============================================================================= 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 10.206 10.630 2.416 -99.200 -91.000 TRP 31 1.040 12.553 -1.273 1.666 -99.200 -91.000 TRP6 31 1.020 12.025 -1.982 -0.521 -99.200 -91.000 TRP 40 1.040 -5.906 3.222 2.502 -99.200 -91.000 TRP6 40 1.020 -5.199 5.061 3.806 -99.200 -91.000 TYR 45 0.840 10.267 9.874 6.545 -99.200 -91.000 TYR 50 0.840 3.863 5.403 -0.410 -99.200 -91.000 HIS 62 0.900 -15.255 -1.704 -10.513 -99.200 -91.000 HIS 63 0.900 -20.820 0.424 -9.777 -99.200 -91.000 HIS 64 0.900 -16.777 -7.343 -5.748 -99.200 -91.000 HIS 65 0.900 -23.941 -4.765 -5.556 -99.200 -91.000 HIS 66 0.900 -20.493 -7.156 -14.523 -99.200 -91.000 HIS 67 0.900 -15.437 -11.022 -11.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrrA7 MET 1 HA -0.01 -0.06 0.19 -0.75 4.52 3.89 2jrrA7 MET 1 HB2 -0.01 -0.16 0.02 -0.04 2.15 1.96 2jrrA7 MET 1 HB3 -0.00 0.04 0.05 -0.04 2.03 2.08 2jrrA7 MET 1 HG2 -0.00 0.03 0.03 -0.04 2.63 2.65 2jrrA7 MET 1 HG3 -0.00 -0.00 -0.13 -0.04 2.56 2.38 2jrrA7 MET 1 HE3 -0.00 0.01 0.01 -0.04 2.10 2.07 2jrrA7 THR 2 H -0.01 0.11 0.07 -0.55 8.28 7.90 2jrrA7 THR 2 HA -0.00 0.29 0.83 -0.75 4.39 4.74 2jrrA7 THR 2 HB -0.01 -0.07 0.04 -0.04 4.32 4.24 2jrrA7 THR 2 HG23 -0.00 0.01 0.12 -0.04 1.22 1.30 2jrrA7 ILE 3 H -0.01 0.10 -0.08 -0.55 8.25 7.72 2jrrA7 ILE 3 HA -0.01 0.06 0.34 -0.75 4.18 3.81 2jrrA7 ILE 3 HB -0.01 0.24 0.30 -0.04 1.89 2.39 2jrrA7 ILE 3 HG12 -0.00 -0.02 -0.42 -0.04 1.49 1.01 2jrrA7 ILE 3 HG13 -0.00 0.03 -0.08 -0.04 1.21 1.11 2jrrA7 ILE 3 HG23 -0.01 -0.03 -0.03 -0.04 0.93 0.81 2jrrA7 ILE 3 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.81 2jrrA7 GLN 4 H -0.01 0.59 -0.79 -0.55 8.47 7.71 2jrrA7 GLN 4 HA -0.03 0.06 0.19 -0.75 4.36 3.82 2jrrA7 GLN 4 HB2 -0.03 0.02 0.09 -0.04 2.15 2.19 2jrrA7 GLN 4 HB3 -0.02 -0.10 -0.16 -0.04 2.02 1.70 2jrrA7 GLN 4 HG2 -0.02 0.13 -0.53 -0.04 2.40 1.94 2jrrA7 GLN 4 HG3 -0.03 0.02 -0.03 -0.04 2.39 2.31 2jrrA7 GLN 4 HE21 -0.01 -0.09 -0.13 -0.04 6.97 6.70 2jrrA7 GLN 4 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 2jrrA7 ALA 5 H -0.02 0.06 -0.58 -0.55 8.40 7.31 2jrrA7 ALA 5 HA -0.04 0.23 0.91 -0.75 4.34 4.68 2jrrA7 ALA 5 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 2jrrA7 PRO 6 HA -0.04 0.08 0.28 -0.51 4.44 4.25 2jrrA7 PRO 6 HB2 -0.08 0.18 0.22 -0.04 2.28 2.55 2jrrA7 PRO 6 HB3 -0.05 -0.00 0.02 -0.04 2.02 1.94 2jrrA7 PRO 6 HG2 -0.12 0.01 -0.12 -0.04 2.03 1.76 2jrrA7 PRO 6 HG3 -0.11 0.04 -0.05 -0.04 2.03 1.87 2jrrA7 PRO 6 HD2 -0.07 0.07 0.04 -0.04 3.68 3.68 2jrrA7 PRO 6 HD3 -0.06 0.26 -0.36 -0.04 3.65 3.44 2jrrA7 GLU 7 H -0.05 0.17 -0.77 -0.55 8.60 7.40 2jrrA7 GLU 7 HA -0.06 -0.00 0.31 -0.75 4.29 3.79 2jrrA7 GLU 7 HB2 -0.05 0.04 -0.04 -0.04 2.09 2.00 2jrrA7 GLU 7 HB3 -0.10 -0.02 -0.09 -0.04 1.99 1.74 2jrrA7 GLU 7 HG2 -0.10 -0.01 -0.27 -0.04 2.34 1.92 2jrrA7 GLU 7 HG3 -0.04 0.05 -0.12 -0.04 2.34 2.19 2jrrA7 THR 8 H -0.06 0.08 0.06 -0.55 8.28 7.82 2jrrA7 THR 8 HA -0.09 0.27 0.78 -0.75 4.39 4.60 2jrrA7 THR 8 HB -0.04 -0.03 0.17 -0.04 4.32 4.38 2jrrA7 THR 8 HG23 -0.03 -0.01 -0.13 -0.04 1.22 1.01 2jrrA7 LYS 9 H -0.05 0.68 0.31 -0.55 8.42 8.81 2jrrA7 LYS 9 HA 0.03 0.15 0.96 -0.75 4.32 4.71 2jrrA7 LYS 9 HB2 0.09 0.03 0.06 -0.04 1.87 2.02 2jrrA7 LYS 9 HB3 0.18 -0.00 0.01 -0.04 1.79 1.93 2jrrA7 LYS 9 HG2 0.06 0.03 -0.01 -0.04 1.46 1.49 2jrrA7 LYS 9 HG3 -0.00 -0.01 -0.38 -0.04 1.46 1.03 2jrrA7 LYS 9 HD2 0.13 -0.02 -0.10 -0.04 1.69 1.66 2jrrA7 LYS 9 HD3 0.24 -0.01 -0.05 -0.04 1.68 1.82 2jrrA7 LYS 9 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 2jrrA7 LYS 9 HE3 0.03 0.02 -0.06 -0.04 2.99 2.94 2jrrA7 ILE 10 H 0.03 0.17 0.05 -0.55 8.25 7.96 2jrrA7 ILE 10 HA 0.07 0.33 0.77 -0.75 4.18 4.60 2jrrA7 ILE 10 HB 0.03 -0.03 0.10 -0.04 1.89 1.94 2jrrA7 ILE 10 HG12 0.02 0.01 -0.12 -0.04 1.49 1.37 2jrrA7 ILE 10 HG13 0.01 -0.05 -0.09 -0.04 1.21 1.04 2jrrA7 ILE 10 HG23 0.03 -0.00 -0.19 -0.04 0.93 0.73 2jrrA7 ILE 10 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 2jrrA7 VAL 11 H 0.08 0.73 0.41 -0.55 8.24 8.90 2jrrA7 VAL 11 HA 0.05 0.16 0.90 -0.75 4.13 4.49 2jrrA7 VAL 11 HB 0.06 -0.15 0.12 -0.04 2.12 2.11 2jrrA7 VAL 11 HG13 0.07 0.02 -0.22 -0.04 0.97 0.80 2jrrA7 VAL 11 HG23 0.09 0.05 -0.16 -0.04 0.95 0.88 2jrrA7 ASP 12 H 0.04 0.16 0.18 -0.55 8.40 8.24 2jrrA7 ASP 12 HA 0.04 0.13 0.72 -0.75 4.63 4.77 2jrrA7 ASP 12 HB2 0.03 0.03 0.11 -0.04 2.71 2.83 2jrrA7 ASP 12 HB3 0.03 0.01 0.09 -0.04 2.70 2.79 2jrrA7 LYS 13 H 0.05 0.09 -0.01 -0.55 8.42 7.99 2jrrA7 LYS 13 HA 0.04 0.22 0.89 -0.75 4.32 4.72 2jrrA7 LYS 13 HB2 0.05 -0.06 0.01 -0.04 1.87 1.82 2jrrA7 LYS 13 HB3 0.04 0.08 -0.05 -0.04 1.79 1.82 2jrrA7 LYS 13 HG2 0.05 -0.13 0.01 -0.04 1.46 1.36 2jrrA7 LYS 13 HG3 0.08 0.10 -0.00 -0.04 1.46 1.59 2jrrA7 LYS 13 HD2 0.06 0.02 -0.01 -0.04 1.69 1.72 2jrrA7 LYS 13 HD3 0.04 0.02 -0.03 -0.04 1.68 1.67 2jrrA7 LYS 13 HE2 0.08 0.03 0.02 -0.04 2.99 3.08 2jrrA7 LYS 13 HE3 0.06 0.02 0.00 -0.04 2.99 3.02 2jrrA7 SER 14 H 0.04 0.15 0.11 -0.55 8.46 8.22 2jrrA7 SER 14 HA 0.06 0.10 0.12 -0.75 4.49 4.01 2jrrA7 SER 14 HB2 0.03 -0.05 0.07 -0.04 3.95 3.96 2jrrA7 SER 14 HB3 0.03 0.06 0.06 -0.04 3.93 4.04 2jrrA7 ARG 15 H 0.07 -0.00 -0.18 -0.55 8.46 7.80 2jrrA7 ARG 15 HA 0.13 0.26 0.63 -0.75 4.34 4.61 2jrrA7 ARG 15 HB2 0.10 -0.05 0.09 -0.04 1.90 2.00 2jrrA7 ARG 15 HB3 0.28 0.01 -0.08 -0.04 1.80 1.96 2jrrA7 ARG 15 HG2 0.07 0.06 -0.13 -0.04 1.67 1.64 2jrrA7 ARG 15 HG3 0.03 -0.08 -0.04 -0.04 1.67 1.55 2jrrA7 ARG 15 HD2 -0.06 -0.02 -0.02 -0.04 3.22 3.08 2jrrA7 ARG 15 HD3 -0.14 0.01 -0.06 -0.04 3.22 2.99 2jrrA7 VAL 16 H 0.07 0.77 0.34 -0.55 8.24 8.87 2jrrA7 VAL 16 HA -0.02 0.12 0.88 -0.75 4.13 4.35 2jrrA7 VAL 16 HB -0.26 -0.02 0.11 -0.04 2.12 1.90 2jrrA7 VAL 16 HG13 -0.26 -0.01 -0.19 -0.04 0.97 0.47 2jrrA7 VAL 16 HG23 0.04 0.06 -0.21 -0.04 0.95 0.80 2jrrA7 ALA 17 H -0.49 0.18 0.07 -0.55 8.40 7.61 2jrrA7 ALA 17 HA -0.74 0.24 0.69 -0.75 4.34 3.78 2jrrA7 ALA 17 HB3 -1.63 -0.00 -0.02 -0.04 1.41 -0.28 2jrrA7 CYS 18 H -0.31 0.64 0.33 -0.55 8.50 8.61 2jrrA7 CYS 18 HA -0.19 -0.01 0.44 -0.75 4.58 4.07 2jrrA7 CYS 18 HB2 0.24 -0.07 -0.00 -0.04 2.97 3.10 2jrrA7 CYS 18 HB3 -0.13 0.05 0.12 -0.04 2.97 2.97 2jrrA7 ASP 19 H -0.03 0.16 0.24 -0.55 8.40 8.23 2jrrA7 ASP 19 HA -0.14 0.07 0.42 -0.75 4.63 4.23 2jrrA7 ASP 19 HB2 -0.10 0.03 0.09 -0.04 2.71 2.69 2jrrA7 ASP 19 HB3 -0.10 0.04 0.14 -0.04 2.70 2.74 2jrrA7 GLY 20 H -0.10 0.21 0.13 -0.55 8.43 8.12 2jrrA7 GLY 20 HA2 -0.82 0.05 0.21 -0.51 4.01 2.94 2jrrA7 GLY 20 HA3 -0.56 0.03 0.59 -0.51 4.01 3.55 2jrrA7 GLY 21 H -0.22 0.63 0.09 -0.55 8.43 8.39 2jrrA7 GLY 21 HA2 -0.04 0.09 0.58 -0.51 4.01 4.13 2jrrA7 GLY 21 HA3 -0.04 0.02 0.34 -0.51 4.01 3.82 2jrrA7 GLU 22 H -0.08 0.11 -0.15 -0.55 8.60 7.94 2jrrA7 GLU 22 HA -0.06 0.11 0.38 -0.75 4.29 3.96 2jrrA7 GLU 22 HB2 -0.03 0.23 -0.12 -0.04 2.09 2.12 2jrrA7 GLU 22 HB3 -0.03 -0.05 -0.06 -0.04 1.99 1.81 2jrrA7 GLU 22 HG2 -0.03 -0.07 -0.26 -0.04 2.34 1.95 2jrrA7 GLU 22 HG3 -0.03 0.02 0.02 -0.04 2.34 2.31 2jrrA7 GLY 23 H -0.05 0.21 0.01 -0.55 8.43 8.04 2jrrA7 GLY 23 HA2 -0.04 0.09 0.33 -0.51 4.01 3.88 2jrrA7 GLY 23 HA3 -0.03 0.04 0.34 -0.51 4.01 3.85 2jrrA7 ALA 24 H -0.02 0.15 0.28 -0.55 8.40 8.26 2jrrA7 ALA 24 HA -0.02 0.07 0.40 -0.75 4.34 4.05 2jrrA7 ALA 24 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 2jrrA7 LEU 25 H -0.04 0.60 -0.21 -0.55 8.37 8.18 2jrrA7 LEU 25 HA 0.01 0.26 0.70 -0.75 4.35 4.56 2jrrA7 LEU 25 HB2 -0.04 -0.29 0.15 -0.04 1.64 1.42 2jrrA7 LEU 25 HB3 0.01 -0.01 0.21 -0.04 1.64 1.80 2jrrA7 LEU 25 HG -0.00 -0.01 0.00 -0.04 1.64 1.59 2jrrA7 LEU 25 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 2jrrA7 LEU 25 HD23 0.03 0.04 -0.07 -0.04 0.89 0.86 2jrrA7 GLY 26 H -0.10 0.40 -0.69 -0.55 8.43 7.49 2jrrA7 GLY 26 HA2 -0.43 -0.07 0.56 -0.51 4.01 3.56 2jrrA7 GLY 26 HA3 -0.19 0.07 0.20 -0.51 4.01 3.57 2jrrA7 HIS 27 H -0.32 0.37 0.30 -0.55 8.41 8.21 2jrrA7 HIS 27 HA -0.43 0.21 0.90 -0.75 4.63 4.56 2jrrA7 HIS 27 HB2 -0.27 0.31 0.18 -0.04 3.26 3.44 2jrrA7 HIS 27 HB3 -0.66 -0.08 0.02 -0.04 3.20 2.45 2jrrA7 HIS 27 HD2 -0.07 -0.09 -0.56 -0.04 6.97 6.21 2jrrA7 HIS 27 HE1 -0.05 0.02 -0.12 -0.04 7.75 7.55 2jrrA7 PRO 28 HA -0.02 0.07 0.30 -0.51 4.44 4.28 2jrrA7 PRO 28 HB2 0.04 0.04 0.20 -0.04 2.28 2.52 2jrrA7 PRO 28 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2jrrA7 PRO 28 HG2 0.10 0.04 -0.03 -0.04 2.03 2.10 2jrrA7 PRO 28 HG3 0.09 0.04 0.05 -0.04 2.03 2.16 2jrrA7 PRO 28 HD2 -0.16 0.08 0.09 -0.04 3.68 3.64 2jrrA7 PRO 28 HD3 -0.06 0.18 0.14 -0.04 3.65 3.87 2jrrA7 ARG 29 H -0.06 0.62 -0.19 -0.55 8.46 8.28 2jrrA7 ARG 29 HA -0.15 -0.00 0.28 -0.75 4.34 3.71 2jrrA7 ARG 29 HB2 0.00 -0.02 -0.10 -0.04 1.90 1.75 2jrrA7 ARG 29 HB3 0.07 0.14 0.11 -0.04 1.80 2.09 2jrrA7 ARG 29 HG2 0.23 -0.02 -0.03 -0.04 1.67 1.81 2jrrA7 ARG 29 HG3 0.13 -0.04 -0.18 -0.04 1.67 1.54 2jrrA7 ARG 29 HD2 -0.43 -0.05 -0.11 -0.04 3.22 2.59 2jrrA7 ARG 29 HD3 -0.28 0.03 -0.05 -0.04 3.22 2.88 2jrrA7 VAL 30 H -0.14 0.22 -0.03 -0.55 8.24 7.74 2jrrA7 VAL 30 HA 0.09 0.21 0.87 -0.75 4.13 4.55 2jrrA7 VAL 30 HB 0.05 -0.04 0.11 -0.04 2.12 2.19 2jrrA7 VAL 30 HG13 0.08 0.00 -0.16 -0.04 0.97 0.86 2jrrA7 VAL 30 HG23 0.19 0.01 -0.27 -0.04 0.95 0.85 2jrrA7 TRP 31 H 0.30 0.23 0.02 -0.55 7.97 7.98 2jrrA7 TRP 31 HA -0.05 0.14 0.57 -0.75 4.62 4.53 2jrrA7 TRP 31 HB2 -0.01 0.01 0.10 -0.04 3.23 3.28 2jrrA7 TRP 31 HB3 -0.03 0.00 -0.15 -0.04 3.23 3.01 2jrrA7 TRP 31 HD1 -0.00 0.08 -0.11 -0.04 7.22 7.15 2jrrA7 TRP 31 HE1 -0.01 0.04 -0.10 -0.04 10.20 10.09 2jrrA7 TRP 31 HE3 -0.03 -0.01 -0.39 -0.04 7.59 7.11 2jrrA7 TRP 31 HZ2 -0.01 0.01 -0.05 -0.04 7.44 7.35 2jrrA7 TRP 31 HZ3 -0.02 0.10 -0.07 -0.04 7.13 7.09 2jrrA7 TRP 31 HH2 -0.01 0.01 -0.03 -0.04 7.19 7.12 2jrrA7 LEU 32 H -0.05 0.73 0.31 -0.55 8.37 8.81 2jrrA7 LEU 32 HA 0.05 0.06 0.64 -0.75 4.35 4.34 2jrrA7 LEU 32 HB2 -0.12 0.06 0.17 -0.04 1.64 1.71 2jrrA7 LEU 32 HB3 0.01 0.01 -0.06 -0.04 1.64 1.55 2jrrA7 LEU 32 HG 0.02 -0.00 -0.04 -0.04 1.64 1.58 2jrrA7 LEU 32 HD13 -0.09 -0.05 -0.06 -0.04 0.93 0.69 2jrrA7 LEU 32 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.85 2jrrA7 GLN 33 H 0.04 0.17 0.13 -0.55 8.47 8.26 2jrrA7 GLN 33 HA 0.05 0.11 0.65 -0.75 4.36 4.41 2jrrA7 GLN 33 HB2 0.03 0.03 0.02 -0.04 2.15 2.18 2jrrA7 GLN 33 HB3 0.01 -0.01 0.15 -0.04 2.02 2.13 2jrrA7 GLN 33 HG2 0.00 -0.02 -0.05 -0.04 2.40 2.29 2jrrA7 GLN 33 HG3 0.00 0.05 -0.29 -0.04 2.39 2.11 2jrrA7 GLN 33 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 2jrrA7 GLN 33 HE22 0.00 0.02 -0.04 -0.04 7.69 7.62 2jrrA7 ILE 34 H 0.04 0.49 0.06 -0.55 8.25 8.29 2jrrA7 ILE 34 HA 0.00 0.10 0.27 -0.75 4.18 3.80 2jrrA7 ILE 34 HB 0.05 -0.13 0.06 -0.04 1.89 1.82 2jrrA7 ILE 34 HG12 0.11 -0.03 -0.08 -0.04 1.49 1.46 2jrrA7 ILE 34 HG13 0.07 0.31 0.09 -0.04 1.21 1.63 2jrrA7 ILE 34 HG23 0.05 -0.02 -0.45 -0.04 0.93 0.47 2jrrA7 ILE 34 HD13 0.13 -0.03 -0.24 -0.04 0.88 0.71 2jrrA7 PRO 35 HA -0.04 0.09 0.50 -0.51 4.44 4.48 2jrrA7 PRO 35 HB2 -0.11 -0.15 0.13 -0.04 2.28 2.11 2jrrA7 PRO 35 HB3 -0.09 0.13 0.16 -0.04 2.02 2.19 2jrrA7 PRO 35 HG2 -0.24 -0.21 0.29 -0.04 2.03 1.83 2jrrA7 PRO 35 HG3 -0.23 0.12 0.19 -0.04 2.03 2.07 2jrrA7 PRO 35 HD2 -0.11 0.12 0.04 -0.04 3.68 3.68 2jrrA7 PRO 35 HD3 -0.09 0.28 0.24 -0.04 3.65 4.04 2jrrA7 GLU 36 H -0.02 0.24 0.21 -0.55 8.60 8.48 2jrrA7 GLU 36 HA 0.00 0.07 0.30 -0.75 4.29 3.91 2jrrA7 GLU 36 HB2 0.00 0.05 0.12 -0.04 2.09 2.22 2jrrA7 GLU 36 HB3 -0.01 0.00 0.05 -0.04 1.99 2.00 2jrrA7 GLU 36 HG2 0.00 0.02 -0.00 -0.04 2.34 2.32 2jrrA7 GLU 36 HG3 0.01 0.00 0.06 -0.04 2.34 2.37 2jrrA7 ASP 37 H -0.04 -0.01 -0.39 -0.55 8.40 7.41 2jrrA7 ASP 37 HA -0.02 0.12 0.48 -0.75 4.63 4.46 2jrrA7 ASP 37 HB2 -0.03 -0.01 0.07 -0.04 2.71 2.70 2jrrA7 ASP 37 HB3 -0.06 -0.04 0.04 -0.04 2.70 2.60 2jrrA7 THR 38 H -0.09 0.10 -0.13 -0.55 8.28 7.61 2jrrA7 THR 38 HA 0.01 0.19 0.75 -0.75 4.39 4.58 2jrrA7 THR 38 HB -0.36 0.03 0.04 -0.04 4.32 3.99 2jrrA7 THR 38 HG23 -0.22 -0.00 0.00 -0.04 1.22 0.96 2jrrA7 GLY 39 H -0.07 0.52 0.22 -0.55 8.43 8.55 2jrrA7 GLY 39 HA2 0.07 0.05 0.26 -0.51 4.01 3.87 2jrrA7 GLY 39 HA3 0.15 -0.13 0.86 -0.51 4.01 4.38 2jrrA7 TRP 40 H -0.19 0.13 0.10 -0.55 7.97 7.46 2jrrA7 TRP 40 HA 0.06 0.33 0.80 -0.75 4.62 5.05 2jrrA7 TRP 40 HB2 0.03 0.03 -0.17 -0.04 3.23 3.08 2jrrA7 TRP 40 HB3 0.03 0.01 -0.28 -0.04 3.23 2.94 2jrrA7 TRP 40 HD1 0.02 0.01 -0.35 -0.04 7.22 6.86 2jrrA7 TRP 40 HE1 0.01 0.03 -0.09 -0.04 10.20 10.11 2jrrA7 TRP 40 HE3 0.02 0.03 -0.47 -0.04 7.59 7.13 2jrrA7 TRP 40 HZ2 0.01 0.01 -0.06 -0.04 7.44 7.35 2jrrA7 TRP 40 HZ3 0.01 0.00 -0.16 -0.04 7.13 6.94 2jrrA7 TRP 40 HH2 0.00 0.02 -0.07 -0.04 7.19 7.10 2jrrA7 VAL 41 H 0.38 0.54 0.25 -0.55 8.24 8.87 2jrrA7 VAL 41 HA -0.15 0.10 0.75 -0.75 4.13 4.09 2jrrA7 VAL 41 HB -0.00 -0.00 -0.12 -0.04 2.12 1.96 2jrrA7 VAL 41 HG13 0.22 0.01 -0.08 -0.04 0.97 1.08 2jrrA7 VAL 41 HG23 0.03 0.05 -0.01 -0.04 0.95 0.98 2jrrA7 GLU 42 H 0.12 0.11 0.12 -0.55 8.60 8.40 2jrrA7 GLU 42 HA 0.22 0.41 0.89 -0.75 4.29 5.04 2jrrA7 GLU 42 HB2 0.16 0.06 -0.13 -0.04 2.09 2.14 2jrrA7 GLU 42 HB3 0.37 0.03 -0.08 -0.04 1.99 2.26 2jrrA7 GLU 42 HG2 0.22 0.04 -0.06 -0.04 2.34 2.50 2jrrA7 GLU 42 HG3 0.20 -0.08 0.03 -0.04 2.34 2.45 2jrrA7 CYS 43 H 0.10 0.41 0.09 -0.55 8.50 8.54 2jrrA7 CYS 43 HA 0.27 0.16 0.55 -0.75 4.58 4.80 2jrrA7 CYS 43 HB2 0.25 0.14 0.17 -0.04 2.97 3.49 2jrrA7 CYS 43 HB3 0.11 -0.38 0.25 -0.04 2.97 2.91 2jrrA7 PRO 44 HA -0.05 0.12 0.27 -0.51 4.44 4.28 2jrrA7 PRO 44 HB2 -0.35 0.03 -0.04 -0.04 2.28 1.88 2jrrA7 PRO 44 HB3 -0.12 0.03 0.09 -0.04 2.02 1.98 2jrrA7 PRO 44 HG2 -0.03 0.01 0.04 -0.04 2.03 2.02 2jrrA7 PRO 44 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 2jrrA7 PRO 44 HD2 0.13 0.04 0.16 -0.04 3.68 3.97 2jrrA7 PRO 44 HD3 0.12 0.26 0.32 -0.04 3.65 4.31 2jrrA7 TYR 45 H 0.08 -0.12 -0.61 -0.55 8.29 7.09 2jrrA7 TYR 45 HA -0.06 0.21 0.74 -0.75 4.56 4.70 2jrrA7 TYR 45 HB2 -0.52 -0.13 0.00 -0.04 3.06 2.37 2jrrA7 TYR 45 HB3 -0.09 0.07 -0.05 -0.04 2.98 2.86 2jrrA7 TYR 45 HD2 -0.23 -0.03 -0.03 -0.04 7.15 6.82 2jrrA7 TYR 45 HE2 -0.06 -0.01 -0.03 -0.04 6.85 6.71 2jrrA7 CYS 46 H 0.12 -0.13 -0.13 -0.55 8.50 7.82 2jrrA7 CYS 46 HA 0.08 0.28 0.92 -0.75 4.58 5.11 2jrrA7 CYS 46 HB2 0.16 0.05 -0.06 -0.04 2.97 3.08 2jrrA7 CYS 46 HB3 0.12 -0.27 0.20 -0.04 2.97 2.97 2jrrA7 ASP 47 H 0.06 -0.11 0.20 -0.55 8.40 8.00 2jrrA7 ASP 47 HA 0.05 0.17 0.36 -0.75 4.63 4.45 2jrrA7 ASP 47 HB2 0.01 -0.02 0.17 -0.04 2.71 2.83 2jrrA7 ASP 47 HB3 0.02 0.26 -0.06 -0.04 2.70 2.88 2jrrA7 CYS 48 H 0.02 -0.17 0.24 -0.55 8.50 8.05 2jrrA7 CYS 48 HA -0.14 0.44 0.45 -0.75 4.58 4.58 2jrrA7 CYS 48 HB2 -0.21 -0.11 0.13 -0.04 2.97 2.74 2jrrA7 CYS 48 HB3 -0.41 0.13 0.02 -0.04 2.97 2.67 2jrrA7 LYS 49 H -0.22 0.86 0.49 -0.55 8.42 9.01 2jrrA7 LYS 49 HA 0.01 0.12 0.86 -0.75 4.32 4.55 2jrrA7 LYS 49 HB2 -0.15 0.04 0.02 -0.04 1.87 1.73 2jrrA7 LYS 49 HB3 -0.16 -0.02 0.10 -0.04 1.79 1.68 2jrrA7 LYS 49 HG2 -0.06 -0.07 -0.35 -0.04 1.46 0.95 2jrrA7 LYS 49 HG3 0.03 -0.03 -0.19 -0.04 1.46 1.23 2jrrA7 LYS 49 HD2 -0.36 -0.01 -0.10 -0.04 1.69 1.17 2jrrA7 LYS 49 HD3 -0.86 -0.02 -0.15 -0.04 1.68 0.61 2jrrA7 LYS 49 HE2 -0.81 -0.01 -0.08 -0.04 2.99 2.04 2jrrA7 LYS 49 HE3 -1.23 -0.02 -0.12 -0.04 2.99 1.58 2jrrA7 TYR 50 H 0.13 0.79 0.32 -0.55 8.29 8.98 2jrrA7 TYR 50 HA 0.07 0.16 0.89 -0.75 4.56 4.94 2jrrA7 TYR 50 HB2 0.10 -0.06 0.23 -0.04 3.06 3.29 2jrrA7 TYR 50 HB3 0.07 0.04 0.05 -0.04 2.98 3.09 2jrrA7 TYR 50 HD2 0.06 0.11 -0.08 -0.04 7.15 7.19 2jrrA7 TYR 50 HE2 0.04 -0.05 -0.11 -0.04 6.85 6.69 2jrrA7 VAL 51 H 0.12 0.37 0.15 -0.55 8.24 8.33 2jrrA7 VAL 51 HA 0.23 0.11 0.72 -0.75 4.13 4.44 2jrrA7 VAL 51 HB 0.06 -0.08 -0.08 -0.04 2.12 1.98 2jrrA7 VAL 51 HG13 0.08 0.02 -0.27 -0.04 0.97 0.75 2jrrA7 VAL 51 HG23 0.00 0.02 -0.17 -0.04 0.95 0.76 2jrrA7 LEU 52 H 0.16 0.67 0.33 -0.55 8.37 8.98 2jrrA7 LEU 52 HA 0.08 0.14 0.78 -0.75 4.35 4.61 2jrrA7 LEU 52 HB2 0.09 -0.02 -0.12 -0.04 1.64 1.55 2jrrA7 LEU 52 HB3 0.09 -0.02 0.09 -0.04 1.64 1.75 2jrrA7 LEU 52 HG 0.05 0.21 -0.27 -0.04 1.64 1.59 2jrrA7 LEU 52 HD13 0.05 0.03 -0.39 -0.04 0.93 0.58 2jrrA7 LEU 52 HD23 0.04 -0.04 -0.12 -0.04 0.89 0.73 2jrrA7 LYS 53 H 0.05 0.67 0.28 -0.55 8.42 8.86 2jrrA7 LYS 53 HA 0.03 0.02 0.45 -0.75 4.32 4.07 2jrrA7 LYS 53 HB2 0.03 0.03 0.05 -0.04 1.87 1.94 2jrrA7 LYS 53 HB3 0.03 0.01 0.15 -0.04 1.79 1.94 2jrrA7 LYS 53 HG2 0.02 0.03 -0.10 -0.04 1.46 1.37 2jrrA7 LYS 53 HG3 0.01 0.00 0.04 -0.04 1.46 1.47 2jrrA7 LYS 53 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.64 2jrrA7 LYS 53 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 2jrrA7 LYS 53 HE2 0.01 0.01 -0.05 -0.04 2.99 2.93 2jrrA7 LYS 53 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.87 2jrrA7 GLY 54 H 0.02 0.17 0.15 -0.55 8.43 8.23 2jrrA7 GLY 54 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 2jrrA7 GLY 54 HA3 0.03 0.10 0.40 -0.51 4.01 4.02 2jrrA7 SER 55 H 0.05 0.21 -0.73 -0.55 8.46 7.44 2jrrA7 SER 55 HA 0.03 0.18 0.52 -0.75 4.49 4.47 2jrrA7 SER 55 HB2 0.05 -0.03 0.13 -0.04 3.95 4.06 2jrrA7 SER 55 HB3 0.05 0.08 -0.02 -0.04 3.93 4.00 2jrrA7 LYS 56 H 0.05 0.27 0.08 -0.55 8.42 8.27 2jrrA7 LYS 56 HA 0.05 0.08 0.42 -0.75 4.32 4.11 2jrrA7 LYS 56 HB2 0.07 0.23 0.05 -0.04 1.87 2.18 2jrrA7 LYS 56 HB3 0.06 -0.03 0.09 -0.04 1.79 1.86 2jrrA7 LYS 56 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 2jrrA7 LYS 56 HG3 0.02 0.03 0.07 -0.04 1.46 1.54 2jrrA7 LYS 56 HD2 0.02 0.28 0.12 -0.04 1.69 2.07 2jrrA7 LYS 56 HD3 0.02 -0.06 0.06 -0.04 1.68 1.65 2jrrA7 LYS 56 HE2 -0.00 0.00 0.05 -0.04 2.99 2.99 2jrrA7 LYS 56 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.95 2jrrA7 ALA 57 H 0.13 0.08 -0.09 -0.55 8.40 7.97 2jrrA7 ALA 57 HA 0.14 0.09 0.48 -0.75 4.34 4.29 2jrrA7 ALA 57 HB3 0.29 0.03 -0.10 -0.04 1.41 1.58 2jrrA7 ASP 58 H 0.07 0.13 -0.40 -0.55 8.40 7.65 2jrrA7 ASP 58 HA 0.03 0.13 0.67 -0.75 4.63 4.70 2jrrA7 ASP 58 HB2 0.04 0.10 0.04 -0.04 2.71 2.86 2jrrA7 ASP 58 HB3 0.04 0.06 0.07 -0.04 2.70 2.83 2jrrA7 ALA 59 H 0.06 0.17 -0.18 -0.55 8.40 7.90 2jrrA7 ALA 59 HA 0.08 0.10 0.57 -0.75 4.34 4.33 2jrrA7 ALA 59 HB3 0.07 -0.02 0.02 -0.04 1.41 1.43 2jrrA7 LEU 60 H 0.06 0.25 -0.23 -0.55 8.37 7.90 2jrrA7 LEU 60 HA 0.06 0.05 0.46 -0.75 4.35 4.16 2jrrA7 LEU 60 HB2 0.04 -0.15 0.09 -0.04 1.64 1.57 2jrrA7 LEU 60 HB3 0.05 0.04 0.10 -0.04 1.64 1.78 2jrrA7 LEU 60 HG 0.05 0.09 0.07 -0.04 1.64 1.80 2jrrA7 LEU 60 HD13 -0.01 -0.03 -0.25 -0.04 0.93 0.61 2jrrA7 LEU 60 HD23 0.05 -0.03 -0.02 -0.04 0.89 0.85 2jrrA7 GLU 61 H 0.04 0.08 0.01 -0.55 8.60 8.19 2jrrA7 GLU 61 HA 0.04 -0.03 0.35 -0.75 4.29 3.89 2jrrA7 GLU 61 HB2 0.01 -0.04 -0.15 -0.04 2.09 1.87 2jrrA7 GLU 61 HB3 0.04 0.23 0.19 -0.04 1.99 2.40 2jrrA7 GLU 61 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.27 2jrrA7 GLU 61 HG3 0.03 0.01 -0.17 -0.04 2.34 2.16 2jrrA7 HIS 62 H 0.12 0.75 -0.10 -0.55 8.41 8.63 2jrrA7 HIS 62 HA -0.12 -0.03 0.55 -0.75 4.63 4.27 2jrrA7 HIS 62 HB2 -0.05 -0.07 0.07 -0.04 3.26 3.17 2jrrA7 HIS 62 HB3 -0.02 0.17 0.06 -0.04 3.20 3.36 2jrrA7 HIS 62 HD2 -0.04 -0.03 -0.24 -0.04 6.97 6.62 2jrrA7 HIS 62 HE1 -0.04 -0.06 -0.03 -0.04 7.75 7.57 2jrrA7 HIS 63 H -0.32 0.15 0.18 -0.55 8.41 7.87 2jrrA7 HIS 63 HA -0.03 -0.04 0.28 -0.75 4.63 4.08 2jrrA7 HIS 63 HB2 -0.01 -0.10 0.05 -0.04 3.26 3.17 2jrrA7 HIS 63 HB3 -0.02 0.02 0.13 -0.04 3.20 3.28 2jrrA7 HIS 63 HD2 -0.02 0.17 0.05 -0.04 6.97 7.13 2jrrA7 HIS 63 HE1 -0.05 -0.02 0.04 -0.04 7.75 7.67 2jrrA7 HIS 64 H 0.08 0.07 0.18 -0.55 8.41 8.20 2jrrA7 HIS 64 HA 0.10 0.14 0.19 -0.75 4.63 4.30 2jrrA7 HIS 64 HB2 0.00 0.12 0.12 -0.04 3.26 3.46 2jrrA7 HIS 64 HB3 -0.09 -0.11 0.02 -0.04 3.20 2.98 2jrrA7 HIS 64 HD2 -0.01 -0.10 -0.18 -0.04 6.97 6.63 2jrrA7 HIS 64 HE1 -0.07 -0.05 0.00 -0.04 7.75 7.59 2jrrA7 HIS 65 H -0.02 -0.08 -0.49 -0.55 8.41 7.28 2jrrA7 HIS 65 HA 0.12 -0.05 0.42 -0.75 4.63 4.36 2jrrA7 HIS 65 HB2 0.12 0.02 0.01 -0.04 3.26 3.37 2jrrA7 HIS 65 HB3 0.08 -0.02 -0.05 -0.04 3.20 3.18 2jrrA7 HIS 65 HD2 0.01 0.01 -0.01 -0.04 6.97 6.93 2jrrA7 HIS 65 HE1 0.05 0.01 -0.02 -0.04 7.75 7.74 2jrrA7 HIS 66 H 0.21 -0.01 0.13 -0.55 8.41 8.20 2jrrA7 HIS 66 HA 0.08 -0.11 0.40 -0.75 4.63 4.25 2jrrA7 HIS 66 HB2 0.07 -0.09 0.08 -0.04 3.26 3.28 2jrrA7 HIS 66 HB3 0.08 0.41 0.60 -0.04 3.20 4.25 2jrrA7 HIS 66 HD2 0.06 0.05 0.00 -0.04 6.97 7.04 2jrrA7 HIS 66 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.66 2jrrA7 HIS 67 H -0.05 0.02 0.06 -0.55 8.41 7.90 2jrrA7 HIS 67 HA -0.13 -0.02 0.20 -0.75 4.63 3.92 2jrrA7 HIS 67 HB2 -0.41 -0.08 -0.16 -0.04 3.26 2.58 2jrrA7 HIS 67 HB3 -0.27 0.30 0.14 -0.04 3.20 3.33 2jrrA7 HIS 67 HD2 -0.09 0.06 0.03 -0.04 6.97 6.92 2jrrA7 HIS 67 HE1 -0.03 -0.03 0.01 -0.04 7.75 7.66