============================================================================= 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 -10.459 -4.117 -4.507 -99.200 -91.000 HIS 6 0.900 -3.189 -5.484 -1.055 -99.200 -91.000 HIS 7 0.900 -6.861 -10.277 -6.452 -99.200 -91.000 HIS 8 0.900 0.614 -14.132 -3.864 -99.200 -91.000 HIS 9 0.900 -3.009 -19.272 -9.090 -99.200 -91.000 HIS 10 0.900 2.560 -20.286 -7.091 -99.200 -91.000 HIS 20 0.900 -3.818 -5.776 -15.474 -99.200 -91.000 TRP 33 1.040 1.848 3.946 -24.795 -99.200 -91.000 TRP6 33 1.020 3.624 5.368 -25.419 -99.200 -91.000 PHE 57 1.000 -0.939 -9.593 -30.591 -99.200 -91.000 TYR 58 0.840 2.145 -6.533 -40.695 -99.200 -91.000 HIS 60 0.900 2.944 1.781 -40.159 -99.200 -91.000 TYR 61 0.840 9.127 0.737 -35.680 -99.200 -91.000 TYR 64 0.840 13.040 4.334 -37.899 -99.200 -91.000 TRP 71 1.040 4.960 -11.210 -39.687 -99.200 -91.000 TRP6 71 1.020 4.888 -13.354 -38.705 -99.200 -91.000 TYR 85 0.840 -14.711 -2.946 -18.874 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rnzA2 MET -4 HA -0.01 -0.09 0.20 -0.75 4.52 3.86 2rnzA2 MET -4 HB2 0.00 -0.00 0.09 -0.04 2.15 2.20 2rnzA2 MET -4 HB3 -0.00 -0.01 -0.07 -0.04 2.03 1.91 2rnzA2 MET -4 HG2 -0.00 -0.01 0.01 -0.04 2.63 2.58 2rnzA2 MET -4 HG3 0.00 0.00 0.03 -0.04 2.56 2.55 2rnzA2 MET -4 HE3 0.01 0.00 -0.00 -0.04 2.10 2.06 2rnzA2 GLY -3 H -0.02 0.14 0.05 -0.55 8.43 8.05 2rnzA2 GLY -3 HA2 -0.04 0.18 0.94 -0.51 4.01 4.58 2rnzA2 GLY -3 HA3 -0.03 -0.00 0.31 -0.51 4.01 3.78 2rnzA2 SER -2 H -0.09 0.32 0.15 -0.55 8.46 8.29 2rnzA2 SER -2 HA -0.10 0.08 0.60 -0.75 4.49 4.31 2rnzA2 SER -2 HB2 -0.11 0.06 0.11 -0.04 3.95 3.97 2rnzA2 SER -2 HB3 -0.07 0.08 -0.14 -0.04 3.93 3.76 2rnzA2 SER -1 H -0.18 0.17 0.21 -0.55 8.46 8.11 2rnzA2 SER -1 HA -0.37 0.20 0.94 -0.75 4.49 4.50 2rnzA2 SER -1 HB2 -0.36 0.02 0.13 -0.04 3.95 3.69 2rnzA2 SER -1 HB3 -0.84 -0.01 0.06 -0.04 3.93 3.11 2rnzA2 HIS 0 H -0.20 0.17 0.10 -0.55 8.41 7.93 2rnzA2 HIS 0 HA 0.10 0.24 0.76 -0.75 4.63 4.97 2rnzA2 HIS 0 HB2 0.12 -0.01 0.20 -0.04 3.26 3.52 2rnzA2 HIS 0 HB3 0.20 0.04 0.14 -0.04 3.20 3.54 2rnzA2 HIS 0 HD2 0.01 0.01 -0.08 -0.04 6.97 6.86 2rnzA2 HIS 0 HE1 0.01 -0.00 0.03 -0.04 7.75 7.74 2rnzA2 HIS 1 H 0.08 0.24 -0.45 -0.55 8.41 7.73 2rnzA2 HIS 1 HA 0.05 0.11 0.74 -0.75 4.63 4.78 2rnzA2 HIS 1 HB2 0.07 0.02 0.11 -0.04 3.26 3.42 2rnzA2 HIS 1 HB3 0.08 0.01 -0.02 -0.04 3.20 3.22 2rnzA2 HIS 1 HD2 0.05 0.09 -0.30 -0.04 6.97 6.77 2rnzA2 HIS 1 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 2rnzA2 HIS 2 H -0.08 0.24 0.10 -0.55 8.41 8.12 2rnzA2 HIS 2 HA 0.06 0.05 0.53 -0.75 4.63 4.52 2rnzA2 HIS 2 HB2 0.02 -0.00 -0.07 -0.04 3.26 3.17 2rnzA2 HIS 2 HB3 0.05 0.15 -0.14 -0.04 3.20 3.21 2rnzA2 HIS 2 HD2 0.02 -0.03 -0.10 -0.04 6.97 6.83 2rnzA2 HIS 2 HE1 0.08 0.02 -0.02 -0.04 7.75 7.79 2rnzA2 HIS 3 H -0.09 0.19 0.14 -0.55 8.41 8.10 2rnzA2 HIS 3 HA 0.04 0.22 0.96 -0.75 4.63 5.11 2rnzA2 HIS 3 HB2 0.04 0.01 0.04 -0.04 3.26 3.32 2rnzA2 HIS 3 HB3 0.00 0.01 -0.06 -0.04 3.20 3.11 2rnzA2 HIS 3 HD2 0.04 -0.02 -0.03 -0.04 6.97 6.91 2rnzA2 HIS 3 HE1 0.07 -0.00 -0.05 -0.04 7.75 7.72 2rnzA2 HIS 4 H 0.22 0.25 0.16 -0.55 8.41 8.49 2rnzA2 HIS 4 HA 0.02 0.11 0.68 -0.75 4.63 4.69 2rnzA2 HIS 4 HB2 0.00 0.06 -0.28 -0.04 3.26 3.00 2rnzA2 HIS 4 HB3 0.02 -0.01 -0.05 -0.04 3.20 3.12 2rnzA2 HIS 4 HD2 -0.10 0.03 0.08 -0.04 6.97 6.94 2rnzA2 HIS 4 HE1 -0.07 -0.01 -0.07 -0.04 7.75 7.55 2rnzA2 HIS 5 H -0.64 0.21 0.15 -0.55 8.41 7.58 2rnzA2 HIS 5 HA -0.06 0.18 0.98 -0.75 4.63 4.97 2rnzA2 HIS 5 HB2 -0.05 0.00 0.01 -0.04 3.26 3.18 2rnzA2 HIS 5 HB3 -0.02 0.01 -0.05 -0.04 3.20 3.09 2rnzA2 HIS 5 HD2 -0.06 -0.02 -0.11 -0.04 6.97 6.73 2rnzA2 HIS 5 HE1 -0.01 0.02 0.03 -0.04 7.75 7.74 2rnzA2 SER 6 H 0.01 0.19 0.04 -0.55 8.46 8.15 2rnzA2 SER 6 HA -0.05 -0.00 0.48 -0.75 4.49 4.17 2rnzA2 SER 6 HB2 -0.16 0.17 0.06 -0.04 3.95 3.98 2rnzA2 SER 6 HB3 0.02 -0.05 -0.12 -0.04 3.93 3.74 2rnzA2 SER 7 H 0.02 0.09 0.12 -0.55 8.46 8.15 2rnzA2 SER 7 HA 0.03 0.16 0.68 -0.75 4.49 4.60 2rnzA2 SER 7 HB2 0.03 -0.04 0.09 -0.04 3.95 3.98 2rnzA2 SER 7 HB3 0.02 0.04 0.03 -0.04 3.93 3.98 2rnzA2 GLY 8 H 0.02 0.20 0.09 -0.55 8.43 8.19 2rnzA2 GLY 8 HA2 0.02 0.08 0.38 -0.51 4.01 3.97 2rnzA2 GLY 8 HA3 0.02 0.02 0.42 -0.51 4.01 3.96 2rnzA2 LEU 9 H 0.02 0.09 0.18 -0.55 8.37 8.11 2rnzA2 LEU 9 HA 0.02 0.20 0.93 -0.75 4.35 4.75 2rnzA2 LEU 9 HB2 0.02 -0.05 0.11 -0.04 1.64 1.67 2rnzA2 LEU 9 HB3 0.02 0.07 -0.02 -0.04 1.64 1.66 2rnzA2 LEU 9 HG 0.01 -0.00 0.03 -0.04 1.64 1.64 2rnzA2 LEU 9 HD13 0.01 0.02 0.11 -0.04 0.93 1.03 2rnzA2 LEU 9 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 2rnzA2 VAL 10 H 0.03 -0.06 0.14 -0.55 8.24 7.79 2rnzA2 VAL 10 HA 0.03 0.26 0.95 -0.75 4.13 4.62 2rnzA2 VAL 10 HB 0.04 0.13 0.06 -0.04 2.12 2.30 2rnzA2 VAL 10 HG13 0.03 0.01 -0.26 -0.04 0.97 0.72 2rnzA2 VAL 10 HG23 0.03 -0.02 0.01 -0.04 0.95 0.92 2rnzA2 PRO 11 HA 0.03 0.02 0.43 -0.51 4.44 4.41 2rnzA2 PRO 11 HB2 0.04 0.17 0.04 -0.04 2.28 2.50 2rnzA2 PRO 11 HB3 0.04 -0.01 0.11 -0.04 2.02 2.12 2rnzA2 PRO 11 HG2 0.06 0.06 0.09 -0.04 2.03 2.19 2rnzA2 PRO 11 HG3 0.06 -0.02 0.10 -0.04 2.03 2.13 2rnzA2 PRO 11 HD2 0.05 0.07 0.27 -0.04 3.68 4.03 2rnzA2 PRO 11 HD3 0.04 0.17 0.24 -0.04 3.65 4.06 2rnzA2 ARG 12 H 0.04 0.04 0.16 -0.55 8.46 8.14 2rnzA2 ARG 12 HA 0.05 0.17 0.56 -0.75 4.34 4.36 2rnzA2 ARG 12 HB2 0.04 -0.01 0.07 -0.04 1.90 1.95 2rnzA2 ARG 12 HB3 0.06 -0.08 0.13 -0.04 1.80 1.87 2rnzA2 ARG 12 HG2 0.05 0.08 -0.01 -0.04 1.67 1.74 2rnzA2 ARG 12 HG3 0.04 -0.04 0.08 -0.04 1.67 1.71 2rnzA2 ARG 12 HD2 0.07 -0.04 0.04 -0.04 3.22 3.25 2rnzA2 ARG 12 HD3 0.07 0.06 0.02 -0.04 3.22 3.33 2rnzA2 GLY 13 H 0.06 0.12 0.02 -0.55 8.43 8.08 2rnzA2 GLY 13 HA2 0.07 -0.04 0.41 -0.51 4.01 3.94 2rnzA2 GLY 13 HA3 0.06 0.20 0.55 -0.51 4.01 4.30 2rnzA2 SER 14 H 0.16 0.16 0.11 -0.55 8.46 8.34 2rnzA2 SER 14 HA 0.03 0.25 0.87 -0.75 4.49 4.88 2rnzA2 SER 14 HB2 0.06 -0.07 0.02 -0.04 3.95 3.92 2rnzA2 SER 14 HB3 0.03 0.04 0.13 -0.04 3.93 4.08 2rnzA2 HIS 15 H 0.15 0.06 -0.22 -0.55 8.41 7.85 2rnzA2 HIS 15 HA -0.03 0.22 0.96 -0.75 4.63 5.03 2rnzA2 HIS 15 HB2 -0.00 -0.10 0.18 -0.04 3.26 3.30 2rnzA2 HIS 15 HB3 -0.00 0.26 -0.01 -0.04 3.20 3.40 2rnzA2 HIS 15 HD2 -0.00 0.06 0.01 -0.04 6.97 6.99 2rnzA2 HIS 15 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.65 2rnzA2 MET 16 H 0.12 0.14 0.14 -0.55 8.47 8.33 2rnzA2 MET 16 HA 0.04 0.21 0.85 -0.75 4.52 4.86 2rnzA2 MET 16 HB2 0.04 0.04 -0.11 -0.04 2.15 2.09 2rnzA2 MET 16 HB3 0.03 0.03 -0.07 -0.04 2.03 1.98 2rnzA2 MET 16 HG2 0.07 0.10 -0.51 -0.04 2.63 2.26 2rnzA2 MET 16 HG3 0.05 -0.19 -0.23 -0.04 2.56 2.15 2rnzA2 MET 16 HE3 0.04 -0.01 -0.06 -0.04 2.10 2.02 2rnzA2 SER 17 H 0.04 0.23 0.11 -0.55 8.46 8.29 2rnzA2 SER 17 HA 0.06 0.25 0.77 -0.75 4.49 4.82 2rnzA2 SER 17 HB2 0.03 0.13 -0.26 -0.04 3.95 3.82 2rnzA2 SER 17 HB3 0.04 -0.09 -0.06 -0.04 3.93 3.78 2rnzA2 VAL 18 H 0.11 0.23 0.13 -0.55 8.24 8.16 2rnzA2 VAL 18 HA 0.18 0.12 0.35 -0.75 4.13 4.01 2rnzA2 VAL 18 HB 0.13 -0.02 0.09 -0.04 2.12 2.28 2rnzA2 VAL 18 HG13 0.19 0.02 -0.10 -0.04 0.97 1.04 2rnzA2 VAL 18 HG23 0.36 0.02 0.03 -0.04 0.95 1.33 2rnzA2 ASP 19 H 0.07 0.06 -0.19 -0.55 8.40 7.80 2rnzA2 ASP 19 HA 0.05 0.11 0.37 -0.75 4.63 4.41 2rnzA2 ASP 19 HB2 0.04 -0.01 0.07 -0.04 2.71 2.77 2rnzA2 ASP 19 HB3 0.04 -0.00 -0.05 -0.04 2.70 2.65 2rnzA2 ASP 20 H 0.06 0.20 -0.79 -0.55 8.40 7.32 2rnzA2 ASP 20 HA 0.05 0.17 0.69 -0.75 4.63 4.78 2rnzA2 ASP 20 HB2 0.05 -0.05 0.10 -0.04 2.71 2.77 2rnzA2 ASP 20 HB3 0.06 -0.01 0.18 -0.04 2.70 2.88 2rnzA2 ILE 21 H 0.06 0.42 -0.48 -0.55 8.25 7.71 2rnzA2 ILE 21 HA 0.04 0.09 0.93 -0.75 4.18 4.48 2rnzA2 ILE 21 HB 0.11 0.12 0.12 -0.04 1.89 2.19 2rnzA2 ILE 21 HG12 0.02 0.01 -0.16 -0.04 1.49 1.31 2rnzA2 ILE 21 HG13 0.06 0.13 -0.20 -0.04 1.21 1.16 2rnzA2 ILE 21 HG23 0.06 0.02 -0.11 -0.04 0.93 0.86 2rnzA2 ILE 21 HD13 -0.00 -0.04 -0.15 -0.04 0.88 0.65 2rnzA2 ILE 22 H 0.03 0.09 0.07 -0.55 8.25 7.89 2rnzA2 ILE 22 HA 0.03 0.22 0.80 -0.75 4.18 4.48 2rnzA2 ILE 22 HB 0.02 -0.09 0.15 -0.04 1.89 1.93 2rnzA2 ILE 22 HG12 0.02 -0.07 -0.02 -0.04 1.49 1.37 2rnzA2 ILE 22 HG13 0.01 0.14 -0.39 -0.04 1.21 0.93 2rnzA2 ILE 22 HG23 0.02 0.03 -0.14 -0.04 0.93 0.81 2rnzA2 ILE 22 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.81 2rnzA2 ILE 23 H 0.02 0.13 0.11 -0.55 8.25 7.96 2rnzA2 ILE 23 HA 0.03 0.13 0.64 -0.75 4.18 4.23 2rnzA2 ILE 23 HB 0.00 -0.00 0.04 -0.04 1.89 1.89 2rnzA2 ILE 23 HG12 0.02 -0.05 0.01 -0.04 1.49 1.42 2rnzA2 ILE 23 HG13 0.01 0.02 0.01 -0.04 1.21 1.20 2rnzA2 ILE 23 HG23 -0.00 0.03 0.01 -0.04 0.93 0.92 2rnzA2 ILE 23 HD13 0.03 0.02 -0.18 -0.04 0.88 0.71 2rnzA2 LYS 24 H 0.01 0.45 0.26 -0.55 8.42 8.59 2rnzA2 LYS 24 HA 0.01 0.07 0.40 -0.75 4.32 4.04 2rnzA2 LYS 24 HB2 -0.00 0.17 -0.12 -0.04 1.87 1.87 2rnzA2 LYS 24 HB3 -0.00 -0.04 0.23 -0.04 1.79 1.94 2rnzA2 LYS 24 HG2 -0.02 -0.00 0.01 -0.04 1.46 1.41 2rnzA2 LYS 24 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.36 2rnzA2 LYS 24 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 2rnzA2 LYS 24 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 2rnzA2 LYS 24 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2rnzA2 LYS 24 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 2rnzA2 CYS 25 H 0.01 0.11 -0.09 -0.55 8.50 7.98 2rnzA2 CYS 25 HA -0.02 0.22 0.80 -0.75 4.58 4.83 2rnzA2 CYS 25 HB2 0.01 0.04 -0.26 -0.04 2.97 2.72 2rnzA2 CYS 25 HB3 -0.01 -0.00 -0.13 -0.04 2.97 2.79 2rnzA2 GLN 26 H -0.06 0.16 0.15 -0.55 8.47 8.17 2rnzA2 GLN 26 HA -0.15 0.17 0.83 -0.75 4.36 4.46 2rnzA2 GLN 26 HB2 -0.35 0.02 -0.00 -0.04 2.15 1.77 2rnzA2 GLN 26 HB3 -0.16 0.02 0.05 -0.04 2.02 1.89 2rnzA2 GLN 26 HG2 -0.10 -0.04 0.22 -0.04 2.40 2.45 2rnzA2 GLN 26 HG3 -0.20 -0.00 -0.01 -0.04 2.39 2.14 2rnzA2 GLN 26 HE21 -0.02 -0.01 0.08 -0.04 6.97 6.98 2rnzA2 GLN 26 HE22 -0.02 0.03 0.05 -0.04 7.69 7.71 2rnzA2 CYS 27 H -0.20 0.82 0.38 -0.55 8.50 8.95 2rnzA2 CYS 27 HA -0.08 0.15 0.94 -0.75 4.58 4.84 2rnzA2 CYS 27 HB2 -0.08 0.00 -0.16 -0.04 2.97 2.70 2rnzA2 CYS 27 HB3 -0.06 -0.02 -0.20 -0.04 2.97 2.65 2rnzA2 TRP 28 H 0.10 0.18 0.12 -0.55 7.97 7.82 2rnzA2 TRP 28 HA -0.04 0.06 0.69 -0.75 4.62 4.58 2rnzA2 TRP 28 HB2 -0.03 -0.01 0.18 -0.04 3.23 3.33 2rnzA2 TRP 28 HB3 -0.03 0.04 -0.03 -0.04 3.23 3.17 2rnzA2 TRP 28 HD1 -0.02 0.00 0.01 -0.04 7.22 7.18 2rnzA2 TRP 28 HE1 -0.01 0.01 -0.02 -0.04 10.20 10.13 2rnzA2 TRP 28 HE3 -0.03 0.18 0.06 -0.04 7.59 7.76 2rnzA2 TRP 28 HZ2 -0.01 -0.00 -0.04 -0.04 7.44 7.35 2rnzA2 TRP 28 HZ3 -0.02 -0.01 -0.20 -0.04 7.13 6.87 2rnzA2 TRP 28 HH2 -0.01 -0.01 -0.06 -0.04 7.19 7.07 2rnzA2 VAL 29 H 0.27 0.50 0.44 -0.55 8.24 8.89 2rnzA2 VAL 29 HA 0.08 0.09 0.86 -0.75 4.13 4.40 2rnzA2 VAL 29 HB 0.07 -0.09 -0.13 -0.04 2.12 1.92 2rnzA2 VAL 29 HG13 0.04 0.01 -0.18 -0.04 0.97 0.80 2rnzA2 VAL 29 HG23 -0.03 -0.01 -0.20 -0.04 0.95 0.66 2rnzA2 GLN 30 H 0.05 0.18 0.16 -0.55 8.47 8.32 2rnzA2 GLN 30 HA 0.03 0.10 0.85 -0.75 4.36 4.58 2rnzA2 GLN 30 HB2 -0.01 -0.02 0.06 -0.04 2.15 2.14 2rnzA2 GLN 30 HB3 0.00 -0.02 0.21 -0.04 2.02 2.17 2rnzA2 GLN 30 HG2 -0.02 0.13 -0.15 -0.04 2.40 2.32 2rnzA2 GLN 30 HG3 -0.04 0.01 0.03 -0.04 2.39 2.35 2rnzA2 GLN 30 HE21 -0.02 0.05 -0.04 -0.04 6.97 6.92 2rnzA2 GLN 30 HE22 -0.04 -0.04 -0.01 -0.04 7.69 7.56 2rnzA2 LYS 31 H 0.03 0.22 0.19 -0.55 8.42 8.31 2rnzA2 LYS 31 HA 0.02 0.11 0.49 -0.75 4.32 4.19 2rnzA2 LYS 31 HB2 0.04 -0.00 -0.20 -0.04 1.87 1.67 2rnzA2 LYS 31 HB3 0.02 -0.25 -0.08 -0.04 1.79 1.44 2rnzA2 LYS 31 HG2 0.03 -0.00 -0.05 -0.04 1.46 1.39 2rnzA2 LYS 31 HG3 0.02 -0.13 0.09 -0.04 1.46 1.40 2rnzA2 LYS 31 HD2 0.03 0.01 -0.04 -0.04 1.69 1.65 2rnzA2 LYS 31 HD3 0.03 0.09 -0.11 -0.04 1.68 1.65 2rnzA2 LYS 31 HE2 0.06 0.02 -0.12 -0.04 2.99 2.91 2rnzA2 LYS 31 HE3 0.05 -0.01 -0.17 -0.04 2.99 2.83 2rnzA2 ASN 32 H 0.01 0.09 0.14 -0.55 8.53 8.22 2rnzA2 ASN 32 HA -0.00 0.13 0.40 -0.75 4.76 4.53 2rnzA2 ASN 32 HB2 0.00 -0.11 0.18 -0.04 2.88 2.92 2rnzA2 ASN 32 HB3 -0.00 0.05 0.01 -0.04 2.79 2.81 2rnzA2 ASN 32 HD21 -0.01 0.02 0.04 -0.04 7.03 7.05 2rnzA2 ASN 32 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 2rnzA2 ASP 33 H 0.00 0.01 -0.05 -0.55 8.40 7.81 2rnzA2 ASP 33 HA -0.01 0.29 0.85 -0.75 4.63 5.01 2rnzA2 ASP 33 HB2 0.00 -0.06 0.04 -0.04 2.71 2.64 2rnzA2 ASP 33 HB3 -0.00 0.01 0.18 -0.04 2.70 2.85 2rnzA2 GLU 34 H 0.01 0.10 -0.37 -0.55 8.60 7.79 2rnzA2 GLU 34 HA 0.01 0.23 0.74 -0.75 4.29 4.52 2rnzA2 GLU 34 HB2 0.03 -0.11 -0.07 -0.04 2.09 1.89 2rnzA2 GLU 34 HB3 0.04 -0.02 0.06 -0.04 1.99 2.03 2rnzA2 GLU 34 HG2 0.02 -0.03 -0.37 -0.04 2.34 1.92 2rnzA2 GLU 34 HG3 0.03 -0.01 -0.05 -0.04 2.34 2.26 2rnzA2 GLU 35 H 0.04 0.21 0.13 -0.55 8.60 8.44 2rnzA2 GLU 35 HA 0.05 0.13 1.00 -0.75 4.29 4.72 2rnzA2 GLU 35 HB2 0.02 -0.04 0.10 -0.04 2.09 2.13 2rnzA2 GLU 35 HB3 0.03 0.04 0.02 -0.04 1.99 2.04 2rnzA2 GLU 35 HG2 -0.10 -0.01 -0.04 -0.04 2.34 2.15 2rnzA2 GLU 35 HG3 -0.03 0.17 -0.02 -0.04 2.34 2.42 2rnzA2 ARG 36 H 0.13 0.66 0.36 -0.55 8.46 9.06 2rnzA2 ARG 36 HA 0.13 0.18 0.95 -0.75 4.34 4.85 2rnzA2 ARG 36 HB2 0.08 -0.03 -0.03 -0.04 1.90 1.88 2rnzA2 ARG 36 HB3 0.03 0.02 0.00 -0.04 1.80 1.81 2rnzA2 ARG 36 HG2 0.13 -0.01 -0.02 -0.04 1.67 1.73 2rnzA2 ARG 36 HG3 0.11 0.00 0.13 -0.04 1.67 1.87 2rnzA2 ARG 36 HD2 0.10 0.20 -0.03 -0.04 3.22 3.44 2rnzA2 ARG 36 HD3 0.08 -0.17 -0.46 -0.04 3.22 2.63 2rnzA2 LEU 37 H -0.03 0.21 0.24 -0.55 8.37 8.24 2rnzA2 LEU 37 HA -0.12 0.10 1.05 -0.75 4.35 4.62 2rnzA2 LEU 37 HB2 -0.57 0.04 -0.09 -0.04 1.64 0.97 2rnzA2 LEU 37 HB3 -0.26 -0.04 0.08 -0.04 1.64 1.37 2rnzA2 LEU 37 HG -0.43 0.11 -0.12 -0.04 1.64 1.16 2rnzA2 LEU 37 HD13 -1.27 -0.00 -0.17 -0.04 0.93 -0.56 2rnzA2 LEU 37 HD23 -0.51 -0.01 -0.07 -0.04 0.89 0.26 2rnzA2 ALA 38 H -0.23 0.72 0.38 -0.55 8.40 8.73 2rnzA2 ALA 38 HA -0.34 0.17 0.96 -0.75 4.34 4.38 2rnzA2 ALA 38 HB3 -0.23 -0.02 -0.02 -0.04 1.41 1.11 2rnzA2 GLU 39 H -0.10 0.42 0.44 -0.55 8.60 8.82 2rnzA2 GLU 39 HA -0.06 0.31 1.14 -0.75 4.29 4.91 2rnzA2 GLU 39 HB2 -0.05 -0.06 -0.04 -0.04 2.09 1.90 2rnzA2 GLU 39 HB3 0.13 -0.05 -0.08 -0.04 1.99 1.94 2rnzA2 GLU 39 HG2 0.01 -0.00 -0.04 -0.04 2.34 2.26 2rnzA2 GLU 39 HG3 -0.04 -0.01 -0.19 -0.04 2.34 2.05 2rnzA2 ILE 40 H 0.01 0.57 0.26 -0.55 8.25 8.54 2rnzA2 ILE 40 HA 0.12 0.41 1.00 -0.75 4.18 4.95 2rnzA2 ILE 40 HB 0.04 -0.14 0.17 -0.04 1.89 1.92 2rnzA2 ILE 40 HG12 0.00 -0.00 -0.22 -0.04 1.49 1.23 2rnzA2 ILE 40 HG13 0.02 0.03 -0.13 -0.04 1.21 1.10 2rnzA2 ILE 40 HG23 0.14 0.00 -0.13 -0.04 0.93 0.90 2rnzA2 ILE 40 HD13 0.07 0.02 -0.19 -0.04 0.88 0.73 2rnzA2 LEU 41 H 0.13 0.62 0.32 -0.55 8.37 8.90 2rnzA2 LEU 41 HA -0.04 0.12 0.86 -0.75 4.35 4.52 2rnzA2 LEU 41 HB2 -0.30 0.01 0.01 -0.04 1.64 1.32 2rnzA2 LEU 41 HB3 -0.31 0.00 -0.02 -0.04 1.64 1.26 2rnzA2 LEU 41 HG -0.03 0.01 -0.29 -0.04 1.64 1.29 2rnzA2 LEU 41 HD13 -0.48 0.01 -0.12 -0.04 0.93 0.29 2rnzA2 LEU 41 HD23 -0.19 0.00 -0.09 -0.04 0.89 0.58 2rnzA2 SER 42 H 0.18 0.16 0.29 -0.55 8.46 8.54 2rnzA2 SER 42 HA 0.06 0.16 0.44 -0.75 4.49 4.39 2rnzA2 SER 42 HB2 0.15 -0.06 -0.19 -0.04 3.95 3.80 2rnzA2 SER 42 HB3 0.07 -0.01 0.02 -0.04 3.93 3.96 2rnzA2 ILE 43 H 0.04 0.27 0.12 -0.55 8.25 8.14 2rnzA2 ILE 43 HA 0.02 0.10 0.88 -0.75 4.18 4.43 2rnzA2 ILE 43 HB 0.04 -0.01 0.02 -0.04 1.89 1.89 2rnzA2 ILE 43 HG12 0.32 0.05 -0.12 -0.04 1.49 1.70 2rnzA2 ILE 43 HG13 0.14 -0.15 -0.53 -0.04 1.21 0.63 2rnzA2 ILE 43 HG23 -0.16 0.03 -0.05 -0.04 0.93 0.71 2rnzA2 ILE 43 HD13 0.23 0.02 -0.12 -0.04 0.88 0.97 2rnzA2 ASN 44 H -0.15 0.30 0.01 -0.55 8.53 8.14 2rnzA2 ASN 44 HA -0.10 0.18 0.88 -0.75 4.76 4.97 2rnzA2 ASN 44 HB2 -0.16 -0.01 0.08 -0.04 2.88 2.75 2rnzA2 ASN 44 HB3 -0.15 -0.10 0.03 -0.04 2.79 2.53 2rnzA2 ASN 44 HD21 -0.28 -0.05 -0.16 -0.04 7.03 6.50 2rnzA2 ASN 44 HD22 -0.33 0.06 -0.10 -0.04 7.74 7.33 2rnzA2 THR 45 H -0.07 0.24 0.12 -0.55 8.28 8.02 2rnzA2 THR 45 HA -0.08 0.22 0.90 -0.75 4.39 4.67 2rnzA2 THR 45 HB -0.03 0.05 0.18 -0.04 4.32 4.47 2rnzA2 THR 45 HG23 -0.04 0.03 -0.11 -0.04 1.22 1.06 2rnzA2 ARG 46 H -0.07 0.00 -0.34 -0.55 8.46 7.50 2rnzA2 ARG 46 HA -0.04 0.21 0.76 -0.75 4.34 4.52 2rnzA2 ARG 46 HB2 -0.07 -0.06 0.02 -0.04 1.90 1.75 2rnzA2 ARG 46 HB3 -0.06 -0.01 -0.02 -0.04 1.80 1.67 2rnzA2 ARG 46 HG2 -0.03 0.02 -0.01 -0.04 1.67 1.62 2rnzA2 ARG 46 HG3 -0.04 0.03 0.07 -0.04 1.67 1.70 2rnzA2 ARG 46 HD2 -0.07 -0.03 -0.03 -0.04 3.22 3.06 2rnzA2 ARG 46 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.14 2rnzA2 LYS 47 H -0.04 -0.07 -0.03 -0.55 8.42 7.73 2rnzA2 LYS 47 HA 0.00 0.22 0.82 -0.75 4.32 4.60 2rnzA2 LYS 47 HB2 0.01 -0.13 0.02 -0.04 1.87 1.74 2rnzA2 LYS 47 HB3 0.02 0.19 -0.03 -0.04 1.79 1.92 2rnzA2 LYS 47 HG2 0.02 -0.05 -0.17 -0.04 1.46 1.22 2rnzA2 LYS 47 HG3 0.06 -0.01 -0.04 -0.04 1.46 1.43 2rnzA2 LYS 47 HD2 0.02 -0.04 0.11 -0.04 1.69 1.73 2rnzA2 LYS 47 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 2rnzA2 LYS 47 HE2 0.04 0.03 -0.01 -0.04 2.99 3.00 2rnzA2 LYS 47 HE3 0.02 0.03 0.02 -0.04 2.99 3.03 2rnzA2 ALA 48 H 0.01 0.17 0.03 -0.55 8.40 8.07 2rnzA2 ALA 48 HA 0.01 0.01 0.71 -0.75 4.34 4.32 2rnzA2 ALA 48 HB3 0.01 0.01 -0.04 -0.04 1.41 1.35 2rnzA2 PRO 49 HA 0.03 0.09 0.38 -0.51 4.44 4.42 2rnzA2 PRO 49 HB2 0.10 0.12 0.09 -0.04 2.28 2.55 2rnzA2 PRO 49 HB3 0.07 0.03 0.17 -0.04 2.02 2.25 2rnzA2 PRO 49 HG2 0.08 -0.06 0.08 -0.04 2.03 2.09 2rnzA2 PRO 49 HG3 0.07 0.03 0.17 -0.04 2.03 2.27 2rnzA2 PRO 49 HD2 0.04 0.09 0.37 -0.04 3.68 4.13 2rnzA2 PRO 49 HD3 0.04 0.08 0.32 -0.04 3.65 4.04 2rnzA2 PRO 50 HA -0.10 0.01 0.48 -0.51 4.44 4.32 2rnzA2 PRO 50 HB2 -0.34 0.14 0.11 -0.04 2.28 2.14 2rnzA2 PRO 50 HB3 -0.11 -0.03 0.26 -0.04 2.02 2.10 2rnzA2 PRO 50 HG2 -0.10 -0.00 0.04 -0.04 2.03 1.93 2rnzA2 PRO 50 HG3 -0.02 -0.00 0.09 -0.04 2.03 2.06 2rnzA2 PRO 50 HD2 0.06 0.05 0.23 -0.04 3.68 3.98 2rnzA2 PRO 50 HD3 0.00 0.15 0.23 -0.04 3.65 3.99 2rnzA2 LYS 51 H -0.23 0.34 0.34 -0.55 8.42 8.32 2rnzA2 LYS 51 HA -0.16 0.14 0.86 -0.75 4.32 4.41 2rnzA2 LYS 51 HB2 0.02 -0.11 0.10 -0.04 1.87 1.84 2rnzA2 LYS 51 HB3 0.28 0.05 0.04 -0.04 1.79 2.12 2rnzA2 LYS 51 HG2 0.51 0.02 -0.12 -0.04 1.46 1.83 2rnzA2 LYS 51 HG3 0.12 0.03 -0.15 -0.04 1.46 1.42 2rnzA2 LYS 51 HD2 0.14 0.06 -0.07 -0.04 1.69 1.78 2rnzA2 LYS 51 HD3 0.01 -0.07 -0.00 -0.04 1.68 1.57 2rnzA2 LYS 51 HE2 -0.04 -0.14 -0.01 -0.04 2.99 2.76 2rnzA2 LYS 51 HE3 0.09 0.02 -0.03 -0.04 2.99 3.02 2rnzA2 PHE 52 H 0.19 0.79 0.36 -0.55 8.34 9.13 2rnzA2 PHE 52 HA 0.12 0.12 0.93 -0.75 4.62 5.03 2rnzA2 PHE 52 HB2 0.09 -0.02 -0.05 -0.04 3.15 3.13 2rnzA2 PHE 52 HB3 0.09 0.03 -0.00 -0.04 3.06 3.14 2rnzA2 PHE 52 HD2 0.07 -0.02 -0.13 -0.04 7.28 7.16 2rnzA2 PHE 52 HE2 0.05 -0.06 -0.05 -0.04 7.38 7.27 2rnzA2 PHE 52 HZ 0.04 -0.04 -0.07 -0.04 7.32 7.21 2rnzA2 TYR 53 H 0.33 0.76 0.35 -0.55 8.29 9.18 2rnzA2 TYR 53 HA 0.28 0.07 0.84 -0.75 4.56 4.99 2rnzA2 TYR 53 HB2 0.10 0.01 0.07 -0.04 3.06 3.19 2rnzA2 TYR 53 HB3 0.11 -0.34 0.25 -0.04 2.98 2.96 2rnzA2 TYR 53 HD2 0.09 0.13 -0.16 -0.04 7.15 7.17 2rnzA2 TYR 53 HE2 0.08 0.04 -0.31 -0.04 6.85 6.62 2rnzA2 VAL 54 H 0.34 0.40 0.55 -0.55 8.24 8.98 2rnzA2 VAL 54 HA 0.18 0.33 0.90 -0.75 4.13 4.79 2rnzA2 VAL 54 HB 0.08 -0.05 -0.00 -0.04 2.12 2.10 2rnzA2 VAL 54 HG13 0.11 -0.00 -0.13 -0.04 0.97 0.91 2rnzA2 VAL 54 HG23 0.19 -0.04 0.02 -0.04 0.95 1.07 2rnzA2 HIS 55 H 0.12 0.36 0.41 -0.55 8.41 8.75 2rnzA2 HIS 55 HA 0.19 0.14 0.92 -0.75 4.63 5.13 2rnzA2 HIS 55 HB2 0.02 0.05 -0.19 -0.04 3.26 3.11 2rnzA2 HIS 55 HB3 0.01 -0.04 -0.06 -0.04 3.20 3.07 2rnzA2 HIS 55 HD2 -0.01 -0.02 -0.19 -0.04 6.97 6.70 2rnzA2 HIS 55 HE1 0.06 0.04 -0.15 -0.04 7.75 7.66 2rnzA2 TYR 56 H 0.20 0.22 0.02 -0.55 8.29 8.19 2rnzA2 TYR 56 HA -0.14 0.15 0.92 -0.75 4.56 4.74 2rnzA2 TYR 56 HB2 0.04 0.08 0.06 -0.04 3.06 3.19 2rnzA2 TYR 56 HB3 0.10 -0.23 0.06 -0.04 2.98 2.87 2rnzA2 TYR 56 HD2 0.11 -0.06 -0.13 -0.04 7.15 7.04 2rnzA2 TYR 56 HE2 -0.02 0.03 -0.07 -0.04 6.85 6.75 2rnzA2 VAL 57 H -0.25 0.22 0.13 -0.55 8.24 7.79 2rnzA2 VAL 57 HA -0.22 0.10 0.33 -0.75 4.13 3.59 2rnzA2 VAL 57 HB -0.06 0.04 0.03 -0.04 2.12 2.09 2rnzA2 VAL 57 HG13 -0.13 0.01 -0.04 -0.04 0.97 0.77 2rnzA2 VAL 57 HG23 -0.09 -0.04 -0.03 -0.04 0.95 0.74 2rnzA2 ASN 58 H 0.03 -0.09 -0.24 -0.55 8.53 7.69 2rnzA2 ASN 58 HA -0.02 0.15 0.63 -0.75 4.76 4.76 2rnzA2 ASN 58 HB2 0.15 -0.11 0.13 -0.04 2.88 3.01 2rnzA2 ASN 58 HB3 -0.08 0.03 -0.00 -0.04 2.79 2.69 2rnzA2 ASN 58 HD21 -0.03 0.01 0.01 -0.04 7.03 6.97 2rnzA2 ASN 58 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.70 2rnzA2 TYR 59 H 0.35 -0.11 -0.04 -0.55 8.29 7.94 2rnzA2 TYR 59 HA 0.01 0.09 0.45 -0.75 4.56 4.35 2rnzA2 TYR 59 HB2 -0.02 -0.04 0.10 -0.04 3.06 3.06 2rnzA2 TYR 59 HB3 -0.07 -0.10 0.17 -0.04 2.98 2.94 2rnzA2 TYR 59 HD2 0.06 -0.06 0.05 -0.04 7.15 7.17 2rnzA2 TYR 59 HE2 0.01 0.01 0.00 -0.04 6.85 6.84 2rnzA2 ASN 60 H 0.20 0.02 0.15 -0.55 8.53 8.35 2rnzA2 ASN 60 HA 0.11 0.32 0.67 -0.75 4.76 5.10 2rnzA2 ASN 60 HB2 0.08 -0.12 0.12 -0.04 2.88 2.91 2rnzA2 ASN 60 HB3 0.07 -0.01 0.21 -0.04 2.79 3.03 2rnzA2 ASN 60 HD21 0.11 -0.07 0.10 -0.04 7.03 7.13 2rnzA2 ASN 60 HD22 0.05 0.08 0.04 -0.04 7.74 7.86 2rnzA2 LYS 61 H 0.10 0.21 0.18 -0.55 8.42 8.35 2rnzA2 LYS 61 HA 0.18 0.10 0.49 -0.75 4.32 4.34 2rnzA2 LYS 61 HB2 0.06 -0.02 0.14 -0.04 1.87 2.02 2rnzA2 LYS 61 HB3 0.07 0.09 0.05 -0.04 1.79 1.95 2rnzA2 LYS 61 HG2 0.01 0.04 0.04 -0.04 1.46 1.51 2rnzA2 LYS 61 HG3 0.05 0.01 0.06 -0.04 1.46 1.54 2rnzA2 LYS 61 HD2 0.04 0.06 0.01 -0.04 1.69 1.76 2rnzA2 LYS 61 HD3 0.10 -0.10 0.09 -0.04 1.68 1.72 2rnzA2 LYS 61 HE2 0.04 0.01 0.05 -0.04 2.99 3.04 2rnzA2 LYS 61 HE3 0.03 -0.01 0.05 -0.04 2.99 3.02 2rnzA2 ARG 62 H 0.07 -0.00 -0.29 -0.55 8.46 7.69 2rnzA2 ARG 62 HA 0.04 0.11 0.31 -0.75 4.34 4.05 2rnzA2 ARG 62 HB2 0.01 0.06 0.03 -0.04 1.90 1.97 2rnzA2 ARG 62 HB3 0.04 -0.01 0.08 -0.04 1.80 1.86 2rnzA2 ARG 62 HG2 0.06 -0.17 -0.04 -0.04 1.67 1.48 2rnzA2 ARG 62 HG3 -0.01 0.10 -0.23 -0.04 1.67 1.48 2rnzA2 ARG 62 HD2 0.05 0.01 -0.02 -0.04 3.22 3.22 2rnzA2 ARG 62 HD3 0.02 0.05 -0.03 -0.04 3.22 3.22 2rnzA2 LEU 63 H 0.03 0.18 -0.56 -0.55 8.37 7.47 2rnzA2 LEU 63 HA -0.11 0.16 0.64 -0.75 4.35 4.29 2rnzA2 LEU 63 HB2 -0.20 0.04 0.05 -0.04 1.64 1.49 2rnzA2 LEU 63 HB3 -0.58 -0.03 -0.07 -0.04 1.64 0.92 2rnzA2 LEU 63 HG -0.32 -0.04 -0.09 -0.04 1.64 1.16 2rnzA2 LEU 63 HD13 -1.26 -0.01 -0.00 -0.04 0.93 -0.39 2rnzA2 LEU 63 HD23 -0.37 0.01 0.00 -0.04 0.89 0.50 2rnzA2 ASP 64 H 0.15 0.03 -0.15 -0.55 8.40 7.88 2rnzA2 ASP 64 HA 0.35 -0.02 0.51 -0.75 4.63 4.71 2rnzA2 ASP 64 HB2 0.37 -0.13 0.20 -0.04 2.71 3.11 2rnzA2 ASP 64 HB3 0.20 0.14 0.30 -0.04 2.70 3.29 2rnzA2 GLU 65 H 0.30 0.21 0.39 -0.55 8.60 8.96 2rnzA2 GLU 65 HA 0.22 0.15 0.81 -0.75 4.29 4.71 2rnzA2 GLU 65 HB2 -0.13 -0.12 0.17 -0.04 2.09 1.96 2rnzA2 GLU 65 HB3 0.03 0.12 -0.15 -0.04 1.99 1.95 2rnzA2 GLU 65 HG2 0.05 0.25 0.05 -0.04 2.34 2.65 2rnzA2 GLU 65 HG3 0.02 -0.11 -0.22 -0.04 2.34 2.00 2rnzA2 TRP 66 H -0.28 0.21 0.20 -0.55 7.97 7.55 2rnzA2 TRP 66 HA -0.16 0.08 1.24 -0.75 4.62 5.02 2rnzA2 TRP 66 HB2 -0.25 0.00 -0.10 -0.04 3.23 2.84 2rnzA2 TRP 66 HB3 -1.01 -0.02 -0.07 -0.04 3.23 2.09 2rnzA2 TRP 66 HD1 -0.40 0.01 0.06 -0.04 7.22 6.85 2rnzA2 TRP 66 HE1 -0.10 0.03 0.03 -0.04 10.20 10.12 2rnzA2 TRP 66 HE3 -0.10 -0.01 -0.20 -0.04 7.59 7.24 2rnzA2 TRP 66 HZ2 -0.05 0.02 0.00 -0.04 7.44 7.37 2rnzA2 TRP 66 HZ3 -0.06 -0.01 -0.07 -0.04 7.13 6.95 2rnzA2 TRP 66 HH2 -0.04 0.02 -0.02 -0.04 7.19 7.10 2rnzA2 ILE 67 H 0.15 0.60 0.40 -0.55 8.25 8.86 2rnzA2 ILE 67 HA -0.21 0.19 0.90 -0.75 4.18 4.30 2rnzA2 ILE 67 HB -0.01 -0.12 0.18 -0.04 1.89 1.90 2rnzA2 ILE 67 HG12 0.08 -0.04 -0.01 -0.04 1.49 1.48 2rnzA2 ILE 67 HG13 0.12 0.07 -0.13 -0.04 1.21 1.23 2rnzA2 ILE 67 HG23 -0.12 0.02 -0.14 -0.04 0.93 0.65 2rnzA2 ILE 67 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.76 2rnzA2 THR 68 H 0.02 0.11 0.18 -0.55 8.28 8.04 2rnzA2 THR 68 HA 0.22 0.24 0.91 -0.75 4.39 5.00 2rnzA2 THR 68 HB 0.11 0.03 0.20 -0.04 4.32 4.62 2rnzA2 THR 68 HG23 0.05 0.03 -0.08 -0.04 1.22 1.19 2rnzA2 THR 69 H 0.26 0.31 0.19 -0.55 8.28 8.48 2rnzA2 THR 69 HA 0.07 0.11 0.50 -0.75 4.39 4.32 2rnzA2 THR 69 HB 0.28 0.03 0.14 -0.04 4.32 4.73 2rnzA2 THR 69 HG23 0.12 0.02 0.01 -0.04 1.22 1.32 2rnzA2 ASP 70 H 0.08 -0.00 -0.35 -0.55 8.40 7.58 2rnzA2 ASP 70 HA 0.03 0.10 0.30 -0.75 4.63 4.31 2rnzA2 ASP 70 HB2 0.03 -0.02 0.08 -0.04 2.71 2.76 2rnzA2 ASP 70 HB3 0.01 -0.02 -0.06 -0.04 2.70 2.60 2rnzA2 ARG 71 H 0.04 0.17 -0.52 -0.55 8.46 7.60 2rnzA2 ARG 71 HA 0.01 0.20 0.79 -0.75 4.34 4.59 2rnzA2 ARG 71 HB2 0.03 0.03 -0.02 -0.04 1.90 1.90 2rnzA2 ARG 71 HB3 0.02 -0.02 -0.02 -0.04 1.80 1.74 2rnzA2 ARG 71 HG2 0.00 -0.11 -0.21 -0.04 1.67 1.31 2rnzA2 ARG 71 HG3 -0.01 -0.02 -0.05 -0.04 1.67 1.55 2rnzA2 ARG 71 HD2 -0.01 -0.02 -0.06 -0.04 3.22 3.09 2rnzA2 ARG 71 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.15 2rnzA2 ILE 72 H 0.03 0.06 -0.11 -0.55 8.25 7.67 2rnzA2 ILE 72 HA -0.01 0.09 0.76 -0.75 4.18 4.28 2rnzA2 ILE 72 HB -0.10 -0.04 0.03 -0.04 1.89 1.74 2rnzA2 ILE 72 HG12 -0.00 0.01 -0.21 -0.04 1.49 1.24 2rnzA2 ILE 72 HG13 0.04 -0.06 -0.22 -0.04 1.21 0.93 2rnzA2 ILE 72 HG23 -0.15 0.01 -0.27 -0.04 0.93 0.47 2rnzA2 ILE 72 HD13 0.07 -0.01 -0.22 -0.04 0.88 0.68 2rnzA2 ASN 73 H 0.00 0.19 0.14 -0.55 8.53 8.31 2rnzA2 ASN 73 HA -0.02 0.16 0.62 -0.75 4.76 4.77 2rnzA2 ASN 73 HB2 0.00 0.06 0.12 -0.04 2.88 3.02 2rnzA2 ASN 73 HB3 0.01 0.00 0.26 -0.04 2.79 3.02 2rnzA2 ASN 73 HD21 -0.03 -0.01 0.02 -0.04 7.03 6.97 2rnzA2 ASN 73 HD22 -0.05 0.02 -0.02 -0.04 7.74 7.65 2rnzA2 LEU 74 H -0.04 0.36 0.09 -0.55 8.37 8.23 2rnzA2 LEU 74 HA -0.04 0.10 0.61 -0.75 4.35 4.27 2rnzA2 LEU 74 HB2 -0.18 0.02 -0.04 -0.04 1.64 1.40 2rnzA2 LEU 74 HB3 -0.05 0.05 0.16 -0.04 1.64 1.77 2rnzA2 LEU 74 HG -0.02 -0.07 -0.14 -0.04 1.64 1.38 2rnzA2 LEU 74 HD13 -0.12 0.01 -0.15 -0.04 0.93 0.64 2rnzA2 LEU 74 HD23 -0.01 0.05 -0.30 -0.04 0.89 0.58 2rnzA2 ASP 75 H -0.02 0.45 -0.26 -0.55 8.40 8.03 2rnzA2 ASP 75 HA -0.03 0.12 0.89 -0.75 4.63 4.85 2rnzA2 ASP 75 HB2 -0.08 -0.02 -0.15 -0.04 2.71 2.41 2rnzA2 ASP 75 HB3 -0.10 0.03 0.06 -0.04 2.70 2.65 2rnzA2 LYS 76 H 0.02 0.03 -0.16 -0.55 8.42 7.76 2rnzA2 LYS 76 HA 0.03 0.10 0.46 -0.75 4.32 4.16 2rnzA2 LYS 76 HB2 0.06 -0.04 0.10 -0.04 1.87 1.94 2rnzA2 LYS 76 HB3 0.07 0.10 -0.02 -0.04 1.79 1.89 2rnzA2 LYS 76 HG2 0.09 0.04 0.15 -0.04 1.46 1.70 2rnzA2 LYS 76 HG3 0.11 0.01 0.11 -0.04 1.46 1.65 2rnzA2 LYS 76 HD2 0.08 0.02 0.06 -0.04 1.69 1.81 2rnzA2 LYS 76 HD3 0.14 0.02 0.07 -0.04 1.68 1.87 2rnzA2 LYS 76 HE2 0.36 0.00 0.06 -0.04 2.99 3.38 2rnzA2 LYS 76 HE3 0.14 0.00 0.09 -0.04 2.99 3.18 2rnzA2 GLU 77 H 0.07 0.14 0.17 -0.55 8.60 8.44 2rnzA2 GLU 77 HA 0.12 0.22 0.89 -0.75 4.29 4.77 2rnzA2 GLU 77 HB2 0.08 0.05 0.08 -0.04 2.09 2.26 2rnzA2 GLU 77 HB3 0.08 0.03 -0.06 -0.04 1.99 2.00 2rnzA2 GLU 77 HG2 0.06 -0.08 0.07 -0.04 2.34 2.36 2rnzA2 GLU 77 HG3 0.06 0.02 -0.23 -0.04 2.34 2.15 2rnzA2 VAL 78 H 0.07 0.23 0.16 -0.55 8.24 8.15 2rnzA2 VAL 78 HA 0.11 0.19 0.92 -0.75 4.13 4.59 2rnzA2 VAL 78 HB 0.33 0.00 -0.01 -0.04 2.12 2.39 2rnzA2 VAL 78 HG13 0.10 0.00 -0.22 -0.04 0.97 0.81 2rnzA2 VAL 78 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.81 2rnzA2 LEU 79 H 0.12 0.17 0.09 -0.55 8.37 8.21 2rnzA2 LEU 79 HA 0.09 0.15 0.78 -0.75 4.35 4.62 2rnzA2 LEU 79 HB2 0.03 -0.01 0.21 -0.04 1.64 1.82 2rnzA2 LEU 79 HB3 0.02 0.03 0.09 -0.04 1.64 1.74 2rnzA2 LEU 79 HG 0.05 -0.02 -0.11 -0.04 1.64 1.52 2rnzA2 LEU 79 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 2rnzA2 LEU 79 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 2rnzA2 TYR 80 H 0.20 0.29 0.00 -0.55 8.29 8.23 2rnzA2 TYR 80 HA -0.00 0.23 0.89 -0.75 4.56 4.92 2rnzA2 TYR 80 HB2 -0.01 0.02 0.09 -0.04 3.06 3.11 2rnzA2 TYR 80 HB3 -0.01 0.01 0.07 -0.04 2.98 3.01 2rnzA2 TYR 80 HD2 -0.00 -0.08 -0.30 -0.04 7.15 6.73 2rnzA2 TYR 80 HE2 0.00 -0.02 -0.07 -0.04 6.85 6.72 2rnzA2 PRO 81 HA 0.03 0.06 0.40 -0.51 4.44 4.42 2rnzA2 PRO 81 HB2 -0.00 0.01 0.18 -0.04 2.28 2.42 2rnzA2 PRO 81 HB3 0.00 0.00 0.07 -0.04 2.02 2.05 2rnzA2 PRO 81 HG2 -0.04 0.02 0.11 -0.04 2.03 2.07 2rnzA2 PRO 81 HG3 -0.03 0.02 0.06 -0.04 2.03 2.03 2rnzA2 PRO 81 HD2 -0.13 0.13 0.18 -0.04 3.68 3.82 2rnzA2 PRO 81 HD3 -0.03 0.12 -0.29 -0.04 3.65 3.41 2rnzA2 LYS 82 H 0.05 0.55 0.37 -0.55 8.42 8.84 2rnzA2 LYS 82 HA 0.02 0.05 0.68 -0.75 4.32 4.31 2rnzA2 LYS 82 HB2 0.08 0.01 -0.13 -0.04 1.87 1.80 2rnzA2 LYS 82 HB3 0.04 0.07 0.01 -0.04 1.79 1.87 2rnzA2 LYS 82 HG2 0.02 0.09 0.09 -0.04 1.46 1.62 2rnzA2 LYS 82 HG3 0.03 -0.06 -0.42 -0.04 1.46 0.97 2rnzA2 LYS 82 HD2 0.07 -0.01 -0.06 -0.04 1.69 1.65 2rnzA2 LYS 82 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 2rnzA2 LYS 82 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2rnzA2 LYS 82 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2rnzA2 LEU 83 H 0.02 0.07 0.14 -0.55 8.37 8.05 2rnzA2 LEU 83 HA 0.01 0.13 0.55 -0.75 4.35 4.29 2rnzA2 LEU 83 HB2 0.01 -0.02 0.12 -0.04 1.64 1.71 2rnzA2 LEU 83 HB3 0.01 -0.01 0.00 -0.04 1.64 1.60 2rnzA2 LEU 83 HG 0.01 0.00 0.01 -0.04 1.64 1.63 2rnzA2 LEU 83 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 2rnzA2 LEU 83 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 2rnzA2 LYS 84 H 0.01 0.17 0.10 -0.55 8.42 8.15 2rnzA2 LYS 84 HA -0.00 -0.01 0.46 -0.75 4.32 4.01 2rnzA2 LYS 84 HB2 -0.02 0.19 -0.37 -0.04 1.87 1.63 2rnzA2 LYS 84 HB3 -0.06 -0.02 -0.02 -0.04 1.79 1.66 2rnzA2 LYS 84 HG2 -0.02 -0.05 0.12 -0.04 1.46 1.47 2rnzA2 LYS 84 HG3 -0.04 -0.01 0.00 -0.04 1.46 1.37 2rnzA2 LYS 84 HD2 -0.03 0.02 -0.44 -0.04 1.69 1.20 2rnzA2 LYS 84 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.58 2rnzA2 LYS 84 HE2 -0.07 -0.02 -0.09 -0.04 2.99 2.76 2rnzA2 LYS 84 HE3 -0.07 -0.00 -0.05 -0.04 2.99 2.83 2rnzA2 ALA 85 H 0.00 0.14 0.13 -0.55 8.40 8.13 2rnzA2 ALA 85 HA 0.07 0.25 0.90 -0.75 4.34 4.80 2rnzA2 ALA 85 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 2rnzA2 THR 86 H 0.02 0.20 0.05 -0.55 8.28 8.00 2rnzA2 THR 86 HA -0.03 0.03 0.47 -0.75 4.39 4.10 2rnzA2 THR 86 HB -0.07 0.18 -0.08 -0.04 4.32 4.30 2rnzA2 THR 86 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 2rnzA2 ASP 87 H -0.03 0.18 0.04 -0.55 8.40 8.05 2rnzA2 ASP 87 HA -0.02 0.22 0.95 -0.75 4.63 5.03 2rnzA2 ASP 87 HB2 -0.02 -0.01 0.18 -0.04 2.71 2.82 2rnzA2 ASP 87 HB3 -0.01 0.02 0.05 -0.04 2.70 2.71 2rnzA2 GLU 88 H -0.02 0.35 0.05 -0.55 8.60 8.44 2rnzA2 GLU 88 HA -0.02 0.11 0.91 -0.75 4.29 4.54 2rnzA2 GLU 88 HB2 -0.06 -0.01 -0.18 -0.04 2.09 1.80 2rnzA2 GLU 88 HB3 -0.02 0.08 0.02 -0.04 1.99 2.03 2rnzA2 GLU 88 HG2 -0.04 0.02 -0.05 -0.04 2.34 2.23 2rnzA2 GLU 88 HG3 -0.01 0.01 -0.16 -0.04 2.34 2.14 2rnzA2 ASP 89 H -0.00 0.13 0.05 -0.55 8.40 8.02 2rnzA2 ASP 89 HA 0.02 0.28 0.75 -0.75 4.63 4.92 2rnzA2 ASP 89 HB2 0.00 -0.00 0.01 -0.04 2.71 2.68 2rnzA2 ASP 89 HB3 0.01 0.02 0.06 -0.04 2.70 2.75