============================================================================= 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 11.337 10.527 2.143 -99.200 -91.000 TRP 31 1.040 12.851 -1.709 2.393 -99.200 -91.000 TRP6 31 1.020 12.306 -3.349 0.787 -99.200 -91.000 TRP 40 1.040 -6.000 2.976 2.336 -99.200 -91.000 TRP6 40 1.020 -5.273 4.511 3.974 -99.200 -91.000 TYR 45 0.840 9.536 9.282 7.610 -99.200 -91.000 TYR 50 0.840 4.130 4.432 -1.194 -99.200 -91.000 HIS 62 0.900 -12.151 7.640 -11.509 -99.200 -91.000 HIS 63 0.900 -5.701 -0.403 -11.889 -99.200 -91.000 HIS 64 0.900 -6.208 5.320 -16.731 -99.200 -91.000 HIS 65 0.900 -7.572 -2.090 -20.668 -99.200 -91.000 HIS 66 0.900 -2.931 2.714 -24.202 -99.200 -91.000 HIS 67 0.900 -7.682 6.090 -24.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrrA9 MET 1 HA -0.00 -0.02 0.20 -0.75 4.52 3.94 2jrrA9 MET 1 HB2 -0.00 -0.09 0.07 -0.04 2.15 2.09 2jrrA9 MET 1 HB3 0.00 -0.01 -0.05 -0.04 2.03 1.93 2jrrA9 MET 1 HG2 0.00 0.01 0.03 -0.04 2.63 2.63 2jrrA9 MET 1 HG3 -0.00 0.01 0.04 -0.04 2.56 2.57 2jrrA9 MET 1 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 2jrrA9 THR 2 H -0.01 0.14 0.11 -0.55 8.28 7.97 2jrrA9 THR 2 HA -0.01 0.16 0.76 -0.75 4.39 4.55 2jrrA9 THR 2 HB -0.02 -0.10 0.07 -0.04 4.32 4.24 2jrrA9 THR 2 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.15 2jrrA9 ILE 3 H -0.01 0.16 0.12 -0.55 8.25 7.97 2jrrA9 ILE 3 HA -0.01 0.22 0.56 -0.75 4.18 4.19 2jrrA9 ILE 3 HB -0.00 0.04 0.18 -0.04 1.89 2.07 2jrrA9 ILE 3 HG12 -0.02 -0.03 0.06 -0.04 1.49 1.46 2jrrA9 ILE 3 HG13 -0.02 -0.22 -0.13 -0.04 1.21 0.80 2jrrA9 ILE 3 HG23 -0.00 0.02 0.04 -0.04 0.93 0.95 2jrrA9 ILE 3 HD13 -0.01 0.03 0.04 -0.04 0.88 0.89 2jrrA9 GLN 4 H -0.01 -0.03 -0.84 -0.55 8.47 7.04 2jrrA9 GLN 4 HA -0.02 -0.01 0.17 -0.75 4.36 3.75 2jrrA9 GLN 4 HB2 -0.01 -0.03 0.13 -0.04 2.15 2.20 2jrrA9 GLN 4 HB3 -0.01 0.05 -0.10 -0.04 2.02 1.93 2jrrA9 GLN 4 HG2 -0.01 0.18 -0.41 -0.04 2.40 2.12 2jrrA9 GLN 4 HG3 -0.01 -0.03 -0.03 -0.04 2.39 2.28 2jrrA9 GLN 4 HE21 -0.01 0.05 -0.11 -0.04 6.97 6.86 2jrrA9 GLN 4 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.58 2jrrA9 ALA 5 H -0.03 -0.04 -0.84 -0.55 8.40 6.95 2jrrA9 ALA 5 HA -0.03 0.23 0.87 -0.75 4.34 4.66 2jrrA9 ALA 5 HB3 -0.03 0.01 0.02 -0.04 1.41 1.38 2jrrA9 PRO 6 HA -0.09 0.11 0.44 -0.51 4.44 4.39 2jrrA9 PRO 6 HB2 -0.07 0.03 0.14 -0.04 2.28 2.34 2jrrA9 PRO 6 HB3 -0.07 0.01 0.01 -0.04 2.02 1.93 2jrrA9 PRO 6 HG2 -0.04 0.04 -0.05 -0.04 2.03 1.93 2jrrA9 PRO 6 HG3 -0.04 0.05 -0.02 -0.04 2.03 1.98 2jrrA9 PRO 6 HD2 -0.04 0.13 0.07 -0.04 3.68 3.80 2jrrA9 PRO 6 HD3 -0.04 0.18 -0.17 -0.04 3.65 3.58 2jrrA9 GLU 7 H -0.07 0.16 -0.74 -0.55 8.60 7.40 2jrrA9 GLU 7 HA -0.06 0.03 0.31 -0.75 4.29 3.81 2jrrA9 GLU 7 HB2 -0.05 -0.00 -0.00 -0.04 2.09 1.99 2jrrA9 GLU 7 HB3 -0.08 -0.02 0.04 -0.04 1.99 1.89 2jrrA9 GLU 7 HG2 -0.09 0.03 -0.39 -0.04 2.34 1.84 2jrrA9 GLU 7 HG3 -0.06 0.01 -0.08 -0.04 2.34 2.17 2jrrA9 THR 8 H -0.07 0.15 0.23 -0.55 8.28 8.03 2jrrA9 THR 8 HA -0.11 0.20 0.82 -0.75 4.39 4.55 2jrrA9 THR 8 HB -0.06 -0.03 -0.06 -0.04 4.32 4.13 2jrrA9 THR 8 HG23 -0.13 0.05 -0.03 -0.04 1.22 1.07 2jrrA9 LYS 9 H -0.11 0.84 0.33 -0.55 8.42 8.93 2jrrA9 LYS 9 HA -0.04 0.12 0.84 -0.75 4.32 4.49 2jrrA9 LYS 9 HB2 -0.14 -0.01 0.20 -0.04 1.87 1.88 2jrrA9 LYS 9 HB3 0.04 -0.01 0.00 -0.04 1.79 1.78 2jrrA9 LYS 9 HG2 -0.08 -0.02 -0.11 -0.04 1.46 1.21 2jrrA9 LYS 9 HG3 -0.20 0.03 -0.21 -0.04 1.46 1.04 2jrrA9 LYS 9 HD2 -0.78 0.06 -0.09 -0.04 1.69 0.84 2jrrA9 LYS 9 HD3 -0.04 -0.06 -0.04 -0.04 1.68 1.49 2jrrA9 LYS 9 HE2 -0.19 -0.01 -0.13 -0.04 2.99 2.61 2jrrA9 LYS 9 HE3 -0.13 0.02 -0.04 -0.04 2.99 2.81 2jrrA9 ILE 10 H -0.02 0.23 0.08 -0.55 8.25 7.98 2jrrA9 ILE 10 HA 0.06 0.29 0.61 -0.75 4.18 4.38 2jrrA9 ILE 10 HB -0.08 -0.01 0.16 -0.04 1.89 1.92 2jrrA9 ILE 10 HG12 0.02 -0.01 -0.18 -0.04 1.49 1.29 2jrrA9 ILE 10 HG13 -0.03 0.06 -0.09 -0.04 1.21 1.10 2jrrA9 ILE 10 HG23 0.09 -0.01 -0.20 -0.04 0.93 0.77 2jrrA9 ILE 10 HD13 -0.05 -0.01 -0.06 -0.04 0.88 0.72 2jrrA9 VAL 11 H 0.10 0.74 0.41 -0.55 8.24 8.94 2jrrA9 VAL 11 HA 0.05 0.16 0.81 -0.75 4.13 4.39 2jrrA9 VAL 11 HB 0.03 -0.09 0.07 -0.04 2.12 2.09 2jrrA9 VAL 11 HG13 0.11 0.03 -0.17 -0.04 0.97 0.90 2jrrA9 VAL 11 HG23 0.08 0.02 -0.06 -0.04 0.95 0.95 2jrrA9 ASP 12 H 0.03 0.18 0.12 -0.55 8.40 8.18 2jrrA9 ASP 12 HA 0.05 0.22 0.70 -0.75 4.63 4.84 2jrrA9 ASP 12 HB2 0.04 0.02 0.03 -0.04 2.71 2.76 2jrrA9 ASP 12 HB3 0.03 -0.00 0.11 -0.04 2.70 2.79 2jrrA9 LYS 13 H 0.03 0.17 -0.53 -0.55 8.42 7.54 2jrrA9 LYS 13 HA 0.02 0.15 0.82 -0.75 4.32 4.57 2jrrA9 LYS 13 HB2 0.01 0.07 -0.23 -0.04 1.87 1.68 2jrrA9 LYS 13 HB3 -0.01 -0.02 -0.08 -0.04 1.79 1.64 2jrrA9 LYS 13 HG2 0.01 -0.10 -0.34 -0.04 1.46 1.00 2jrrA9 LYS 13 HG3 0.04 -0.02 0.04 -0.04 1.46 1.47 2jrrA9 LYS 13 HD2 0.05 0.08 0.04 -0.04 1.69 1.83 2jrrA9 LYS 13 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 2jrrA9 LYS 13 HE2 -0.05 -0.09 -0.07 -0.04 2.99 2.74 2jrrA9 LYS 13 HE3 -0.12 0.10 -0.05 -0.04 2.99 2.88 2jrrA9 SER 14 H 0.03 0.18 0.10 -0.55 8.46 8.22 2jrrA9 SER 14 HA 0.02 0.13 0.49 -0.75 4.49 4.37 2jrrA9 SER 14 HB2 0.03 0.01 0.05 -0.04 3.95 3.99 2jrrA9 SER 14 HB3 0.02 0.05 0.10 -0.04 3.93 4.07 2jrrA9 ARG 15 H 0.05 0.04 -0.13 -0.55 8.46 7.86 2jrrA9 ARG 15 HA 0.09 0.34 0.92 -0.75 4.34 4.93 2jrrA9 ARG 15 HB2 0.20 -0.03 0.17 -0.04 1.90 2.20 2jrrA9 ARG 15 HB3 0.33 0.05 0.03 -0.04 1.80 2.18 2jrrA9 ARG 15 HG2 0.09 0.07 -0.06 -0.04 1.67 1.72 2jrrA9 ARG 15 HG3 0.07 -0.14 -0.05 -0.04 1.67 1.51 2jrrA9 ARG 15 HD2 0.09 -0.01 0.02 -0.04 3.22 3.28 2jrrA9 ARG 15 HD3 0.07 0.03 -0.01 -0.04 3.22 3.26 2jrrA9 VAL 16 H -0.07 0.46 0.04 -0.55 8.24 8.12 2jrrA9 VAL 16 HA -0.30 0.12 0.67 -0.75 4.13 3.86 2jrrA9 VAL 16 HB -0.48 -0.04 0.03 -0.04 2.12 1.58 2jrrA9 VAL 16 HG13 -0.59 -0.00 -0.24 -0.04 0.97 0.10 2jrrA9 VAL 16 HG23 -0.15 -0.01 -0.26 -0.04 0.95 0.49 2jrrA9 ALA 17 H -0.75 0.19 0.11 -0.55 8.40 7.41 2jrrA9 ALA 17 HA -0.88 0.20 0.88 -0.75 4.34 3.79 2jrrA9 ALA 17 HB3 -1.68 -0.00 0.03 -0.04 1.41 -0.28 2jrrA9 CYS 18 H -0.30 0.41 0.28 -0.55 8.50 8.34 2jrrA9 CYS 18 HA -0.08 -0.02 0.36 -0.75 4.58 4.08 2jrrA9 CYS 18 HB2 0.12 0.01 -0.08 -0.04 2.97 2.98 2jrrA9 CYS 18 HB3 -0.07 -0.01 0.02 -0.04 2.97 2.87 2jrrA9 ASP 19 H 0.00 0.10 0.21 -0.55 8.40 8.17 2jrrA9 ASP 19 HA 0.01 0.23 0.75 -0.75 4.63 4.87 2jrrA9 ASP 19 HB2 -0.00 -0.07 0.25 -0.04 2.71 2.85 2jrrA9 ASP 19 HB3 -0.01 0.02 0.06 -0.04 2.70 2.74 2jrrA9 GLY 20 H 0.05 0.18 0.21 -0.55 8.43 8.32 2jrrA9 GLY 20 HA2 0.12 0.15 0.33 -0.51 4.01 4.10 2jrrA9 GLY 20 HA3 -0.05 0.05 0.46 -0.51 4.01 3.95 2jrrA9 GLY 21 H -0.04 0.26 -0.17 -0.55 8.43 7.94 2jrrA9 GLY 21 HA2 -0.00 0.15 0.74 -0.51 4.01 4.39 2jrrA9 GLY 21 HA3 -0.00 -0.01 0.33 -0.51 4.01 3.81 2jrrA9 GLU 22 H -0.01 0.14 0.12 -0.55 8.60 8.31 2jrrA9 GLU 22 HA -0.02 0.16 0.59 -0.75 4.29 4.27 2jrrA9 GLU 22 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 2jrrA9 GLU 22 HB3 -0.01 -0.05 0.13 -0.04 1.99 2.01 2jrrA9 GLU 22 HG2 -0.01 0.04 0.05 -0.04 2.34 2.37 2jrrA9 GLU 22 HG3 -0.01 -0.00 0.07 -0.04 2.34 2.35 2jrrA9 GLY 23 H -0.02 0.15 0.15 -0.55 8.43 8.16 2jrrA9 GLY 23 HA2 -0.03 0.12 0.29 -0.51 4.01 3.89 2jrrA9 GLY 23 HA3 -0.02 0.04 0.35 -0.51 4.01 3.88 2jrrA9 ALA 24 H -0.02 0.05 -0.13 -0.55 8.40 7.75 2jrrA9 ALA 24 HA -0.03 0.14 0.46 -0.75 4.34 4.16 2jrrA9 ALA 24 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2jrrA9 LEU 25 H -0.06 0.27 -0.60 -0.55 8.37 7.44 2jrrA9 LEU 25 HA -0.10 0.24 0.61 -0.75 4.35 4.34 2jrrA9 LEU 25 HB2 -0.03 -0.18 0.13 -0.04 1.64 1.52 2jrrA9 LEU 25 HB3 0.01 0.12 0.19 -0.04 1.64 1.92 2jrrA9 LEU 25 HG -0.01 -0.16 -0.07 -0.04 1.64 1.36 2jrrA9 LEU 25 HD13 0.02 0.01 0.08 -0.04 0.93 0.99 2jrrA9 LEU 25 HD23 0.04 0.06 -0.12 -0.04 0.89 0.83 2jrrA9 GLY 26 H -0.16 0.18 -0.47 -0.55 8.43 7.44 2jrrA9 GLY 26 HA2 -0.20 -0.02 0.57 -0.51 4.01 3.85 2jrrA9 GLY 26 HA3 -0.14 0.01 0.21 -0.51 4.01 3.59 2jrrA9 HIS 27 H -0.09 0.42 0.19 -0.55 8.41 8.39 2jrrA9 HIS 27 HA -0.02 0.14 0.87 -0.75 4.63 4.87 2jrrA9 HIS 27 HB2 -0.06 0.19 0.09 -0.04 3.26 3.44 2jrrA9 HIS 27 HB3 -0.11 -0.15 0.04 -0.04 3.20 2.93 2jrrA9 HIS 27 HD2 0.02 -0.04 -0.07 -0.04 6.97 6.83 2jrrA9 HIS 27 HE1 0.08 -0.09 -0.29 -0.04 7.75 7.42 2jrrA9 PRO 28 HA 0.02 0.04 0.32 -0.51 4.44 4.31 2jrrA9 PRO 28 HB2 0.02 0.02 0.10 -0.04 2.28 2.38 2jrrA9 PRO 28 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 2jrrA9 PRO 28 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 2jrrA9 PRO 28 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 2jrrA9 PRO 28 HD2 0.03 0.06 0.15 -0.04 3.68 3.88 2jrrA9 PRO 28 HD3 0.06 0.21 0.21 -0.04 3.65 4.09 2jrrA9 ARG 29 H 0.01 0.09 -0.21 -0.55 8.46 7.81 2jrrA9 ARG 29 HA 0.00 0.10 0.44 -0.75 4.34 4.13 2jrrA9 ARG 29 HB2 0.07 0.27 -0.16 -0.04 1.90 2.04 2jrrA9 ARG 29 HB3 0.09 -0.07 -0.07 -0.04 1.80 1.71 2jrrA9 ARG 29 HG2 0.24 0.01 -0.08 -0.04 1.67 1.80 2jrrA9 ARG 29 HG3 0.21 -0.01 -0.03 -0.04 1.67 1.80 2jrrA9 ARG 29 HD2 0.17 -0.02 -0.02 -0.04 3.22 3.31 2jrrA9 ARG 29 HD3 0.48 -0.04 -0.32 -0.04 3.22 3.30 2jrrA9 VAL 30 H -0.07 0.41 0.05 -0.55 8.24 8.08 2jrrA9 VAL 30 HA 0.09 0.15 0.87 -0.75 4.13 4.49 2jrrA9 VAL 30 HB -0.17 0.07 0.09 -0.04 2.12 2.08 2jrrA9 VAL 30 HG13 -0.10 -0.01 -0.11 -0.04 0.97 0.71 2jrrA9 VAL 30 HG23 -0.24 -0.02 -0.14 -0.04 0.95 0.52 2jrrA9 TRP 31 H 0.27 0.19 0.10 -0.55 7.97 7.99 2jrrA9 TRP 31 HA -0.07 0.17 0.89 -0.75 4.62 4.86 2jrrA9 TRP 31 HB2 -0.04 -0.02 0.08 -0.04 3.23 3.22 2jrrA9 TRP 31 HB3 -0.04 0.05 -0.13 -0.04 3.23 3.07 2jrrA9 TRP 31 HD1 -0.04 -0.01 -0.34 -0.04 7.22 6.79 2jrrA9 TRP 31 HE1 -0.02 0.03 -0.14 -0.04 10.20 10.03 2jrrA9 TRP 31 HE3 -0.04 0.01 -0.23 -0.04 7.59 7.28 2jrrA9 TRP 31 HZ2 -0.02 0.01 -0.04 -0.04 7.44 7.35 2jrrA9 TRP 31 HZ3 -0.03 0.03 -0.06 -0.04 7.13 7.04 2jrrA9 TRP 31 HH2 -0.02 -0.00 -0.02 -0.04 7.19 7.11 2jrrA9 LEU 32 H -0.08 0.75 0.31 -0.55 8.37 8.79 2jrrA9 LEU 32 HA 0.05 0.15 0.84 -0.75 4.35 4.64 2jrrA9 LEU 32 HB2 -0.15 0.08 0.10 -0.04 1.64 1.63 2jrrA9 LEU 32 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 2jrrA9 LEU 32 HG 0.06 0.02 -0.05 -0.04 1.64 1.62 2jrrA9 LEU 32 HD13 -0.05 -0.04 -0.23 -0.04 0.93 0.57 2jrrA9 LEU 32 HD23 0.13 -0.01 -0.17 -0.04 0.89 0.80 2jrrA9 GLN 33 H 0.03 0.18 0.12 -0.55 8.47 8.25 2jrrA9 GLN 33 HA 0.03 0.27 0.96 -0.75 4.36 4.87 2jrrA9 GLN 33 HB2 0.05 0.02 -0.14 -0.04 2.15 2.03 2jrrA9 GLN 33 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 2jrrA9 GLN 33 HG2 0.01 -0.03 -0.07 -0.04 2.40 2.27 2jrrA9 GLN 33 HG3 0.01 0.04 -0.29 -0.04 2.39 2.10 2jrrA9 GLN 33 HE21 0.01 0.03 -0.07 -0.04 6.97 6.89 2jrrA9 GLN 33 HE22 0.03 -0.07 -0.09 -0.04 7.69 7.52 2jrrA9 ILE 34 H 0.01 0.64 0.22 -0.55 8.25 8.57 2jrrA9 ILE 34 HA 0.00 0.09 0.41 -0.75 4.18 3.93 2jrrA9 ILE 34 HB 0.02 -0.08 0.13 -0.04 1.89 1.93 2jrrA9 ILE 34 HG12 0.09 -0.02 -0.06 -0.04 1.49 1.47 2jrrA9 ILE 34 HG13 0.02 0.12 0.06 -0.04 1.21 1.37 2jrrA9 ILE 34 HG23 0.03 -0.02 -0.38 -0.04 0.93 0.52 2jrrA9 ILE 34 HD13 0.08 -0.01 -0.15 -0.04 0.88 0.76 2jrrA9 PRO 35 HA -0.05 0.11 0.53 -0.51 4.44 4.52 2jrrA9 PRO 35 HB2 -0.13 -0.14 0.11 -0.04 2.28 2.08 2jrrA9 PRO 35 HB3 -0.09 0.14 0.15 -0.04 2.02 2.18 2jrrA9 PRO 35 HG2 -0.31 -0.23 0.29 -0.04 2.03 1.74 2jrrA9 PRO 35 HG3 -0.24 0.11 0.21 -0.04 2.03 2.07 2jrrA9 PRO 35 HD2 -0.13 0.09 0.07 -0.04 3.68 3.67 2jrrA9 PRO 35 HD3 -0.08 0.31 0.32 -0.04 3.65 4.16 2jrrA9 GLU 36 H -0.04 0.24 0.19 -0.55 8.60 8.45 2jrrA9 GLU 36 HA -0.03 0.09 0.40 -0.75 4.29 3.99 2jrrA9 GLU 36 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.11 2jrrA9 GLU 36 HB3 -0.02 0.05 0.04 -0.04 1.99 2.03 2jrrA9 GLU 36 HG2 -0.01 0.02 0.07 -0.04 2.34 2.38 2jrrA9 GLU 36 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 2jrrA9 ASP 37 H -0.08 -0.02 -0.44 -0.55 8.40 7.31 2jrrA9 ASP 37 HA -0.05 0.12 0.42 -0.75 4.63 4.36 2jrrA9 ASP 37 HB2 -0.12 -0.01 0.02 -0.04 2.71 2.56 2jrrA9 ASP 37 HB3 -0.07 0.05 0.05 -0.04 2.70 2.69 2jrrA9 THR 38 H -0.20 0.13 -0.17 -0.55 8.28 7.49 2jrrA9 THR 38 HA -0.16 0.22 0.82 -0.75 4.39 4.51 2jrrA9 THR 38 HB -1.27 0.01 0.04 -0.04 4.32 3.05 2jrrA9 THR 38 HG23 -0.49 -0.01 -0.03 -0.04 1.22 0.65 2jrrA9 GLY 39 H -0.19 0.51 0.22 -0.55 8.43 8.42 2jrrA9 GLY 39 HA2 0.01 0.03 0.30 -0.51 4.01 3.85 2jrrA9 GLY 39 HA3 0.09 0.05 0.85 -0.51 4.01 4.49 2jrrA9 TRP 40 H -0.40 0.14 0.08 -0.55 7.97 7.23 2jrrA9 TRP 40 HA 0.06 0.26 0.77 -0.75 4.62 4.96 2jrrA9 TRP 40 HB2 0.04 -0.00 -0.20 -0.04 3.23 3.03 2jrrA9 TRP 40 HB3 0.04 -0.00 -0.20 -0.04 3.23 3.02 2jrrA9 TRP 40 HD1 0.02 0.05 -0.34 -0.04 7.22 6.91 2jrrA9 TRP 40 HE1 0.01 0.07 -0.08 -0.04 10.20 10.16 2jrrA9 TRP 40 HE3 0.04 -0.03 -0.51 -0.04 7.59 7.05 2jrrA9 TRP 40 HZ2 0.01 0.03 -0.05 -0.04 7.44 7.39 2jrrA9 TRP 40 HZ3 0.02 -0.05 -0.07 -0.04 7.13 6.99 2jrrA9 TRP 40 HH2 0.01 0.02 -0.04 -0.04 7.19 7.13 2jrrA9 VAL 41 H 0.40 0.66 0.26 -0.55 8.24 9.02 2jrrA9 VAL 41 HA 0.16 0.10 0.77 -0.75 4.13 4.40 2jrrA9 VAL 41 HB 0.03 0.05 -0.07 -0.04 2.12 2.09 2jrrA9 VAL 41 HG13 0.15 -0.01 -0.08 -0.04 0.97 0.99 2jrrA9 VAL 41 HG23 0.08 0.01 -0.03 -0.04 0.95 0.97 2jrrA9 GLU 42 H 0.36 0.16 0.14 -0.55 8.60 8.71 2jrrA9 GLU 42 HA 0.19 0.28 0.97 -0.75 4.29 4.98 2jrrA9 GLU 42 HB2 0.11 0.03 -0.15 -0.04 2.09 2.04 2jrrA9 GLU 42 HB3 0.17 -0.04 -0.09 -0.04 1.99 1.98 2jrrA9 GLU 42 HG2 0.33 0.02 -0.05 -0.04 2.34 2.60 2jrrA9 GLU 42 HG3 0.45 -0.06 0.10 -0.04 2.34 2.80 2jrrA9 CYS 43 H 0.11 0.66 0.15 -0.55 8.50 8.87 2jrrA9 CYS 43 HA 0.16 0.26 0.91 -0.75 4.58 5.15 2jrrA9 CYS 43 HB2 0.27 0.11 -0.03 -0.04 2.97 3.28 2jrrA9 CYS 43 HB3 0.16 -0.12 0.10 -0.04 2.97 3.07 2jrrA9 PRO 44 HA -0.03 0.09 0.39 -0.51 4.44 4.39 2jrrA9 PRO 44 HB2 -0.24 0.07 0.03 -0.04 2.28 2.09 2jrrA9 PRO 44 HB3 -0.07 0.04 0.10 -0.04 2.02 2.06 2jrrA9 PRO 44 HG2 -0.34 0.04 0.04 -0.04 2.03 1.73 2jrrA9 PRO 44 HG3 -0.07 0.07 0.07 -0.04 2.03 2.07 2jrrA9 PRO 44 HD2 0.14 0.09 0.26 -0.04 3.68 4.13 2jrrA9 PRO 44 HD3 0.06 0.26 0.16 -0.04 3.65 4.09 2jrrA9 TYR 45 H 0.12 0.04 -0.50 -0.55 8.29 7.41 2jrrA9 TYR 45 HA 0.02 0.18 0.51 -0.75 4.56 4.52 2jrrA9 TYR 45 HB2 -0.38 -0.05 -0.07 -0.04 3.06 2.52 2jrrA9 TYR 45 HB3 -0.44 0.11 0.07 -0.04 2.98 2.67 2jrrA9 TYR 45 HD2 -0.05 -0.01 -0.01 -0.04 7.15 7.05 2jrrA9 TYR 45 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 2jrrA9 CYS 46 H 0.08 0.23 -0.54 -0.55 8.50 7.72 2jrrA9 CYS 46 HA 0.05 -0.00 0.28 -0.75 4.58 4.16 2jrrA9 CYS 46 HB2 0.16 0.35 0.24 -0.04 2.97 3.67 2jrrA9 CYS 46 HB3 0.07 -0.08 0.21 -0.04 2.97 3.13 2jrrA9 ASP 47 H 0.12 0.07 -0.10 -0.55 8.40 7.94 2jrrA9 ASP 47 HA 0.07 0.21 0.74 -0.75 4.63 4.89 2jrrA9 ASP 47 HB2 0.20 -0.06 -0.01 -0.04 2.71 2.80 2jrrA9 ASP 47 HB3 0.21 -0.00 0.05 -0.04 2.70 2.91 2jrrA9 CYS 48 H -0.00 -0.00 -0.16 -0.55 8.50 7.79 2jrrA9 CYS 48 HA -0.06 0.03 0.29 -0.75 4.58 4.09 2jrrA9 CYS 48 HB2 -0.19 0.24 -0.15 -0.04 2.97 2.83 2jrrA9 CYS 48 HB3 -0.13 0.09 0.24 -0.04 2.97 3.13 2jrrA9 LYS 49 H -0.16 0.46 0.21 -0.55 8.42 8.38 2jrrA9 LYS 49 HA 0.02 0.02 0.62 -0.75 4.32 4.22 2jrrA9 LYS 49 HB2 -0.18 -0.03 -0.06 -0.04 1.87 1.56 2jrrA9 LYS 49 HB3 -0.18 0.08 0.02 -0.04 1.79 1.67 2jrrA9 LYS 49 HG2 -0.05 -0.02 -0.51 -0.04 1.46 0.84 2jrrA9 LYS 49 HG3 -0.02 -0.05 -0.27 -0.04 1.46 1.08 2jrrA9 LYS 49 HD2 -0.44 0.02 -0.16 -0.04 1.69 1.07 2jrrA9 LYS 49 HD3 -1.08 0.00 -0.20 -0.04 1.68 0.36 2jrrA9 LYS 49 HE2 -1.08 0.02 -0.11 -0.04 2.99 1.79 2jrrA9 LYS 49 HE3 -1.54 -0.02 -0.14 -0.04 2.99 1.25 2jrrA9 TYR 50 H 0.23 0.67 0.21 -0.55 8.29 8.85 2jrrA9 TYR 50 HA 0.05 0.18 0.96 -0.75 4.56 5.00 2jrrA9 TYR 50 HB2 0.09 0.06 0.29 -0.04 3.06 3.46 2jrrA9 TYR 50 HB3 0.06 0.01 0.05 -0.04 2.98 3.05 2jrrA9 TYR 50 HD2 0.03 0.07 0.00 -0.04 7.15 7.22 2jrrA9 TYR 50 HE2 -0.00 -0.07 -0.08 -0.04 6.85 6.66 2jrrA9 VAL 51 H 0.11 0.41 0.08 -0.55 8.24 8.29 2jrrA9 VAL 51 HA 0.26 0.09 0.74 -0.75 4.13 4.47 2jrrA9 VAL 51 HB 0.06 -0.06 -0.21 -0.04 2.12 1.87 2jrrA9 VAL 51 HG13 0.11 0.02 -0.36 -0.04 0.97 0.69 2jrrA9 VAL 51 HG23 -0.02 0.00 -0.20 -0.04 0.95 0.69 2jrrA9 LEU 52 H 0.18 0.60 0.30 -0.55 8.37 8.90 2jrrA9 LEU 52 HA 0.09 0.17 0.66 -0.75 4.35 4.52 2jrrA9 LEU 52 HB2 0.09 -0.05 -0.04 -0.04 1.64 1.59 2jrrA9 LEU 52 HB3 0.09 -0.05 0.14 -0.04 1.64 1.78 2jrrA9 LEU 52 HG 0.05 0.20 -0.34 -0.04 1.64 1.51 2jrrA9 LEU 52 HD13 0.05 0.03 -0.26 -0.04 0.93 0.71 2jrrA9 LEU 52 HD23 0.03 -0.04 -0.12 -0.04 0.89 0.72 2jrrA9 LYS 53 H 0.09 0.70 0.24 -0.55 8.42 8.90 2jrrA9 LYS 53 HA 0.12 -0.07 0.36 -0.75 4.32 3.98 2jrrA9 LYS 53 HB2 0.17 -0.02 -0.15 -0.04 1.87 1.83 2jrrA9 LYS 53 HB3 0.09 0.08 -0.17 -0.04 1.79 1.75 2jrrA9 LYS 53 HG2 0.06 -0.04 -0.13 -0.04 1.46 1.31 2jrrA9 LYS 53 HG3 0.18 -0.01 -0.13 -0.04 1.46 1.46 2jrrA9 LYS 53 HD2 0.05 -0.05 -0.12 -0.04 1.69 1.53 2jrrA9 LYS 53 HD3 0.04 0.06 -0.61 -0.04 1.68 1.12 2jrrA9 LYS 53 HE2 -0.01 0.01 -0.12 -0.04 2.99 2.83 2jrrA9 LYS 53 HE3 0.03 -0.01 -0.08 -0.04 2.99 2.89 2jrrA9 GLY 54 H 0.03 0.08 0.12 -0.55 8.43 8.11 2jrrA9 GLY 54 HA2 -0.01 0.06 0.40 -0.51 4.01 3.95 2jrrA9 GLY 54 HA3 0.01 0.01 0.46 -0.51 4.01 3.98 2jrrA9 SER 55 H 0.04 0.34 0.19 -0.55 8.46 8.49 2jrrA9 SER 55 HA 0.03 0.17 0.74 -0.75 4.49 4.68 2jrrA9 SER 55 HB2 0.04 0.13 -0.30 -0.04 3.95 3.78 2jrrA9 SER 55 HB3 0.07 0.17 0.05 -0.04 3.93 4.18 2jrrA9 LYS 56 H 0.04 0.18 0.13 -0.55 8.42 8.22 2jrrA9 LYS 56 HA 0.04 0.06 0.33 -0.75 4.32 4.00 2jrrA9 LYS 56 HB2 0.05 0.09 -0.05 -0.04 1.87 1.92 2jrrA9 LYS 56 HB3 0.05 0.03 0.04 -0.04 1.79 1.87 2jrrA9 LYS 56 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 2jrrA9 LYS 56 HG3 0.02 -0.08 0.06 -0.04 1.46 1.42 2jrrA9 LYS 56 HD2 -0.01 0.15 -0.18 -0.04 1.69 1.61 2jrrA9 LYS 56 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2jrrA9 LYS 56 HE2 -0.00 -0.07 0.04 -0.04 2.99 2.91 2jrrA9 LYS 56 HE3 -0.01 0.01 0.03 -0.04 2.99 2.99 2jrrA9 ALA 57 H 0.11 0.04 -0.27 -0.55 8.40 7.74 2jrrA9 ALA 57 HA 0.14 0.17 0.66 -0.75 4.34 4.56 2jrrA9 ALA 57 HB3 0.29 0.03 -0.08 -0.04 1.41 1.61 2jrrA9 ASP 58 H 0.08 0.26 -0.34 -0.55 8.40 7.85 2jrrA9 ASP 58 HA 0.06 0.05 0.74 -0.75 4.63 4.73 2jrrA9 ASP 58 HB2 0.10 0.05 -0.36 -0.04 2.71 2.46 2jrrA9 ASP 58 HB3 0.09 0.10 0.08 -0.04 2.70 2.93 2jrrA9 ALA 59 H 0.03 0.01 -0.00 -0.55 8.40 7.89 2jrrA9 ALA 59 HA -0.01 0.19 0.83 -0.75 4.34 4.59 2jrrA9 ALA 59 HB3 0.01 0.02 -0.01 -0.04 1.41 1.38 2jrrA9 LEU 60 H 0.00 0.00 0.13 -0.55 8.37 7.96 2jrrA9 LEU 60 HA -0.00 0.28 0.90 -0.75 4.35 4.78 2jrrA9 LEU 60 HB2 0.00 -0.14 0.19 -0.04 1.64 1.65 2jrrA9 LEU 60 HB3 0.02 0.11 0.05 -0.04 1.64 1.78 2jrrA9 LEU 60 HG 0.00 -0.08 -0.22 -0.04 1.64 1.30 2jrrA9 LEU 60 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2jrrA9 LEU 60 HD23 0.00 0.07 0.01 -0.04 0.89 0.94 2jrrA9 GLU 61 H -0.02 0.07 0.17 -0.55 8.60 8.27 2jrrA9 GLU 61 HA -0.15 0.08 0.34 -0.75 4.29 3.81 2jrrA9 GLU 61 HB2 0.06 0.11 -0.17 -0.04 2.09 2.05 2jrrA9 GLU 61 HB3 -0.07 -0.06 0.20 -0.04 1.99 2.01 2jrrA9 GLU 61 HG2 0.01 -0.34 -0.06 -0.04 2.34 1.90 2jrrA9 GLU 61 HG3 0.02 0.16 0.03 -0.04 2.34 2.51 2jrrA9 HIS 62 H -0.08 0.12 0.15 -0.55 8.41 8.06 2jrrA9 HIS 62 HA 0.09 0.21 0.78 -0.75 4.63 4.96 2jrrA9 HIS 62 HB2 0.06 -0.00 0.11 -0.04 3.26 3.40 2jrrA9 HIS 62 HB3 0.09 0.01 0.19 -0.04 3.20 3.46 2jrrA9 HIS 62 HD2 0.01 0.01 0.02 -0.04 6.97 6.97 2jrrA9 HIS 62 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 2jrrA9 HIS 63 H 0.18 0.24 -0.26 -0.55 8.41 8.01 2jrrA9 HIS 63 HA -0.02 -0.02 0.35 -0.75 4.63 4.19 2jrrA9 HIS 63 HB2 0.01 -0.13 0.00 -0.04 3.26 3.11 2jrrA9 HIS 63 HB3 0.03 0.17 0.12 -0.04 3.20 3.48 2jrrA9 HIS 63 HD2 -0.01 -0.01 -0.49 -0.04 6.97 6.42 2jrrA9 HIS 63 HE1 0.01 -0.02 -0.10 -0.04 7.75 7.59 2jrrA9 HIS 64 H -0.30 0.18 0.31 -0.55 8.41 8.05 2jrrA9 HIS 64 HA 0.03 0.16 0.77 -0.75 4.63 4.84 2jrrA9 HIS 64 HB2 -0.05 -0.11 -0.01 -0.04 3.26 3.06 2jrrA9 HIS 64 HB3 0.03 0.09 -0.03 -0.04 3.20 3.25 2jrrA9 HIS 64 HD2 -0.03 -0.12 0.04 -0.04 6.97 6.82 2jrrA9 HIS 64 HE1 -0.01 -0.01 0.08 -0.04 7.75 7.76 2jrrA9 HIS 65 H -0.08 0.21 0.08 -0.55 8.41 8.07 2jrrA9 HIS 65 HA 0.08 0.12 0.47 -0.75 4.63 4.54 2jrrA9 HIS 65 HB2 0.07 0.01 0.19 -0.04 3.26 3.49 2jrrA9 HIS 65 HB3 0.07 0.01 0.08 -0.04 3.20 3.31 2jrrA9 HIS 65 HD2 0.05 0.02 0.03 -0.04 6.97 7.03 2jrrA9 HIS 65 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.67 2jrrA9 HIS 66 H 0.12 0.15 -0.95 -0.55 8.41 7.19 2jrrA9 HIS 66 HA -0.09 -0.05 0.31 -0.75 4.63 4.04 2jrrA9 HIS 66 HB2 -0.01 -0.02 -0.02 -0.04 3.26 3.18 2jrrA9 HIS 66 HB3 0.05 0.26 0.22 -0.04 3.20 3.69 2jrrA9 HIS 66 HD2 -0.27 -0.07 0.02 -0.04 6.97 6.60 2jrrA9 HIS 66 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.64 2jrrA9 HIS 67 H -0.67 0.10 -0.01 -0.55 8.41 7.29 2jrrA9 HIS 67 HA -0.21 0.22 0.48 -0.75 4.63 4.36 2jrrA9 HIS 67 HB2 -0.11 0.04 0.05 -0.04 3.26 3.20 2jrrA9 HIS 67 HB3 -0.13 0.01 -0.00 -0.04 3.20 3.04 2jrrA9 HIS 67 HD2 -0.11 0.01 0.01 -0.04 6.97 6.83 2jrrA9 HIS 67 HE1 0.01 0.01 0.01 -0.04 7.75 7.74