============================================================================= 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 -12.657 -18.173 -5.635 -99.200 -91.000 TYR 46 0.840 -9.873 -9.625 -3.585 -99.200 -91.000 HIS 48 0.900 -13.636 -0.409 1.031 -99.200 -91.000 PHE 52 1.000 -4.308 -0.703 -4.676 -99.200 -91.000 TYR 66 0.840 -0.306 -3.438 -8.397 -99.200 -91.000 PHE 67 1.000 6.442 -0.623 -8.132 -99.200 -91.000 PHE 68 1.000 0.680 -6.090 -3.465 -99.200 -91.000 TYR 74 0.840 5.824 0.635 0.903 -99.200 -91.000 HIS 78 0.900 7.510 7.059 -0.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x64A3 GLY 1 HA2 -0.00 -0.00 0.14 -0.51 4.01 3.64 1x64A3 GLY 1 HA3 -0.00 -0.03 0.19 -0.51 4.01 3.66 1x64A3 SER 2 H -0.00 0.12 0.08 -0.55 8.46 8.11 1x64A3 SER 2 HA -0.00 0.02 0.55 -0.75 4.49 4.31 1x64A3 SER 2 HB2 -0.00 0.02 0.08 -0.04 3.95 4.01 1x64A3 SER 2 HB3 -0.00 0.02 0.07 -0.04 3.93 3.98 1x64A3 SER 3 H -0.00 0.04 0.20 -0.55 8.46 8.15 1x64A3 SER 3 HA -0.00 0.17 0.72 -0.75 4.49 4.63 1x64A3 SER 3 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 1x64A3 SER 3 HB3 -0.00 -0.10 0.20 -0.04 3.93 3.98 1x64A3 GLY 4 H -0.00 -0.05 0.10 -0.55 8.43 7.94 1x64A3 GLY 4 HA2 -0.00 -0.04 0.35 -0.51 4.01 3.81 1x64A3 GLY 4 HA3 -0.00 0.21 0.56 -0.51 4.01 4.27 1x64A3 SER 5 H -0.00 0.15 0.17 -0.55 8.46 8.23 1x64A3 SER 5 HA -0.00 0.22 0.96 -0.75 4.49 4.91 1x64A3 SER 5 HB2 -0.00 0.01 -0.04 -0.04 3.95 3.88 1x64A3 SER 5 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.94 1x64A3 SER 6 H -0.00 0.26 0.17 -0.55 8.46 8.34 1x64A3 SER 6 HA -0.00 0.10 0.75 -0.75 4.49 4.59 1x64A3 SER 6 HB2 -0.00 0.03 -0.28 -0.04 3.95 3.66 1x64A3 SER 6 HB3 -0.00 -0.00 -0.04 -0.04 3.93 3.84 1x64A3 GLY 7 H -0.00 0.19 0.18 -0.55 8.43 8.25 1x64A3 GLY 7 HA2 -0.00 0.20 0.95 -0.51 4.01 4.64 1x64A3 GLY 7 HA3 -0.00 0.04 0.31 -0.51 4.01 3.84 1x64A3 VAL 8 H -0.00 0.17 0.19 -0.55 8.24 8.05 1x64A3 VAL 8 HA -0.00 0.21 0.91 -0.75 4.13 4.50 1x64A3 VAL 8 HB -0.00 0.00 0.12 -0.04 2.12 2.20 1x64A3 VAL 8 HG13 -0.00 0.04 -0.23 -0.04 0.97 0.74 1x64A3 VAL 8 HG23 -0.00 -0.01 -0.08 -0.04 0.95 0.82 1x64A3 ARG 9 H -0.00 0.24 0.19 -0.55 8.46 8.33 1x64A3 ARG 9 HA -0.00 0.16 0.84 -0.75 4.34 4.58 1x64A3 ARG 9 HB2 -0.00 -0.00 -0.01 -0.04 1.90 1.85 1x64A3 ARG 9 HB3 -0.00 0.05 -0.14 -0.04 1.80 1.67 1x64A3 ARG 9 HG2 -0.00 0.02 -0.04 -0.04 1.67 1.61 1x64A3 ARG 9 HG3 -0.00 -0.05 0.12 -0.04 1.67 1.70 1x64A3 ARG 9 HD2 -0.00 0.03 -0.29 -0.04 3.22 2.91 1x64A3 ARG 9 HD3 -0.00 -0.00 -0.11 -0.04 3.22 3.06 1x64A3 ALA 10 H -0.00 0.19 0.05 -0.55 8.40 8.09 1x64A3 ALA 10 HA -0.00 0.16 0.78 -0.75 4.34 4.52 1x64A3 ALA 10 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 1x64A3 PRO 11 HA -0.00 0.07 0.43 -0.51 4.44 4.43 1x64A3 PRO 11 HB2 -0.00 0.04 -0.02 -0.04 2.28 2.25 1x64A3 PRO 11 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1x64A3 PRO 11 HG2 -0.00 0.03 -0.03 -0.04 2.03 1.99 1x64A3 PRO 11 HG3 -0.00 0.04 0.02 -0.04 2.03 2.05 1x64A3 PRO 11 HD2 -0.00 0.13 0.18 -0.04 3.68 3.96 1x64A3 PRO 11 HD3 -0.00 0.11 0.00 -0.04 3.65 3.72 1x64A3 VAL 12 H -0.00 0.16 0.14 -0.55 8.24 8.00 1x64A3 VAL 12 HA 0.00 0.17 0.95 -0.75 4.13 4.49 1x64A3 VAL 12 HB -0.00 -0.04 0.14 -0.04 2.12 2.18 1x64A3 VAL 12 HG13 -0.00 0.03 -0.07 -0.04 0.97 0.89 1x64A3 VAL 12 HG23 -0.00 0.00 -0.19 -0.04 0.95 0.73 1x64A3 THR 13 H 0.00 0.19 0.13 -0.55 8.28 8.06 1x64A3 THR 13 HA 0.00 0.21 0.95 -0.75 4.39 4.79 1x64A3 THR 13 HB 0.00 0.02 0.11 -0.04 4.32 4.41 1x64A3 THR 13 HG23 0.00 0.03 -0.17 -0.04 1.22 1.04 1x64A3 LYS 14 H 0.00 0.22 0.20 -0.55 8.42 8.28 1x64A3 LYS 14 HA 0.01 0.18 0.82 -0.75 4.32 4.58 1x64A3 LYS 14 HB2 0.00 0.04 -0.19 -0.04 1.87 1.68 1x64A3 LYS 14 HB3 0.01 0.01 -0.04 -0.04 1.79 1.73 1x64A3 LYS 14 HG2 -0.00 0.02 -0.07 -0.04 1.46 1.37 1x64A3 LYS 14 HG3 0.03 -0.04 -0.05 -0.04 1.46 1.35 1x64A3 LYS 14 HD2 0.00 0.02 0.05 -0.04 1.69 1.72 1x64A3 LYS 14 HD3 0.01 0.07 0.15 -0.04 1.68 1.87 1x64A3 LYS 14 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 1x64A3 LYS 14 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1x64A3 VAL 15 H 0.03 0.23 0.11 -0.55 8.24 8.06 1x64A3 VAL 15 HA 0.03 0.15 0.90 -0.75 4.13 4.45 1x64A3 VAL 15 HB 0.02 0.01 0.11 -0.04 2.12 2.22 1x64A3 VAL 15 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1x64A3 VAL 15 HG23 0.01 0.06 -0.22 -0.04 0.95 0.75 1x64A3 HIS 16 H 0.06 0.22 -0.01 -0.55 8.41 8.14 1x64A3 HIS 16 HA -0.00 0.11 0.69 -0.75 4.63 4.67 1x64A3 HIS 16 HB2 -0.00 0.08 -0.11 -0.04 3.26 3.19 1x64A3 HIS 16 HB3 -0.01 -0.02 0.01 -0.04 3.20 3.13 1x64A3 HIS 16 HD2 -0.02 -0.02 -0.07 -0.04 6.97 6.81 1x64A3 HIS 16 HE1 0.01 0.00 -0.05 -0.04 7.75 7.67 1x64A3 GLY 17 H -0.16 0.20 0.13 -0.55 8.43 8.05 1x64A3 GLY 17 HA2 -0.22 0.27 0.95 -0.51 4.01 4.50 1x64A3 GLY 17 HA3 -0.12 -0.01 0.30 -0.51 4.01 3.67 1x64A3 GLY 18 H -0.12 0.14 0.08 -0.55 8.43 7.98 1x64A3 GLY 18 HA2 -0.09 0.19 0.65 -0.51 4.01 4.25 1x64A3 GLY 18 HA3 -0.10 0.07 0.30 -0.51 4.01 3.78 1x64A3 ALA 19 H -0.06 0.08 0.05 -0.55 8.40 7.93 1x64A3 ALA 19 HA -0.03 0.02 0.33 -0.75 4.34 3.91 1x64A3 ALA 19 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1x64A3 GLY 20 H -0.04 -0.00 -0.11 -0.55 8.43 7.72 1x64A3 GLY 20 HA2 -0.02 0.12 0.44 -0.51 4.01 4.04 1x64A3 GLY 20 HA3 -0.03 0.05 0.30 -0.51 4.01 3.82 1x64A3 SER 21 H -0.02 0.12 0.10 -0.55 8.46 8.11 1x64A3 SER 21 HA -0.02 0.06 0.37 -0.75 4.49 4.14 1x64A3 SER 21 HB2 -0.02 0.00 0.04 -0.04 3.95 3.93 1x64A3 SER 21 HB3 -0.02 0.01 0.01 -0.04 3.93 3.89 1x64A3 ALA 22 H -0.02 0.16 0.13 -0.55 8.40 8.12 1x64A3 ALA 22 HA -0.04 0.19 0.92 -0.75 4.34 4.66 1x64A3 ALA 22 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1x64A3 GLN 23 H -0.03 0.28 0.09 -0.55 8.47 8.27 1x64A3 GLN 23 HA -0.02 0.18 0.98 -0.75 4.36 4.74 1x64A3 GLN 23 HB2 -0.05 0.01 0.00 -0.04 2.15 2.07 1x64A3 GLN 23 HB3 -0.05 0.06 0.01 -0.04 2.02 2.00 1x64A3 GLN 23 HG2 -0.03 0.05 0.01 -0.04 2.40 2.39 1x64A3 GLN 23 HG3 -0.03 -0.08 -0.30 -0.04 2.39 1.94 1x64A3 GLN 23 HE21 -0.02 -0.04 -0.07 -0.04 6.97 6.80 1x64A3 GLN 23 HE22 -0.03 0.00 -0.03 -0.04 7.69 7.59 1x64A3 ARG 24 H -0.02 0.19 0.14 -0.55 8.46 8.21 1x64A3 ARG 24 HA -0.01 0.17 0.61 -0.75 4.34 4.35 1x64A3 ARG 24 HB2 -0.01 -0.00 0.09 -0.04 1.90 1.93 1x64A3 ARG 24 HB3 -0.01 0.01 0.05 -0.04 1.80 1.81 1x64A3 ARG 24 HG2 -0.01 0.02 0.19 -0.04 1.67 1.83 1x64A3 ARG 24 HG3 -0.00 0.01 0.11 -0.04 1.67 1.75 1x64A3 ARG 24 HD2 -0.01 -0.00 0.03 -0.04 3.22 3.20 1x64A3 ARG 24 HD3 -0.00 0.01 0.07 -0.04 3.22 3.26 1x64A3 MET 25 H -0.05 0.03 -0.41 -0.55 8.47 7.50 1x64A3 MET 25 HA -0.06 0.21 0.62 -0.75 4.52 4.54 1x64A3 MET 25 HB2 -0.02 0.12 -0.01 -0.04 2.15 2.20 1x64A3 MET 25 HB3 -0.03 -0.12 -0.10 -0.04 2.03 1.74 1x64A3 MET 25 HG2 -0.05 0.10 -0.58 -0.04 2.63 2.06 1x64A3 MET 25 HG3 -0.03 0.36 0.01 -0.04 2.56 2.86 1x64A3 MET 25 HE3 -0.02 -0.00 -0.12 -0.04 2.10 1.92 1x64A3 PRO 26 HA -0.24 0.07 0.38 -0.51 4.44 4.13 1x64A3 PRO 26 HB2 -0.28 -0.04 -0.20 -0.04 2.28 1.73 1x64A3 PRO 26 HB3 -0.77 0.09 -0.02 -0.04 2.02 1.28 1x64A3 PRO 26 HG2 -0.11 -0.03 0.02 -0.04 2.03 1.87 1x64A3 PRO 26 HG3 -0.15 0.06 -0.04 -0.04 2.03 1.86 1x64A3 PRO 26 HD2 -0.08 0.25 0.24 -0.04 3.68 4.06 1x64A3 PRO 26 HD3 -0.14 0.18 0.06 -0.04 3.65 3.70 1x64A3 LEU 27 H -0.12 0.18 0.08 -0.55 8.37 7.96 1x64A3 LEU 27 HA -0.06 0.11 0.59 -0.75 4.35 4.23 1x64A3 LEU 27 HB2 -0.04 0.03 0.01 -0.04 1.64 1.59 1x64A3 LEU 27 HB3 -0.03 0.01 -0.02 -0.04 1.64 1.56 1x64A3 LEU 27 HG -0.01 0.04 -0.12 -0.04 1.64 1.51 1x64A3 LEU 27 HD13 -0.01 0.04 -0.55 -0.04 0.93 0.38 1x64A3 LEU 27 HD23 -0.02 -0.00 -0.17 -0.04 0.89 0.66 1x64A3 CYS 28 H -0.11 0.38 -0.13 -0.55 8.50 8.09 1x64A3 CYS 28 HA -0.08 0.11 0.33 -0.75 4.58 4.19 1x64A3 CYS 28 HB2 -0.47 0.26 0.12 -0.04 2.97 2.83 1x64A3 CYS 28 HB3 -0.03 -0.20 0.16 -0.04 2.97 2.86 1x64A3 ASP 29 H 0.03 0.43 0.37 -0.55 8.40 8.68 1x64A3 ASP 29 HA 0.03 0.14 0.46 -0.75 4.63 4.50 1x64A3 ASP 29 HB2 0.08 0.03 0.22 -0.04 2.71 3.00 1x64A3 ASP 29 HB3 0.06 0.03 0.16 -0.04 2.70 2.91 1x64A3 LYS 30 H 0.03 -0.18 -0.66 -0.55 8.42 7.06 1x64A3 LYS 30 HA 0.03 0.27 0.81 -0.75 4.32 4.67 1x64A3 LYS 30 HB2 0.06 -0.00 -0.00 -0.04 1.87 1.89 1x64A3 LYS 30 HB3 0.08 -0.19 0.12 -0.04 1.79 1.76 1x64A3 LYS 30 HG2 0.06 -0.05 -0.02 -0.04 1.46 1.41 1x64A3 LYS 30 HG3 0.03 0.07 -0.12 -0.04 1.46 1.39 1x64A3 LYS 30 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 1x64A3 LYS 30 HD3 0.02 0.09 -0.03 -0.04 1.68 1.72 1x64A3 LYS 30 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1x64A3 LYS 30 HE3 -0.04 0.03 -0.00 -0.04 2.99 2.94 1x64A3 CYS 31 H 0.06 -0.07 0.04 -0.55 8.50 7.98 1x64A3 CYS 31 HA 0.04 0.30 0.83 -0.75 4.58 5.00 1x64A3 CYS 31 HB2 0.06 0.08 0.15 -0.04 2.97 3.21 1x64A3 CYS 31 HB3 0.08 0.01 0.00 -0.04 2.97 3.01 1x64A3 GLY 32 H 0.03 0.15 -0.25 -0.55 8.43 7.81 1x64A3 GLY 32 HA2 0.01 0.14 0.20 -0.51 4.01 3.85 1x64A3 GLY 32 HA3 0.02 0.02 0.26 -0.51 4.01 3.79 1x64A3 SER 33 H 0.04 -0.06 -0.39 -0.55 8.46 7.50 1x64A3 SER 33 HA 0.04 0.16 0.99 -0.75 4.49 4.93 1x64A3 SER 33 HB2 0.17 -0.14 0.07 -0.04 3.95 4.01 1x64A3 SER 33 HB3 0.08 0.02 0.05 -0.04 3.93 4.04 1x64A3 GLY 34 H 0.03 0.15 0.10 -0.55 8.43 8.16 1x64A3 GLY 34 HA2 -0.01 0.07 0.28 -0.51 4.01 3.83 1x64A3 GLY 34 HA3 0.02 0.04 0.26 -0.51 4.01 3.81 1x64A3 ILE 35 H -0.03 0.32 0.12 -0.55 8.25 8.11 1x64A3 ILE 35 HA 0.24 0.16 0.99 -0.75 4.18 4.81 1x64A3 ILE 35 HB -0.07 0.03 0.10 -0.04 1.89 1.90 1x64A3 ILE 35 HG12 -1.15 -0.04 -0.05 -0.04 1.49 0.21 1x64A3 ILE 35 HG13 -0.24 0.06 -0.23 -0.04 1.21 0.75 1x64A3 ILE 35 HG23 0.06 -0.05 -0.20 -0.04 0.93 0.70 1x64A3 ILE 35 HD13 -0.20 -0.06 -0.39 -0.04 0.88 0.19 1x64A3 VAL 36 H 0.11 0.25 0.04 -0.55 8.24 8.10 1x64A3 VAL 36 HA 0.02 0.16 0.86 -0.75 4.13 4.42 1x64A3 VAL 36 HB 0.03 0.00 0.09 -0.04 2.12 2.19 1x64A3 VAL 36 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 1x64A3 VAL 36 HG23 0.01 0.04 -0.24 -0.04 0.95 0.73 1x64A3 GLY 37 H 0.02 0.21 -0.05 -0.55 8.43 8.07 1x64A3 GLY 37 HA2 0.01 0.05 0.37 -0.51 4.01 3.93 1x64A3 GLY 37 HA3 0.02 0.22 0.93 -0.51 4.01 4.68 1x64A3 ALA 38 H 0.06 0.21 -0.17 -0.55 8.40 7.95 1x64A3 ALA 38 HA 0.02 0.19 0.84 -0.75 4.34 4.64 1x64A3 ALA 38 HB3 0.03 0.02 -0.00 -0.04 1.41 1.42 1x64A3 VAL 39 H 0.02 0.29 0.14 -0.55 8.24 8.14 1x64A3 VAL 39 HA 0.04 0.10 0.74 -0.75 4.13 4.26 1x64A3 VAL 39 HB 0.03 0.01 -0.30 -0.04 2.12 1.82 1x64A3 VAL 39 HG13 0.07 0.01 -0.18 -0.04 0.97 0.83 1x64A3 VAL 39 HG23 0.03 -0.02 -0.20 -0.04 0.95 0.72 1x64A3 VAL 40 H -0.07 0.35 0.09 -0.55 8.24 8.06 1x64A3 VAL 40 HA -0.21 0.18 0.87 -0.75 4.13 4.22 1x64A3 VAL 40 HB -0.37 0.13 0.09 -0.04 2.12 1.93 1x64A3 VAL 40 HG13 -0.80 -0.02 -0.17 -0.04 0.97 -0.06 1x64A3 VAL 40 HG23 -0.09 -0.00 -0.28 -0.04 0.95 0.53 1x64A3 LYS 41 H -0.28 0.27 0.03 -0.55 8.42 7.88 1x64A3 LYS 41 HA -0.43 0.09 1.02 -0.75 4.32 4.25 1x64A3 LYS 41 HB2 -1.60 -0.08 -0.10 -0.04 1.87 0.05 1x64A3 LYS 41 HB3 -0.52 -0.04 0.02 -0.04 1.79 1.21 1x64A3 LYS 41 HG2 -0.42 0.07 -0.72 -0.04 1.46 0.35 1x64A3 LYS 41 HG3 -0.83 0.08 -0.52 -0.04 1.46 0.15 1x64A3 LYS 41 HD2 -0.83 -0.09 -0.16 -0.04 1.69 0.57 1x64A3 LYS 41 HD3 -0.29 -0.02 -0.11 -0.04 1.68 1.21 1x64A3 LYS 41 HE2 -0.23 0.38 -0.16 -0.04 2.99 2.94 1x64A3 LYS 41 HE3 -0.19 -0.03 -0.15 -0.04 2.99 2.58 1x64A3 ALA 42 H -0.26 0.11 0.00 -0.55 8.40 7.70 1x64A3 ALA 42 HA -0.37 0.17 0.52 -0.75 4.34 3.91 1x64A3 ALA 42 HB3 -0.22 -0.02 0.02 -0.04 1.41 1.16 1x64A3 ARG 43 H -0.05 -0.05 0.05 -0.55 8.46 7.86 1x64A3 ARG 43 HA -0.07 0.27 0.78 -0.75 4.34 4.57 1x64A3 ARG 43 HB2 -0.41 -0.15 0.20 -0.04 1.90 1.49 1x64A3 ARG 43 HB3 -0.18 0.07 0.05 -0.04 1.80 1.70 1x64A3 ARG 43 HG2 -0.05 0.08 -0.02 -0.04 1.67 1.64 1x64A3 ARG 43 HG3 0.09 -0.02 -0.15 -0.04 1.67 1.56 1x64A3 ARG 43 HD2 -0.95 -0.06 -0.02 -0.04 3.22 2.15 1x64A3 ARG 43 HD3 -0.28 0.02 -0.01 -0.04 3.22 2.92 1x64A3 ASP 44 H -0.17 -0.06 0.17 -0.55 8.40 7.79 1x64A3 ASP 44 HA -0.05 0.30 0.87 -0.75 4.63 4.99 1x64A3 ASP 44 HB2 -0.04 -0.04 0.02 -0.04 2.71 2.61 1x64A3 ASP 44 HB3 0.02 0.04 0.06 -0.04 2.70 2.78 1x64A3 LYS 45 H -0.06 -0.20 0.13 -0.55 8.42 7.73 1x64A3 LYS 45 HA 0.21 0.21 0.66 -0.75 4.32 4.65 1x64A3 LYS 45 HB2 0.17 -0.09 0.11 -0.04 1.87 2.02 1x64A3 LYS 45 HB3 0.16 0.05 0.06 -0.04 1.79 2.02 1x64A3 LYS 45 HG2 0.11 0.06 0.05 -0.04 1.46 1.64 1x64A3 LYS 45 HG3 0.08 -0.03 0.02 -0.04 1.46 1.49 1x64A3 LYS 45 HD2 0.13 -0.02 0.07 -0.04 1.69 1.84 1x64A3 LYS 45 HD3 0.10 0.04 0.04 -0.04 1.68 1.83 1x64A3 LYS 45 HE2 0.38 -0.10 0.03 -0.04 2.99 3.25 1x64A3 LYS 45 HE3 0.20 0.05 0.04 -0.04 2.99 3.23 1x64A3 TYR 46 H 0.26 0.20 0.18 -0.55 8.29 8.39 1x64A3 TYR 46 HA -0.09 0.22 0.83 -0.75 4.56 4.76 1x64A3 TYR 46 HB2 -0.06 -0.03 -0.13 -0.04 3.06 2.80 1x64A3 TYR 46 HB3 -0.09 -0.04 -0.18 -0.04 2.98 2.63 1x64A3 TYR 46 HD2 -0.05 -0.14 -0.24 -0.04 7.15 6.69 1x64A3 TYR 46 HE2 -0.04 0.15 -0.09 -0.04 6.85 6.83 1x64A3 ARG 47 H -0.08 0.58 0.12 -0.55 8.46 8.52 1x64A3 ARG 47 HA 0.01 -0.06 0.79 -0.75 4.34 4.32 1x64A3 ARG 47 HB2 0.07 0.14 0.06 -0.04 1.90 2.13 1x64A3 ARG 47 HB3 0.22 -0.07 0.02 -0.04 1.80 1.93 1x64A3 ARG 47 HG2 0.13 0.01 -0.85 -0.04 1.67 0.92 1x64A3 ARG 47 HG3 0.39 0.02 -0.15 -0.04 1.67 1.90 1x64A3 ARG 47 HD2 0.14 0.03 -0.09 -0.04 3.22 3.26 1x64A3 ARG 47 HD3 0.09 -0.20 0.11 -0.04 3.22 3.18 1x64A3 HIS 48 H 0.01 0.04 0.18 -0.55 8.41 8.11 1x64A3 HIS 48 HA 0.01 0.24 0.47 -0.75 4.63 4.60 1x64A3 HIS 48 HB2 0.04 -0.08 0.22 -0.04 3.26 3.40 1x64A3 HIS 48 HB3 0.03 -0.07 0.16 -0.04 3.20 3.27 1x64A3 HIS 48 HD2 0.01 0.25 0.18 -0.04 6.97 7.37 1x64A3 HIS 48 HE1 0.01 0.18 0.06 -0.04 7.75 7.96 1x64A3 PRO 49 HA 0.04 0.14 0.35 -0.51 4.44 4.46 1x64A3 PRO 49 HB2 0.03 0.06 -0.01 -0.04 2.28 2.32 1x64A3 PRO 49 HB3 0.03 0.07 -0.01 -0.04 2.02 2.06 1x64A3 PRO 49 HG2 0.02 0.03 0.00 -0.04 2.03 2.04 1x64A3 PRO 49 HG3 0.04 0.07 -0.01 -0.04 2.03 2.09 1x64A3 PRO 49 HD2 0.17 0.04 0.25 -0.04 3.68 4.10 1x64A3 PRO 49 HD3 0.16 0.39 -0.01 -0.04 3.65 4.15 1x64A3 GLU 50 H 0.10 -0.10 -0.41 -0.55 8.60 7.65 1x64A3 GLU 50 HA 0.06 0.27 0.85 -0.75 4.29 4.71 1x64A3 GLU 50 HB2 0.02 0.06 0.03 -0.04 2.09 2.16 1x64A3 GLU 50 HB3 0.01 0.01 -0.09 -0.04 1.99 1.88 1x64A3 GLU 50 HG2 0.01 -0.18 -0.02 -0.04 2.34 2.10 1x64A3 GLU 50 HG3 0.01 0.05 -0.26 -0.04 2.34 2.10 1x64A3 CYS 51 H 0.15 -0.17 -0.18 -0.55 8.50 7.74 1x64A3 CYS 51 HA 0.07 0.20 0.45 -0.75 4.58 4.55 1x64A3 CYS 51 HB2 0.18 -0.16 0.16 -0.04 2.97 3.11 1x64A3 CYS 51 HB3 0.11 0.02 0.02 -0.04 2.97 3.08 1x64A3 PHE 52 H 0.23 0.31 -0.22 -0.55 8.34 8.11 1x64A3 PHE 52 HA -0.03 -0.01 0.32 -0.75 4.62 4.15 1x64A3 PHE 52 HB2 -0.00 0.24 0.04 -0.04 3.15 3.39 1x64A3 PHE 52 HB3 -0.00 -0.13 0.07 -0.04 3.06 2.95 1x64A3 PHE 52 HD2 -0.03 -0.10 -0.09 -0.04 7.28 7.02 1x64A3 PHE 52 HE2 -0.11 0.06 -0.19 -0.04 7.38 7.10 1x64A3 PHE 52 HZ -0.45 -0.02 -0.12 -0.04 7.32 6.69 1x64A3 VAL 53 H -0.19 0.24 0.30 -0.55 8.24 8.04 1x64A3 VAL 53 HA -0.15 0.09 0.55 -0.75 4.13 3.87 1x64A3 VAL 53 HB -0.05 -0.25 -0.48 -0.04 2.12 1.30 1x64A3 VAL 53 HG13 0.01 -0.05 -0.66 -0.04 0.97 0.22 1x64A3 VAL 53 HG23 -0.05 0.11 -0.08 -0.04 0.95 0.89 1x64A3 CYS 54 H -0.08 0.24 0.07 -0.55 8.50 8.18 1x64A3 CYS 54 HA -0.20 0.15 0.35 -0.75 4.58 4.12 1x64A3 CYS 54 HB2 -0.00 0.17 0.15 -0.04 2.97 3.25 1x64A3 CYS 54 HB3 0.01 -0.32 0.22 -0.04 2.97 2.83 1x64A3 ALA 55 H -0.32 0.12 0.26 -0.55 8.40 7.92 1x64A3 ALA 55 HA -0.15 0.30 0.85 -0.75 4.34 4.58 1x64A3 ALA 55 HB3 -0.46 0.04 0.14 -0.04 1.41 1.09 1x64A3 ASP 56 H -0.03 -0.27 0.13 -0.55 8.40 7.69 1x64A3 ASP 56 HA -0.06 0.35 0.91 -0.75 4.63 5.08 1x64A3 ASP 56 HB2 -0.22 -0.00 0.06 -0.04 2.71 2.51 1x64A3 ASP 56 HB3 -0.80 -0.11 0.07 -0.04 2.70 1.82 1x64A3 CYS 57 H 0.07 -0.28 0.12 -0.55 8.50 7.87 1x64A3 CYS 57 HA 0.06 0.36 0.86 -0.75 4.58 5.12 1x64A3 CYS 57 HB2 0.07 0.11 0.05 -0.04 2.97 3.16 1x64A3 CYS 57 HB3 0.25 0.07 -0.02 -0.04 2.97 3.22 1x64A3 ASN 58 H -0.00 -0.28 -0.20 -0.55 8.53 7.50 1x64A3 ASN 58 HA -0.05 0.36 0.26 -0.75 4.76 4.58 1x64A3 ASN 58 HB2 -0.01 -0.02 -0.41 -0.04 2.88 2.40 1x64A3 ASN 58 HB3 -0.00 0.12 0.17 -0.04 2.79 3.04 1x64A3 ASN 58 HD21 -0.04 0.02 -0.04 -0.04 7.03 6.93 1x64A3 ASN 58 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.65 1x64A3 LEU 59 H -0.00 -0.19 -0.09 -0.55 8.37 7.55 1x64A3 LEU 59 HA -0.00 0.27 0.62 -0.75 4.35 4.49 1x64A3 LEU 59 HB2 0.01 0.08 -0.03 -0.04 1.64 1.65 1x64A3 LEU 59 HB3 0.00 -0.18 0.01 -0.04 1.64 1.43 1x64A3 LEU 59 HG 0.00 0.19 -0.19 -0.04 1.64 1.60 1x64A3 LEU 59 HD13 0.00 0.04 0.07 -0.04 0.93 1.01 1x64A3 LEU 59 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1x64A3 ASN 60 H 0.01 0.17 0.14 -0.55 8.53 8.30 1x64A3 ASN 60 HA 0.01 0.27 0.50 -0.75 4.76 4.79 1x64A3 ASN 60 HB2 0.03 -0.03 0.18 -0.04 2.88 3.02 1x64A3 ASN 60 HB3 0.05 -0.07 0.02 -0.04 2.79 2.75 1x64A3 ASN 60 HD21 0.06 -0.01 0.05 -0.04 7.03 7.09 1x64A3 ASN 60 HD22 0.04 0.05 0.04 -0.04 7.74 7.83 1x64A3 LEU 61 H -0.04 0.41 0.10 -0.55 8.37 8.29 1x64A3 LEU 61 HA 0.04 0.07 0.50 -0.75 4.35 4.20 1x64A3 LEU 61 HB2 -0.67 0.02 -0.22 -0.04 1.64 0.73 1x64A3 LEU 61 HB3 -0.07 0.01 -0.22 -0.04 1.64 1.32 1x64A3 LEU 61 HG -0.21 0.14 -0.28 -0.04 1.64 1.26 1x64A3 LEU 61 HD13 -0.41 0.03 -0.40 -0.04 0.93 0.10 1x64A3 LEU 61 HD23 -0.02 -0.01 -0.38 -0.04 0.89 0.43 1x64A3 LYS 62 H 0.27 0.10 -0.04 -0.55 8.42 8.20 1x64A3 LYS 62 HA 0.36 0.04 0.27 -0.75 4.32 4.24 1x64A3 LYS 62 HB2 0.20 0.04 0.09 -0.04 1.87 2.15 1x64A3 LYS 62 HB3 0.14 -0.10 0.09 -0.04 1.79 1.89 1x64A3 LYS 62 HG2 0.05 0.02 -0.02 -0.04 1.46 1.47 1x64A3 LYS 62 HG3 0.07 0.08 -0.39 -0.04 1.46 1.17 1x64A3 LYS 62 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1x64A3 LYS 62 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.58 1x64A3 LYS 62 HE2 0.02 0.02 -0.13 -0.04 2.99 2.86 1x64A3 LYS 62 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.89 1x64A3 GLN 63 H 0.11 -0.03 -0.24 -0.55 8.47 7.76 1x64A3 GLN 63 HA 0.08 0.13 0.54 -0.75 4.36 4.35 1x64A3 GLN 63 HB2 0.05 0.01 -0.02 -0.04 2.15 2.15 1x64A3 GLN 63 HB3 0.05 -0.00 0.04 -0.04 2.02 2.07 1x64A3 GLN 63 HG2 0.06 -0.05 -0.01 -0.04 2.40 2.36 1x64A3 GLN 63 HG3 0.06 -0.05 -0.05 -0.04 2.39 2.31 1x64A3 GLN 63 HE21 0.03 0.01 -0.01 -0.04 6.97 6.97 1x64A3 GLN 63 HE22 0.03 0.00 -0.01 -0.04 7.69 7.67 1x64A3 LYS 64 H 0.09 -0.10 -0.35 -0.55 8.42 7.51 1x64A3 LYS 64 HA 0.07 0.05 0.42 -0.75 4.32 4.11 1x64A3 LYS 64 HB2 0.06 0.07 0.10 -0.04 1.87 2.06 1x64A3 LYS 64 HB3 0.05 -0.21 0.15 -0.04 1.79 1.74 1x64A3 LYS 64 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 1x64A3 LYS 64 HG3 0.04 -0.02 0.04 -0.04 1.46 1.48 1x64A3 LYS 64 HD2 0.02 0.15 -0.01 -0.04 1.69 1.81 1x64A3 LYS 64 HD3 0.01 -0.12 0.03 -0.04 1.68 1.55 1x64A3 LYS 64 HE2 0.02 0.02 0.03 -0.04 2.99 3.01 1x64A3 LYS 64 HE3 0.01 -0.09 0.02 -0.04 2.99 2.89 1x64A3 GLY 65 H 0.09 -0.01 0.14 -0.55 8.43 8.10 1x64A3 GLY 65 HA2 0.12 0.19 0.59 -0.51 4.01 4.40 1x64A3 GLY 65 HA3 0.16 -0.04 0.38 -0.51 4.01 4.00 1x64A3 TYR 66 H 0.25 0.29 0.18 -0.55 8.29 8.47 1x64A3 TYR 66 HA 0.06 0.02 0.49 -0.75 4.56 4.38 1x64A3 TYR 66 HB2 -0.10 -0.08 0.00 -0.04 3.06 2.84 1x64A3 TYR 66 HB3 0.20 0.17 -0.05 -0.04 2.98 3.26 1x64A3 TYR 66 HD2 0.05 0.10 -0.16 -0.04 7.15 7.09 1x64A3 TYR 66 HE2 0.31 0.01 -0.10 -0.04 6.85 7.03 1x64A3 PHE 67 H 0.18 0.13 0.28 -0.55 8.34 8.38 1x64A3 PHE 67 HA -0.06 0.22 0.75 -0.75 4.62 4.77 1x64A3 PHE 67 HB2 0.04 0.10 -0.11 -0.04 3.15 3.14 1x64A3 PHE 67 HB3 0.06 -0.04 -0.10 -0.04 3.06 2.95 1x64A3 PHE 67 HD2 -0.03 0.00 -0.56 -0.04 7.28 6.65 1x64A3 PHE 67 HE2 -0.04 -0.04 -0.11 -0.04 7.38 7.15 1x64A3 PHE 67 HZ -0.04 0.01 -0.04 -0.04 7.32 7.21 1x64A3 PHE 68 H 0.28 0.23 0.03 -0.55 8.34 8.32 1x64A3 PHE 68 HA 0.19 0.30 0.84 -0.75 4.62 5.19 1x64A3 PHE 68 HB2 0.11 0.01 0.05 -0.04 3.15 3.27 1x64A3 PHE 68 HB3 0.11 -0.04 -0.03 -0.04 3.06 3.06 1x64A3 PHE 68 HD2 0.23 0.03 -0.22 -0.04 7.28 7.28 1x64A3 PHE 68 HE2 0.11 0.03 -0.05 -0.04 7.38 7.42 1x64A3 PHE 68 HZ 0.07 -0.10 -0.01 -0.04 7.32 7.23 1x64A3 VAL 69 H 0.32 0.80 0.04 -0.55 8.24 8.84 1x64A3 VAL 69 HA 0.18 0.17 0.94 -0.75 4.13 4.66 1x64A3 VAL 69 HB 0.20 0.01 0.02 -0.04 2.12 2.31 1x64A3 VAL 69 HG13 -0.01 0.03 -0.18 -0.04 0.97 0.76 1x64A3 VAL 69 HG23 0.11 -0.02 -0.21 -0.04 0.95 0.78 1x64A3 GLU 70 H 0.14 0.22 0.06 -0.55 8.60 8.47 1x64A3 GLU 70 HA 0.09 0.06 0.32 -0.75 4.29 4.01 1x64A3 GLU 70 HB2 0.13 0.24 0.08 -0.04 2.09 2.49 1x64A3 GLU 70 HB3 0.08 0.01 0.24 -0.04 1.99 2.28 1x64A3 GLU 70 HG2 0.06 0.02 0.02 -0.04 2.34 2.39 1x64A3 GLU 70 HG3 0.06 -0.04 -0.25 -0.04 2.34 2.07 1x64A3 GLY 71 H 0.20 0.07 -0.29 -0.55 8.43 7.86 1x64A3 GLY 71 HA2 0.21 -0.03 0.28 -0.51 4.01 3.96 1x64A3 GLY 71 HA3 0.13 0.17 0.52 -0.51 4.01 4.32 1x64A3 GLU 72 H 0.16 0.34 -0.97 -0.55 8.60 7.58 1x64A3 GLU 72 HA -0.02 0.07 0.57 -0.75 4.29 4.16 1x64A3 GLU 72 HB2 0.04 0.05 0.08 -0.04 2.09 2.22 1x64A3 GLU 72 HB3 0.17 0.09 0.04 -0.04 1.99 2.26 1x64A3 GLU 72 HG2 -0.76 0.10 0.04 -0.04 2.34 1.68 1x64A3 GLU 72 HG3 -0.23 -0.09 0.16 -0.04 2.34 2.13 1x64A3 LEU 73 H -0.30 0.13 0.19 -0.55 8.37 7.84 1x64A3 LEU 73 HA -0.32 0.38 0.82 -0.75 4.35 4.48 1x64A3 LEU 73 HB2 -0.36 0.03 0.15 -0.04 1.64 1.41 1x64A3 LEU 73 HB3 -0.42 -0.06 0.04 -0.04 1.64 1.16 1x64A3 LEU 73 HG -0.86 0.02 -0.03 -0.04 1.64 0.73 1x64A3 LEU 73 HD13 -0.28 -0.02 -0.03 -0.04 0.93 0.56 1x64A3 LEU 73 HD23 -0.59 -0.05 0.04 -0.04 0.89 0.25 1x64A3 TYR 74 H -0.05 0.36 0.25 -0.55 8.29 8.30 1x64A3 TYR 74 HA -0.05 -0.16 0.63 -0.75 4.56 4.22 1x64A3 TYR 74 HB2 -0.00 0.03 -0.16 -0.04 3.06 2.88 1x64A3 TYR 74 HB3 -0.02 -0.15 0.06 -0.04 2.98 2.82 1x64A3 TYR 74 HD2 -0.04 -0.17 -0.17 -0.04 7.15 6.73 1x64A3 TYR 74 HE2 -0.06 0.12 -0.08 -0.04 6.85 6.78 1x64A3 CYS 75 H 0.15 -0.02 0.19 -0.55 8.50 8.28 1x64A3 CYS 75 HA 0.02 0.36 0.57 -0.75 4.58 4.77 1x64A3 CYS 75 HB2 -0.03 0.06 0.12 -0.04 2.97 3.07 1x64A3 CYS 75 HB3 0.01 0.04 0.07 -0.04 2.97 3.05 1x64A3 GLU 76 H -0.04 0.25 0.19 -0.55 8.60 8.45 1x64A3 GLU 76 HA -0.71 0.12 0.30 -0.75 4.29 3.25 1x64A3 GLU 76 HB2 0.03 0.03 0.22 -0.04 2.09 2.33 1x64A3 GLU 76 HB3 -0.07 -0.02 0.05 -0.04 1.99 1.91 1x64A3 GLU 76 HG2 -0.08 0.00 0.01 -0.04 2.34 2.23 1x64A3 GLU 76 HG3 0.16 0.06 0.06 -0.04 2.34 2.58 1x64A3 THR 77 H -0.15 -0.01 -0.34 -0.55 8.28 7.23 1x64A3 THR 77 HA -0.16 0.17 0.39 -0.75 4.39 4.04 1x64A3 THR 77 HB -0.28 -0.20 0.11 -0.04 4.32 3.91 1x64A3 THR 77 HG23 -0.25 0.03 -0.10 -0.04 1.22 0.87 1x64A3 HIS 78 H -0.20 -0.03 -0.04 -0.55 8.41 7.59 1x64A3 HIS 78 HA -0.11 0.15 0.36 -0.75 4.63 4.28 1x64A3 HIS 78 HB2 0.01 -0.24 0.20 -0.04 3.26 3.19 1x64A3 HIS 78 HB3 -0.09 0.11 -0.01 -0.04 3.20 3.16 1x64A3 HIS 78 HD2 -0.05 0.10 -0.00 -0.04 6.97 6.96 1x64A3 HIS 78 HE1 0.00 0.06 -0.13 -0.04 7.75 7.64 1x64A3 ALA 79 H -0.09 0.39 -0.14 -0.55 8.40 8.01 1x64A3 ALA 79 HA -0.17 -0.01 0.23 -0.75 4.34 3.64 1x64A3 ALA 79 HB3 -0.60 -0.03 -0.22 -0.04 1.41 0.52 1x64A3 ARG 80 H -0.48 0.42 -0.37 -0.55 8.46 7.49 1x64A3 ARG 80 HA -0.13 -0.12 0.35 -0.75 4.34 3.68 1x64A3 ARG 80 HB2 -0.19 0.29 0.25 -0.04 1.90 2.21 1x64A3 ARG 80 HB3 -0.09 -0.04 -0.01 -0.04 1.80 1.62 1x64A3 ARG 80 HG2 -0.05 -0.11 0.07 -0.04 1.67 1.54 1x64A3 ARG 80 HG3 -0.32 0.02 0.16 -0.04 1.67 1.48 1x64A3 ARG 80 HD2 -0.11 -0.01 -0.06 -0.04 3.22 3.00 1x64A3 ARG 80 HD3 -0.06 -0.02 0.00 -0.04 3.22 3.10 1x64A3 ALA 81 H -0.12 0.38 -0.36 -0.55 8.40 7.76 1x64A3 ALA 81 HA -0.05 0.03 0.41 -0.75 4.34 3.96 1x64A3 ALA 81 HB3 -0.05 0.01 0.10 -0.04 1.41 1.44 1x64A3 ARG 82 H -0.12 0.37 -0.22 -0.55 8.46 7.94 1x64A3 ARG 82 HA -0.08 0.08 0.53 -0.75 4.34 4.11 1x64A3 ARG 82 HB2 -0.13 -0.04 0.17 -0.04 1.90 1.85 1x64A3 ARG 82 HB3 -0.12 -0.04 -0.04 -0.04 1.80 1.57 1x64A3 ARG 82 HG2 -0.28 0.01 -0.07 -0.04 1.67 1.29 1x64A3 ARG 82 HG3 -0.25 0.07 -0.10 -0.04 1.67 1.35 1x64A3 ARG 82 HD2 -0.55 -0.08 -0.14 -0.04 3.22 2.41 1x64A3 ARG 82 HD3 -0.97 0.04 -0.10 -0.04 3.22 2.15 1x64A3 THR 83 H -0.01 0.42 0.08 -0.55 8.28 8.22 1x64A3 THR 83 HA 0.04 0.07 0.36 -0.75 4.39 4.11 1x64A3 THR 83 HB 0.15 -0.04 -0.02 -0.04 4.32 4.37 1x64A3 THR 83 HG23 0.20 0.01 -0.13 -0.04 1.22 1.26 1x64A3 SER 84 H 0.00 0.24 -0.11 -0.55 8.46 8.04 1x64A3 SER 84 HA -0.00 0.07 0.35 -0.75 4.49 4.15 1x64A3 SER 84 HB2 -0.01 -0.12 0.13 -0.04 3.95 3.91 1x64A3 SER 84 HB3 -0.01 0.13 -0.27 -0.04 3.93 3.74 1x64A3 GLY 85 H 0.07 -0.05 -0.33 -0.55 8.43 7.57 1x64A3 GLY 85 HA2 0.04 -0.04 0.28 -0.51 4.01 3.78 1x64A3 GLY 85 HA3 0.03 0.26 0.81 -0.51 4.01 4.60 1x64A3 PRO 86 HA 0.05 0.11 0.34 -0.51 4.44 4.42 1x64A3 PRO 86 HB2 -0.08 0.05 0.06 -0.04 2.28 2.27 1x64A3 PRO 86 HB3 0.08 -0.02 0.07 -0.04 2.02 2.10 1x64A3 PRO 86 HG2 0.06 0.07 -0.05 -0.04 2.03 2.08 1x64A3 PRO 86 HG3 0.33 0.02 0.01 -0.04 2.03 2.35 1x64A3 PRO 86 HD2 0.09 0.16 0.14 -0.04 3.68 4.02 1x64A3 PRO 86 HD3 0.18 -0.04 0.10 -0.04 3.65 3.86 1x64A3 SER 87 H 0.03 0.01 -0.90 -0.55 8.46 7.04 1x64A3 SER 87 HA -0.01 0.08 0.70 -0.75 4.49 4.51 1x64A3 SER 87 HB2 0.00 0.06 -0.04 -0.04 3.95 3.93 1x64A3 SER 87 HB3 0.01 -0.06 -0.03 -0.04 3.93 3.81 1x64A3 SER 88 H -0.00 0.13 0.14 -0.55 8.46 8.18 1x64A3 SER 88 HA 0.00 0.06 0.45 -0.75 4.49 4.25 1x64A3 SER 88 HB2 0.00 -0.03 0.02 -0.04 3.95 3.90 1x64A3 SER 88 HB3 -0.00 0.04 0.09 -0.04 3.93 4.02 1x64A3 GLY 89 H 0.00 0.14 0.11 -0.55 8.43 8.14 1x64A3 GLY 89 HA2 0.00 0.16 0.34 -0.51 4.01 4.00 1x64A3 GLY 89 HA3 0.00 0.05 0.20 -0.51 4.01 3.75