============================================================================= 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 -11.778 -29.839 -2.051 -99.200 -91.000 HIS 6 0.900 -11.495 -27.061 -8.784 -99.200 -91.000 HIS 7 0.900 -3.988 -21.865 -3.747 -99.200 -91.000 HIS 8 0.900 -1.514 -27.357 -9.970 -99.200 -91.000 HIS 9 0.900 -1.949 -20.555 -13.305 -99.200 -91.000 HIS 10 0.900 -5.733 -28.236 -15.047 -99.200 -91.000 HIS 20 0.900 -1.535 -13.317 -22.129 -99.200 -91.000 TRP 33 1.040 2.921 4.727 -25.817 -99.200 -91.000 TRP6 33 1.020 4.941 5.937 -25.966 -99.200 -91.000 PHE 57 1.000 -1.392 -9.819 -31.310 -99.200 -91.000 TYR 58 0.840 3.016 -6.723 -40.824 -99.200 -91.000 HIS 60 0.900 3.177 1.443 -40.554 -99.200 -91.000 TYR 61 0.840 7.377 3.777 -40.781 -99.200 -91.000 TYR 64 0.840 15.257 6.809 -38.076 -99.200 -91.000 TRP 71 1.040 3.484 -10.554 -39.960 -99.200 -91.000 TRP6 71 1.020 1.209 -10.774 -39.373 -99.200 -91.000 TYR 85 0.840 -7.594 -13.585 -13.970 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rnzA4 MET -4 HA -0.03 -0.08 0.21 -0.75 4.52 3.87 2rnzA4 MET -4 HB2 -0.02 -0.02 0.04 -0.04 2.15 2.10 2rnzA4 MET -4 HB3 -0.04 0.04 -0.06 -0.04 2.03 1.93 2rnzA4 MET -4 HG2 -0.02 -0.01 0.05 -0.04 2.63 2.60 2rnzA4 MET -4 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.53 2rnzA4 MET -4 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.05 2rnzA4 GLY -3 H -0.05 0.14 0.09 -0.55 8.43 8.06 2rnzA4 GLY -3 HA2 -0.06 0.17 0.86 -0.51 4.01 4.47 2rnzA4 GLY -3 HA3 -0.10 0.04 0.33 -0.51 4.01 3.77 2rnzA4 SER -2 H -0.23 0.18 0.15 -0.55 8.46 8.02 2rnzA4 SER -2 HA -0.06 0.06 0.34 -0.75 4.49 4.08 2rnzA4 SER -2 HB2 -0.08 -0.06 -0.29 -0.04 3.95 3.48 2rnzA4 SER -2 HB3 -0.04 0.13 0.16 -0.04 3.93 4.14 2rnzA4 SER -1 H -0.06 -0.04 -0.54 -0.55 8.46 7.27 2rnzA4 SER -1 HA -0.05 0.23 0.68 -0.75 4.49 4.60 2rnzA4 SER -1 HB2 -0.67 -0.02 -0.06 -0.04 3.95 3.16 2rnzA4 SER -1 HB3 -0.20 0.03 -0.01 -0.04 3.93 3.70 2rnzA4 HIS 0 H -0.00 0.02 -0.01 -0.55 8.41 7.86 2rnzA4 HIS 0 HA 0.05 0.30 0.85 -0.75 4.63 5.08 2rnzA4 HIS 0 HB2 0.02 0.00 0.09 -0.04 3.26 3.34 2rnzA4 HIS 0 HB3 -0.01 0.02 0.18 -0.04 3.20 3.35 2rnzA4 HIS 0 HD2 0.02 0.15 -0.24 -0.04 6.97 6.85 2rnzA4 HIS 0 HE1 0.02 0.04 -0.03 -0.04 7.75 7.73 2rnzA4 HIS 1 H 0.23 0.16 -0.62 -0.55 8.41 7.64 2rnzA4 HIS 1 HA 0.09 0.20 0.90 -0.75 4.63 5.07 2rnzA4 HIS 1 HB2 0.03 -0.09 0.10 -0.04 3.26 3.27 2rnzA4 HIS 1 HB3 0.04 0.12 0.14 -0.04 3.20 3.45 2rnzA4 HIS 1 HD2 0.02 0.08 0.03 -0.04 6.97 7.05 2rnzA4 HIS 1 HE1 0.03 0.04 -0.01 -0.04 7.75 7.77 2rnzA4 HIS 2 H 0.20 0.14 -0.20 -0.55 8.41 8.00 2rnzA4 HIS 2 HA 0.08 0.23 0.80 -0.75 4.63 4.99 2rnzA4 HIS 2 HB2 0.07 0.05 -0.08 -0.04 3.26 3.27 2rnzA4 HIS 2 HB3 0.08 -0.03 -0.02 -0.04 3.20 3.19 2rnzA4 HIS 2 HD2 0.05 0.03 0.02 -0.04 6.97 7.02 2rnzA4 HIS 2 HE1 0.05 -0.02 -0.04 -0.04 7.75 7.70 2rnzA4 HIS 3 H 0.21 -0.03 0.05 -0.55 8.41 8.09 2rnzA4 HIS 3 HA 0.04 0.05 0.41 -0.75 4.63 4.37 2rnzA4 HIS 3 HB2 0.06 0.01 0.09 -0.04 3.26 3.38 2rnzA4 HIS 3 HB3 0.04 0.00 0.05 -0.04 3.20 3.25 2rnzA4 HIS 3 HD2 0.07 -0.07 0.07 -0.04 6.97 7.00 2rnzA4 HIS 3 HE1 0.09 -0.00 -0.05 -0.04 7.75 7.74 2rnzA4 HIS 4 H 0.16 0.11 0.13 -0.55 8.41 8.27 2rnzA4 HIS 4 HA -0.07 0.12 0.40 -0.75 4.63 4.32 2rnzA4 HIS 4 HB2 -0.04 0.04 0.16 -0.04 3.26 3.38 2rnzA4 HIS 4 HB3 -0.09 -0.03 0.24 -0.04 3.20 3.28 2rnzA4 HIS 4 HD2 -0.03 0.01 0.01 -0.04 6.97 6.91 2rnzA4 HIS 4 HE1 0.00 0.02 -0.09 -0.04 7.75 7.65 2rnzA4 HIS 5 H 0.04 0.43 0.18 -0.55 8.41 8.51 2rnzA4 HIS 5 HA -0.10 0.10 0.92 -0.75 4.63 4.81 2rnzA4 HIS 5 HB2 -0.14 -0.02 -0.13 -0.04 3.26 2.93 2rnzA4 HIS 5 HB3 -0.01 0.05 0.16 -0.04 3.20 3.36 2rnzA4 HIS 5 HD2 0.01 0.00 -0.03 -0.04 6.97 6.91 2rnzA4 HIS 5 HE1 0.03 0.02 -0.08 -0.04 7.75 7.68 2rnzA4 SER 6 H -0.03 0.16 -0.00 -0.55 8.46 8.04 2rnzA4 SER 6 HA 0.03 0.23 0.78 -0.75 4.49 4.78 2rnzA4 SER 6 HB2 0.22 -0.00 -0.05 -0.04 3.95 4.09 2rnzA4 SER 6 HB3 0.05 -0.06 -0.02 -0.04 3.93 3.86 2rnzA4 SER 7 H -0.26 -0.02 0.06 -0.55 8.46 7.70 2rnzA4 SER 7 HA -0.18 0.03 0.32 -0.75 4.49 3.90 2rnzA4 SER 7 HB2 -0.28 -0.04 -0.22 -0.04 3.95 3.36 2rnzA4 SER 7 HB3 -0.06 0.20 0.17 -0.04 3.93 4.20 2rnzA4 GLY 8 H -0.07 -0.00 -0.03 -0.55 8.43 7.79 2rnzA4 GLY 8 HA2 -0.01 0.25 0.86 -0.51 4.01 4.61 2rnzA4 GLY 8 HA3 -0.00 0.02 0.23 -0.51 4.01 3.74 2rnzA4 LEU 9 H 0.00 0.15 0.04 -0.55 8.37 8.02 2rnzA4 LEU 9 HA -0.02 0.22 0.82 -0.75 4.35 4.61 2rnzA4 LEU 9 HB2 -0.00 0.00 0.10 -0.04 1.64 1.70 2rnzA4 LEU 9 HB3 -0.01 0.02 0.17 -0.04 1.64 1.78 2rnzA4 LEU 9 HG -0.01 -0.06 -0.51 -0.04 1.64 1.01 2rnzA4 LEU 9 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.85 2rnzA4 LEU 9 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 2rnzA4 VAL 10 H -0.02 0.12 -0.13 -0.55 8.24 7.66 2rnzA4 VAL 10 HA 0.00 0.29 0.93 -0.75 4.13 4.60 2rnzA4 VAL 10 HB -0.03 -0.08 0.08 -0.04 2.12 2.06 2rnzA4 VAL 10 HG13 0.08 0.02 -0.12 -0.04 0.97 0.90 2rnzA4 VAL 10 HG23 0.00 -0.00 -0.01 -0.04 0.95 0.89 2rnzA4 PRO 11 HA -0.04 0.10 0.41 -0.51 4.44 4.40 2rnzA4 PRO 11 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.22 2rnzA4 PRO 11 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 2rnzA4 PRO 11 HG2 -0.01 -0.03 0.12 -0.04 2.03 2.06 2rnzA4 PRO 11 HG3 0.01 0.03 0.11 -0.04 2.03 2.15 2rnzA4 PRO 11 HD2 0.00 0.07 0.28 -0.04 3.68 4.00 2rnzA4 PRO 11 HD3 0.00 0.24 0.27 -0.04 3.65 4.12 2rnzA4 ARG 12 H -0.13 0.07 -0.10 -0.55 8.46 7.75 2rnzA4 ARG 12 HA -0.12 0.14 0.75 -0.75 4.34 4.35 2rnzA4 ARG 12 HB2 -0.38 -0.05 -0.00 -0.04 1.90 1.43 2rnzA4 ARG 12 HB3 -0.39 0.07 -0.24 -0.04 1.80 1.21 2rnzA4 ARG 12 HG2 -0.07 -0.04 -0.15 -0.04 1.67 1.37 2rnzA4 ARG 12 HG3 -0.04 0.02 -0.07 -0.04 1.67 1.53 2rnzA4 ARG 12 HD2 -0.05 0.10 -0.04 -0.04 3.22 3.19 2rnzA4 ARG 12 HD3 -0.06 -0.04 0.03 -0.04 3.22 3.11 2rnzA4 GLY 13 H -0.11 0.11 0.08 -0.55 8.43 7.96 2rnzA4 GLY 13 HA2 -0.06 0.15 0.61 -0.51 4.01 4.20 2rnzA4 GLY 13 HA3 -0.04 -0.00 0.31 -0.51 4.01 3.76 2rnzA4 SER 14 H -0.02 0.07 0.09 -0.55 8.46 8.05 2rnzA4 SER 14 HA 0.07 0.16 0.77 -0.75 4.49 4.73 2rnzA4 SER 14 HB2 -0.11 0.05 -0.01 -0.04 3.95 3.84 2rnzA4 SER 14 HB3 -0.09 0.01 0.04 -0.04 3.93 3.85 2rnzA4 HIS 15 H 0.27 0.33 0.17 -0.55 8.41 8.64 2rnzA4 HIS 15 HA 0.01 0.10 0.40 -0.75 4.63 4.38 2rnzA4 HIS 15 HB2 0.02 0.11 0.20 -0.04 3.26 3.55 2rnzA4 HIS 15 HB3 0.02 0.06 -0.31 -0.04 3.20 2.93 2rnzA4 HIS 15 HD2 0.06 0.00 -0.17 -0.04 6.97 6.82 2rnzA4 HIS 15 HE1 0.07 -0.13 -0.02 -0.04 7.75 7.63 2rnzA4 MET 16 H -0.03 0.24 0.09 -0.55 8.47 8.22 2rnzA4 MET 16 HA -0.07 0.18 0.77 -0.75 4.52 4.65 2rnzA4 MET 16 HB2 -0.05 -0.02 -0.01 -0.04 2.15 2.04 2rnzA4 MET 16 HB3 -0.04 -0.09 0.15 -0.04 2.03 2.00 2rnzA4 MET 16 HG2 0.02 0.04 -0.13 -0.04 2.63 2.52 2rnzA4 MET 16 HG3 0.01 0.06 -0.19 -0.04 2.56 2.40 2rnzA4 MET 16 HE3 0.03 0.02 -0.01 -0.04 2.10 2.10 2rnzA4 SER 17 H -0.06 0.11 0.14 -0.55 8.46 8.10 2rnzA4 SER 17 HA -0.09 0.29 0.88 -0.75 4.49 4.83 2rnzA4 SER 17 HB2 -0.00 -0.10 0.08 -0.04 3.95 3.89 2rnzA4 SER 17 HB3 0.02 -0.02 0.19 -0.04 3.93 4.07 2rnzA4 VAL 18 H 0.10 0.22 0.14 -0.55 8.24 8.16 2rnzA4 VAL 18 HA 0.08 0.13 0.38 -0.75 4.13 3.97 2rnzA4 VAL 18 HB 0.40 0.02 0.07 -0.04 2.12 2.57 2rnzA4 VAL 18 HG13 0.10 -0.01 -0.06 -0.04 0.97 0.96 2rnzA4 VAL 18 HG23 0.25 0.02 0.00 -0.04 0.95 1.17 2rnzA4 ASP 19 H 0.03 -0.02 -0.46 -0.55 8.40 7.41 2rnzA4 ASP 19 HA 0.03 0.12 0.36 -0.75 4.63 4.39 2rnzA4 ASP 19 HB2 0.02 -0.03 0.07 -0.04 2.71 2.73 2rnzA4 ASP 19 HB3 0.01 -0.00 -0.04 -0.04 2.70 2.63 2rnzA4 ASP 20 H 0.01 0.25 -0.52 -0.55 8.40 7.58 2rnzA4 ASP 20 HA 0.01 0.18 0.73 -0.75 4.63 4.79 2rnzA4 ASP 20 HB2 -0.01 0.05 0.05 -0.04 2.71 2.76 2rnzA4 ASP 20 HB3 -0.00 -0.01 0.16 -0.04 2.70 2.81 2rnzA4 ILE 21 H 0.02 0.58 -0.43 -0.55 8.25 7.87 2rnzA4 ILE 21 HA -0.00 0.11 0.86 -0.75 4.18 4.39 2rnzA4 ILE 21 HB 0.02 -0.01 0.05 -0.04 1.89 1.92 2rnzA4 ILE 21 HG12 -0.06 0.06 -0.14 -0.04 1.49 1.30 2rnzA4 ILE 21 HG13 -0.05 -0.08 -0.50 -0.04 1.21 0.54 2rnzA4 ILE 21 HG23 -0.02 -0.05 -0.07 -0.04 0.93 0.76 2rnzA4 ILE 21 HD13 -0.24 -0.02 -0.19 -0.04 0.88 0.39 2rnzA4 ILE 22 H 0.01 0.11 0.08 -0.55 8.25 7.89 2rnzA4 ILE 22 HA 0.03 0.23 0.87 -0.75 4.18 4.55 2rnzA4 ILE 22 HB 0.01 -0.09 0.16 -0.04 1.89 1.92 2rnzA4 ILE 22 HG12 0.00 -0.08 -0.05 -0.04 1.49 1.33 2rnzA4 ILE 22 HG13 0.00 0.16 -0.35 -0.04 1.21 0.98 2rnzA4 ILE 22 HG23 0.01 0.04 -0.20 -0.04 0.93 0.74 2rnzA4 ILE 22 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 2rnzA4 ILE 23 H 0.01 0.12 0.13 -0.55 8.25 7.96 2rnzA4 ILE 23 HA 0.01 0.16 0.66 -0.75 4.18 4.25 2rnzA4 ILE 23 HB -0.01 -0.02 0.07 -0.04 1.89 1.89 2rnzA4 ILE 23 HG12 0.02 -0.07 0.04 -0.04 1.49 1.44 2rnzA4 ILE 23 HG13 0.01 0.00 0.04 -0.04 1.21 1.22 2rnzA4 ILE 23 HG23 -0.02 -0.01 0.12 -0.04 0.93 0.98 2rnzA4 ILE 23 HD13 0.04 0.03 -0.15 -0.04 0.88 0.75 2rnzA4 LYS 24 H -0.03 0.50 0.31 -0.55 8.42 8.64 2rnzA4 LYS 24 HA -0.05 0.08 0.40 -0.75 4.32 3.99 2rnzA4 LYS 24 HB2 -0.03 0.19 0.03 -0.04 1.87 2.02 2rnzA4 LYS 24 HB3 -0.04 -0.05 0.21 -0.04 1.79 1.87 2rnzA4 LYS 24 HG2 -0.06 -0.02 0.04 -0.04 1.46 1.37 2rnzA4 LYS 24 HG3 -0.05 -0.00 -0.02 -0.04 1.46 1.34 2rnzA4 LYS 24 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.55 2rnzA4 LYS 24 HD3 -0.03 0.05 -0.14 -0.04 1.68 1.52 2rnzA4 LYS 24 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.89 2rnzA4 LYS 24 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2rnzA4 CYS 25 H -0.02 0.13 -0.27 -0.55 8.50 7.80 2rnzA4 CYS 25 HA -0.01 0.16 0.71 -0.75 4.58 4.69 2rnzA4 CYS 25 HB2 -0.00 0.01 -0.23 -0.04 2.97 2.71 2rnzA4 CYS 25 HB3 -0.01 -0.01 -0.07 -0.04 2.97 2.83 2rnzA4 GLN 26 H -0.01 0.16 0.15 -0.55 8.47 8.22 2rnzA4 GLN 26 HA -0.07 0.14 0.81 -0.75 4.36 4.49 2rnzA4 GLN 26 HB2 -0.11 0.03 -0.02 -0.04 2.15 2.00 2rnzA4 GLN 26 HB3 -0.05 0.02 0.04 -0.04 2.02 1.98 2rnzA4 GLN 26 HG2 0.01 -0.05 0.22 -0.04 2.40 2.54 2rnzA4 GLN 26 HG3 0.03 -0.01 0.01 -0.04 2.39 2.38 2rnzA4 GLN 26 HE21 -0.03 0.00 -0.03 -0.04 6.97 6.88 2rnzA4 GLN 26 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 2rnzA4 CYS 27 H -0.09 0.68 0.41 -0.55 8.50 8.96 2rnzA4 CYS 27 HA 0.05 0.15 0.96 -0.75 4.58 4.98 2rnzA4 CYS 27 HB2 -0.03 -0.01 -0.18 -0.04 2.97 2.72 2rnzA4 CYS 27 HB3 -0.02 -0.02 -0.15 -0.04 2.97 2.74 2rnzA4 TRP 28 H 0.27 0.16 0.18 -0.55 7.97 8.03 2rnzA4 TRP 28 HA -0.00 0.06 0.85 -0.75 4.62 4.78 2rnzA4 TRP 28 HB2 -0.01 -0.02 0.18 -0.04 3.23 3.34 2rnzA4 TRP 28 HB3 -0.00 0.06 -0.03 -0.04 3.23 3.21 2rnzA4 TRP 28 HD1 -0.01 0.01 -0.03 -0.04 7.22 7.16 2rnzA4 TRP 28 HE1 -0.00 0.00 -0.06 -0.04 10.20 10.10 2rnzA4 TRP 28 HE3 0.00 0.18 -0.09 -0.04 7.59 7.64 2rnzA4 TRP 28 HZ2 0.00 -0.01 -0.05 -0.04 7.44 7.34 2rnzA4 TRP 28 HZ3 0.01 0.02 -0.25 -0.04 7.13 6.87 2rnzA4 TRP 28 HH2 0.00 -0.01 -0.07 -0.04 7.19 7.07 2rnzA4 VAL 29 H 0.10 0.43 0.24 -0.55 8.24 8.46 2rnzA4 VAL 29 HA 0.09 0.15 0.88 -0.75 4.13 4.50 2rnzA4 VAL 29 HB 0.04 -0.16 -0.08 -0.04 2.12 1.89 2rnzA4 VAL 29 HG13 0.05 0.07 -0.10 -0.04 0.97 0.94 2rnzA4 VAL 29 HG23 0.00 -0.00 -0.16 -0.04 0.95 0.75 2rnzA4 GLN 30 H 0.09 0.19 0.15 -0.55 8.47 8.36 2rnzA4 GLN 30 HA 0.10 0.04 0.57 -0.75 4.36 4.32 2rnzA4 GLN 30 HB2 0.04 0.07 0.06 -0.04 2.15 2.28 2rnzA4 GLN 30 HB3 0.06 -0.02 0.07 -0.04 2.02 2.08 2rnzA4 GLN 30 HG2 0.05 -0.01 -0.06 -0.04 2.40 2.34 2rnzA4 GLN 30 HG3 0.03 0.01 -0.09 -0.04 2.39 2.31 2rnzA4 GLN 30 HE21 0.04 0.03 -0.20 -0.04 6.97 6.80 2rnzA4 GLN 30 HE22 0.04 -0.06 -0.92 -0.04 7.69 6.71 2rnzA4 LYS 31 H 0.06 0.34 0.30 -0.55 8.42 8.57 2rnzA4 LYS 31 HA 0.04 0.20 0.85 -0.75 4.32 4.65 2rnzA4 LYS 31 HB2 0.06 0.01 -0.33 -0.04 1.87 1.56 2rnzA4 LYS 31 HB3 0.05 -0.24 -0.08 -0.04 1.79 1.47 2rnzA4 LYS 31 HG2 0.04 0.08 0.10 -0.04 1.46 1.63 2rnzA4 LYS 31 HG3 0.04 0.02 -0.09 -0.04 1.46 1.39 2rnzA4 LYS 31 HD2 0.03 -0.13 -0.04 -0.04 1.69 1.51 2rnzA4 LYS 31 HD3 0.03 -0.09 0.09 -0.04 1.68 1.67 2rnzA4 LYS 31 HE2 0.03 0.02 -0.06 -0.04 2.99 2.95 2rnzA4 LYS 31 HE3 0.03 0.01 -0.04 -0.04 2.99 2.94 2rnzA4 ASN 32 H 0.03 0.13 0.13 -0.55 8.53 8.26 2rnzA4 ASN 32 HA 0.02 0.12 0.40 -0.75 4.76 4.54 2rnzA4 ASN 32 HB2 0.02 -0.11 0.18 -0.04 2.88 2.93 2rnzA4 ASN 32 HB3 0.01 0.06 0.03 -0.04 2.79 2.85 2rnzA4 ASN 32 HD21 0.02 -0.03 0.06 -0.04 7.03 7.03 2rnzA4 ASN 32 HD22 0.02 0.04 0.03 -0.04 7.74 7.78 2rnzA4 ASP 33 H 0.02 0.02 -0.04 -0.55 8.40 7.86 2rnzA4 ASP 33 HA 0.01 0.29 0.85 -0.75 4.63 5.03 2rnzA4 ASP 33 HB2 0.02 -0.05 0.04 -0.04 2.71 2.68 2rnzA4 ASP 33 HB3 0.01 0.02 0.18 -0.04 2.70 2.87 2rnzA4 GLU 34 H 0.03 0.08 -0.30 -0.55 8.60 7.87 2rnzA4 GLU 34 HA 0.04 0.23 0.73 -0.75 4.29 4.54 2rnzA4 GLU 34 HB2 0.05 -0.04 -0.09 -0.04 2.09 1.96 2rnzA4 GLU 34 HB3 0.05 -0.01 0.08 -0.04 1.99 2.08 2rnzA4 GLU 34 HG2 0.03 0.18 -0.16 -0.04 2.34 2.35 2rnzA4 GLU 34 HG3 0.03 -0.20 -0.45 -0.04 2.34 1.67 2rnzA4 GLU 35 H 0.09 0.20 0.09 -0.55 8.60 8.43 2rnzA4 GLU 35 HA 0.14 0.15 0.90 -0.75 4.29 4.74 2rnzA4 GLU 35 HB2 0.11 -0.05 0.03 -0.04 2.09 2.15 2rnzA4 GLU 35 HB3 0.29 0.04 -0.04 -0.04 1.99 2.24 2rnzA4 GLU 35 HG2 -0.03 -0.01 -0.04 -0.04 2.34 2.22 2rnzA4 GLU 35 HG3 0.07 0.04 0.09 -0.04 2.34 2.51 2rnzA4 ARG 36 H 0.17 0.64 0.25 -0.55 8.46 8.97 2rnzA4 ARG 36 HA 0.07 0.16 0.97 -0.75 4.34 4.78 2rnzA4 ARG 36 HB2 0.06 -0.06 -0.07 -0.04 1.90 1.78 2rnzA4 ARG 36 HB3 0.04 0.06 -0.01 -0.04 1.80 1.84 2rnzA4 ARG 36 HG2 -0.02 0.07 0.04 -0.04 1.67 1.72 2rnzA4 ARG 36 HG3 0.01 -0.01 0.14 -0.04 1.67 1.77 2rnzA4 ARG 36 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 2rnzA4 ARG 36 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.17 2rnzA4 LEU 37 H -0.14 0.20 0.21 -0.55 8.37 8.10 2rnzA4 LEU 37 HA -0.39 0.01 1.03 -0.75 4.35 4.25 2rnzA4 LEU 37 HB2 -1.92 0.04 -0.08 -0.04 1.64 -0.36 2rnzA4 LEU 37 HB3 -0.63 -0.06 0.06 -0.04 1.64 0.97 2rnzA4 LEU 37 HG -0.44 0.01 -0.35 -0.04 1.64 0.81 2rnzA4 LEU 37 HD13 -0.84 0.06 -0.12 -0.04 0.93 -0.01 2rnzA4 LEU 37 HD23 -0.63 -0.01 -0.09 -0.04 0.89 0.12 2rnzA4 ALA 38 H -0.21 0.64 0.39 -0.55 8.40 8.67 2rnzA4 ALA 38 HA -0.11 0.20 0.93 -0.75 4.34 4.60 2rnzA4 ALA 38 HB3 -0.03 -0.04 0.05 -0.04 1.41 1.34 2rnzA4 GLU 39 H -0.03 0.48 0.38 -0.55 8.60 8.89 2rnzA4 GLU 39 HA -0.05 0.19 1.11 -0.75 4.29 4.79 2rnzA4 GLU 39 HB2 -0.05 -0.01 -0.16 -0.04 2.09 1.83 2rnzA4 GLU 39 HB3 0.01 -0.04 -0.13 -0.04 1.99 1.80 2rnzA4 GLU 39 HG2 -0.04 -0.02 -0.20 -0.04 2.34 2.04 2rnzA4 GLU 39 HG3 -0.05 -0.05 -0.43 -0.04 2.34 1.77 2rnzA4 ILE 40 H -0.03 0.65 0.26 -0.55 8.25 8.58 2rnzA4 ILE 40 HA 0.00 0.32 0.95 -0.75 4.18 4.69 2rnzA4 ILE 40 HB -0.00 -0.10 0.20 -0.04 1.89 1.94 2rnzA4 ILE 40 HG12 -0.02 0.03 -0.12 -0.04 1.49 1.33 2rnzA4 ILE 40 HG13 -0.03 -0.00 -0.09 -0.04 1.21 1.05 2rnzA4 ILE 40 HG23 0.07 -0.00 -0.19 -0.04 0.93 0.76 2rnzA4 ILE 40 HD13 -0.01 0.02 -0.22 -0.04 0.88 0.62 2rnzA4 LEU 41 H -0.05 0.66 0.28 -0.55 8.37 8.71 2rnzA4 LEU 41 HA -0.12 0.11 0.88 -0.75 4.35 4.46 2rnzA4 LEU 41 HB2 -0.32 -0.06 0.14 -0.04 1.64 1.35 2rnzA4 LEU 41 HB3 -0.29 -0.01 -0.00 -0.04 1.64 1.30 2rnzA4 LEU 41 HG -0.17 0.05 -0.28 -0.04 1.64 1.19 2rnzA4 LEU 41 HD13 -0.57 0.01 -0.11 -0.04 0.93 0.22 2rnzA4 LEU 41 HD23 -0.35 0.00 -0.11 -0.04 0.89 0.40 2rnzA4 SER 42 H -0.12 0.12 0.25 -0.55 8.46 8.16 2rnzA4 SER 42 HA 0.02 0.26 0.93 -0.75 4.49 4.95 2rnzA4 SER 42 HB2 -0.00 0.06 -0.05 -0.04 3.95 3.91 2rnzA4 SER 42 HB3 -0.02 -0.04 0.01 -0.04 3.93 3.85 2rnzA4 ILE 43 H 0.13 0.25 0.15 -0.55 8.25 8.24 2rnzA4 ILE 43 HA 0.16 0.13 0.93 -0.75 4.18 4.66 2rnzA4 ILE 43 HB 0.11 -0.02 0.02 -0.04 1.89 1.96 2rnzA4 ILE 43 HG12 0.39 0.06 -0.12 -0.04 1.49 1.78 2rnzA4 ILE 43 HG13 0.15 -0.12 -0.64 -0.04 1.21 0.56 2rnzA4 ILE 43 HG23 -0.02 0.03 -0.11 -0.04 0.93 0.79 2rnzA4 ILE 43 HD13 0.22 0.01 -0.20 -0.04 0.88 0.87 2rnzA4 ASN 44 H 0.12 0.51 0.17 -0.55 8.53 8.79 2rnzA4 ASN 44 HA 0.04 0.19 1.00 -0.75 4.76 5.24 2rnzA4 ASN 44 HB2 -0.09 0.04 -0.03 -0.04 2.88 2.76 2rnzA4 ASN 44 HB3 -0.13 -0.05 0.16 -0.04 2.79 2.73 2rnzA4 ASN 44 HD21 -0.04 0.08 0.13 -0.04 7.03 7.16 2rnzA4 ASN 44 HD22 -0.11 0.06 0.02 -0.04 7.74 7.68 2rnzA4 THR 45 H -0.03 0.23 0.12 -0.55 8.28 8.05 2rnzA4 THR 45 HA -0.07 0.21 0.97 -0.75 4.39 4.75 2rnzA4 THR 45 HB -0.01 0.06 0.23 -0.04 4.32 4.55 2rnzA4 THR 45 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.10 2rnzA4 ARG 46 H -0.09 0.00 -0.21 -0.55 8.46 7.61 2rnzA4 ARG 46 HA -0.05 0.22 0.79 -0.75 4.34 4.55 2rnzA4 ARG 46 HB2 -0.10 -0.10 0.07 -0.04 1.90 1.72 2rnzA4 ARG 46 HB3 -0.10 0.04 -0.07 -0.04 1.80 1.64 2rnzA4 ARG 46 HG2 -0.05 0.05 0.09 -0.04 1.67 1.72 2rnzA4 ARG 46 HG3 -0.05 -0.01 0.00 -0.04 1.67 1.57 2rnzA4 ARG 46 HD2 -0.10 -0.03 -0.00 -0.04 3.22 3.04 2rnzA4 ARG 46 HD3 -0.08 0.02 -0.01 -0.04 3.22 3.11 2rnzA4 LYS 47 H -0.09 -0.10 -0.01 -0.55 8.42 7.67 2rnzA4 LYS 47 HA -0.05 0.23 0.80 -0.75 4.32 4.55 2rnzA4 LYS 47 HB2 -0.08 -0.06 0.01 -0.04 1.87 1.70 2rnzA4 LYS 47 HB3 -0.05 0.08 0.03 -0.04 1.79 1.81 2rnzA4 LYS 47 HG2 -0.11 -0.13 -0.18 -0.04 1.46 1.01 2rnzA4 LYS 47 HG3 -0.09 0.01 -0.04 -0.04 1.46 1.29 2rnzA4 LYS 47 HD2 -0.05 0.04 0.02 -0.04 1.69 1.66 2rnzA4 LYS 47 HD3 -0.06 0.11 -0.04 -0.04 1.68 1.65 2rnzA4 LYS 47 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 2rnzA4 LYS 47 HE3 -0.08 -0.04 -0.06 -0.04 2.99 2.76 2rnzA4 ALA 48 H -0.02 0.18 0.04 -0.55 8.40 8.06 2rnzA4 ALA 48 HA 0.01 -0.02 0.68 -0.75 4.34 4.26 2rnzA4 ALA 48 HB3 0.01 0.01 -0.04 -0.04 1.41 1.35 2rnzA4 PRO 49 HA 0.06 0.09 0.37 -0.51 4.44 4.45 2rnzA4 PRO 49 HB2 0.17 0.09 0.09 -0.04 2.28 2.59 2rnzA4 PRO 49 HB3 0.16 0.02 0.15 -0.04 2.02 2.32 2rnzA4 PRO 49 HG2 0.09 -0.01 0.08 -0.04 2.03 2.15 2rnzA4 PRO 49 HG3 0.10 -0.04 0.16 -0.04 2.03 2.21 2rnzA4 PRO 49 HD2 0.03 0.10 0.38 -0.04 3.68 4.15 2rnzA4 PRO 49 HD3 0.04 0.06 0.34 -0.04 3.65 4.05 2rnzA4 PRO 50 HA -0.11 -0.00 0.46 -0.51 4.44 4.28 2rnzA4 PRO 50 HB2 -0.39 0.18 0.17 -0.04 2.28 2.19 2rnzA4 PRO 50 HB3 -0.10 -0.02 0.30 -0.04 2.02 2.16 2rnzA4 PRO 50 HG2 0.10 -0.02 0.05 -0.04 2.03 2.11 2rnzA4 PRO 50 HG3 0.05 -0.01 0.12 -0.04 2.03 2.14 2rnzA4 PRO 50 HD2 0.14 0.04 0.24 -0.04 3.68 4.05 2rnzA4 PRO 50 HD3 0.05 0.17 0.23 -0.04 3.65 4.05 2rnzA4 LYS 51 H -0.24 0.30 0.36 -0.55 8.42 8.28 2rnzA4 LYS 51 HA -0.06 0.27 1.03 -0.75 4.32 4.81 2rnzA4 LYS 51 HB2 -0.07 -0.11 0.14 -0.04 1.87 1.78 2rnzA4 LYS 51 HB3 0.34 -0.02 0.14 -0.04 1.79 2.21 2rnzA4 LYS 51 HG2 0.04 0.08 -0.11 -0.04 1.46 1.43 2rnzA4 LYS 51 HG3 -0.08 -0.03 -0.10 -0.04 1.46 1.21 2rnzA4 LYS 51 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.56 2rnzA4 LYS 51 HD3 -0.09 0.03 -0.08 -0.04 1.68 1.50 2rnzA4 LYS 51 HE2 -0.28 -0.03 -0.02 -0.04 2.99 2.61 2rnzA4 LYS 51 HE3 -0.60 -0.05 -0.02 -0.04 2.99 2.28 2rnzA4 PHE 52 H 0.31 0.70 0.38 -0.55 8.34 9.18 2rnzA4 PHE 52 HA 0.15 0.11 0.90 -0.75 4.62 5.02 2rnzA4 PHE 52 HB2 0.06 -0.03 -0.14 -0.04 3.15 3.00 2rnzA4 PHE 52 HB3 0.04 0.07 -0.02 -0.04 3.06 3.11 2rnzA4 PHE 52 HD2 0.08 -0.00 -0.17 -0.04 7.28 7.15 2rnzA4 PHE 52 HE2 0.06 -0.08 -0.08 -0.04 7.38 7.25 2rnzA4 PHE 52 HZ 0.05 -0.06 -0.10 -0.04 7.32 7.17 2rnzA4 TYR 53 H -0.09 0.61 0.28 -0.55 8.29 8.54 2rnzA4 TYR 53 HA -0.61 0.19 0.76 -0.75 4.56 4.15 2rnzA4 TYR 53 HB2 -1.20 -0.03 0.10 -0.04 3.06 1.88 2rnzA4 TYR 53 HB3 -0.46 -0.25 0.20 -0.04 2.98 2.43 2rnzA4 TYR 53 HD2 -0.67 0.11 -0.08 -0.04 7.15 6.47 2rnzA4 TYR 53 HE2 -0.02 0.14 -0.27 -0.04 6.85 6.65 2rnzA4 VAL 54 H 0.06 0.64 0.39 -0.55 8.24 8.77 2rnzA4 VAL 54 HA 0.05 0.32 0.89 -0.75 4.13 4.63 2rnzA4 VAL 54 HB 0.04 -0.04 0.04 -0.04 2.12 2.12 2rnzA4 VAL 54 HG13 0.05 -0.02 -0.15 -0.04 0.97 0.81 2rnzA4 VAL 54 HG23 0.06 -0.02 0.16 -0.04 0.95 1.11 2rnzA4 HIS 55 H 0.06 0.35 0.41 -0.55 8.41 8.68 2rnzA4 HIS 55 HA 0.03 0.15 0.88 -0.75 4.63 4.92 2rnzA4 HIS 55 HB2 -0.14 -0.00 -0.21 -0.04 3.26 2.88 2rnzA4 HIS 55 HB3 -0.12 -0.05 -0.04 -0.04 3.20 2.95 2rnzA4 HIS 55 HD2 -0.24 0.00 -0.03 -0.04 6.97 6.66 2rnzA4 HIS 55 HE1 -0.08 -0.02 0.01 -0.04 7.75 7.62 2rnzA4 TYR 56 H -0.74 0.12 0.13 -0.55 8.29 7.25 2rnzA4 TYR 56 HA -0.21 0.23 0.86 -0.75 4.56 4.68 2rnzA4 TYR 56 HB2 -0.17 0.06 0.05 -0.04 3.06 2.96 2rnzA4 TYR 56 HB3 -0.21 0.13 0.00 -0.04 2.98 2.86 2rnzA4 TYR 56 HD2 -0.27 -0.10 -0.25 -0.04 7.15 6.49 2rnzA4 TYR 56 HE2 -0.05 0.08 -0.12 -0.04 6.85 6.72 2rnzA4 VAL 57 H 0.03 0.02 0.16 -0.55 8.24 7.90 2rnzA4 VAL 57 HA -0.30 0.24 0.88 -0.75 4.13 4.20 2rnzA4 VAL 57 HB -0.09 0.01 -0.02 -0.04 2.12 1.99 2rnzA4 VAL 57 HG13 -0.13 0.02 -0.21 -0.04 0.97 0.61 2rnzA4 VAL 57 HG23 -0.07 -0.00 0.05 -0.04 0.95 0.89 2rnzA4 ASN 58 H 0.13 -0.04 0.16 -0.55 8.53 8.23 2rnzA4 ASN 58 HA 0.14 0.25 0.90 -0.75 4.76 5.30 2rnzA4 ASN 58 HB2 0.04 0.09 -0.04 -0.04 2.88 2.93 2rnzA4 ASN 58 HB3 0.07 -0.09 0.16 -0.04 2.79 2.89 2rnzA4 ASN 58 HD21 0.08 0.06 0.06 -0.04 7.03 7.19 2rnzA4 ASN 58 HD22 0.06 -0.02 -0.05 -0.04 7.74 7.69 2rnzA4 TYR 59 H 0.18 0.09 0.20 -0.55 8.29 8.20 2rnzA4 TYR 59 HA -0.06 0.23 0.88 -0.75 4.56 4.85 2rnzA4 TYR 59 HB2 -0.01 0.03 0.06 -0.04 3.06 3.10 2rnzA4 TYR 59 HB3 -0.03 0.05 0.04 -0.04 2.98 3.00 2rnzA4 TYR 59 HD2 -0.03 0.07 0.04 -0.04 7.15 7.19 2rnzA4 TYR 59 HE2 -0.03 0.04 0.04 -0.04 6.85 6.86 2rnzA4 ASN 60 H -0.94 0.15 0.16 -0.55 8.53 7.35 2rnzA4 ASN 60 HA -0.35 0.01 0.39 -0.75 4.76 4.05 2rnzA4 ASN 60 HB2 -0.06 0.19 0.31 -0.04 2.88 3.27 2rnzA4 ASN 60 HB3 -0.09 0.00 0.13 -0.04 2.79 2.79 2rnzA4 ASN 60 HD21 0.04 0.16 -0.15 -0.04 7.03 7.04 2rnzA4 ASN 60 HD22 0.11 0.02 -0.09 -0.04 7.74 7.75 2rnzA4 LYS 61 H -0.55 0.11 0.04 -0.55 8.42 7.47 2rnzA4 LYS 61 HA -1.07 0.16 0.44 -0.75 4.32 3.10 2rnzA4 LYS 61 HB2 -0.50 0.08 0.02 -0.04 1.87 1.43 2rnzA4 LYS 61 HB3 -1.09 0.08 -0.00 -0.04 1.79 0.74 2rnzA4 LYS 61 HG2 -0.41 -0.04 0.08 -0.04 1.46 1.05 2rnzA4 LYS 61 HG3 -0.29 -0.06 0.00 -0.04 1.46 1.07 2rnzA4 LYS 61 HD2 -0.15 0.01 -0.02 -0.04 1.69 1.48 2rnzA4 LYS 61 HD3 -0.16 0.05 -0.05 -0.04 1.68 1.47 2rnzA4 LYS 61 HE2 -0.19 -0.03 0.02 -0.04 2.99 2.75 2rnzA4 LYS 61 HE3 -0.09 0.02 -0.00 -0.04 2.99 2.88 2rnzA4 ARG 62 H -0.25 0.00 -0.09 -0.55 8.46 7.56 2rnzA4 ARG 62 HA -0.07 0.16 0.37 -0.75 4.34 4.05 2rnzA4 ARG 62 HB2 -0.05 0.08 0.05 -0.04 1.90 1.93 2rnzA4 ARG 62 HB3 -0.12 -0.03 0.08 -0.04 1.80 1.70 2rnzA4 ARG 62 HG2 -0.12 -0.16 -0.10 -0.04 1.67 1.25 2rnzA4 ARG 62 HG3 -0.05 0.08 -0.24 -0.04 1.67 1.41 2rnzA4 ARG 62 HD2 -0.14 -0.06 0.02 -0.04 3.22 3.00 2rnzA4 ARG 62 HD3 -0.08 0.01 -0.03 -0.04 3.22 3.08 2rnzA4 LEU 63 H -0.12 0.06 -0.70 -0.55 8.37 7.07 2rnzA4 LEU 63 HA -0.01 0.08 0.32 -0.75 4.35 3.99 2rnzA4 LEU 63 HB2 -0.05 0.25 0.01 -0.04 1.64 1.81 2rnzA4 LEU 63 HB3 -0.00 0.01 -0.03 -0.04 1.64 1.58 2rnzA4 LEU 63 HG -0.02 0.00 -0.01 -0.04 1.64 1.57 2rnzA4 LEU 63 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2rnzA4 LEU 63 HD23 -0.06 -0.04 -0.10 -0.04 0.89 0.65 2rnzA4 ASP 64 H -0.00 0.28 -0.75 -0.55 8.40 7.39 2rnzA4 ASP 64 HA 0.14 0.21 0.40 -0.75 4.63 4.62 2rnzA4 ASP 64 HB2 0.22 -0.21 0.18 -0.04 2.71 2.86 2rnzA4 ASP 64 HB3 0.13 0.14 0.26 -0.04 2.70 3.18 2rnzA4 GLU 65 H 0.09 0.51 0.25 -0.55 8.60 8.90 2rnzA4 GLU 65 HA 0.03 0.13 0.77 -0.75 4.29 4.47 2rnzA4 GLU 65 HB2 0.05 -0.17 0.19 -0.04 2.09 2.12 2rnzA4 GLU 65 HB3 0.06 0.09 -0.20 -0.04 1.99 1.91 2rnzA4 GLU 65 HG2 0.04 0.06 -0.12 -0.04 2.34 2.28 2rnzA4 GLU 65 HG3 0.04 0.12 -0.25 -0.04 2.34 2.21 2rnzA4 TRP 66 H 0.02 0.11 0.18 -0.55 7.97 7.73 2rnzA4 TRP 66 HA -0.27 0.15 0.72 -0.75 4.62 4.46 2rnzA4 TRP 66 HB2 -0.19 -0.00 0.13 -0.04 3.23 3.12 2rnzA4 TRP 66 HB3 -0.16 0.01 0.01 -0.04 3.23 3.05 2rnzA4 TRP 66 HD1 -0.38 0.02 0.03 -0.04 7.22 6.85 2rnzA4 TRP 66 HE1 -0.10 0.03 -0.04 -0.04 10.20 10.05 2rnzA4 TRP 66 HE3 -0.13 -0.00 -0.18 -0.04 7.59 7.24 2rnzA4 TRP 66 HZ2 0.15 0.03 -0.08 -0.04 7.44 7.50 2rnzA4 TRP 66 HZ3 -0.07 -0.09 -0.27 -0.04 7.13 6.66 2rnzA4 TRP 66 HH2 0.05 -0.00 -0.25 -0.04 7.19 6.95 2rnzA4 ILE 67 H 0.23 0.46 0.40 -0.55 8.25 8.78 2rnzA4 ILE 67 HA 0.13 0.13 0.67 -0.75 4.18 4.36 2rnzA4 ILE 67 HB 0.11 -0.13 0.18 -0.04 1.89 2.01 2rnzA4 ILE 67 HG12 0.09 0.05 -0.06 -0.04 1.49 1.53 2rnzA4 ILE 67 HG13 0.21 -0.02 -0.10 -0.04 1.21 1.26 2rnzA4 ILE 67 HG23 0.07 0.03 -0.24 -0.04 0.93 0.75 2rnzA4 ILE 67 HD13 0.08 0.02 -0.18 -0.04 0.88 0.76 2rnzA4 THR 68 H 0.14 0.16 0.19 -0.55 8.28 8.23 2rnzA4 THR 68 HA 0.35 0.32 1.02 -0.75 4.39 5.33 2rnzA4 THR 68 HB 0.16 -0.02 0.16 -0.04 4.32 4.58 2rnzA4 THR 68 HG23 0.09 0.06 -0.14 -0.04 1.22 1.19 2rnzA4 THR 69 H 0.36 0.33 0.16 -0.55 8.28 8.58 2rnzA4 THR 69 HA -0.02 0.07 0.36 -0.75 4.39 4.04 2rnzA4 THR 69 HB 0.22 0.03 0.10 -0.04 4.32 4.62 2rnzA4 THR 69 HG23 0.23 0.01 -0.03 -0.04 1.22 1.39 2rnzA4 ASP 70 H 0.12 0.02 -0.36 -0.55 8.40 7.63 2rnzA4 ASP 70 HA 0.05 0.11 0.34 -0.75 4.63 4.38 2rnzA4 ASP 70 HB2 0.05 -0.02 0.07 -0.04 2.71 2.77 2rnzA4 ASP 70 HB3 0.06 -0.03 -0.03 -0.04 2.70 2.66 2rnzA4 ARG 71 H 0.08 0.36 -0.45 -0.55 8.46 7.90 2rnzA4 ARG 71 HA 0.04 0.16 0.72 -0.75 4.34 4.51 2rnzA4 ARG 71 HB2 0.07 0.06 0.05 -0.04 1.90 2.04 2rnzA4 ARG 71 HB3 0.05 -0.00 0.07 -0.04 1.80 1.88 2rnzA4 ARG 71 HG2 0.06 -0.12 -0.07 -0.04 1.67 1.50 2rnzA4 ARG 71 HG3 0.06 -0.03 0.04 -0.04 1.67 1.70 2rnzA4 ARG 71 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.17 2rnzA4 ARG 71 HD3 0.04 0.03 0.01 -0.04 3.22 3.26 2rnzA4 ILE 72 H 0.03 0.18 -0.21 -0.55 8.25 7.70 2rnzA4 ILE 72 HA 0.02 0.13 0.77 -0.75 4.18 4.34 2rnzA4 ILE 72 HB -0.11 -0.03 0.02 -0.04 1.89 1.74 2rnzA4 ILE 72 HG12 -0.02 0.03 -0.23 -0.04 1.49 1.23 2rnzA4 ILE 72 HG13 0.00 0.04 -0.23 -0.04 1.21 0.98 2rnzA4 ILE 72 HG23 -0.09 -0.01 -0.26 -0.04 0.93 0.54 2rnzA4 ILE 72 HD13 -0.26 -0.01 -0.25 -0.04 0.88 0.32 2rnzA4 ASN 73 H 0.04 0.26 0.12 -0.55 8.53 8.40 2rnzA4 ASN 73 HA 0.03 0.13 0.46 -0.75 4.76 4.63 2rnzA4 ASN 73 HB2 0.08 0.12 0.21 -0.04 2.88 3.25 2rnzA4 ASN 73 HB3 0.07 -0.05 0.30 -0.04 2.79 3.06 2rnzA4 ASN 73 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.98 2rnzA4 ASN 73 HD22 0.03 0.03 -0.01 -0.04 7.74 7.75 2rnzA4 LEU 74 H 0.02 0.68 0.09 -0.55 8.37 8.61 2rnzA4 LEU 74 HA -0.01 0.13 0.85 -0.75 4.35 4.57 2rnzA4 LEU 74 HB2 -0.07 -0.02 -0.13 -0.04 1.64 1.39 2rnzA4 LEU 74 HB3 0.02 0.05 0.18 -0.04 1.64 1.84 2rnzA4 LEU 74 HG -0.04 -0.11 -0.09 -0.04 1.64 1.36 2rnzA4 LEU 74 HD13 -0.08 0.02 -0.15 -0.04 0.93 0.67 2rnzA4 LEU 74 HD23 -0.10 0.02 -0.28 -0.04 0.89 0.48 2rnzA4 ASP 75 H 0.01 0.26 -0.17 -0.55 8.40 7.95 2rnzA4 ASP 75 HA 0.04 0.19 0.81 -0.75 4.63 4.91 2rnzA4 ASP 75 HB2 0.01 -0.04 -0.05 -0.04 2.71 2.59 2rnzA4 ASP 75 HB3 0.01 0.02 0.16 -0.04 2.70 2.84 2rnzA4 LYS 76 H 0.01 0.01 -0.05 -0.55 8.42 7.83 2rnzA4 LYS 76 HA 0.01 0.03 0.37 -0.75 4.32 3.97 2rnzA4 LYS 76 HB2 0.01 -0.04 0.08 -0.04 1.87 1.87 2rnzA4 LYS 76 HB3 0.01 0.09 0.07 -0.04 1.79 1.91 2rnzA4 LYS 76 HG2 0.01 -0.03 0.09 -0.04 1.46 1.48 2rnzA4 LYS 76 HG3 0.00 0.05 0.07 -0.04 1.46 1.54 2rnzA4 LYS 76 HD2 0.01 -0.01 0.08 -0.04 1.69 1.74 2rnzA4 LYS 76 HD3 0.00 -0.01 0.07 -0.04 1.68 1.71 2rnzA4 LYS 76 HE2 0.01 0.03 0.04 -0.04 2.99 3.03 2rnzA4 LYS 76 HE3 0.01 -0.01 0.04 -0.04 2.99 2.98 2rnzA4 GLU 77 H 0.01 0.02 0.15 -0.55 8.60 8.23 2rnzA4 GLU 77 HA 0.01 0.09 0.38 -0.75 4.29 4.02 2rnzA4 GLU 77 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 2rnzA4 GLU 77 HB3 0.01 -0.00 0.14 -0.04 1.99 2.09 2rnzA4 GLU 77 HG2 0.02 -0.07 0.01 -0.04 2.34 2.26 2rnzA4 GLU 77 HG3 0.02 0.01 -0.24 -0.04 2.34 2.09 2rnzA4 VAL 78 H 0.04 0.20 0.18 -0.55 8.24 8.11 2rnzA4 VAL 78 HA 0.09 0.13 0.70 -0.75 4.13 4.30 2rnzA4 VAL 78 HB 0.36 -0.01 -0.06 -0.04 2.12 2.36 2rnzA4 VAL 78 HG13 0.08 0.08 -0.33 -0.04 0.97 0.76 2rnzA4 VAL 78 HG23 -0.06 -0.02 -0.13 -0.04 0.95 0.70 2rnzA4 LEU 79 H 0.11 0.19 0.05 -0.55 8.37 8.17 2rnzA4 LEU 79 HA 0.09 0.14 0.79 -0.75 4.35 4.62 2rnzA4 LEU 79 HB2 0.02 -0.00 0.20 -0.04 1.64 1.81 2rnzA4 LEU 79 HB3 0.01 0.03 0.07 -0.04 1.64 1.72 2rnzA4 LEU 79 HG 0.03 -0.04 -0.14 -0.04 1.64 1.46 2rnzA4 LEU 79 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2rnzA4 LEU 79 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 2rnzA4 TYR 80 H 0.22 0.27 -0.03 -0.55 8.29 8.19 2rnzA4 TYR 80 HA -0.00 0.24 0.87 -0.75 4.56 4.91 2rnzA4 TYR 80 HB2 -0.00 -0.01 0.07 -0.04 3.06 3.08 2rnzA4 TYR 80 HB3 -0.01 0.02 0.03 -0.04 2.98 2.98 2rnzA4 TYR 80 HD2 -0.01 -0.08 -0.31 -0.04 7.15 6.70 2rnzA4 TYR 80 HE2 -0.00 -0.01 -0.08 -0.04 6.85 6.72 2rnzA4 PRO 81 HA 0.03 0.02 0.44 -0.51 4.44 4.42 2rnzA4 PRO 81 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 2rnzA4 PRO 81 HB3 -0.00 -0.00 0.04 -0.04 2.02 2.01 2rnzA4 PRO 81 HG2 -0.05 0.02 0.13 -0.04 2.03 2.09 2rnzA4 PRO 81 HG3 -0.04 0.02 0.05 -0.04 2.03 2.02 2rnzA4 PRO 81 HD2 -0.13 0.13 0.24 -0.04 3.68 3.88 2rnzA4 PRO 81 HD3 -0.03 0.14 -0.28 -0.04 3.65 3.43 2rnzA4 LYS 82 H 0.04 0.18 0.27 -0.55 8.42 8.35 2rnzA4 LYS 82 HA 0.03 0.17 0.96 -0.75 4.32 4.72 2rnzA4 LYS 82 HB2 0.06 0.05 -0.05 -0.04 1.87 1.89 2rnzA4 LYS 82 HB3 0.05 -0.03 0.05 -0.04 1.79 1.82 2rnzA4 LYS 82 HG2 0.07 -0.04 0.02 -0.04 1.46 1.47 2rnzA4 LYS 82 HG3 0.06 0.08 0.11 -0.04 1.46 1.67 2rnzA4 LYS 82 HD2 0.04 0.06 0.05 -0.04 1.69 1.80 2rnzA4 LYS 82 HD3 0.05 -0.03 -0.02 -0.04 1.68 1.64 2rnzA4 LYS 82 HE2 0.06 -0.02 0.05 -0.04 2.99 3.04 2rnzA4 LYS 82 HE3 0.08 -0.00 0.08 -0.04 2.99 3.10 2rnzA4 LEU 83 H 0.03 0.17 0.14 -0.55 8.37 8.16 2rnzA4 LEU 83 HA 0.02 0.18 0.84 -0.75 4.35 4.63 2rnzA4 LEU 83 HB2 0.01 0.05 0.04 -0.04 1.64 1.70 2rnzA4 LEU 83 HB3 0.01 0.02 0.03 -0.04 1.64 1.65 2rnzA4 LEU 83 HG -0.01 0.02 -0.03 -0.04 1.64 1.59 2rnzA4 LEU 83 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2rnzA4 LEU 83 HD23 -0.00 0.00 -0.31 -0.04 0.89 0.54 2rnzA4 LYS 84 H 0.01 0.11 0.10 -0.55 8.42 8.09 2rnzA4 LYS 84 HA 0.02 0.05 0.44 -0.75 4.32 4.07 2rnzA4 LYS 84 HB2 0.01 -0.03 0.19 -0.04 1.87 1.99 2rnzA4 LYS 84 HB3 0.01 0.05 0.04 -0.04 1.79 1.85 2rnzA4 LYS 84 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 2rnzA4 LYS 84 HG3 0.01 0.03 0.03 -0.04 1.46 1.50 2rnzA4 LYS 84 HD2 0.01 -0.04 0.06 -0.04 1.69 1.68 2rnzA4 LYS 84 HD3 0.01 -0.01 0.07 -0.04 1.68 1.71 2rnzA4 LYS 84 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2rnzA4 LYS 84 HE3 0.01 0.00 0.02 -0.04 2.99 2.97 2rnzA4 ALA 85 H 0.04 0.20 0.33 -0.55 8.40 8.42 2rnzA4 ALA 85 HA 0.04 0.07 0.44 -0.75 4.34 4.13 2rnzA4 ALA 85 HB3 0.05 0.00 0.06 -0.04 1.41 1.48 2rnzA4 THR 86 H 0.02 0.22 0.26 -0.55 8.28 8.22 2rnzA4 THR 86 HA -0.01 0.15 0.88 -0.75 4.39 4.65 2rnzA4 THR 86 HB 0.04 -0.01 -0.01 -0.04 4.32 4.31 2rnzA4 THR 86 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 2rnzA4 ASP 87 H -0.01 0.18 0.15 -0.55 8.40 8.18 2rnzA4 ASP 87 HA -0.01 0.17 0.93 -0.75 4.63 4.97 2rnzA4 ASP 87 HB2 -0.07 0.02 -0.10 -0.04 2.71 2.52 2rnzA4 ASP 87 HB3 -0.03 -0.00 0.00 -0.04 2.70 2.63 2rnzA4 GLU 88 H -0.01 0.10 0.12 -0.55 8.60 8.27 2rnzA4 GLU 88 HA 0.00 0.05 0.43 -0.75 4.29 4.01 2rnzA4 GLU 88 HB2 -0.03 0.00 0.12 -0.04 2.09 2.14 2rnzA4 GLU 88 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.01 2rnzA4 GLU 88 HG2 -0.02 0.05 -0.11 -0.04 2.34 2.23 2rnzA4 GLU 88 HG3 -0.03 0.01 0.04 -0.04 2.34 2.32 2rnzA4 ASP 89 H -0.00 0.20 0.11 -0.55 8.40 8.17 2rnzA4 ASP 89 HA -0.01 0.22 0.64 -0.75 4.63 4.73 2rnzA4 ASP 89 HB2 -0.00 0.11 -0.19 -0.04 2.71 2.59 2rnzA4 ASP 89 HB3 0.00 -0.01 0.06 -0.04 2.70 2.72