============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 27 0.900 12.863 8.558 3.199 -99.200 -91.000 TRP 31 1.040 12.114 -2.671 2.868 -99.200 -91.000 TRP6 31 1.020 11.605 -3.331 0.664 -99.200 -91.000 TRP 40 1.040 -5.937 3.244 3.000 -99.200 -91.000 TRP6 40 1.020 -5.115 4.947 4.414 -99.200 -91.000 TYR 45 0.840 9.163 7.373 7.044 -99.200 -91.000 TYR 50 0.840 3.944 4.864 -1.889 -99.200 -91.000 HIS 62 0.900 -9.634 -9.790 -11.967 -99.200 -91.000 HIS 63 0.900 -16.089 -4.068 -12.571 -99.200 -91.000 HIS 64 0.900 -16.339 -8.810 -12.066 -99.200 -91.000 HIS 65 0.900 -13.110 -9.320 -4.250 -99.200 -91.000 HIS 66 0.900 -8.245 -13.951 -9.261 -99.200 -91.000 HIS 67 0.900 -12.929 -16.971 -1.193 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrrA8 MET 1 HA -0.01 0.01 0.12 -0.75 4.52 3.88 2jrrA8 MET 1 HB2 -0.01 0.02 0.07 -0.04 2.15 2.19 2jrrA8 MET 1 HB3 -0.00 0.00 0.04 -0.04 2.03 2.03 2jrrA8 MET 1 HG2 -0.00 -0.05 -0.03 -0.04 2.63 2.50 2jrrA8 MET 1 HG3 -0.01 0.01 -0.21 -0.04 2.56 2.31 2jrrA8 MET 1 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.05 2jrrA8 THR 2 H -0.01 0.15 0.08 -0.55 8.28 7.96 2jrrA8 THR 2 HA -0.01 0.24 0.90 -0.75 4.39 4.76 2jrrA8 THR 2 HB -0.01 -0.06 0.02 -0.04 4.32 4.23 2jrrA8 THR 2 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.07 2jrrA8 ILE 3 H -0.00 0.13 0.12 -0.55 8.25 7.95 2jrrA8 ILE 3 HA -0.00 0.07 0.34 -0.75 4.18 3.84 2jrrA8 ILE 3 HB -0.01 0.20 0.03 -0.04 1.89 2.08 2jrrA8 ILE 3 HG12 0.00 0.01 -0.07 -0.04 1.49 1.40 2jrrA8 ILE 3 HG13 -0.00 -0.07 -0.44 -0.04 1.21 0.65 2jrrA8 ILE 3 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 2jrrA8 ILE 3 HD13 0.01 0.01 -0.17 -0.04 0.88 0.68 2jrrA8 GLN 4 H -0.01 0.13 -1.11 -0.55 8.47 6.93 2jrrA8 GLN 4 HA -0.01 0.01 0.23 -0.75 4.36 3.84 2jrrA8 GLN 4 HB2 -0.00 0.25 0.02 -0.04 2.15 2.37 2jrrA8 GLN 4 HB3 -0.00 -0.01 0.18 -0.04 2.02 2.15 2jrrA8 GLN 4 HG2 -0.00 -0.12 -0.21 -0.04 2.40 2.03 2jrrA8 GLN 4 HG3 -0.00 0.02 -0.06 -0.04 2.39 2.31 2jrrA8 GLN 4 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.86 2jrrA8 GLN 4 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.65 2jrrA8 ALA 5 H -0.01 0.02 -0.71 -0.55 8.40 7.16 2jrrA8 ALA 5 HA -0.01 0.07 0.50 -0.75 4.34 4.14 2jrrA8 ALA 5 HB3 -0.00 0.04 0.05 -0.04 1.41 1.46 2jrrA8 PRO 6 HA -0.02 0.10 0.31 -0.51 4.44 4.32 2jrrA8 PRO 6 HB2 -0.05 -0.01 0.17 -0.04 2.28 2.35 2jrrA8 PRO 6 HB3 -0.03 0.11 0.07 -0.04 2.02 2.13 2jrrA8 PRO 6 HG2 -0.03 0.00 -0.03 -0.04 2.03 1.92 2jrrA8 PRO 6 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 2jrrA8 PRO 6 HD2 -0.02 0.11 -0.05 -0.04 3.68 3.68 2jrrA8 PRO 6 HD3 -0.02 0.02 0.02 -0.04 3.65 3.64 2jrrA8 GLU 7 H -0.03 0.48 -0.55 -0.55 8.60 7.95 2jrrA8 GLU 7 HA -0.05 -0.01 0.29 -0.75 4.29 3.77 2jrrA8 GLU 7 HB2 -0.03 -0.01 0.03 -0.04 2.09 2.04 2jrrA8 GLU 7 HB3 -0.04 0.07 0.10 -0.04 1.99 2.07 2jrrA8 GLU 7 HG2 -0.08 0.01 -0.28 -0.04 2.34 1.95 2jrrA8 GLU 7 HG3 -0.05 -0.03 0.05 -0.04 2.34 2.27 2jrrA8 THR 8 H -0.07 0.11 0.24 -0.55 8.28 8.01 2jrrA8 THR 8 HA -0.10 0.31 1.00 -0.75 4.39 4.85 2jrrA8 THR 8 HB -0.06 -0.04 0.11 -0.04 4.32 4.28 2jrrA8 THR 8 HG23 -0.04 -0.01 -0.12 -0.04 1.22 1.00 2jrrA8 LYS 9 H -0.15 0.64 0.37 -0.55 8.42 8.73 2jrrA8 LYS 9 HA -0.10 0.14 0.88 -0.75 4.32 4.49 2jrrA8 LYS 9 HB2 -0.74 -0.03 0.04 -0.04 1.87 1.10 2jrrA8 LYS 9 HB3 -0.19 -0.01 -0.06 -0.04 1.79 1.49 2jrrA8 LYS 9 HG2 -0.14 0.06 -0.08 -0.04 1.46 1.25 2jrrA8 LYS 9 HG3 -0.27 0.01 -0.57 -0.04 1.46 0.59 2jrrA8 LYS 9 HD2 -0.60 -0.04 -0.15 -0.04 1.69 0.86 2jrrA8 LYS 9 HD3 -0.16 -0.04 -0.09 -0.04 1.68 1.35 2jrrA8 LYS 9 HE2 -0.04 -0.04 -0.07 -0.04 2.99 2.79 2jrrA8 LYS 9 HE3 -0.07 0.02 -0.08 -0.04 2.99 2.81 2jrrA8 ILE 10 H -0.02 0.19 0.09 -0.55 8.25 7.97 2jrrA8 ILE 10 HA 0.06 0.28 0.84 -0.75 4.18 4.60 2jrrA8 ILE 10 HB 0.02 -0.00 0.16 -0.04 1.89 2.03 2jrrA8 ILE 10 HG12 0.02 0.00 -0.10 -0.04 1.49 1.38 2jrrA8 ILE 10 HG13 -0.00 -0.03 -0.04 -0.04 1.21 1.09 2jrrA8 ILE 10 HG23 0.04 0.00 -0.18 -0.04 0.93 0.75 2jrrA8 ILE 10 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 2jrrA8 VAL 11 H 0.11 0.67 0.39 -0.55 8.24 8.86 2jrrA8 VAL 11 HA 0.09 0.12 0.70 -0.75 4.13 4.29 2jrrA8 VAL 11 HB 0.12 -0.13 0.08 -0.04 2.12 2.15 2jrrA8 VAL 11 HG13 0.25 0.02 -0.11 -0.04 0.97 1.09 2jrrA8 VAL 11 HG23 0.15 0.06 -0.05 -0.04 0.95 1.06 2jrrA8 ASP 12 H 0.07 0.15 0.17 -0.55 8.40 8.25 2jrrA8 ASP 12 HA 0.05 0.16 0.65 -0.75 4.63 4.73 2jrrA8 ASP 12 HB2 0.05 -0.01 0.08 -0.04 2.71 2.79 2jrrA8 ASP 12 HB3 0.04 0.03 0.16 -0.04 2.70 2.89 2jrrA8 LYS 13 H 0.08 0.07 -0.22 -0.55 8.42 7.79 2jrrA8 LYS 13 HA 0.05 0.21 0.81 -0.75 4.32 4.63 2jrrA8 LYS 13 HB2 0.07 -0.05 0.07 -0.04 1.87 1.92 2jrrA8 LYS 13 HB3 0.06 0.06 -0.11 -0.04 1.79 1.77 2jrrA8 LYS 13 HG2 0.09 -0.15 -0.03 -0.04 1.46 1.33 2jrrA8 LYS 13 HG3 0.11 0.06 -0.34 -0.04 1.46 1.25 2jrrA8 LYS 13 HD2 0.16 0.07 0.03 -0.04 1.69 1.90 2jrrA8 LYS 13 HD3 0.10 -0.02 -0.02 -0.04 1.68 1.69 2jrrA8 LYS 13 HE2 0.09 -0.08 -0.01 -0.04 2.99 2.96 2jrrA8 LYS 13 HE3 0.16 0.11 0.12 -0.04 2.99 3.34 2jrrA8 SER 14 H 0.04 0.16 0.12 -0.55 8.46 8.23 2jrrA8 SER 14 HA 0.05 0.11 0.39 -0.75 4.49 4.29 2jrrA8 SER 14 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 2jrrA8 SER 14 HB3 0.01 0.08 0.07 -0.04 3.93 4.05 2jrrA8 ARG 15 H 0.07 0.05 -0.09 -0.55 8.46 7.93 2jrrA8 ARG 15 HA 0.13 0.39 0.95 -0.75 4.34 5.06 2jrrA8 ARG 15 HB2 0.20 0.01 -0.15 -0.04 1.90 1.92 2jrrA8 ARG 15 HB3 0.00 -0.00 -0.11 -0.04 1.80 1.65 2jrrA8 ARG 15 HG2 0.01 -0.10 0.09 -0.04 1.67 1.63 2jrrA8 ARG 15 HG3 0.04 0.01 -0.01 -0.04 1.67 1.67 2jrrA8 ARG 15 HD2 -0.31 0.02 -0.02 -0.04 3.22 2.87 2jrrA8 ARG 15 HD3 -0.51 0.03 -0.07 -0.04 3.22 2.63 2jrrA8 VAL 16 H 0.13 0.58 0.20 -0.55 8.24 8.59 2jrrA8 VAL 16 HA 0.08 0.15 0.88 -0.75 4.13 4.49 2jrrA8 VAL 16 HB -0.23 0.01 0.05 -0.04 2.12 1.91 2jrrA8 VAL 16 HG13 -0.07 -0.01 -0.20 -0.04 0.97 0.64 2jrrA8 VAL 16 HG23 0.09 0.02 -0.29 -0.04 0.95 0.73 2jrrA8 ALA 17 H -0.47 0.19 0.05 -0.55 8.40 7.62 2jrrA8 ALA 17 HA -0.67 0.44 0.75 -0.75 4.34 4.11 2jrrA8 ALA 17 HB3 -1.07 0.05 0.04 -0.04 1.41 0.38 2jrrA8 CYS 18 H -0.30 0.43 0.19 -0.55 8.50 8.27 2jrrA8 CYS 18 HA -0.11 0.02 0.33 -0.75 4.58 4.07 2jrrA8 CYS 18 HB2 -0.44 0.05 0.05 -0.04 2.97 2.59 2jrrA8 CYS 18 HB3 -0.14 0.00 0.16 -0.04 2.97 2.95 2jrrA8 ASP 19 H -0.04 0.24 0.25 -0.55 8.40 8.30 2jrrA8 ASP 19 HA -0.08 -0.07 0.30 -0.75 4.63 4.02 2jrrA8 ASP 19 HB2 0.05 0.03 -0.07 -0.04 2.71 2.68 2jrrA8 ASP 19 HB3 0.20 0.17 -0.22 -0.04 2.70 2.80 2jrrA8 GLY 20 H -0.14 0.25 -0.90 -0.55 8.43 7.10 2jrrA8 GLY 20 HA2 -0.13 0.11 0.94 -0.51 4.01 4.41 2jrrA8 GLY 20 HA3 -0.07 -0.08 0.13 -0.51 4.01 3.48 2jrrA8 GLY 21 H -0.11 0.37 -0.10 -0.55 8.43 8.03 2jrrA8 GLY 21 HA2 -0.07 0.15 0.31 -0.51 4.01 3.89 2jrrA8 GLY 21 HA3 -0.10 0.08 0.53 -0.51 4.01 4.01 2jrrA8 GLU 22 H -0.12 -0.13 -0.41 -0.55 8.60 7.40 2jrrA8 GLU 22 HA -0.08 0.33 0.75 -0.75 4.29 4.53 2jrrA8 GLU 22 HB2 -0.10 -0.14 -0.01 -0.04 2.09 1.79 2jrrA8 GLU 22 HB3 -0.07 -0.13 0.19 -0.04 1.99 1.94 2jrrA8 GLU 22 HG2 -0.21 0.10 -0.38 -0.04 2.34 1.81 2jrrA8 GLU 22 HG3 -0.15 0.17 0.08 -0.04 2.34 2.40 2jrrA8 GLY 23 H -0.05 0.16 0.11 -0.55 8.43 8.10 2jrrA8 GLY 23 HA2 -0.03 0.13 0.36 -0.51 4.01 3.96 2jrrA8 GLY 23 HA3 -0.03 0.05 0.33 -0.51 4.01 3.85 2jrrA8 ALA 24 H -0.06 -0.03 -0.22 -0.55 8.40 7.54 2jrrA8 ALA 24 HA -0.04 0.27 0.76 -0.75 4.34 4.57 2jrrA8 ALA 24 HB3 -0.06 0.01 0.06 -0.04 1.41 1.38 2jrrA8 LEU 25 H -0.08 0.04 -0.54 -0.55 8.37 7.25 2jrrA8 LEU 25 HA -0.09 -0.34 0.23 -0.75 4.35 3.39 2jrrA8 LEU 25 HB2 -0.05 -0.01 0.11 -0.04 1.64 1.66 2jrrA8 LEU 25 HB3 -0.05 0.15 -0.10 -0.04 1.64 1.60 2jrrA8 LEU 25 HG -0.04 -0.02 -0.79 -0.04 1.64 0.75 2jrrA8 LEU 25 HD13 -0.03 0.02 -0.11 -0.04 0.93 0.77 2jrrA8 LEU 25 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.73 2jrrA8 GLY 26 H -0.17 -0.12 -0.64 -0.55 8.43 6.96 2jrrA8 GLY 26 HA2 -0.10 0.10 0.28 -0.51 4.01 3.78 2jrrA8 GLY 26 HA3 -0.28 0.00 0.35 -0.51 4.01 3.57 2jrrA8 HIS 27 H -0.54 0.35 0.26 -0.55 8.41 7.94 2jrrA8 HIS 27 HA -0.02 0.20 0.51 -0.75 4.63 4.56 2jrrA8 HIS 27 HB2 -0.16 -0.24 -0.06 -0.04 3.26 2.76 2jrrA8 HIS 27 HB3 -0.11 0.07 0.00 -0.04 3.20 3.12 2jrrA8 HIS 27 HD2 0.05 0.04 -0.07 -0.04 6.97 6.95 2jrrA8 HIS 27 HE1 0.05 -0.08 -0.22 -0.04 7.75 7.46 2jrrA8 PRO 28 HA -0.00 0.14 0.33 -0.51 4.44 4.40 2jrrA8 PRO 28 HB2 0.01 0.03 0.16 -0.04 2.28 2.44 2jrrA8 PRO 28 HB3 0.02 0.04 0.12 -0.04 2.02 2.15 2jrrA8 PRO 28 HG2 0.03 0.02 0.06 -0.04 2.03 2.10 2jrrA8 PRO 28 HG3 0.03 0.09 0.08 -0.04 2.03 2.19 2jrrA8 PRO 28 HD2 0.03 0.07 0.02 -0.04 3.68 3.77 2jrrA8 PRO 28 HD3 0.09 0.15 0.21 -0.04 3.65 4.06 2jrrA8 ARG 29 H -0.06 0.46 -0.69 -0.55 8.46 7.62 2jrrA8 ARG 29 HA -0.21 0.16 -0.10 -0.75 4.34 3.44 2jrrA8 ARG 29 HB2 -0.02 -0.02 -0.22 -0.04 1.90 1.60 2jrrA8 ARG 29 HB3 0.04 0.17 0.22 -0.04 1.80 2.18 2jrrA8 ARG 29 HG2 0.20 -0.02 -0.04 -0.04 1.67 1.77 2jrrA8 ARG 29 HG3 -0.16 -0.07 -0.21 -0.04 1.67 1.18 2jrrA8 ARG 29 HD2 -0.38 0.23 -0.01 -0.04 3.22 3.03 2jrrA8 ARG 29 HD3 -0.09 0.01 0.02 -0.04 3.22 3.12 2jrrA8 VAL 30 H -0.26 0.07 -0.13 -0.55 8.24 7.38 2jrrA8 VAL 30 HA -0.13 0.22 0.74 -0.75 4.13 4.20 2jrrA8 VAL 30 HB -0.41 -0.01 0.04 -0.04 2.12 1.70 2jrrA8 VAL 30 HG13 -0.67 0.00 -0.19 -0.04 0.97 0.07 2jrrA8 VAL 30 HG23 -0.36 -0.01 -0.24 -0.04 0.95 0.30 2jrrA8 TRP 31 H 0.13 0.25 0.06 -0.55 7.97 7.86 2jrrA8 TRP 31 HA -0.09 0.14 0.55 -0.75 4.62 4.47 2jrrA8 TRP 31 HB2 -0.06 0.03 0.07 -0.04 3.23 3.23 2jrrA8 TRP 31 HB3 -0.06 -0.03 -0.19 -0.04 3.23 2.92 2jrrA8 TRP 31 HD1 -0.04 0.11 -0.11 -0.04 7.22 7.13 2jrrA8 TRP 31 HE1 -0.03 0.05 -0.11 -0.04 10.20 10.07 2jrrA8 TRP 31 HE3 -0.05 -0.09 -0.54 -0.04 7.59 6.88 2jrrA8 TRP 31 HZ2 -0.02 0.04 -0.07 -0.04 7.44 7.35 2jrrA8 TRP 31 HZ3 -0.02 0.19 -0.16 -0.04 7.13 7.09 2jrrA8 TRP 31 HH2 -0.02 0.01 -0.05 -0.04 7.19 7.10 2jrrA8 LEU 32 H -0.02 0.71 0.29 -0.55 8.37 8.80 2jrrA8 LEU 32 HA 0.02 0.14 0.88 -0.75 4.35 4.63 2jrrA8 LEU 32 HB2 -0.16 0.01 0.24 -0.04 1.64 1.68 2jrrA8 LEU 32 HB3 -0.04 0.02 -0.02 -0.04 1.64 1.56 2jrrA8 LEU 32 HG 0.00 0.05 -0.03 -0.04 1.64 1.62 2jrrA8 LEU 32 HD13 -0.19 -0.06 -0.13 -0.04 0.93 0.51 2jrrA8 LEU 32 HD23 -0.06 -0.02 -0.08 -0.04 0.89 0.68 2jrrA8 GLN 33 H 0.03 0.22 0.09 -0.55 8.47 8.26 2jrrA8 GLN 33 HA 0.04 0.19 0.75 -0.75 4.36 4.58 2jrrA8 GLN 33 HB2 0.01 -0.01 -0.03 -0.04 2.15 2.08 2jrrA8 GLN 33 HB3 -0.00 -0.00 0.14 -0.04 2.02 2.11 2jrrA8 GLN 33 HG2 -0.02 -0.02 -0.08 -0.04 2.40 2.23 2jrrA8 GLN 33 HG3 -0.02 0.02 -0.38 -0.04 2.39 1.97 2jrrA8 GLN 33 HE21 -0.02 0.04 -0.14 -0.04 6.97 6.82 2jrrA8 GLN 33 HE22 -0.02 -0.09 -0.09 -0.04 7.69 7.45 2jrrA8 ILE 34 H 0.03 0.80 0.28 -0.55 8.25 8.81 2jrrA8 ILE 34 HA -0.03 0.12 0.48 -0.75 4.18 4.00 2jrrA8 ILE 34 HB 0.04 -0.02 0.14 -0.04 1.89 2.00 2jrrA8 ILE 34 HG12 0.09 -0.03 -0.17 -0.04 1.49 1.33 2jrrA8 ILE 34 HG13 0.06 0.14 -0.01 -0.04 1.21 1.35 2jrrA8 ILE 34 HG23 0.04 -0.02 -0.34 -0.04 0.93 0.57 2jrrA8 ILE 34 HD13 0.15 -0.02 -0.24 -0.04 0.88 0.72 2jrrA8 PRO 35 HA -0.04 0.13 0.54 -0.51 4.44 4.56 2jrrA8 PRO 35 HB2 -0.08 -0.16 0.11 -0.04 2.28 2.11 2jrrA8 PRO 35 HB3 -0.07 0.15 0.13 -0.04 2.02 2.18 2jrrA8 PRO 35 HG2 -0.20 -0.25 0.23 -0.04 2.03 1.78 2jrrA8 PRO 35 HG3 -0.17 0.14 0.17 -0.04 2.03 2.13 2jrrA8 PRO 35 HD2 -0.16 0.13 0.28 -0.04 3.68 3.90 2jrrA8 PRO 35 HD3 -0.10 0.39 0.38 -0.04 3.65 4.28 2jrrA8 GLU 36 H -0.03 0.23 0.18 -0.55 8.60 8.44 2jrrA8 GLU 36 HA -0.00 0.09 0.54 -0.75 4.29 4.16 2jrrA8 GLU 36 HB2 0.01 0.04 0.12 -0.04 2.09 2.21 2jrrA8 GLU 36 HB3 -0.00 0.04 0.11 -0.04 1.99 2.10 2jrrA8 GLU 36 HG2 -0.01 0.04 -0.20 -0.04 2.34 2.12 2jrrA8 GLU 36 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.34 2jrrA8 ASP 37 H -0.04 -0.02 -0.31 -0.55 8.40 7.47 2jrrA8 ASP 37 HA -0.02 0.12 0.51 -0.75 4.63 4.49 2jrrA8 ASP 37 HB2 -0.09 -0.03 0.03 -0.04 2.71 2.59 2jrrA8 ASP 37 HB3 -0.05 0.06 0.03 -0.04 2.70 2.71 2jrrA8 THR 38 H -0.11 0.08 -0.23 -0.55 8.28 7.47 2jrrA8 THR 38 HA -0.05 0.22 0.79 -0.75 4.39 4.59 2jrrA8 THR 38 HB -1.10 0.01 0.05 -0.04 4.32 3.24 2jrrA8 THR 38 HG23 -0.37 -0.01 -0.03 -0.04 1.22 0.78 2jrrA8 GLY 39 H -0.09 0.50 0.25 -0.55 8.43 8.54 2jrrA8 GLY 39 HA2 0.06 0.01 0.35 -0.51 4.01 3.92 2jrrA8 GLY 39 HA3 0.16 0.08 0.85 -0.51 4.01 4.58 2jrrA8 TRP 40 H -0.25 0.13 0.05 -0.55 7.97 7.36 2jrrA8 TRP 40 HA 0.06 0.24 0.84 -0.75 4.62 5.01 2jrrA8 TRP 40 HB2 0.05 0.01 -0.11 -0.04 3.23 3.14 2jrrA8 TRP 40 HB3 0.04 0.03 -0.26 -0.04 3.23 2.99 2jrrA8 TRP 40 HD1 0.02 0.09 -0.36 -0.04 7.22 6.93 2jrrA8 TRP 40 HE1 0.02 0.06 -0.06 -0.04 10.20 10.18 2jrrA8 TRP 40 HE3 0.05 -0.01 -0.45 -0.04 7.59 7.14 2jrrA8 TRP 40 HZ2 0.02 0.03 -0.05 -0.04 7.44 7.39 2jrrA8 TRP 40 HZ3 0.03 -0.04 -0.12 -0.04 7.13 6.96 2jrrA8 TRP 40 HH2 0.02 0.02 -0.06 -0.04 7.19 7.13 2jrrA8 VAL 41 H 0.41 0.64 0.30 -0.55 8.24 9.03 2jrrA8 VAL 41 HA -0.11 0.10 0.67 -0.75 4.13 4.04 2jrrA8 VAL 41 HB -0.01 0.06 -0.13 -0.04 2.12 2.00 2jrrA8 VAL 41 HG13 0.12 0.00 -0.06 -0.04 0.97 0.99 2jrrA8 VAL 41 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 2jrrA8 GLU 42 H 0.19 0.17 0.14 -0.55 8.60 8.55 2jrrA8 GLU 42 HA 0.31 0.17 0.92 -0.75 4.29 4.93 2jrrA8 GLU 42 HB2 0.20 0.05 -0.06 -0.04 2.09 2.24 2jrrA8 GLU 42 HB3 0.50 0.01 0.01 -0.04 1.99 2.46 2jrrA8 GLU 42 HG2 0.13 -0.01 -0.02 -0.04 2.34 2.40 2jrrA8 GLU 42 HG3 0.17 0.04 -0.04 -0.04 2.34 2.48 2jrrA8 CYS 43 H 0.22 0.66 0.29 -0.55 8.50 9.12 2jrrA8 CYS 43 HA 0.18 0.24 0.93 -0.75 4.58 5.18 2jrrA8 CYS 43 HB2 0.21 0.09 0.05 -0.04 2.97 3.27 2jrrA8 CYS 43 HB3 0.27 0.00 0.26 -0.04 2.97 3.47 2jrrA8 PRO 44 HA -0.04 0.13 0.49 -0.51 4.44 4.51 2jrrA8 PRO 44 HB2 -0.27 0.06 0.06 -0.04 2.28 2.09 2jrrA8 PRO 44 HB3 -0.10 0.04 0.08 -0.04 2.02 2.00 2jrrA8 PRO 44 HG2 -0.69 0.03 0.00 -0.04 2.03 1.33 2jrrA8 PRO 44 HG3 -0.16 0.07 0.05 -0.04 2.03 1.95 2jrrA8 PRO 44 HD2 0.11 0.07 0.29 -0.04 3.68 4.11 2jrrA8 PRO 44 HD3 0.03 0.29 0.06 -0.04 3.65 3.99 2jrrA8 TYR 45 H 0.11 -0.04 -0.45 -0.55 8.29 7.37 2jrrA8 TYR 45 HA -0.08 0.21 0.67 -0.75 4.56 4.61 2jrrA8 TYR 45 HB2 -0.13 -0.04 0.02 -0.04 3.06 2.87 2jrrA8 TYR 45 HB3 -0.71 0.05 -0.01 -0.04 2.98 2.26 2jrrA8 TYR 45 HD2 -0.26 -0.02 0.01 -0.04 7.15 6.83 2jrrA8 TYR 45 HE2 -0.09 0.03 -0.02 -0.04 6.85 6.72 2jrrA8 CYS 46 H 0.20 -0.03 -0.07 -0.55 8.50 8.05 2jrrA8 CYS 46 HA 0.16 0.25 0.77 -0.75 4.58 5.01 2jrrA8 CYS 46 HB2 0.23 -0.01 -0.19 -0.04 2.97 2.96 2jrrA8 CYS 46 HB3 0.23 -0.05 -0.06 -0.04 2.97 3.05 2jrrA8 ASP 47 H 0.10 0.11 -0.06 -0.55 8.40 8.01 2jrrA8 ASP 47 HA 0.06 0.04 0.33 -0.75 4.63 4.31 2jrrA8 ASP 47 HB2 0.04 0.16 -0.16 -0.04 2.71 2.72 2jrrA8 ASP 47 HB3 0.03 0.01 0.16 -0.04 2.70 2.86 2jrrA8 CYS 48 H 0.14 0.10 0.11 -0.55 8.50 8.30 2jrrA8 CYS 48 HA 0.01 0.26 0.69 -0.75 4.58 4.80 2jrrA8 CYS 48 HB2 0.07 -0.17 -0.15 -0.04 2.97 2.68 2jrrA8 CYS 48 HB3 -0.15 0.06 -0.03 -0.04 2.97 2.80 2jrrA8 LYS 49 H -0.04 0.72 0.24 -0.55 8.42 8.79 2jrrA8 LYS 49 HA 0.23 0.18 1.05 -0.75 4.32 5.02 2jrrA8 LYS 49 HB2 0.01 -0.00 -0.07 -0.04 1.87 1.76 2jrrA8 LYS 49 HB3 -0.05 0.03 0.06 -0.04 1.79 1.80 2jrrA8 LYS 49 HG2 0.09 -0.05 -0.38 -0.04 1.46 1.07 2jrrA8 LYS 49 HG3 0.34 -0.02 -0.24 -0.04 1.46 1.50 2jrrA8 LYS 49 HD2 -1.05 -0.02 -0.17 -0.04 1.69 0.41 2jrrA8 LYS 49 HD3 -0.43 0.02 -0.13 -0.04 1.68 1.10 2jrrA8 LYS 49 HE2 -0.23 -0.06 -0.14 -0.04 2.99 2.52 2jrrA8 LYS 49 HE3 -0.45 0.02 -0.09 -0.04 2.99 2.43 2jrrA8 TYR 50 H 0.43 0.74 0.35 -0.55 8.29 9.26 2jrrA8 TYR 50 HA 0.08 0.21 0.98 -0.75 4.56 5.08 2jrrA8 TYR 50 HB2 0.11 -0.01 0.19 -0.04 3.06 3.31 2jrrA8 TYR 50 HB3 0.09 0.04 0.02 -0.04 2.98 3.08 2jrrA8 TYR 50 HD2 0.07 0.06 -0.08 -0.04 7.15 7.17 2jrrA8 TYR 50 HE2 0.04 -0.03 -0.11 -0.04 6.85 6.71 2jrrA8 VAL 51 H 0.10 0.48 0.23 -0.55 8.24 8.51 2jrrA8 VAL 51 HA 0.25 0.19 1.06 -0.75 4.13 4.87 2jrrA8 VAL 51 HB 0.07 -0.08 -0.03 -0.04 2.12 2.03 2jrrA8 VAL 51 HG13 0.10 0.04 -0.21 -0.04 0.97 0.87 2jrrA8 VAL 51 HG23 0.07 0.01 -0.17 -0.04 0.95 0.81 2jrrA8 LEU 52 H 0.15 0.63 0.24 -0.55 8.37 8.84 2jrrA8 LEU 52 HA 0.09 0.16 0.68 -0.75 4.35 4.53 2jrrA8 LEU 52 HB2 0.08 0.00 -0.06 -0.04 1.64 1.62 2jrrA8 LEU 52 HB3 0.07 -0.07 0.08 -0.04 1.64 1.69 2jrrA8 LEU 52 HG 0.04 0.08 -0.38 -0.04 1.64 1.34 2jrrA8 LEU 52 HD13 0.05 0.03 -0.31 -0.04 0.93 0.66 2jrrA8 LEU 52 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.73 2jrrA8 LYS 53 H 0.06 0.66 0.26 -0.55 8.42 8.85 2jrrA8 LYS 53 HA 0.04 -0.06 0.42 -0.75 4.32 3.97 2jrrA8 LYS 53 HB2 0.05 0.03 -0.04 -0.04 1.87 1.86 2jrrA8 LYS 53 HB3 0.04 0.03 0.12 -0.04 1.79 1.94 2jrrA8 LYS 53 HG2 0.04 0.03 -0.21 -0.04 1.46 1.28 2jrrA8 LYS 53 HG3 0.04 -0.09 0.00 -0.04 1.46 1.37 2jrrA8 LYS 53 HD2 0.04 0.00 -0.06 -0.04 1.69 1.64 2jrrA8 LYS 53 HD3 0.05 -0.00 -0.05 -0.04 1.68 1.63 2jrrA8 LYS 53 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.89 2jrrA8 LYS 53 HE3 0.04 0.05 -0.18 -0.04 2.99 2.86 2jrrA8 GLY 54 H 0.02 0.14 0.24 -0.55 8.43 8.28 2jrrA8 GLY 54 HA2 -0.04 0.00 0.43 -0.51 4.01 3.89 2jrrA8 GLY 54 HA3 -0.02 0.12 0.66 -0.51 4.01 4.25 2jrrA8 SER 55 H 0.01 0.25 -0.30 -0.55 8.46 7.88 2jrrA8 SER 55 HA -0.01 0.13 0.51 -0.75 4.49 4.36 2jrrA8 SER 55 HB2 0.03 0.05 0.02 -0.04 3.95 4.01 2jrrA8 SER 55 HB3 0.06 0.08 0.16 -0.04 3.93 4.18 2jrrA8 LYS 56 H 0.04 0.17 0.12 -0.55 8.42 8.19 2jrrA8 LYS 56 HA 0.07 0.13 0.35 -0.75 4.32 4.11 2jrrA8 LYS 56 HB2 0.08 0.01 0.09 -0.04 1.87 2.01 2jrrA8 LYS 56 HB3 0.07 0.06 0.02 -0.04 1.79 1.90 2jrrA8 LYS 56 HG2 0.07 0.01 -0.10 -0.04 1.46 1.40 2jrrA8 LYS 56 HG3 0.11 -0.01 0.03 -0.04 1.46 1.55 2jrrA8 LYS 56 HD2 0.07 -0.01 -0.00 -0.04 1.69 1.71 2jrrA8 LYS 56 HD3 0.06 0.06 -0.04 -0.04 1.68 1.72 2jrrA8 LYS 56 HE2 0.05 -0.00 -0.03 -0.04 2.99 2.97 2jrrA8 LYS 56 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 2jrrA8 ALA 57 H 0.08 0.02 -0.19 -0.55 8.40 7.76 2jrrA8 ALA 57 HA 0.08 0.14 0.52 -0.75 4.34 4.32 2jrrA8 ALA 57 HB3 0.17 0.06 0.06 -0.04 1.41 1.66 2jrrA8 ASP 58 H 0.04 0.16 -0.55 -0.55 8.40 7.50 2jrrA8 ASP 58 HA 0.03 0.13 0.84 -0.75 4.63 4.87 2jrrA8 ASP 58 HB2 0.05 0.08 -0.15 -0.04 2.71 2.65 2jrrA8 ASP 58 HB3 0.03 -0.06 0.27 -0.04 2.70 2.90 2jrrA8 ALA 59 H 0.01 0.28 -0.05 -0.55 8.40 8.10 2jrrA8 ALA 59 HA -0.00 0.21 0.82 -0.75 4.34 4.61 2jrrA8 ALA 59 HB3 -0.02 0.06 -0.03 -0.04 1.41 1.38 2jrrA8 LEU 60 H 0.02 0.07 0.04 -0.55 8.37 7.95 2jrrA8 LEU 60 HA 0.06 0.15 0.29 -0.75 4.35 4.09 2jrrA8 LEU 60 HB2 0.02 0.06 0.10 -0.04 1.64 1.79 2jrrA8 LEU 60 HB3 0.02 0.03 0.10 -0.04 1.64 1.75 2jrrA8 LEU 60 HG 0.02 -0.14 0.08 -0.04 1.64 1.56 2jrrA8 LEU 60 HD13 0.02 0.01 -0.22 -0.04 0.93 0.70 2jrrA8 LEU 60 HD23 0.00 0.02 0.01 -0.04 0.89 0.89 2jrrA8 GLU 61 H 0.04 -0.05 -0.79 -0.55 8.60 7.25 2jrrA8 GLU 61 HA 0.04 0.20 0.73 -0.75 4.29 4.51 2jrrA8 GLU 61 HB2 0.04 -0.02 -0.02 -0.04 2.09 2.05 2jrrA8 GLU 61 HB3 0.06 -0.09 0.09 -0.04 1.99 2.00 2jrrA8 GLU 61 HG2 0.06 -0.03 -0.04 -0.04 2.34 2.29 2jrrA8 GLU 61 HG3 0.09 0.06 -0.23 -0.04 2.34 2.22 2jrrA8 HIS 62 H 0.12 0.07 0.05 -0.55 8.41 8.10 2jrrA8 HIS 62 HA 0.04 0.15 0.55 -0.75 4.63 4.62 2jrrA8 HIS 62 HB2 -0.01 -0.05 0.10 -0.04 3.26 3.27 2jrrA8 HIS 62 HB3 -0.04 0.13 0.12 -0.04 3.20 3.37 2jrrA8 HIS 62 HD2 0.05 -0.02 0.01 -0.04 6.97 6.97 2jrrA8 HIS 62 HE1 0.00 0.00 -0.11 -0.04 7.75 7.60 2jrrA8 HIS 63 H 0.08 0.17 -0.10 -0.55 8.41 8.01 2jrrA8 HIS 63 HA -0.10 0.15 0.33 -0.75 4.63 4.25 2jrrA8 HIS 63 HB2 -0.12 0.02 -0.33 -0.04 3.26 2.80 2jrrA8 HIS 63 HB3 -0.25 0.14 -0.02 -0.04 3.20 3.03 2jrrA8 HIS 63 HD2 -0.08 0.01 -0.04 -0.04 6.97 6.81 2jrrA8 HIS 63 HE1 -0.08 -0.03 0.00 -0.04 7.75 7.60 2jrrA8 HIS 64 H 0.23 0.17 -0.95 -0.55 8.41 7.32 2jrrA8 HIS 64 HA 0.13 0.12 0.67 -0.75 4.63 4.80 2jrrA8 HIS 64 HB2 0.19 0.02 -0.06 -0.04 3.26 3.38 2jrrA8 HIS 64 HB3 0.12 -0.03 0.12 -0.04 3.20 3.36 2jrrA8 HIS 64 HD2 0.04 0.07 -0.06 -0.04 6.97 6.98 2jrrA8 HIS 64 HE1 0.13 -0.05 -0.01 -0.04 7.75 7.78 2jrrA8 HIS 65 H 0.30 0.15 0.12 -0.55 8.41 8.43 2jrrA8 HIS 65 HA -0.12 0.19 0.88 -0.75 4.63 4.83 2jrrA8 HIS 65 HB2 0.02 -0.02 0.01 -0.04 3.26 3.24 2jrrA8 HIS 65 HB3 0.03 -0.04 0.05 -0.04 3.20 3.20 2jrrA8 HIS 65 HD2 0.01 -0.12 -0.43 -0.04 6.97 6.38 2jrrA8 HIS 65 HE1 0.02 -0.02 -0.06 -0.04 7.75 7.65 2jrrA8 HIS 66 H -0.15 0.17 0.14 -0.55 8.41 8.03 2jrrA8 HIS 66 HA 0.07 0.17 0.76 -0.75 4.63 4.87 2jrrA8 HIS 66 HB2 0.03 -0.03 0.09 -0.04 3.26 3.32 2jrrA8 HIS 66 HB3 0.03 0.02 0.05 -0.04 3.20 3.26 2jrrA8 HIS 66 HD2 0.03 0.03 -0.01 -0.04 6.97 6.97 2jrrA8 HIS 66 HE1 -0.19 0.01 0.01 -0.04 7.75 7.53 2jrrA8 HIS 67 H 0.24 0.08 -0.03 -0.55 8.41 8.15 2jrrA8 HIS 67 HA 0.08 0.28 0.52 -0.75 4.63 4.75 2jrrA8 HIS 67 HB2 0.07 0.05 -0.09 -0.04 3.26 3.25 2jrrA8 HIS 67 HB3 0.08 -0.01 0.04 -0.04 3.20 3.27 2jrrA8 HIS 67 HD2 0.03 0.02 0.01 -0.04 6.97 6.98 2jrrA8 HIS 67 HE1 0.02 -0.00 0.00 -0.04 7.75 7.73