============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 5 0.900 -7.023 2.240 -10.708 -99.200 -91.000 HIS 6 0.900 -1.622 0.049 -4.864 -99.200 -91.000 HIS 7 0.900 -1.685 -6.839 -8.292 -99.200 -91.000 HIS 8 0.900 3.985 -2.469 -10.603 -99.200 -91.000 HIS 9 0.900 -1.083 -10.979 -11.892 -99.200 -91.000 HIS 10 0.900 5.272 -5.365 -14.910 -99.200 -91.000 HIS 20 0.900 -8.817 -8.286 -15.465 -99.200 -91.000 TRP 33 1.040 2.134 4.130 -24.353 -99.200 -91.000 TRP6 33 1.020 3.922 5.557 -24.927 -99.200 -91.000 PHE 57 1.000 -1.510 -9.859 -31.584 -99.200 -91.000 TYR 58 0.840 3.073 -5.823 -40.912 -99.200 -91.000 HIS 60 0.900 4.231 1.122 -40.642 -99.200 -91.000 TYR 61 0.840 8.791 1.571 -34.342 -99.200 -91.000 TYR 64 0.840 11.457 10.664 -41.925 -99.200 -91.000 TRP 71 1.040 3.807 -10.041 -39.993 -99.200 -91.000 TRP6 71 1.020 1.541 -10.694 -39.967 -99.200 -91.000 TYR 85 0.840 -6.001 -6.897 -11.320 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rnzA20 MET -4 HA 0.01 -0.13 0.21 -0.75 4.52 3.86 2rnzA20 MET -4 HB2 0.01 0.06 -0.03 -0.04 2.15 2.14 2rnzA20 MET -4 HB3 0.01 -0.04 0.05 -0.04 2.03 2.01 2rnzA20 MET -4 HG2 0.00 -0.03 0.07 -0.04 2.63 2.63 2rnzA20 MET -4 HG3 0.00 0.03 0.04 -0.04 2.56 2.59 2rnzA20 MET -4 HE3 0.00 -0.01 0.01 -0.04 2.10 2.07 2rnzA20 GLY -3 H 0.02 0.02 0.02 -0.55 8.43 7.94 2rnzA20 GLY -3 HA2 0.01 0.24 0.85 -0.51 4.01 4.60 2rnzA20 GLY -3 HA3 0.03 -0.05 0.37 -0.51 4.01 3.85 2rnzA20 SER -2 H 0.06 0.26 0.17 -0.55 8.46 8.41 2rnzA20 SER -2 HA 0.04 0.07 0.43 -0.75 4.49 4.28 2rnzA20 SER -2 HB2 0.03 0.16 -0.33 -0.04 3.95 3.77 2rnzA20 SER -2 HB3 0.06 0.03 -0.14 -0.04 3.93 3.84 2rnzA20 SER -1 H 0.06 0.13 0.13 -0.55 8.46 8.23 2rnzA20 SER -1 HA 0.07 0.11 0.64 -0.75 4.49 4.55 2rnzA20 SER -1 HB2 -0.00 0.03 -0.00 -0.04 3.95 3.94 2rnzA20 SER -1 HB3 0.01 0.00 0.07 -0.04 3.93 3.97 2rnzA20 HIS 0 H -0.10 0.21 0.17 -0.55 8.41 8.14 2rnzA20 HIS 0 HA 0.14 0.19 0.79 -0.75 4.63 4.99 2rnzA20 HIS 0 HB2 0.10 -0.09 0.03 -0.04 3.26 3.27 2rnzA20 HIS 0 HB3 0.07 0.04 -0.25 -0.04 3.20 3.01 2rnzA20 HIS 0 HD2 0.05 0.17 0.06 -0.04 6.97 7.21 2rnzA20 HIS 0 HE1 0.05 -0.04 -0.06 -0.04 7.75 7.66 2rnzA20 HIS 1 H 0.13 0.35 0.12 -0.55 8.41 8.47 2rnzA20 HIS 1 HA 0.03 0.08 0.66 -0.75 4.63 4.66 2rnzA20 HIS 1 HB2 0.03 -0.02 0.01 -0.04 3.26 3.25 2rnzA20 HIS 1 HB3 -0.04 0.07 -0.15 -0.04 3.20 3.03 2rnzA20 HIS 1 HD2 0.02 -0.07 -0.19 -0.04 6.97 6.69 2rnzA20 HIS 1 HE1 0.01 0.09 0.04 -0.04 7.75 7.85 2rnzA20 HIS 2 H 0.12 0.24 0.11 -0.55 8.41 8.33 2rnzA20 HIS 2 HA -0.06 0.00 0.46 -0.75 4.63 4.28 2rnzA20 HIS 2 HB2 -0.13 0.18 -0.31 -0.04 3.26 2.97 2rnzA20 HIS 2 HB3 -0.35 0.01 -0.11 -0.04 3.20 2.71 2rnzA20 HIS 2 HD2 -0.14 0.05 0.10 -0.04 6.97 6.94 2rnzA20 HIS 2 HE1 -0.31 0.01 -0.05 -0.04 7.75 7.36 2rnzA20 HIS 3 H -0.25 0.10 0.10 -0.55 8.41 7.81 2rnzA20 HIS 3 HA -0.21 0.20 0.68 -0.75 4.63 4.55 2rnzA20 HIS 3 HB2 -0.34 -0.06 0.22 -0.04 3.26 3.04 2rnzA20 HIS 3 HB3 -0.63 -0.01 0.05 -0.04 3.20 2.56 2rnzA20 HIS 3 HD2 -0.46 0.02 0.01 -0.04 6.97 6.49 2rnzA20 HIS 3 HE1 -0.06 0.01 -0.05 -0.04 7.75 7.61 2rnzA20 HIS 4 H -0.24 0.05 0.11 -0.55 8.41 7.80 2rnzA20 HIS 4 HA -0.13 0.04 0.27 -0.75 4.63 4.05 2rnzA20 HIS 4 HB2 -0.27 -0.07 -0.37 -0.04 3.26 2.51 2rnzA20 HIS 4 HB3 -0.08 0.15 0.09 -0.04 3.20 3.31 2rnzA20 HIS 4 HD2 0.03 -0.04 -0.01 -0.04 6.97 6.91 2rnzA20 HIS 4 HE1 0.12 0.05 0.03 -0.04 7.75 7.90 2rnzA20 HIS 5 H 0.02 -0.05 -0.14 -0.55 8.41 7.69 2rnzA20 HIS 5 HA -0.05 0.07 0.42 -0.75 4.63 4.32 2rnzA20 HIS 5 HB2 0.00 -0.08 0.09 -0.04 3.26 3.24 2rnzA20 HIS 5 HB3 -0.02 0.10 -0.04 -0.04 3.20 3.20 2rnzA20 HIS 5 HD2 -0.05 0.16 -0.26 -0.04 6.97 6.77 2rnzA20 HIS 5 HE1 -0.06 0.00 -0.02 -0.04 7.75 7.63 2rnzA20 SER 6 H -0.03 0.10 0.18 -0.55 8.46 8.16 2rnzA20 SER 6 HA -0.04 0.21 0.86 -0.75 4.49 4.76 2rnzA20 SER 6 HB2 -0.05 -0.09 -0.00 -0.04 3.95 3.77 2rnzA20 SER 6 HB3 -0.05 -0.02 0.11 -0.04 3.93 3.93 2rnzA20 SER 7 H -0.02 0.27 0.18 -0.55 8.46 8.34 2rnzA20 SER 7 HA -0.01 0.15 0.53 -0.75 4.49 4.40 2rnzA20 SER 7 HB2 -0.00 -0.03 -0.12 -0.04 3.95 3.76 2rnzA20 SER 7 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.91 2rnzA20 GLY 8 H -0.00 0.23 0.10 -0.55 8.43 8.22 2rnzA20 GLY 8 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 2rnzA20 GLY 8 HA3 0.00 0.15 0.96 -0.51 4.01 4.62 2rnzA20 LEU 9 H 0.01 0.15 0.06 -0.55 8.37 8.04 2rnzA20 LEU 9 HA 0.01 0.19 0.92 -0.75 4.35 4.71 2rnzA20 LEU 9 HB2 0.00 0.03 -0.05 -0.04 1.64 1.59 2rnzA20 LEU 9 HB3 0.00 -0.09 0.19 -0.04 1.64 1.70 2rnzA20 LEU 9 HG 0.00 0.04 -0.09 -0.04 1.64 1.55 2rnzA20 LEU 9 HD13 -0.00 -0.00 0.06 -0.04 0.93 0.94 2rnzA20 LEU 9 HD23 -0.00 0.01 0.05 -0.04 0.89 0.91 2rnzA20 VAL 10 H 0.01 0.07 0.15 -0.55 8.24 7.92 2rnzA20 VAL 10 HA 0.02 0.12 0.57 -0.75 4.13 4.09 2rnzA20 VAL 10 HB 0.01 0.03 0.04 -0.04 2.12 2.16 2rnzA20 VAL 10 HG13 0.02 -0.01 0.04 -0.04 0.97 0.97 2rnzA20 VAL 10 HG23 0.03 0.02 -0.14 -0.04 0.95 0.81 2rnzA20 PRO 11 HA 0.03 0.03 0.37 -0.51 4.44 4.35 2rnzA20 PRO 11 HB2 0.06 0.05 0.09 -0.04 2.28 2.44 2rnzA20 PRO 11 HB3 0.06 0.03 0.09 -0.04 2.02 2.16 2rnzA20 PRO 11 HG2 0.06 0.04 0.20 -0.04 2.03 2.30 2rnzA20 PRO 11 HG3 0.09 -0.01 0.15 -0.04 2.03 2.22 2rnzA20 PRO 11 HD2 0.04 0.06 0.25 -0.04 3.68 3.99 2rnzA20 PRO 11 HD3 0.04 0.18 0.29 -0.04 3.65 4.12 2rnzA20 ARG 12 H 0.02 0.19 0.11 -0.55 8.46 8.22 2rnzA20 ARG 12 HA 0.05 0.20 0.76 -0.75 4.34 4.60 2rnzA20 ARG 12 HB2 0.03 -0.01 -0.24 -0.04 1.90 1.64 2rnzA20 ARG 12 HB3 0.03 -0.00 0.18 -0.04 1.80 1.96 2rnzA20 ARG 12 HG2 0.04 -0.04 0.04 -0.04 1.67 1.66 2rnzA20 ARG 12 HG3 0.06 0.03 0.05 -0.04 1.67 1.77 2rnzA20 ARG 12 HD2 0.05 0.07 0.07 -0.04 3.22 3.37 2rnzA20 ARG 12 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 2rnzA20 GLY 13 H 0.06 0.10 -0.08 -0.55 8.43 7.97 2rnzA20 GLY 13 HA2 0.06 0.14 0.66 -0.51 4.01 4.36 2rnzA20 GLY 13 HA3 -0.07 -0.01 0.32 -0.51 4.01 3.75 2rnzA20 SER 14 H 0.06 -0.03 0.14 -0.55 8.46 8.08 2rnzA20 SER 14 HA 0.15 0.15 0.38 -0.75 4.49 4.42 2rnzA20 SER 14 HB2 0.06 0.01 0.17 -0.04 3.95 4.15 2rnzA20 SER 14 HB3 0.08 -0.05 0.14 -0.04 3.93 4.05 2rnzA20 HIS 15 H 0.24 0.17 0.10 -0.55 8.41 8.38 2rnzA20 HIS 15 HA 0.15 0.23 0.70 -0.75 4.63 4.95 2rnzA20 HIS 15 HB2 0.39 0.02 0.04 -0.04 3.26 3.67 2rnzA20 HIS 15 HB3 0.19 -0.02 0.06 -0.04 3.20 3.39 2rnzA20 HIS 15 HD2 0.08 -0.06 0.03 -0.04 6.97 6.97 2rnzA20 HIS 15 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 2rnzA20 MET 16 H 0.11 0.07 -0.55 -0.55 8.47 7.55 2rnzA20 MET 16 HA 0.01 0.21 0.83 -0.75 4.52 4.82 2rnzA20 MET 16 HB2 0.06 0.14 -0.04 -0.04 2.15 2.27 2rnzA20 MET 16 HB3 0.02 -0.04 -0.08 -0.04 2.03 1.90 2rnzA20 MET 16 HG2 0.05 0.11 -0.14 -0.04 2.63 2.61 2rnzA20 MET 16 HG3 0.07 -0.02 -0.25 -0.04 2.56 2.33 2rnzA20 MET 16 HE3 0.01 0.02 -0.04 -0.04 2.10 2.05 2rnzA20 SER 17 H -0.01 0.24 0.08 -0.55 8.46 8.23 2rnzA20 SER 17 HA 0.02 0.19 0.81 -0.75 4.49 4.76 2rnzA20 SER 17 HB2 -0.02 -0.02 0.01 -0.04 3.95 3.88 2rnzA20 SER 17 HB3 0.00 -0.04 0.04 -0.04 3.93 3.89 2rnzA20 VAL 18 H 0.04 0.25 0.12 -0.55 8.24 8.10 2rnzA20 VAL 18 HA -0.08 0.10 0.34 -0.75 4.13 3.74 2rnzA20 VAL 18 HB 0.11 0.00 0.09 -0.04 2.12 2.28 2rnzA20 VAL 18 HG13 0.01 0.02 -0.09 -0.04 0.97 0.86 2rnzA20 VAL 18 HG23 0.22 0.01 0.06 -0.04 0.95 1.20 2rnzA20 ASP 19 H 0.02 0.06 -0.24 -0.55 8.40 7.68 2rnzA20 ASP 19 HA 0.01 0.11 0.38 -0.75 4.63 4.37 2rnzA20 ASP 19 HB2 0.02 -0.02 0.07 -0.04 2.71 2.74 2rnzA20 ASP 19 HB3 0.00 0.02 -0.06 -0.04 2.70 2.62 2rnzA20 ASP 20 H -0.02 0.31 -0.75 -0.55 8.40 7.39 2rnzA20 ASP 20 HA -0.02 0.16 0.69 -0.75 4.63 4.71 2rnzA20 ASP 20 HB2 -0.02 -0.10 0.02 -0.04 2.71 2.57 2rnzA20 ASP 20 HB3 -0.02 0.01 0.12 -0.04 2.70 2.77 2rnzA20 ILE 21 H -0.05 0.36 -0.48 -0.55 8.25 7.52 2rnzA20 ILE 21 HA -0.07 0.09 0.90 -0.75 4.18 4.35 2rnzA20 ILE 21 HB -0.18 0.13 0.11 -0.04 1.89 1.91 2rnzA20 ILE 21 HG12 -0.10 -0.00 -0.13 -0.04 1.49 1.22 2rnzA20 ILE 21 HG13 -0.10 0.03 -0.11 -0.04 1.21 0.98 2rnzA20 ILE 21 HG23 -0.18 0.03 -0.10 -0.04 0.93 0.64 2rnzA20 ILE 21 HD13 -0.28 -0.03 -0.08 -0.04 0.88 0.45 2rnzA20 ILE 22 H -0.06 0.08 0.08 -0.55 8.25 7.79 2rnzA20 ILE 22 HA -0.04 0.21 0.75 -0.75 4.18 4.35 2rnzA20 ILE 22 HB -0.03 -0.08 0.16 -0.04 1.89 1.90 2rnzA20 ILE 22 HG12 -0.05 -0.07 -0.02 -0.04 1.49 1.32 2rnzA20 ILE 22 HG13 -0.05 0.10 -0.39 -0.04 1.21 0.83 2rnzA20 ILE 22 HG23 -0.03 0.03 -0.12 -0.04 0.93 0.77 2rnzA20 ILE 22 HD13 -0.03 0.00 -0.03 -0.04 0.88 0.77 2rnzA20 ILE 23 H -0.03 0.13 0.12 -0.55 8.25 7.92 2rnzA20 ILE 23 HA -0.05 0.15 0.73 -0.75 4.18 4.26 2rnzA20 ILE 23 HB -0.02 -0.02 0.06 -0.04 1.89 1.87 2rnzA20 ILE 23 HG12 -0.02 -0.07 -0.01 -0.04 1.49 1.35 2rnzA20 ILE 23 HG13 -0.01 0.01 0.02 -0.04 1.21 1.19 2rnzA20 ILE 23 HG23 -0.02 -0.02 0.10 -0.04 0.93 0.95 2rnzA20 ILE 23 HD13 -0.02 0.01 -0.17 -0.04 0.88 0.66 2rnzA20 LYS 24 H -0.04 0.45 0.22 -0.55 8.42 8.49 2rnzA20 LYS 24 HA -0.04 0.14 0.43 -0.75 4.32 4.10 2rnzA20 LYS 24 HB2 -0.03 0.18 0.12 -0.04 1.87 2.10 2rnzA20 LYS 24 HB3 -0.03 -0.05 0.21 -0.04 1.79 1.87 2rnzA20 LYS 24 HG2 -0.02 0.02 -0.01 -0.04 1.46 1.41 2rnzA20 LYS 24 HG3 -0.02 -0.01 -0.13 -0.04 1.46 1.26 2rnzA20 LYS 24 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 2rnzA20 LYS 24 HD3 -0.01 0.00 0.04 -0.04 1.68 1.67 2rnzA20 LYS 24 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2rnzA20 LYS 24 HE3 -0.01 0.03 0.04 -0.04 2.99 3.02 2rnzA20 CYS 25 H -0.07 0.08 -0.14 -0.55 8.50 7.82 2rnzA20 CYS 25 HA -0.07 0.20 0.76 -0.75 4.58 4.72 2rnzA20 CYS 25 HB2 -0.07 0.02 -0.25 -0.04 2.97 2.64 2rnzA20 CYS 25 HB3 -0.08 -0.02 -0.12 -0.04 2.97 2.71 2rnzA20 GLN 26 H -0.11 0.16 0.14 -0.55 8.47 8.12 2rnzA20 GLN 26 HA -0.18 0.21 0.85 -0.75 4.36 4.48 2rnzA20 GLN 26 HB2 -0.33 0.02 -0.02 -0.04 2.15 1.78 2rnzA20 GLN 26 HB3 -0.19 0.01 0.04 -0.04 2.02 1.84 2rnzA20 GLN 26 HG2 -0.14 -0.05 0.24 -0.04 2.40 2.41 2rnzA20 GLN 26 HG3 -0.24 -0.01 0.03 -0.04 2.39 2.13 2rnzA20 GLN 26 HE21 -0.10 -0.01 0.03 -0.04 6.97 6.85 2rnzA20 GLN 26 HE22 -0.08 0.01 0.02 -0.04 7.69 7.61 2rnzA20 CYS 27 H -0.18 0.78 0.37 -0.55 8.50 8.92 2rnzA20 CYS 27 HA -0.08 0.15 0.93 -0.75 4.58 4.83 2rnzA20 CYS 27 HB2 -0.07 0.01 -0.13 -0.04 2.97 2.74 2rnzA20 CYS 27 HB3 -0.03 -0.03 -0.17 -0.04 2.97 2.70 2rnzA20 TRP 28 H 0.13 0.17 0.15 -0.55 7.97 7.87 2rnzA20 TRP 28 HA -0.05 0.05 0.62 -0.75 4.62 4.49 2rnzA20 TRP 28 HB2 -0.02 0.00 0.20 -0.04 3.23 3.37 2rnzA20 TRP 28 HB3 -0.03 0.04 -0.03 -0.04 3.23 3.18 2rnzA20 TRP 28 HD1 -0.02 0.00 0.04 -0.04 7.22 7.20 2rnzA20 TRP 28 HE1 -0.02 0.00 -0.01 -0.04 10.20 10.13 2rnzA20 TRP 28 HE3 -0.04 0.17 -0.00 -0.04 7.59 7.68 2rnzA20 TRP 28 HZ2 -0.03 -0.00 -0.03 -0.04 7.44 7.33 2rnzA20 TRP 28 HZ3 -0.05 -0.01 -0.21 -0.04 7.13 6.82 2rnzA20 TRP 28 HH2 -0.04 -0.00 -0.06 -0.04 7.19 7.04 2rnzA20 VAL 29 H 0.23 0.47 0.48 -0.55 8.24 8.87 2rnzA20 VAL 29 HA 0.11 0.10 0.84 -0.75 4.13 4.43 2rnzA20 VAL 29 HB 0.10 -0.08 -0.14 -0.04 2.12 1.96 2rnzA20 VAL 29 HG13 0.11 0.02 -0.21 -0.04 0.97 0.84 2rnzA20 VAL 29 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.74 2rnzA20 GLN 30 H 0.08 0.23 0.10 -0.55 8.47 8.33 2rnzA20 GLN 30 HA 0.05 0.10 0.90 -0.75 4.36 4.67 2rnzA20 GLN 30 HB2 0.01 -0.05 0.02 -0.04 2.15 2.09 2rnzA20 GLN 30 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 2rnzA20 GLN 30 HG2 -0.00 0.21 -0.06 -0.04 2.40 2.50 2rnzA20 GLN 30 HG3 -0.03 -0.05 0.01 -0.04 2.39 2.27 2rnzA20 GLN 30 HE21 -0.02 0.10 -0.10 -0.04 6.97 6.91 2rnzA20 GLN 30 HE22 -0.04 -0.04 -0.04 -0.04 7.69 7.53 2rnzA20 LYS 31 H 0.05 0.27 0.14 -0.55 8.42 8.33 2rnzA20 LYS 31 HA 0.04 0.13 0.49 -0.75 4.32 4.23 2rnzA20 LYS 31 HB2 0.04 -0.10 -0.01 -0.04 1.87 1.76 2rnzA20 LYS 31 HB3 0.04 -0.09 0.08 -0.04 1.79 1.78 2rnzA20 LYS 31 HG2 0.08 0.04 -0.22 -0.04 1.46 1.33 2rnzA20 LYS 31 HG3 0.07 -0.05 -0.19 -0.04 1.46 1.26 2rnzA20 LYS 31 HD2 0.09 0.00 -0.11 -0.04 1.69 1.63 2rnzA20 LYS 31 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.62 2rnzA20 LYS 31 HE2 0.05 0.04 -0.09 -0.04 2.99 2.95 2rnzA20 LYS 31 HE3 0.08 -0.02 -0.36 -0.04 2.99 2.64 2rnzA20 ASN 32 H 0.02 0.11 0.15 -0.55 8.53 8.26 2rnzA20 ASN 32 HA 0.01 0.14 0.38 -0.75 4.76 4.54 2rnzA20 ASN 32 HB2 0.02 -0.09 0.12 -0.04 2.88 2.88 2rnzA20 ASN 32 HB3 0.01 0.05 0.04 -0.04 2.79 2.85 2rnzA20 ASN 32 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 2rnzA20 ASN 32 HD22 0.01 0.02 0.03 -0.04 7.74 7.77 2rnzA20 ASP 33 H 0.02 -0.02 -0.16 -0.55 8.40 7.69 2rnzA20 ASP 33 HA 0.01 0.27 0.75 -0.75 4.63 4.91 2rnzA20 ASP 33 HB2 0.01 0.01 0.17 -0.04 2.71 2.86 2rnzA20 ASP 33 HB3 0.01 0.05 -0.09 -0.04 2.70 2.64 2rnzA20 GLU 34 H 0.02 0.14 -0.28 -0.55 8.60 7.94 2rnzA20 GLU 34 HA 0.02 0.23 0.76 -0.75 4.29 4.55 2rnzA20 GLU 34 HB2 0.04 -0.12 -0.06 -0.04 2.09 1.91 2rnzA20 GLU 34 HB3 0.05 0.01 0.01 -0.04 1.99 2.02 2rnzA20 GLU 34 HG2 0.03 0.04 0.05 -0.04 2.34 2.42 2rnzA20 GLU 34 HG3 0.02 0.10 -0.36 -0.04 2.34 2.06 2rnzA20 GLU 35 H 0.05 0.21 0.12 -0.55 8.60 8.43 2rnzA20 GLU 35 HA 0.07 0.16 1.00 -0.75 4.29 4.77 2rnzA20 GLU 35 HB2 0.01 -0.04 -0.08 -0.04 2.09 1.94 2rnzA20 GLU 35 HB3 0.06 -0.01 0.05 -0.04 1.99 2.05 2rnzA20 GLU 35 HG2 -0.08 0.00 -0.01 -0.04 2.34 2.21 2rnzA20 GLU 35 HG3 -0.01 0.08 0.13 -0.04 2.34 2.50 2rnzA20 ARG 36 H 0.15 0.69 0.34 -0.55 8.46 9.10 2rnzA20 ARG 36 HA 0.09 0.16 0.84 -0.75 4.34 4.68 2rnzA20 ARG 36 HB2 0.13 0.00 -0.04 -0.04 1.90 1.95 2rnzA20 ARG 36 HB3 -0.04 -0.01 0.12 -0.04 1.80 1.83 2rnzA20 ARG 36 HG2 0.09 -0.01 -0.54 -0.04 1.67 1.16 2rnzA20 ARG 36 HG3 0.15 -0.02 -0.10 -0.04 1.67 1.66 2rnzA20 ARG 36 HD2 0.06 -0.02 0.06 -0.04 3.22 3.27 2rnzA20 ARG 36 HD3 0.03 0.08 0.16 -0.04 3.22 3.45 2rnzA20 LEU 37 H -0.23 0.19 0.22 -0.55 8.37 8.00 2rnzA20 LEU 37 HA -0.21 0.07 1.12 -0.75 4.35 4.57 2rnzA20 LEU 37 HB2 -0.82 0.01 -0.07 -0.04 1.64 0.72 2rnzA20 LEU 37 HB3 -0.42 -0.04 0.08 -0.04 1.64 1.22 2rnzA20 LEU 37 HG -0.44 0.12 -0.18 -0.04 1.64 1.10 2rnzA20 LEU 37 HD13 -0.97 -0.01 -0.25 -0.04 0.93 -0.34 2rnzA20 LEU 37 HD23 -0.49 -0.01 -0.08 -0.04 0.89 0.26 2rnzA20 ALA 38 H -0.24 0.68 0.35 -0.55 8.40 8.65 2rnzA20 ALA 38 HA -0.36 0.17 0.94 -0.75 4.34 4.35 2rnzA20 ALA 38 HB3 -0.00 -0.00 -0.05 -0.04 1.41 1.32 2rnzA20 GLU 39 H -0.11 0.54 0.37 -0.55 8.60 8.85 2rnzA20 GLU 39 HA -0.13 0.31 1.12 -0.75 4.29 4.83 2rnzA20 GLU 39 HB2 -0.14 -0.05 -0.12 -0.04 2.09 1.74 2rnzA20 GLU 39 HB3 -0.06 -0.03 -0.04 -0.04 1.99 1.81 2rnzA20 GLU 39 HG2 -0.06 0.05 -0.11 -0.04 2.34 2.18 2rnzA20 GLU 39 HG3 -0.10 0.12 -0.36 -0.04 2.34 1.96 2rnzA20 ILE 40 H -0.08 0.50 0.26 -0.55 8.25 8.38 2rnzA20 ILE 40 HA -0.07 0.23 0.90 -0.75 4.18 4.49 2rnzA20 ILE 40 HB -0.08 -0.18 0.16 -0.04 1.89 1.74 2rnzA20 ILE 40 HG12 -0.09 0.05 -0.14 -0.04 1.49 1.26 2rnzA20 ILE 40 HG13 -0.13 0.03 -0.10 -0.04 1.21 0.96 2rnzA20 ILE 40 HG23 -0.10 -0.00 -0.14 -0.04 0.93 0.65 2rnzA20 ILE 40 HD13 -0.07 0.01 -0.20 -0.04 0.88 0.58 2rnzA20 LEU 41 H -0.07 0.58 0.33 -0.55 8.37 8.67 2rnzA20 LEU 41 HA -0.02 0.13 0.97 -0.75 4.35 4.67 2rnzA20 LEU 41 HB2 0.01 0.12 0.18 -0.04 1.64 1.90 2rnzA20 LEU 41 HB3 0.09 -0.02 0.01 -0.04 1.64 1.68 2rnzA20 LEU 41 HG -0.07 0.01 -0.10 -0.04 1.64 1.44 2rnzA20 LEU 41 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 2rnzA20 LEU 41 HD23 -0.03 0.04 -0.39 -0.04 0.89 0.47 2rnzA20 SER 42 H -0.06 0.15 0.32 -0.55 8.46 8.32 2rnzA20 SER 42 HA 0.01 0.25 0.91 -0.75 4.49 4.90 2rnzA20 SER 42 HB2 0.05 0.03 0.05 -0.04 3.95 4.04 2rnzA20 SER 42 HB3 -0.01 0.07 -0.06 -0.04 3.93 3.90 2rnzA20 ILE 43 H 0.09 0.24 0.16 -0.55 8.25 8.18 2rnzA20 ILE 43 HA 0.36 0.18 1.08 -0.75 4.18 5.06 2rnzA20 ILE 43 HB 0.11 -0.00 0.06 -0.04 1.89 2.01 2rnzA20 ILE 43 HG12 -0.03 0.02 -0.15 -0.04 1.49 1.29 2rnzA20 ILE 43 HG13 0.00 -0.11 -0.46 -0.04 1.21 0.59 2rnzA20 ILE 43 HG23 0.32 0.02 -0.14 -0.04 0.93 1.09 2rnzA20 ILE 43 HD13 -0.14 0.02 -0.16 -0.04 0.88 0.56 2rnzA20 ASN 44 H 0.34 0.77 0.33 -0.55 8.53 9.43 2rnzA20 ASN 44 HA 0.17 0.17 1.00 -0.75 4.76 5.35 2rnzA20 ASN 44 HB2 0.43 0.03 -0.02 -0.04 2.88 3.28 2rnzA20 ASN 44 HB3 0.26 -0.02 0.18 -0.04 2.79 3.17 2rnzA20 ASN 44 HD21 -0.10 0.03 -0.01 -0.04 7.03 6.90 2rnzA20 ASN 44 HD22 -0.07 0.05 -0.01 -0.04 7.74 7.66 2rnzA20 THR 45 H 0.09 0.23 0.11 -0.55 8.28 8.16 2rnzA20 THR 45 HA 0.07 0.21 0.94 -0.75 4.39 4.85 2rnzA20 THR 45 HB 0.06 0.05 0.19 -0.04 4.32 4.57 2rnzA20 THR 45 HG23 0.11 0.01 -0.13 -0.04 1.22 1.17 2rnzA20 ARG 46 H 0.02 0.02 -0.25 -0.55 8.46 7.70 2rnzA20 ARG 46 HA 0.00 0.22 0.78 -0.75 4.34 4.59 2rnzA20 ARG 46 HB2 -0.01 -0.03 0.03 -0.04 1.90 1.85 2rnzA20 ARG 46 HB3 -0.03 -0.03 0.02 -0.04 1.80 1.71 2rnzA20 ARG 46 HG2 -0.03 0.03 -0.02 -0.04 1.67 1.61 2rnzA20 ARG 46 HG3 -0.02 0.02 0.06 -0.04 1.67 1.69 2rnzA20 ARG 46 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.12 2rnzA20 ARG 46 HD3 -0.07 -0.02 -0.05 -0.04 3.22 3.04 2rnzA20 LYS 47 H -0.01 -0.08 -0.01 -0.55 8.42 7.76 2rnzA20 LYS 47 HA -0.02 0.23 0.82 -0.75 4.32 4.60 2rnzA20 LYS 47 HB2 -0.04 -0.08 0.02 -0.04 1.87 1.73 2rnzA20 LYS 47 HB3 -0.03 0.07 0.01 -0.04 1.79 1.79 2rnzA20 LYS 47 HG2 -0.05 -0.10 -0.21 -0.04 1.46 1.06 2rnzA20 LYS 47 HG3 -0.05 0.01 -0.05 -0.04 1.46 1.32 2rnzA20 LYS 47 HD2 -0.03 0.01 0.01 -0.04 1.69 1.65 2rnzA20 LYS 47 HD3 -0.03 0.13 -0.02 -0.04 1.68 1.72 2rnzA20 LYS 47 HE2 -0.05 -0.03 -0.07 -0.04 2.99 2.79 2rnzA20 LYS 47 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 2rnzA20 ALA 48 H -0.02 0.18 0.01 -0.55 8.40 8.03 2rnzA20 ALA 48 HA -0.00 0.01 0.68 -0.75 4.34 4.28 2rnzA20 ALA 48 HB3 0.00 0.02 -0.04 -0.04 1.41 1.36 2rnzA20 PRO 49 HA 0.01 0.11 0.37 -0.51 4.44 4.41 2rnzA20 PRO 49 HB2 -0.01 0.09 0.10 -0.04 2.28 2.42 2rnzA20 PRO 49 HB3 0.03 0.01 0.20 -0.04 2.02 2.21 2rnzA20 PRO 49 HG2 -0.03 -0.05 0.01 -0.04 2.03 1.92 2rnzA20 PRO 49 HG3 0.01 0.23 0.05 -0.04 2.03 2.27 2rnzA20 PRO 49 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 2rnzA20 PRO 49 HD3 0.00 0.01 0.03 -0.04 3.65 3.65 2rnzA20 PRO 50 HA -0.07 -0.02 0.47 -0.51 4.44 4.31 2rnzA20 PRO 50 HB2 0.03 0.14 0.07 -0.04 2.28 2.48 2rnzA20 PRO 50 HB3 0.06 -0.02 0.27 -0.04 2.02 2.28 2rnzA20 PRO 50 HG2 0.24 -0.03 0.07 -0.04 2.03 2.27 2rnzA20 PRO 50 HG3 0.18 0.02 0.09 -0.04 2.03 2.27 2rnzA20 PRO 50 HD2 0.05 0.03 0.25 -0.04 3.68 3.98 2rnzA20 PRO 50 HD3 0.04 0.17 0.23 -0.04 3.65 4.05 2rnzA20 LYS 51 H -0.10 0.14 0.28 -0.55 8.42 8.18 2rnzA20 LYS 51 HA -0.40 0.20 0.80 -0.75 4.32 4.16 2rnzA20 LYS 51 HB2 0.23 -0.07 0.04 -0.04 1.87 2.03 2rnzA20 LYS 51 HB3 0.21 0.00 -0.03 -0.04 1.79 1.94 2rnzA20 LYS 51 HG2 -0.05 0.08 -0.19 -0.04 1.46 1.25 2rnzA20 LYS 51 HG3 -0.04 -0.07 0.00 -0.04 1.46 1.31 2rnzA20 LYS 51 HD2 0.04 0.02 -0.11 -0.04 1.69 1.59 2rnzA20 LYS 51 HD3 -0.04 0.03 -0.07 -0.04 1.68 1.55 2rnzA20 LYS 51 HE2 -0.08 -0.02 -0.06 -0.04 2.99 2.79 2rnzA20 LYS 51 HE3 -0.21 0.03 -0.05 -0.04 2.99 2.72 2rnzA20 PHE 52 H -0.06 0.70 0.38 -0.55 8.34 8.80 2rnzA20 PHE 52 HA 0.02 0.15 1.08 -0.75 4.62 5.12 2rnzA20 PHE 52 HB2 0.01 -0.00 0.01 -0.04 3.15 3.12 2rnzA20 PHE 52 HB3 -0.02 0.05 0.06 -0.04 3.06 3.11 2rnzA20 PHE 52 HD2 0.05 -0.01 -0.07 -0.04 7.28 7.21 2rnzA20 PHE 52 HE2 0.04 -0.05 -0.10 -0.04 7.38 7.23 2rnzA20 PHE 52 HZ 0.04 -0.06 -0.04 -0.04 7.32 7.22 2rnzA20 TYR 53 H -0.18 0.57 0.31 -0.55 8.29 8.44 2rnzA20 TYR 53 HA -0.76 0.18 0.76 -0.75 4.56 3.98 2rnzA20 TYR 53 HB2 -1.67 -0.01 0.10 -0.04 3.06 1.43 2rnzA20 TYR 53 HB3 -0.53 -0.33 0.30 -0.04 2.98 2.38 2rnzA20 TYR 53 HD2 -0.92 -0.08 -0.23 -0.04 7.15 5.88 2rnzA20 TYR 53 HE2 -0.07 -0.00 -0.20 -0.04 6.85 6.53 2rnzA20 VAL 54 H -0.26 0.56 0.48 -0.55 8.24 8.47 2rnzA20 VAL 54 HA -0.13 0.33 0.97 -0.75 4.13 4.54 2rnzA20 VAL 54 HB 0.01 -0.04 -0.02 -0.04 2.12 2.03 2rnzA20 VAL 54 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 2rnzA20 VAL 54 HG23 -0.03 -0.00 0.05 -0.04 0.95 0.92 2rnzA20 HIS 55 H -0.06 0.56 0.35 -0.55 8.41 8.71 2rnzA20 HIS 55 HA -0.18 0.15 0.91 -0.75 4.63 4.76 2rnzA20 HIS 55 HB2 -0.29 0.01 -0.16 -0.04 3.26 2.78 2rnzA20 HIS 55 HB3 -0.13 -0.03 -0.05 -0.04 3.20 2.94 2rnzA20 HIS 55 HD2 -0.05 -0.05 -0.11 -0.04 6.97 6.71 2rnzA20 HIS 55 HE1 -0.00 -0.02 0.12 -0.04 7.75 7.81 2rnzA20 TYR 56 H -0.21 0.19 0.11 -0.55 8.29 7.82 2rnzA20 TYR 56 HA -0.25 0.18 0.89 -0.75 4.56 4.62 2rnzA20 TYR 56 HB2 -0.17 0.04 0.08 -0.04 3.06 2.97 2rnzA20 TYR 56 HB3 -0.19 -0.08 -0.02 -0.04 2.98 2.65 2rnzA20 TYR 56 HD2 -0.10 -0.07 -0.23 -0.04 7.15 6.70 2rnzA20 TYR 56 HE2 -0.04 -0.02 -0.10 -0.04 6.85 6.65 2rnzA20 VAL 57 H -0.32 0.20 0.10 -0.55 8.24 7.67 2rnzA20 VAL 57 HA -0.24 0.21 0.65 -0.75 4.13 4.00 2rnzA20 VAL 57 HB -0.17 0.02 0.17 -0.04 2.12 2.10 2rnzA20 VAL 57 HG13 -0.20 0.00 -0.10 -0.04 0.97 0.63 2rnzA20 VAL 57 HG23 -0.23 -0.00 0.02 -0.04 0.95 0.70 2rnzA20 ASN 58 H -0.14 0.27 -0.69 -0.55 8.53 7.43 2rnzA20 ASN 58 HA -0.30 0.23 0.80 -0.75 4.76 4.74 2rnzA20 ASN 58 HB2 0.03 0.01 -0.05 -0.04 2.88 2.83 2rnzA20 ASN 58 HB3 -0.10 -0.15 0.15 -0.04 2.79 2.65 2rnzA20 ASN 58 HD21 -0.21 0.02 0.09 -0.04 7.03 6.88 2rnzA20 ASN 58 HD22 -0.12 0.01 -0.05 -0.04 7.74 7.54 2rnzA20 TYR 59 H -0.32 0.12 0.11 -0.55 8.29 7.65 2rnzA20 TYR 59 HA 0.02 0.14 0.39 -0.75 4.56 4.35 2rnzA20 TYR 59 HB2 0.01 -0.06 0.12 -0.04 3.06 3.09 2rnzA20 TYR 59 HB3 0.01 0.03 0.04 -0.04 2.98 3.03 2rnzA20 TYR 59 HD2 0.01 0.01 0.04 -0.04 7.15 7.16 2rnzA20 TYR 59 HE2 0.00 0.02 0.01 -0.04 6.85 6.85 2rnzA20 ASN 60 H 0.12 0.02 -0.10 -0.55 8.53 8.03 2rnzA20 ASN 60 HA 0.07 -0.00 0.40 -0.75 4.76 4.47 2rnzA20 ASN 60 HB2 0.01 0.01 0.10 -0.04 2.88 2.96 2rnzA20 ASN 60 HB3 0.00 -0.01 0.04 -0.04 2.79 2.78 2rnzA20 ASN 60 HD21 0.05 0.01 0.03 -0.04 7.03 7.08 2rnzA20 ASN 60 HD22 0.07 0.05 0.02 -0.04 7.74 7.84 2rnzA20 LYS 61 H 0.07 0.14 0.35 -0.55 8.42 8.42 2rnzA20 LYS 61 HA 0.16 0.21 0.70 -0.75 4.32 4.63 2rnzA20 LYS 61 HB2 0.09 0.02 0.12 -0.04 1.87 2.06 2rnzA20 LYS 61 HB3 0.10 0.14 0.16 -0.04 1.79 2.15 2rnzA20 LYS 61 HG2 0.06 -0.04 0.17 -0.04 1.46 1.61 2rnzA20 LYS 61 HG3 0.06 0.01 -0.09 -0.04 1.46 1.40 2rnzA20 LYS 61 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 2rnzA20 LYS 61 HD3 0.05 0.02 0.01 -0.04 1.68 1.72 2rnzA20 LYS 61 HE2 0.05 0.00 0.03 -0.04 2.99 3.02 2rnzA20 LYS 61 HE3 0.07 0.07 0.07 -0.04 2.99 3.16 2rnzA20 ARG 62 H 0.04 0.02 0.05 -0.55 8.46 8.01 2rnzA20 ARG 62 HA 0.05 0.16 0.38 -0.75 4.34 4.17 2rnzA20 ARG 62 HB2 0.02 0.07 0.02 -0.04 1.90 1.96 2rnzA20 ARG 62 HB3 0.03 0.01 0.10 -0.04 1.80 1.90 2rnzA20 ARG 62 HG2 0.01 -0.12 0.05 -0.04 1.67 1.58 2rnzA20 ARG 62 HG3 -0.02 0.04 -0.16 -0.04 1.67 1.49 2rnzA20 ARG 62 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.13 2rnzA20 ARG 62 HD3 0.00 0.05 -0.05 -0.04 3.22 3.18 2rnzA20 LEU 63 H -0.03 0.01 -0.67 -0.55 8.37 7.13 2rnzA20 LEU 63 HA -0.15 0.04 0.24 -0.75 4.35 3.73 2rnzA20 LEU 63 HB2 -0.20 -0.03 -0.03 -0.04 1.64 1.34 2rnzA20 LEU 63 HB3 -0.26 -0.01 -0.10 -0.04 1.64 1.23 2rnzA20 LEU 63 HG -1.50 -0.03 -0.03 -0.04 1.64 0.03 2rnzA20 LEU 63 HD13 -0.70 0.01 -0.05 -0.04 0.93 0.15 2rnzA20 LEU 63 HD23 -0.30 -0.01 -0.04 -0.04 0.89 0.50 2rnzA20 ASP 64 H 0.05 0.35 -0.54 -0.55 8.40 7.71 2rnzA20 ASP 64 HA -0.13 0.23 0.67 -0.75 4.63 4.64 2rnzA20 ASP 64 HB2 0.15 -0.00 0.23 -0.04 2.71 3.05 2rnzA20 ASP 64 HB3 0.05 -0.02 0.22 -0.04 2.70 2.91 2rnzA20 GLU 65 H -0.16 0.40 0.47 -0.55 8.60 8.76 2rnzA20 GLU 65 HA 0.44 0.12 0.79 -0.75 4.29 4.88 2rnzA20 GLU 65 HB2 0.22 -0.14 0.19 -0.04 2.09 2.31 2rnzA20 GLU 65 HB3 0.10 0.12 -0.19 -0.04 1.99 1.98 2rnzA20 GLU 65 HG2 0.01 0.09 0.02 -0.04 2.34 2.41 2rnzA20 GLU 65 HG3 0.10 0.06 -0.19 -0.04 2.34 2.27 2rnzA20 TRP 66 H 0.53 0.15 0.19 -0.55 7.97 8.30 2rnzA20 TRP 66 HA 0.21 0.21 0.99 -0.75 4.62 5.28 2rnzA20 TRP 66 HB2 0.06 -0.00 0.10 -0.04 3.23 3.35 2rnzA20 TRP 66 HB3 0.06 -0.03 -0.05 -0.04 3.23 3.17 2rnzA20 TRP 66 HD1 0.18 -0.01 -0.03 -0.04 7.22 7.32 2rnzA20 TRP 66 HE1 -0.43 0.04 -0.07 -0.04 10.20 9.70 2rnzA20 TRP 66 HE3 0.03 -0.03 -0.27 -0.04 7.59 7.28 2rnzA20 TRP 66 HZ2 -0.30 0.03 -0.07 -0.04 7.44 7.05 2rnzA20 TRP 66 HZ3 0.02 -0.02 -0.17 -0.04 7.13 6.91 2rnzA20 TRP 66 HH2 -0.06 0.01 -0.12 -0.04 7.19 6.98 2rnzA20 ILE 67 H 0.19 0.66 0.42 -0.55 8.25 8.97 2rnzA20 ILE 67 HA 0.10 0.11 0.71 -0.75 4.18 4.36 2rnzA20 ILE 67 HB 0.07 -0.04 0.10 -0.04 1.89 1.99 2rnzA20 ILE 67 HG12 0.07 0.01 -0.04 -0.04 1.49 1.50 2rnzA20 ILE 67 HG13 0.12 -0.01 -0.18 -0.04 1.21 1.10 2rnzA20 ILE 67 HG23 0.08 0.01 -0.25 -0.04 0.93 0.73 2rnzA20 ILE 67 HD13 0.08 -0.01 -0.18 -0.04 0.88 0.73 2rnzA20 THR 68 H 0.04 0.13 0.17 -0.55 8.28 8.07 2rnzA20 THR 68 HA -0.18 0.31 0.95 -0.75 4.39 4.71 2rnzA20 THR 68 HB -0.05 -0.01 0.17 -0.04 4.32 4.39 2rnzA20 THR 68 HG23 -0.06 0.04 -0.17 -0.04 1.22 0.99 2rnzA20 THR 69 H 0.04 0.30 0.18 -0.55 8.28 8.25 2rnzA20 THR 69 HA 0.17 0.05 0.40 -0.75 4.39 4.26 2rnzA20 THR 69 HB 0.22 0.02 0.16 -0.04 4.32 4.67 2rnzA20 THR 69 HG23 0.06 0.00 -0.01 -0.04 1.22 1.23 2rnzA20 ASP 70 H 0.04 0.01 -0.43 -0.55 8.40 7.47 2rnzA20 ASP 70 HA 0.02 0.11 0.32 -0.75 4.63 4.32 2rnzA20 ASP 70 HB2 0.02 -0.11 0.04 -0.04 2.71 2.61 2rnzA20 ASP 70 HB3 0.02 0.03 0.00 -0.04 2.70 2.71 2rnzA20 ARG 71 H 0.05 0.37 -0.45 -0.55 8.46 7.88 2rnzA20 ARG 71 HA 0.04 0.20 0.80 -0.75 4.34 4.62 2rnzA20 ARG 71 HB2 0.06 0.05 0.00 -0.04 1.90 1.97 2rnzA20 ARG 71 HB3 0.05 -0.03 0.03 -0.04 1.80 1.82 2rnzA20 ARG 71 HG2 0.04 -0.10 -0.19 -0.04 1.67 1.37 2rnzA20 ARG 71 HG3 0.05 -0.05 0.01 -0.04 1.67 1.64 2rnzA20 ARG 71 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 2rnzA20 ARG 71 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 2rnzA20 ILE 72 H 0.08 0.10 -0.16 -0.55 8.25 7.71 2rnzA20 ILE 72 HA 0.07 0.12 0.76 -0.75 4.18 4.38 2rnzA20 ILE 72 HB 0.12 -0.06 0.03 -0.04 1.89 1.94 2rnzA20 ILE 72 HG12 0.09 0.02 -0.21 -0.04 1.49 1.35 2rnzA20 ILE 72 HG13 0.13 0.03 -0.26 -0.04 1.21 1.07 2rnzA20 ILE 72 HG23 0.05 -0.01 -0.25 -0.04 0.93 0.68 2rnzA20 ILE 72 HD13 0.25 -0.01 -0.23 -0.04 0.88 0.85 2rnzA20 ASN 73 H 0.07 0.31 0.12 -0.55 8.53 8.49 2rnzA20 ASN 73 HA 0.01 0.20 0.65 -0.75 4.76 4.86 2rnzA20 ASN 73 HB2 0.06 -0.03 0.15 -0.04 2.88 3.01 2rnzA20 ASN 73 HB3 0.10 -0.02 0.28 -0.04 2.79 3.12 2rnzA20 ASN 73 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 2rnzA20 ASN 73 HD22 -0.06 0.03 -0.04 -0.04 7.74 7.63 2rnzA20 LEU 74 H 0.04 0.50 -0.16 -0.55 8.37 8.19 2rnzA20 LEU 74 HA 0.04 0.10 0.57 -0.75 4.35 4.31 2rnzA20 LEU 74 HB2 0.05 -0.00 -0.04 -0.04 1.64 1.61 2rnzA20 LEU 74 HB3 0.05 0.03 0.14 -0.04 1.64 1.81 2rnzA20 LEU 74 HG 0.03 -0.02 -0.06 -0.04 1.64 1.55 2rnzA20 LEU 74 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.76 2rnzA20 LEU 74 HD23 0.05 -0.02 -0.19 -0.04 0.89 0.69 2rnzA20 ASP 75 H 0.04 0.46 -0.42 -0.55 8.40 7.92 2rnzA20 ASP 75 HA 0.06 0.10 0.73 -0.75 4.63 4.76 2rnzA20 ASP 75 HB2 -0.01 -0.05 -0.24 -0.04 2.71 2.37 2rnzA20 ASP 75 HB3 -0.00 0.01 0.03 -0.04 2.70 2.69 2rnzA20 LYS 76 H 0.06 0.02 -0.06 -0.55 8.42 7.89 2rnzA20 LYS 76 HA 0.05 0.02 0.36 -0.75 4.32 4.00 2rnzA20 LYS 76 HB2 0.08 -0.04 0.15 -0.04 1.87 2.02 2rnzA20 LYS 76 HB3 0.07 -0.03 0.13 -0.04 1.79 1.93 2rnzA20 LYS 76 HG2 0.07 -0.11 -0.13 -0.04 1.46 1.26 2rnzA20 LYS 76 HG3 0.08 0.31 -0.30 -0.04 1.46 1.51 2rnzA20 LYS 76 HD2 0.05 -0.00 0.00 -0.04 1.69 1.70 2rnzA20 LYS 76 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.63 2rnzA20 LYS 76 HE2 0.04 -0.05 -0.06 -0.04 2.99 2.88 2rnzA20 LYS 76 HE3 0.05 0.07 -0.04 -0.04 2.99 3.03 2rnzA20 GLU 77 H 0.06 0.02 0.16 -0.55 8.60 8.29 2rnzA20 GLU 77 HA 0.08 0.07 0.42 -0.75 4.29 4.11 2rnzA20 GLU 77 HB2 0.17 0.05 0.06 -0.04 2.09 2.33 2rnzA20 GLU 77 HB3 0.08 -0.02 0.16 -0.04 1.99 2.16 2rnzA20 GLU 77 HG2 0.08 -0.06 0.08 -0.04 2.34 2.40 2rnzA20 GLU 77 HG3 0.11 0.02 -0.16 -0.04 2.34 2.28 2rnzA20 VAL 78 H 0.16 0.18 0.21 -0.55 8.24 8.24 2rnzA20 VAL 78 HA 0.14 0.17 0.82 -0.75 4.13 4.50 2rnzA20 VAL 78 HB 0.37 -0.00 -0.06 -0.04 2.12 2.38 2rnzA20 VAL 78 HG13 0.23 0.04 -0.27 -0.04 0.97 0.93 2rnzA20 VAL 78 HG23 0.07 -0.01 -0.07 -0.04 0.95 0.91 2rnzA20 LEU 79 H 0.09 0.19 0.05 -0.55 8.37 8.16 2rnzA20 LEU 79 HA -0.14 0.09 0.61 -0.75 4.35 4.16 2rnzA20 LEU 79 HB2 -0.04 0.01 0.20 -0.04 1.64 1.76 2rnzA20 LEU 79 HB3 -0.09 0.03 0.04 -0.04 1.64 1.58 2rnzA20 LEU 79 HG -0.14 -0.02 -0.05 -0.04 1.64 1.38 2rnzA20 LEU 79 HD13 -0.07 0.01 -0.00 -0.04 0.93 0.82 2rnzA20 LEU 79 HD23 -0.57 0.01 -0.09 -0.04 0.89 0.20 2rnzA20 TYR 80 H 0.26 0.25 -0.01 -0.55 8.29 8.24 2rnzA20 TYR 80 HA -0.11 0.25 0.82 -0.75 4.56 4.76 2rnzA20 TYR 80 HB2 0.01 -0.02 -0.04 -0.04 3.06 2.97 2rnzA20 TYR 80 HB3 -0.19 0.03 0.00 -0.04 2.98 2.78 2rnzA20 TYR 80 HD2 -0.22 -0.08 -0.34 -0.04 7.15 6.47 2rnzA20 TYR 80 HE2 -0.26 -0.02 -0.10 -0.04 6.85 6.43 2rnzA20 PRO 81 HA 0.03 0.08 0.40 -0.51 4.44 4.43 2rnzA20 PRO 81 HB2 -0.03 0.01 0.14 -0.04 2.28 2.35 2rnzA20 PRO 81 HB3 -0.01 0.01 0.03 -0.04 2.02 2.01 2rnzA20 PRO 81 HG2 -0.10 0.02 0.11 -0.04 2.03 2.01 2rnzA20 PRO 81 HG3 -0.07 0.03 0.04 -0.04 2.03 1.99 2rnzA20 PRO 81 HD2 -0.23 0.14 0.18 -0.04 3.68 3.72 2rnzA20 PRO 81 HD3 -0.08 0.14 -0.32 -0.04 3.65 3.34 2rnzA20 LYS 82 H -0.01 0.36 0.23 -0.55 8.42 8.44 2rnzA20 LYS 82 HA -0.04 -0.04 0.52 -0.75 4.32 4.00 2rnzA20 LYS 82 HB2 -0.12 -0.05 -0.53 -0.04 1.87 1.14 2rnzA20 LYS 82 HB3 -0.16 0.03 0.03 -0.04 1.79 1.66 2rnzA20 LYS 82 HG2 -0.06 -0.02 0.18 -0.04 1.46 1.51 2rnzA20 LYS 82 HG3 -0.09 -0.02 0.00 -0.04 1.46 1.31 2rnzA20 LYS 82 HD2 -0.08 0.17 -0.04 -0.04 1.69 1.69 2rnzA20 LYS 82 HD3 -0.05 -0.06 0.01 -0.04 1.68 1.54 2rnzA20 LYS 82 HE2 -0.13 -0.00 -0.03 -0.04 2.99 2.79 2rnzA20 LYS 82 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.84 2rnzA20 LEU 83 H -0.01 0.06 0.12 -0.55 8.37 7.99 2rnzA20 LEU 83 HA 0.06 0.05 0.41 -0.75 4.35 4.12 2rnzA20 LEU 83 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 2rnzA20 LEU 83 HB3 0.04 0.01 0.01 -0.04 1.64 1.66 2rnzA20 LEU 83 HG 0.09 0.02 0.08 -0.04 1.64 1.79 2rnzA20 LEU 83 HD13 0.03 0.00 0.05 -0.04 0.93 0.97 2rnzA20 LEU 83 HD23 0.03 0.00 0.02 -0.04 0.89 0.90 2rnzA20 LYS 84 H 0.08 0.17 0.21 -0.55 8.42 8.33 2rnzA20 LYS 84 HA 0.00 0.08 0.64 -0.75 4.32 4.29 2rnzA20 LYS 84 HB2 -0.06 0.22 -0.17 -0.04 1.87 1.81 2rnzA20 LYS 84 HB3 -0.04 -0.05 0.00 -0.04 1.79 1.67 2rnzA20 LYS 84 HG2 0.02 0.05 0.03 -0.04 1.46 1.51 2rnzA20 LYS 84 HG3 0.04 0.02 0.08 -0.04 1.46 1.56 2rnzA20 LYS 84 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 2rnzA20 LYS 84 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 2rnzA20 LYS 84 HE2 0.01 -0.06 -0.21 -0.04 2.99 2.69 2rnzA20 LYS 84 HE3 -0.01 0.32 -0.19 -0.04 2.99 3.08 2rnzA20 ALA 85 H 0.02 0.16 0.14 -0.55 8.40 8.16 2rnzA20 ALA 85 HA 0.03 0.08 0.76 -0.75 4.34 4.45 2rnzA20 ALA 85 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 2rnzA20 THR 86 H 0.01 0.09 0.19 -0.55 8.28 8.03 2rnzA20 THR 86 HA -0.02 0.11 0.59 -0.75 4.39 4.32 2rnzA20 THR 86 HB -0.02 0.05 0.05 -0.04 4.32 4.37 2rnzA20 THR 86 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 2rnzA20 ASP 87 H -0.03 0.18 0.20 -0.55 8.40 8.20 2rnzA20 ASP 87 HA -0.01 0.16 0.91 -0.75 4.63 4.94 2rnzA20 ASP 87 HB2 -0.02 0.04 -0.08 -0.04 2.71 2.61 2rnzA20 ASP 87 HB3 -0.03 -0.02 0.05 -0.04 2.70 2.66 2rnzA20 GLU 88 H -0.01 0.14 0.14 -0.55 8.60 8.32 2rnzA20 GLU 88 HA -0.02 0.22 0.90 -0.75 4.29 4.64 2rnzA20 GLU 88 HB2 -0.01 -0.02 0.14 -0.04 2.09 2.16 2rnzA20 GLU 88 HB3 -0.01 0.01 -0.06 -0.04 1.99 1.89 2rnzA20 GLU 88 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 2rnzA20 GLU 88 HG3 -0.01 -0.05 0.00 -0.04 2.34 2.24 2rnzA20 ASP 89 H -0.01 0.22 0.06 -0.55 8.40 8.12 2rnzA20 ASP 89 HA -0.01 0.25 0.69 -0.75 4.63 4.82 2rnzA20 ASP 89 HB2 -0.01 0.03 0.06 -0.04 2.71 2.74 2rnzA20 ASP 89 HB3 -0.01 0.08 -0.11 -0.04 2.70 2.61