============================================================================= 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 11.452 9.936 3.057 -99.200 -91.000 TRP 31 1.040 12.945 -1.673 2.477 -99.200 -91.000 TRP6 31 1.020 12.632 -2.236 0.206 -99.200 -91.000 TRP 40 1.040 -5.914 3.378 2.732 -99.200 -91.000 TRP6 40 1.020 -5.048 4.828 4.380 -99.200 -91.000 TYR 45 0.840 8.865 8.402 7.533 -99.200 -91.000 TYR 50 0.840 4.179 4.233 -0.845 -99.200 -91.000 HIS 62 0.900 -18.606 -5.143 -6.467 -99.200 -91.000 HIS 63 0.900 -25.216 -0.581 -8.841 -99.200 -91.000 HIS 64 0.900 -22.586 -3.213 -0.749 -99.200 -91.000 HIS 65 0.900 -26.965 2.593 -3.244 -99.200 -91.000 HIS 66 0.900 -21.886 4.796 2.341 -99.200 -91.000 HIS 67 0.900 -28.517 7.204 3.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrrA16 MET 1 HA -0.00 -0.02 0.18 -0.75 4.52 3.92 2jrrA16 MET 1 HB2 -0.00 -0.08 0.06 -0.04 2.15 2.09 2jrrA16 MET 1 HB3 -0.00 -0.02 -0.06 -0.04 2.03 1.91 2jrrA16 MET 1 HG2 -0.00 0.01 0.03 -0.04 2.63 2.62 2jrrA16 MET 1 HG3 -0.00 0.01 0.03 -0.04 2.56 2.56 2jrrA16 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.06 2jrrA16 THR 2 H -0.00 0.14 0.07 -0.55 8.28 7.94 2jrrA16 THR 2 HA -0.01 0.06 0.66 -0.75 4.39 4.35 2jrrA16 THR 2 HB -0.01 -0.13 0.03 -0.04 4.32 4.17 2jrrA16 THR 2 HG23 -0.01 0.01 0.00 -0.04 1.22 1.18 2jrrA16 ILE 3 H -0.01 0.12 0.14 -0.55 8.25 7.95 2jrrA16 ILE 3 HA 0.00 0.16 0.51 -0.75 4.18 4.10 2jrrA16 ILE 3 HB 0.01 0.10 0.02 -0.04 1.89 1.97 2jrrA16 ILE 3 HG12 -0.02 -0.13 0.00 -0.04 1.49 1.31 2jrrA16 ILE 3 HG13 -0.01 0.11 -0.38 -0.04 1.21 0.89 2jrrA16 ILE 3 HG23 -0.02 0.01 0.00 -0.04 0.93 0.88 2jrrA16 ILE 3 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.64 2jrrA16 GLN 4 H -0.01 -0.11 -0.32 -0.55 8.47 7.48 2jrrA16 GLN 4 HA -0.01 -0.10 0.27 -0.75 4.36 3.76 2jrrA16 GLN 4 HB2 -0.00 0.28 0.12 -0.04 2.15 2.52 2jrrA16 GLN 4 HB3 -0.01 -0.08 0.02 -0.04 2.02 1.92 2jrrA16 GLN 4 HG2 -0.01 -0.09 -0.09 -0.04 2.40 2.18 2jrrA16 GLN 4 HG3 -0.00 0.18 -0.46 -0.04 2.39 2.07 2jrrA16 GLN 4 HE21 0.00 0.10 -0.05 -0.04 6.97 6.97 2jrrA16 GLN 4 HE22 0.00 -0.05 -0.03 -0.04 7.69 7.57 2jrrA16 ALA 5 H -0.02 0.05 0.06 -0.55 8.40 7.94 2jrrA16 ALA 5 HA -0.02 0.00 0.31 -0.75 4.34 3.88 2jrrA16 ALA 5 HB3 -0.01 0.06 0.01 -0.04 1.41 1.43 2jrrA16 PRO 6 HA -0.05 0.14 0.38 -0.51 4.44 4.40 2jrrA16 PRO 6 HB2 -0.08 0.03 0.13 -0.04 2.28 2.32 2jrrA16 PRO 6 HB3 -0.06 0.01 -0.00 -0.04 2.02 1.93 2jrrA16 PRO 6 HG2 -0.05 0.04 0.04 -0.04 2.03 2.02 2jrrA16 PRO 6 HG3 -0.05 0.02 0.03 -0.04 2.03 1.99 2jrrA16 PRO 6 HD2 -0.03 0.08 0.09 -0.04 3.68 3.78 2jrrA16 PRO 6 HD3 -0.03 -0.00 0.03 -0.04 3.65 3.61 2jrrA16 GLU 7 H -0.05 0.59 -0.03 -0.55 8.60 8.57 2jrrA16 GLU 7 HA -0.05 0.03 0.39 -0.75 4.29 3.91 2jrrA16 GLU 7 HB2 -0.03 0.00 0.08 -0.04 2.09 2.10 2jrrA16 GLU 7 HB3 -0.05 0.18 0.18 -0.04 1.99 2.26 2jrrA16 GLU 7 HG2 -0.03 0.02 -0.00 -0.04 2.34 2.29 2jrrA16 GLU 7 HG3 -0.04 0.03 -0.10 -0.04 2.34 2.19 2jrrA16 THR 8 H -0.05 0.18 0.22 -0.55 8.28 8.08 2jrrA16 THR 8 HA -0.09 0.17 1.04 -0.75 4.39 4.75 2jrrA16 THR 8 HB -0.04 -0.03 0.09 -0.04 4.32 4.29 2jrrA16 THR 8 HG23 -0.04 0.01 -0.07 -0.04 1.22 1.08 2jrrA16 LYS 9 H -0.03 0.65 0.28 -0.55 8.42 8.76 2jrrA16 LYS 9 HA 0.03 0.14 0.84 -0.75 4.32 4.57 2jrrA16 LYS 9 HB2 0.08 -0.05 -0.06 -0.04 1.87 1.79 2jrrA16 LYS 9 HB3 0.13 0.02 -0.12 -0.04 1.79 1.78 2jrrA16 LYS 9 HG2 0.03 0.09 0.02 -0.04 1.46 1.56 2jrrA16 LYS 9 HG3 -0.01 -0.04 -0.36 -0.04 1.46 1.01 2jrrA16 LYS 9 HD2 0.09 0.00 -0.06 -0.04 1.69 1.68 2jrrA16 LYS 9 HD3 0.05 0.03 -0.06 -0.04 1.68 1.65 2jrrA16 LYS 9 HE2 0.25 -0.05 -0.15 -0.04 2.99 3.00 2jrrA16 LYS 9 HE3 0.19 0.00 -0.07 -0.04 2.99 3.07 2jrrA16 ILE 10 H 0.05 0.17 0.11 -0.55 8.25 8.03 2jrrA16 ILE 10 HA 0.09 0.33 0.90 -0.75 4.18 4.75 2jrrA16 ILE 10 HB 0.04 -0.03 0.17 -0.04 1.89 2.02 2jrrA16 ILE 10 HG12 0.03 0.02 -0.04 -0.04 1.49 1.47 2jrrA16 ILE 10 HG13 0.05 0.03 -0.09 -0.04 1.21 1.15 2jrrA16 ILE 10 HG23 0.05 0.00 -0.18 -0.04 0.93 0.76 2jrrA16 ILE 10 HD13 0.02 -0.04 -0.10 -0.04 0.88 0.71 2jrrA16 VAL 11 H 0.11 0.73 0.32 -0.55 8.24 8.85 2jrrA16 VAL 11 HA 0.06 0.15 0.81 -0.75 4.13 4.40 2jrrA16 VAL 11 HB 0.05 -0.13 0.09 -0.04 2.12 2.09 2jrrA16 VAL 11 HG13 0.12 0.02 -0.17 -0.04 0.97 0.89 2jrrA16 VAL 11 HG23 0.08 0.04 -0.22 -0.04 0.95 0.81 2jrrA16 ASP 12 H 0.04 0.12 0.18 -0.55 8.40 8.19 2jrrA16 ASP 12 HA 0.04 0.15 0.71 -0.75 4.63 4.77 2jrrA16 ASP 12 HB2 0.03 -0.01 0.07 -0.04 2.71 2.77 2jrrA16 ASP 12 HB3 0.03 0.03 0.09 -0.04 2.70 2.80 2jrrA16 LYS 13 H 0.04 0.04 0.04 -0.55 8.42 7.98 2jrrA16 LYS 13 HA 0.02 0.24 0.92 -0.75 4.32 4.74 2jrrA16 LYS 13 HB2 0.03 0.06 0.04 -0.04 1.87 1.97 2jrrA16 LYS 13 HB3 0.02 -0.05 0.08 -0.04 1.79 1.80 2jrrA16 LYS 13 HG2 0.02 0.10 -0.10 -0.04 1.46 1.43 2jrrA16 LYS 13 HG3 0.03 -0.11 -0.18 -0.04 1.46 1.16 2jrrA16 LYS 13 HD2 0.03 0.02 0.00 -0.04 1.69 1.70 2jrrA16 LYS 13 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 2jrrA16 LYS 13 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2jrrA16 LYS 13 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2jrrA16 SER 14 H 0.01 0.16 0.12 -0.55 8.46 8.21 2jrrA16 SER 14 HA 0.02 0.08 0.20 -0.75 4.49 4.04 2jrrA16 SER 14 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 2jrrA16 SER 14 HB3 0.01 0.09 0.11 -0.04 3.93 4.09 2jrrA16 ARG 15 H 0.02 0.02 -0.22 -0.55 8.46 7.73 2jrrA16 ARG 15 HA 0.06 0.33 1.02 -0.75 4.34 4.99 2jrrA16 ARG 15 HB2 0.00 -0.07 0.00 -0.04 1.90 1.80 2jrrA16 ARG 15 HB3 0.04 -0.04 0.05 -0.04 1.80 1.81 2jrrA16 ARG 15 HG2 -0.07 -0.04 -0.10 -0.04 1.67 1.42 2jrrA16 ARG 15 HG3 0.27 0.03 -0.21 -0.04 1.67 1.72 2jrrA16 ARG 15 HD2 0.06 0.11 -0.09 -0.04 3.22 3.26 2jrrA16 ARG 15 HD3 0.00 -0.07 -0.12 -0.04 3.22 2.99 2jrrA16 VAL 16 H 0.03 0.71 0.25 -0.55 8.24 8.68 2jrrA16 VAL 16 HA 0.03 0.13 0.87 -0.75 4.13 4.40 2jrrA16 VAL 16 HB -0.64 -0.02 -0.06 -0.04 2.12 1.35 2jrrA16 VAL 16 HG13 -0.40 0.01 -0.14 -0.04 0.97 0.40 2jrrA16 VAL 16 HG23 -0.09 0.01 -0.31 -0.04 0.95 0.51 2jrrA16 ALA 17 H -0.22 0.16 0.11 -0.55 8.40 7.91 2jrrA16 ALA 17 HA -0.56 0.23 0.89 -0.75 4.34 4.15 2jrrA16 ALA 17 HB3 -1.31 0.00 0.01 -0.04 1.41 0.07 2jrrA16 CYS 18 H -0.19 0.63 0.31 -0.55 8.50 8.70 2jrrA16 CYS 18 HA 0.16 0.03 0.57 -0.75 4.58 4.58 2jrrA16 CYS 18 HB2 0.26 -0.02 0.06 -0.04 2.97 3.23 2jrrA16 CYS 18 HB3 0.03 0.05 0.21 -0.04 2.97 3.22 2jrrA16 ASP 19 H 0.01 0.24 0.21 -0.55 8.40 8.31 2jrrA16 ASP 19 HA -0.08 0.05 0.43 -0.75 4.63 4.28 2jrrA16 ASP 19 HB2 -0.08 0.03 0.13 -0.04 2.71 2.74 2jrrA16 ASP 19 HB3 -0.04 -0.05 0.22 -0.04 2.70 2.79 2jrrA16 GLY 20 H -0.03 0.16 0.17 -0.55 8.43 8.18 2jrrA16 GLY 20 HA2 -0.14 0.30 0.37 -0.51 4.01 4.04 2jrrA16 GLY 20 HA3 -0.36 0.13 0.62 -0.51 4.01 3.90 2jrrA16 GLY 21 H -0.12 0.26 0.05 -0.55 8.43 8.07 2jrrA16 GLY 21 HA2 -0.03 0.17 0.83 -0.51 4.01 4.47 2jrrA16 GLY 21 HA3 -0.03 0.01 0.34 -0.51 4.01 3.82 2jrrA16 GLU 22 H -0.05 0.11 0.11 -0.55 8.60 8.23 2jrrA16 GLU 22 HA -0.03 0.25 0.83 -0.75 4.29 4.59 2jrrA16 GLU 22 HB2 -0.03 -0.03 0.05 -0.04 2.09 2.04 2jrrA16 GLU 22 HB3 -0.02 -0.05 0.13 -0.04 1.99 2.00 2jrrA16 GLU 22 HG2 -0.02 -0.00 -0.06 -0.04 2.34 2.21 2jrrA16 GLU 22 HG3 -0.01 0.04 0.01 -0.04 2.34 2.33 2jrrA16 GLY 23 H -0.03 0.18 0.11 -0.55 8.43 8.14 2jrrA16 GLY 23 HA2 -0.04 0.12 0.33 -0.51 4.01 3.90 2jrrA16 GLY 23 HA3 -0.03 0.05 0.34 -0.51 4.01 3.86 2jrrA16 ALA 24 H -0.03 0.06 -0.10 -0.55 8.40 7.79 2jrrA16 ALA 24 HA -0.03 0.15 0.45 -0.75 4.34 4.15 2jrrA16 ALA 24 HB3 -0.01 0.01 0.06 -0.04 1.41 1.42 2jrrA16 LEU 25 H -0.05 0.06 -0.65 -0.55 8.37 7.18 2jrrA16 LEU 25 HA -0.04 0.20 0.68 -0.75 4.35 4.44 2jrrA16 LEU 25 HB2 -0.06 -0.30 0.17 -0.04 1.64 1.41 2jrrA16 LEU 25 HB3 -0.05 0.07 0.23 -0.04 1.64 1.85 2jrrA16 LEU 25 HG -0.02 -0.12 -0.07 -0.04 1.64 1.38 2jrrA16 LEU 25 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 2jrrA16 LEU 25 HD23 -0.00 0.05 -0.07 -0.04 0.89 0.84 2jrrA16 GLY 26 H -0.10 0.22 -0.45 -0.55 8.43 7.55 2jrrA16 GLY 26 HA2 -0.33 0.04 0.53 -0.51 4.01 3.73 2jrrA16 GLY 26 HA3 -0.15 0.00 0.21 -0.51 4.01 3.57 2jrrA16 HIS 27 H -0.35 0.68 0.38 -0.55 8.41 8.57 2jrrA16 HIS 27 HA -0.10 0.14 0.57 -0.75 4.63 4.49 2jrrA16 HIS 27 HB2 -0.18 0.07 0.22 -0.04 3.26 3.33 2jrrA16 HIS 27 HB3 -0.27 -0.07 0.04 -0.04 3.20 2.86 2jrrA16 HIS 27 HD2 -0.06 0.00 -0.11 -0.04 6.97 6.76 2jrrA16 HIS 27 HE1 0.06 0.00 -0.21 -0.04 7.75 7.56 2jrrA16 PRO 28 HA -0.03 0.07 0.36 -0.51 4.44 4.34 2jrrA16 PRO 28 HB2 -0.01 0.02 0.21 -0.04 2.28 2.46 2jrrA16 PRO 28 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2jrrA16 PRO 28 HG2 -0.04 0.03 0.03 -0.04 2.03 2.00 2jrrA16 PRO 28 HG3 -0.01 0.03 0.08 -0.04 2.03 2.08 2jrrA16 PRO 28 HD2 -0.04 0.07 0.12 -0.04 3.68 3.79 2jrrA16 PRO 28 HD3 0.01 0.20 0.19 -0.04 3.65 4.01 2jrrA16 ARG 29 H -0.08 0.64 -0.01 -0.55 8.46 8.46 2jrrA16 ARG 29 HA -0.23 -0.04 0.28 -0.75 4.34 3.60 2jrrA16 ARG 29 HB2 -0.03 -0.02 -0.12 -0.04 1.90 1.69 2jrrA16 ARG 29 HB3 0.03 0.14 0.09 -0.04 1.80 2.02 2jrrA16 ARG 29 HG2 0.21 -0.01 -0.04 -0.04 1.67 1.79 2jrrA16 ARG 29 HG3 -0.01 -0.03 -0.18 -0.04 1.67 1.40 2jrrA16 ARG 29 HD2 -0.48 -0.04 -0.10 -0.04 3.22 2.56 2jrrA16 ARG 29 HD3 -0.42 0.01 -0.05 -0.04 3.22 2.72 2jrrA16 VAL 30 H -0.25 0.19 -0.06 -0.55 8.24 7.57 2jrrA16 VAL 30 HA -0.04 0.21 0.88 -0.75 4.13 4.42 2jrrA16 VAL 30 HB -0.11 -0.01 -0.04 -0.04 2.12 1.92 2jrrA16 VAL 30 HG13 -0.26 0.01 -0.23 -0.04 0.97 0.45 2jrrA16 VAL 30 HG23 -0.28 -0.05 0.10 -0.04 0.95 0.68 2jrrA16 TRP 31 H 0.23 0.23 0.05 -0.55 7.97 7.93 2jrrA16 TRP 31 HA -0.04 0.13 0.80 -0.75 4.62 4.76 2jrrA16 TRP 31 HB2 -0.02 0.00 0.12 -0.04 3.23 3.29 2jrrA16 TRP 31 HB3 -0.03 0.03 -0.11 -0.04 3.23 3.08 2jrrA16 TRP 31 HD1 -0.02 0.08 -0.09 -0.04 7.22 7.15 2jrrA16 TRP 31 HE1 -0.01 0.04 -0.10 -0.04 10.20 10.08 2jrrA16 TRP 31 HE3 -0.05 0.03 -0.39 -0.04 7.59 7.14 2jrrA16 TRP 31 HZ2 -0.01 0.02 -0.06 -0.04 7.44 7.34 2jrrA16 TRP 31 HZ3 -0.03 0.03 -0.10 -0.04 7.13 6.98 2jrrA16 TRP 31 HH2 -0.02 0.00 -0.04 -0.04 7.19 7.09 2jrrA16 LEU 32 H 0.02 0.56 0.38 -0.55 8.37 8.79 2jrrA16 LEU 32 HA 0.10 0.12 0.75 -0.75 4.35 4.57 2jrrA16 LEU 32 HB2 -0.01 0.02 0.07 -0.04 1.64 1.67 2jrrA16 LEU 32 HB3 0.10 0.01 -0.02 -0.04 1.64 1.69 2jrrA16 LEU 32 HG 0.15 0.03 -0.02 -0.04 1.64 1.76 2jrrA16 LEU 32 HD13 0.10 -0.05 -0.18 -0.04 0.93 0.76 2jrrA16 LEU 32 HD23 0.31 -0.01 -0.13 -0.04 0.89 1.02 2jrrA16 GLN 33 H 0.05 0.18 0.17 -0.55 8.47 8.33 2jrrA16 GLN 33 HA 0.03 0.30 1.02 -0.75 4.36 4.96 2jrrA16 GLN 33 HB2 0.03 0.02 -0.09 -0.04 2.15 2.07 2jrrA16 GLN 33 HB3 0.02 -0.02 0.09 -0.04 2.02 2.06 2jrrA16 GLN 33 HG2 -0.01 -0.04 -0.12 -0.04 2.40 2.19 2jrrA16 GLN 33 HG3 -0.01 0.04 -0.49 -0.04 2.39 1.89 2jrrA16 GLN 33 HE21 -0.01 -0.05 -0.07 -0.04 6.97 6.80 2jrrA16 GLN 33 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.54 2jrrA16 ILE 34 H 0.02 0.71 0.23 -0.55 8.25 8.65 2jrrA16 ILE 34 HA -0.00 0.17 0.59 -0.75 4.18 4.18 2jrrA16 ILE 34 HB 0.03 -0.06 0.05 -0.04 1.89 1.87 2jrrA16 ILE 34 HG12 0.14 -0.01 -0.15 -0.04 1.49 1.44 2jrrA16 ILE 34 HG13 0.05 0.11 -0.07 -0.04 1.21 1.26 2jrrA16 ILE 34 HG23 0.04 -0.03 -0.40 -0.04 0.93 0.50 2jrrA16 ILE 34 HD13 0.13 -0.01 -0.32 -0.04 0.88 0.64 2jrrA16 PRO 35 HA -0.05 0.11 0.60 -0.51 4.44 4.58 2jrrA16 PRO 35 HB2 -0.11 -0.11 0.11 -0.04 2.28 2.13 2jrrA16 PRO 35 HB3 -0.08 0.12 0.12 -0.04 2.02 2.13 2jrrA16 PRO 35 HG2 -0.26 -0.13 0.27 -0.04 2.03 1.86 2jrrA16 PRO 35 HG3 -0.18 0.12 0.18 -0.04 2.03 2.10 2jrrA16 PRO 35 HD2 -0.17 0.20 0.22 -0.04 3.68 3.89 2jrrA16 PRO 35 HD3 -0.10 0.40 0.34 -0.04 3.65 4.26 2jrrA16 GLU 36 H -0.04 0.25 0.20 -0.55 8.60 8.47 2jrrA16 GLU 36 HA -0.02 0.02 0.30 -0.75 4.29 3.84 2jrrA16 GLU 36 HB2 -0.01 0.05 0.09 -0.04 2.09 2.18 2jrrA16 GLU 36 HB3 -0.01 0.07 0.13 -0.04 1.99 2.13 2jrrA16 GLU 36 HG2 -0.03 -0.06 0.11 -0.04 2.34 2.32 2jrrA16 GLU 36 HG3 -0.03 0.05 -0.16 -0.04 2.34 2.16 2jrrA16 ASP 37 H -0.06 0.00 -0.43 -0.55 8.40 7.36 2jrrA16 ASP 37 HA -0.04 0.12 0.44 -0.75 4.63 4.39 2jrrA16 ASP 37 HB2 -0.08 -0.02 0.03 -0.04 2.71 2.59 2jrrA16 ASP 37 HB3 -0.05 0.06 0.04 -0.04 2.70 2.71 2jrrA16 THR 38 H -0.15 0.21 -0.12 -0.55 8.28 7.67 2jrrA16 THR 38 HA -0.13 0.18 0.76 -0.75 4.39 4.44 2jrrA16 THR 38 HB -0.96 0.02 0.08 -0.04 4.32 3.41 2jrrA16 THR 38 HG23 -0.34 -0.01 0.04 -0.04 1.22 0.87 2jrrA16 GLY 39 H -0.14 0.55 0.16 -0.55 8.43 8.45 2jrrA16 GLY 39 HA2 0.04 -0.06 0.30 -0.51 4.01 3.78 2jrrA16 GLY 39 HA3 0.13 0.05 0.82 -0.51 4.01 4.51 2jrrA16 TRP 40 H -0.32 0.16 0.04 -0.55 7.97 7.30 2jrrA16 TRP 40 HA 0.06 0.35 0.78 -0.75 4.62 5.05 2jrrA16 TRP 40 HB2 0.03 -0.01 -0.21 -0.04 3.23 3.00 2jrrA16 TRP 40 HB3 0.03 0.06 -0.28 -0.04 3.23 2.99 2jrrA16 TRP 40 HD1 0.01 0.05 -0.35 -0.04 7.22 6.89 2jrrA16 TRP 40 HE1 -0.00 0.06 -0.08 -0.04 10.20 10.14 2jrrA16 TRP 40 HE3 0.02 -0.02 -0.51 -0.04 7.59 7.03 2jrrA16 TRP 40 HZ2 -0.00 0.02 -0.05 -0.04 7.44 7.37 2jrrA16 TRP 40 HZ3 -0.00 -0.04 -0.11 -0.04 7.13 6.94 2jrrA16 TRP 40 HH2 -0.01 0.01 -0.05 -0.04 7.19 7.10 2jrrA16 VAL 41 H 0.40 0.51 0.21 -0.55 8.24 8.81 2jrrA16 VAL 41 HA 0.04 0.12 0.67 -0.75 4.13 4.21 2jrrA16 VAL 41 HB 0.05 0.06 -0.09 -0.04 2.12 2.10 2jrrA16 VAL 41 HG13 0.30 -0.01 -0.19 -0.04 0.97 1.04 2jrrA16 VAL 41 HG23 0.08 0.03 0.05 -0.04 0.95 1.07 2jrrA16 GLU 42 H 0.23 0.18 0.15 -0.55 8.60 8.62 2jrrA16 GLU 42 HA 0.15 0.14 0.87 -0.75 4.29 4.70 2jrrA16 GLU 42 HB2 0.10 0.06 -0.10 -0.04 2.09 2.12 2jrrA16 GLU 42 HB3 0.33 -0.00 -0.02 -0.04 1.99 2.25 2jrrA16 GLU 42 HG2 0.27 -0.04 0.10 -0.04 2.34 2.63 2jrrA16 GLU 42 HG3 0.11 0.01 0.05 -0.04 2.34 2.46 2jrrA16 CYS 43 H 0.02 0.45 0.22 -0.55 8.50 8.65 2jrrA16 CYS 43 HA 0.13 0.23 0.94 -0.75 4.58 5.12 2jrrA16 CYS 43 HB2 0.26 -0.03 0.06 -0.04 2.97 3.21 2jrrA16 CYS 43 HB3 0.26 0.04 0.09 -0.04 2.97 3.33 2jrrA16 PRO 44 HA -0.09 0.07 0.25 -0.51 4.44 4.16 2jrrA16 PRO 44 HB2 -0.42 0.04 -0.04 -0.04 2.28 1.83 2jrrA16 PRO 44 HB3 -0.15 0.04 0.08 -0.04 2.02 1.94 2jrrA16 PRO 44 HG2 -0.22 0.03 0.04 -0.04 2.03 1.85 2jrrA16 PRO 44 HG3 -0.08 0.01 -0.02 -0.04 2.03 1.90 2jrrA16 PRO 44 HD2 -0.42 0.07 0.15 -0.04 3.68 3.44 2jrrA16 PRO 44 HD3 -0.04 0.50 0.12 -0.04 3.65 4.19 2jrrA16 TYR 45 H -0.16 -0.10 -0.82 -0.55 8.29 6.65 2jrrA16 TYR 45 HA -0.04 0.15 0.59 -0.75 4.56 4.51 2jrrA16 TYR 45 HB2 -0.47 -0.16 0.06 -0.04 3.06 2.45 2jrrA16 TYR 45 HB3 -0.33 0.09 0.00 -0.04 2.98 2.69 2jrrA16 TYR 45 HD2 -0.14 -0.01 -0.03 -0.04 7.15 6.92 2jrrA16 TYR 45 HE2 -0.05 0.00 -0.02 -0.04 6.85 6.73 2jrrA16 CYS 46 H 0.25 -0.01 -0.14 -0.55 8.50 8.05 2jrrA16 CYS 46 HA 0.09 0.11 0.28 -0.75 4.58 4.31 2jrrA16 CYS 46 HB2 0.09 -0.03 0.11 -0.04 2.97 3.09 2jrrA16 CYS 46 HB3 0.12 0.33 0.31 -0.04 2.97 3.69 2jrrA16 ASP 47 H 0.06 0.20 -0.03 -0.55 8.40 8.09 2jrrA16 ASP 47 HA 0.05 0.14 0.26 -0.75 4.63 4.32 2jrrA16 ASP 47 HB2 0.21 0.15 -0.10 -0.04 2.71 2.93 2jrrA16 ASP 47 HB3 0.12 -0.15 0.10 -0.04 2.70 2.73 2jrrA16 CYS 48 H -0.14 0.15 0.19 -0.55 8.50 8.15 2jrrA16 CYS 48 HA -0.13 0.23 0.59 -0.75 4.58 4.51 2jrrA16 CYS 48 HB2 -0.46 -0.08 -0.25 -0.04 2.97 2.15 2jrrA16 CYS 48 HB3 -0.22 -0.02 -0.24 -0.04 2.97 2.45 2jrrA16 LYS 49 H -0.18 0.80 0.31 -0.55 8.42 8.80 2jrrA16 LYS 49 HA -0.09 0.17 0.98 -0.75 4.32 4.63 2jrrA16 LYS 49 HB2 -0.12 0.01 0.02 -0.04 1.87 1.74 2jrrA16 LYS 49 HB3 -0.13 -0.00 0.17 -0.04 1.79 1.79 2jrrA16 LYS 49 HG2 0.08 -0.02 -0.36 -0.04 1.46 1.13 2jrrA16 LYS 49 HG3 0.01 -0.04 -0.20 -0.04 1.46 1.19 2jrrA16 LYS 49 HD2 -0.30 -0.02 -0.11 -0.04 1.69 1.22 2jrrA16 LYS 49 HD3 -0.94 -0.01 -0.17 -0.04 1.68 0.52 2jrrA16 LYS 49 HE2 -0.26 0.05 -0.08 -0.04 2.99 2.66 2jrrA16 LYS 49 HE3 -0.42 0.01 -0.08 -0.04 2.99 2.45 2jrrA16 TYR 50 H 0.07 0.73 0.23 -0.55 8.29 8.77 2jrrA16 TYR 50 HA 0.08 0.21 0.63 -0.75 4.56 4.72 2jrrA16 TYR 50 HB2 0.11 -0.06 0.14 -0.04 3.06 3.21 2jrrA16 TYR 50 HB3 0.08 0.04 -0.05 -0.04 2.98 3.01 2jrrA16 TYR 50 HD2 0.07 0.05 -0.13 -0.04 7.15 7.10 2jrrA16 TYR 50 HE2 0.05 0.00 -0.13 -0.04 6.85 6.73 2jrrA16 VAL 51 H 0.14 0.54 0.37 -0.55 8.24 8.74 2jrrA16 VAL 51 HA 0.24 0.18 0.96 -0.75 4.13 4.75 2jrrA16 VAL 51 HB 0.08 -0.07 0.01 -0.04 2.12 2.10 2jrrA16 VAL 51 HG13 0.10 0.03 -0.16 -0.04 0.97 0.90 2jrrA16 VAL 51 HG23 0.05 0.01 -0.09 -0.04 0.95 0.89 2jrrA16 LEU 52 H 0.15 0.58 0.20 -0.55 8.37 8.75 2jrrA16 LEU 52 HA 0.08 0.16 0.64 -0.75 4.35 4.49 2jrrA16 LEU 52 HB2 0.08 -0.01 -0.19 -0.04 1.64 1.47 2jrrA16 LEU 52 HB3 0.07 -0.10 -0.06 -0.04 1.64 1.50 2jrrA16 LEU 52 HG 0.04 0.23 -0.37 -0.04 1.64 1.50 2jrrA16 LEU 52 HD13 0.04 0.04 -0.47 -0.04 0.93 0.50 2jrrA16 LEU 52 HD23 0.02 -0.04 -0.16 -0.04 0.89 0.67 2jrrA16 LYS 53 H 0.05 0.60 0.23 -0.55 8.42 8.74 2jrrA16 LYS 53 HA 0.04 0.01 0.51 -0.75 4.32 4.13 2jrrA16 LYS 53 HB2 0.04 0.06 0.06 -0.04 1.87 1.98 2jrrA16 LYS 53 HB3 0.03 0.03 0.16 -0.04 1.79 1.97 2jrrA16 LYS 53 HG2 0.03 0.02 -0.13 -0.04 1.46 1.33 2jrrA16 LYS 53 HG3 0.03 -0.03 0.06 -0.04 1.46 1.48 2jrrA16 LYS 53 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 2jrrA16 LYS 53 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.64 2jrrA16 LYS 53 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 2jrrA16 LYS 53 HE3 0.03 0.04 -0.10 -0.04 2.99 2.92 2jrrA16 GLY 54 H 0.03 0.14 0.18 -0.55 8.43 8.24 2jrrA16 GLY 54 HA2 0.02 0.02 0.34 -0.51 4.01 3.88 2jrrA16 GLY 54 HA3 0.02 0.08 0.42 -0.51 4.01 4.02 2jrrA16 SER 55 H 0.04 0.16 -0.46 -0.55 8.46 7.65 2jrrA16 SER 55 HA 0.01 0.20 0.67 -0.75 4.49 4.62 2jrrA16 SER 55 HB2 0.03 0.06 -0.17 -0.04 3.95 3.83 2jrrA16 SER 55 HB3 0.05 0.15 0.05 -0.04 3.93 4.14 2jrrA16 LYS 56 H 0.01 0.25 0.12 -0.55 8.42 8.25 2jrrA16 LYS 56 HA 0.00 0.06 0.32 -0.75 4.32 3.95 2jrrA16 LYS 56 HB2 -0.01 0.35 0.05 -0.04 1.87 2.22 2jrrA16 LYS 56 HB3 0.03 0.06 -0.37 -0.04 1.79 1.48 2jrrA16 LYS 56 HG2 0.01 0.22 0.00 -0.04 1.46 1.64 2jrrA16 LYS 56 HG3 0.02 -0.07 -0.08 -0.04 1.46 1.29 2jrrA16 LYS 56 HD2 -0.02 -0.06 0.06 -0.04 1.69 1.63 2jrrA16 LYS 56 HD3 -0.02 0.00 0.06 -0.04 1.68 1.69 2jrrA16 LYS 56 HE2 -0.01 0.05 0.05 -0.04 2.99 3.04 2jrrA16 LYS 56 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 2jrrA16 ALA 57 H 0.09 0.04 -0.16 -0.55 8.40 7.82 2jrrA16 ALA 57 HA 0.08 0.13 0.36 -0.75 4.34 4.15 2jrrA16 ALA 57 HB3 0.18 0.05 0.06 -0.04 1.41 1.66 2jrrA16 ASP 58 H 0.04 0.42 -0.68 -0.55 8.40 7.63 2jrrA16 ASP 58 HA 0.05 0.08 0.47 -0.75 4.63 4.47 2jrrA16 ASP 58 HB2 0.04 -0.14 0.14 -0.04 2.71 2.70 2jrrA16 ASP 58 HB3 0.03 0.22 0.03 -0.04 2.70 2.93 2jrrA16 ALA 59 H 0.02 0.29 -0.17 -0.55 8.40 7.98 2jrrA16 ALA 59 HA 0.05 0.11 0.45 -0.75 4.34 4.20 2jrrA16 ALA 59 HB3 -0.07 0.01 0.12 -0.04 1.41 1.44 2jrrA16 LEU 60 H 0.05 0.53 -0.51 -0.55 8.37 7.89 2jrrA16 LEU 60 HA 0.06 0.04 0.48 -0.75 4.35 4.18 2jrrA16 LEU 60 HB2 0.04 -0.08 0.04 -0.04 1.64 1.60 2jrrA16 LEU 60 HB3 0.04 0.11 0.02 -0.04 1.64 1.77 2jrrA16 LEU 60 HG 0.04 0.21 0.08 -0.04 1.64 1.94 2jrrA16 LEU 60 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.79 2jrrA16 LEU 60 HD23 0.03 0.01 0.02 -0.04 0.89 0.90 2jrrA16 GLU 61 H 0.08 0.14 0.15 -0.55 8.60 8.42 2jrrA16 GLU 61 HA 0.08 -0.02 0.34 -0.75 4.29 3.94 2jrrA16 GLU 61 HB2 0.05 0.21 -0.10 -0.04 2.09 2.21 2jrrA16 GLU 61 HB3 0.05 -0.02 0.20 -0.04 1.99 2.17 2jrrA16 GLU 61 HG2 0.05 -0.01 0.04 -0.04 2.34 2.38 2jrrA16 GLU 61 HG3 0.04 -0.03 -0.15 -0.04 2.34 2.16 2jrrA16 HIS 62 H 0.18 0.15 -0.29 -0.55 8.41 7.91 2jrrA16 HIS 62 HA 0.06 0.16 0.31 -0.75 4.63 4.41 2jrrA16 HIS 62 HB2 0.04 0.23 -0.04 -0.04 3.26 3.45 2jrrA16 HIS 62 HB3 0.06 -0.06 0.05 -0.04 3.20 3.20 2jrrA16 HIS 62 HD2 0.08 -0.04 0.01 -0.04 6.97 6.97 2jrrA16 HIS 62 HE1 0.02 -0.02 0.01 -0.04 7.75 7.71 2jrrA16 HIS 63 H 0.13 0.01 -0.88 -0.55 8.41 7.13 2jrrA16 HIS 63 HA -0.06 -0.01 0.18 -0.75 4.63 3.98 2jrrA16 HIS 63 HB2 -0.08 0.03 -0.15 -0.04 3.26 3.02 2jrrA16 HIS 63 HB3 -0.11 0.23 0.01 -0.04 3.20 3.29 2jrrA16 HIS 63 HD2 -0.08 -0.01 0.02 -0.04 6.97 6.85 2jrrA16 HIS 63 HE1 -0.05 -0.02 0.03 -0.04 7.75 7.67 2jrrA16 HIS 64 H 0.17 -0.02 -0.47 -0.55 8.41 7.54 2jrrA16 HIS 64 HA -0.12 0.11 0.74 -0.75 4.63 4.61 2jrrA16 HIS 64 HB2 0.17 0.07 -0.06 -0.04 3.26 3.41 2jrrA16 HIS 64 HB3 0.09 -0.04 0.04 -0.04 3.20 3.25 2jrrA16 HIS 64 HD2 0.07 0.00 0.00 -0.04 6.97 7.00 2jrrA16 HIS 64 HE1 0.05 -0.03 0.00 -0.04 7.75 7.73 2jrrA16 HIS 65 H -0.40 0.14 0.14 -0.55 8.41 7.74 2jrrA16 HIS 65 HA -0.02 0.11 0.49 -0.75 4.63 4.46 2jrrA16 HIS 65 HB2 -0.18 0.06 0.10 -0.04 3.26 3.19 2jrrA16 HIS 65 HB3 -0.11 -0.25 0.14 -0.04 3.20 2.93 2jrrA16 HIS 65 HD2 -0.08 0.01 -0.06 -0.04 6.97 6.81 2jrrA16 HIS 65 HE1 -0.10 0.02 -0.00 -0.04 7.75 7.62 2jrrA16 HIS 66 H -0.09 0.05 0.14 -0.55 8.41 7.96 2jrrA16 HIS 66 HA 0.09 0.18 0.55 -0.75 4.63 4.69 2jrrA16 HIS 66 HB2 0.08 0.02 0.16 -0.04 3.26 3.48 2jrrA16 HIS 66 HB3 0.13 0.11 -0.15 -0.04 3.20 3.24 2jrrA16 HIS 66 HD2 0.11 0.05 -0.07 -0.04 6.97 7.02 2jrrA16 HIS 66 HE1 0.06 -0.00 -0.05 -0.04 7.75 7.71 2jrrA16 HIS 67 H -0.05 -0.03 0.03 -0.55 8.41 7.82 2jrrA16 HIS 67 HA -0.11 0.25 0.57 -0.75 4.63 4.59 2jrrA16 HIS 67 HB2 -0.32 -0.01 0.01 -0.04 3.26 2.90 2jrrA16 HIS 67 HB3 -0.25 0.01 0.09 -0.04 3.20 3.01 2jrrA16 HIS 67 HD2 -0.10 0.00 0.02 -0.04 6.97 6.85 2jrrA16 HIS 67 HE1 -0.05 0.01 0.01 -0.04 7.75 7.67