============================================================================= 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 13.169 11.450 -1.251 -99.200 -91.000 TRP 31 1.040 12.532 -1.519 1.809 -99.200 -91.000 TRP6 31 1.020 12.016 -2.828 -0.086 -99.200 -91.000 TRP 40 1.040 -5.683 2.967 3.661 -99.200 -91.000 TRP6 40 1.020 -4.686 4.312 5.325 -99.200 -91.000 TYR 45 0.840 9.275 11.708 6.286 -99.200 -91.000 TYR 50 0.840 3.931 4.606 -1.559 -99.200 -91.000 HIS 62 0.900 -13.843 0.099 -14.069 -99.200 -91.000 HIS 63 0.900 -18.622 -0.846 -6.791 -99.200 -91.000 HIS 64 0.900 -14.489 -6.744 -9.129 -99.200 -91.000 HIS 65 0.900 -21.543 -8.385 -6.077 -99.200 -91.000 HIS 66 0.900 -18.543 -12.851 -7.075 -99.200 -91.000 HIS 67 0.900 -20.987 -16.438 -11.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrrA1 MET 1 HA -0.00 0.02 0.22 -0.75 4.52 4.00 2jrrA1 MET 1 HB2 -0.00 -0.05 0.06 -0.04 2.15 2.11 2jrrA1 MET 1 HB3 -0.00 0.03 -0.02 -0.04 2.03 2.00 2jrrA1 MET 1 HG2 -0.00 0.01 0.02 -0.04 2.63 2.62 2jrrA1 MET 1 HG3 -0.00 0.02 0.04 -0.04 2.56 2.58 2jrrA1 MET 1 HE3 -0.00 0.01 0.02 -0.04 2.10 2.08 2jrrA1 THR 2 H -0.00 0.21 0.10 -0.55 8.28 8.04 2jrrA1 THR 2 HA -0.00 0.13 0.41 -0.75 4.39 4.17 2jrrA1 THR 2 HB -0.00 0.06 0.14 -0.04 4.32 4.48 2jrrA1 THR 2 HG23 0.00 0.01 0.04 -0.04 1.22 1.23 2jrrA1 ILE 3 H -0.01 0.13 -0.61 -0.55 8.25 7.22 2jrrA1 ILE 3 HA -0.01 -0.02 0.20 -0.75 4.18 3.59 2jrrA1 ILE 3 HB -0.02 -0.04 0.16 -0.04 1.89 1.95 2jrrA1 ILE 3 HG12 -0.01 -0.09 -0.07 -0.04 1.49 1.28 2jrrA1 ILE 3 HG13 -0.01 0.09 -0.57 -0.04 1.21 0.68 2jrrA1 ILE 3 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.84 2jrrA1 ILE 3 HD13 -0.01 0.06 -0.04 -0.04 0.88 0.85 2jrrA1 GLN 4 H -0.01 -0.18 -1.01 -0.55 8.47 6.72 2jrrA1 GLN 4 HA -0.01 -0.02 0.16 -0.75 4.36 3.75 2jrrA1 GLN 4 HB2 -0.02 0.18 -0.18 -0.04 2.15 2.09 2jrrA1 GLN 4 HB3 -0.02 -0.12 0.02 -0.04 2.02 1.86 2jrrA1 GLN 4 HG2 -0.01 0.02 -0.06 -0.04 2.40 2.31 2jrrA1 GLN 4 HG3 -0.01 -0.10 -0.28 -0.04 2.39 1.96 2jrrA1 GLN 4 HE21 -0.02 -0.01 -0.07 -0.04 6.97 6.83 2jrrA1 GLN 4 HE22 -0.02 -0.02 -0.09 -0.04 7.69 7.53 2jrrA1 ALA 5 H -0.02 0.07 -0.08 -0.55 8.40 7.82 2jrrA1 ALA 5 HA -0.02 0.21 0.62 -0.75 4.34 4.39 2jrrA1 ALA 5 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 2jrrA1 PRO 6 HA -0.07 0.20 0.55 -0.51 4.44 4.61 2jrrA1 PRO 6 HB2 -0.07 -0.02 0.22 -0.04 2.28 2.37 2jrrA1 PRO 6 HB3 -0.09 0.00 0.10 -0.04 2.02 1.99 2jrrA1 PRO 6 HG2 -0.06 0.03 0.06 -0.04 2.03 2.03 2jrrA1 PRO 6 HG3 -0.06 0.01 0.03 -0.04 2.03 1.97 2jrrA1 PRO 6 HD2 -0.04 0.11 0.09 -0.04 3.68 3.80 2jrrA1 PRO 6 HD3 -0.04 0.20 -0.08 -0.04 3.65 3.69 2jrrA1 GLU 7 H -0.08 0.54 0.25 -0.55 8.60 8.77 2jrrA1 GLU 7 HA -0.06 0.10 0.63 -0.75 4.29 4.20 2jrrA1 GLU 7 HB2 -0.05 0.09 0.03 -0.04 2.09 2.12 2jrrA1 GLU 7 HB3 -0.10 -0.10 0.16 -0.04 1.99 1.91 2jrrA1 GLU 7 HG2 -0.10 -0.06 -0.19 -0.04 2.34 1.94 2jrrA1 GLU 7 HG3 -0.05 0.04 -0.05 -0.04 2.34 2.24 2jrrA1 THR 8 H -0.07 0.26 0.20 -0.55 8.28 8.12 2jrrA1 THR 8 HA -0.10 0.30 0.69 -0.75 4.39 4.53 2jrrA1 THR 8 HB -0.04 -0.03 0.15 -0.04 4.32 4.36 2jrrA1 THR 8 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.04 2jrrA1 LYS 9 H -0.07 0.63 0.34 -0.55 8.42 8.77 2jrrA1 LYS 9 HA 0.01 0.11 0.82 -0.75 4.32 4.50 2jrrA1 LYS 9 HB2 -0.10 -0.02 -0.06 -0.04 1.87 1.66 2jrrA1 LYS 9 HB3 0.12 -0.00 -0.11 -0.04 1.79 1.76 2jrrA1 LYS 9 HG2 0.01 0.01 -0.01 -0.04 1.46 1.42 2jrrA1 LYS 9 HG3 -0.06 0.07 -0.58 -0.04 1.46 0.85 2jrrA1 LYS 9 HD2 -0.07 -0.02 -0.11 -0.04 1.69 1.45 2jrrA1 LYS 9 HD3 0.10 -0.03 -0.08 -0.04 1.68 1.63 2jrrA1 LYS 9 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 2jrrA1 LYS 9 HE3 -0.02 0.03 -0.08 -0.04 2.99 2.88 2jrrA1 ILE 10 H 0.04 0.17 0.12 -0.55 8.25 8.02 2jrrA1 ILE 10 HA 0.08 0.35 0.78 -0.75 4.18 4.64 2jrrA1 ILE 10 HB 0.03 -0.03 0.14 -0.04 1.89 1.99 2jrrA1 ILE 10 HG12 0.02 0.01 -0.05 -0.04 1.49 1.43 2jrrA1 ILE 10 HG13 0.04 0.02 -0.13 -0.04 1.21 1.10 2jrrA1 ILE 10 HG23 0.03 0.00 -0.24 -0.04 0.93 0.69 2jrrA1 ILE 10 HD13 0.02 -0.04 -0.09 -0.04 0.88 0.73 2jrrA1 VAL 11 H 0.08 0.67 0.34 -0.55 8.24 8.78 2jrrA1 VAL 11 HA 0.04 0.13 0.85 -0.75 4.13 4.40 2jrrA1 VAL 11 HB 0.03 0.16 -0.02 -0.04 2.12 2.24 2jrrA1 VAL 11 HG13 -0.03 -0.10 0.02 -0.04 0.97 0.82 2jrrA1 VAL 11 HG23 0.06 0.03 -0.14 -0.04 0.95 0.86 2jrrA1 ASP 12 H 0.01 0.11 0.18 -0.55 8.40 8.15 2jrrA1 ASP 12 HA 0.02 0.12 0.54 -0.75 4.63 4.55 2jrrA1 ASP 12 HB2 0.01 0.03 0.12 -0.04 2.71 2.82 2jrrA1 ASP 12 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 2jrrA1 LYS 13 H 0.01 -0.00 0.03 -0.55 8.42 7.91 2jrrA1 LYS 13 HA 0.02 0.21 0.85 -0.75 4.32 4.65 2jrrA1 LYS 13 HB2 0.04 0.02 0.06 -0.04 1.87 1.95 2jrrA1 LYS 13 HB3 0.05 -0.08 0.06 -0.04 1.79 1.78 2jrrA1 LYS 13 HG2 0.05 0.03 0.02 -0.04 1.46 1.52 2jrrA1 LYS 13 HG3 0.03 0.03 0.04 -0.04 1.46 1.52 2jrrA1 LYS 13 HD2 0.02 -0.06 -0.48 -0.04 1.69 1.13 2jrrA1 LYS 13 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 2jrrA1 LYS 13 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 2jrrA1 LYS 13 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 2jrrA1 SER 14 H 0.03 0.11 0.13 -0.55 8.46 8.18 2jrrA1 SER 14 HA 0.02 0.14 0.45 -0.75 4.49 4.35 2jrrA1 SER 14 HB2 0.02 -0.05 0.12 -0.04 3.95 4.00 2jrrA1 SER 14 HB3 0.01 0.15 0.10 -0.04 3.93 4.15 2jrrA1 ARG 15 H 0.07 0.02 0.00 -0.55 8.46 8.00 2jrrA1 ARG 15 HA 0.08 0.25 0.76 -0.75 4.34 4.68 2jrrA1 ARG 15 HB2 0.27 0.04 -0.15 -0.04 1.90 2.02 2jrrA1 ARG 15 HB3 0.10 -0.02 -0.01 -0.04 1.80 1.82 2jrrA1 ARG 15 HG2 0.14 -0.08 0.09 -0.04 1.67 1.77 2jrrA1 ARG 15 HG3 0.46 0.01 -0.05 -0.04 1.67 2.06 2jrrA1 ARG 15 HD2 -0.03 0.03 -0.08 -0.04 3.22 3.11 2jrrA1 ARG 15 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 2jrrA1 VAL 16 H -0.01 0.73 0.26 -0.55 8.24 8.67 2jrrA1 VAL 16 HA -0.25 0.11 0.74 -0.75 4.13 3.98 2jrrA1 VAL 16 HB -0.44 -0.03 0.13 -0.04 2.12 1.74 2jrrA1 VAL 16 HG13 -0.85 -0.01 -0.21 -0.04 0.97 -0.14 2jrrA1 VAL 16 HG23 -0.16 0.06 -0.18 -0.04 0.95 0.62 2jrrA1 ALA 17 H -0.73 0.17 0.09 -0.55 8.40 7.39 2jrrA1 ALA 17 HA -1.38 0.14 0.57 -0.75 4.34 2.92 2jrrA1 ALA 17 HB3 -1.60 0.00 0.10 -0.04 1.41 -0.12 2jrrA1 CYS 18 H -0.40 0.56 0.39 -0.55 8.50 8.50 2jrrA1 CYS 18 HA -0.22 0.11 0.60 -0.75 4.58 4.31 2jrrA1 CYS 18 HB2 -0.21 0.03 0.03 -0.04 2.97 2.78 2jrrA1 CYS 18 HB3 -0.07 0.06 0.04 -0.04 2.97 2.96 2jrrA1 ASP 19 H -0.14 0.09 0.16 -0.55 8.40 7.96 2jrrA1 ASP 19 HA -0.25 0.07 0.99 -0.75 4.63 4.69 2jrrA1 ASP 19 HB2 -0.70 0.01 0.14 -0.04 2.71 2.12 2jrrA1 ASP 19 HB3 -0.94 -0.01 0.04 -0.04 2.70 1.75 2jrrA1 GLY 20 H -0.35 0.25 0.23 -0.55 8.43 8.02 2jrrA1 GLY 20 HA2 -0.04 -0.04 0.37 -0.51 4.01 3.80 2jrrA1 GLY 20 HA3 -0.19 0.15 0.70 -0.51 4.01 4.16 2jrrA1 GLY 21 H 0.15 0.62 0.15 -0.55 8.43 8.80 2jrrA1 GLY 21 HA2 0.15 0.12 0.72 -0.51 4.01 4.49 2jrrA1 GLY 21 HA3 0.16 0.03 0.21 -0.51 4.01 3.90 2jrrA1 GLU 22 H 0.05 0.11 0.08 -0.55 8.60 8.29 2jrrA1 GLU 22 HA -0.07 0.19 0.64 -0.75 4.29 4.30 2jrrA1 GLU 22 HB2 -0.01 -0.00 0.06 -0.04 2.09 2.10 2jrrA1 GLU 22 HB3 -0.05 -0.07 0.08 -0.04 1.99 1.91 2jrrA1 GLU 22 HG2 -0.00 0.04 0.03 -0.04 2.34 2.36 2jrrA1 GLU 22 HG3 -0.02 0.05 0.05 -0.04 2.34 2.37 2jrrA1 GLY 23 H -0.18 0.17 0.07 -0.55 8.43 7.94 2jrrA1 GLY 23 HA2 -0.53 0.13 0.27 -0.51 4.01 3.38 2jrrA1 GLY 23 HA3 -0.19 0.05 0.28 -0.51 4.01 3.64 2jrrA1 ALA 24 H -0.08 0.04 -0.23 -0.55 8.40 7.58 2jrrA1 ALA 24 HA -0.04 0.18 0.44 -0.75 4.34 4.17 2jrrA1 ALA 24 HB3 -0.02 0.00 0.05 -0.04 1.41 1.40 2jrrA1 LEU 25 H -0.06 0.34 -0.88 -0.55 8.37 7.22 2jrrA1 LEU 25 HA 0.06 0.23 0.83 -0.75 4.35 4.71 2jrrA1 LEU 25 HB2 0.06 -0.19 0.17 -0.04 1.64 1.64 2jrrA1 LEU 25 HB3 0.17 0.01 0.21 -0.04 1.64 1.99 2jrrA1 LEU 25 HG 0.02 -0.10 -0.20 -0.04 1.64 1.33 2jrrA1 LEU 25 HD13 0.05 -0.00 0.03 -0.04 0.93 0.97 2jrrA1 LEU 25 HD23 0.06 0.07 -0.07 -0.04 0.89 0.92 2jrrA1 GLY 26 H -0.03 0.31 -0.39 -0.55 8.43 7.76 2jrrA1 GLY 26 HA2 -0.21 0.03 0.19 -0.51 4.01 3.51 2jrrA1 GLY 26 HA3 -0.34 0.03 0.93 -0.51 4.01 4.12 2jrrA1 HIS 27 H -0.13 0.48 -0.12 -0.55 8.41 8.09 2jrrA1 HIS 27 HA -0.09 -0.17 0.26 -0.75 4.63 3.88 2jrrA1 HIS 27 HB2 -0.06 0.37 -0.02 -0.04 3.26 3.51 2jrrA1 HIS 27 HB3 -0.05 -0.04 0.15 -0.04 3.20 3.22 2jrrA1 HIS 27 HD2 -0.11 -0.13 -0.71 -0.04 6.97 5.97 2jrrA1 HIS 27 HE1 -0.02 0.03 -0.13 -0.04 7.75 7.59 2jrrA1 PRO 28 HA 0.01 0.18 0.66 -0.51 4.44 4.79 2jrrA1 PRO 28 HB2 0.01 0.05 0.04 -0.04 2.28 2.34 2jrrA1 PRO 28 HB3 -0.01 0.03 -0.06 -0.04 2.02 1.95 2jrrA1 PRO 28 HG2 -0.02 0.07 -0.21 -0.04 2.03 1.83 2jrrA1 PRO 28 HG3 -0.06 -0.00 -0.08 -0.04 2.03 1.85 2jrrA1 PRO 28 HD2 -0.11 0.06 0.14 -0.04 3.68 3.73 2jrrA1 PRO 28 HD3 -0.13 -0.06 0.03 -0.04 3.65 3.45 2jrrA1 ARG 29 H -0.07 0.00 -0.17 -0.55 8.46 7.68 2jrrA1 ARG 29 HA -0.10 0.08 0.38 -0.75 4.34 3.95 2jrrA1 ARG 29 HB2 0.02 -0.03 -0.06 -0.04 1.90 1.79 2jrrA1 ARG 29 HB3 0.06 0.34 0.42 -0.04 1.80 2.58 2jrrA1 ARG 29 HG2 0.12 -0.02 -0.09 -0.04 1.67 1.64 2jrrA1 ARG 29 HG3 0.20 -0.03 -0.01 -0.04 1.67 1.79 2jrrA1 ARG 29 HD2 0.16 0.09 0.09 -0.04 3.22 3.52 2jrrA1 ARG 29 HD3 0.34 -0.05 -0.36 -0.04 3.22 3.11 2jrrA1 VAL 30 H -0.14 0.63 0.18 -0.55 8.24 8.36 2jrrA1 VAL 30 HA 0.14 0.16 0.74 -0.75 4.13 4.42 2jrrA1 VAL 30 HB 0.05 0.00 -0.08 -0.04 2.12 2.05 2jrrA1 VAL 30 HG13 0.03 -0.00 -0.21 -0.04 0.97 0.74 2jrrA1 VAL 30 HG23 -0.05 -0.02 -0.17 -0.04 0.95 0.66 2jrrA1 TRP 31 H 0.33 0.20 0.07 -0.55 7.97 8.02 2jrrA1 TRP 31 HA -0.06 0.35 0.87 -0.75 4.62 5.03 2jrrA1 TRP 31 HB2 -0.03 0.00 0.08 -0.04 3.23 3.25 2jrrA1 TRP 31 HB3 -0.04 -0.03 -0.18 -0.04 3.23 2.94 2jrrA1 TRP 31 HD1 -0.03 0.02 -0.21 -0.04 7.22 6.96 2jrrA1 TRP 31 HE1 -0.03 0.05 -0.12 -0.04 10.20 10.06 2jrrA1 TRP 31 HE3 -0.05 -0.04 -0.38 -0.04 7.59 7.08 2jrrA1 TRP 31 HZ2 -0.03 0.02 -0.04 -0.04 7.44 7.35 2jrrA1 TRP 31 HZ3 -0.04 0.05 -0.08 -0.04 7.13 7.02 2jrrA1 TRP 31 HH2 -0.03 0.01 -0.03 -0.04 7.19 7.10 2jrrA1 LEU 32 H -0.02 0.62 0.31 -0.55 8.37 8.73 2jrrA1 LEU 32 HA 0.07 0.16 0.92 -0.75 4.35 4.75 2jrrA1 LEU 32 HB2 0.01 0.00 0.08 -0.04 1.64 1.69 2jrrA1 LEU 32 HB3 0.05 0.05 -0.05 -0.04 1.64 1.64 2jrrA1 LEU 32 HG 0.07 0.04 -0.11 -0.04 1.64 1.61 2jrrA1 LEU 32 HD13 0.03 -0.06 -0.32 -0.04 0.93 0.55 2jrrA1 LEU 32 HD23 0.12 -0.01 -0.12 -0.04 0.89 0.84 2jrrA1 GLN 33 H 0.04 0.17 0.13 -0.55 8.47 8.26 2jrrA1 GLN 33 HA 0.03 0.09 0.57 -0.75 4.36 4.30 2jrrA1 GLN 33 HB2 0.03 -0.00 -0.00 -0.04 2.15 2.13 2jrrA1 GLN 33 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 2jrrA1 GLN 33 HG2 -0.01 -0.01 -0.10 -0.04 2.40 2.24 2jrrA1 GLN 33 HG3 -0.01 0.05 -0.44 -0.04 2.39 1.95 2jrrA1 GLN 33 HE21 -0.00 0.08 -0.10 -0.04 6.97 6.91 2jrrA1 GLN 33 HE22 0.01 -0.09 -0.05 -0.04 7.69 7.52 2jrrA1 ILE 34 H 0.01 0.67 0.17 -0.55 8.25 8.56 2jrrA1 ILE 34 HA -0.04 0.19 0.53 -0.75 4.18 4.11 2jrrA1 ILE 34 HB 0.02 -0.09 0.13 -0.04 1.89 1.91 2jrrA1 ILE 34 HG12 0.09 -0.01 -0.17 -0.04 1.49 1.36 2jrrA1 ILE 34 HG13 0.03 0.18 0.04 -0.04 1.21 1.42 2jrrA1 ILE 34 HG23 0.02 -0.04 -0.43 -0.04 0.93 0.45 2jrrA1 ILE 34 HD13 0.09 -0.01 -0.26 -0.04 0.88 0.66 2jrrA1 PRO 35 HA -0.06 0.11 0.59 -0.51 4.44 4.57 2jrrA1 PRO 35 HB2 -0.12 -0.11 0.10 -0.04 2.28 2.11 2jrrA1 PRO 35 HB3 -0.10 0.12 0.10 -0.04 2.02 2.10 2jrrA1 PRO 35 HG2 -0.32 -0.19 0.26 -0.04 2.03 1.74 2jrrA1 PRO 35 HG3 -0.26 0.12 0.16 -0.04 2.03 2.01 2jrrA1 PRO 35 HD2 -0.24 0.24 0.27 -0.04 3.68 3.91 2jrrA1 PRO 35 HD3 -0.15 0.40 0.35 -0.04 3.65 4.21 2jrrA1 GLU 36 H -0.03 0.27 0.18 -0.55 8.60 8.48 2jrrA1 GLU 36 HA -0.01 0.05 0.37 -0.75 4.29 3.95 2jrrA1 GLU 36 HB2 -0.01 0.00 0.07 -0.04 2.09 2.10 2jrrA1 GLU 36 HB3 -0.00 0.05 0.07 -0.04 1.99 2.07 2jrrA1 GLU 36 HG2 0.00 0.03 0.02 -0.04 2.34 2.36 2jrrA1 GLU 36 HG3 -0.01 0.01 0.10 -0.04 2.34 2.40 2jrrA1 ASP 37 H -0.05 -0.03 -0.57 -0.55 8.40 7.20 2jrrA1 ASP 37 HA -0.02 0.10 0.38 -0.75 4.63 4.34 2jrrA1 ASP 37 HB2 -0.08 0.00 -0.01 -0.04 2.71 2.57 2jrrA1 ASP 37 HB3 -0.04 0.06 0.05 -0.04 2.70 2.73 2jrrA1 THR 38 H -0.11 0.29 -0.19 -0.55 8.28 7.72 2jrrA1 THR 38 HA 0.03 0.23 0.82 -0.75 4.39 4.71 2jrrA1 THR 38 HB -0.14 0.02 -0.08 -0.04 4.32 4.07 2jrrA1 THR 38 HG23 -0.83 -0.06 0.07 -0.04 1.22 0.36 2jrrA1 GLY 39 H -0.14 0.50 0.27 -0.55 8.43 8.51 2jrrA1 GLY 39 HA2 0.03 0.00 0.24 -0.51 4.01 3.77 2jrrA1 GLY 39 HA3 0.12 -0.01 0.71 -0.51 4.01 4.32 2jrrA1 TRP 40 H -0.37 0.12 0.07 -0.55 7.97 7.23 2jrrA1 TRP 40 HA 0.05 0.42 0.99 -0.75 4.62 5.32 2jrrA1 TRP 40 HB2 0.02 0.01 -0.13 -0.04 3.23 3.09 2jrrA1 TRP 40 HB3 0.02 0.02 -0.29 -0.04 3.23 2.94 2jrrA1 TRP 40 HD1 0.01 0.09 -0.30 -0.04 7.22 6.97 2jrrA1 TRP 40 HE1 0.01 0.04 -0.08 -0.04 10.20 10.12 2jrrA1 TRP 40 HE3 0.02 -0.02 -0.46 -0.04 7.59 7.09 2jrrA1 TRP 40 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.37 2jrrA1 TRP 40 HZ3 0.01 -0.04 -0.11 -0.04 7.13 6.95 2jrrA1 TRP 40 HH2 0.01 0.01 -0.06 -0.04 7.19 7.11 2jrrA1 VAL 41 H 0.38 0.53 0.25 -0.55 8.24 8.85 2jrrA1 VAL 41 HA 0.10 0.08 0.49 -0.75 4.13 4.05 2jrrA1 VAL 41 HB 0.02 0.08 -0.15 -0.04 2.12 2.03 2jrrA1 VAL 41 HG13 0.22 0.02 -0.12 -0.04 0.97 1.06 2jrrA1 VAL 41 HG23 0.07 -0.00 -0.04 -0.04 0.95 0.93 2jrrA1 GLU 42 H 0.28 0.18 0.12 -0.55 8.60 8.63 2jrrA1 GLU 42 HA 0.15 0.35 0.94 -0.75 4.29 4.98 2jrrA1 GLU 42 HB2 0.26 -0.01 -0.00 -0.04 2.09 2.29 2jrrA1 GLU 42 HB3 0.10 -0.00 -0.20 -0.04 1.99 1.84 2jrrA1 GLU 42 HG2 0.05 0.06 -0.22 -0.04 2.34 2.20 2jrrA1 GLU 42 HG3 0.42 -0.07 -0.28 -0.04 2.34 2.36 2jrrA1 CYS 43 H 0.09 0.48 0.05 -0.55 8.50 8.56 2jrrA1 CYS 43 HA 0.14 0.27 0.89 -0.75 4.58 5.13 2jrrA1 CYS 43 HB2 0.16 -0.09 0.23 -0.04 2.97 3.22 2jrrA1 CYS 43 HB3 0.24 -0.03 0.04 -0.04 2.97 3.18 2jrrA1 PRO 44 HA -0.04 0.08 0.05 -0.51 4.44 4.01 2jrrA1 PRO 44 HB2 -0.20 0.06 0.12 -0.04 2.28 2.22 2jrrA1 PRO 44 HB3 -0.07 0.04 0.05 -0.04 2.02 2.00 2jrrA1 PRO 44 HG2 -0.44 0.04 -0.04 -0.04 2.03 1.55 2jrrA1 PRO 44 HG3 -0.10 0.07 0.04 -0.04 2.03 1.99 2jrrA1 PRO 44 HD2 0.07 0.08 0.13 -0.04 3.68 3.92 2jrrA1 PRO 44 HD3 0.03 0.26 0.10 -0.04 3.65 4.00 2jrrA1 TYR 45 H 0.15 0.12 -0.73 -0.55 8.29 7.28 2jrrA1 TYR 45 HA 0.03 0.25 0.89 -0.75 4.56 4.97 2jrrA1 TYR 45 HB2 0.05 -0.21 0.07 -0.04 3.06 2.93 2jrrA1 TYR 45 HB3 0.06 0.04 0.18 -0.04 2.98 3.22 2jrrA1 TYR 45 HD2 0.04 -0.03 -0.03 -0.04 7.15 7.08 2jrrA1 TYR 45 HE2 0.03 0.01 -0.06 -0.04 6.85 6.80 2jrrA1 CYS 46 H 0.20 0.10 -0.16 -0.55 8.50 8.10 2jrrA1 CYS 46 HA 0.06 0.17 0.81 -0.75 4.58 4.87 2jrrA1 CYS 46 HB2 0.10 0.02 0.32 -0.04 2.97 3.37 2jrrA1 CYS 46 HB3 0.06 -0.02 0.17 -0.04 2.97 3.14 2jrrA1 ASP 47 H 0.06 0.07 -0.27 -0.55 8.40 7.71 2jrrA1 ASP 47 HA 0.00 0.02 0.09 -0.75 4.63 3.99 2jrrA1 ASP 47 HB2 -0.02 0.27 -0.34 -0.04 2.71 2.58 2jrrA1 ASP 47 HB3 -0.04 -0.06 -0.01 -0.04 2.70 2.55 2jrrA1 CYS 48 H -0.01 -0.01 -0.26 -0.55 8.50 7.67 2jrrA1 CYS 48 HA -0.20 0.20 0.60 -0.75 4.58 4.42 2jrrA1 CYS 48 HB2 -0.15 -0.15 0.20 -0.04 2.97 2.83 2jrrA1 CYS 48 HB3 -0.63 0.08 0.03 -0.04 2.97 2.41 2jrrA1 LYS 49 H -0.21 0.52 0.17 -0.55 8.42 8.34 2jrrA1 LYS 49 HA -0.01 0.21 0.87 -0.75 4.32 4.64 2jrrA1 LYS 49 HB2 -0.10 0.03 -0.07 -0.04 1.87 1.69 2jrrA1 LYS 49 HB3 -0.11 -0.04 -0.00 -0.04 1.79 1.59 2jrrA1 LYS 49 HG2 -0.01 -0.03 -0.27 -0.04 1.46 1.10 2jrrA1 LYS 49 HG3 0.04 -0.03 -0.22 -0.04 1.46 1.21 2jrrA1 LYS 49 HD2 -0.31 0.01 -0.11 -0.04 1.69 1.24 2jrrA1 LYS 49 HD3 -0.24 0.00 -0.10 -0.04 1.68 1.31 2jrrA1 LYS 49 HE2 -0.70 -0.00 -0.14 -0.04 2.99 2.10 2jrrA1 LYS 49 HE3 -1.45 -0.03 -0.16 -0.04 2.99 1.30 2jrrA1 TYR 50 H 0.13 0.70 0.33 -0.55 8.29 8.90 2jrrA1 TYR 50 HA 0.05 0.26 0.77 -0.75 4.56 4.89 2jrrA1 TYR 50 HB2 0.06 -0.06 0.17 -0.04 3.06 3.19 2jrrA1 TYR 50 HB3 0.03 0.03 0.01 -0.04 2.98 3.02 2jrrA1 TYR 50 HD2 0.02 0.06 -0.06 -0.04 7.15 7.13 2jrrA1 TYR 50 HE2 -0.02 -0.04 -0.05 -0.04 6.85 6.70 2jrrA1 VAL 51 H 0.13 0.50 0.27 -0.55 8.24 8.60 2jrrA1 VAL 51 HA 0.20 0.26 0.99 -0.75 4.13 4.83 2jrrA1 VAL 51 HB 0.07 -0.08 -0.07 -0.04 2.12 2.00 2jrrA1 VAL 51 HG13 0.09 0.05 -0.27 -0.04 0.97 0.80 2jrrA1 VAL 51 HG23 0.08 0.02 -0.14 -0.04 0.95 0.87 2jrrA1 LEU 52 H 0.11 0.67 0.26 -0.55 8.37 8.87 2jrrA1 LEU 52 HA 0.06 0.16 0.54 -0.75 4.35 4.36 2jrrA1 LEU 52 HB2 0.05 -0.00 -0.06 -0.04 1.64 1.58 2jrrA1 LEU 52 HB3 0.05 -0.13 0.07 -0.04 1.64 1.59 2jrrA1 LEU 52 HG 0.03 0.13 -0.31 -0.04 1.64 1.45 2jrrA1 LEU 52 HD13 0.03 0.01 -0.22 -0.04 0.93 0.71 2jrrA1 LEU 52 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.74 2jrrA1 LYS 53 H 0.04 0.58 0.24 -0.55 8.42 8.72 2jrrA1 LYS 53 HA 0.03 -0.04 0.33 -0.75 4.32 3.88 2jrrA1 LYS 53 HB2 0.02 0.09 -0.04 -0.04 1.87 1.90 2jrrA1 LYS 53 HB3 0.02 0.03 0.24 -0.04 1.79 2.04 2jrrA1 LYS 53 HG2 0.01 0.01 -0.20 -0.04 1.46 1.23 2jrrA1 LYS 53 HG3 0.01 -0.02 -0.04 -0.04 1.46 1.37 2jrrA1 LYS 53 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 2jrrA1 LYS 53 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 2jrrA1 LYS 53 HE2 0.00 0.01 -0.03 -0.04 2.99 2.92 2jrrA1 LYS 53 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 2jrrA1 GLY 54 H 0.02 0.16 0.25 -0.55 8.43 8.31 2jrrA1 GLY 54 HA2 0.00 0.07 0.35 -0.51 4.01 3.92 2jrrA1 GLY 54 HA3 0.01 0.08 0.49 -0.51 4.01 4.08 2jrrA1 SER 55 H 0.03 0.47 -0.29 -0.55 8.46 8.13 2jrrA1 SER 55 HA 0.03 0.12 0.39 -0.75 4.49 4.28 2jrrA1 SER 55 HB2 0.04 0.03 0.00 -0.04 3.95 3.98 2jrrA1 SER 55 HB3 0.06 0.07 0.13 -0.04 3.93 4.16 2jrrA1 LYS 56 H 0.04 0.20 0.10 -0.55 8.42 8.21 2jrrA1 LYS 56 HA 0.03 0.14 0.40 -0.75 4.32 4.14 2jrrA1 LYS 56 HB2 0.03 0.01 0.10 -0.04 1.87 1.97 2jrrA1 LYS 56 HB3 0.05 0.09 -0.00 -0.04 1.79 1.89 2jrrA1 LYS 56 HG2 0.03 0.01 -0.02 -0.04 1.46 1.44 2jrrA1 LYS 56 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 2jrrA1 LYS 56 HD2 0.02 -0.01 0.02 -0.04 1.69 1.67 2jrrA1 LYS 56 HD3 0.03 0.05 -0.01 -0.04 1.68 1.72 2jrrA1 LYS 56 HE2 0.00 -0.01 0.02 -0.04 2.99 2.95 2jrrA1 LYS 56 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 2jrrA1 ALA 57 H 0.09 0.04 -0.19 -0.55 8.40 7.80 2jrrA1 ALA 57 HA 0.10 0.13 0.60 -0.75 4.34 4.42 2jrrA1 ALA 57 HB3 0.23 0.09 0.04 -0.04 1.41 1.73 2jrrA1 ASP 58 H 0.06 0.23 -0.64 -0.55 8.40 7.49 2jrrA1 ASP 58 HA 0.03 0.11 0.68 -0.75 4.63 4.69 2jrrA1 ASP 58 HB2 0.04 0.05 -0.02 -0.04 2.71 2.74 2jrrA1 ASP 58 HB3 0.03 0.09 0.07 -0.04 2.70 2.85 2jrrA1 ALA 59 H 0.03 0.22 -0.74 -0.55 8.40 7.37 2jrrA1 ALA 59 HA 0.02 0.16 0.57 -0.75 4.34 4.33 2jrrA1 ALA 59 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 2jrrA1 LEU 60 H 0.01 0.01 -0.58 -0.55 8.37 7.27 2jrrA1 LEU 60 HA 0.07 0.14 0.47 -0.75 4.35 4.28 2jrrA1 LEU 60 HB2 0.01 0.03 -0.00 -0.04 1.64 1.64 2jrrA1 LEU 60 HB3 0.02 -0.18 0.14 -0.04 1.64 1.58 2jrrA1 LEU 60 HG 0.03 0.02 -0.05 -0.04 1.64 1.59 2jrrA1 LEU 60 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 2jrrA1 LEU 60 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 2jrrA1 GLU 61 H 0.02 0.10 0.03 -0.55 8.60 8.21 2jrrA1 GLU 61 HA 0.05 -0.01 0.39 -0.75 4.29 3.96 2jrrA1 GLU 61 HB2 -0.23 0.30 0.23 -0.04 2.09 2.34 2jrrA1 GLU 61 HB3 -0.08 -0.01 0.07 -0.04 1.99 1.93 2jrrA1 GLU 61 HG2 -0.02 -0.11 -0.25 -0.04 2.34 1.92 2jrrA1 GLU 61 HG3 -0.05 0.03 -0.09 -0.04 2.34 2.19 2jrrA1 HIS 62 H -0.19 0.68 0.21 -0.55 8.41 8.57 2jrrA1 HIS 62 HA 0.07 -0.01 0.50 -0.75 4.63 4.43 2jrrA1 HIS 62 HB2 0.06 0.02 0.04 -0.04 3.26 3.34 2jrrA1 HIS 62 HB3 0.04 0.09 -0.06 -0.04 3.20 3.22 2jrrA1 HIS 62 HD2 0.08 0.13 -0.11 -0.04 6.97 7.03 2jrrA1 HIS 62 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.67 2jrrA1 HIS 63 H 0.21 0.05 0.10 -0.55 8.41 8.22 2jrrA1 HIS 63 HA 0.11 0.17 0.46 -0.75 4.63 4.62 2jrrA1 HIS 63 HB2 0.03 0.01 0.05 -0.04 3.26 3.31 2jrrA1 HIS 63 HB3 -0.03 -0.14 0.12 -0.04 3.20 3.11 2jrrA1 HIS 63 HD2 0.03 0.03 -0.22 -0.04 6.97 6.76 2jrrA1 HIS 63 HE1 -0.03 -0.02 -0.00 -0.04 7.75 7.65 2jrrA1 HIS 64 H -0.08 0.04 0.17 -0.55 8.41 7.99 2jrrA1 HIS 64 HA 0.12 0.18 0.68 -0.75 4.63 4.85 2jrrA1 HIS 64 HB2 0.08 -0.06 0.03 -0.04 3.26 3.28 2jrrA1 HIS 64 HB3 0.11 0.18 -0.07 -0.04 3.20 3.37 2jrrA1 HIS 64 HD2 0.03 0.16 -0.03 -0.04 6.97 7.08 2jrrA1 HIS 64 HE1 0.03 0.03 0.00 -0.04 7.75 7.77 2jrrA1 HIS 65 H -0.90 0.13 0.18 -0.55 8.41 7.27 2jrrA1 HIS 65 HA -0.39 0.01 0.35 -0.75 4.63 3.84 2jrrA1 HIS 65 HB2 -0.17 -0.10 -0.07 -0.04 3.26 2.89 2jrrA1 HIS 65 HB3 -0.12 0.23 -0.32 -0.04 3.20 2.95 2jrrA1 HIS 65 HD2 -0.11 0.08 -0.01 -0.04 6.97 6.88 2jrrA1 HIS 65 HE1 -0.11 -0.02 0.02 -0.04 7.75 7.60 2jrrA1 HIS 66 H 0.10 -0.06 -0.69 -0.55 8.41 7.20 2jrrA1 HIS 66 HA 0.04 0.00 0.23 -0.75 4.63 4.14 2jrrA1 HIS 66 HB2 -0.19 -0.13 0.19 -0.04 3.26 3.09 2jrrA1 HIS 66 HB3 -0.04 -0.04 0.02 -0.04 3.20 3.10 2jrrA1 HIS 66 HD2 -0.11 -0.09 -0.21 -0.04 6.97 6.52 2jrrA1 HIS 66 HE1 -0.23 -0.05 -0.02 -0.04 7.75 7.41 2jrrA1 HIS 67 H 0.01 0.07 0.07 -0.55 8.41 8.01 2jrrA1 HIS 67 HA 0.05 0.25 0.70 -0.75 4.63 4.88 2jrrA1 HIS 67 HB2 0.05 0.02 0.08 -0.04 3.26 3.38 2jrrA1 HIS 67 HB3 0.06 0.01 0.04 -0.04 3.20 3.26 2jrrA1 HIS 67 HD2 0.05 0.02 0.03 -0.04 6.97 7.02 2jrrA1 HIS 67 HE1 0.00 -0.00 0.02 -0.04 7.75 7.73