============================================================================= 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 11.225 10.703 1.731 -99.200 -91.000 TRP 31 1.040 12.840 -1.105 1.692 -99.200 -91.000 TRP6 31 1.020 12.364 -2.152 -0.370 -99.200 -91.000 TRP 40 1.040 -6.267 2.750 2.389 -99.200 -91.000 TRP6 40 1.020 -5.782 4.298 4.102 -99.200 -91.000 TYR 45 0.840 10.152 9.244 7.497 -99.200 -91.000 TYR 50 0.840 4.112 4.338 -0.127 -99.200 -91.000 HIS 62 0.900 -10.851 1.173 -10.555 -99.200 -91.000 HIS 63 0.900 -13.007 -0.724 -18.522 -99.200 -91.000 HIS 64 0.900 -8.423 -2.635 -12.392 -99.200 -91.000 HIS 65 0.900 -12.883 -8.693 -19.544 -99.200 -91.000 HIS 66 0.900 -6.048 -5.372 -19.173 -99.200 -91.000 HIS 67 0.900 -12.391 -7.507 -26.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrrA14 MET 1 HA -0.00 -0.00 0.17 -0.75 4.52 3.93 2jrrA14 MET 1 HB2 -0.00 0.01 -0.04 -0.04 2.15 2.07 2jrrA14 MET 1 HB3 -0.00 0.01 0.07 -0.04 2.03 2.07 2jrrA14 MET 1 HG2 -0.00 -0.01 0.04 -0.04 2.63 2.62 2jrrA14 MET 1 HG3 -0.00 0.01 0.02 -0.04 2.56 2.55 2jrrA14 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 2jrrA14 THR 2 H -0.00 0.29 0.09 -0.55 8.28 8.10 2jrrA14 THR 2 HA -0.01 0.16 0.46 -0.75 4.39 4.25 2jrrA14 THR 2 HB -0.00 -0.05 0.06 -0.04 4.32 4.28 2jrrA14 THR 2 HG23 -0.01 0.01 0.09 -0.04 1.22 1.28 2jrrA14 ILE 3 H -0.01 0.14 -0.41 -0.55 8.25 7.42 2jrrA14 ILE 3 HA -0.01 0.03 0.27 -0.75 4.18 3.72 2jrrA14 ILE 3 HB -0.01 0.32 0.00 -0.04 1.89 2.16 2jrrA14 ILE 3 HG12 -0.01 -0.01 -0.06 -0.04 1.49 1.37 2jrrA14 ILE 3 HG13 -0.01 -0.03 -0.01 -0.04 1.21 1.12 2jrrA14 ILE 3 HG23 -0.02 -0.04 -0.02 -0.04 0.93 0.81 2jrrA14 ILE 3 HD13 -0.01 0.00 -0.22 -0.04 0.88 0.61 2jrrA14 GLN 4 H -0.01 0.13 -1.15 -0.55 8.47 6.89 2jrrA14 GLN 4 HA -0.01 0.02 0.24 -0.75 4.36 3.85 2jrrA14 GLN 4 HB2 -0.02 0.22 0.10 -0.04 2.15 2.41 2jrrA14 GLN 4 HB3 -0.01 0.00 -0.08 -0.04 2.02 1.89 2jrrA14 GLN 4 HG2 -0.00 0.02 -0.08 -0.04 2.40 2.29 2jrrA14 GLN 4 HG3 -0.01 -0.14 -0.38 -0.04 2.39 1.82 2jrrA14 GLN 4 HE21 -0.01 -0.01 -0.15 -0.04 6.97 6.76 2jrrA14 GLN 4 HE22 -0.01 -0.01 -0.06 -0.04 7.69 7.57 2jrrA14 ALA 5 H -0.02 0.62 -0.22 -0.55 8.40 8.22 2jrrA14 ALA 5 HA -0.03 0.03 0.26 -0.75 4.34 3.84 2jrrA14 ALA 5 HB3 -0.02 0.04 -0.00 -0.04 1.41 1.38 2jrrA14 PRO 6 HA -0.05 0.10 0.38 -0.51 4.44 4.36 2jrrA14 PRO 6 HB2 -0.10 -0.01 0.12 -0.04 2.28 2.25 2jrrA14 PRO 6 HB3 -0.07 0.01 -0.01 -0.04 2.02 1.92 2jrrA14 PRO 6 HG2 -0.08 0.02 0.04 -0.04 2.03 1.97 2jrrA14 PRO 6 HG3 -0.05 0.04 -0.03 -0.04 2.03 1.96 2jrrA14 PRO 6 HD2 -0.06 0.09 0.10 -0.04 3.68 3.77 2jrrA14 PRO 6 HD3 -0.04 0.09 0.18 -0.04 3.65 3.83 2jrrA14 GLU 7 H -0.05 0.35 0.30 -0.55 8.60 8.65 2jrrA14 GLU 7 HA -0.05 0.03 0.47 -0.75 4.29 3.98 2jrrA14 GLU 7 HB2 -0.05 -0.02 0.13 -0.04 2.09 2.11 2jrrA14 GLU 7 HB3 -0.04 0.03 0.06 -0.04 1.99 2.00 2jrrA14 GLU 7 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.26 2jrrA14 GLU 7 HG3 -0.03 0.22 0.13 -0.04 2.34 2.61 2jrrA14 THR 8 H -0.05 0.11 0.19 -0.55 8.28 7.99 2jrrA14 THR 8 HA -0.07 0.25 0.73 -0.75 4.39 4.55 2jrrA14 THR 8 HB -0.01 -0.02 -0.01 -0.04 4.32 4.24 2jrrA14 THR 8 HG23 -0.08 0.02 -0.02 -0.04 1.22 1.11 2jrrA14 LYS 9 H -0.05 0.70 0.27 -0.55 8.42 8.79 2jrrA14 LYS 9 HA -0.01 0.18 0.91 -0.75 4.32 4.65 2jrrA14 LYS 9 HB2 -0.13 0.01 -0.14 -0.04 1.87 1.56 2jrrA14 LYS 9 HB3 -0.07 -0.09 0.02 -0.04 1.79 1.60 2jrrA14 LYS 9 HG2 0.09 0.04 -0.22 -0.04 1.46 1.32 2jrrA14 LYS 9 HG3 0.02 0.05 -0.03 -0.04 1.46 1.45 2jrrA14 LYS 9 HD2 0.00 -0.02 -0.10 -0.04 1.69 1.53 2jrrA14 LYS 9 HD3 0.34 -0.05 -0.11 -0.04 1.68 1.82 2jrrA14 LYS 9 HE2 0.13 -0.01 -0.03 -0.04 2.99 3.03 2jrrA14 LYS 9 HE3 0.09 0.02 -0.07 -0.04 2.99 2.99 2jrrA14 ILE 10 H 0.03 0.19 0.04 -0.55 8.25 7.96 2jrrA14 ILE 10 HA 0.07 0.24 0.55 -0.75 4.18 4.28 2jrrA14 ILE 10 HB 0.03 -0.01 0.14 -0.04 1.89 2.01 2jrrA14 ILE 10 HG12 0.05 0.03 -0.01 -0.04 1.49 1.51 2jrrA14 ILE 10 HG13 0.06 0.03 -0.06 -0.04 1.21 1.20 2jrrA14 ILE 10 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.77 2jrrA14 ILE 10 HD13 0.03 -0.03 -0.14 -0.04 0.88 0.69 2jrrA14 VAL 11 H 0.08 0.68 0.45 -0.55 8.24 8.90 2jrrA14 VAL 11 HA 0.04 0.13 0.78 -0.75 4.13 4.34 2jrrA14 VAL 11 HB 0.06 -0.16 0.13 -0.04 2.12 2.10 2jrrA14 VAL 11 HG13 0.08 0.01 -0.24 -0.04 0.97 0.78 2jrrA14 VAL 11 HG23 0.10 0.03 -0.19 -0.04 0.95 0.84 2jrrA14 ASP 12 H 0.03 0.13 0.18 -0.55 8.40 8.20 2jrrA14 ASP 12 HA 0.03 0.24 0.90 -0.75 4.63 5.05 2jrrA14 ASP 12 HB2 0.02 -0.02 0.09 -0.04 2.71 2.75 2jrrA14 ASP 12 HB3 0.02 0.03 0.08 -0.04 2.70 2.79 2jrrA14 LYS 13 H 0.04 0.01 0.08 -0.55 8.42 8.00 2jrrA14 LYS 13 HA 0.04 0.21 0.92 -0.75 4.32 4.74 2jrrA14 LYS 13 HB2 0.05 -0.04 0.08 -0.04 1.87 1.92 2jrrA14 LYS 13 HB3 0.04 0.04 0.03 -0.04 1.79 1.86 2jrrA14 LYS 13 HG2 0.05 -0.12 0.13 -0.04 1.46 1.48 2jrrA14 LYS 13 HG3 0.07 0.14 -0.03 -0.04 1.46 1.60 2jrrA14 LYS 13 HD2 0.10 0.01 0.04 -0.04 1.69 1.80 2jrrA14 LYS 13 HD3 0.06 -0.02 0.03 -0.04 1.68 1.72 2jrrA14 LYS 13 HE2 0.11 -0.01 0.04 -0.04 2.99 3.09 2jrrA14 LYS 13 HE3 0.07 -0.05 0.05 -0.04 2.99 3.02 2jrrA14 SER 14 H 0.04 0.17 0.11 -0.55 8.46 8.22 2jrrA14 SER 14 HA 0.04 0.10 0.21 -0.75 4.49 4.09 2jrrA14 SER 14 HB2 0.02 -0.01 0.07 -0.04 3.95 3.98 2jrrA14 SER 14 HB3 0.02 0.10 0.14 -0.04 3.93 4.14 2jrrA14 ARG 15 H 0.07 0.02 -0.40 -0.55 8.46 7.59 2jrrA14 ARG 15 HA 0.07 0.35 1.02 -0.75 4.34 5.03 2jrrA14 ARG 15 HB2 0.14 -0.04 0.05 -0.04 1.90 2.01 2jrrA14 ARG 15 HB3 0.27 0.02 -0.11 -0.04 1.80 1.94 2jrrA14 ARG 15 HG2 0.06 0.06 -0.14 -0.04 1.67 1.61 2jrrA14 ARG 15 HG3 0.04 -0.12 -0.25 -0.04 1.67 1.31 2jrrA14 ARG 15 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 2jrrA14 ARG 15 HD3 -0.02 0.02 -0.08 -0.04 3.22 3.10 2jrrA14 VAL 16 H -0.04 0.61 0.20 -0.55 8.24 8.46 2jrrA14 VAL 16 HA -0.12 0.14 0.81 -0.75 4.13 4.21 2jrrA14 VAL 16 HB -0.52 -0.03 -0.03 -0.04 2.12 1.50 2jrrA14 VAL 16 HG13 -0.04 0.02 -0.11 -0.04 0.97 0.80 2jrrA14 VAL 16 HG23 0.02 0.01 -0.30 -0.04 0.95 0.65 2jrrA14 ALA 17 H -0.62 0.18 0.11 -0.55 8.40 7.52 2jrrA14 ALA 17 HA -0.72 0.22 0.89 -0.75 4.34 3.98 2jrrA14 ALA 17 HB3 -1.62 0.01 -0.05 -0.04 1.41 -0.29 2jrrA14 CYS 18 H -0.28 0.62 0.29 -0.55 8.50 8.59 2jrrA14 CYS 18 HA 0.08 -0.01 0.48 -0.75 4.58 4.37 2jrrA14 CYS 18 HB2 -0.01 -0.01 0.11 -0.04 2.97 3.01 2jrrA14 CYS 18 HB3 -0.21 -0.02 0.18 -0.04 2.97 2.88 2jrrA14 ASP 19 H 0.02 0.16 0.25 -0.55 8.40 8.28 2jrrA14 ASP 19 HA -0.04 0.10 0.31 -0.75 4.63 4.24 2jrrA14 ASP 19 HB2 0.01 -0.07 0.15 -0.04 2.71 2.76 2jrrA14 ASP 19 HB3 -0.01 0.03 0.03 -0.04 2.70 2.71 2jrrA14 GLY 20 H 0.13 0.04 -0.07 -0.55 8.43 7.98 2jrrA14 GLY 20 HA2 -0.07 0.03 0.25 -0.51 4.01 3.71 2jrrA14 GLY 20 HA3 -0.01 0.32 0.09 -0.51 4.01 3.90 2jrrA14 GLY 21 H -0.05 0.24 -0.08 -0.55 8.43 7.99 2jrrA14 GLY 21 HA2 -0.01 0.01 0.32 -0.51 4.01 3.81 2jrrA14 GLY 21 HA3 0.04 0.22 0.71 -0.51 4.01 4.47 2jrrA14 GLU 22 H -0.32 -0.00 -0.50 -0.55 8.60 7.23 2jrrA14 GLU 22 HA -0.05 0.16 0.71 -0.75 4.29 4.36 2jrrA14 GLU 22 HB2 -0.85 0.03 -0.08 -0.04 2.09 1.15 2jrrA14 GLU 22 HB3 -0.51 0.29 0.15 -0.04 1.99 1.88 2jrrA14 GLU 22 HG2 -0.05 -0.01 -0.02 -0.04 2.34 2.22 2jrrA14 GLU 22 HG3 -0.06 -0.06 -0.14 -0.04 2.34 2.03 2jrrA14 GLY 23 H -0.03 0.24 0.14 -0.55 8.43 8.23 2jrrA14 GLY 23 HA2 -0.02 0.08 0.39 -0.51 4.01 3.95 2jrrA14 GLY 23 HA3 -0.04 0.01 0.40 -0.51 4.01 3.88 2jrrA14 ALA 24 H -0.06 0.15 0.29 -0.55 8.40 8.23 2jrrA14 ALA 24 HA -0.03 0.12 0.59 -0.75 4.34 4.27 2jrrA14 ALA 24 HB3 -0.04 0.00 0.16 -0.04 1.41 1.49 2jrrA14 LEU 25 H -0.07 0.19 -1.47 -0.55 8.37 6.48 2jrrA14 LEU 25 HA -0.09 -0.16 0.06 -0.75 4.35 3.41 2jrrA14 LEU 25 HB2 -0.03 -0.11 0.19 -0.04 1.64 1.65 2jrrA14 LEU 25 HB3 -0.03 0.08 -0.04 -0.04 1.64 1.61 2jrrA14 LEU 25 HG -0.03 0.04 -0.66 -0.04 1.64 0.95 2jrrA14 LEU 25 HD13 -0.03 0.01 0.04 -0.04 0.93 0.91 2jrrA14 LEU 25 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 2jrrA14 GLY 26 H -0.18 0.43 -0.17 -0.55 8.43 7.97 2jrrA14 GLY 26 HA2 -0.09 0.25 1.04 -0.51 4.01 4.70 2jrrA14 GLY 26 HA3 -0.10 0.04 0.23 -0.51 4.01 3.67 2jrrA14 HIS 27 H -0.02 0.54 0.36 -0.55 8.41 8.74 2jrrA14 HIS 27 HA -0.09 0.08 0.58 -0.75 4.63 4.44 2jrrA14 HIS 27 HB2 -0.09 0.25 -0.31 -0.04 3.26 3.07 2jrrA14 HIS 27 HB3 -0.15 -0.12 -0.06 -0.04 3.20 2.82 2jrrA14 HIS 27 HD2 -0.24 -0.02 0.02 -0.04 6.97 6.69 2jrrA14 HIS 27 HE1 0.02 0.46 -0.36 -0.04 7.75 7.82 2jrrA14 PRO 28 HA 0.00 0.09 0.45 -0.51 4.44 4.48 2jrrA14 PRO 28 HB2 0.00 0.07 0.07 -0.04 2.28 2.38 2jrrA14 PRO 28 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 2jrrA14 PRO 28 HG2 -0.07 -0.10 0.07 -0.04 2.03 1.88 2jrrA14 PRO 28 HG3 -0.04 0.06 0.06 -0.04 2.03 2.07 2jrrA14 PRO 28 HD2 -0.01 0.09 0.15 -0.04 3.68 3.87 2jrrA14 PRO 28 HD3 -0.00 0.14 0.12 -0.04 3.65 3.87 2jrrA14 ARG 29 H -0.04 0.10 -0.10 -0.55 8.46 7.87 2jrrA14 ARG 29 HA -0.04 0.07 0.44 -0.75 4.34 4.06 2jrrA14 ARG 29 HB2 0.07 0.27 -0.17 -0.04 1.90 2.04 2jrrA14 ARG 29 HB3 0.09 -0.05 -0.02 -0.04 1.80 1.78 2jrrA14 ARG 29 HG2 0.33 -0.02 -0.05 -0.04 1.67 1.89 2jrrA14 ARG 29 HG3 0.24 0.01 -0.02 -0.04 1.67 1.86 2jrrA14 ARG 29 HD2 0.16 -0.00 -0.02 -0.04 3.22 3.32 2jrrA14 ARG 29 HD3 0.38 -0.07 -0.38 -0.04 3.22 3.11 2jrrA14 VAL 30 H -0.13 0.27 0.04 -0.55 8.24 7.86 2jrrA14 VAL 30 HA 0.13 0.16 0.63 -0.75 4.13 4.29 2jrrA14 VAL 30 HB 0.08 0.03 -0.01 -0.04 2.12 2.18 2jrrA14 VAL 30 HG13 0.02 0.00 -0.09 -0.04 0.97 0.86 2jrrA14 VAL 30 HG23 -0.17 -0.03 0.07 -0.04 0.95 0.78 2jrrA14 TRP 31 H 0.35 0.21 0.04 -0.55 7.97 8.02 2jrrA14 TRP 31 HA -0.08 0.18 0.80 -0.75 4.62 4.77 2jrrA14 TRP 31 HB2 -0.03 0.00 0.08 -0.04 3.23 3.24 2jrrA14 TRP 31 HB3 -0.05 0.03 -0.16 -0.04 3.23 3.00 2jrrA14 TRP 31 HD1 -0.02 -0.02 -0.21 -0.04 7.22 6.93 2jrrA14 TRP 31 HE1 -0.01 0.05 -0.11 -0.04 10.20 10.09 2jrrA14 TRP 31 HE3 -0.04 -0.01 -0.35 -0.04 7.59 7.14 2jrrA14 TRP 31 HZ2 -0.01 0.03 -0.05 -0.04 7.44 7.37 2jrrA14 TRP 31 HZ3 -0.02 0.07 -0.12 -0.04 7.13 7.02 2jrrA14 TRP 31 HH2 -0.01 0.02 -0.04 -0.04 7.19 7.12 2jrrA14 LEU 32 H -0.14 0.66 0.34 -0.55 8.37 8.68 2jrrA14 LEU 32 HA 0.01 0.09 0.70 -0.75 4.35 4.39 2jrrA14 LEU 32 HB2 -0.39 0.03 0.10 -0.04 1.64 1.34 2jrrA14 LEU 32 HB3 -0.08 0.04 -0.10 -0.04 1.64 1.46 2jrrA14 LEU 32 HG 0.02 0.02 -0.08 -0.04 1.64 1.55 2jrrA14 LEU 32 HD13 -0.10 -0.04 -0.10 -0.04 0.93 0.65 2jrrA14 LEU 32 HD23 0.13 -0.00 -0.09 -0.04 0.89 0.89 2jrrA14 GLN 33 H 0.01 0.16 0.14 -0.55 8.47 8.23 2jrrA14 GLN 33 HA 0.02 0.24 0.85 -0.75 4.36 4.71 2jrrA14 GLN 33 HB2 0.02 -0.00 0.03 -0.04 2.15 2.16 2jrrA14 GLN 33 HB3 0.00 -0.03 0.17 -0.04 2.02 2.12 2jrrA14 GLN 33 HG2 -0.00 -0.04 -0.04 -0.04 2.40 2.27 2jrrA14 GLN 33 HG3 -0.01 0.06 -0.30 -0.04 2.39 2.10 2jrrA14 GLN 33 HE21 0.01 0.23 -0.04 -0.04 6.97 7.12 2jrrA14 GLN 33 HE22 0.02 -0.19 -0.21 -0.04 7.69 7.26 2jrrA14 ILE 34 H 0.00 0.81 0.27 -0.55 8.25 8.79 2jrrA14 ILE 34 HA 0.01 0.07 0.34 -0.75 4.18 3.84 2jrrA14 ILE 34 HB 0.03 -0.07 0.08 -0.04 1.89 1.89 2jrrA14 ILE 34 HG12 0.13 -0.01 -0.11 -0.04 1.49 1.46 2jrrA14 ILE 34 HG13 0.01 0.11 -0.05 -0.04 1.21 1.24 2jrrA14 ILE 34 HG23 0.05 -0.04 -0.47 -0.04 0.93 0.43 2jrrA14 ILE 34 HD13 0.12 -0.01 -0.29 -0.04 0.88 0.66 2jrrA14 PRO 35 HA -0.06 0.11 0.56 -0.51 4.44 4.55 2jrrA14 PRO 35 HB2 -0.15 -0.13 0.17 -0.04 2.28 2.13 2jrrA14 PRO 35 HB3 -0.10 0.13 0.16 -0.04 2.02 2.16 2jrrA14 PRO 35 HG2 -0.33 -0.15 0.30 -0.04 2.03 1.82 2jrrA14 PRO 35 HG3 -0.23 0.10 0.20 -0.04 2.03 2.05 2jrrA14 PRO 35 HD2 -0.09 0.09 -0.05 -0.04 3.68 3.58 2jrrA14 PRO 35 HD3 -0.07 0.26 0.24 -0.04 3.65 4.04 2jrrA14 GLU 36 H -0.03 0.31 0.19 -0.55 8.60 8.52 2jrrA14 GLU 36 HA -0.02 0.06 0.30 -0.75 4.29 3.88 2jrrA14 GLU 36 HB2 -0.00 0.05 0.10 -0.04 2.09 2.19 2jrrA14 GLU 36 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 2jrrA14 GLU 36 HG2 0.00 0.02 -0.03 -0.04 2.34 2.30 2jrrA14 GLU 36 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 2jrrA14 ASP 37 H -0.06 -0.02 -0.48 -0.55 8.40 7.29 2jrrA14 ASP 37 HA -0.04 0.08 0.40 -0.75 4.63 4.31 2jrrA14 ASP 37 HB2 -0.10 -0.02 0.01 -0.04 2.71 2.56 2jrrA14 ASP 37 HB3 -0.06 0.05 0.03 -0.04 2.70 2.68 2jrrA14 THR 38 H -0.18 0.23 -0.18 -0.55 8.28 7.61 2jrrA14 THR 38 HA -0.15 0.16 0.79 -0.75 4.39 4.44 2jrrA14 THR 38 HB -0.91 0.01 0.05 -0.04 4.32 3.42 2jrrA14 THR 38 HG23 -0.38 -0.01 0.01 -0.04 1.22 0.79 2jrrA14 GLY 39 H -0.22 0.50 0.22 -0.55 8.43 8.39 2jrrA14 GLY 39 HA2 0.03 0.01 0.26 -0.51 4.01 3.81 2jrrA14 GLY 39 HA3 0.12 0.07 0.85 -0.51 4.01 4.54 2jrrA14 TRP 40 H -0.40 0.14 0.16 -0.55 7.97 7.33 2jrrA14 TRP 40 HA 0.07 0.29 0.77 -0.75 4.62 5.00 2jrrA14 TRP 40 HB2 0.05 0.01 -0.17 -0.04 3.23 3.08 2jrrA14 TRP 40 HB3 0.04 0.04 -0.22 -0.04 3.23 3.06 2jrrA14 TRP 40 HD1 0.03 -0.01 -0.36 -0.04 7.22 6.84 2jrrA14 TRP 40 HE1 0.02 0.05 -0.12 -0.04 10.20 10.11 2jrrA14 TRP 40 HE3 0.04 -0.05 -0.50 -0.04 7.59 7.04 2jrrA14 TRP 40 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.38 2jrrA14 TRP 40 HZ3 0.02 -0.05 -0.07 -0.04 7.13 6.99 2jrrA14 TRP 40 HH2 0.01 0.02 -0.04 -0.04 7.19 7.13 2jrrA14 VAL 41 H 0.41 0.61 0.22 -0.55 8.24 8.93 2jrrA14 VAL 41 HA 0.22 0.10 0.60 -0.75 4.13 4.30 2jrrA14 VAL 41 HB 0.03 0.05 -0.04 -0.04 2.12 2.12 2jrrA14 VAL 41 HG13 0.20 -0.01 -0.13 -0.04 0.97 0.99 2jrrA14 VAL 41 HG23 0.09 0.03 -0.07 -0.04 0.95 0.96 2jrrA14 GLU 42 H 0.37 0.17 0.10 -0.55 8.60 8.68 2jrrA14 GLU 42 HA 0.14 0.10 0.95 -0.75 4.29 4.73 2jrrA14 GLU 42 HB2 0.08 0.11 -0.07 -0.04 2.09 2.17 2jrrA14 GLU 42 HB3 0.14 -0.01 -0.01 -0.04 1.99 2.07 2jrrA14 GLU 42 HG2 0.36 -0.07 0.07 -0.04 2.34 2.66 2jrrA14 GLU 42 HG3 0.15 0.03 -0.08 -0.04 2.34 2.40 2jrrA14 CYS 43 H 0.07 0.51 0.26 -0.55 8.50 8.79 2jrrA14 CYS 43 HA 0.20 0.09 0.40 -0.75 4.58 4.51 2jrrA14 CYS 43 HB2 0.26 0.04 0.16 -0.04 2.97 3.38 2jrrA14 CYS 43 HB3 0.08 -0.09 0.16 -0.04 2.97 3.07 2jrrA14 PRO 44 HA -0.02 0.12 0.35 -0.51 4.44 4.38 2jrrA14 PRO 44 HB2 -0.26 0.04 -0.01 -0.04 2.28 2.00 2jrrA14 PRO 44 HB3 -0.07 0.04 0.10 -0.04 2.02 2.04 2jrrA14 PRO 44 HG2 -0.29 -0.02 0.05 -0.04 2.03 1.72 2jrrA14 PRO 44 HG3 -0.08 0.05 0.07 -0.04 2.03 2.02 2jrrA14 PRO 44 HD2 0.11 -0.01 0.20 -0.04 3.68 3.94 2jrrA14 PRO 44 HD3 0.06 0.27 0.23 -0.04 3.65 4.16 2jrrA14 TYR 45 H 0.08 -0.02 -0.27 -0.55 8.29 7.54 2jrrA14 TYR 45 HA 0.04 0.15 0.56 -0.75 4.56 4.55 2jrrA14 TYR 45 HB2 -0.13 -0.14 0.06 -0.04 3.06 2.81 2jrrA14 TYR 45 HB3 0.11 0.08 0.00 -0.04 2.98 3.13 2jrrA14 TYR 45 HD2 -0.03 -0.00 -0.01 -0.04 7.15 7.07 2jrrA14 TYR 45 HE2 -0.00 -0.00 -0.02 -0.04 6.85 6.78 2jrrA14 CYS 46 H 0.24 0.04 -0.19 -0.55 8.50 8.04 2jrrA14 CYS 46 HA 0.10 0.11 0.34 -0.75 4.58 4.38 2jrrA14 CYS 46 HB2 0.12 0.19 -0.10 -0.04 2.97 3.14 2jrrA14 CYS 46 HB3 0.18 -0.13 -0.10 -0.04 2.97 2.89 2jrrA14 ASP 47 H 0.08 0.13 -0.08 -0.55 8.40 7.98 2jrrA14 ASP 47 HA 0.11 0.29 0.85 -0.75 4.63 5.13 2jrrA14 ASP 47 HB2 0.13 0.06 -0.13 -0.04 2.71 2.73 2jrrA14 ASP 47 HB3 0.07 -0.13 0.18 -0.04 2.70 2.78 2jrrA14 CYS 48 H -0.15 0.11 0.18 -0.55 8.50 8.08 2jrrA14 CYS 48 HA -0.11 0.20 0.56 -0.75 4.58 4.49 2jrrA14 CYS 48 HB2 -0.32 -0.10 -0.14 -0.04 2.97 2.38 2jrrA14 CYS 48 HB3 -0.20 0.11 0.05 -0.04 2.97 2.89 2jrrA14 LYS 49 H -0.18 0.67 0.19 -0.55 8.42 8.53 2jrrA14 LYS 49 HA -0.09 0.13 1.06 -0.75 4.32 4.66 2jrrA14 LYS 49 HB2 -0.07 -0.01 -0.09 -0.04 1.87 1.65 2jrrA14 LYS 49 HB3 -0.11 0.11 -0.02 -0.04 1.79 1.73 2jrrA14 LYS 49 HG2 -0.01 -0.03 -0.40 -0.04 1.46 0.98 2jrrA14 LYS 49 HG3 0.18 -0.06 -0.42 -0.04 1.46 1.12 2jrrA14 LYS 49 HD2 -0.78 -0.02 -0.19 -0.04 1.69 0.67 2jrrA14 LYS 49 HD3 -0.21 -0.02 -0.13 -0.04 1.68 1.28 2jrrA14 LYS 49 HE2 -0.19 0.10 -0.14 -0.04 2.99 2.72 2jrrA14 LYS 49 HE3 -0.32 -0.03 -0.13 -0.04 2.99 2.47 2jrrA14 TYR 50 H 0.14 0.78 0.27 -0.55 8.29 8.92 2jrrA14 TYR 50 HA 0.06 0.13 0.46 -0.75 4.56 4.46 2jrrA14 TYR 50 HB2 0.09 -0.06 0.17 -0.04 3.06 3.22 2jrrA14 TYR 50 HB3 0.06 0.06 -0.03 -0.04 2.98 3.02 2jrrA14 TYR 50 HD2 0.04 0.17 -0.03 -0.04 7.15 7.29 2jrrA14 TYR 50 HE2 -0.00 -0.02 -0.10 -0.04 6.85 6.68 2jrrA14 VAL 51 H 0.13 0.53 0.23 -0.55 8.24 8.59 2jrrA14 VAL 51 HA 0.26 0.17 0.95 -0.75 4.13 4.75 2jrrA14 VAL 51 HB 0.09 -0.08 -0.06 -0.04 2.12 2.03 2jrrA14 VAL 51 HG13 0.14 0.02 -0.34 -0.04 0.97 0.74 2jrrA14 VAL 51 HG23 0.05 0.03 -0.18 -0.04 0.95 0.81 2jrrA14 LEU 52 H 0.18 0.65 0.23 -0.55 8.37 8.88 2jrrA14 LEU 52 HA 0.09 0.18 0.60 -0.75 4.35 4.47 2jrrA14 LEU 52 HB2 0.09 -0.06 -0.12 -0.04 1.64 1.50 2jrrA14 LEU 52 HB3 0.09 -0.04 0.11 -0.04 1.64 1.76 2jrrA14 LEU 52 HG 0.06 0.13 -0.26 -0.04 1.64 1.53 2jrrA14 LEU 52 HD13 0.05 0.07 -0.38 -0.04 0.93 0.62 2jrrA14 LEU 52 HD23 0.04 -0.03 -0.12 -0.04 0.89 0.73 2jrrA14 LYS 53 H 0.06 0.69 0.36 -0.55 8.42 8.98 2jrrA14 LYS 53 HA 0.09 -0.02 0.40 -0.75 4.32 4.04 2jrrA14 LYS 53 HB2 0.03 0.00 0.04 -0.04 1.87 1.90 2jrrA14 LYS 53 HB3 0.01 0.01 -0.01 -0.04 1.79 1.76 2jrrA14 LYS 53 HG2 -0.09 0.01 -0.14 -0.04 1.46 1.20 2jrrA14 LYS 53 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.42 2jrrA14 LYS 53 HD2 -0.37 0.03 -0.04 -0.04 1.69 1.27 2jrrA14 LYS 53 HD3 -0.08 0.01 -0.05 -0.04 1.68 1.52 2jrrA14 LYS 53 HE2 -0.08 0.01 -0.07 -0.04 2.99 2.82 2jrrA14 LYS 53 HE3 -0.04 -0.02 -0.14 -0.04 2.99 2.75 2jrrA14 GLY 54 H 0.11 0.16 0.11 -0.55 8.43 8.26 2jrrA14 GLY 54 HA2 0.10 -0.02 0.28 -0.51 4.01 3.87 2jrrA14 GLY 54 HA3 0.06 0.16 0.67 -0.51 4.01 4.39 2jrrA14 SER 55 H 0.10 0.11 -0.10 -0.55 8.46 8.03 2jrrA14 SER 55 HA 0.07 0.24 0.84 -0.75 4.49 4.89 2jrrA14 SER 55 HB2 0.07 0.08 -0.01 -0.04 3.95 4.05 2jrrA14 SER 55 HB3 0.11 0.29 0.16 -0.04 3.93 4.45 2jrrA14 LYS 56 H 0.07 0.30 0.18 -0.55 8.42 8.42 2jrrA14 LYS 56 HA 0.06 -0.02 0.53 -0.75 4.32 4.14 2jrrA14 LYS 56 HB2 0.06 0.03 0.14 -0.04 1.87 2.06 2jrrA14 LYS 56 HB3 0.05 0.00 0.16 -0.04 1.79 1.97 2jrrA14 LYS 56 HG2 0.07 -0.03 0.14 -0.04 1.46 1.60 2jrrA14 LYS 56 HG3 0.11 0.09 -0.06 -0.04 1.46 1.56 2jrrA14 LYS 56 HD2 0.06 -0.05 0.04 -0.04 1.69 1.70 2jrrA14 LYS 56 HD3 0.04 -0.05 0.07 -0.04 1.68 1.69 2jrrA14 LYS 56 HE2 0.06 0.05 0.14 -0.04 2.99 3.20 2jrrA14 LYS 56 HE3 0.03 -0.06 0.10 -0.04 2.99 3.01 2jrrA14 ALA 57 H 0.14 0.07 -0.31 -0.55 8.40 7.76 2jrrA14 ALA 57 HA 0.15 0.14 0.50 -0.75 4.34 4.39 2jrrA14 ALA 57 HB3 0.33 0.03 -0.07 -0.04 1.41 1.66 2jrrA14 ASP 58 H 0.13 0.16 -0.35 -0.55 8.40 7.79 2jrrA14 ASP 58 HA 0.17 0.17 0.69 -0.75 4.63 4.89 2jrrA14 ASP 58 HB2 0.16 0.01 -0.01 -0.04 2.71 2.82 2jrrA14 ASP 58 HB3 0.17 -0.03 0.10 -0.04 2.70 2.90 2jrrA14 ALA 59 H 0.08 0.09 -0.22 -0.55 8.40 7.80 2jrrA14 ALA 59 HA 0.02 -0.07 0.37 -0.75 4.34 3.90 2jrrA14 ALA 59 HB3 -0.13 0.06 0.07 -0.04 1.41 1.38 2jrrA14 LEU 60 H 0.05 0.05 -0.01 -0.55 8.37 7.92 2jrrA14 LEU 60 HA 0.12 0.02 0.12 -0.75 4.35 3.86 2jrrA14 LEU 60 HB2 0.04 0.00 0.02 -0.04 1.64 1.66 2jrrA14 LEU 60 HB3 0.06 -0.01 0.00 -0.04 1.64 1.65 2jrrA14 LEU 60 HG 0.05 -0.05 -0.06 -0.04 1.64 1.54 2jrrA14 LEU 60 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 2jrrA14 LEU 60 HD23 0.08 0.01 -0.15 -0.04 0.89 0.79 2jrrA14 GLU 61 H 0.11 0.11 0.07 -0.55 8.60 8.35 2jrrA14 GLU 61 HA 0.08 -0.00 0.40 -0.75 4.29 4.01 2jrrA14 GLU 61 HB2 0.02 0.24 0.53 -0.04 2.09 2.85 2jrrA14 GLU 61 HB3 0.03 -0.09 0.15 -0.04 1.99 2.04 2jrrA14 GLU 61 HG2 0.04 -0.03 -0.31 -0.04 2.34 1.99 2jrrA14 GLU 61 HG3 0.02 0.03 -0.01 -0.04 2.34 2.34 2jrrA14 HIS 62 H 0.02 0.36 0.08 -0.55 8.41 8.32 2jrrA14 HIS 62 HA -0.11 0.03 0.31 -0.75 4.63 4.10 2jrrA14 HIS 62 HB2 -0.13 0.57 -0.10 -0.04 3.26 3.56 2jrrA14 HIS 62 HB3 -0.99 -0.05 -0.10 -0.04 3.20 2.02 2jrrA14 HIS 62 HD2 -0.08 -0.06 0.04 -0.04 6.97 6.83 2jrrA14 HIS 62 HE1 0.05 -0.06 0.04 -0.04 7.75 7.74 2jrrA14 HIS 63 H 0.03 -0.01 -0.44 -0.55 8.41 7.44 2jrrA14 HIS 63 HA -0.02 -0.04 0.25 -0.75 4.63 4.06 2jrrA14 HIS 63 HB2 -0.02 -0.06 -0.11 -0.04 3.26 3.03 2jrrA14 HIS 63 HB3 -0.07 0.25 0.06 -0.04 3.20 3.40 2jrrA14 HIS 63 HD2 -0.01 -0.04 0.03 -0.04 6.97 6.90 2jrrA14 HIS 63 HE1 -0.03 -0.02 0.02 -0.04 7.75 7.68 2jrrA14 HIS 64 H -0.15 0.54 -0.28 -0.55 8.41 7.97 2jrrA14 HIS 64 HA -0.17 0.12 0.40 -0.75 4.63 4.23 2jrrA14 HIS 64 HB2 0.03 -0.03 0.06 -0.04 3.26 3.28 2jrrA14 HIS 64 HB3 0.02 -0.08 0.10 -0.04 3.20 3.20 2jrrA14 HIS 64 HD2 0.08 -0.14 -0.10 -0.04 6.97 6.76 2jrrA14 HIS 64 HE1 -0.31 -0.02 -0.02 -0.04 7.75 7.36 2jrrA14 HIS 65 H -0.02 -0.06 -0.57 -0.55 8.41 7.22 2jrrA14 HIS 65 HA 0.02 -0.00 0.49 -0.75 4.63 4.38 2jrrA14 HIS 65 HB2 -0.02 -0.07 0.05 -0.04 3.26 3.18 2jrrA14 HIS 65 HB3 -0.11 -0.01 0.06 -0.04 3.20 3.10 2jrrA14 HIS 65 HD2 0.03 -0.05 0.01 -0.04 6.97 6.91 2jrrA14 HIS 65 HE1 0.11 -0.06 -0.05 -0.04 7.75 7.70 2jrrA14 HIS 66 H -0.10 0.08 0.23 -0.55 8.41 8.08 2jrrA14 HIS 66 HA -0.08 0.17 0.57 -0.75 4.63 4.54 2jrrA14 HIS 66 HB2 -0.13 -0.03 0.10 -0.04 3.26 3.16 2jrrA14 HIS 66 HB3 -0.07 -0.08 0.08 -0.04 3.20 3.09 2jrrA14 HIS 66 HD2 -0.02 -0.03 0.02 -0.04 6.97 6.89 2jrrA14 HIS 66 HE1 -0.03 -0.03 0.04 -0.04 7.75 7.68 2jrrA14 HIS 67 H 0.13 0.17 0.06 -0.55 8.41 8.22 2jrrA14 HIS 67 HA -0.01 0.19 0.57 -0.75 4.63 4.63 2jrrA14 HIS 67 HB2 0.08 0.11 -0.29 -0.04 3.26 3.12 2jrrA14 HIS 67 HB3 0.04 0.01 -0.02 -0.04 3.20 3.18 2jrrA14 HIS 67 HD2 0.11 0.02 -0.00 -0.04 6.97 7.05 2jrrA14 HIS 67 HE1 0.03 -0.01 0.01 -0.04 7.75 7.73