============================================================================= 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 12.800 12.978 1.715 -99.200 -91.000 TRP 31 1.040 13.123 -0.867 2.279 -99.200 -91.000 TRP6 31 1.020 12.766 -2.145 0.326 -99.200 -91.000 TRP 40 1.040 -5.891 3.220 2.351 -99.200 -91.000 TRP6 40 1.020 -5.219 4.837 3.934 -99.200 -91.000 TYR 45 0.840 8.092 10.921 8.834 -99.200 -91.000 TYR 50 0.840 4.251 4.220 -1.899 -99.200 -91.000 HIS 62 0.900 -14.029 6.570 -12.552 -99.200 -91.000 HIS 63 0.900 -15.761 0.622 -20.786 -99.200 -91.000 HIS 64 0.900 -10.166 7.159 -20.026 -99.200 -91.000 HIS 65 0.900 -14.383 5.639 -26.669 -99.200 -91.000 HIS 66 0.900 -6.950 1.735 -24.355 -99.200 -91.000 HIS 67 0.900 -9.288 -0.823 -17.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrrA5 MET 1 HA -0.01 -0.06 0.17 -0.75 4.52 3.85 2jrrA5 MET 1 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.14 2jrrA5 MET 1 HB3 -0.01 -0.01 0.05 -0.04 2.03 2.02 2jrrA5 MET 1 HG2 -0.01 0.02 -0.28 -0.04 2.63 2.32 2jrrA5 MET 1 HG3 -0.01 0.00 -0.06 -0.04 2.56 2.46 2jrrA5 MET 1 HE3 -0.00 -0.00 -0.04 -0.04 2.10 2.01 2jrrA5 THR 2 H -0.02 0.09 0.11 -0.55 8.28 7.91 2jrrA5 THR 2 HA -0.02 0.25 0.84 -0.75 4.39 4.70 2jrrA5 THR 2 HB -0.04 -0.08 0.04 -0.04 4.32 4.20 2jrrA5 THR 2 HG23 -0.05 0.01 -0.05 -0.04 1.22 1.09 2jrrA5 ILE 3 H -0.02 0.18 0.07 -0.55 8.25 7.93 2jrrA5 ILE 3 HA -0.02 0.13 0.40 -0.75 4.18 3.93 2jrrA5 ILE 3 HB -0.01 0.00 0.09 -0.04 1.89 1.93 2jrrA5 ILE 3 HG12 -0.01 0.06 0.16 -0.04 1.49 1.66 2jrrA5 ILE 3 HG13 -0.01 -0.00 0.08 -0.04 1.21 1.24 2jrrA5 ILE 3 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.72 2jrrA5 ILE 3 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.84 2jrrA5 GLN 4 H -0.03 -0.05 -1.16 -0.55 8.47 6.69 2jrrA5 GLN 4 HA -0.03 -0.09 0.27 -0.75 4.36 3.76 2jrrA5 GLN 4 HB2 -0.02 0.02 -0.13 -0.04 2.15 1.97 2jrrA5 GLN 4 HB3 -0.02 0.18 0.24 -0.04 2.02 2.38 2jrrA5 GLN 4 HG2 -0.03 -0.06 0.00 -0.04 2.40 2.28 2jrrA5 GLN 4 HG3 -0.02 -0.00 -0.00 -0.04 2.39 2.33 2jrrA5 GLN 4 HE21 -0.03 -0.02 -0.06 -0.04 6.97 6.82 2jrrA5 GLN 4 HE22 -0.03 -0.01 -0.08 -0.04 7.69 7.53 2jrrA5 ALA 5 H -0.05 0.04 -0.09 -0.55 8.40 7.75 2jrrA5 ALA 5 HA -0.04 0.12 0.30 -0.75 4.34 3.96 2jrrA5 ALA 5 HB3 -0.04 0.08 -0.00 -0.04 1.41 1.40 2jrrA5 PRO 6 HA -0.10 0.12 0.32 -0.51 4.44 4.27 2jrrA5 PRO 6 HB2 -0.07 0.05 0.16 -0.04 2.28 2.38 2jrrA5 PRO 6 HB3 -0.07 0.04 0.12 -0.04 2.02 2.07 2jrrA5 PRO 6 HG2 -0.05 0.09 0.04 -0.04 2.03 2.07 2jrrA5 PRO 6 HG3 -0.05 -0.01 0.05 -0.04 2.03 1.98 2jrrA5 PRO 6 HD2 -0.05 0.18 0.01 -0.04 3.68 3.78 2jrrA5 PRO 6 HD3 -0.05 0.07 0.04 -0.04 3.65 3.68 2jrrA5 GLU 7 H -0.08 0.27 -0.93 -0.55 8.60 7.31 2jrrA5 GLU 7 HA -0.09 0.12 0.46 -0.75 4.29 4.03 2jrrA5 GLU 7 HB2 -0.07 -0.04 0.15 -0.04 2.09 2.09 2jrrA5 GLU 7 HB3 -0.08 0.07 0.15 -0.04 1.99 2.08 2jrrA5 GLU 7 HG2 -0.05 0.04 -0.04 -0.04 2.34 2.24 2jrrA5 GLU 7 HG3 -0.05 -0.10 -0.12 -0.04 2.34 2.03 2jrrA5 THR 8 H -0.11 0.51 0.31 -0.55 8.28 8.43 2jrrA5 THR 8 HA -0.16 0.19 0.82 -0.75 4.39 4.49 2jrrA5 THR 8 HB -0.11 0.02 0.08 -0.04 4.32 4.27 2jrrA5 THR 8 HG23 -0.11 -0.02 -0.13 -0.04 1.22 0.92 2jrrA5 LYS 9 H -0.17 0.61 0.35 -0.55 8.42 8.65 2jrrA5 LYS 9 HA -0.13 0.15 0.88 -0.75 4.32 4.46 2jrrA5 LYS 9 HB2 -0.43 0.03 -0.24 -0.04 1.87 1.19 2jrrA5 LYS 9 HB3 -0.66 -0.07 -0.01 -0.04 1.79 1.01 2jrrA5 LYS 9 HG2 -0.19 -0.02 -0.13 -0.04 1.46 1.09 2jrrA5 LYS 9 HG3 -0.02 -0.01 -0.31 -0.04 1.46 1.07 2jrrA5 LYS 9 HD2 -0.08 -0.01 0.07 -0.04 1.69 1.63 2jrrA5 LYS 9 HD3 -0.12 0.03 -0.03 -0.04 1.68 1.51 2jrrA5 LYS 9 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 2jrrA5 LYS 9 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 2jrrA5 ILE 10 H -0.05 0.19 0.08 -0.55 8.25 7.93 2jrrA5 ILE 10 HA 0.03 0.24 0.72 -0.75 4.18 4.41 2jrrA5 ILE 10 HB -0.01 -0.00 0.18 -0.04 1.89 2.01 2jrrA5 ILE 10 HG12 -0.02 0.00 -0.10 -0.04 1.49 1.34 2jrrA5 ILE 10 HG13 -0.04 -0.03 -0.05 -0.04 1.21 1.05 2jrrA5 ILE 10 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 2jrrA5 ILE 10 HD13 -0.04 0.01 -0.02 -0.04 0.88 0.79 2jrrA5 VAL 11 H 0.08 0.70 0.35 -0.55 8.24 8.83 2jrrA5 VAL 11 HA 0.06 0.13 0.82 -0.75 4.13 4.39 2jrrA5 VAL 11 HB 0.10 0.12 -0.01 -0.04 2.12 2.29 2jrrA5 VAL 11 HG13 0.06 -0.07 0.05 -0.04 0.97 0.97 2jrrA5 VAL 11 HG23 0.26 0.04 -0.14 -0.04 0.95 1.07 2jrrA5 ASP 12 H 0.05 0.17 0.20 -0.55 8.40 8.26 2jrrA5 ASP 12 HA 0.04 0.18 0.63 -0.75 4.63 4.73 2jrrA5 ASP 12 HB2 0.03 -0.01 0.10 -0.04 2.71 2.79 2jrrA5 ASP 12 HB3 0.03 0.04 0.16 -0.04 2.70 2.89 2jrrA5 LYS 13 H 0.05 0.06 -0.19 -0.55 8.42 7.78 2jrrA5 LYS 13 HA 0.04 0.22 0.85 -0.75 4.32 4.68 2jrrA5 LYS 13 HB2 0.04 0.07 0.05 -0.04 1.87 1.99 2jrrA5 LYS 13 HB3 0.05 -0.10 0.09 -0.04 1.79 1.78 2jrrA5 LYS 13 HG2 0.04 0.08 -0.02 -0.04 1.46 1.52 2jrrA5 LYS 13 HG3 0.04 -0.08 -0.34 -0.04 1.46 1.04 2jrrA5 LYS 13 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 2jrrA5 LYS 13 HD3 0.05 -0.00 0.01 -0.04 1.68 1.69 2jrrA5 LYS 13 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 2jrrA5 LYS 13 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2jrrA5 SER 14 H 0.04 0.20 0.11 -0.55 8.46 8.27 2jrrA5 SER 14 HA 0.04 0.12 0.48 -0.75 4.49 4.37 2jrrA5 SER 14 HB2 0.03 0.00 0.05 -0.04 3.95 3.99 2jrrA5 SER 14 HB3 0.03 0.12 0.16 -0.04 3.93 4.19 2jrrA5 ARG 15 H 0.05 0.00 -0.35 -0.55 8.46 7.60 2jrrA5 ARG 15 HA 0.07 0.21 0.83 -0.75 4.34 4.70 2jrrA5 ARG 15 HB2 0.10 -0.03 0.10 -0.04 1.90 2.03 2jrrA5 ARG 15 HB3 0.20 0.06 -0.03 -0.04 1.80 1.99 2jrrA5 ARG 15 HG2 0.08 0.07 -0.05 -0.04 1.67 1.72 2jrrA5 ARG 15 HG3 0.06 -0.13 -0.07 -0.04 1.67 1.48 2jrrA5 ARG 15 HD2 0.07 -0.02 0.00 -0.04 3.22 3.23 2jrrA5 ARG 15 HD3 0.07 0.04 -0.03 -0.04 3.22 3.26 2jrrA5 VAL 16 H 0.01 0.64 0.25 -0.55 8.24 8.59 2jrrA5 VAL 16 HA -0.24 0.15 0.84 -0.75 4.13 4.12 2jrrA5 VAL 16 HB -0.26 -0.04 -0.07 -0.04 2.12 1.71 2jrrA5 VAL 16 HG13 -1.15 -0.02 -0.28 -0.04 0.97 -0.52 2jrrA5 VAL 16 HG23 -0.11 0.01 -0.34 -0.04 0.95 0.47 2jrrA5 ALA 17 H -0.51 0.19 0.12 -0.55 8.40 7.66 2jrrA5 ALA 17 HA -1.01 0.24 1.10 -0.75 4.34 3.92 2jrrA5 ALA 17 HB3 -1.40 0.00 0.06 -0.04 1.41 0.04 2jrrA5 CYS 18 H -0.36 0.50 0.23 -0.55 8.50 8.32 2jrrA5 CYS 18 HA -0.10 0.22 0.83 -0.75 4.58 4.77 2jrrA5 CYS 18 HB2 -0.06 0.01 -0.03 -0.04 2.97 2.84 2jrrA5 CYS 18 HB3 0.04 -0.11 0.10 -0.04 2.97 2.97 2jrrA5 ASP 19 H 0.05 0.20 0.07 -0.55 8.40 8.18 2jrrA5 ASP 19 HA 0.01 -0.00 0.93 -0.75 4.63 4.81 2jrrA5 ASP 19 HB2 0.09 0.10 0.19 -0.04 2.71 3.05 2jrrA5 ASP 19 HB3 0.27 -0.02 0.28 -0.04 2.70 3.19 2jrrA5 GLY 20 H -0.05 0.19 -0.21 -0.55 8.43 7.82 2jrrA5 GLY 20 HA2 -0.33 0.05 0.40 -0.51 4.01 3.61 2jrrA5 GLY 20 HA3 -0.12 0.01 0.39 -0.51 4.01 3.77 2jrrA5 GLY 21 H -0.57 0.23 -0.17 -0.55 8.43 7.38 2jrrA5 GLY 21 HA2 -0.58 0.09 0.33 -0.51 4.01 3.33 2jrrA5 GLY 21 HA3 -0.16 0.15 0.71 -0.51 4.01 4.20 2jrrA5 GLU 22 H -0.12 0.04 -0.12 -0.55 8.60 7.85 2jrrA5 GLU 22 HA -0.03 0.24 0.48 -0.75 4.29 4.22 2jrrA5 GLU 22 HB2 -0.01 0.04 -0.12 -0.04 2.09 1.96 2jrrA5 GLU 22 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.98 2jrrA5 GLU 22 HG2 0.01 0.06 -0.09 -0.04 2.34 2.28 2jrrA5 GLU 22 HG3 0.00 -0.10 -0.12 -0.04 2.34 2.08 2jrrA5 GLY 23 H -0.02 0.17 0.11 -0.55 8.43 8.14 2jrrA5 GLY 23 HA2 -0.01 0.08 0.37 -0.51 4.01 3.94 2jrrA5 GLY 23 HA3 -0.02 0.04 0.45 -0.51 4.01 3.97 2jrrA5 ALA 24 H -0.04 0.17 0.23 -0.55 8.40 8.21 2jrrA5 ALA 24 HA -0.03 0.18 0.62 -0.75 4.34 4.36 2jrrA5 ALA 24 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 2jrrA5 LEU 25 H -0.09 0.34 -1.03 -0.55 8.37 7.04 2jrrA5 LEU 25 HA -0.29 -0.19 -0.29 -0.75 4.35 2.83 2jrrA5 LEU 25 HB2 -0.39 -0.09 0.08 -0.04 1.64 1.20 2jrrA5 LEU 25 HB3 -0.08 0.14 -0.15 -0.04 1.64 1.51 2jrrA5 LEU 25 HG -0.02 0.09 -0.64 -0.04 1.64 1.03 2jrrA5 LEU 25 HD13 0.05 0.00 -0.16 -0.04 0.93 0.78 2jrrA5 LEU 25 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.89 2jrrA5 GLY 26 H -0.16 0.08 -1.11 -0.55 8.43 6.69 2jrrA5 GLY 26 HA2 -0.46 0.12 0.93 -0.51 4.01 4.09 2jrrA5 GLY 26 HA3 -0.27 0.11 0.22 -0.51 4.01 3.56 2jrrA5 HIS 27 H -0.39 0.25 -0.11 -0.55 8.41 7.62 2jrrA5 HIS 27 HA -0.04 -0.09 0.27 -0.75 4.63 4.01 2jrrA5 HIS 27 HB2 -0.02 0.14 0.05 -0.04 3.26 3.40 2jrrA5 HIS 27 HB3 -0.02 -0.03 0.17 -0.04 3.20 3.28 2jrrA5 HIS 27 HD2 -0.00 0.01 -0.08 -0.04 6.97 6.85 2jrrA5 HIS 27 HE1 0.03 0.19 0.23 -0.04 7.75 8.15 2jrrA5 PRO 28 HA 0.02 0.24 0.58 -0.51 4.44 4.76 2jrrA5 PRO 28 HB2 -0.00 0.04 -0.10 -0.04 2.28 2.17 2jrrA5 PRO 28 HB3 -0.03 0.04 -0.17 -0.04 2.02 1.81 2jrrA5 PRO 28 HG2 -0.05 -0.04 -0.33 -0.04 2.03 1.57 2jrrA5 PRO 28 HG3 -0.11 0.19 -0.25 -0.04 2.03 1.82 2jrrA5 PRO 28 HD2 -0.05 -0.04 -0.20 -0.04 3.68 3.35 2jrrA5 PRO 28 HD3 -0.14 -0.00 -0.50 -0.04 3.65 2.96 2jrrA5 ARG 29 H 0.02 -0.01 -0.29 -0.55 8.46 7.63 2jrrA5 ARG 29 HA -0.03 0.12 0.38 -0.75 4.34 4.07 2jrrA5 ARG 29 HB2 0.06 -0.02 -0.34 -0.04 1.90 1.56 2jrrA5 ARG 29 HB3 0.15 0.06 0.28 -0.04 1.80 2.24 2jrrA5 ARG 29 HG2 -0.00 -0.01 -0.04 -0.04 1.67 1.58 2jrrA5 ARG 29 HG3 0.12 -0.01 -0.04 -0.04 1.67 1.69 2jrrA5 ARG 29 HD2 0.42 -0.02 -0.19 -0.04 3.22 3.39 2jrrA5 ARG 29 HD3 -0.25 0.09 -0.13 -0.04 3.22 2.89 2jrrA5 VAL 30 H -0.07 0.58 0.23 -0.55 8.24 8.43 2jrrA5 VAL 30 HA 0.17 0.23 0.79 -0.75 4.13 4.56 2jrrA5 VAL 30 HB 0.04 0.06 -0.06 -0.04 2.12 2.12 2jrrA5 VAL 30 HG13 -0.03 -0.00 -0.36 -0.04 0.97 0.53 2jrrA5 VAL 30 HG23 -0.04 0.05 -0.30 -0.04 0.95 0.62 2jrrA5 TRP 31 H 0.27 0.19 0.11 -0.55 7.97 7.99 2jrrA5 TRP 31 HA -0.05 0.25 1.19 -0.75 4.62 5.26 2jrrA5 TRP 31 HB2 -0.02 -0.03 0.12 -0.04 3.23 3.26 2jrrA5 TRP 31 HB3 -0.03 0.05 -0.01 -0.04 3.23 3.20 2jrrA5 TRP 31 HD1 -0.02 0.00 -0.28 -0.04 7.22 6.88 2jrrA5 TRP 31 HE1 -0.01 0.04 -0.15 -0.04 10.20 10.04 2jrrA5 TRP 31 HE3 -0.03 0.02 -0.19 -0.04 7.59 7.35 2jrrA5 TRP 31 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.33 2jrrA5 TRP 31 HZ3 -0.02 -0.01 -0.14 -0.04 7.13 6.92 2jrrA5 TRP 31 HH2 -0.01 -0.00 -0.06 -0.04 7.19 7.07 2jrrA5 LEU 32 H -0.05 0.56 0.31 -0.55 8.37 8.64 2jrrA5 LEU 32 HA 0.06 0.17 0.85 -0.75 4.35 4.68 2jrrA5 LEU 32 HB2 -0.07 -0.01 -0.03 -0.04 1.64 1.49 2jrrA5 LEU 32 HB3 0.01 -0.01 0.00 -0.04 1.64 1.60 2jrrA5 LEU 32 HG 0.04 0.05 -0.09 -0.04 1.64 1.60 2jrrA5 LEU 32 HD13 -0.02 -0.05 -0.29 -0.04 0.93 0.53 2jrrA5 LEU 32 HD23 0.06 0.01 -0.15 -0.04 0.89 0.77 2jrrA5 GLN 33 H 0.02 0.18 0.11 -0.55 8.47 8.24 2jrrA5 GLN 33 HA 0.03 0.30 1.01 -0.75 4.36 4.94 2jrrA5 GLN 33 HB2 0.04 0.01 -0.11 -0.04 2.15 2.05 2jrrA5 GLN 33 HB3 0.02 -0.03 0.11 -0.04 2.02 2.07 2jrrA5 GLN 33 HG2 0.02 -0.04 -0.06 -0.04 2.40 2.27 2jrrA5 GLN 33 HG3 0.01 0.07 -0.25 -0.04 2.39 2.18 2jrrA5 GLN 33 HE21 0.02 0.03 -0.07 -0.04 6.97 6.90 2jrrA5 GLN 33 HE22 0.03 -0.11 -0.17 -0.04 7.69 7.41 2jrrA5 ILE 34 H 0.02 0.70 0.22 -0.55 8.25 8.63 2jrrA5 ILE 34 HA 0.01 0.08 0.33 -0.75 4.18 3.84 2jrrA5 ILE 34 HB 0.04 -0.08 0.10 -0.04 1.89 1.91 2jrrA5 ILE 34 HG12 0.10 0.01 -0.07 -0.04 1.49 1.50 2jrrA5 ILE 34 HG13 0.04 0.05 -0.05 -0.04 1.21 1.20 2jrrA5 ILE 34 HG23 0.05 -0.03 -0.40 -0.04 0.93 0.51 2jrrA5 ILE 34 HD13 0.12 0.00 -0.23 -0.04 0.88 0.73 2jrrA5 PRO 35 HA -0.04 0.12 0.61 -0.51 4.44 4.62 2jrrA5 PRO 35 HB2 -0.10 -0.11 0.14 -0.04 2.28 2.17 2jrrA5 PRO 35 HB3 -0.07 0.13 0.16 -0.04 2.02 2.20 2jrrA5 PRO 35 HG2 -0.23 -0.14 0.28 -0.04 2.03 1.90 2jrrA5 PRO 35 HG3 -0.16 0.11 0.18 -0.04 2.03 2.12 2jrrA5 PRO 35 HD2 -0.10 0.08 0.09 -0.04 3.68 3.71 2jrrA5 PRO 35 HD3 -0.06 0.31 0.29 -0.04 3.65 4.15 2jrrA5 GLU 36 H -0.02 0.28 0.19 -0.55 8.60 8.51 2jrrA5 GLU 36 HA -0.01 0.04 0.29 -0.75 4.29 3.86 2jrrA5 GLU 36 HB2 0.00 0.05 0.11 -0.04 2.09 2.22 2jrrA5 GLU 36 HB3 -0.01 0.01 0.03 -0.04 1.99 1.99 2jrrA5 GLU 36 HG2 0.00 0.02 0.02 -0.04 2.34 2.35 2jrrA5 GLU 36 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 2jrrA5 ASP 37 H -0.05 -0.03 -0.51 -0.55 8.40 7.27 2jrrA5 ASP 37 HA -0.03 0.13 0.50 -0.75 4.63 4.47 2jrrA5 ASP 37 HB2 -0.07 -0.03 0.00 -0.04 2.71 2.58 2jrrA5 ASP 37 HB3 -0.05 0.06 0.05 -0.04 2.70 2.72 2jrrA5 THR 38 H -0.13 0.26 -0.15 -0.55 8.28 7.71 2jrrA5 THR 38 HA -0.15 0.21 0.86 -0.75 4.39 4.55 2jrrA5 THR 38 HB -0.79 0.02 0.07 -0.04 4.32 3.57 2jrrA5 THR 38 HG23 -0.29 -0.01 0.00 -0.04 1.22 0.88 2jrrA5 GLY 39 H -0.16 0.52 0.22 -0.55 8.43 8.46 2jrrA5 GLY 39 HA2 0.04 -0.04 0.24 -0.51 4.01 3.74 2jrrA5 GLY 39 HA3 0.12 0.17 0.74 -0.51 4.01 4.52 2jrrA5 TRP 40 H -0.35 0.18 0.09 -0.55 7.97 7.34 2jrrA5 TRP 40 HA 0.05 0.25 0.70 -0.75 4.62 4.86 2jrrA5 TRP 40 HB2 0.04 -0.02 -0.22 -0.04 3.23 2.98 2jrrA5 TRP 40 HB3 0.03 0.03 -0.17 -0.04 3.23 3.08 2jrrA5 TRP 40 HD1 0.02 0.02 -0.37 -0.04 7.22 6.85 2jrrA5 TRP 40 HE1 0.01 0.08 -0.10 -0.04 10.20 10.15 2jrrA5 TRP 40 HE3 0.03 -0.06 -0.48 -0.04 7.59 7.03 2jrrA5 TRP 40 HZ2 0.01 0.04 -0.06 -0.04 7.44 7.39 2jrrA5 TRP 40 HZ3 0.02 -0.04 -0.09 -0.04 7.13 6.98 2jrrA5 TRP 40 HH2 0.01 0.02 -0.05 -0.04 7.19 7.12 2jrrA5 VAL 41 H 0.39 0.59 0.22 -0.55 8.24 8.89 2jrrA5 VAL 41 HA 0.20 0.10 0.56 -0.75 4.13 4.23 2jrrA5 VAL 41 HB 0.00 0.09 -0.05 -0.04 2.12 2.12 2jrrA5 VAL 41 HG13 0.10 -0.02 -0.13 -0.04 0.97 0.87 2jrrA5 VAL 41 HG23 0.06 0.02 -0.04 -0.04 0.95 0.95 2jrrA5 GLU 42 H 0.32 0.21 0.14 -0.55 8.60 8.71 2jrrA5 GLU 42 HA 0.25 0.21 1.16 -0.75 4.29 5.15 2jrrA5 GLU 42 HB2 0.10 0.09 -0.16 -0.04 2.09 2.08 2jrrA5 GLU 42 HB3 0.19 -0.05 -0.07 -0.04 1.99 2.02 2jrrA5 GLU 42 HG2 0.14 -0.01 -0.36 -0.04 2.34 2.07 2jrrA5 GLU 42 HG3 0.11 0.06 -0.18 -0.04 2.34 2.29 2jrrA5 CYS 43 H 0.19 0.56 0.26 -0.55 8.50 8.97 2jrrA5 CYS 43 HA 0.17 0.22 0.82 -0.75 4.58 5.03 2jrrA5 CYS 43 HB2 0.17 0.02 0.10 -0.04 2.97 3.21 2jrrA5 CYS 43 HB3 0.17 -0.15 0.21 -0.04 2.97 3.17 2jrrA5 PRO 44 HA -0.01 0.07 0.14 -0.51 4.44 4.13 2jrrA5 PRO 44 HB2 -0.27 0.05 0.01 -0.04 2.28 2.03 2jrrA5 PRO 44 HB3 -0.06 0.02 0.07 -0.04 2.02 2.00 2jrrA5 PRO 44 HG2 -0.46 0.02 -0.01 -0.04 2.03 1.55 2jrrA5 PRO 44 HG3 -0.07 0.05 0.06 -0.04 2.03 2.03 2jrrA5 PRO 44 HD2 0.20 0.05 0.22 -0.04 3.68 4.11 2jrrA5 PRO 44 HD3 0.08 0.36 0.25 -0.04 3.65 4.29 2jrrA5 TYR 45 H 0.22 -0.08 -0.77 -0.55 8.29 7.11 2jrrA5 TYR 45 HA 0.01 0.18 0.58 -0.75 4.56 4.57 2jrrA5 TYR 45 HB2 -0.00 -0.21 0.14 -0.04 3.06 2.95 2jrrA5 TYR 45 HB3 -0.04 0.10 0.10 -0.04 2.98 3.10 2jrrA5 TYR 45 HD2 -0.01 -0.01 -0.07 -0.04 7.15 7.02 2jrrA5 TYR 45 HE2 0.00 0.02 -0.05 -0.04 6.85 6.78 2jrrA5 CYS 46 H 0.23 0.05 -0.05 -0.55 8.50 8.19 2jrrA5 CYS 46 HA 0.11 0.17 0.61 -0.75 4.58 4.72 2jrrA5 CYS 46 HB2 0.31 -0.04 0.15 -0.04 2.97 3.35 2jrrA5 CYS 46 HB3 0.17 0.02 0.11 -0.04 2.97 3.23 2jrrA5 ASP 47 H 0.10 0.23 -0.09 -0.55 8.40 8.09 2jrrA5 ASP 47 HA 0.07 0.18 0.61 -0.75 4.63 4.73 2jrrA5 ASP 47 HB2 0.14 -0.00 -0.16 -0.04 2.71 2.65 2jrrA5 ASP 47 HB3 0.17 -0.12 0.22 -0.04 2.70 2.93 2jrrA5 CYS 48 H 0.12 0.14 0.25 -0.55 8.50 8.46 2jrrA5 CYS 48 HA -0.04 0.10 0.31 -0.75 4.58 4.20 2jrrA5 CYS 48 HB2 -0.22 0.14 0.05 -0.04 2.97 2.91 2jrrA5 CYS 48 HB3 -0.12 0.26 0.15 -0.04 2.97 3.22 2jrrA5 LYS 49 H -0.16 0.89 0.32 -0.55 8.42 8.92 2jrrA5 LYS 49 HA 0.11 0.06 0.94 -0.75 4.32 4.67 2jrrA5 LYS 49 HB2 -0.06 0.01 -0.05 -0.04 1.87 1.73 2jrrA5 LYS 49 HB3 -0.14 0.08 0.09 -0.04 1.79 1.78 2jrrA5 LYS 49 HG2 -0.08 -0.05 -0.45 -0.04 1.46 0.85 2jrrA5 LYS 49 HG3 0.14 -0.06 -0.31 -0.04 1.46 1.19 2jrrA5 LYS 49 HD2 -0.42 0.01 -0.15 -0.04 1.69 1.09 2jrrA5 LYS 49 HD3 -1.14 0.00 -0.19 -0.04 1.68 0.31 2jrrA5 LYS 49 HE2 -0.31 -0.04 -0.13 -0.04 2.99 2.47 2jrrA5 LYS 49 HE3 -0.19 0.03 -0.11 -0.04 2.99 2.68 2jrrA5 TYR 50 H 0.33 0.72 0.23 -0.55 8.29 9.03 2jrrA5 TYR 50 HA 0.04 0.24 0.78 -0.75 4.56 4.87 2jrrA5 TYR 50 HB2 0.07 0.05 0.20 -0.04 3.06 3.34 2jrrA5 TYR 50 HB3 0.05 0.03 -0.03 -0.04 2.98 2.98 2jrrA5 TYR 50 HD2 0.02 0.08 -0.06 -0.04 7.15 7.15 2jrrA5 TYR 50 HE2 -0.02 -0.04 -0.10 -0.04 6.85 6.65 2jrrA5 VAL 51 H 0.06 0.57 0.34 -0.55 8.24 8.67 2jrrA5 VAL 51 HA 0.27 0.14 0.92 -0.75 4.13 4.70 2jrrA5 VAL 51 HB 0.03 -0.05 -0.02 -0.04 2.12 2.04 2jrrA5 VAL 51 HG13 0.10 0.03 -0.23 -0.04 0.97 0.84 2jrrA5 VAL 51 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.72 2jrrA5 LEU 52 H 0.17 0.69 0.27 -0.55 8.37 8.96 2jrrA5 LEU 52 HA 0.09 0.15 0.49 -0.75 4.35 4.33 2jrrA5 LEU 52 HB2 0.08 -0.04 -0.12 -0.04 1.64 1.53 2jrrA5 LEU 52 HB3 0.08 -0.07 0.04 -0.04 1.64 1.65 2jrrA5 LEU 52 HG 0.05 0.08 -0.57 -0.04 1.64 1.16 2jrrA5 LEU 52 HD13 0.05 0.03 -0.36 -0.04 0.93 0.61 2jrrA5 LEU 52 HD23 0.04 -0.02 -0.15 -0.04 0.89 0.71 2jrrA5 LYS 53 H 0.06 0.78 0.29 -0.55 8.42 9.00 2jrrA5 LYS 53 HA 0.05 -0.06 0.51 -0.75 4.32 4.06 2jrrA5 LYS 53 HB2 0.04 -0.01 -0.13 -0.04 1.87 1.73 2jrrA5 LYS 53 HB3 0.04 0.01 0.06 -0.04 1.79 1.86 2jrrA5 LYS 53 HG2 0.04 0.02 -0.17 -0.04 1.46 1.30 2jrrA5 LYS 53 HG3 0.03 -0.05 -0.02 -0.04 1.46 1.38 2jrrA5 LYS 53 HD2 0.02 0.02 -0.12 -0.04 1.69 1.56 2jrrA5 LYS 53 HD3 0.03 -0.02 -0.09 -0.04 1.68 1.55 2jrrA5 LYS 53 HE2 0.03 0.00 -0.04 -0.04 2.99 2.95 2jrrA5 LYS 53 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2jrrA5 GLY 54 H 0.04 0.06 0.22 -0.55 8.43 8.21 2jrrA5 GLY 54 HA2 0.04 0.02 0.37 -0.51 4.01 3.93 2jrrA5 GLY 54 HA3 0.04 0.17 0.82 -0.51 4.01 4.52 2jrrA5 SER 55 H 0.05 0.03 0.14 -0.55 8.46 8.13 2jrrA5 SER 55 HA 0.04 0.21 0.64 -0.75 4.49 4.62 2jrrA5 SER 55 HB2 0.05 0.11 -0.38 -0.04 3.95 3.68 2jrrA5 SER 55 HB3 0.07 0.06 0.07 -0.04 3.93 4.08 2jrrA5 LYS 56 H 0.05 0.20 0.09 -0.55 8.42 8.21 2jrrA5 LYS 56 HA 0.05 0.19 0.70 -0.75 4.32 4.50 2jrrA5 LYS 56 HB2 0.04 0.02 0.17 -0.04 1.87 2.06 2jrrA5 LYS 56 HB3 0.03 -0.01 0.02 -0.04 1.79 1.79 2jrrA5 LYS 56 HG2 0.03 -0.07 -0.08 -0.04 1.46 1.29 2jrrA5 LYS 56 HG3 0.06 0.18 -0.25 -0.04 1.46 1.41 2jrrA5 LYS 56 HD2 0.01 -0.08 -0.02 -0.04 1.69 1.56 2jrrA5 LYS 56 HD3 -0.01 -0.04 -0.62 -0.04 1.68 0.96 2jrrA5 LYS 56 HE2 0.04 0.06 0.03 -0.04 2.99 3.08 2jrrA5 LYS 56 HE3 0.03 -0.10 0.05 -0.04 2.99 2.92 2jrrA5 ALA 57 H 0.09 -0.10 -0.30 -0.55 8.40 7.53 2jrrA5 ALA 57 HA 0.14 0.28 0.92 -0.75 4.34 4.92 2jrrA5 ALA 57 HB3 0.26 0.04 -0.03 -0.04 1.41 1.64 2jrrA5 ASP 58 H 0.07 -0.04 0.00 -0.55 8.40 7.89 2jrrA5 ASP 58 HA 0.04 0.11 0.49 -0.75 4.63 4.52 2jrrA5 ASP 58 HB2 0.04 0.04 0.17 -0.04 2.71 2.91 2jrrA5 ASP 58 HB3 0.05 0.10 0.08 -0.04 2.70 2.89 2jrrA5 ALA 59 H 0.04 0.63 0.01 -0.55 8.40 8.53 2jrrA5 ALA 59 HA 0.03 0.18 0.60 -0.75 4.34 4.39 2jrrA5 ALA 59 HB3 0.03 0.02 0.02 -0.04 1.41 1.43 2jrrA5 LEU 60 H 0.04 0.10 -0.59 -0.55 8.37 7.38 2jrrA5 LEU 60 HA 0.11 0.11 0.38 -0.75 4.35 4.19 2jrrA5 LEU 60 HB2 0.05 -0.00 0.11 -0.04 1.64 1.76 2jrrA5 LEU 60 HB3 0.14 0.02 0.04 -0.04 1.64 1.80 2jrrA5 LEU 60 HG 0.05 0.05 -0.05 -0.04 1.64 1.65 2jrrA5 LEU 60 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 2jrrA5 LEU 60 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.80 2jrrA5 GLU 61 H -0.02 0.48 0.20 -0.55 8.60 8.71 2jrrA5 GLU 61 HA 0.04 0.09 0.66 -0.75 4.29 4.32 2jrrA5 GLU 61 HB2 -0.08 0.03 0.21 -0.04 2.09 2.20 2jrrA5 GLU 61 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.94 2jrrA5 GLU 61 HG2 0.02 -0.00 -0.07 -0.04 2.34 2.24 2jrrA5 GLU 61 HG3 0.00 0.07 -0.12 -0.04 2.34 2.25 2jrrA5 HIS 62 H 0.16 0.36 0.01 -0.55 8.41 8.39 2jrrA5 HIS 62 HA 0.08 0.13 0.63 -0.75 4.63 4.72 2jrrA5 HIS 62 HB2 0.01 0.01 0.06 -0.04 3.26 3.30 2jrrA5 HIS 62 HB3 0.04 -0.02 -0.04 -0.04 3.20 3.14 2jrrA5 HIS 62 HD2 -0.01 -0.09 -0.40 -0.04 6.97 6.43 2jrrA5 HIS 62 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 2jrrA5 HIS 63 H 0.20 0.15 -0.04 -0.55 8.41 8.17 2jrrA5 HIS 63 HA 0.17 0.31 0.68 -0.75 4.63 5.04 2jrrA5 HIS 63 HB2 0.05 -0.02 0.10 -0.04 3.26 3.35 2jrrA5 HIS 63 HB3 0.06 -0.03 0.17 -0.04 3.20 3.36 2jrrA5 HIS 63 HD2 0.02 -0.02 -0.02 -0.04 6.97 6.91 2jrrA5 HIS 63 HE1 -0.05 -0.04 -0.07 -0.04 7.75 7.55 2jrrA5 HIS 64 H 0.22 0.52 0.27 -0.55 8.41 8.87 2jrrA5 HIS 64 HA -0.00 0.06 0.43 -0.75 4.63 4.36 2jrrA5 HIS 64 HB2 0.03 0.13 0.11 -0.04 3.26 3.48 2jrrA5 HIS 64 HB3 0.04 -0.09 -0.01 -0.04 3.20 3.11 2jrrA5 HIS 64 HD2 0.01 0.02 0.01 -0.04 6.97 6.96 2jrrA5 HIS 64 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.66 2jrrA5 HIS 65 H -0.33 0.15 0.10 -0.55 8.41 7.79 2jrrA5 HIS 65 HA -0.20 0.09 0.37 -0.75 4.63 4.13 2jrrA5 HIS 65 HB2 -0.16 0.02 0.15 -0.04 3.26 3.23 2jrrA5 HIS 65 HB3 -0.21 -0.00 0.23 -0.04 3.20 3.17 2jrrA5 HIS 65 HD2 -0.04 -0.00 0.03 -0.04 6.97 6.91 2jrrA5 HIS 65 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.69 2jrrA5 HIS 66 H -0.18 0.47 0.35 -0.55 8.41 8.51 2jrrA5 HIS 66 HA -0.06 0.02 0.40 -0.75 4.63 4.23 2jrrA5 HIS 66 HB2 0.01 0.31 0.15 -0.04 3.26 3.69 2jrrA5 HIS 66 HB3 0.07 -0.07 -0.35 -0.04 3.20 2.80 2jrrA5 HIS 66 HD2 0.03 0.02 0.04 -0.04 6.97 7.01 2jrrA5 HIS 66 HE1 0.06 -0.02 -0.02 -0.04 7.75 7.73 2jrrA5 HIS 67 H 0.12 0.49 0.01 -0.55 8.41 8.48 2jrrA5 HIS 67 HA 0.13 0.23 0.71 -0.75 4.63 4.94 2jrrA5 HIS 67 HB2 0.21 0.05 -0.16 -0.04 3.26 3.32 2jrrA5 HIS 67 HB3 0.14 -0.03 0.06 -0.04 3.20 3.33 2jrrA5 HIS 67 HD2 0.10 0.01 0.02 -0.04 6.97 7.05 2jrrA5 HIS 67 HE1 0.07 0.00 0.03 -0.04 7.75 7.81