============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 2 0.900 8.888 -4.164 3.713 -99.200 -91.000 TYR 8 0.840 -5.382 -9.826 -2.063 -99.200 -91.000 HIS 19 0.900 -8.979 0.383 -3.883 -99.200 -91.000 HIS 22 0.900 -6.074 -5.962 -5.508 -99.200 -91.000 TYR 37 0.840 6.181 -5.786 -6.737 -99.200 -91.000 TRP 41 1.040 -3.918 -11.416 -13.244 -99.200 -91.000 TRP6 41 1.020 -3.388 -9.161 -12.798 -99.200 -91.000 HIS 46 0.900 -4.903 -16.842 -16.916 -99.200 -91.000 TYR 51 0.840 8.454 -6.147 -14.917 -99.200 -91.000 HIS 64 0.900 -9.338 -10.489 -3.236 -99.200 -91.000 HIS 77 0.900 -6.173 -3.522 -21.730 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a7yA18 MET 1 H 0.05 0.00 0.13 -0.55 8.47 8.11 2a7yA18 MET 1 HA 0.06 -0.11 0.21 -0.75 4.52 3.92 2a7yA18 MET 1 HB2 0.05 -0.02 0.05 -0.04 2.15 2.19 2a7yA18 MET 1 HB3 0.06 -0.02 0.05 -0.04 2.03 2.08 2a7yA18 MET 1 HG2 0.04 0.16 -0.03 -0.04 2.63 2.76 2a7yA18 MET 1 HG3 0.07 -0.09 -0.12 -0.04 2.56 2.38 2a7yA18 MET 1 HE3 0.04 -0.03 -0.20 -0.04 2.10 1.88 2a7yA18 HIS 2 H 0.10 0.19 0.10 -0.55 8.41 8.26 2a7yA18 HIS 2 HA 0.02 0.26 0.56 -0.75 4.63 4.72 2a7yA18 HIS 2 HB2 0.01 0.02 -0.09 -0.04 3.26 3.17 2a7yA18 HIS 2 HB3 0.01 -0.08 0.02 -0.04 3.20 3.11 2a7yA18 HIS 2 HD2 -0.00 -0.10 -0.22 -0.04 6.97 6.60 2a7yA18 HIS 2 HE1 0.00 -0.13 -0.01 -0.04 7.75 7.57 2a7yA18 ALA 3 H -0.43 0.28 -0.02 -0.55 8.40 7.69 2a7yA18 ALA 3 HA -0.09 0.17 0.74 -0.75 4.34 4.40 2a7yA18 ALA 3 HB3 -0.02 0.00 -0.06 -0.04 1.41 1.29 2a7yA18 LYS 4 H -0.09 0.22 0.05 -0.55 8.42 8.05 2a7yA18 LYS 4 HA -0.05 0.14 0.83 -0.75 4.32 4.48 2a7yA18 LYS 4 HB2 0.04 0.06 -0.29 -0.04 1.87 1.65 2a7yA18 LYS 4 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.67 2a7yA18 LYS 4 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 2a7yA18 LYS 4 HG3 0.03 -0.02 -0.07 -0.04 1.46 1.36 2a7yA18 LYS 4 HD2 -0.03 -0.10 -0.25 -0.04 1.69 1.26 2a7yA18 LYS 4 HD3 -0.04 0.32 -0.36 -0.04 1.68 1.55 2a7yA18 LYS 4 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2a7yA18 LYS 4 HE3 -0.00 -0.05 -0.07 -0.04 2.99 2.83 2a7yA18 VAL 5 H -0.05 0.15 0.10 -0.55 8.24 7.88 2a7yA18 VAL 5 HA -0.10 0.18 0.51 -0.75 4.13 3.96 2a7yA18 VAL 5 HB -0.06 -0.06 -0.03 -0.04 2.12 1.93 2a7yA18 VAL 5 HG13 -0.04 0.00 0.05 -0.04 0.97 0.94 2a7yA18 VAL 5 HG23 -0.07 0.00 -0.05 -0.04 0.95 0.79 2a7yA18 GLY 6 H -0.15 0.70 0.42 -0.55 8.43 8.85 2a7yA18 GLY 6 HA2 -0.17 -0.03 0.37 -0.51 4.01 3.66 2a7yA18 GLY 6 HA3 -0.11 0.12 0.74 -0.51 4.01 4.25 2a7yA18 ASP 7 H -0.20 0.22 0.02 -0.55 8.40 7.90 2a7yA18 ASP 7 HA -0.22 0.11 0.88 -0.75 4.63 4.65 2a7yA18 ASP 7 HB2 -0.09 0.17 -0.11 -0.04 2.71 2.64 2a7yA18 ASP 7 HB3 -0.06 0.04 0.12 -0.04 2.70 2.75 2a7yA18 TYR 8 H 0.04 0.74 0.34 -0.55 8.29 8.86 2a7yA18 TYR 8 HA -0.21 0.09 1.09 -0.75 4.56 4.78 2a7yA18 TYR 8 HB2 -0.04 -0.08 -0.18 -0.04 3.06 2.72 2a7yA18 TYR 8 HB3 -0.62 0.10 -0.01 -0.04 2.98 2.40 2a7yA18 TYR 8 HD2 0.01 0.00 -0.50 -0.04 7.15 6.62 2a7yA18 TYR 8 HE2 -0.13 -0.08 -0.15 -0.04 6.85 6.44 2a7yA18 LEU 9 H -0.25 0.62 0.39 -0.55 8.37 8.58 2a7yA18 LEU 9 HA -0.19 0.38 0.95 -0.75 4.35 4.74 2a7yA18 LEU 9 HB2 -0.35 -0.02 -0.05 -0.04 1.64 1.18 2a7yA18 LEU 9 HB3 -0.25 -0.11 0.03 -0.04 1.64 1.27 2a7yA18 LEU 9 HG -0.25 0.06 -0.03 -0.04 1.64 1.38 2a7yA18 LEU 9 HD13 -0.72 -0.02 -0.13 -0.04 0.93 0.02 2a7yA18 LEU 9 HD23 -0.09 0.03 -0.35 -0.04 0.89 0.44 2a7yA18 VAL 10 H -0.09 0.49 0.28 -0.55 8.24 8.37 2a7yA18 VAL 10 HA 0.05 0.55 0.73 -0.75 4.13 4.69 2a7yA18 VAL 10 HB 0.03 -0.08 -0.18 -0.04 2.12 1.84 2a7yA18 VAL 10 HG13 0.12 -0.02 -0.25 -0.04 0.97 0.79 2a7yA18 VAL 10 HG23 0.12 -0.01 -0.31 -0.04 0.95 0.71 2a7yA18 VAL 11 H 0.08 0.77 0.20 -0.55 8.24 8.74 2a7yA18 VAL 11 HA 0.04 0.19 0.87 -0.75 4.13 4.48 2a7yA18 VAL 11 HB 0.05 -0.17 0.04 -0.04 2.12 2.01 2a7yA18 VAL 11 HG13 0.06 0.07 -0.11 -0.04 0.97 0.96 2a7yA18 VAL 11 HG23 0.07 0.01 -0.25 -0.04 0.95 0.73 2a7yA18 LYS 12 H 0.04 0.15 0.13 -0.55 8.42 8.18 2a7yA18 LYS 12 HA 0.05 0.27 0.82 -0.75 4.32 4.71 2a7yA18 LYS 12 HB2 0.05 0.02 -0.11 -0.04 1.87 1.79 2a7yA18 LYS 12 HB3 0.04 0.02 0.00 -0.04 1.79 1.81 2a7yA18 LYS 12 HG2 0.03 -0.01 0.05 -0.04 1.46 1.48 2a7yA18 LYS 12 HG3 0.05 0.11 0.06 -0.04 1.46 1.63 2a7yA18 LYS 12 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.65 2a7yA18 LYS 12 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 2a7yA18 LYS 12 HE2 0.04 0.08 0.02 -0.04 2.99 3.08 2a7yA18 LYS 12 HE3 0.04 -0.03 0.00 -0.04 2.99 2.96 2a7yA18 GLY 13 H 0.04 -0.07 0.04 -0.55 8.43 7.90 2a7yA18 GLY 13 HA2 0.03 0.15 0.50 -0.51 4.01 4.18 2a7yA18 GLY 13 HA3 0.03 0.03 0.29 -0.51 4.01 3.85 2a7yA18 THR 14 H 0.04 0.02 -0.42 -0.55 8.28 7.38 2a7yA18 THR 14 HA 0.02 0.11 0.63 -0.75 4.39 4.40 2a7yA18 THR 14 HB 0.04 0.00 0.05 -0.04 4.32 4.36 2a7yA18 THR 14 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 2a7yA18 THR 15 H 0.01 0.38 0.06 -0.55 8.28 8.19 2a7yA18 THR 15 HA 0.01 0.19 0.20 -0.75 4.39 4.03 2a7yA18 THR 15 HB 0.01 -0.05 0.05 -0.04 4.32 4.28 2a7yA18 THR 15 HG23 0.01 0.01 0.02 -0.04 1.22 1.21 2a7yA18 THR 16 H 0.00 -0.01 -0.29 -0.55 8.28 7.44 2a7yA18 THR 16 HA -0.01 0.10 0.35 -0.75 4.39 4.08 2a7yA18 THR 16 HB -0.00 -0.02 0.05 -0.04 4.32 4.31 2a7yA18 THR 16 HG23 -0.00 -0.02 -0.14 -0.04 1.22 1.02 2a7yA18 GLU 17 H 0.00 0.25 -0.60 -0.55 8.60 7.71 2a7yA18 GLU 17 HA -0.02 0.15 0.67 -0.75 4.29 4.34 2a7yA18 GLU 17 HB2 0.01 0.06 -0.06 -0.04 2.09 2.06 2a7yA18 GLU 17 HB3 0.00 -0.13 -0.10 -0.04 1.99 1.72 2a7yA18 GLU 17 HG2 -0.00 -0.01 -0.18 -0.04 2.34 2.11 2a7yA18 GLU 17 HG3 0.01 -0.04 -0.08 -0.04 2.34 2.20 2a7yA18 ARG 18 H -0.07 0.03 0.05 -0.55 8.46 7.92 2a7yA18 ARG 18 HA -0.12 0.19 0.63 -0.75 4.34 4.28 2a7yA18 ARG 18 HB2 -0.40 -0.13 0.16 -0.04 1.90 1.50 2a7yA18 ARG 18 HB3 -0.51 0.02 0.02 -0.04 1.80 1.29 2a7yA18 ARG 18 HG2 -0.17 -0.01 0.02 -0.04 1.67 1.47 2a7yA18 ARG 18 HG3 -0.12 0.08 -0.01 -0.04 1.67 1.58 2a7yA18 ARG 18 HD2 -0.08 -0.07 0.08 -0.04 3.22 3.11 2a7yA18 ARG 18 HD3 -0.10 -0.02 0.05 -0.04 3.22 3.11 2a7yA18 HIS 19 H -0.12 0.07 0.00 -0.55 8.41 7.81 2a7yA18 HIS 19 HA 0.04 0.20 0.50 -0.75 4.63 4.62 2a7yA18 HIS 19 HB2 0.08 0.03 -0.05 -0.04 3.26 3.28 2a7yA18 HIS 19 HB3 0.04 0.12 0.02 -0.04 3.20 3.33 2a7yA18 HIS 19 HD2 -0.00 -0.03 0.13 -0.04 6.97 7.02 2a7yA18 HIS 19 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.65 2a7yA18 ASP 20 H 0.12 0.48 0.15 -0.55 8.40 8.60 2a7yA18 ASP 20 HA 0.11 0.12 0.54 -0.75 4.63 4.65 2a7yA18 ASP 20 HB2 0.06 0.01 -0.02 -0.04 2.71 2.72 2a7yA18 ASP 20 HB3 0.07 0.01 0.02 -0.04 2.70 2.76 2a7yA18 GLN 21 H 0.11 0.09 0.17 -0.55 8.47 8.30 2a7yA18 GLN 21 HA 0.20 0.15 0.48 -0.75 4.36 4.43 2a7yA18 GLN 21 HB2 0.11 -0.06 -0.03 -0.04 2.15 2.12 2a7yA18 GLN 21 HB3 0.16 0.03 0.00 -0.04 2.02 2.17 2a7yA18 GLN 21 HG2 0.13 0.04 0.03 -0.04 2.40 2.55 2a7yA18 GLN 21 HG3 0.09 -0.11 -0.04 -0.04 2.39 2.29 2a7yA18 GLN 21 HE21 0.07 -0.07 -0.04 -0.04 6.97 6.89 2a7yA18 GLN 21 HE22 0.08 0.09 0.02 -0.04 7.69 7.83 2a7yA18 HIS 22 H 0.36 0.16 -0.09 -0.55 8.41 8.30 2a7yA18 HIS 22 HA 0.11 0.72 1.03 -0.75 4.63 5.73 2a7yA18 HIS 22 HB2 0.06 0.06 -0.41 -0.04 3.26 2.93 2a7yA18 HIS 22 HB3 0.12 -0.07 -0.42 -0.04 3.20 2.79 2a7yA18 HIS 22 HD2 -0.11 -0.01 -0.22 -0.04 6.97 6.58 2a7yA18 HIS 22 HE1 -0.34 -0.11 -0.12 -0.04 7.75 7.13 2a7yA18 ALA 23 H -0.31 0.48 0.31 -0.55 8.40 8.33 2a7yA18 ALA 23 HA 0.36 0.02 0.41 -0.75 4.34 4.38 2a7yA18 ALA 23 HB3 -0.35 0.05 -0.19 -0.04 1.41 0.88 2a7yA18 GLU 24 H 0.02 0.61 0.33 -0.55 8.60 9.01 2a7yA18 GLU 24 HA -0.31 0.19 0.94 -0.75 4.29 4.36 2a7yA18 GLU 24 HB2 -0.07 -0.04 0.04 -0.04 2.09 1.98 2a7yA18 GLU 24 HB3 -0.10 -0.01 0.19 -0.04 1.99 2.04 2a7yA18 GLU 24 HG2 -0.29 -0.04 -0.46 -0.04 2.34 1.51 2a7yA18 GLU 24 HG3 -0.77 0.10 -0.20 -0.04 2.34 1.43 2a7yA18 ILE 25 H -0.30 0.80 0.39 -0.55 8.25 8.59 2a7yA18 ILE 25 HA -0.16 0.12 0.83 -0.75 4.18 4.21 2a7yA18 ILE 25 HB -0.17 0.13 0.17 -0.04 1.89 1.97 2a7yA18 ILE 25 HG12 -0.25 -0.03 -0.18 -0.04 1.49 0.99 2a7yA18 ILE 25 HG13 -0.24 -0.02 -0.08 -0.04 1.21 0.82 2a7yA18 ILE 25 HG23 -0.07 -0.02 -0.30 -0.04 0.93 0.51 2a7yA18 ILE 25 HD13 -0.32 0.01 -0.16 -0.04 0.88 0.37 2a7yA18 ILE 26 H -0.13 0.36 0.28 -0.55 8.25 8.21 2a7yA18 ILE 26 HA -0.11 0.09 0.95 -0.75 4.18 4.35 2a7yA18 ILE 26 HB -0.08 0.02 0.07 -0.04 1.89 1.86 2a7yA18 ILE 26 HG12 -0.08 0.06 0.01 -0.04 1.49 1.43 2a7yA18 ILE 26 HG13 -0.07 -0.01 -0.04 -0.04 1.21 1.06 2a7yA18 ILE 26 HG23 -0.12 -0.00 -0.09 -0.04 0.93 0.68 2a7yA18 ILE 26 HD13 -0.12 -0.00 0.07 -0.04 0.88 0.80 2a7yA18 GLU 27 H -0.08 0.29 0.20 -0.55 8.60 8.46 2a7yA18 GLU 27 HA -0.05 0.18 0.82 -0.75 4.29 4.48 2a7yA18 GLU 27 HB2 -0.05 0.04 -0.05 -0.04 2.09 1.99 2a7yA18 GLU 27 HB3 -0.06 -0.02 0.15 -0.04 1.99 2.02 2a7yA18 GLU 27 HG2 -0.05 -0.03 -0.38 -0.04 2.34 1.84 2a7yA18 GLU 27 HG3 -0.04 0.04 -0.03 -0.04 2.34 2.26 2a7yA18 VAL 28 H -0.04 0.22 -0.02 -0.55 8.24 7.85 2a7yA18 VAL 28 HA 0.02 0.11 0.80 -0.75 4.13 4.30 2a7yA18 VAL 28 HB -0.04 0.01 -0.09 -0.04 2.12 1.95 2a7yA18 VAL 28 HG13 -0.00 -0.02 -0.27 -0.04 0.97 0.64 2a7yA18 VAL 28 HG23 -0.04 0.01 -0.32 -0.04 0.95 0.56 2a7yA18 ARG 29 H -0.10 0.24 0.17 -0.55 8.46 8.22 2a7yA18 ARG 29 HA -0.08 0.02 0.35 -0.75 4.34 3.88 2a7yA18 ARG 29 HB2 -0.17 -0.06 0.05 -0.04 1.90 1.68 2a7yA18 ARG 29 HB3 -0.23 0.29 0.10 -0.04 1.80 1.93 2a7yA18 ARG 29 HG2 -0.09 -0.08 0.04 -0.04 1.67 1.50 2a7yA18 ARG 29 HG3 -0.12 -0.03 -0.07 -0.04 1.67 1.40 2a7yA18 ARG 29 HD2 -0.15 0.25 -0.30 -0.04 3.22 2.98 2a7yA18 ARG 29 HD3 -0.09 -0.10 -0.34 -0.04 3.22 2.66 2a7yA18 SER 30 H -0.11 0.16 -0.20 -0.55 8.46 7.76 2a7yA18 SER 30 HA -0.05 0.15 0.61 -0.75 4.49 4.44 2a7yA18 SER 30 HB2 -0.07 0.20 -0.09 -0.04 3.95 3.95 2a7yA18 SER 30 HB3 -0.09 0.07 0.10 -0.04 3.93 3.97 2a7yA18 ALA 31 H -0.04 0.25 0.10 -0.55 8.40 8.16 2a7yA18 ALA 31 HA -0.11 0.10 0.29 -0.75 4.34 3.87 2a7yA18 ALA 31 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2a7yA18 ASP 32 H -0.03 0.01 -0.32 -0.55 8.40 7.52 2a7yA18 ASP 32 HA 0.07 0.14 0.48 -0.75 4.63 4.57 2a7yA18 ASP 32 HB2 -0.01 -0.07 0.00 -0.04 2.71 2.60 2a7yA18 ASP 32 HB3 0.03 0.08 0.08 -0.04 2.70 2.85 2a7yA18 GLY 33 H -0.06 0.38 -0.51 -0.55 8.43 7.70 2a7yA18 GLY 33 HA2 0.06 -0.03 0.15 -0.51 4.01 3.68 2a7yA18 GLY 33 HA3 0.03 0.23 0.64 -0.51 4.01 4.40 2a7yA18 SER 34 H -0.05 -0.11 -0.14 -0.55 8.46 7.61 2a7yA18 SER 34 HA -0.06 0.12 0.41 -0.75 4.49 4.20 2a7yA18 SER 34 HB2 -0.08 -0.06 0.06 -0.04 3.95 3.82 2a7yA18 SER 34 HB3 -0.06 0.10 0.02 -0.04 3.93 3.95 2a7yA18 PRO 35 HA -0.98 0.05 0.31 -0.51 4.44 3.32 2a7yA18 PRO 35 HB2 -0.05 -0.00 0.01 -0.04 2.28 2.20 2a7yA18 PRO 35 HB3 -0.23 -0.07 0.18 -0.04 2.02 1.86 2a7yA18 PRO 35 HG2 0.03 -0.01 0.11 -0.04 2.03 2.12 2a7yA18 PRO 35 HG3 0.02 0.10 0.20 -0.04 2.03 2.31 2a7yA18 PRO 35 HD2 -0.05 0.04 0.19 -0.04 3.68 3.82 2a7yA18 PRO 35 HD3 -0.05 0.22 0.33 -0.04 3.65 4.11 2a7yA18 PRO 36 HA -0.58 0.06 0.38 -0.51 4.44 3.80 2a7yA18 PRO 36 HB2 -0.63 0.07 -0.03 -0.04 2.28 1.65 2a7yA18 PRO 36 HB3 -1.89 0.01 0.00 -0.04 2.02 0.10 2a7yA18 PRO 36 HG2 -0.27 -0.01 -0.10 -0.04 2.03 1.61 2a7yA18 PRO 36 HG3 -0.25 0.04 -0.00 -0.04 2.03 1.78 2a7yA18 PRO 36 HD2 -0.16 0.08 0.17 -0.04 3.68 3.73 2a7yA18 PRO 36 HD3 -0.05 0.09 0.22 -0.04 3.65 3.87 2a7yA18 TYR 37 H -0.22 0.51 0.27 -0.55 8.29 8.29 2a7yA18 TYR 37 HA -0.15 0.12 0.96 -0.75 4.56 4.74 2a7yA18 TYR 37 HB2 -0.16 -0.04 -0.00 -0.04 3.06 2.82 2a7yA18 TYR 37 HB3 -0.15 0.01 -0.00 -0.04 2.98 2.80 2a7yA18 TYR 37 HD2 -0.12 0.00 -0.02 -0.04 7.15 6.97 2a7yA18 TYR 37 HE2 -0.06 -0.01 -0.10 -0.04 6.85 6.63 2a7yA18 VAL 38 H -0.03 0.46 0.23 -0.55 8.24 8.35 2a7yA18 VAL 38 HA -0.10 0.18 1.26 -0.75 4.13 4.71 2a7yA18 VAL 38 HB -0.07 -0.04 0.27 -0.04 2.12 2.24 2a7yA18 VAL 38 HG13 -0.07 0.00 -0.08 -0.04 0.97 0.78 2a7yA18 VAL 38 HG23 -0.07 0.00 -0.07 -0.04 0.95 0.77 2a7yA18 VAL 39 H -0.19 0.49 0.31 -0.55 8.24 8.31 2a7yA18 VAL 39 HA -0.21 0.25 0.84 -0.75 4.13 4.25 2a7yA18 VAL 39 HB -0.21 -0.02 -0.19 -0.04 2.12 1.66 2a7yA18 VAL 39 HG13 -0.71 -0.02 -0.32 -0.04 0.97 -0.11 2a7yA18 VAL 39 HG23 -0.25 -0.02 -0.38 -0.04 0.95 0.26 2a7yA18 ARG 40 H -0.25 0.62 0.39 -0.55 8.46 8.67 2a7yA18 ARG 40 HA -0.33 0.22 1.23 -0.75 4.34 4.71 2a7yA18 ARG 40 HB2 -0.11 0.01 -0.01 -0.04 1.90 1.75 2a7yA18 ARG 40 HB3 -0.07 -0.07 0.13 -0.04 1.80 1.75 2a7yA18 ARG 40 HG2 0.04 -0.03 -0.34 -0.04 1.67 1.31 2a7yA18 ARG 40 HG3 -0.01 0.08 -0.04 -0.04 1.67 1.66 2a7yA18 ARG 40 HD2 -0.02 -0.01 -0.06 -0.04 3.22 3.09 2a7yA18 ARG 40 HD3 0.00 -0.04 -0.09 -0.04 3.22 3.05 2a7yA18 TRP 41 H -0.28 0.58 0.26 -0.55 7.97 7.99 2a7yA18 TRP 41 HA 0.14 0.07 0.86 -0.75 4.62 4.93 2a7yA18 TRP 41 HB2 0.10 -0.17 0.27 -0.04 3.23 3.39 2a7yA18 TRP 41 HB3 0.09 0.06 0.10 -0.04 3.23 3.44 2a7yA18 TRP 41 HD1 0.18 -0.05 -0.08 -0.04 7.22 7.23 2a7yA18 TRP 41 HE1 0.05 0.02 -0.14 -0.04 10.20 10.08 2a7yA18 TRP 41 HE3 0.12 0.07 0.13 -0.04 7.59 7.86 2a7yA18 TRP 41 HZ2 0.05 -0.01 -0.10 -0.04 7.44 7.34 2a7yA18 TRP 41 HZ3 0.09 0.15 -0.12 -0.04 7.13 7.21 2a7yA18 TRP 41 HH2 0.07 -0.07 -0.11 -0.04 7.19 7.04 2a7yA18 LEU 42 H 0.31 0.22 0.16 -0.55 8.37 8.52 2a7yA18 LEU 42 HA 0.15 0.14 0.33 -0.75 4.35 4.21 2a7yA18 LEU 42 HB2 0.36 -0.09 0.13 -0.04 1.64 2.00 2a7yA18 LEU 42 HB3 0.16 0.07 -0.01 -0.04 1.64 1.82 2a7yA18 LEU 42 HG 0.25 0.01 0.12 -0.04 1.64 1.98 2a7yA18 LEU 42 HD13 0.04 0.01 -0.03 -0.04 0.93 0.92 2a7yA18 LEU 42 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.76 2a7yA18 VAL 43 H 0.30 0.07 0.02 -0.55 8.24 8.08 2a7yA18 VAL 43 HA 0.11 0.15 0.27 -0.75 4.13 3.91 2a7yA18 VAL 43 HB -0.02 0.06 0.07 -0.04 2.12 2.19 2a7yA18 VAL 43 HG13 0.07 -0.01 -0.01 -0.04 0.97 0.97 2a7yA18 VAL 43 HG23 -0.02 0.00 -0.05 -0.04 0.95 0.84 2a7yA18 ASN 44 H 0.20 -0.17 -0.93 -0.55 8.53 7.07 2a7yA18 ASN 44 HA 0.03 0.22 0.86 -0.75 4.76 5.11 2a7yA18 ASN 44 HB2 0.23 -0.16 0.01 -0.04 2.88 2.91 2a7yA18 ASN 44 HB3 -0.01 0.08 -0.07 -0.04 2.79 2.75 2a7yA18 ASN 44 HD21 0.29 -0.21 -0.13 -0.04 7.03 6.95 2a7yA18 ASN 44 HD22 0.09 0.22 -0.51 -0.04 7.74 7.50 2a7yA18 GLY 45 H 0.24 0.16 0.02 -0.55 8.43 8.31 2a7yA18 GLY 45 HA2 0.07 0.05 0.31 -0.51 4.01 3.93 2a7yA18 GLY 45 HA3 -0.02 0.20 0.96 -0.51 4.01 4.64 2a7yA18 HIS 46 H 0.30 0.43 0.33 -0.55 8.41 8.92 2a7yA18 HIS 46 HA 0.14 0.09 0.41 -0.75 4.63 4.51 2a7yA18 HIS 46 HB2 0.46 -0.08 -0.16 -0.04 3.26 3.44 2a7yA18 HIS 46 HB3 0.38 0.03 -0.05 -0.04 3.20 3.52 2a7yA18 HIS 46 HD2 0.05 -0.04 -0.06 -0.04 6.97 6.87 2a7yA18 HIS 46 HE1 0.05 -0.04 0.07 -0.04 7.75 7.79 2a7yA18 GLU 47 H 0.26 0.23 0.19 -0.55 8.60 8.74 2a7yA18 GLU 47 HA -0.05 0.11 1.04 -0.75 4.29 4.64 2a7yA18 GLU 47 HB2 0.05 0.01 0.08 -0.04 2.09 2.20 2a7yA18 GLU 47 HB3 -0.02 0.04 0.02 -0.04 1.99 1.99 2a7yA18 GLU 47 HG2 0.01 0.03 -0.04 -0.04 2.34 2.30 2a7yA18 GLU 47 HG3 0.01 0.00 -0.11 -0.04 2.34 2.20 2a7yA18 THR 48 H -0.16 0.51 0.31 -0.55 8.28 8.39 2a7yA18 THR 48 HA -0.02 0.12 0.57 -0.75 4.39 4.31 2a7yA18 THR 48 HB 0.10 0.15 -0.27 -0.04 4.32 4.26 2a7yA18 THR 48 HG23 -0.16 -0.03 -0.24 -0.04 1.22 0.75 2a7yA18 THR 49 H -0.00 0.23 0.09 -0.55 8.28 8.05 2a7yA18 THR 49 HA -0.11 0.18 1.16 -0.75 4.39 4.86 2a7yA18 THR 49 HB -0.01 0.01 0.17 -0.04 4.32 4.44 2a7yA18 THR 49 HG23 -0.16 0.01 -0.18 -0.04 1.22 0.84 2a7yA18 VAL 50 H -0.11 0.37 0.23 -0.55 8.24 8.18 2a7yA18 VAL 50 HA 0.12 0.19 0.71 -0.75 4.13 4.39 2a7yA18 VAL 50 HB -0.05 -0.03 -0.08 -0.04 2.12 1.92 2a7yA18 VAL 50 HG13 0.21 -0.00 -0.32 -0.04 0.97 0.82 2a7yA18 VAL 50 HG23 -0.01 -0.00 -0.26 -0.04 0.95 0.63 2a7yA18 TYR 51 H 0.31 0.24 0.11 -0.55 8.29 8.40 2a7yA18 TYR 51 HA 0.10 0.15 0.94 -0.75 4.56 5.00 2a7yA18 TYR 51 HB2 0.06 0.05 0.21 -0.04 3.06 3.34 2a7yA18 TYR 51 HB3 0.05 -0.01 0.07 -0.04 2.98 3.05 2a7yA18 TYR 51 HD2 0.02 0.00 0.00 -0.04 7.15 7.13 2a7yA18 TYR 51 HE2 -0.01 0.06 -0.06 -0.04 6.85 6.80 2a7yA18 PRO 52 HA 0.14 0.12 0.46 -0.51 4.44 4.64 2a7yA18 PRO 52 HB2 0.06 -0.04 -0.15 -0.04 2.28 2.11 2a7yA18 PRO 52 HB3 0.06 0.03 -0.10 -0.04 2.02 1.96 2a7yA18 PRO 52 HG2 0.20 0.08 -0.08 -0.04 2.03 2.19 2a7yA18 PRO 52 HG3 -0.05 0.04 -0.09 -0.04 2.03 1.89 2a7yA18 PRO 52 HD2 0.28 0.15 0.23 -0.04 3.68 4.30 2a7yA18 PRO 52 HD3 0.21 0.22 -0.18 -0.04 3.65 3.87 2a7yA18 GLY 53 H 0.19 0.20 -0.08 -0.55 8.43 8.19 2a7yA18 GLY 53 HA2 0.11 0.11 0.26 -0.51 4.01 3.98 2a7yA18 GLY 53 HA3 0.09 0.09 0.78 -0.51 4.01 4.46 2a7yA18 SER 54 H 0.07 0.14 0.13 -0.55 8.46 8.26 2a7yA18 SER 54 HA 0.12 0.28 0.75 -0.75 4.49 4.88 2a7yA18 SER 54 HB2 0.05 -0.01 0.05 -0.04 3.95 4.00 2a7yA18 SER 54 HB3 0.06 0.07 0.19 -0.04 3.93 4.21 2a7yA18 ASP 55 H 0.07 0.04 0.02 -0.55 8.40 7.97 2a7yA18 ASP 55 HA 0.04 0.32 0.80 -0.75 4.63 5.03 2a7yA18 ASP 55 HB2 0.04 0.05 0.16 -0.04 2.71 2.91 2a7yA18 ASP 55 HB3 0.04 0.05 0.04 -0.04 2.70 2.79 2a7yA18 ALA 56 H 0.06 0.02 -0.47 -0.55 8.40 7.45 2a7yA18 ALA 56 HA -0.02 0.23 0.44 -0.75 4.34 4.24 2a7yA18 ALA 56 HB3 -0.11 -0.01 -0.06 -0.04 1.41 1.20 2a7yA18 VAL 57 H -0.01 0.60 0.44 -0.55 8.24 8.72 2a7yA18 VAL 57 HA -0.00 0.19 0.88 -0.75 4.13 4.45 2a7yA18 VAL 57 HB 0.02 0.05 0.06 -0.04 2.12 2.22 2a7yA18 VAL 57 HG13 0.03 0.02 -0.19 -0.04 0.97 0.79 2a7yA18 VAL 57 HG23 0.03 -0.03 0.11 -0.04 0.95 1.01 2a7yA18 VAL 58 H 0.01 0.16 0.17 -0.55 8.24 8.02 2a7yA18 VAL 58 HA -0.05 0.42 1.05 -0.75 4.13 4.79 2a7yA18 VAL 58 HB 0.01 -0.04 0.14 -0.04 2.12 2.19 2a7yA18 VAL 58 HG13 -0.02 -0.00 -0.06 -0.04 0.97 0.84 2a7yA18 VAL 58 HG23 -0.03 0.00 -0.06 -0.04 0.95 0.81 2a7yA18 VAL 59 H 0.02 0.74 0.30 -0.55 8.24 8.74 2a7yA18 VAL 59 HA 0.05 0.19 0.88 -0.75 4.13 4.49 2a7yA18 VAL 59 HB 0.09 -0.07 -0.03 -0.04 2.12 2.07 2a7yA18 VAL 59 HG13 0.00 0.01 -0.15 -0.04 0.97 0.80 2a7yA18 VAL 59 HG23 0.07 0.00 -0.34 -0.04 0.95 0.65 2a7yA18 THR 60 H 0.09 0.07 0.12 -0.55 8.28 8.01 2a7yA18 THR 60 HA 0.25 0.30 0.90 -0.75 4.39 5.08 2a7yA18 THR 60 HB 0.09 -0.18 0.22 -0.04 4.32 4.40 2a7yA18 THR 60 HG23 0.06 0.06 -0.07 -0.04 1.22 1.23 2a7yA18 ALA 61 H 0.15 0.23 0.17 -0.55 8.40 8.40 2a7yA18 ALA 61 HA 0.06 0.11 0.24 -0.75 4.34 4.00 2a7yA18 ALA 61 HB3 0.11 0.05 0.11 -0.04 1.41 1.64 2a7yA18 THR 62 H 0.05 0.10 -0.08 -0.55 8.28 7.80 2a7yA18 THR 62 HA 0.00 0.15 0.52 -0.75 4.39 4.30 2a7yA18 THR 62 HB 0.01 0.07 -0.03 -0.04 4.32 4.33 2a7yA18 THR 62 HG23 0.02 0.03 0.04 -0.04 1.22 1.26 2a7yA18 GLU 63 H -0.01 0.06 -0.13 -0.55 8.60 7.98 2a7yA18 GLU 63 HA -0.11 0.08 0.41 -0.75 4.29 3.92 2a7yA18 GLU 63 HB2 -0.02 0.01 -0.02 -0.04 2.09 2.02 2a7yA18 GLU 63 HB3 -0.24 0.08 0.03 -0.04 1.99 1.81 2a7yA18 GLU 63 HG2 0.02 -0.12 0.05 -0.04 2.34 2.25 2a7yA18 GLU 63 HG3 0.02 0.07 0.03 -0.04 2.34 2.42 2a7yA18 HIS 64 H -0.10 0.06 -1.05 -0.55 8.41 6.77 2a7yA18 HIS 64 HA -0.79 0.06 0.33 -0.75 4.63 3.48 2a7yA18 HIS 64 HB2 -1.95 -0.04 -0.10 -0.04 3.26 1.12 2a7yA18 HIS 64 HB3 -0.60 0.06 0.12 -0.04 3.20 2.73 2a7yA18 HIS 64 HD2 -0.10 -0.08 -0.10 -0.04 6.97 6.64 2a7yA18 HIS 64 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 2a7yA18 ALA 65 H -0.34 0.37 -0.11 -0.55 8.40 7.78 2a7yA18 ALA 65 HA -0.75 0.03 0.18 -0.75 4.34 3.04 2a7yA18 ALA 65 HB3 -0.21 0.01 0.16 -0.04 1.41 1.33 2a7yA18 GLU 66 H -0.18 0.21 0.02 -0.55 8.60 8.10 2a7yA18 GLU 66 HA -0.10 0.08 0.29 -0.75 4.29 3.80 2a7yA18 GLU 66 HB2 -0.02 0.04 0.00 -0.04 2.09 2.07 2a7yA18 GLU 66 HB3 -0.05 0.04 0.10 -0.04 1.99 2.04 2a7yA18 GLU 66 HG2 -0.01 0.05 0.05 -0.04 2.34 2.38 2a7yA18 GLU 66 HG3 -0.09 -0.04 0.12 -0.04 2.34 2.29 2a7yA18 ALA 67 H -0.19 0.16 -0.27 -0.55 8.40 7.55 2a7yA18 ALA 67 HA 0.03 0.03 0.40 -0.75 4.34 4.05 2a7yA18 ALA 67 HB3 -0.40 0.06 0.05 -0.04 1.41 1.08 2a7yA18 GLU 68 H -0.48 0.56 -0.33 -0.55 8.60 7.80 2a7yA18 GLU 68 HA 0.16 0.02 0.10 -0.75 4.29 3.82 2a7yA18 GLU 68 HB2 -0.18 0.19 0.10 -0.04 2.09 2.15 2a7yA18 GLU 68 HB3 -0.08 0.02 0.05 -0.04 1.99 1.94 2a7yA18 GLU 68 HG2 0.35 -0.09 -0.08 -0.04 2.34 2.48 2a7yA18 GLU 68 HG3 0.59 0.24 -0.11 -0.04 2.34 3.03 2a7yA18 LYS 69 H -0.11 0.47 -0.15 -0.55 8.42 8.08 2a7yA18 LYS 69 HA -0.03 0.04 0.47 -0.75 4.32 4.04 2a7yA18 LYS 69 HB2 -0.05 0.01 0.03 -0.04 1.87 1.82 2a7yA18 LYS 69 HB3 -0.06 0.03 0.06 -0.04 1.79 1.78 2a7yA18 LYS 69 HG2 -0.09 0.17 0.20 -0.04 1.46 1.70 2a7yA18 LYS 69 HG3 -0.05 -0.05 0.14 -0.04 1.46 1.46 2a7yA18 LYS 69 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.61 2a7yA18 LYS 69 HD3 -0.07 -0.00 -0.02 -0.04 1.68 1.56 2a7yA18 LYS 69 HE2 -0.07 -0.13 0.05 -0.04 2.99 2.80 2a7yA18 LYS 69 HE3 -0.04 0.01 0.06 -0.04 2.99 2.97 2a7yA18 ARG 70 H -0.04 0.49 -0.00 -0.55 8.46 8.36 2a7yA18 ARG 70 HA -0.02 0.06 0.33 -0.75 4.34 3.95 2a7yA18 ARG 70 HB2 0.01 0.08 0.17 -0.04 1.90 2.12 2a7yA18 ARG 70 HB3 0.00 -0.04 0.06 -0.04 1.80 1.78 2a7yA18 ARG 70 HG2 -0.02 -0.02 0.05 -0.04 1.67 1.65 2a7yA18 ARG 70 HG3 -0.03 0.09 0.14 -0.04 1.67 1.83 2a7yA18 ARG 70 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 2a7yA18 ARG 70 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.14 2a7yA18 ALA 71 H 0.03 0.70 -0.11 -0.55 8.40 8.47 2a7yA18 ALA 71 HA 0.06 -0.02 0.43 -0.75 4.34 4.05 2a7yA18 ALA 71 HB3 0.17 0.02 0.07 -0.04 1.41 1.62 2a7yA18 ALA 72 H -0.02 0.51 -0.31 -0.55 8.40 8.04 2a7yA18 ALA 72 HA -0.62 -0.04 0.82 -0.75 4.34 3.74 2a7yA18 ALA 72 HB3 -0.51 0.04 0.15 -0.04 1.41 1.04 2a7yA18 ALA 73 H -0.12 0.44 -0.16 -0.55 8.40 8.01 2a7yA18 ALA 73 HA -0.11 0.08 0.41 -0.75 4.34 3.96 2a7yA18 ALA 73 HB3 -0.02 0.05 0.11 -0.04 1.41 1.50 2a7yA18 ARG 74 H -0.01 0.13 -0.31 -0.55 8.46 7.72 2a7yA18 ARG 74 HA 0.02 0.15 0.62 -0.75 4.34 4.37 2a7yA18 ARG 74 HB2 0.04 -0.09 0.23 -0.04 1.90 2.05 2a7yA18 ARG 74 HB3 0.05 -0.04 0.01 -0.04 1.80 1.78 2a7yA18 ARG 74 HG2 0.00 0.08 -0.04 -0.04 1.67 1.68 2a7yA18 ARG 74 HG3 0.02 -0.09 -0.01 -0.04 1.67 1.55 2a7yA18 ARG 74 HD2 -0.00 -0.05 -0.00 -0.04 3.22 3.12 2a7yA18 ARG 74 HD3 -0.04 0.08 0.06 -0.04 3.22 3.28 2a7yA18 ALA 75 H 0.07 0.61 0.07 -0.55 8.40 8.60 2a7yA18 ALA 75 HA 0.15 0.05 0.35 -0.75 4.34 4.14 2a7yA18 ALA 75 HB3 0.36 -0.05 0.10 -0.04 1.41 1.78 2a7yA18 GLY 76 H -0.09 0.29 -0.07 -0.55 8.43 8.01 2a7yA18 GLY 76 HA2 0.23 0.05 0.32 -0.51 4.01 4.11 2a7yA18 GLY 76 HA3 0.10 -0.01 0.29 -0.51 4.01 3.88 2a7yA18 HIS 77 H 0.14 0.47 -0.95 -0.55 8.41 7.52 2a7yA18 HIS 77 HA -0.05 0.10 0.49 -0.75 4.63 4.42 2a7yA18 HIS 77 HB2 -0.02 0.24 -0.00 -0.04 3.26 3.44 2a7yA18 HIS 77 HB3 0.01 -0.05 0.01 -0.04 3.20 3.12 2a7yA18 HIS 77 HD2 -0.00 -0.04 -0.09 -0.04 6.97 6.80 2a7yA18 HIS 77 HE1 -0.02 -0.07 0.03 -0.04 7.75 7.65 2a7yA18 ALA 78 H 0.13 0.21 -0.16 -0.55 8.40 8.03 2a7yA18 ALA 78 HA 0.04 0.10 0.54 -0.75 4.34 4.26 2a7yA18 ALA 78 HB3 0.09 0.03 0.04 -0.04 1.41 1.52 2a7yA18 ALA 79 H 0.06 0.02 -0.08 -0.55 8.40 7.86 2a7yA18 ALA 79 HA 0.10 0.22 0.79 -0.75 4.34 4.69 2a7yA18 ALA 79 HB3 0.18 0.02 -0.04 -0.04 1.41 1.52 2a7yA18 THR 80 H 0.07 0.02 0.02 -0.55 8.28 7.84 2a7yA18 THR 80 HA 0.04 0.27 0.74 -0.75 4.39 4.69 2a7yA18 THR 80 HB -0.01 0.04 0.08 -0.04 4.32 4.39 2a7yA18 THR 80 HG23 0.05 0.01 -0.02 -0.04 1.22 1.21