.43 -0.51 4.01 3.99 1x64A20 ALA 19 H -0.04 0.19 0.08 -0.55 8.40 8.08 1x64A20 ALA 19 HA -0.02 0.17 0.95 -0.75 4.34 4.68 1x64A20 ALA 19 HB3 -0.03 0.00 0.11 -0.04 1.41 1.46 1x64A20 GLY 20 H -0.01 0.20 0.02 -0.55 8.43 8.08 1x64A20 GLY 20 HA2 -0.01 -0.01 0.30 -0.51 4.01 3.78 1x64A20 GLY 20 HA3 -0.01 0.15 0.63 -0.51 4.01 4.28 1x64A20 SER 21 H -0.01 0.18 0.08 -0.55 8.46 8.16 1x64A20 SER 21 HA -0.01 0.07 0.69 -0.75 4.49 4.49 1x64A20 SER 21 HB2 -0.01 0.04 -0.22 -0.04 3.95 3.72 1x64A20 SER 21 HB3 -0.01 0.01 0.12 -0.04 3.93 4.01 1x64A20 ALA 22 H -0.01 0.11 0.09 -0.55 8.40 8.04 1x64A20 ALA 22 HA -0.01 0.13 0.49 -0.75 4.34 4.19 1x64A20 ALA 22 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.44 1x64A20 GLN 23 H -0.02 0.14 0.15 -0.55 8.47 8.19 1x64A20 GLN 23 HA -0.04 0.32 0.89 -0.75 4.36 4.78 1x64A20 GLN 23 HB2 -0.02 0.01 0.05 -0.04 2.15 2.15 1x64A20 GLN 23 HB3 -0.03 0.00 0.09 -0.04 2.02 2.04 1x64A20 GLN 23 HG2 -0.05 0.00 0.17 -0.04 2.40 2.48 1x64A20 GLN 23 HG3 -0.04 0.05 0.08 -0.04 2.39 2.45 1x64A20 GLN 23 HE21 -0.04 0.00 0.04 -0.04 6.97 6.93 1x64A20 GLN 23 HE22 -0.02 -0.00 0.02 -0.04 7.69 7.64 1x64A20 ARG 24 H -0.03 0.03 -0.21 -0.55 8.46 7.70 1x64A20 ARG 24 HA -0.03 0.16 0.53 -0.75 4.34 4.24 1x64A20 ARG 24 HB2 -0.02 -0.06 0.06 -0.04 1.90 1.84 1x64A20 ARG 24 HB3 -0.02 0.05 0.15 -0.04 1.80 1.94 1x64A20 ARG 24 HG2 -0.01 0.02 0.03 -0.04 1.67 1.67 1x64A20 ARG 24 HG3 -0.02 0.06 0.04 -0.04 1.67 1.71 1x64A20 ARG 24 HD2 -0.02 -0.10 0.04 -0.04 3.22 3.10 1x64A20 ARG 24 HD3 -0.01 0.05 -0.00 -0.04 3.22 3.21 1x64A20 MET 25 H -0.05 0.12 -0.85 -0.55 8.47 7.14 1x64A20 MET 25 HA -0.08 0.12 0.53 -0.75 4.52 4.34 1x64A20 MET 25 HB2 -0.04 0.26 0.20 -0.04 2.15 2.52 1x64A20 MET 25 HB3 -0.03 -0.08 -0.35 -0.04 2.03 1.53 1x64A20 MET 25 HG2 -0.05 0.03 -0.38 -0.04 2.63 2.19 1x64A20 MET 25 HG3 -0.02 -0.04 -0.28 -0.04 2.56 2.18 1x64A20 MET 25 HE3 -0.04 -0.02 -0.11 -0.04 2.10 1.89 1x64A20 PRO 26 HA -0.26 0.08 0.42 -0.51 4.44 4.17 1x64A20 PRO 26 HB2 -0.37 -0.03 -0.17 -0.04 2.28 1.67 1x64A20 PRO 26 HB3 -0.90 0.08 0.01 -0.04 2.02 1.17 1x64A20 PRO 26 HG2 -0.11 -0.05 -0.00 -0.04 2.03 1.83 1x64A20 PRO 26 HG3 -0.19 0.04 -0.03 -0.04 2.03 1.82 1x64A20 PRO 26 HD2 -0.08 0.23 0.22 -0.04 3.68 4.00 1x64A20 PRO 26 HD3 -0.16 0.15 0.11 -0.04 3.65 3.71 1x64A20 LEU 27 H -0.14 0.18 0.13 -0.55 8.37 8.00 1x64A20 LEU 27 HA -0.08 0.03 0.69 -0.75 4.35 4.23 1x64A20 LEU 27 HB2 -0.06 0.03 0.07 -0.04 1.64 1.64 1x64A20 LEU 27 HB3 -0.04 0.06 0.06 -0.04 1.64 1.68 1x64A20 LEU 27 HG -0.02 0.04 -0.05 -0.04 1.64 1.57 1x64A20 LEU 27 HD13 -0.02 0.08 -0.47 -0.04 0.93 0.48 1x64A20 LEU 27 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 1x64A20 CYS 28 H -0.15 0.22 -0.08 -0.55 8.50 7.94 1x64A20 CYS 28 HA -0.12 0.11 0.27 -0.75 4.58 4.09 1x64A20 CYS 28 HB2 -0.70 0.21 0.15 -0.04 2.97 2.58 1x64A20 CYS 28 HB3 -0.08 -0.26 0.14 -0.04 2.97 2.73 1x64A20 ASP 29 H 0.00 -0.01 0.33 -0.55 8.40 8.17 1x64A20 ASP 29 HA 0.02 0.31 0.90 -0.75 4.63 5.10 1x64A20 ASP 29 HB2 0.05 0.07 0.11 -0.04 2.71 2.90 1x64A20 ASP 29 HB3 0.05 -0.05 0.11 -0.04 2.70 2.76 1x64A20 LYS 30 H 0.04 -0.17 0.20 -0.55 8.42 7.94 1x64A20 LYS 30 HA 0.02 0.21 0.50 -0.75 4.32 4.29 1x64A20 LYS 30 HB2 0.05 -0.01 0.13 -0.04 1.87 2.00 1x64A20 LYS 30 HB3 0.08 -0.18 0.17 -0.04 1.79 1.81 1x64A20 LYS 30 HG2 0.04 -0.02 0.01 -0.04 1.46 1.46 1x64A20 LYS 30 HG3 0.02 0.08 -0.04 -0.04 1.46 1.48 1x64A20 LYS 30 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1x64A20 LYS 30 HD3 0.00 0.09 0.04 -0.04 1.68 1.78 1x64A20 LYS 30 HE2 -0.04 0.05 -0.00 -0.04 2.99 2.96 1x64A20 LYS 30 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 1x64A20 CYS 31 H 0.07 -0.21 -0.00 -0.55 8.50 7.82 1x64A20 CYS 31 HA 0.04 0.33 0.84 -0.75 4.58 5.03 1x64A20 CYS 31 HB2 0.06 0.10 -0.01 -0.04 2.97 3.08 1x64A20 CYS 31 HB3 0.07 0.02 -0.03 -0.04 2.97 2.99 1x64A20 GLY 32 H 0.04 -0.30 -0.24 -0.55 8.43 7.39 1x64A20 GLY 32 HA2 0.00 0.37 0.09 -0.51 4.01 3.97 1x64A20 GLY 32 HA3 0.02 0.20 0.43 -0.51 4.01 4.15 1x64A20 SER 33 H 0.09 -0.12 -0.06 -0.55 8.46 7.84 1x64A20 SER 33 HA 0.05 0.23 0.88 -0.75 4.49 4.91 1x64A20 SER 33 HB2 0.23 -0.15 0.05 -0.04 3.95 4.03 1x64A20 SER 33 HB3 0.12 0.12 -0.04 -0.04 3.93 4.09 1x64A20 GLY 34 H 0.03 0.19 0.09 -0.55 8.43 8.20 1x64A20 GLY 34 HA2 -0.01 0.04 0.29 -0.51 4.01 3.81 1x64A20 GLY 34 HA3 0.02 0.04 0.27 -0.51 4.01 3.83 1x64A20 ILE 35 H -0.03 0.42 0.17 -0.55 8.25 8.26 1x64A20 ILE 35 HA 0.20 0.13 0.92 -0.75 4.18 4.68 1x64A20 ILE 35 HB -0.07 0.11 0.10 -0.04 1.89 1.99 1x64A20 ILE 35 HG12 -1.01 -0.07 -0.01 -0.04 1.49 0.36 1x64A20 ILE 35 HG13 -0.26 0.02 -0.01 -0.04 1.21 0.92 1x64A20 ILE 35 HG23 0.07 -0.06 -0.16 -0.04 0.93 0.74 1x64A20 ILE 35 HD13 -0.22 -0.07 -0.42 -0.04 0.88 0.13 1x64A20 VAL 36 H 0.08 0.25 0.07 -0.55 8.24 8.09 1x64A20 VAL 36 HA 0.01 0.09 0.65 -0.75 4.13 4.14 1x64A20 VAL 36 HB 0.01 0.08 -0.22 -0.04 2.12 1.94 1x64A20 VAL 36 HG13 0.02 0.00 -0.01 -0.04 0.97 0.94 1x64A20 VAL 36 HG23 0.01 0.01 -0.12 -0.04 0.95 0.80 1x64A20 GLY 37 H 0.02 0.19 -0.01 -0.55 8.43 8.08 1x64A20 GLY 37 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 1x64A20 GLY 37 HA3 0.02 0.25 0.92 -0.51 4.01 4.69 1x64A20 ALA 38 H 0.05 0.14 -0.30 -0.55 8.40 7.74 1x64A20 ALA 38 HA 0.02 0.12 0.63 -0.75 4.34 4.37 1x64A20 ALA 38 HB3 0.03 0.00 -0.05 -0.04 1.41 1.35 1x64A20 VAL 39 H 0.02 0.28 0.13 -0.55 8.24 8.13 1x64A20 VAL 39 HA 0.05 0.11 0.74 -0.75 4.13 4.27 1x64A20 VAL 39 HB 0.04 -0.01 -0.29 -0.04 2.12 1.82 1x64A20 VAL 39 HG13 0.08 0.01 -0.17 -0.04 0.97 0.85 1x64A20 VAL 39 HG23 0.04 -0.01 -0.20 -0.04 0.95 0.74 1x64A20 VAL 40 H -0.07 0.39 0.11 -0.55 8.24 8.12 1x64A20 VAL 40 HA -0.21 0.18 0.88 -0.75 4.13 4.23 1x64A20 VAL 40 HB -0.40 0.12 0.08 -0.04 2.12 1.88 1x64A20 VAL 40 HG13 -0.94 -0.02 -0.17 -0.04 0.97 -0.20 1x64A20 VAL 40 HG23 -0.10 -0.00 -0.27 -0.04 0.95 0.53 1x64A20 LYS 41 H -0.26 0.26 0.03 -0.55 8.42 7.90 1x64A20 LYS 41 HA -0.40 0.09 1.03 -0.75 4.32 4.28 1x64A20 LYS 41 HB2 -1.51 -0.07 -0.09 -0.04 1.87 0.15 1x64A20 LYS 41 HB3 -0.49 -0.05 0.02 -0.04 1.79 1.23 1x64A20 LYS 41 HG2 -0.40 0.07 -0.74 -0.04 1.46 0.34 1x64A20 LYS 41 HG3 -0.82 0.10 -0.52 -0.04 1.46 0.18 1x64A20 LYS 41 HD2 -0.86 -0.09 -0.16 -0.04 1.69 0.55 1x64A20 LYS 41 HD3 -0.28 -0.02 -0.11 -0.04 1.68 1.23 1x64A20 LYS 41 HE2 -0.21 0.39 -0.14 -0.04 2.99 2.99 1x64A20 LYS 41 HE3 -0.28 -0.01 -0.16 -0.04 2.99 2.50 1x64A20 ALA 42 H -0.26 0.11 0.00 -0.55 8.40 7.70 1x64A20 ALA 42 HA -0.34 0.17 0.53 -0.75 4.34 3.94 1x64A20 ALA 42 HB3 -0.49 -0.01 0.05 -0.04 1.41 0.92 1x64A20 ARG 43 H -0.04 -0.05 0.05 -0.55 8.46 7.87 1x64A20 ARG 43 HA -0.05 0.27 0.78 -0.75 4.34 4.59 1x64A20 ARG 43 HB2 -0.38 -0.18 0.21 -0.04 1.90 1.51 1x64A20 ARG 43 HB3 -0.16 0.07 0.04 -0.04 1.80 1.71 1x64A20 ARG 43 HG2 -0.00 0.08 -0.03 -0.04 1.67 1.67 1x64A20 ARG 43 HG3 0.18 -0.04 -0.15 -0.04 1.67 1.62 1x64A20 ARG 43 HD2 -1.03 -0.03 -0.04 -0.04 3.22 2.08 1x64A20 ARG 43 HD3 -0.37 0.01 -0.01 -0.04 3.22 2.81 1x64A20 ASP 44 H -0.17 -0.06 0.17 -0.55 8.40 7.79 1x64A20 ASP 44 HA -0.07 0.29 0.88 -0.75 4.63 4.98 1x64A20 ASP 44 HB2 0.00 0.04 0.06 -0.04 2.71 2.77 1x64A20 ASP 44 HB3 -0.06 0.03 -0.05 -0.04 2.70 2.58 1x64A20 LYS 45 H -0.07 -0.21 0.13 -0.55 8.42 7.72 1x64A20 LYS 45 HA 0.20 0.22 0.65 -0.75 4.32 4.63 1x64A20 LYS 45 HB2 0.16 -0.10 0.11 -0.04 1.87 2.00 1x64A20 LYS 45 HB3 0.14 0.07 0.06 -0.04 1.79 2.02 1x64A20 LYS 45 HG2 0.10 0.07 0.03 -0.04 1.46 1.62 1x64A20 LYS 45 HG3 0.07 -0.04 0.02 -0.04 1.46 1.47 1x64A20 LYS 45 HD2 0.11 0.01 0.05 -0.04 1.69 1.83 1x64A20 LYS 45 HD3 0.09 0.04 0.03 -0.04 1.68 1.80 1x64A20 LYS 45 HE2 0.34 -0.11 0.02 -0.04 2.99 3.21 1x64A20 LYS 45 HE3 0.17 0.04 0.04 -0.04 2.99 3.20 1x64A20 TYR 46 H 0.25 0.23 0.16 -0.55 8.29 8.39 1x64A20 TYR 46 HA -0.09 0.20 0.83 -0.75 4.56 4.75 1x64A20 TYR 46 HB2 -0.07 0.02 -0.14 -0.04 3.06 2.83 1x64A20 TYR 46 HB3 -0.09 -0.06 -0.18 -0.04 2.98 2.61 1x64A20 TYR 46 HD2 -0.05 -0.13 -0.22 -0.04 7.15 6.71 1x64A20 TYR 46 HE2 -0.04 0.14 -0.07 -0.04 6.85 6.84 1x64A20 ARG 47 H -0.08 0.55 0.12 -0.55 8.46 8.50 1x64A20 ARG 47 HA -0.00 -0.10 0.83 -0.75 4.34 4.32 1x64A20 ARG 47 HB2 0.05 0.16 0.08 -0.04 1.90 2.15 1x64A20 ARG 47 HB3 0.22 -0.10 0.06 -0.04 1.80 1.94 1x64A20 ARG 47 HG2 0.11 0.03 -0.87 -0.04 1.67 0.90 1x64A20 ARG 47 HG3 0.36 0.02 -0.12 -0.04 1.67 1.89 1x64A20 ARG 47 HD2 0.12 0.01 0.01 -0.04 3.22 3.32 1x64A20 ARG 47 HD3 0.08 -0.26 0.24 -0.04 3.22 3.23 1x64A20 HIS 48 H 0.01 -0.01 0.22 -0.55 8.41 8.09 1x64A20 HIS 48 HA 0.01 0.24 0.48 -0.75 4.63 4.61 1x64A20 HIS 48 HB2 0.04 -0.11 0.25 -0.04 3.26 3.40 1x64A20 HIS 48 HB3 0.03 -0.06 0.17 -0.04 3.20 3.30 1x64A20 HIS 48 HD2 0.01 0.20 0.17 -0.04 6.97 7.31 1x64A20 HIS 48 HE1 0.01 0.06 0.09 -0.04 7.75 7.87 1x64A20 PRO 49 HA 0.04 0.15 0.34 -0.51 4.44 4.46 1x64A20 PRO 49 HB2 0.03 0.06 -0.01 -0.04 2.28 2.33 1x64A20 PRO 49 HB3 0.03 0.06 -0.02 -0.04 2.02 2.05 1x64A20 PRO 49 HG2 0.02 0.02 0.00 -0.04 2.03 2.04 1x64A20 PRO 49 HG3 0.04 0.09 -0.00 -0.04 2.03 2.12 1x64A20 PRO 49 HD2 0.16 0.03 0.26 -0.04 3.68 4.09 1x64A20 PRO 49 HD3 0.16 0.39 0.09 -0.04 3.65 4.25 1x64A20 GLU 50 H 0.11 -0.14 -0.43 -0.55 8.60 7.58 1x64A20 GLU 50 HA 0.06 0.28 0.86 -0.75 4.29 4.74 1x64A20 GLU 50 HB2 0.02 0.07 0.02 -0.04 2.09 2.15 1x64A20 GLU 50 HB3 0.01 0.03 -0.09 -0.04 1.99 1.90 1x64A20 GLU 50 HG2 0.01 -0.23 0.02 -0.04 2.34 2.10 1x64A20 GLU 50 HG3 0.01 0.05 -0.22 -0.04 2.34 2.14 1x64A20 CYS 51 H 0.15 -0.18 -0.12 -0.55 8.50 7.80 1x64A20 CYS 51 HA 0.07 0.19 0.42 -0.75 4.58 4.51 1x64A20 CYS 51 HB2 0.18 -0.14 0.19 -0.04 2.97 3.15 1x64A20 CYS 51 HB3 0.11 0.00 0.09 -0.04 2.97 3.12 1x64A20 PHE 52 H 0.23 0.29 -0.27 -0.55 8.34 8.05 1x64A20 PHE 52 HA -0.03 -0.02 0.31 -0.75 4.62 4.12 1x64A20 PHE 52 HB2 -0.00 0.24 0.01 -0.04 3.15 3.35 1x64A20 PHE 52 HB3 -0.00 -0.07 -0.01 -0.04 3.06 2.94 1x64A20 PHE 52 HD2 -0.03 -0.10 -0.22 -0.04 7.28 6.88 1x64A20 PHE 52 HE2 -0.10 0.18 -0.17 -0.04 7.38 7.26 1x64A20 PHE 52 HZ -0.45 -0.02 -0.07 -0.04 7.32 6.74 1x64A20 VAL 53 H -0.20 0.25 0.30 -0.55 8.24 8.03 1x64A20 VAL 53 HA -0.16 0.06 0.34 -0.75 4.13 3.62 1x64A20 VAL 53 HB -0.05 -0.28 -0.63 -0.04 2.12 1.12 1x64A20 VAL 53 HG13 0.01 -0.03 -0.60 -0.04 0.97 0.31 1x64A20 VAL 53 HG23 -0.05 0.12 -0.10 -0.04 0.95 0.88 1x64A20 CYS 54 H -0.08 0.12 0.05 -0.55 8.50 8.05 1x64A20 CYS 54 HA -0.19 0.15 0.33 -0.75 4.58 4.12 1x64A20 CYS 54 HB2 0.00 0.19 0.20 -0.04 2.97 3.32 1x64A20 CYS 54 HB3 0.02 -0.31 0.23 -0.04 2.97 2.87 1x64A20 ALA 55 H -0.24 0.13 0.27 -0.55 8.40 8.01 1x64A20 ALA 55 HA -0.13 0.29 0.84 -0.75 4.34 4.59 1x64A20 ALA 55 HB3 -0.38 0.03 0.14 -0.04 1.41 1.16 1x64A20 ASP 56 H 0.01 -0.30 0.09 -0.55 8.40 7.66 1x64A20 ASP 56 HA -0.06 0.36 0.95 -0.75 4.63 5.13 1x64A20 ASP 56 HB2 -0.24 -0.01 0.02 -0.04 2.71 2.44 1x64A20 ASP 56 HB3 -0.78 -0.11 0.06 -0.04 2.70 1.83 1x64A20 CYS 57 H 0.08 -0.29 0.12 -0.55 8.50 7.87 1x64A20 CYS 57 HA 0.06 0.37 0.86 -0.75 4.58 5.12 1x64A20 CYS 57 HB2 0.07 0.11 0.05 -0.04 2.97 3.16 1x64A20 CYS 57 HB3 0.25 0.07 -0.03 -0.04 2.97 3.22 1x64A20 ASN 58 H 0.01 -0.27 -0.19 -0.55 8.53 7.53 1x64A20 ASN 58 HA -0.04 0.35 0.24 -0.75 4.76 4.56 1x64A20 ASN 58 HB2 -0.01 0.00 -0.35 -0.04 2.88 2.49 1x64A20 ASN 58 HB3 -0.00 0.17 0.17 -0.04 2.79 3.08 1x64A20 ASN 58 HD21 -0.00 0.05 -0.01 -0.04 7.03 7.02 1x64A20 ASN 58 HD22 -0.00 -0.04 0.13 -0.04 7.74 7.79 1x64A20 LEU 59 H -0.00 -0.16 -0.01 -0.55 8.37 7.65 1x64A20 LEU 59 HA -0.00 0.28 0.70 -0.75 4.35 4.58 1x64A20 LEU 59 HB2 0.01 -0.06 -0.02 -0.04 1.64 1.54 1x64A20 LEU 59 HB3 -0.01 -0.08 -0.04 -0.04 1.64 1.47 1x64A20 LEU 59 HG 0.00 0.11 0.01 -0.04 1.64 1.71 1x64A20 LEU 59 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.83 1x64A20 LEU 59 HD23 0.01 0.04 -0.13 -0.04 0.89 0.76 1x64A20 ASN 60 H 0.01 0.21 0.17 -0.55 8.53 8.37 1x64A20 ASN 60 HA 0.00 0.42 0.52 -0.75 4.76 4.94 1x64A20 ASN 60 HB2 0.03 0.05 0.22 -0.04 2.88 3.15 1x64A20 ASN 60 HB3 0.05 -0.11 0.20 -0.04 2.79 2.89 1x64A20 ASN 60 HD21 0.05 0.02 0.03 -0.04 7.03 7.09 1x64A20 ASN 60 HD22 0.09 0.06 -0.00 -0.04 7.74 7.85 1x64A20 LEU 61 H -0.17 0.29 -0.03 -0.55 8.37 7.91 1x64A20 LEU 61 HA 0.02 0.07 0.46 -0.75 4.35 4.14 1x64A20 LEU 61 HB2 -0.90 0.01 -0.10 -0.04 1.64 0.60 1x64A20 LEU 61 HB3 -0.08 0.03 0.03 -0.04 1.64 1.58 1x64A20 LEU 61 HG -0.27 0.11 -0.20 -0.04 1.64 1.24 1x64A20 LEU 61 HD13 -0.33 0.01 -0.34 -0.04 0.93 0.23 1x64A20 LEU 61 HD23 -0.03 -0.04 -0.37 -0.04 0.89 0.41 1x64A20 LYS 62 H 0.19 0.02 -0.67 -0.55 8.42 7.41 1x64A20 LYS 62 HA 0.42 0.09 0.35 -0.75 4.32 4.43 1x64A20 LYS 62 HB2 0.23 0.05 0.04 -0.04 1.87 2.14 1x64A20 LYS 62 HB3 0.14 -0.09 0.09 -0.04 1.79 1.89 1x64A20 LYS 62 HG2 0.07 0.01 -0.03 -0.04 1.46 1.47 1x64A20 LYS 62 HG3 0.08 0.06 -0.39 -0.04 1.46 1.17 1x64A20 LYS 62 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 1x64A20 LYS 62 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 1x64A20 LYS 62 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1x64A20 LYS 62 HE3 0.02 0.02 -0.11 -0.04 2.99 2.89 1x64A20 GLN 63 H 0.11 0.04 -0.03 -0.55 8.47 8.04 1x64A20 GLN 63 HA 0.08 0.14 0.49 -0.75 4.36 4.32 1x64A20 GLN 63 HB2 0.05 0.02 -0.01 -0.04 2.15 2.16 1x64A20 GLN 63 HB3 0.05 0.01 0.06 -0.04 2.02 2.11 1x64A20 GLN 63 HG2 0.06 -0.03 0.09 -0.04 2.40 2.49 1x64A20 GLN 63 HG3 0.06 -0.06 0.04 -0.04 2.39 2.38 1x64A20 GLN 63 HE21 0.04 0.00 0.02 -0.04 6.97 6.99 1x64A20 GLN 63 HE22 0.03 0.01 0.01 -0.04 7.69 7.69 1x64A20 LYS 64 H 0.09 0.02 -0.18 -0.55 8.42 7.79 1x64A20 LYS 64 HA 0.06 0.05 0.42 -0.75 4.32 4.11 1x64A20 LYS 64 HB2 0.06 0.01 -0.03 -0.04 1.87 1.87 1x64A20 LYS 64 HB3 0.06 -0.06 -0.03 -0.04 1.79 1.72 1x64A20 LYS 64 HG2 0.04 0.03 -0.01 -0.04 1.46 1.48 1x64A20 LYS 64 HG3 0.04 0.00 0.04 -0.04 1.46 1.51 1x64A20 LYS 64 HD2 0.02 0.02 -0.07 -0.04 1.69 1.62 1x64A20 LYS 64 HD3 0.01 -0.08 -0.02 -0.04 1.68 1.55 1x64A20 LYS 64 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.90 1x64A20 LYS 64 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1x64A20 GLY 65 H 0.07 0.06 0.13 -0.55 8.43 8.14 1x64A20 GLY 65 HA2 0.02 0.09 0.38 -0.51 4.01 3.99 1x64A20 GLY 65 HA3 0.04 -0.01 0.39 -0.51 4.01 3.92 1x64A20 TYR 66 H 0.20 0.21 0.27 -0.55 8.29 8.42 1x64A20 TYR 66 HA 0.07 -0.04 0.40 -0.75 4.56 4.24 1x64A20 TYR 66 HB2 -0.09 -0.14 0.16 -0.04 3.06 2.95 1x64A20 TYR 66 HB3 0.17 0.33 0.18 -0.04 2.98 3.63 1x64A20 TYR 66 HD2 0.06 0.15 -0.10 -0.04 7.15 7.22 1x64A20 TYR 66 HE2 0.32 0.01 -0.10 -0.04 6.85 7.04 1x64A20 PHE 67 H 0.21 0.08 0.26 -0.55 8.34 8.34 1x64A20 PHE 67 HA 0.04 0.23 0.71 -0.75 4.62 4.85 1x64A20 PHE 67 HB2 0.05 0.15 -0.06 -0.04 3.15 3.25 1x64A20 PHE 67 HB3 0.09 -0.09 -0.02 -0.04 3.06 3.00 1x64A20 PHE 67 HD2 0.01 0.04 -0.34 -0.04 7.28 6.95 1x64A20 PHE 67 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.25 1x64A20 PHE 67 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 1x64A20 PHE 68 H 0.36 0.21 0.01 -0.55 8.34 8.37 1x64A20 PHE 68 HA 0.19 0.25 0.64 -0.75 4.62 4.94 1x64A20 PHE 68 HB2 0.12 -0.00 -0.03 -0.04 3.15 3.20 1x64A20 PHE 68 HB3 0.11 -0.04 -0.01 -0.04 3.06 3.08 1x64A20 PHE 68 HD2 0.23 -0.01 -0.24 -0.04 7.28 7.22 1x64A20 PHE 68 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 1x64A20 PHE 68 HZ -0.02 -0.12 0.01 -0.04 7.32 7.15 1x64A20 VAL 69 H 0.29 0.78 0.08 -0.55 8.24 8.84 1x64A20 VAL 69 HA 0.19 0.16 0.95 -0.75 4.13 4.69 1x64A20 VAL 69 HB 0.23 0.01 0.05 -0.04 2.12 2.36 1x64A20 VAL 69 HG13 0.04 0.03 -0.14 -0.04 0.97 0.85 1x64A20 VAL 69 HG23 0.19 0.01 -0.22 -0.04 0.95 0.89 1x64A20 GLU 70 H 0.14 0.22 0.09 -0.55 8.60 8.50 1x64A20 GLU 70 HA 0.09 0.07 0.33 -0.75 4.29 4.03 1x64A20 GLU 70 HB2 0.13 0.24 0.18 -0.04 2.09 2.61 1x64A20 GLU 70 HB3 0.08 0.02 0.23 -0.04 1.99 2.28 1x64A20 GLU 70 HG2 0.06 0.03 0.01 -0.04 2.34 2.40 1x64A20 GLU 70 HG3 0.08 -0.10 -0.26 -0.04 2.34 2.01 1x64A20 GLY 71 H 0.19 0.06 -0.25 -0.55 8.43 7.87 1x64A20 GLY 71 HA2 0.21 -0.02 0.27 -0.51 4.01 3.95 1x64A20 GLY 71 HA3 0.12 0.16 0.47 -0.51 4.01 4.25 1x64A20 GLU 72 H 0.15 0.26 -1.08 -0.55 8.60 7.38 1x64A20 GLU 72 HA -0.05 0.11 0.66 -0.75 4.29 4.26 1x64A20 GLU 72 HB2 0.03 0.06 0.05 -0.04 2.09 2.19 1x64A20 GLU 72 HB3 0.16 0.10 0.04 -0.04 1.99 2.24 1x64A20 GLU 72 HG2 -0.29 -0.02 0.03 -0.04 2.34 2.02 1x64A20 GLU 72 HG3 -0.60 0.03 0.12 -0.04 2.34 1.85 1x64A20 LEU 73 H -0.33 0.15 0.17 -0.55 8.37 7.80 1x64A20 LEU 73 HA -0.31 0.24 0.69 -0.75 4.35 4.22 1x64A20 LEU 73 HB2 -0.36 0.03 0.13 -0.04 1.64 1.41 1x64A20 LEU 73 HB3 -0.41 -0.04 -0.00 -0.04 1.64 1.15 1x64A20 LEU 73 HG -0.83 0.04 -0.01 -0.04 1.64 0.80 1x64A20 LEU 73 HD13 -0.26 -0.01 -0.01 -0.04 0.93 0.60 1x64A20 LEU 73 HD23 -0.51 -0.06 0.14 -0.04 0.89 0.42 1x64A20 TYR 74 H -0.04 0.30 0.16 -0.55 8.29 8.15 1x64A20 TYR 74 HA -0.06 -0.14 0.61 -0.75 4.56 4.22 1x64A20 TYR 74 HB2 -0.03 0.03 -0.14 -0.04 3.06 2.88 1x64A20 TYR 74 HB3 -0.04 -0.16 0.08 -0.04 2.98 2.82 1x64A20 TYR 74 HD2 -0.04 -0.18 -0.14 -0.04 7.15 6.75 1x64A20 TYR 74 HE2 -0.06 0.12 -0.10 -0.04 6.85 6.77 1x64A20 CYS 75 H 0.15 -0.01 0.19 -0.55 8.50 8.28 1x64A20 CYS 75 HA 0.02 0.31 0.53 -0.75 4.58 4.68 1x64A20 CYS 75 HB2 -0.03 0.08 0.07 -0.04 2.97 3.05 1x64A20 CYS 75 HB3 0.01 0.05 0.07 -0.04 2.97 3.06 1x64A20 GLU 76 H -0.01 0.24 0.07 -0.55 8.60 8.36 1x64A20 GLU 76 HA -0.53 0.13 0.27 -0.75 4.29 3.41 1x64A20 GLU 76 HB2 0.07 0.08 0.13 -0.04 2.09 2.33 1x64A20 GLU 76 HB3 -0.04 -0.03 -0.01 -0.04 1.99 1.88 1x64A20 GLU 76 HG2 -0.02 -0.00 -0.01 -0.04 2.34 2.27 1x64A20 GLU 76 HG3 0.23 0.08 0.05 -0.04 2.34 2.66 1x64A20 THR 77 H -0.13 -0.05 -0.50 -0.55 8.28 7.05 1x64A20 THR 77 HA -0.14 0.17 0.36 -0.75 4.39 4.02 1x64A20 THR 77 HB -0.29 -0.22 0.08 -0.04 4.32 3.85 1x64A20 THR 77 HG23 -0.23 0.04 -0.12 -0.04 1.22 0.87 1x64A20 HIS 78 H -0.21 -0.03 -0.04 -0.55 8.41 7.58 1x64A20 HIS 78 HA -0.12 0.15 0.34 -0.75 4.63 4.25 1x64A20 HIS 78 HB2 -0.02 -0.23 0.19 -0.04 3.26 3.16 1x64A20 HIS 78 HB3 -0.15 0.11 -0.02 -0.04 3.20 3.09 1x64A20 HIS 78 HD2 -0.07 0.09 -0.02 -0.04 6.97 6.93 1x64A20 HIS 78 HE1 0.00 0.06 -0.13 -0.04 7.75 7.63 1x64A20 ALA 79 H -0.10 0.30 -0.13 -0.55 8.40 7.92 1x64A20 ALA 79 HA -0.21 -0.00 0.23 -0.75 4.34 3.61 1x64A20 ALA 79 HB3 -0.73 0.02 -0.23 -0.04 1.41 0.42 1x64A20 ARG 80 H -0.46 0.37 -0.48 -0.55 8.46 7.34 1x64A20 ARG 80 HA -0.12 -0.08 0.27 -0.75 4.34 3.66 1x64A20 ARG 80 HB2 -0.17 0.33 0.16 -0.04 1.90 2.18 1x64A20 ARG 80 HB3 -0.08 -0.09 -0.15 -0.04 1.80 1.45 1x64A20 ARG 80 HG2 -0.01 -0.11 -0.08 -0.04 1.67 1.42 1x64A20 ARG 80 HG3 -0.20 0.09 0.09 -0.04 1.67 1.60 1x64A20 ARG 80 HD2 -0.06 -0.02 -0.06 -0.04 3.22 3.04 1x64A20 ARG 80 HD3 -0.04 -0.06 -0.09 -0.04 3.22 2.98 1x64A20 ALA 81 H -0.12 0.46 -0.40 -0.55 8.40 7.79 1x64A20 ALA 81 HA -0.05 -0.01 0.44 -0.75 4.34 3.97 1x64A20 ALA 81 HB3 -0.05 0.00 0.08 -0.04 1.41 1.40 1x64A20 ARG 82 H -0.13 0.43 -0.23 -0.55 8.46 7.98 1x64A20 ARG 82 HA -0.10 0.09 0.54 -0.75 4.34 4.11 1x64A20 ARG 82 HB2 -0.10 -0.09 0.15 -0.04 1.90 1.81 1x64A20 ARG 82 HB3 -0.17 -0.02 -0.01 -0.04 1.80 1.56 1x64A20 ARG 82 HG2 -0.34 0.00 -0.15 -0.04 1.67 1.14 1x64A20 ARG 82 HG3 -0.26 0.14 -0.24 -0.04 1.67 1.27 1x64A20 ARG 82 HD2 -0.85 -0.20 -0.21 -0.04 3.22 1.93 1x64A20 ARG 82 HD3 -0.57 0.03 -0.10 -0.04 3.22 2.54 1x64A20 THR 83 H -0.01 0.39 0.10 -0.55 8.28 8.21 1x64A20 THR 83 HA 0.04 0.05 0.39 -0.75 4.39 4.12 1x64A20 THR 83 HB 0.14 -0.04 0.07 -0.04 4.32 4.46 1x64A20 THR 83 HG23 0.13 0.01 -0.03 -0.04 1.22 1.30 1x64A20 SER 84 H -0.01 0.26 -0.35 -0.55 8.46 7.82 1x64A20 SER 84 HA -0.01 0.20 0.34 -0.75 4.49 4.27 1x64A20 SER 84 HB2 -0.01 0.11 -0.29 -0.04 3.95 3.72 1x64A20 SER 84 HB3 0.00 0.07 0.13 -0.04 3.93 4.09 1x64A20 GLY 85 H 0.05 -0.07 -0.33 -0.55 8.43 7.53 1x64A20 GLY 85 HA2 0.02 0.23 0.87 -0.51 4.01 4.62 1x64A20 GLY 85 HA3 0.04 -0.02 0.26 -0.51 4.01 3.78 1x64A20 PRO 86 HA 0.04 0.10 0.39 -0.51 4.44 4.46 1x64A20 PRO 86 HB2 0.10 0.02 0.09 -0.04 2.28 2.45 1x64A20 PRO 86 HB3 0.06 0.02 0.11 -0.04 2.02 2.18 1x64A20 PRO 86 HG2 0.18 0.03 -0.03 -0.04 2.03 2.16 1x64A20 PRO 86 HG3 0.23 0.03 0.04 -0.04 2.03 2.28 1x64A20 PRO 86 HD2 0.10 -0.13 0.15 -0.04 3.68 3.77 1x64A20 PRO 86 HD3 0.09 0.14 0.13 -0.04 3.65 3.98 1x64A20 SER 87 H 0.03 0.14 -1.03 -0.55 8.46 7.05 1x64A20 SER 87 HA 0.01 0.09 0.38 -0.75 4.49 4.21 1x64A20 SER 87 HB2 0.01 0.09 -0.35 -0.04 3.95 3.66 1x64A20 SER 87 HB3 -0.02 -0.03 -0.22 -0.04 3.93 3.63 1x64A20 SER 88 H -0.01 0.22 0.06 -0.55 8.46 8.18 1x64A20 SER 88 HA -0.01 0.13 0.67 -0.75 4.49 4.52 1x64A20 SER 88 HB2 -0.00 0.17 -0.19 -0.04 3.95 3.90 1x64A20 SER 88 HB3 -0.00 -0.04 -0.01 -0.04 3.93 3.84 1x64A20 GLY 89 H -0.02 0.19 0.02 -0.55 8.43 8.08 1x64A20 GLY 89 HA2 -0.01 0.07 0.15 -0.51 4.01 3.71 1x64A20 GLY 89 HA3 -0.02 0.16 0.43 -0.51 4.01 4.07