============================================================================= 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 11.739 11.109 3.231 -99.200 -91.000 TRP 31 1.040 13.151 -1.209 2.083 -99.200 -91.000 TRP6 31 1.020 12.486 -2.493 0.220 -99.200 -91.000 TRP 40 1.040 -5.895 2.974 2.860 -99.200 -91.000 TRP6 40 1.020 -5.099 4.352 4.606 -99.200 -91.000 TYR 45 0.840 9.931 11.359 7.937 -99.200 -91.000 TYR 50 0.840 4.048 4.752 -1.719 -99.200 -91.000 HIS 62 0.900 -23.214 3.809 -4.933 -99.200 -91.000 HIS 63 0.900 -24.015 1.621 -12.007 -99.200 -91.000 HIS 64 0.900 -18.053 5.041 -15.205 -99.200 -91.000 HIS 65 0.900 -14.378 -1.017 -16.324 -99.200 -91.000 HIS 66 0.900 -18.272 -1.479 -9.165 -99.200 -91.000 HIS 67 0.900 -17.905 -7.307 -17.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrrA3 MET 1 HA -0.02 0.03 0.22 -0.75 4.52 3.99 2jrrA3 MET 1 HB2 -0.02 0.04 0.05 -0.04 2.15 2.19 2jrrA3 MET 1 HB3 -0.02 -0.12 0.10 -0.04 2.03 1.94 2jrrA3 MET 1 HG2 -0.02 0.02 -0.03 -0.04 2.63 2.56 2jrrA3 MET 1 HG3 -0.02 -0.01 -0.24 -0.04 2.56 2.25 2jrrA3 MET 1 HE3 -0.02 0.00 -0.05 -0.04 2.10 2.00 2jrrA3 THR 2 H -0.02 0.13 0.09 -0.55 8.28 7.93 2jrrA3 THR 2 HA -0.02 0.27 0.87 -0.75 4.39 4.75 2jrrA3 THR 2 HB -0.03 -0.08 0.08 -0.04 4.32 4.25 2jrrA3 THR 2 HG23 -0.03 0.01 0.13 -0.04 1.22 1.30 2jrrA3 ILE 3 H -0.02 0.25 -0.03 -0.55 8.25 7.89 2jrrA3 ILE 3 HA -0.02 0.09 0.32 -0.75 4.18 3.82 2jrrA3 ILE 3 HB -0.03 0.14 0.10 -0.04 1.89 2.07 2jrrA3 ILE 3 HG12 -0.02 0.03 -0.06 -0.04 1.49 1.40 2jrrA3 ILE 3 HG13 -0.02 -0.04 -0.44 -0.04 1.21 0.67 2jrrA3 ILE 3 HG23 -0.03 0.01 -0.01 -0.04 0.93 0.86 2jrrA3 ILE 3 HD13 -0.03 0.00 -0.08 -0.04 0.88 0.74 2jrrA3 GLN 4 H -0.03 0.10 -1.14 -0.55 8.47 6.86 2jrrA3 GLN 4 HA -0.03 0.01 0.24 -0.75 4.36 3.82 2jrrA3 GLN 4 HB2 -0.02 0.25 0.16 -0.04 2.15 2.49 2jrrA3 GLN 4 HB3 -0.02 -0.00 0.20 -0.04 2.02 2.16 2jrrA3 GLN 4 HG2 -0.02 -0.01 -0.02 -0.04 2.40 2.31 2jrrA3 GLN 4 HG3 -0.02 -0.13 -0.31 -0.04 2.39 1.89 2jrrA3 GLN 4 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.89 2jrrA3 GLN 4 HE22 -0.02 -0.03 -0.05 -0.04 7.69 7.54 2jrrA3 ALA 5 H -0.03 0.06 -0.45 -0.55 8.40 7.43 2jrrA3 ALA 5 HA -0.04 0.18 0.58 -0.75 4.34 4.30 2jrrA3 ALA 5 HB3 -0.04 0.05 0.05 -0.04 1.41 1.43 2jrrA3 PRO 6 HA -0.05 0.05 0.42 -0.51 4.44 4.36 2jrrA3 PRO 6 HB2 -0.05 0.04 0.15 -0.04 2.28 2.37 2jrrA3 PRO 6 HB3 -0.04 0.06 0.16 -0.04 2.02 2.16 2jrrA3 PRO 6 HG2 -0.05 0.04 0.09 -0.04 2.03 2.07 2jrrA3 PRO 6 HG3 -0.04 0.03 0.08 -0.04 2.03 2.07 2jrrA3 PRO 6 HD2 -0.04 0.17 -0.08 -0.04 3.68 3.69 2jrrA3 PRO 6 HD3 -0.04 0.06 0.10 -0.04 3.65 3.73 2jrrA3 GLU 7 H -0.06 0.30 0.37 -0.55 8.60 8.66 2jrrA3 GLU 7 HA -0.09 0.01 0.34 -0.75 4.29 3.79 2jrrA3 GLU 7 HB2 -0.06 -0.02 -0.06 -0.04 2.09 1.91 2jrrA3 GLU 7 HB3 -0.08 0.22 0.07 -0.04 1.99 2.16 2jrrA3 GLU 7 HG2 -0.08 -0.14 0.24 -0.04 2.34 2.33 2jrrA3 GLU 7 HG3 -0.06 0.05 0.22 -0.04 2.34 2.51 2jrrA3 THR 8 H -0.09 0.24 -0.90 -0.55 8.28 6.99 2jrrA3 THR 8 HA -0.12 0.27 0.88 -0.75 4.39 4.67 2jrrA3 THR 8 HB -0.06 -0.09 -0.11 -0.04 4.32 4.02 2jrrA3 THR 8 HG23 -0.05 -0.01 -0.20 -0.04 1.22 0.92 2jrrA3 LYS 9 H -0.16 0.78 0.33 -0.55 8.42 8.81 2jrrA3 LYS 9 HA -0.09 0.15 0.72 -0.75 4.32 4.35 2jrrA3 LYS 9 HB2 -0.54 -0.00 -0.10 -0.04 1.87 1.19 2jrrA3 LYS 9 HB3 -0.18 -0.06 -0.02 -0.04 1.79 1.50 2jrrA3 LYS 9 HG2 -0.15 0.03 -0.11 -0.04 1.46 1.20 2jrrA3 LYS 9 HG3 -0.19 -0.04 -0.11 -0.04 1.46 1.08 2jrrA3 LYS 9 HD2 0.05 -0.02 -0.21 -0.04 1.69 1.47 2jrrA3 LYS 9 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.60 2jrrA3 LYS 9 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 2jrrA3 LYS 9 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 2jrrA3 ILE 10 H -0.01 0.20 0.17 -0.55 8.25 8.06 2jrrA3 ILE 10 HA 0.04 0.24 0.64 -0.75 4.18 4.35 2jrrA3 ILE 10 HB 0.01 -0.03 0.23 -0.04 1.89 2.06 2jrrA3 ILE 10 HG12 0.01 0.01 0.05 -0.04 1.49 1.51 2jrrA3 ILE 10 HG13 0.02 0.01 -0.05 -0.04 1.21 1.15 2jrrA3 ILE 10 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.85 2jrrA3 ILE 10 HD13 -0.01 -0.01 0.03 -0.04 0.88 0.84 2jrrA3 VAL 11 H 0.09 0.69 0.36 -0.55 8.24 8.82 2jrrA3 VAL 11 HA 0.06 0.15 0.80 -0.75 4.13 4.38 2jrrA3 VAL 11 HB 0.07 -0.15 0.09 -0.04 2.12 2.09 2jrrA3 VAL 11 HG13 0.19 0.02 -0.18 -0.04 0.97 0.96 2jrrA3 VAL 11 HG23 0.11 0.05 -0.28 -0.04 0.95 0.79 2jrrA3 ASP 12 H 0.05 0.09 0.17 -0.55 8.40 8.16 2jrrA3 ASP 12 HA 0.04 0.22 0.81 -0.75 4.63 4.94 2jrrA3 ASP 12 HB2 0.03 0.02 0.07 -0.04 2.71 2.79 2jrrA3 ASP 12 HB3 0.03 0.03 0.01 -0.04 2.70 2.73 2jrrA3 LYS 13 H 0.04 0.03 0.06 -0.55 8.42 8.00 2jrrA3 LYS 13 HA 0.04 0.25 0.85 -0.75 4.32 4.70 2jrrA3 LYS 13 HB2 0.05 0.04 -0.02 -0.04 1.87 1.90 2jrrA3 LYS 13 HB3 0.04 -0.11 0.09 -0.04 1.79 1.78 2jrrA3 LYS 13 HG2 0.03 0.09 -0.03 -0.04 1.46 1.51 2jrrA3 LYS 13 HG3 0.04 -0.08 -0.36 -0.04 1.46 1.02 2jrrA3 LYS 13 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 2jrrA3 LYS 13 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 2jrrA3 LYS 13 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 2jrrA3 LYS 13 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 2jrrA3 SER 14 H 0.03 0.15 0.12 -0.55 8.46 8.21 2jrrA3 SER 14 HA 0.03 0.12 0.39 -0.75 4.49 4.28 2jrrA3 SER 14 HB2 0.02 -0.01 0.10 -0.04 3.95 4.02 2jrrA3 SER 14 HB3 0.02 0.11 0.09 -0.04 3.93 4.11 2jrrA3 ARG 15 H 0.06 0.03 -0.01 -0.55 8.46 7.99 2jrrA3 ARG 15 HA 0.10 0.26 0.81 -0.75 4.34 4.75 2jrrA3 ARG 15 HB2 0.07 -0.03 0.09 -0.04 1.90 1.98 2jrrA3 ARG 15 HB3 0.11 -0.03 0.17 -0.04 1.80 2.01 2jrrA3 ARG 15 HG2 0.05 -0.03 -0.03 -0.04 1.67 1.63 2jrrA3 ARG 15 HG3 0.38 -0.00 -0.21 -0.04 1.67 1.79 2jrrA3 ARG 15 HD2 0.18 0.38 0.03 -0.04 3.22 3.78 2jrrA3 ARG 15 HD3 0.07 -0.08 -0.03 -0.04 3.22 3.13 2jrrA3 VAL 16 H 0.05 0.49 0.17 -0.55 8.24 8.40 2jrrA3 VAL 16 HA -0.07 0.14 0.87 -0.75 4.13 4.32 2jrrA3 VAL 16 HB -0.25 -0.04 -0.08 -0.04 2.12 1.72 2jrrA3 VAL 16 HG13 -0.28 0.01 -0.21 -0.04 0.97 0.45 2jrrA3 VAL 16 HG23 -0.01 -0.01 -0.41 -0.04 0.95 0.48 2jrrA3 ALA 17 H -0.66 0.16 0.13 -0.55 8.40 7.48 2jrrA3 ALA 17 HA -0.99 0.10 0.85 -0.75 4.34 3.55 2jrrA3 ALA 17 HB3 -1.56 0.01 0.10 -0.04 1.41 -0.08 2jrrA3 CYS 18 H -0.39 0.51 0.42 -0.55 8.50 8.49 2jrrA3 CYS 18 HA -0.28 0.21 0.85 -0.75 4.58 4.60 2jrrA3 CYS 18 HB2 -0.22 0.02 0.07 -0.04 2.97 2.80 2jrrA3 CYS 18 HB3 -0.22 -0.20 0.19 -0.04 2.97 2.70 2jrrA3 ASP 19 H -0.03 0.10 0.19 -0.55 8.40 8.11 2jrrA3 ASP 19 HA -0.22 -0.12 0.42 -0.75 4.63 3.96 2jrrA3 ASP 19 HB2 -0.16 0.25 -0.27 -0.04 2.71 2.49 2jrrA3 ASP 19 HB3 -0.40 -0.02 0.22 -0.04 2.70 2.46 2jrrA3 GLY 20 H -0.19 0.16 -0.70 -0.55 8.43 7.15 2jrrA3 GLY 20 HA2 -0.17 -0.10 0.14 -0.51 4.01 3.37 2jrrA3 GLY 20 HA3 -0.23 0.26 0.72 -0.51 4.01 4.25 2jrrA3 GLY 21 H -0.07 -0.23 -0.17 -0.55 8.43 7.41 2jrrA3 GLY 21 HA2 -0.08 0.16 0.23 -0.51 4.01 3.82 2jrrA3 GLY 21 HA3 -0.07 0.11 0.44 -0.51 4.01 3.98 2jrrA3 GLU 22 H -0.04 -0.23 0.02 -0.55 8.60 7.80 2jrrA3 GLU 22 HA -0.02 0.33 0.72 -0.75 4.29 4.57 2jrrA3 GLU 22 HB2 -0.01 -0.11 0.23 -0.04 2.09 2.16 2jrrA3 GLU 22 HB3 -0.01 0.12 0.03 -0.04 1.99 2.08 2jrrA3 GLU 22 HG2 -0.01 0.14 0.04 -0.04 2.34 2.47 2jrrA3 GLU 22 HG3 -0.02 -0.17 0.07 -0.04 2.34 2.18 2jrrA3 GLY 23 H -0.01 0.16 0.14 -0.55 8.43 8.17 2jrrA3 GLY 23 HA2 -0.00 0.12 0.35 -0.51 4.01 3.97 2jrrA3 GLY 23 HA3 -0.00 0.05 0.34 -0.51 4.01 3.89 2jrrA3 ALA 24 H -0.00 -0.02 -0.20 -0.55 8.40 7.63 2jrrA3 ALA 24 HA 0.00 0.27 0.78 -0.75 4.34 4.64 2jrrA3 ALA 24 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 2jrrA3 LEU 25 H -0.01 0.57 -0.60 -0.55 8.37 7.78 2jrrA3 LEU 25 HA -0.04 -0.09 0.07 -0.75 4.35 3.53 2jrrA3 LEU 25 HB2 -0.02 0.32 -0.23 -0.04 1.64 1.67 2jrrA3 LEU 25 HB3 -0.05 -0.01 -0.06 -0.04 1.64 1.48 2jrrA3 LEU 25 HG -0.01 -0.02 -0.32 -0.04 1.64 1.25 2jrrA3 LEU 25 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 2jrrA3 LEU 25 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.72 2jrrA3 GLY 26 H -0.01 -0.11 -0.50 -0.55 8.43 7.27 2jrrA3 GLY 26 HA2 0.04 -0.03 0.28 -0.51 4.01 3.79 2jrrA3 GLY 26 HA3 -0.08 0.00 0.65 -0.51 4.01 4.08 2jrrA3 HIS 27 H -0.26 0.42 0.34 -0.55 8.41 8.37 2jrrA3 HIS 27 HA -0.11 0.16 0.87 -0.75 4.63 4.79 2jrrA3 HIS 27 HB2 -0.17 -0.07 0.07 -0.04 3.26 3.05 2jrrA3 HIS 27 HB3 -0.28 -0.02 0.08 -0.04 3.20 2.93 2jrrA3 HIS 27 HD2 -0.48 -0.07 0.09 -0.04 6.97 6.46 2jrrA3 HIS 27 HE1 -0.04 -0.06 -0.03 -0.04 7.75 7.59 2jrrA3 PRO 28 HA 0.01 0.08 0.18 -0.51 4.44 4.21 2jrrA3 PRO 28 HB2 0.03 -0.08 0.03 -0.04 2.28 2.22 2jrrA3 PRO 28 HB3 0.02 0.03 0.03 -0.04 2.02 2.06 2jrrA3 PRO 28 HG2 0.00 0.00 0.03 -0.04 2.03 2.02 2jrrA3 PRO 28 HG3 0.00 0.04 0.07 -0.04 2.03 2.11 2jrrA3 PRO 28 HD2 -0.02 0.03 0.14 -0.04 3.68 3.79 2jrrA3 PRO 28 HD3 -0.00 0.18 0.17 -0.04 3.65 3.96 2jrrA3 ARG 29 H 0.02 -0.04 -0.21 -0.55 8.46 7.69 2jrrA3 ARG 29 HA -0.06 0.15 0.29 -0.75 4.34 3.97 2jrrA3 ARG 29 HB2 0.05 0.35 0.37 -0.04 1.90 2.64 2jrrA3 ARG 29 HB3 0.14 -0.11 0.10 -0.04 1.80 1.89 2jrrA3 ARG 29 HG2 0.20 -0.05 0.01 -0.04 1.67 1.79 2jrrA3 ARG 29 HG3 0.15 -0.07 -0.16 -0.04 1.67 1.54 2jrrA3 ARG 29 HD2 -0.18 0.06 -0.03 -0.04 3.22 3.03 2jrrA3 ARG 29 HD3 -0.04 0.08 0.03 -0.04 3.22 3.25 2jrrA3 VAL 30 H -0.11 0.38 0.11 -0.55 8.24 8.07 2jrrA3 VAL 30 HA 0.10 0.12 0.69 -0.75 4.13 4.29 2jrrA3 VAL 30 HB -0.06 0.03 0.01 -0.04 2.12 2.06 2jrrA3 VAL 30 HG13 0.08 -0.01 -0.15 -0.04 0.97 0.84 2jrrA3 VAL 30 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 2jrrA3 TRP 31 H 0.29 0.20 0.17 -0.55 7.97 8.08 2jrrA3 TRP 31 HA -0.06 0.12 0.97 -0.75 4.62 4.90 2jrrA3 TRP 31 HB2 -0.02 -0.01 0.14 -0.04 3.23 3.30 2jrrA3 TRP 31 HB3 -0.03 0.05 -0.07 -0.04 3.23 3.13 2jrrA3 TRP 31 HD1 -0.02 0.12 -0.14 -0.04 7.22 7.14 2jrrA3 TRP 31 HE1 -0.02 0.03 -0.09 -0.04 10.20 10.08 2jrrA3 TRP 31 HE3 -0.04 0.03 -0.30 -0.04 7.59 7.24 2jrrA3 TRP 31 HZ2 -0.02 0.02 -0.03 -0.04 7.44 7.37 2jrrA3 TRP 31 HZ3 -0.03 0.07 -0.11 -0.04 7.13 7.03 2jrrA3 TRP 31 HH2 -0.02 0.00 -0.01 -0.04 7.19 7.12 2jrrA3 LEU 32 H -0.05 0.56 0.34 -0.55 8.37 8.68 2jrrA3 LEU 32 HA 0.06 0.15 0.76 -0.75 4.35 4.56 2jrrA3 LEU 32 HB2 -0.12 0.07 0.09 -0.04 1.64 1.64 2jrrA3 LEU 32 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 2jrrA3 LEU 32 HG 0.04 0.04 -0.04 -0.04 1.64 1.64 2jrrA3 LEU 32 HD13 -0.03 -0.05 -0.29 -0.04 0.93 0.52 2jrrA3 LEU 32 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.75 2jrrA3 GLN 33 H 0.02 0.18 0.12 -0.55 8.47 8.25 2jrrA3 GLN 33 HA 0.03 0.21 0.86 -0.75 4.36 4.71 2jrrA3 GLN 33 HB2 0.04 0.05 -0.16 -0.04 2.15 2.04 2jrrA3 GLN 33 HB3 0.01 -0.03 0.07 -0.04 2.02 2.04 2jrrA3 GLN 33 HG2 0.00 -0.03 -0.09 -0.04 2.40 2.24 2jrrA3 GLN 33 HG3 -0.00 0.04 -0.40 -0.04 2.39 1.99 2jrrA3 GLN 33 HE21 0.00 0.08 -0.08 -0.04 6.97 6.93 2jrrA3 GLN 33 HE22 0.02 -0.10 -0.07 -0.04 7.69 7.49 2jrrA3 ILE 34 H 0.02 0.65 0.17 -0.55 8.25 8.54 2jrrA3 ILE 34 HA -0.01 0.12 0.42 -0.75 4.18 3.96 2jrrA3 ILE 34 HB 0.02 -0.12 0.10 -0.04 1.89 1.85 2jrrA3 ILE 34 HG12 0.09 -0.00 -0.07 -0.04 1.49 1.47 2jrrA3 ILE 34 HG13 0.03 0.16 0.07 -0.04 1.21 1.44 2jrrA3 ILE 34 HG23 0.02 -0.02 -0.45 -0.04 0.93 0.43 2jrrA3 ILE 34 HD13 0.09 -0.00 -0.19 -0.04 0.88 0.74 2jrrA3 PRO 35 HA -0.07 0.09 0.58 -0.51 4.44 4.52 2jrrA3 PRO 35 HB2 -0.17 -0.12 0.16 -0.04 2.28 2.11 2jrrA3 PRO 35 HB3 -0.12 0.11 0.16 -0.04 2.02 2.14 2jrrA3 PRO 35 HG2 -0.40 -0.14 0.31 -0.04 2.03 1.77 2jrrA3 PRO 35 HG3 -0.27 0.09 0.22 -0.04 2.03 2.02 2jrrA3 PRO 35 HD2 -0.17 0.19 0.12 -0.04 3.68 3.79 2jrrA3 PRO 35 HD3 -0.10 0.32 0.36 -0.04 3.65 4.18 2jrrA3 GLU 36 H -0.05 0.26 0.20 -0.55 8.60 8.46 2jrrA3 GLU 36 HA -0.03 0.07 0.21 -0.75 4.29 3.78 2jrrA3 GLU 36 HB2 -0.02 0.05 0.12 -0.04 2.09 2.20 2jrrA3 GLU 36 HB3 -0.03 -0.02 0.05 -0.04 1.99 1.96 2jrrA3 GLU 36 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.25 2jrrA3 GLU 36 HG3 -0.01 0.01 0.05 -0.04 2.34 2.36 2jrrA3 ASP 37 H -0.07 -0.02 -0.47 -0.55 8.40 7.29 2jrrA3 ASP 37 HA -0.04 0.10 0.50 -0.75 4.63 4.44 2jrrA3 ASP 37 HB2 -0.05 -0.01 0.07 -0.04 2.71 2.67 2jrrA3 ASP 37 HB3 -0.10 -0.05 0.05 -0.04 2.70 2.56 2jrrA3 THR 38 H -0.20 0.22 -0.05 -0.55 8.28 7.70 2jrrA3 THR 38 HA -0.14 0.14 0.61 -0.75 4.39 4.26 2jrrA3 THR 38 HB -1.14 0.01 0.06 -0.04 4.32 3.21 2jrrA3 THR 38 HG23 -0.44 -0.01 0.05 -0.04 1.22 0.78 2jrrA3 GLY 39 H -0.20 0.55 0.12 -0.55 8.43 8.36 2jrrA3 GLY 39 HA2 0.01 0.00 0.22 -0.51 4.01 3.74 2jrrA3 GLY 39 HA3 0.09 0.11 0.80 -0.51 4.01 4.50 2jrrA3 TRP 40 H -0.42 0.14 0.03 -0.55 7.97 7.17 2jrrA3 TRP 40 HA 0.06 0.30 0.84 -0.75 4.62 5.06 2jrrA3 TRP 40 HB2 0.04 -0.03 -0.20 -0.04 3.23 3.01 2jrrA3 TRP 40 HB3 0.03 0.06 -0.26 -0.04 3.23 3.02 2jrrA3 TRP 40 HD1 0.02 0.08 -0.31 -0.04 7.22 6.97 2jrrA3 TRP 40 HE1 0.02 0.05 -0.07 -0.04 10.20 10.16 2jrrA3 TRP 40 HE3 0.04 -0.06 -0.50 -0.04 7.59 7.04 2jrrA3 TRP 40 HZ2 0.02 0.02 -0.04 -0.04 7.44 7.40 2jrrA3 TRP 40 HZ3 0.03 -0.05 -0.05 -0.04 7.13 7.03 2jrrA3 TRP 40 HH2 0.02 0.01 -0.03 -0.04 7.19 7.15 2jrrA3 VAL 41 H 0.39 0.60 0.23 -0.55 8.24 8.91 2jrrA3 VAL 41 HA 0.24 0.11 0.69 -0.75 4.13 4.41 2jrrA3 VAL 41 HB 0.03 0.06 -0.07 -0.04 2.12 2.10 2jrrA3 VAL 41 HG13 0.11 -0.01 -0.05 -0.04 0.97 0.97 2jrrA3 VAL 41 HG23 0.07 0.01 -0.02 -0.04 0.95 0.97 2jrrA3 GLU 42 H 0.39 0.18 0.13 -0.55 8.60 8.76 2jrrA3 GLU 42 HA 0.25 0.15 1.09 -0.75 4.29 5.02 2jrrA3 GLU 42 HB2 0.11 0.08 -0.05 -0.04 2.09 2.18 2jrrA3 GLU 42 HB3 0.14 -0.02 -0.03 -0.04 1.99 2.03 2jrrA3 GLU 42 HG2 0.50 -0.07 0.04 -0.04 2.34 2.77 2jrrA3 GLU 42 HG3 0.20 0.05 -0.14 -0.04 2.34 2.41 2jrrA3 CYS 43 H 0.17 0.43 0.18 -0.55 8.50 8.73 2jrrA3 CYS 43 HA 0.17 0.10 0.44 -0.75 4.58 4.54 2jrrA3 CYS 43 HB2 0.20 -0.01 0.25 -0.04 2.97 3.37 2jrrA3 CYS 43 HB3 0.14 0.06 0.12 -0.04 2.97 3.25 2jrrA3 PRO 44 HA 0.04 0.16 0.46 -0.51 4.44 4.59 2jrrA3 PRO 44 HB2 -0.08 0.04 0.08 -0.04 2.28 2.28 2jrrA3 PRO 44 HB3 0.05 0.05 0.12 -0.04 2.02 2.20 2jrrA3 PRO 44 HG2 0.40 0.01 0.01 -0.04 2.03 2.40 2jrrA3 PRO 44 HG3 0.16 0.06 0.07 -0.04 2.03 2.28 2jrrA3 PRO 44 HD2 0.24 -0.04 0.22 -0.04 3.68 4.07 2jrrA3 PRO 44 HD3 0.15 0.24 0.24 -0.04 3.65 4.23 2jrrA3 TYR 45 H 0.29 -0.11 -0.40 -0.55 8.29 7.52 2jrrA3 TYR 45 HA 0.04 0.28 0.91 -0.75 4.56 5.04 2jrrA3 TYR 45 HB2 0.29 -0.14 0.18 -0.04 3.06 3.35 2jrrA3 TYR 45 HB3 0.06 0.07 0.09 -0.04 2.98 3.16 2jrrA3 TYR 45 HD2 -0.00 -0.04 -0.04 -0.04 7.15 7.03 2jrrA3 TYR 45 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78 2jrrA3 CYS 46 H 0.34 -0.04 0.13 -0.55 8.50 8.39 2jrrA3 CYS 46 HA 0.10 0.28 0.80 -0.75 4.58 5.00 2jrrA3 CYS 46 HB2 0.12 0.04 -0.24 -0.04 2.97 2.86 2jrrA3 CYS 46 HB3 0.17 -0.04 -0.02 -0.04 2.97 3.04 2jrrA3 ASP 47 H 0.16 -0.11 0.04 -0.55 8.40 7.94 2jrrA3 ASP 47 HA 0.04 0.20 0.50 -0.75 4.63 4.62 2jrrA3 ASP 47 HB2 0.11 -0.08 0.29 -0.04 2.71 2.99 2jrrA3 ASP 47 HB3 0.05 0.07 0.13 -0.04 2.70 2.91 2jrrA3 CYS 48 H 0.07 0.06 0.23 -0.55 8.50 8.32 2jrrA3 CYS 48 HA -0.06 0.25 0.78 -0.75 4.58 4.80 2jrrA3 CYS 48 HB2 -0.35 -0.07 -0.12 -0.04 2.97 2.38 2jrrA3 CYS 48 HB3 -0.23 0.10 -0.00 -0.04 2.97 2.80 2jrrA3 LYS 49 H -0.14 0.68 0.28 -0.55 8.42 8.68 2jrrA3 LYS 49 HA 0.13 0.11 1.06 -0.75 4.32 4.86 2jrrA3 LYS 49 HB2 -0.05 -0.03 0.02 -0.04 1.87 1.76 2jrrA3 LYS 49 HB3 -0.11 0.18 0.19 -0.04 1.79 2.01 2jrrA3 LYS 49 HG2 0.00 -0.02 -0.41 -0.04 1.46 1.00 2jrrA3 LYS 49 HG3 0.23 -0.08 -0.39 -0.04 1.46 1.19 2jrrA3 LYS 49 HD2 -1.09 -0.01 -0.19 -0.04 1.69 0.36 2jrrA3 LYS 49 HD3 -0.46 -0.01 -0.11 -0.04 1.68 1.06 2jrrA3 LYS 49 HE2 -0.26 0.06 -0.06 -0.04 2.99 2.69 2jrrA3 LYS 49 HE3 -0.38 -0.00 -0.12 -0.04 2.99 2.44 2jrrA3 TYR 50 H 0.38 0.77 0.29 -0.55 8.29 9.18 2jrrA3 TYR 50 HA 0.05 0.14 0.83 -0.75 4.56 4.82 2jrrA3 TYR 50 HB2 0.07 -0.01 0.20 -0.04 3.06 3.28 2jrrA3 TYR 50 HB3 0.04 0.05 -0.01 -0.04 2.98 3.02 2jrrA3 TYR 50 HD2 0.02 0.13 0.00 -0.04 7.15 7.27 2jrrA3 TYR 50 HE2 -0.03 -0.02 -0.02 -0.04 6.85 6.74 2jrrA3 VAL 51 H 0.09 0.50 0.26 -0.55 8.24 8.54 2jrrA3 VAL 51 HA 0.24 0.14 0.96 -0.75 4.13 4.72 2jrrA3 VAL 51 HB 0.06 -0.03 -0.07 -0.04 2.12 2.04 2jrrA3 VAL 51 HG13 0.13 0.06 -0.29 -0.04 0.97 0.82 2jrrA3 VAL 51 HG23 0.06 -0.01 -0.19 -0.04 0.95 0.77 2jrrA3 LEU 52 H 0.15 0.69 0.25 -0.55 8.37 8.91 2jrrA3 LEU 52 HA 0.08 0.08 0.45 -0.75 4.35 4.20 2jrrA3 LEU 52 HB2 0.07 -0.05 -0.12 -0.04 1.64 1.49 2jrrA3 LEU 52 HB3 0.07 -0.04 0.07 -0.04 1.64 1.69 2jrrA3 LEU 52 HG 0.05 0.16 -0.40 -0.04 1.64 1.41 2jrrA3 LEU 52 HD13 0.05 0.04 -0.45 -0.04 0.93 0.52 2jrrA3 LEU 52 HD23 0.03 -0.04 -0.16 -0.04 0.89 0.68 2jrrA3 LYS 53 H 0.06 0.69 0.29 -0.55 8.42 8.90 2jrrA3 LYS 53 HA 0.05 0.01 0.53 -0.75 4.32 4.17 2jrrA3 LYS 53 HB2 0.04 0.01 0.06 -0.04 1.87 1.95 2jrrA3 LYS 53 HB3 0.04 0.05 0.07 -0.04 1.79 1.91 2jrrA3 LYS 53 HG2 0.03 0.01 -0.09 -0.04 1.46 1.37 2jrrA3 LYS 53 HG3 0.04 -0.07 0.13 -0.04 1.46 1.52 2jrrA3 LYS 53 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 2jrrA3 LYS 53 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 2jrrA3 LYS 53 HE2 0.03 -0.00 0.01 -0.04 2.99 2.98 2jrrA3 LYS 53 HE3 0.03 -0.02 0.01 -0.04 2.99 2.96 2jrrA3 GLY 54 H 0.04 0.15 0.18 -0.55 8.43 8.26 2jrrA3 GLY 54 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 2jrrA3 GLY 54 HA3 0.03 0.12 0.65 -0.51 4.01 4.30 2jrrA3 SER 55 H 0.05 0.07 -0.15 -0.55 8.46 7.88 2jrrA3 SER 55 HA 0.03 0.23 0.80 -0.75 4.49 4.80 2jrrA3 SER 55 HB2 0.04 0.06 -0.17 -0.04 3.95 3.84 2jrrA3 SER 55 HB3 0.06 0.24 0.03 -0.04 3.93 4.22 2jrrA3 LYS 56 H 0.04 0.22 0.13 -0.55 8.42 8.25 2jrrA3 LYS 56 HA 0.03 0.10 0.38 -0.75 4.32 4.07 2jrrA3 LYS 56 HB2 0.05 0.09 0.09 -0.04 1.87 2.06 2jrrA3 LYS 56 HB3 0.04 0.03 0.07 -0.04 1.79 1.89 2jrrA3 LYS 56 HG2 0.02 -0.00 0.06 -0.04 1.46 1.49 2jrrA3 LYS 56 HG3 0.02 -0.06 0.11 -0.04 1.46 1.49 2jrrA3 LYS 56 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 2jrrA3 LYS 56 HD3 0.02 0.14 0.03 -0.04 1.68 1.83 2jrrA3 LYS 56 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 2jrrA3 LYS 56 HE3 0.02 -0.04 0.03 -0.04 2.99 2.95 2jrrA3 ALA 57 H 0.09 0.10 -0.20 -0.55 8.40 7.84 2jrrA3 ALA 57 HA 0.10 0.16 0.45 -0.75 4.34 4.29 2jrrA3 ALA 57 HB3 0.21 0.06 0.02 -0.04 1.41 1.66 2jrrA3 ASP 58 H 0.06 0.40 -0.69 -0.55 8.40 7.63 2jrrA3 ASP 58 HA 0.06 0.14 0.53 -0.75 4.63 4.60 2jrrA3 ASP 58 HB2 0.06 -0.06 0.15 -0.04 2.71 2.81 2jrrA3 ASP 58 HB3 0.05 0.23 0.10 -0.04 2.70 3.04 2jrrA3 ALA 59 H 0.06 0.24 -0.52 -0.55 8.40 7.64 2jrrA3 ALA 59 HA 0.10 0.10 0.73 -0.75 4.34 4.51 2jrrA3 ALA 59 HB3 0.11 0.02 0.03 -0.04 1.41 1.53 2jrrA3 LEU 60 H 0.07 0.20 -0.07 -0.55 8.37 8.01 2jrrA3 LEU 60 HA 0.07 0.19 0.51 -0.75 4.35 4.36 2jrrA3 LEU 60 HB2 0.03 -0.02 0.03 -0.04 1.64 1.63 2jrrA3 LEU 60 HB3 0.03 -0.01 0.14 -0.04 1.64 1.76 2jrrA3 LEU 60 HG 0.03 0.03 -0.06 -0.04 1.64 1.60 2jrrA3 LEU 60 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.78 2jrrA3 LEU 60 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.79 2jrrA3 GLU 61 H 0.15 0.06 -0.73 -0.55 8.60 7.53 2jrrA3 GLU 61 HA 0.08 0.11 0.58 -0.75 4.29 4.31 2jrrA3 GLU 61 HB2 0.04 0.06 -0.13 -0.04 2.09 2.02 2jrrA3 GLU 61 HB3 -0.03 -0.15 -0.11 -0.04 1.99 1.66 2jrrA3 GLU 61 HG2 0.02 0.07 -0.11 -0.04 2.34 2.28 2jrrA3 GLU 61 HG3 0.08 0.01 -0.08 -0.04 2.34 2.30 2jrrA3 HIS 62 H 0.17 0.10 0.11 -0.55 8.41 8.24 2jrrA3 HIS 62 HA 0.14 0.23 0.79 -0.75 4.63 5.04 2jrrA3 HIS 62 HB2 0.06 0.05 0.06 -0.04 3.26 3.39 2jrrA3 HIS 62 HB3 0.08 -0.03 0.09 -0.04 3.20 3.29 2jrrA3 HIS 62 HD2 0.08 0.00 -0.16 -0.04 6.97 6.84 2jrrA3 HIS 62 HE1 0.04 -0.01 0.01 -0.04 7.75 7.75 2jrrA3 HIS 63 H 0.15 0.01 -0.06 -0.55 8.41 7.97 2jrrA3 HIS 63 HA -0.13 0.04 0.30 -0.75 4.63 4.08 2jrrA3 HIS 63 HB2 -0.02 0.22 0.05 -0.04 3.26 3.47 2jrrA3 HIS 63 HB3 0.12 -0.04 -0.00 -0.04 3.20 3.23 2jrrA3 HIS 63 HD2 0.01 0.03 0.00 -0.04 6.97 6.96 2jrrA3 HIS 63 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.67 2jrrA3 HIS 64 H -0.48 0.09 -0.12 -0.55 8.41 7.35 2jrrA3 HIS 64 HA -0.18 0.18 0.52 -0.75 4.63 4.40 2jrrA3 HIS 64 HB2 -0.04 0.10 -0.11 -0.04 3.26 3.17 2jrrA3 HIS 64 HB3 -0.10 -0.15 0.07 -0.04 3.20 2.99 2jrrA3 HIS 64 HD2 0.01 -0.01 -0.03 -0.04 6.97 6.89 2jrrA3 HIS 64 HE1 0.00 0.01 -0.00 -0.04 7.75 7.71 2jrrA3 HIS 65 H 0.02 0.16 0.01 -0.55 8.41 8.05 2jrrA3 HIS 65 HA -0.17 0.23 0.97 -0.75 4.63 4.90 2jrrA3 HIS 65 HB2 -0.15 0.04 -0.05 -0.04 3.26 3.07 2jrrA3 HIS 65 HB3 0.03 -0.00 0.16 -0.04 3.20 3.36 2jrrA3 HIS 65 HD2 -0.09 0.00 0.01 -0.04 6.97 6.85 2jrrA3 HIS 65 HE1 -0.03 -0.01 -0.06 -0.04 7.75 7.60 2jrrA3 HIS 66 H -0.22 0.18 -0.11 -0.55 8.41 7.72 2jrrA3 HIS 66 HA -0.07 0.21 0.77 -0.75 4.63 4.79 2jrrA3 HIS 66 HB2 -0.08 -0.01 -0.00 -0.04 3.26 3.14 2jrrA3 HIS 66 HB3 -0.04 0.06 0.05 -0.04 3.20 3.22 2jrrA3 HIS 66 HD2 0.01 0.06 -0.08 -0.04 6.97 6.91 2jrrA3 HIS 66 HE1 -0.03 0.23 -0.32 -0.04 7.75 7.59 2jrrA3 HIS 67 H -0.22 0.04 -0.15 -0.55 8.41 7.53 2jrrA3 HIS 67 HA -0.13 0.28 0.66 -0.75 4.63 4.68 2jrrA3 HIS 67 HB2 -0.09 0.02 -0.05 -0.04 3.26 3.10 2jrrA3 HIS 67 HB3 -0.15 -0.00 0.05 -0.04 3.20 3.05 2jrrA3 HIS 67 HD2 -0.04 0.04 0.02 -0.04 6.97 6.95 2jrrA3 HIS 67 HE1 -0.01 -0.00 0.00 -0.04 7.75 7.69