============================================================================= 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 12.486 8.698 4.372 -99.200 -91.000 TRP 31 1.040 12.669 -1.520 1.479 -99.200 -91.000 TRP6 31 1.020 11.758 -2.735 -0.327 -99.200 -91.000 TRP 40 1.040 -6.080 3.283 2.479 -99.200 -91.000 TRP6 40 1.020 -5.328 5.003 3.910 -99.200 -91.000 TYR 45 0.840 9.384 9.479 9.797 -99.200 -91.000 TYR 50 0.840 3.754 4.896 -2.138 -99.200 -91.000 HIS 62 0.900 -20.630 -2.598 -9.508 -99.200 -91.000 HIS 63 0.900 -16.012 -2.797 -17.490 -99.200 -91.000 HIS 64 0.900 -19.321 -6.728 -12.906 -99.200 -91.000 HIS 65 0.900 -11.363 -4.173 -10.147 -99.200 -91.000 HIS 66 0.900 -8.116 -7.895 -14.860 -99.200 -91.000 HIS 67 0.900 -14.602 -12.605 -12.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrrA6 MET 1 HA -0.01 -0.02 0.15 -0.75 4.52 3.89 2jrrA6 MET 1 HB2 -0.01 -0.01 0.01 -0.04 2.15 2.10 2jrrA6 MET 1 HB3 -0.01 -0.00 0.05 -0.04 2.03 2.03 2jrrA6 MET 1 HG2 -0.01 -0.02 0.03 -0.04 2.63 2.59 2jrrA6 MET 1 HG3 -0.01 -0.00 -0.16 -0.04 2.56 2.35 2jrrA6 MET 1 HE3 -0.01 -0.00 -0.04 -0.04 2.10 2.01 2jrrA6 THR 2 H -0.01 0.22 0.09 -0.55 8.28 8.03 2jrrA6 THR 2 HA -0.01 0.03 0.50 -0.75 4.39 4.16 2jrrA6 THR 2 HB -0.01 0.01 -0.08 -0.04 4.32 4.19 2jrrA6 THR 2 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 2jrrA6 ILE 3 H -0.01 0.18 0.15 -0.55 8.25 8.01 2jrrA6 ILE 3 HA -0.02 0.13 0.73 -0.75 4.18 4.27 2jrrA6 ILE 3 HB -0.02 -0.03 0.20 -0.04 1.89 2.00 2jrrA6 ILE 3 HG12 -0.02 0.01 0.17 -0.04 1.49 1.61 2jrrA6 ILE 3 HG13 -0.02 0.01 0.18 -0.04 1.21 1.34 2jrrA6 ILE 3 HG23 -0.02 0.03 0.07 -0.04 0.93 0.97 2jrrA6 ILE 3 HD13 -0.02 0.00 0.08 -0.04 0.88 0.91 2jrrA6 GLN 4 H -0.02 0.61 -0.19 -0.55 8.47 8.32 2jrrA6 GLN 4 HA -0.02 0.10 0.16 -0.75 4.36 3.84 2jrrA6 GLN 4 HB2 -0.02 0.02 0.12 -0.04 2.15 2.23 2jrrA6 GLN 4 HB3 -0.02 -0.05 -0.01 -0.04 2.02 1.90 2jrrA6 GLN 4 HG2 -0.02 0.16 0.06 -0.04 2.40 2.56 2jrrA6 GLN 4 HG3 -0.02 -0.00 -0.14 -0.04 2.39 2.19 2jrrA6 GLN 4 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2jrrA6 GLN 4 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62 2jrrA6 ALA 5 H -0.03 0.08 -0.82 -0.55 8.40 7.08 2jrrA6 ALA 5 HA -0.03 0.08 0.46 -0.75 4.34 4.09 2jrrA6 ALA 5 HB3 -0.04 -0.01 0.01 -0.04 1.41 1.34 2jrrA6 PRO 6 HA -0.07 -0.04 0.35 -0.51 4.44 4.17 2jrrA6 PRO 6 HB2 -0.05 0.06 0.20 -0.04 2.28 2.45 2jrrA6 PRO 6 HB3 -0.05 0.01 0.14 -0.04 2.02 2.08 2jrrA6 PRO 6 HG2 -0.03 0.07 0.13 -0.04 2.03 2.16 2jrrA6 PRO 6 HG3 -0.04 -0.02 0.11 -0.04 2.03 2.04 2jrrA6 PRO 6 HD2 -0.03 0.33 0.16 -0.04 3.68 4.10 2jrrA6 PRO 6 HD3 -0.04 -0.02 0.14 -0.04 3.65 3.69 2jrrA6 GLU 7 H -0.09 0.14 0.28 -0.55 8.60 8.39 2jrrA6 GLU 7 HA -0.08 0.19 0.75 -0.75 4.29 4.39 2jrrA6 GLU 7 HB2 -0.08 0.00 0.28 -0.04 2.09 2.25 2jrrA6 GLU 7 HB3 -0.07 0.11 0.17 -0.04 1.99 2.17 2jrrA6 GLU 7 HG2 -0.10 -0.01 0.11 -0.04 2.34 2.30 2jrrA6 GLU 7 HG3 -0.12 -0.07 -0.07 -0.04 2.34 2.04 2jrrA6 THR 8 H -0.10 0.10 -0.60 -0.55 8.28 7.13 2jrrA6 THR 8 HA -0.16 0.41 0.90 -0.75 4.39 4.78 2jrrA6 THR 8 HB -0.10 -0.02 -0.01 -0.04 4.32 4.14 2jrrA6 THR 8 HG23 -0.09 -0.01 -0.24 -0.04 1.22 0.83 2jrrA6 LYS 9 H -0.13 0.54 0.39 -0.55 8.42 8.66 2jrrA6 LYS 9 HA -0.02 0.15 0.94 -0.75 4.32 4.64 2jrrA6 LYS 9 HB2 -0.12 -0.03 0.04 -0.04 1.87 1.73 2jrrA6 LYS 9 HB3 0.06 0.02 -0.05 -0.04 1.79 1.77 2jrrA6 LYS 9 HG2 -0.05 0.07 -0.13 -0.04 1.46 1.32 2jrrA6 LYS 9 HG3 -0.17 -0.01 -0.50 -0.04 1.46 0.75 2jrrA6 LYS 9 HD2 -0.08 -0.04 -0.10 -0.04 1.69 1.42 2jrrA6 LYS 9 HD3 0.03 -0.02 -0.07 -0.04 1.68 1.59 2jrrA6 LYS 9 HE2 -0.10 0.03 -0.11 -0.04 2.99 2.76 2jrrA6 LYS 9 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2jrrA6 ILE 10 H 0.04 0.18 0.14 -0.55 8.25 8.06 2jrrA6 ILE 10 HA 0.09 0.18 0.75 -0.75 4.18 4.45 2jrrA6 ILE 10 HB 0.05 -0.01 0.16 -0.04 1.89 2.04 2jrrA6 ILE 10 HG12 0.05 -0.00 -0.12 -0.04 1.49 1.37 2jrrA6 ILE 10 HG13 0.03 -0.04 -0.03 -0.04 1.21 1.13 2jrrA6 ILE 10 HG23 0.06 0.00 -0.17 -0.04 0.93 0.79 2jrrA6 ILE 10 HD13 0.04 0.01 -0.02 -0.04 0.88 0.87 2jrrA6 VAL 11 H 0.11 0.75 0.39 -0.55 8.24 8.95 2jrrA6 VAL 11 HA 0.07 0.17 0.91 -0.75 4.13 4.53 2jrrA6 VAL 11 HB 0.03 -0.14 0.13 -0.04 2.12 2.11 2jrrA6 VAL 11 HG13 0.10 0.02 -0.13 -0.04 0.97 0.91 2jrrA6 VAL 11 HG23 0.07 0.04 -0.15 -0.04 0.95 0.86 2jrrA6 ASP 12 H 0.04 0.14 0.20 -0.55 8.40 8.23 2jrrA6 ASP 12 HA 0.05 0.16 0.66 -0.75 4.63 4.75 2jrrA6 ASP 12 HB2 0.04 -0.01 0.11 -0.04 2.71 2.80 2jrrA6 ASP 12 HB3 0.04 0.03 0.11 -0.04 2.70 2.84 2jrrA6 LYS 13 H 0.04 0.05 0.02 -0.55 8.42 7.98 2jrrA6 LYS 13 HA 0.05 0.23 0.93 -0.75 4.32 4.77 2jrrA6 LYS 13 HB2 0.07 0.09 0.07 -0.04 1.87 2.05 2jrrA6 LYS 13 HB3 0.07 -0.09 0.09 -0.04 1.79 1.83 2jrrA6 LYS 13 HG2 0.05 0.09 -0.08 -0.04 1.46 1.48 2jrrA6 LYS 13 HG3 0.05 -0.09 -0.18 -0.04 1.46 1.20 2jrrA6 LYS 13 HD2 0.08 0.02 0.02 -0.04 1.69 1.77 2jrrA6 LYS 13 HD3 0.07 -0.01 0.01 -0.04 1.68 1.72 2jrrA6 LYS 13 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 2jrrA6 LYS 13 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.97 2jrrA6 SER 14 H 0.05 0.18 0.13 -0.55 8.46 8.27 2jrrA6 SER 14 HA 0.04 0.09 0.31 -0.75 4.49 4.18 2jrrA6 SER 14 HB2 0.04 0.02 0.08 -0.04 3.95 4.04 2jrrA6 SER 14 HB3 0.03 -0.02 0.13 -0.04 3.93 4.03 2jrrA6 ARG 15 H 0.10 -0.01 -0.27 -0.55 8.46 7.72 2jrrA6 ARG 15 HA 0.18 0.35 0.82 -0.75 4.34 4.94 2jrrA6 ARG 15 HB2 0.32 -0.05 0.11 -0.04 1.90 2.24 2jrrA6 ARG 15 HB3 0.68 0.03 -0.04 -0.04 1.80 2.43 2jrrA6 ARG 15 HG2 0.11 0.07 -0.05 -0.04 1.67 1.76 2jrrA6 ARG 15 HG3 0.09 -0.11 -0.02 -0.04 1.67 1.58 2jrrA6 ARG 15 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.13 2jrrA6 ARG 15 HD3 0.03 -0.02 -0.00 -0.04 3.22 3.19 2jrrA6 VAL 16 H 0.05 0.62 0.25 -0.55 8.24 8.62 2jrrA6 VAL 16 HA -0.28 0.15 0.87 -0.75 4.13 4.11 2jrrA6 VAL 16 HB -0.22 -0.07 0.06 -0.04 2.12 1.85 2jrrA6 VAL 16 HG13 -1.01 0.00 -0.24 -0.04 0.97 -0.31 2jrrA6 VAL 16 HG23 -0.13 0.03 -0.26 -0.04 0.95 0.56 2jrrA6 ALA 17 H -0.68 0.20 0.10 -0.55 8.40 7.48 2jrrA6 ALA 17 HA -0.88 0.31 0.83 -0.75 4.34 3.84 2jrrA6 ALA 17 HB3 -1.62 -0.01 0.01 -0.04 1.41 -0.25 2jrrA6 CYS 18 H -0.25 0.82 0.36 -0.55 8.50 8.88 2jrrA6 CYS 18 HA -0.09 0.13 0.94 -0.75 4.58 4.81 2jrrA6 CYS 18 HB2 0.06 0.03 0.07 -0.04 2.97 3.09 2jrrA6 CYS 18 HB3 0.11 0.00 -0.07 -0.04 2.97 2.97 2jrrA6 ASP 19 H -0.02 0.16 0.14 -0.55 8.40 8.14 2jrrA6 ASP 19 HA 0.05 -0.13 0.89 -0.75 4.63 4.69 2jrrA6 ASP 19 HB2 -0.02 -0.02 0.23 -0.04 2.71 2.85 2jrrA6 ASP 19 HB3 -0.01 0.03 0.04 -0.04 2.70 2.71 2jrrA6 GLY 20 H -0.03 0.17 0.17 -0.55 8.43 8.19 2jrrA6 GLY 20 HA2 -0.11 0.03 0.29 -0.51 4.01 3.71 2jrrA6 GLY 20 HA3 -0.19 0.34 0.77 -0.51 4.01 4.42 2jrrA6 GLY 21 H -0.08 0.33 0.19 -0.55 8.43 8.32 2jrrA6 GLY 21 HA2 -0.03 0.03 0.36 -0.51 4.01 3.86 2jrrA6 GLY 21 HA3 -0.02 0.19 0.84 -0.51 4.01 4.51 2jrrA6 GLU 22 H -0.05 -0.09 -0.04 -0.55 8.60 7.88 2jrrA6 GLU 22 HA -0.01 0.26 0.61 -0.75 4.29 4.39 2jrrA6 GLU 22 HB2 -0.02 -0.05 -0.04 -0.04 2.09 1.94 2jrrA6 GLU 22 HB3 0.00 -0.13 0.14 -0.04 1.99 1.97 2jrrA6 GLU 22 HG2 -0.01 -0.00 -0.12 -0.04 2.34 2.16 2jrrA6 GLU 22 HG3 0.03 0.06 -0.11 -0.04 2.34 2.28 2jrrA6 GLY 23 H 0.00 0.17 0.10 -0.55 8.43 8.16 2jrrA6 GLY 23 HA2 -0.00 0.13 0.38 -0.51 4.01 4.01 2jrrA6 GLY 23 HA3 0.00 0.05 0.34 -0.51 4.01 3.89 2jrrA6 ALA 24 H -0.00 0.06 -0.16 -0.55 8.40 7.75 2jrrA6 ALA 24 HA -0.01 0.25 0.76 -0.75 4.34 4.59 2jrrA6 ALA 24 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 2jrrA6 LEU 25 H -0.02 0.53 -0.75 -0.55 8.37 7.57 2jrrA6 LEU 25 HA -0.04 0.00 0.28 -0.75 4.35 3.84 2jrrA6 LEU 25 HB2 -0.03 0.30 0.02 -0.04 1.64 1.88 2jrrA6 LEU 25 HB3 -0.04 -0.07 -0.01 -0.04 1.64 1.48 2jrrA6 LEU 25 HG -0.02 0.02 -0.34 -0.04 1.64 1.27 2jrrA6 LEU 25 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.79 2jrrA6 LEU 25 HD23 -0.02 0.03 -0.05 -0.04 0.89 0.82 2jrrA6 GLY 26 H -0.06 0.19 -1.12 -0.55 8.43 6.89 2jrrA6 GLY 26 HA2 -0.13 -0.01 0.28 -0.51 4.01 3.64 2jrrA6 GLY 26 HA3 -0.41 0.10 0.68 -0.51 4.01 3.88 2jrrA6 HIS 27 H -0.52 0.43 0.15 -0.55 8.41 7.94 2jrrA6 HIS 27 HA -0.01 0.12 0.73 -0.75 4.63 4.72 2jrrA6 HIS 27 HB2 -0.02 0.04 -0.13 -0.04 3.26 3.12 2jrrA6 HIS 27 HB3 -0.05 0.03 -0.17 -0.04 3.20 2.96 2jrrA6 HIS 27 HD2 -0.06 -0.02 -0.11 -0.04 6.97 6.73 2jrrA6 HIS 27 HE1 0.06 -0.13 -0.22 -0.04 7.75 7.42 2jrrA6 PRO 28 HA 0.02 -0.08 0.34 -0.51 4.44 4.22 2jrrA6 PRO 28 HB2 0.04 0.04 0.20 -0.04 2.28 2.52 2jrrA6 PRO 28 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 2jrrA6 PRO 28 HG2 0.02 0.03 0.06 -0.04 2.03 2.09 2jrrA6 PRO 28 HG3 0.00 0.01 0.01 -0.04 2.03 2.01 2jrrA6 PRO 28 HD2 0.04 0.12 0.12 -0.04 3.68 3.92 2jrrA6 PRO 28 HD3 0.01 0.14 0.01 -0.04 3.65 3.77 2jrrA6 ARG 29 H 0.06 0.16 0.38 -0.55 8.46 8.52 2jrrA6 ARG 29 HA -0.05 -0.10 0.21 -0.75 4.34 3.64 2jrrA6 ARG 29 HB2 0.04 -0.08 -0.16 -0.04 1.90 1.66 2jrrA6 ARG 29 HB3 0.09 0.33 -0.00 -0.04 1.80 2.17 2jrrA6 ARG 29 HG2 0.08 -0.06 -0.16 -0.04 1.67 1.49 2jrrA6 ARG 29 HG3 0.27 -0.04 -0.07 -0.04 1.67 1.79 2jrrA6 ARG 29 HD2 0.17 0.10 0.08 -0.04 3.22 3.53 2jrrA6 ARG 29 HD3 0.29 -0.03 -0.34 -0.04 3.22 3.09 2jrrA6 VAL 30 H -0.04 0.41 0.21 -0.55 8.24 8.26 2jrrA6 VAL 30 HA 0.10 0.11 0.49 -0.75 4.13 4.07 2jrrA6 VAL 30 HB -0.19 0.10 0.03 -0.04 2.12 2.02 2jrrA6 VAL 30 HG13 -0.14 0.08 0.06 -0.04 0.97 0.94 2jrrA6 VAL 30 HG23 -0.05 0.00 -0.02 -0.04 0.95 0.84 2jrrA6 TRP 31 H 0.30 0.17 0.10 -0.55 7.97 7.99 2jrrA6 TRP 31 HA -0.03 0.26 0.82 -0.75 4.62 4.92 2jrrA6 TRP 31 HB2 -0.02 -0.01 0.07 -0.04 3.23 3.24 2jrrA6 TRP 31 HB3 -0.02 0.02 -0.09 -0.04 3.23 3.09 2jrrA6 TRP 31 HD1 -0.01 0.03 -0.17 -0.04 7.22 7.03 2jrrA6 TRP 31 HE1 -0.01 0.04 -0.11 -0.04 10.20 10.08 2jrrA6 TRP 31 HE3 -0.03 -0.02 -0.24 -0.04 7.59 7.26 2jrrA6 TRP 31 HZ2 -0.01 0.02 -0.06 -0.04 7.44 7.35 2jrrA6 TRP 31 HZ3 -0.02 0.04 -0.11 -0.04 7.13 6.99 2jrrA6 TRP 31 HH2 -0.01 0.01 -0.04 -0.04 7.19 7.10 2jrrA6 LEU 32 H 0.04 0.64 0.35 -0.55 8.37 8.86 2jrrA6 LEU 32 HA 0.07 0.18 0.91 -0.75 4.35 4.75 2jrrA6 LEU 32 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 2jrrA6 LEU 32 HB3 0.03 -0.00 0.02 -0.04 1.64 1.65 2jrrA6 LEU 32 HG 0.04 0.04 -0.10 -0.04 1.64 1.58 2jrrA6 LEU 32 HD13 -0.02 -0.04 -0.23 -0.04 0.93 0.60 2jrrA6 LEU 32 HD23 0.07 -0.02 -0.12 -0.04 0.89 0.77 2jrrA6 GLN 33 H 0.04 0.19 0.14 -0.55 8.47 8.29 2jrrA6 GLN 33 HA 0.05 0.29 0.96 -0.75 4.36 4.92 2jrrA6 GLN 33 HB2 0.04 0.00 -0.08 -0.04 2.15 2.07 2jrrA6 GLN 33 HB3 0.02 -0.02 0.09 -0.04 2.02 2.06 2jrrA6 GLN 33 HG2 0.01 -0.03 -0.07 -0.04 2.40 2.27 2jrrA6 GLN 33 HG3 0.01 0.10 -0.27 -0.04 2.39 2.18 2jrrA6 GLN 33 HE21 0.02 -0.08 -0.05 -0.04 6.97 6.82 2jrrA6 GLN 33 HE22 0.01 0.08 -0.01 -0.04 7.69 7.73 2jrrA6 ILE 34 H 0.03 0.43 0.20 -0.55 8.25 8.36 2jrrA6 ILE 34 HA -0.01 0.13 0.45 -0.75 4.18 3.99 2jrrA6 ILE 34 HB 0.03 -0.08 0.04 -0.04 1.89 1.84 2jrrA6 ILE 34 HG12 0.08 -0.02 -0.12 -0.04 1.49 1.39 2jrrA6 ILE 34 HG13 0.04 0.19 -0.04 -0.04 1.21 1.36 2jrrA6 ILE 34 HG23 0.03 -0.03 -0.42 -0.04 0.93 0.47 2jrrA6 ILE 34 HD13 0.09 -0.01 -0.28 -0.04 0.88 0.64 2jrrA6 PRO 35 HA -0.06 0.11 0.68 -0.51 4.44 4.67 2jrrA6 PRO 35 HB2 -0.14 -0.11 0.10 -0.04 2.28 2.09 2jrrA6 PRO 35 HB3 -0.11 0.11 0.13 -0.04 2.02 2.12 2jrrA6 PRO 35 HG2 -0.33 -0.08 0.26 -0.04 2.03 1.84 2jrrA6 PRO 35 HG3 -0.25 0.10 0.18 -0.04 2.03 2.02 2jrrA6 PRO 35 HD2 -0.14 0.10 -0.02 -0.04 3.68 3.58 2jrrA6 PRO 35 HD3 -0.11 0.28 0.26 -0.04 3.65 4.04 2jrrA6 GLU 36 H -0.03 0.26 0.16 -0.55 8.60 8.44 2jrrA6 GLU 36 HA -0.01 0.06 0.27 -0.75 4.29 3.86 2jrrA6 GLU 36 HB2 -0.00 0.06 0.09 -0.04 2.09 2.20 2jrrA6 GLU 36 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.03 2jrrA6 GLU 36 HG2 -0.00 0.02 -0.19 -0.04 2.34 2.13 2jrrA6 GLU 36 HG3 0.00 -0.01 0.01 -0.04 2.34 2.31 2jrrA6 ASP 37 H -0.05 0.04 -0.22 -0.55 8.40 7.63 2jrrA6 ASP 37 HA -0.02 0.10 0.35 -0.75 4.63 4.31 2jrrA6 ASP 37 HB2 -0.03 0.07 0.03 -0.04 2.71 2.73 2jrrA6 ASP 37 HB3 -0.03 0.00 0.08 -0.04 2.70 2.71 2jrrA6 THR 38 H -0.12 0.09 -0.32 -0.55 8.28 7.37 2jrrA6 THR 38 HA -0.04 0.17 0.79 -0.75 4.39 4.57 2jrrA6 THR 38 HB -0.80 0.02 0.07 -0.04 4.32 3.57 2jrrA6 THR 38 HG23 -0.32 -0.01 0.02 -0.04 1.22 0.87 2jrrA6 GLY 39 H -0.10 0.60 0.16 -0.55 8.43 8.55 2jrrA6 GLY 39 HA2 0.06 -0.00 0.33 -0.51 4.01 3.89 2jrrA6 GLY 39 HA3 0.15 0.03 0.80 -0.51 4.01 4.48 2jrrA6 TRP 40 H -0.25 0.17 0.03 -0.55 7.97 7.37 2jrrA6 TRP 40 HA 0.05 0.25 0.85 -0.75 4.62 5.01 2jrrA6 TRP 40 HB2 0.02 0.03 -0.19 -0.04 3.23 3.06 2jrrA6 TRP 40 HB3 0.02 0.03 -0.32 -0.04 3.23 2.91 2jrrA6 TRP 40 HD1 0.01 0.10 -0.38 -0.04 7.22 6.91 2jrrA6 TRP 40 HE1 0.00 0.05 -0.06 -0.04 10.20 10.15 2jrrA6 TRP 40 HE3 0.01 0.04 -0.50 -0.04 7.59 7.11 2jrrA6 TRP 40 HZ2 -0.00 0.01 -0.05 -0.04 7.44 7.36 2jrrA6 TRP 40 HZ3 -0.00 -0.02 -0.18 -0.04 7.13 6.90 2jrrA6 TRP 40 HH2 -0.00 0.01 -0.07 -0.04 7.19 7.08 2jrrA6 VAL 41 H 0.32 0.65 0.33 -0.55 8.24 8.98 2jrrA6 VAL 41 HA -0.09 0.16 0.88 -0.75 4.13 4.32 2jrrA6 VAL 41 HB 0.00 -0.03 -0.07 -0.04 2.12 1.98 2jrrA6 VAL 41 HG13 0.15 0.01 -0.15 -0.04 0.97 0.93 2jrrA6 VAL 41 HG23 0.01 0.02 -0.01 -0.04 0.95 0.94 2jrrA6 GLU 42 H 0.10 0.19 0.15 -0.55 8.60 8.49 2jrrA6 GLU 42 HA 0.20 0.35 1.06 -0.75 4.29 5.15 2jrrA6 GLU 42 HB2 0.14 0.05 -0.14 -0.04 2.09 2.10 2jrrA6 GLU 42 HB3 0.38 -0.01 -0.12 -0.04 1.99 2.20 2jrrA6 GLU 42 HG2 0.08 -0.02 -0.06 -0.04 2.34 2.30 2jrrA6 GLU 42 HG3 0.15 0.03 -0.07 -0.04 2.34 2.40 2jrrA6 CYS 43 H 0.15 0.71 0.19 -0.55 8.50 9.00 2jrrA6 CYS 43 HA 0.08 0.19 0.62 -0.75 4.58 4.72 2jrrA6 CYS 43 HB2 0.19 0.12 0.03 -0.04 2.97 3.26 2jrrA6 CYS 43 HB3 0.16 -0.19 0.15 -0.04 2.97 3.05 2jrrA6 PRO 44 HA -0.13 0.09 0.30 -0.51 4.44 4.20 2jrrA6 PRO 44 HB2 -0.88 0.04 0.00 -0.04 2.28 1.40 2jrrA6 PRO 44 HB3 -0.32 0.05 0.11 -0.04 2.02 1.81 2jrrA6 PRO 44 HG2 -0.13 0.04 0.11 -0.04 2.03 2.01 2jrrA6 PRO 44 HG3 -0.09 0.08 0.12 -0.04 2.03 2.10 2jrrA6 PRO 44 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 2jrrA6 PRO 44 HD3 0.00 0.46 0.47 -0.04 3.65 4.54 2jrrA6 TYR 45 H 0.04 0.10 -0.39 -0.55 8.29 7.49 2jrrA6 TYR 45 HA 0.11 0.23 0.80 -0.75 4.56 4.94 2jrrA6 TYR 45 HB2 0.15 0.03 -0.01 -0.04 3.06 3.19 2jrrA6 TYR 45 HB3 0.33 0.02 0.12 -0.04 2.98 3.41 2jrrA6 TYR 45 HD2 0.00 0.01 -0.03 -0.04 7.15 7.09 2jrrA6 TYR 45 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 2jrrA6 CYS 46 H 0.13 0.20 -0.25 -0.55 8.50 8.02 2jrrA6 CYS 46 HA 0.09 0.13 0.44 -0.75 4.58 4.49 2jrrA6 CYS 46 HB2 0.24 0.10 -0.24 -0.04 2.97 3.03 2jrrA6 CYS 46 HB3 0.17 -0.07 -0.06 -0.04 2.97 2.97 2jrrA6 ASP 47 H 0.06 0.26 0.12 -0.55 8.40 8.29 2jrrA6 ASP 47 HA 0.02 0.04 0.26 -0.75 4.63 4.20 2jrrA6 ASP 47 HB2 0.01 0.13 -0.26 -0.04 2.71 2.56 2jrrA6 ASP 47 HB3 0.00 0.00 0.16 -0.04 2.70 2.83 2jrrA6 CYS 48 H 0.07 -0.05 -0.38 -0.55 8.50 7.59 2jrrA6 CYS 48 HA -0.10 0.28 0.85 -0.75 4.58 4.85 2jrrA6 CYS 48 HB2 0.16 -0.13 -0.02 -0.04 2.97 2.94 2jrrA6 CYS 48 HB3 -0.36 0.05 -0.06 -0.04 2.97 2.56 2jrrA6 LYS 49 H -0.23 0.55 0.30 -0.55 8.42 8.48 2jrrA6 LYS 49 HA 0.08 0.22 1.00 -0.75 4.32 4.87 2jrrA6 LYS 49 HB2 -0.05 -0.02 -0.07 -0.04 1.87 1.69 2jrrA6 LYS 49 HB3 -0.14 0.17 0.08 -0.04 1.79 1.86 2jrrA6 LYS 49 HG2 -0.07 -0.08 -0.34 -0.04 1.46 0.93 2jrrA6 LYS 49 HG3 0.16 0.00 -0.20 -0.04 1.46 1.38 2jrrA6 LYS 49 HD2 -0.42 0.01 -0.14 -0.04 1.69 1.10 2jrrA6 LYS 49 HD3 -0.29 -0.02 -0.17 -0.04 1.68 1.16 2jrrA6 LYS 49 HE2 -0.59 -0.03 -0.19 -0.04 2.99 2.15 2jrrA6 LYS 49 HE3 -1.86 -0.00 -0.19 -0.04 2.99 0.90 2jrrA6 TYR 50 H 0.27 0.71 0.34 -0.55 8.29 9.06 2jrrA6 TYR 50 HA 0.06 0.24 1.11 -0.75 4.56 5.22 2jrrA6 TYR 50 HB2 0.07 -0.07 0.09 -0.04 3.06 3.11 2jrrA6 TYR 50 HB3 0.05 0.05 -0.02 -0.04 2.98 3.02 2jrrA6 TYR 50 HD2 0.03 0.06 -0.13 -0.04 7.15 7.07 2jrrA6 TYR 50 HE2 0.00 -0.02 -0.14 -0.04 6.85 6.66 2jrrA6 VAL 51 H 0.13 0.59 0.21 -0.55 8.24 8.63 2jrrA6 VAL 51 HA 0.24 0.20 0.99 -0.75 4.13 4.81 2jrrA6 VAL 51 HB 0.08 -0.06 -0.10 -0.04 2.12 1.99 2jrrA6 VAL 51 HG13 0.09 0.03 -0.34 -0.04 0.97 0.72 2jrrA6 VAL 51 HG23 0.06 0.00 -0.20 -0.04 0.95 0.78 2jrrA6 LEU 52 H 0.14 0.71 0.22 -0.55 8.37 8.89 2jrrA6 LEU 52 HA 0.08 0.17 0.60 -0.75 4.35 4.45 2jrrA6 LEU 52 HB2 0.07 -0.02 -0.14 -0.04 1.64 1.50 2jrrA6 LEU 52 HB3 0.07 -0.07 0.04 -0.04 1.64 1.63 2jrrA6 LEU 52 HG 0.04 0.02 -0.44 -0.04 1.64 1.22 2jrrA6 LEU 52 HD13 0.05 0.03 -0.36 -0.04 0.93 0.60 2jrrA6 LEU 52 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.71 2jrrA6 LYS 53 H 0.06 0.71 0.27 -0.55 8.42 8.91 2jrrA6 LYS 53 HA 0.05 -0.02 0.49 -0.75 4.32 4.08 2jrrA6 LYS 53 HB2 0.06 0.04 0.01 -0.04 1.87 1.94 2jrrA6 LYS 53 HB3 0.06 -0.00 0.20 -0.04 1.79 2.00 2jrrA6 LYS 53 HG2 0.07 0.01 -0.19 -0.04 1.46 1.30 2jrrA6 LYS 53 HG3 0.07 -0.01 0.01 -0.04 1.46 1.49 2jrrA6 LYS 53 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.66 2jrrA6 LYS 53 HD3 0.09 -0.00 -0.03 -0.04 1.68 1.70 2jrrA6 LYS 53 HE2 0.07 0.01 -0.04 -0.04 2.99 2.99 2jrrA6 LYS 53 HE3 0.06 0.03 -0.16 -0.04 2.99 2.87 2jrrA6 GLY 54 H 0.01 0.17 0.19 -0.55 8.43 8.26 2jrrA6 GLY 54 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 2jrrA6 GLY 54 HA3 0.02 0.19 0.79 -0.51 4.01 4.50 2jrrA6 SER 55 H 0.02 0.38 -0.10 -0.55 8.46 8.22 2jrrA6 SER 55 HA 0.01 0.16 0.60 -0.75 4.49 4.50 2jrrA6 SER 55 HB2 0.05 0.11 0.20 -0.04 3.95 4.28 2jrrA6 SER 55 HB3 0.04 0.03 0.17 -0.04 3.93 4.13 2jrrA6 LYS 56 H 0.02 0.24 0.14 -0.55 8.42 8.26 2jrrA6 LYS 56 HA -0.03 0.10 0.29 -0.75 4.32 3.93 2jrrA6 LYS 56 HB2 0.02 0.02 0.08 -0.04 1.87 1.95 2jrrA6 LYS 56 HB3 0.01 0.01 0.12 -0.04 1.79 1.89 2jrrA6 LYS 56 HG2 0.05 -0.02 -0.01 -0.04 1.46 1.44 2jrrA6 LYS 56 HG3 0.07 0.06 -0.18 -0.04 1.46 1.37 2jrrA6 LYS 56 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.64 2jrrA6 LYS 56 HD3 0.03 -0.03 0.03 -0.04 1.68 1.66 2jrrA6 LYS 56 HE2 0.05 0.28 0.04 -0.04 2.99 3.32 2jrrA6 LYS 56 HE3 0.09 -0.03 0.04 -0.04 2.99 3.05 2jrrA6 ALA 57 H 0.07 0.06 -0.32 -0.55 8.40 7.68 2jrrA6 ALA 57 HA 0.07 0.11 0.46 -0.75 4.34 4.23 2jrrA6 ALA 57 HB3 0.18 0.06 0.03 -0.04 1.41 1.64 2jrrA6 ASP 58 H 0.02 0.30 -0.25 -0.55 8.40 7.93 2jrrA6 ASP 58 HA 0.03 0.06 0.44 -0.75 4.63 4.40 2jrrA6 ASP 58 HB2 0.03 0.09 0.04 -0.04 2.71 2.83 2jrrA6 ASP 58 HB3 -0.03 0.16 0.13 -0.04 2.70 2.92 2jrrA6 ALA 59 H -0.05 0.24 -0.83 -0.55 8.40 7.21 2jrrA6 ALA 59 HA -0.59 0.06 0.32 -0.75 4.34 3.37 2jrrA6 ALA 59 HB3 -0.10 0.02 0.10 -0.04 1.41 1.39 2jrrA6 LEU 60 H 0.08 0.24 -0.89 -0.55 8.37 7.26 2jrrA6 LEU 60 HA 0.06 0.02 0.38 -0.75 4.35 4.06 2jrrA6 LEU 60 HB2 0.04 -0.11 0.06 -0.04 1.64 1.59 2jrrA6 LEU 60 HB3 0.04 0.03 0.04 -0.04 1.64 1.71 2jrrA6 LEU 60 HG 0.11 0.19 0.01 -0.04 1.64 1.91 2jrrA6 LEU 60 HD13 0.08 -0.01 -0.15 -0.04 0.93 0.81 2jrrA6 LEU 60 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.86 2jrrA6 GLU 61 H 0.05 0.05 0.09 -0.55 8.60 8.24 2jrrA6 GLU 61 HA 0.04 -0.06 0.40 -0.75 4.29 3.92 2jrrA6 GLU 61 HB2 0.00 -0.02 0.02 -0.04 2.09 2.05 2jrrA6 GLU 61 HB3 -0.01 -0.00 -0.01 -0.04 1.99 1.93 2jrrA6 GLU 61 HG2 -0.05 0.05 -0.37 -0.04 2.34 1.93 2jrrA6 GLU 61 HG3 -0.12 -0.04 0.13 -0.04 2.34 2.26 2jrrA6 HIS 62 H 0.11 0.11 0.06 -0.55 8.41 8.15 2jrrA6 HIS 62 HA -0.06 0.20 0.59 -0.75 4.63 4.61 2jrrA6 HIS 62 HB2 -0.03 0.00 0.10 -0.04 3.26 3.30 2jrrA6 HIS 62 HB3 -0.04 -0.00 0.16 -0.04 3.20 3.28 2jrrA6 HIS 62 HD2 -0.04 0.03 0.01 -0.04 6.97 6.93 2jrrA6 HIS 62 HE1 -0.07 -0.00 0.02 -0.04 7.75 7.65 2jrrA6 HIS 63 H -0.00 0.41 -0.92 -0.55 8.41 7.36 2jrrA6 HIS 63 HA -0.00 0.12 0.63 -0.75 4.63 4.63 2jrrA6 HIS 63 HB2 -0.03 -0.10 -0.04 -0.04 3.26 3.05 2jrrA6 HIS 63 HB3 -0.10 0.10 -0.02 -0.04 3.20 3.13 2jrrA6 HIS 63 HD2 0.04 -0.02 0.03 -0.04 6.97 6.98 2jrrA6 HIS 63 HE1 0.01 -0.02 0.02 -0.04 7.75 7.71 2jrrA6 HIS 64 H -0.37 0.02 -0.44 -0.55 8.41 7.07 2jrrA6 HIS 64 HA -0.08 -0.06 0.33 -0.75 4.63 4.06 2jrrA6 HIS 64 HB2 -0.16 0.24 0.24 -0.04 3.26 3.55 2jrrA6 HIS 64 HB3 -0.03 -0.00 0.06 -0.04 3.20 3.18 2jrrA6 HIS 64 HD2 -0.13 -0.02 -0.00 -0.04 6.97 6.77 2jrrA6 HIS 64 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 2jrrA6 HIS 65 H 0.19 0.05 0.07 -0.55 8.41 8.18 2jrrA6 HIS 65 HA -0.16 0.22 0.68 -0.75 4.63 4.62 2jrrA6 HIS 65 HB2 -0.00 -0.02 -0.02 -0.04 3.26 3.18 2jrrA6 HIS 65 HB3 -0.06 -0.07 0.05 -0.04 3.20 3.07 2jrrA6 HIS 65 HD2 -0.07 -0.11 -0.08 -0.04 6.97 6.66 2jrrA6 HIS 65 HE1 -0.02 0.05 0.09 -0.04 7.75 7.83 2jrrA6 HIS 66 H -0.15 0.14 0.07 -0.55 8.41 7.92 2jrrA6 HIS 66 HA -0.08 0.09 0.44 -0.75 4.63 4.33 2jrrA6 HIS 66 HB2 0.04 -0.01 0.20 -0.04 3.26 3.45 2jrrA6 HIS 66 HB3 -0.02 0.02 0.07 -0.04 3.20 3.23 2jrrA6 HIS 66 HD2 -0.02 0.05 -0.05 -0.04 6.97 6.89 2jrrA6 HIS 66 HE1 0.03 -0.00 0.01 -0.04 7.75 7.74 2jrrA6 HIS 67 H -0.32 0.29 0.20 -0.55 8.41 8.04 2jrrA6 HIS 67 HA 0.06 0.17 0.44 -0.75 4.63 4.55 2jrrA6 HIS 67 HB2 0.03 -0.01 0.05 -0.04 3.26 3.29 2jrrA6 HIS 67 HB3 0.05 0.01 -0.03 -0.04 3.20 3.19 2jrrA6 HIS 67 HD2 0.01 -0.02 0.03 -0.04 6.97 6.95 2jrrA6 HIS 67 HE1 -0.03 0.02 0.01 -0.04 7.75 7.70