============================================================================= 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 12.203 11.089 3.616 -99.200 -91.000 TRP 31 1.040 13.099 -1.147 3.282 -99.200 -91.000 TRP6 31 1.020 13.027 -2.796 1.595 -99.200 -91.000 TRP 40 1.040 -6.245 2.937 3.020 -99.200 -91.000 TRP6 40 1.020 -5.508 4.744 4.346 -99.200 -91.000 TYR 45 0.840 10.510 10.567 7.912 -99.200 -91.000 TYR 50 0.840 4.149 4.133 -1.506 -99.200 -91.000 HIS 62 0.900 -12.235 9.329 -13.304 -99.200 -91.000 HIS 63 0.900 -16.124 6.704 -18.474 -99.200 -91.000 HIS 64 0.900 -10.987 5.964 -19.593 -99.200 -91.000 HIS 65 0.900 -10.047 -1.215 -12.173 -99.200 -91.000 HIS 66 0.900 -5.233 4.482 -15.272 -99.200 -91.000 HIS 67 0.900 0.829 0.973 -12.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrrA15 MET 1 HA -0.02 -0.08 0.21 -0.75 4.52 3.87 2jrrA15 MET 1 HB2 -0.02 -0.01 0.03 -0.04 2.15 2.12 2jrrA15 MET 1 HB3 -0.02 -0.02 0.03 -0.04 2.03 1.98 2jrrA15 MET 1 HG2 -0.03 0.01 -0.04 -0.04 2.63 2.53 2jrrA15 MET 1 HG3 -0.02 -0.01 -0.06 -0.04 2.56 2.42 2jrrA15 MET 1 HE3 -0.04 0.01 -0.18 -0.04 2.10 1.85 2jrrA15 THR 2 H -0.03 0.17 0.10 -0.55 8.28 7.98 2jrrA15 THR 2 HA -0.03 0.18 0.83 -0.75 4.39 4.62 2jrrA15 THR 2 HB -0.03 -0.14 0.09 -0.04 4.32 4.19 2jrrA15 THR 2 HG23 -0.02 0.03 -0.13 -0.04 1.22 1.06 2jrrA15 ILE 3 H -0.04 0.19 0.10 -0.55 8.25 7.95 2jrrA15 ILE 3 HA -0.06 0.15 0.59 -0.75 4.18 4.10 2jrrA15 ILE 3 HB -0.05 0.02 -0.02 -0.04 1.89 1.80 2jrrA15 ILE 3 HG12 -0.05 0.04 -0.03 -0.04 1.49 1.40 2jrrA15 ILE 3 HG13 -0.05 -0.02 0.01 -0.04 1.21 1.11 2jrrA15 ILE 3 HG23 -0.07 -0.00 -0.06 -0.04 0.93 0.75 2jrrA15 ILE 3 HD13 -0.06 0.01 -0.02 -0.04 0.88 0.77 2jrrA15 GLN 4 H -0.04 -0.00 -0.20 -0.55 8.47 7.68 2jrrA15 GLN 4 HA -0.04 0.02 0.26 -0.75 4.36 3.84 2jrrA15 GLN 4 HB2 -0.07 0.14 0.12 -0.04 2.15 2.30 2jrrA15 GLN 4 HB3 -0.04 0.01 -0.01 -0.04 2.02 1.94 2jrrA15 GLN 4 HG2 -0.03 -0.02 -0.08 -0.04 2.40 2.23 2jrrA15 GLN 4 HG3 -0.04 0.05 -0.41 -0.04 2.39 1.95 2jrrA15 GLN 4 HE21 -0.02 0.00 -0.04 -0.04 6.97 6.87 2jrrA15 GLN 4 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.56 2jrrA15 ALA 5 H -0.08 0.32 0.26 -0.55 8.40 8.35 2jrrA15 ALA 5 HA -0.09 0.04 0.27 -0.75 4.34 3.80 2jrrA15 ALA 5 HB3 -0.07 0.02 -0.09 -0.04 1.41 1.22 2jrrA15 PRO 6 HA -0.03 0.09 0.37 -0.51 4.44 4.36 2jrrA15 PRO 6 HB2 -0.03 -0.04 0.04 -0.04 2.28 2.20 2jrrA15 PRO 6 HB3 -0.02 0.07 -0.02 -0.04 2.02 2.01 2jrrA15 PRO 6 HG2 -0.01 0.04 -0.04 -0.04 2.03 1.98 2jrrA15 PRO 6 HG3 -0.02 0.04 -0.08 -0.04 2.03 1.94 2jrrA15 PRO 6 HD2 -0.05 0.09 0.02 -0.04 3.68 3.69 2jrrA15 PRO 6 HD3 -0.05 0.03 0.01 -0.04 3.65 3.60 2jrrA15 GLU 7 H -0.05 0.44 0.32 -0.55 8.60 8.77 2jrrA15 GLU 7 HA -0.05 -0.02 0.42 -0.75 4.29 3.89 2jrrA15 GLU 7 HB2 -0.05 0.01 -0.05 -0.04 2.09 1.96 2jrrA15 GLU 7 HB3 -0.10 0.01 0.33 -0.04 1.99 2.20 2jrrA15 GLU 7 HG2 -0.03 -0.02 0.07 -0.04 2.34 2.32 2jrrA15 GLU 7 HG3 -0.03 0.02 0.03 -0.04 2.34 2.31 2jrrA15 THR 8 H -0.06 0.12 0.10 -0.55 8.28 7.89 2jrrA15 THR 8 HA -0.10 0.37 0.68 -0.75 4.39 4.58 2jrrA15 THR 8 HB -0.06 -0.02 0.12 -0.04 4.32 4.32 2jrrA15 THR 8 HG23 -0.06 -0.01 -0.17 -0.04 1.22 0.93 2jrrA15 LYS 9 H -0.08 0.63 0.38 -0.55 8.42 8.80 2jrrA15 LYS 9 HA -0.05 0.17 0.97 -0.75 4.32 4.65 2jrrA15 LYS 9 HB2 0.09 0.03 0.12 -0.04 1.87 2.07 2jrrA15 LYS 9 HB3 0.14 -0.03 -0.00 -0.04 1.79 1.86 2jrrA15 LYS 9 HG2 0.02 0.02 -0.02 -0.04 1.46 1.44 2jrrA15 LYS 9 HG3 -0.02 0.02 -0.31 -0.04 1.46 1.11 2jrrA15 LYS 9 HD2 0.19 0.01 -0.08 -0.04 1.69 1.76 2jrrA15 LYS 9 HD3 0.19 -0.03 -0.04 -0.04 1.68 1.76 2jrrA15 LYS 9 HE2 0.10 -0.01 -0.04 -0.04 2.99 3.00 2jrrA15 LYS 9 HE3 0.08 -0.01 -0.03 -0.04 2.99 2.98 2jrrA15 ILE 10 H -0.10 0.26 0.06 -0.55 8.25 7.92 2jrrA15 ILE 10 HA 0.03 0.22 0.74 -0.75 4.18 4.41 2jrrA15 ILE 10 HB -0.10 0.07 0.25 -0.04 1.89 2.07 2jrrA15 ILE 10 HG12 -0.05 -0.04 -0.06 -0.04 1.49 1.31 2jrrA15 ILE 10 HG13 -0.09 0.00 0.02 -0.04 1.21 1.10 2jrrA15 ILE 10 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.75 2jrrA15 ILE 10 HD13 -0.11 0.02 0.07 -0.04 0.88 0.82 2jrrA15 VAL 11 H 0.09 0.65 0.28 -0.55 8.24 8.71 2jrrA15 VAL 11 HA 0.09 0.06 0.61 -0.75 4.13 4.14 2jrrA15 VAL 11 HB 0.07 0.19 0.04 -0.04 2.12 2.38 2jrrA15 VAL 11 HG13 0.05 -0.10 0.04 -0.04 0.97 0.92 2jrrA15 VAL 11 HG23 0.14 0.06 -0.08 -0.04 0.95 1.03 2jrrA15 ASP 12 H 0.08 0.11 0.20 -0.55 8.40 8.25 2jrrA15 ASP 12 HA 0.06 0.21 0.43 -0.75 4.63 4.58 2jrrA15 ASP 12 HB2 0.05 -0.04 0.09 -0.04 2.71 2.77 2jrrA15 ASP 12 HB3 0.05 0.04 0.09 -0.04 2.70 2.83 2jrrA15 LYS 13 H 0.04 0.00 -0.16 -0.55 8.42 7.75 2jrrA15 LYS 13 HA 0.03 0.20 0.90 -0.75 4.32 4.70 2jrrA15 LYS 13 HB2 0.02 -0.05 0.00 -0.04 1.87 1.81 2jrrA15 LYS 13 HB3 0.03 0.03 -0.02 -0.04 1.79 1.78 2jrrA15 LYS 13 HG2 0.02 -0.09 0.00 -0.04 1.46 1.35 2jrrA15 LYS 13 HG3 -0.01 0.04 -0.25 -0.04 1.46 1.20 2jrrA15 LYS 13 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.60 2jrrA15 LYS 13 HD3 0.02 0.11 -0.06 -0.04 1.68 1.70 2jrrA15 LYS 13 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 2jrrA15 LYS 13 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2jrrA15 SER 14 H 0.02 0.12 0.11 -0.55 8.46 8.16 2jrrA15 SER 14 HA 0.02 0.16 0.44 -0.75 4.49 4.35 2jrrA15 SER 14 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 2jrrA15 SER 14 HB3 0.02 0.06 0.06 -0.04 3.93 4.03 2jrrA15 ARG 15 H 0.03 0.01 0.00 -0.55 8.46 7.96 2jrrA15 ARG 15 HA 0.05 0.33 0.60 -0.75 4.34 4.57 2jrrA15 ARG 15 HB2 0.11 -0.03 0.16 -0.04 1.90 2.10 2jrrA15 ARG 15 HB3 0.24 0.03 -0.02 -0.04 1.80 2.01 2jrrA15 ARG 15 HG2 0.08 0.04 -0.06 -0.04 1.67 1.69 2jrrA15 ARG 15 HG3 0.05 -0.10 0.04 -0.04 1.67 1.62 2jrrA15 ARG 15 HD2 0.06 -0.01 0.02 -0.04 3.22 3.25 2jrrA15 ARG 15 HD3 0.07 0.03 -0.03 -0.04 3.22 3.25 2jrrA15 VAL 16 H -0.11 0.73 0.37 -0.55 8.24 8.67 2jrrA15 VAL 16 HA -0.21 0.09 0.88 -0.75 4.13 4.14 2jrrA15 VAL 16 HB -0.76 -0.02 0.10 -0.04 2.12 1.40 2jrrA15 VAL 16 HG13 -0.47 0.01 -0.11 -0.04 0.97 0.36 2jrrA15 VAL 16 HG23 -0.20 0.02 -0.24 -0.04 0.95 0.48 2jrrA15 ALA 17 H -0.45 0.14 0.14 -0.55 8.40 7.69 2jrrA15 ALA 17 HA -0.52 0.26 0.98 -0.75 4.34 4.31 2jrrA15 ALA 17 HB3 -1.67 -0.01 -0.03 -0.04 1.41 -0.33 2jrrA15 CYS 18 H -0.28 0.63 0.30 -0.55 8.50 8.60 2jrrA15 CYS 18 HA -0.10 0.09 0.68 -0.75 4.58 4.49 2jrrA15 CYS 18 HB2 0.05 0.11 -0.16 -0.04 2.97 2.92 2jrrA15 CYS 18 HB3 0.07 -0.03 0.03 -0.04 2.97 2.99 2jrrA15 ASP 19 H -0.04 0.15 0.16 -0.55 8.40 8.12 2jrrA15 ASP 19 HA 0.01 0.13 1.01 -0.75 4.63 5.03 2jrrA15 ASP 19 HB2 -0.03 0.07 0.04 -0.04 2.71 2.76 2jrrA15 ASP 19 HB3 -0.03 0.01 0.08 -0.04 2.70 2.72 2jrrA15 GLY 20 H -0.03 0.17 0.19 -0.55 8.43 8.21 2jrrA15 GLY 20 HA2 -0.11 0.02 0.28 -0.51 4.01 3.70 2jrrA15 GLY 20 HA3 -0.24 0.17 0.73 -0.51 4.01 4.16 2jrrA15 GLY 21 H -0.16 0.28 -0.12 -0.55 8.43 7.88 2jrrA15 GLY 21 HA2 -0.04 0.20 0.85 -0.51 4.01 4.52 2jrrA15 GLY 21 HA3 -0.05 -0.02 0.34 -0.51 4.01 3.77 2jrrA15 GLU 22 H -0.06 0.11 0.12 -0.55 8.60 8.22 2jrrA15 GLU 22 HA -0.03 0.17 0.54 -0.75 4.29 4.21 2jrrA15 GLU 22 HB2 -0.04 -0.06 0.08 -0.04 2.09 2.03 2jrrA15 GLU 22 HB3 -0.03 -0.01 0.13 -0.04 1.99 2.04 2jrrA15 GLU 22 HG2 -0.03 -0.01 0.09 -0.04 2.34 2.35 2jrrA15 GLU 22 HG3 -0.02 0.06 0.05 -0.04 2.34 2.38 2jrrA15 GLY 23 H -0.03 0.17 0.15 -0.55 8.43 8.18 2jrrA15 GLY 23 HA2 -0.04 0.13 0.34 -0.51 4.01 3.93 2jrrA15 GLY 23 HA3 -0.03 0.06 0.33 -0.51 4.01 3.86 2jrrA15 ALA 24 H -0.03 0.03 -0.21 -0.55 8.40 7.64 2jrrA15 ALA 24 HA -0.03 0.16 0.51 -0.75 4.34 4.23 2jrrA15 ALA 24 HB3 -0.02 0.01 0.04 -0.04 1.41 1.39 2jrrA15 LEU 25 H -0.08 0.10 -0.48 -0.55 8.37 7.38 2jrrA15 LEU 25 HA -0.14 0.19 0.54 -0.75 4.35 4.18 2jrrA15 LEU 25 HB2 -0.11 -0.17 0.14 -0.04 1.64 1.45 2jrrA15 LEU 25 HB3 -0.17 0.01 0.18 -0.04 1.64 1.62 2jrrA15 LEU 25 HG -0.05 -0.09 -0.04 -0.04 1.64 1.41 2jrrA15 LEU 25 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.88 2jrrA15 LEU 25 HD23 -0.02 0.05 -0.11 -0.04 0.89 0.77 2jrrA15 GLY 26 H -0.12 0.23 -0.73 -0.55 8.43 7.27 2jrrA15 GLY 26 HA2 -0.19 -0.07 0.45 -0.51 4.01 3.68 2jrrA15 GLY 26 HA3 -0.10 0.05 0.21 -0.51 4.01 3.66 2jrrA15 HIS 27 H -0.32 0.39 0.44 -0.55 8.41 8.38 2jrrA15 HIS 27 HA -0.16 0.10 0.58 -0.75 4.63 4.41 2jrrA15 HIS 27 HB2 -0.05 0.11 0.16 -0.04 3.26 3.43 2jrrA15 HIS 27 HB3 -0.15 -0.04 0.05 -0.04 3.20 3.02 2jrrA15 HIS 27 HD2 -0.44 0.06 -0.12 -0.04 6.97 6.43 2jrrA15 HIS 27 HE1 0.02 -0.11 -0.03 -0.04 7.75 7.58 2jrrA15 PRO 28 HA 0.05 0.08 0.33 -0.51 4.44 4.39 2jrrA15 PRO 28 HB2 0.08 0.03 0.20 -0.04 2.28 2.55 2jrrA15 PRO 28 HB3 0.05 0.01 0.14 -0.04 2.02 2.18 2jrrA15 PRO 28 HG2 0.05 0.01 0.08 -0.04 2.03 2.13 2jrrA15 PRO 28 HG3 0.03 0.07 0.09 -0.04 2.03 2.17 2jrrA15 PRO 28 HD2 0.04 0.07 0.07 -0.04 3.68 3.82 2jrrA15 PRO 28 HD3 0.00 0.15 0.24 -0.04 3.65 4.00 2jrrA15 ARG 29 H 0.07 0.64 -0.21 -0.55 8.46 8.41 2jrrA15 ARG 29 HA 0.03 0.10 0.41 -0.75 4.34 4.13 2jrrA15 ARG 29 HB2 0.11 -0.04 -0.17 -0.04 1.90 1.76 2jrrA15 ARG 29 HB3 0.22 0.13 0.21 -0.04 1.80 2.32 2jrrA15 ARG 29 HG2 0.36 -0.02 -0.06 -0.04 1.67 1.90 2jrrA15 ARG 29 HG3 0.15 -0.03 -0.21 -0.04 1.67 1.55 2jrrA15 ARG 29 HD2 -0.14 -0.06 -0.15 -0.04 3.22 2.83 2jrrA15 ARG 29 HD3 -0.05 0.07 -0.16 -0.04 3.22 3.04 2jrrA15 VAL 30 H 0.05 0.58 0.24 -0.55 8.24 8.57 2jrrA15 VAL 30 HA 0.20 0.18 0.83 -0.75 4.13 4.58 2jrrA15 VAL 30 HB 0.13 0.01 -0.02 -0.04 2.12 2.19 2jrrA15 VAL 30 HG13 0.21 -0.00 -0.11 -0.04 0.97 1.02 2jrrA15 VAL 30 HG23 0.10 0.02 0.10 -0.04 0.95 1.13 2jrrA15 TRP 31 H 0.37 0.23 0.12 -0.55 7.97 8.15 2jrrA15 TRP 31 HA -0.01 0.12 0.83 -0.75 4.62 4.81 2jrrA15 TRP 31 HB2 -0.00 0.01 0.11 -0.04 3.23 3.31 2jrrA15 TRP 31 HB3 -0.01 0.00 -0.13 -0.04 3.23 3.05 2jrrA15 TRP 31 HD1 0.02 0.17 -0.21 -0.04 7.22 7.16 2jrrA15 TRP 31 HE1 0.01 0.03 -0.11 -0.04 10.20 10.09 2jrrA15 TRP 31 HE3 -0.02 0.00 -0.19 -0.04 7.59 7.34 2jrrA15 TRP 31 HZ2 0.00 0.01 -0.06 -0.04 7.44 7.35 2jrrA15 TRP 31 HZ3 -0.01 0.02 -0.06 -0.04 7.13 7.03 2jrrA15 TRP 31 HH2 -0.00 -0.00 -0.04 -0.04 7.19 7.10 2jrrA15 LEU 32 H -0.02 0.68 0.15 -0.55 8.37 8.63 2jrrA15 LEU 32 HA 0.07 0.09 0.73 -0.75 4.35 4.49 2jrrA15 LEU 32 HB2 -0.11 0.14 0.16 -0.04 1.64 1.78 2jrrA15 LEU 32 HB3 0.05 -0.02 -0.10 -0.04 1.64 1.54 2jrrA15 LEU 32 HG 0.08 0.01 -0.14 -0.04 1.64 1.55 2jrrA15 LEU 32 HD13 0.05 -0.05 -0.19 -0.04 0.93 0.70 2jrrA15 LEU 32 HD23 0.27 -0.02 -0.17 -0.04 0.89 0.92 2jrrA15 GLN 33 H 0.04 0.20 0.11 -0.55 8.47 8.27 2jrrA15 GLN 33 HA 0.03 0.10 0.67 -0.75 4.36 4.41 2jrrA15 GLN 33 HB2 0.04 0.01 -0.05 -0.04 2.15 2.10 2jrrA15 GLN 33 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 2jrrA15 GLN 33 HG2 -0.00 -0.01 -0.07 -0.04 2.40 2.27 2jrrA15 GLN 33 HG3 -0.01 0.01 -0.43 -0.04 2.39 1.92 2jrrA15 GLN 33 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.88 2jrrA15 GLN 33 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 2jrrA15 ILE 34 H 0.01 0.36 -0.04 -0.55 8.25 8.03 2jrrA15 ILE 34 HA -0.01 0.14 0.37 -0.75 4.18 3.92 2jrrA15 ILE 34 HB 0.02 -0.13 0.04 -0.04 1.89 1.78 2jrrA15 ILE 34 HG12 0.11 -0.00 -0.10 -0.04 1.49 1.46 2jrrA15 ILE 34 HG13 0.02 0.23 0.05 -0.04 1.21 1.48 2jrrA15 ILE 34 HG23 0.04 -0.03 -0.49 -0.04 0.93 0.42 2jrrA15 ILE 34 HD13 0.10 -0.01 -0.24 -0.04 0.88 0.68 2jrrA15 PRO 35 HA -0.05 0.09 0.55 -0.51 4.44 4.51 2jrrA15 PRO 35 HB2 -0.13 -0.12 0.17 -0.04 2.28 2.17 2jrrA15 PRO 35 HB3 -0.10 0.11 0.15 -0.04 2.02 2.13 2jrrA15 PRO 35 HG2 -0.32 -0.10 0.28 -0.04 2.03 1.85 2jrrA15 PRO 35 HG3 -0.25 0.08 0.20 -0.04 2.03 2.02 2jrrA15 PRO 35 HD2 -0.17 0.25 0.09 -0.04 3.68 3.81 2jrrA15 PRO 35 HD3 -0.12 0.29 0.32 -0.04 3.65 4.10 2jrrA15 GLU 36 H -0.02 0.31 0.20 -0.55 8.60 8.54 2jrrA15 GLU 36 HA 0.00 0.05 0.30 -0.75 4.29 3.88 2jrrA15 GLU 36 HB2 0.01 0.05 0.05 -0.04 2.09 2.15 2jrrA15 GLU 36 HB3 0.00 0.05 0.11 -0.04 1.99 2.12 2jrrA15 GLU 36 HG2 -0.01 0.05 -0.19 -0.04 2.34 2.16 2jrrA15 GLU 36 HG3 -0.00 0.05 -0.01 -0.04 2.34 2.34 2jrrA15 ASP 37 H -0.04 -0.00 -0.47 -0.55 8.40 7.34 2jrrA15 ASP 37 HA -0.01 0.07 0.39 -0.75 4.63 4.33 2jrrA15 ASP 37 HB2 -0.03 -0.02 0.07 -0.04 2.71 2.68 2jrrA15 ASP 37 HB3 -0.07 -0.03 0.04 -0.04 2.70 2.60 2jrrA15 THR 38 H -0.10 0.29 -0.08 -0.55 8.28 7.84 2jrrA15 THR 38 HA 0.03 0.21 0.85 -0.75 4.39 4.73 2jrrA15 THR 38 HB -0.17 -0.03 0.03 -0.04 4.32 4.11 2jrrA15 THR 38 HG23 -0.70 -0.05 0.10 -0.04 1.22 0.53 2jrrA15 GLY 39 H -0.06 0.56 0.13 -0.55 8.43 8.51 2jrrA15 GLY 39 HA2 0.07 -0.01 0.24 -0.51 4.01 3.80 2jrrA15 GLY 39 HA3 0.17 0.07 0.68 -0.51 4.01 4.41 2jrrA15 TRP 40 H -0.22 0.18 0.02 -0.55 7.97 7.41 2jrrA15 TRP 40 HA 0.04 0.21 0.85 -0.75 4.62 4.97 2jrrA15 TRP 40 HB2 0.02 0.05 -0.02 -0.04 3.23 3.24 2jrrA15 TRP 40 HB3 0.01 0.02 -0.22 -0.04 3.23 3.00 2jrrA15 TRP 40 HD1 0.01 0.12 -0.35 -0.04 7.22 6.95 2jrrA15 TRP 40 HE1 0.00 0.04 -0.08 -0.04 10.20 10.12 2jrrA15 TRP 40 HE3 0.01 0.06 -0.36 -0.04 7.59 7.26 2jrrA15 TRP 40 HZ2 -0.00 0.01 -0.05 -0.04 7.44 7.35 2jrrA15 TRP 40 HZ3 -0.00 -0.01 -0.16 -0.04 7.13 6.92 2jrrA15 TRP 40 HH2 -0.00 0.00 -0.07 -0.04 7.19 7.08 2jrrA15 VAL 41 H 0.35 0.72 0.35 -0.55 8.24 9.10 2jrrA15 VAL 41 HA -0.11 0.12 0.56 -0.75 4.13 3.94 2jrrA15 VAL 41 HB -0.01 -0.00 -0.13 -0.04 2.12 1.93 2jrrA15 VAL 41 HG13 0.20 0.00 -0.21 -0.04 0.97 0.92 2jrrA15 VAL 41 HG23 -0.01 0.02 0.08 -0.04 0.95 0.99 2jrrA15 GLU 42 H 0.10 0.25 0.18 -0.55 8.60 8.59 2jrrA15 GLU 42 HA 0.13 0.16 0.88 -0.75 4.29 4.71 2jrrA15 GLU 42 HB2 0.10 0.08 0.02 -0.04 2.09 2.25 2jrrA15 GLU 42 HB3 0.20 0.01 -0.02 -0.04 1.99 2.15 2jrrA15 GLU 42 HG2 0.31 -0.11 -0.07 -0.04 2.34 2.43 2jrrA15 GLU 42 HG3 0.13 0.06 -0.10 -0.04 2.34 2.39 2jrrA15 CYS 43 H 0.06 0.48 0.23 -0.55 8.50 8.72 2jrrA15 CYS 43 HA 0.09 0.09 0.34 -0.75 4.58 4.35 2jrrA15 CYS 43 HB2 0.11 -0.13 0.11 -0.04 2.97 3.02 2jrrA15 CYS 43 HB3 0.13 0.06 0.22 -0.04 2.97 3.33 2jrrA15 PRO 44 HA -0.11 0.14 0.44 -0.51 4.44 4.40 2jrrA15 PRO 44 HB2 -0.61 0.01 -0.00 -0.04 2.28 1.64 2jrrA15 PRO 44 HB3 -0.23 0.05 0.12 -0.04 2.02 1.92 2jrrA15 PRO 44 HG2 -0.14 0.03 0.08 -0.04 2.03 1.96 2jrrA15 PRO 44 HG3 -0.08 0.09 0.10 -0.04 2.03 2.11 2jrrA15 PRO 44 HD2 -0.03 -0.00 0.20 -0.04 3.68 3.81 2jrrA15 PRO 44 HD3 0.02 0.17 0.23 -0.04 3.65 4.03 2jrrA15 TYR 45 H -0.05 -0.05 -0.21 -0.55 8.29 7.42 2jrrA15 TYR 45 HA -0.04 0.23 0.71 -0.75 4.56 4.70 2jrrA15 TYR 45 HB2 -0.30 -0.20 0.17 -0.04 3.06 2.68 2jrrA15 TYR 45 HB3 -0.12 0.08 0.02 -0.04 2.98 2.92 2jrrA15 TYR 45 HD2 -0.23 -0.01 0.00 -0.04 7.15 6.88 2jrrA15 TYR 45 HE2 -0.08 0.01 -0.03 -0.04 6.85 6.72 2jrrA15 CYS 46 H 0.20 -0.10 0.10 -0.55 8.50 8.15 2jrrA15 CYS 46 HA 0.07 0.17 0.35 -0.75 4.58 4.42 2jrrA15 CYS 46 HB2 0.11 0.17 -0.23 -0.04 2.97 2.97 2jrrA15 CYS 46 HB3 0.14 -0.05 -0.09 -0.04 2.97 2.93 2jrrA15 ASP 47 H 0.14 -0.13 0.09 -0.55 8.40 7.95 2jrrA15 ASP 47 HA 0.12 0.08 0.30 -0.75 4.63 4.38 2jrrA15 ASP 47 HB2 0.15 -0.09 0.23 -0.04 2.71 2.96 2jrrA15 ASP 47 HB3 0.16 0.07 0.04 -0.04 2.70 2.92 2jrrA15 CYS 48 H 0.01 0.04 0.17 -0.55 8.50 8.17 2jrrA15 CYS 48 HA -0.13 0.38 0.67 -0.75 4.58 4.75 2jrrA15 CYS 48 HB2 -0.63 -0.13 -0.12 -0.04 2.97 2.04 2jrrA15 CYS 48 HB3 -0.46 0.18 0.13 -0.04 2.97 2.78 2jrrA15 LYS 49 H -0.25 0.94 0.37 -0.55 8.42 8.92 2jrrA15 LYS 49 HA -0.06 0.06 1.09 -0.75 4.32 4.65 2jrrA15 LYS 49 HB2 -0.05 -0.01 -0.03 -0.04 1.87 1.74 2jrrA15 LYS 49 HB3 -0.09 -0.04 -0.12 -0.04 1.79 1.49 2jrrA15 LYS 49 HG2 0.05 0.01 -0.23 -0.04 1.46 1.25 2jrrA15 LYS 49 HG3 0.10 -0.01 -0.05 -0.04 1.46 1.46 2jrrA15 LYS 49 HD2 -0.10 -0.04 -0.06 -0.04 1.69 1.45 2jrrA15 LYS 49 HD3 -0.12 -0.05 -0.14 -0.04 1.68 1.33 2jrrA15 LYS 49 HE2 -0.38 0.00 -0.06 -0.04 2.99 2.51 2jrrA15 LYS 49 HE3 -0.38 0.01 -0.14 -0.04 2.99 2.43 2jrrA15 TYR 50 H 0.15 0.69 0.28 -0.55 8.29 8.86 2jrrA15 TYR 50 HA 0.05 0.15 0.89 -0.75 4.56 4.89 2jrrA15 TYR 50 HB2 0.07 -0.07 0.10 -0.04 3.06 3.12 2jrrA15 TYR 50 HB3 0.05 0.08 0.01 -0.04 2.98 3.08 2jrrA15 TYR 50 HD2 0.03 0.01 -0.09 -0.04 7.15 7.07 2jrrA15 TYR 50 HE2 0.01 -0.04 -0.10 -0.04 6.85 6.68 2jrrA15 VAL 51 H 0.12 0.46 0.27 -0.55 8.24 8.54 2jrrA15 VAL 51 HA 0.22 0.12 0.96 -0.75 4.13 4.68 2jrrA15 VAL 51 HB 0.03 -0.08 -0.04 -0.04 2.12 1.99 2jrrA15 VAL 51 HG13 0.06 0.02 -0.23 -0.04 0.97 0.78 2jrrA15 VAL 51 HG23 0.01 0.00 -0.13 -0.04 0.95 0.79 2jrrA15 LEU 52 H 0.15 0.73 0.28 -0.55 8.37 8.99 2jrrA15 LEU 52 HA 0.08 0.29 0.59 -0.75 4.35 4.55 2jrrA15 LEU 52 HB2 0.08 -0.06 -0.13 -0.04 1.64 1.49 2jrrA15 LEU 52 HB3 0.08 -0.09 0.14 -0.04 1.64 1.73 2jrrA15 LEU 52 HG 0.05 0.06 -0.32 -0.04 1.64 1.39 2jrrA15 LEU 52 HD13 0.05 0.06 -0.28 -0.04 0.93 0.71 2jrrA15 LEU 52 HD23 0.04 -0.03 -0.10 -0.04 0.89 0.75 2jrrA15 LYS 53 H 0.07 0.77 0.03 -0.55 8.42 8.74 2jrrA15 LYS 53 HA 0.06 -0.05 0.33 -0.75 4.32 3.92 2jrrA15 LYS 53 HB2 0.06 0.17 -0.39 -0.04 1.87 1.67 2jrrA15 LYS 53 HB3 0.07 -0.08 -0.35 -0.04 1.79 1.39 2jrrA15 LYS 53 HG2 0.07 -0.02 -0.24 -0.04 1.46 1.23 2jrrA15 LYS 53 HG3 0.09 -0.04 -0.05 -0.04 1.46 1.41 2jrrA15 LYS 53 HD2 0.09 0.13 0.01 -0.04 1.69 1.87 2jrrA15 LYS 53 HD3 0.13 -0.07 -0.03 -0.04 1.68 1.67 2jrrA15 LYS 53 HE2 0.09 0.02 -0.11 -0.04 2.99 2.95 2jrrA15 LYS 53 HE3 0.15 -0.07 -0.05 -0.04 2.99 2.98 2jrrA15 GLY 54 H 0.08 0.13 0.18 -0.55 8.43 8.27 2jrrA15 GLY 54 HA2 0.06 0.01 0.36 -0.51 4.01 3.92 2jrrA15 GLY 54 HA3 0.05 0.14 0.70 -0.51 4.01 4.39 2jrrA15 SER 55 H 0.06 0.32 -0.21 -0.55 8.46 8.08 2jrrA15 SER 55 HA 0.04 0.20 0.72 -0.75 4.49 4.70 2jrrA15 SER 55 HB2 0.05 0.03 -0.02 -0.04 3.95 3.97 2jrrA15 SER 55 HB3 0.07 0.16 0.14 -0.04 3.93 4.26 2jrrA15 LYS 56 H 0.05 0.21 0.12 -0.55 8.42 8.24 2jrrA15 LYS 56 HA 0.04 0.11 0.37 -0.75 4.32 4.09 2jrrA15 LYS 56 HB2 0.05 0.01 0.07 -0.04 1.87 1.97 2jrrA15 LYS 56 HB3 0.04 -0.00 0.10 -0.04 1.79 1.89 2jrrA15 LYS 56 HG2 0.07 -0.11 -0.08 -0.04 1.46 1.31 2jrrA15 LYS 56 HG3 0.10 0.11 -0.23 -0.04 1.46 1.41 2jrrA15 LYS 56 HD2 0.04 -0.03 0.00 -0.04 1.69 1.66 2jrrA15 LYS 56 HD3 0.07 0.12 -0.05 -0.04 1.68 1.77 2jrrA15 LYS 56 HE2 0.05 -0.06 0.01 -0.04 2.99 2.95 2jrrA15 LYS 56 HE3 0.05 -0.01 0.04 -0.04 2.99 3.03 2jrrA15 ALA 57 H 0.09 0.01 -0.37 -0.55 8.40 7.58 2jrrA15 ALA 57 HA 0.06 0.15 0.56 -0.75 4.34 4.36 2jrrA15 ALA 57 HB3 0.17 0.04 0.04 -0.04 1.41 1.61 2jrrA15 ASP 58 H 0.05 0.44 -0.46 -0.55 8.40 7.89 2jrrA15 ASP 58 HA 0.00 -0.01 0.49 -0.75 4.63 4.36 2jrrA15 ASP 58 HB2 0.06 -0.15 0.22 -0.04 2.71 2.80 2jrrA15 ASP 58 HB3 0.07 0.20 0.17 -0.04 2.70 3.10 2jrrA15 ALA 59 H -0.06 0.48 0.15 -0.55 8.40 8.42 2jrrA15 ALA 59 HA -0.11 0.17 0.62 -0.75 4.34 4.27 2jrrA15 ALA 59 HB3 -0.03 0.03 -0.07 -0.04 1.41 1.30 2jrrA15 LEU 60 H -0.13 0.08 0.06 -0.55 8.37 7.83 2jrrA15 LEU 60 HA -0.07 0.11 0.54 -0.75 4.35 4.18 2jrrA15 LEU 60 HB2 -0.13 0.02 0.22 -0.04 1.64 1.72 2jrrA15 LEU 60 HB3 -0.08 0.00 0.16 -0.04 1.64 1.69 2jrrA15 LEU 60 HG -0.08 -0.00 0.03 -0.04 1.64 1.54 2jrrA15 LEU 60 HD13 -0.08 0.01 -0.05 -0.04 0.93 0.77 2jrrA15 LEU 60 HD23 -0.07 -0.06 0.09 -0.04 0.89 0.81 2jrrA15 GLU 61 H -0.09 0.65 -0.05 -0.55 8.60 8.56 2jrrA15 GLU 61 HA -0.10 0.21 0.69 -0.75 4.29 4.33 2jrrA15 GLU 61 HB2 -0.09 -0.05 -0.25 -0.04 2.09 1.67 2jrrA15 GLU 61 HB3 -0.38 0.02 -0.27 -0.04 1.99 1.31 2jrrA15 GLU 61 HG2 -0.23 -0.04 -0.33 -0.04 2.34 1.70 2jrrA15 GLU 61 HG3 -0.09 0.04 0.04 -0.04 2.34 2.30 2jrrA15 HIS 62 H -0.00 0.19 0.01 -0.55 8.41 8.07 2jrrA15 HIS 62 HA 0.01 0.18 0.59 -0.75 4.63 4.66 2jrrA15 HIS 62 HB2 0.04 0.03 0.11 -0.04 3.26 3.41 2jrrA15 HIS 62 HB3 0.02 0.01 0.07 -0.04 3.20 3.26 2jrrA15 HIS 62 HD2 0.12 0.03 -0.20 -0.04 6.97 6.87 2jrrA15 HIS 62 HE1 0.06 0.03 0.01 -0.04 7.75 7.80 2jrrA15 HIS 63 H -0.24 -0.02 -0.30 -0.55 8.41 7.30 2jrrA15 HIS 63 HA -0.07 0.13 0.28 -0.75 4.63 4.22 2jrrA15 HIS 63 HB2 0.06 0.16 -0.21 -0.04 3.26 3.23 2jrrA15 HIS 63 HB3 0.03 -0.07 -0.06 -0.04 3.20 3.06 2jrrA15 HIS 63 HD2 0.04 0.05 0.06 -0.04 6.97 7.07 2jrrA15 HIS 63 HE1 -0.10 -0.02 -0.01 -0.04 7.75 7.58 2jrrA15 HIS 64 H -0.06 0.08 0.09 -0.55 8.41 7.98 2jrrA15 HIS 64 HA 0.08 0.20 0.89 -0.75 4.63 5.04 2jrrA15 HIS 64 HB2 0.05 -0.03 0.11 -0.04 3.26 3.35 2jrrA15 HIS 64 HB3 0.11 0.05 -0.06 -0.04 3.20 3.25 2jrrA15 HIS 64 HD2 -0.02 -0.06 -0.11 -0.04 6.97 6.73 2jrrA15 HIS 64 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 2jrrA15 HIS 65 H 0.17 0.21 0.08 -0.55 8.41 8.33 2jrrA15 HIS 65 HA 0.01 0.21 0.87 -0.75 4.63 4.98 2jrrA15 HIS 65 HB2 -0.00 0.01 -0.03 -0.04 3.26 3.20 2jrrA15 HIS 65 HB3 0.02 -0.02 0.13 -0.04 3.20 3.29 2jrrA15 HIS 65 HD2 -0.01 0.08 -0.22 -0.04 6.97 6.77 2jrrA15 HIS 65 HE1 0.00 0.07 -0.08 -0.04 7.75 7.70 2jrrA15 HIS 66 H 0.02 0.36 0.17 -0.55 8.41 8.41 2jrrA15 HIS 66 HA 0.13 0.13 0.64 -0.75 4.63 4.78 2jrrA15 HIS 66 HB2 0.10 -0.11 0.10 -0.04 3.26 3.32 2jrrA15 HIS 66 HB3 0.11 0.07 -0.31 -0.04 3.20 3.02 2jrrA15 HIS 66 HD2 0.09 0.02 -0.26 -0.04 6.97 6.77 2jrrA15 HIS 66 HE1 0.03 0.02 -0.05 -0.04 7.75 7.70 2jrrA15 HIS 67 H 0.31 0.12 0.06 -0.55 8.41 8.36 2jrrA15 HIS 67 HA 0.04 0.18 0.49 -0.75 4.63 4.58 2jrrA15 HIS 67 HB2 0.07 0.02 0.09 -0.04 3.26 3.41 2jrrA15 HIS 67 HB3 0.12 -0.01 0.12 -0.04 3.20 3.38 2jrrA15 HIS 67 HD2 0.08 -0.00 0.03 -0.04 6.97 7.04 2jrrA15 HIS 67 HE1 0.04 -0.04 0.02 -0.04 7.75 7.73