============================================================================= 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. TRP 5 1.040 59.447 29.943 60.259 -99.200 -91.000 TRP6 5 1.020 58.243 28.077 59.451 -99.200 -91.000 TYR 6 0.840 60.457 35.239 66.394 -99.200 -91.000 HIS 15 0.900 49.991 26.203 67.676 -99.200 -91.000 TRP 29 1.040 53.289 38.388 63.066 -99.200 -91.000 TRP6 29 1.020 51.560 36.960 63.827 -99.200 -91.000 PHE 38 1.000 47.768 39.448 65.324 -99.200 -91.000 HIS 41 0.900 47.485 46.982 67.241 -99.200 -91.000 HIS 42 0.900 44.489 41.040 66.997 -99.200 -91.000 HIS 44 0.900 41.201 41.119 77.880 -99.200 -91.000 TYR 60 0.840 53.034 26.994 63.413 -99.200 -91.000 TYR 74 0.840 46.712 40.911 59.649 -99.200 -91.000 HIS 79 0.900 53.404 47.458 53.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z0rH1 LEU 5 HA 0.11 -0.04 0.06 -0.75 4.35 3.73 2z0rH1 LEU 5 HB2 -0.03 -0.02 -0.01 -0.04 1.64 1.54 2z0rH1 LEU 5 HB3 0.06 0.02 -0.06 -0.04 1.64 1.62 2z0rH1 LEU 5 HG -0.09 0.04 0.02 -0.04 1.64 1.57 2z0rH1 LEU 5 HD13 -0.40 -0.01 -0.11 -0.04 0.93 0.37 2z0rH1 LEU 5 HD23 -0.21 0.00 -0.08 -0.04 0.89 0.56 2z0rH1 SER 6 H 0.13 0.13 0.09 -0.55 8.46 8.26 2z0rH1 SER 6 HA 0.18 0.25 0.84 -0.75 4.49 5.01 2z0rH1 SER 6 HB2 0.05 -0.03 0.10 -0.04 3.95 4.04 2z0rH1 SER 6 HB3 0.08 0.03 0.02 -0.04 3.93 4.02 2z0rH1 GLY 7 H 0.17 0.01 -0.10 -0.55 8.43 7.96 2z0rH1 GLY 7 HA2 0.03 0.14 0.65 -0.51 4.01 4.31 2z0rH1 GLY 7 HA3 0.09 -0.04 0.34 -0.51 4.01 3.89 2z0rH1 THR 8 H 0.05 0.02 0.10 -0.55 8.28 7.90 2z0rH1 THR 8 HA -0.16 0.19 0.39 -0.75 4.39 4.05 2z0rH1 THR 8 HB -0.03 -0.04 0.03 -0.04 4.32 4.23 2z0rH1 THR 8 HG23 -0.56 -0.01 -0.41 -0.04 1.22 0.20 2z0rH1 TRP 9 H -0.13 0.37 0.22 -0.55 7.97 7.89 2z0rH1 TRP 9 HA -0.09 0.24 0.76 -0.75 4.62 4.78 2z0rH1 TRP 9 HB2 -0.19 -0.08 0.10 -0.04 3.23 3.01 2z0rH1 TRP 9 HB3 -0.16 -0.02 -0.02 -0.04 3.23 2.99 2z0rH1 TRP 9 HD1 -0.05 0.02 -0.58 -0.04 7.22 6.58 2z0rH1 TRP 9 HE1 -0.02 0.48 -0.13 -0.04 10.20 10.50 2z0rH1 TRP 9 HE3 -0.09 -0.05 -0.06 -0.04 7.59 7.35 2z0rH1 TRP 9 HZ2 -0.00 0.10 -0.08 -0.04 7.44 7.42 2z0rH1 TRP 9 HZ3 0.16 -0.02 -0.09 -0.04 7.13 7.13 2z0rH1 TRP 9 HH2 0.03 -0.03 -0.16 -0.04 7.19 6.98 2z0rH1 TYR 10 H 0.27 0.49 0.31 -0.55 8.29 8.81 2z0rH1 TYR 10 HA 0.09 0.38 1.08 -0.75 4.56 5.35 2z0rH1 TYR 10 HB2 0.21 -0.08 0.02 -0.04 3.06 3.17 2z0rH1 TYR 10 HB3 0.08 -0.00 -0.03 -0.04 2.98 2.98 2z0rH1 TYR 10 HD2 0.10 0.14 -0.39 -0.04 7.15 6.96 2z0rH1 TYR 10 HE2 0.07 0.15 -0.24 -0.04 6.85 6.78 2z0rH1 VAL 11 H 0.11 0.49 0.35 -0.55 8.24 8.64 2z0rH1 VAL 11 HA 0.30 0.21 1.00 -0.75 4.13 4.88 2z0rH1 VAL 11 HB -0.03 0.06 0.20 -0.04 2.12 2.32 2z0rH1 VAL 11 HG13 -0.61 0.01 -0.19 -0.04 0.97 0.15 2z0rH1 VAL 11 HG23 -0.07 0.01 -0.17 -0.04 0.95 0.67 2z0rH1 LEU 12 H 0.23 0.16 0.27 -0.55 8.37 8.47 2z0rH1 LEU 12 HA 0.10 0.43 0.94 -0.75 4.35 5.07 2z0rH1 LEU 12 HB2 0.20 -0.09 0.08 -0.04 1.64 1.79 2z0rH1 LEU 12 HB3 0.13 0.12 -0.05 -0.04 1.64 1.80 2z0rH1 LEU 12 HG -0.00 -0.12 -0.11 -0.04 1.64 1.37 2z0rH1 LEU 12 HD13 0.27 0.00 -0.08 -0.04 0.93 1.08 2z0rH1 LEU 12 HD23 -0.05 0.03 -0.20 -0.04 0.89 0.64 2z0rH1 GLU 13 H 0.12 0.72 0.27 -0.55 8.60 9.16 2z0rH1 GLU 13 HA 0.17 0.05 0.58 -0.75 4.29 4.33 2z0rH1 GLU 13 HB2 0.09 0.10 0.00 -0.04 2.09 2.24 2z0rH1 GLU 13 HB3 0.45 -0.03 -0.25 -0.04 1.99 2.12 2z0rH1 GLU 13 HG2 0.13 -0.04 -0.14 -0.04 2.34 2.26 2z0rH1 GLU 13 HG3 0.08 0.17 -0.25 -0.04 2.34 2.30 2z0rH1 GLY 14 H 0.05 0.37 0.20 -0.55 8.43 8.50 2z0rH1 GLY 14 HA2 0.04 0.17 1.03 -0.51 4.01 4.73 2z0rH1 GLY 14 HA3 0.04 0.04 0.52 -0.51 4.01 4.10 2z0rH1 ASP 15 H 0.02 0.08 0.17 -0.55 8.40 8.12 2z0rH1 ASP 15 HA 0.01 0.03 0.37 -0.75 4.63 4.29 2z0rH1 ASP 15 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 2z0rH1 ASP 15 HB3 0.01 0.03 0.05 -0.04 2.70 2.74 2z0rH1 PRO 16 HA -0.01 -0.03 0.41 -0.51 4.44 4.30 2z0rH1 PRO 16 HB2 -0.00 0.00 0.13 -0.04 2.28 2.37 2z0rH1 PRO 16 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2z0rH1 PRO 16 HG2 0.01 0.00 0.09 -0.04 2.03 2.09 2z0rH1 PRO 16 HG3 0.01 0.04 0.12 -0.04 2.03 2.15 2z0rH1 PRO 16 HD2 0.01 0.06 0.17 -0.04 3.68 3.87 2z0rH1 PRO 16 HD3 0.01 0.13 0.21 -0.04 3.65 3.95 2z0rH1 GLY 17 H -0.07 0.12 0.08 -0.55 8.43 8.01 2z0rH1 GLY 17 HA2 -0.11 -0.04 0.33 -0.51 4.01 3.69 2z0rH1 GLY 17 HA3 -0.06 0.17 0.84 -0.51 4.01 4.46 2z0rH1 GLU 18 H -0.08 0.50 -0.09 -0.55 8.60 8.39 2z0rH1 GLU 18 HA -0.09 0.17 1.07 -0.75 4.29 4.69 2z0rH1 GLU 18 HB2 0.01 0.07 0.05 -0.04 2.09 2.18 2z0rH1 GLU 18 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.90 2z0rH1 GLU 18 HG2 -0.01 0.37 -0.05 -0.04 2.34 2.60 2z0rH1 GLU 18 HG3 0.02 -0.15 0.09 -0.04 2.34 2.26 2z0rH1 HIS 19 H 0.02 0.16 0.15 -0.55 8.41 8.20 2z0rH1 HIS 19 HA 0.11 0.26 0.93 -0.75 4.63 5.19 2z0rH1 HIS 19 HB2 0.08 0.02 0.03 -0.04 3.26 3.35 2z0rH1 HIS 19 HB3 0.16 -0.10 0.24 -0.04 3.20 3.46 2z0rH1 HIS 19 HD2 0.03 0.07 -0.09 -0.04 6.97 6.94 2z0rH1 HIS 19 HE1 0.20 -0.06 -0.13 -0.04 7.75 7.71 2z0rH1 LEU 20 H 0.24 0.18 0.21 -0.55 8.37 8.46 2z0rH1 LEU 20 HA 0.12 0.20 0.94 -0.75 4.35 4.86 2z0rH1 LEU 20 HB2 0.17 0.03 -0.05 -0.04 1.64 1.76 2z0rH1 LEU 20 HB3 0.17 -0.10 0.17 -0.04 1.64 1.83 2z0rH1 LEU 20 HG 0.10 0.01 -0.30 -0.04 1.64 1.41 2z0rH1 LEU 20 HD13 0.12 0.01 -0.02 -0.04 0.93 1.00 2z0rH1 LEU 20 HD23 0.23 -0.02 -0.09 -0.04 0.89 0.97 2z0rH1 VAL 21 H 0.07 0.28 0.18 -0.55 8.24 8.22 2z0rH1 VAL 21 HA 0.02 0.42 1.02 -0.75 4.13 4.84 2z0rH1 VAL 21 HB 0.03 -0.05 0.07 -0.04 2.12 2.13 2z0rH1 VAL 21 HG13 0.00 0.00 -0.14 -0.04 0.97 0.79 2z0rH1 VAL 21 HG23 0.04 0.00 -0.24 -0.04 0.95 0.71 2z0rH1 VAL 22 H -0.02 0.62 0.35 -0.55 8.24 8.64 2z0rH1 VAL 22 HA 0.01 0.18 0.94 -0.75 4.13 4.51 2z0rH1 VAL 22 HB 0.00 0.03 -0.10 -0.04 2.12 2.01 2z0rH1 VAL 22 HG13 -0.09 0.01 -0.10 -0.04 0.97 0.75 2z0rH1 VAL 22 HG23 -0.02 -0.01 -0.15 -0.04 0.95 0.73 2z0rH1 GLU 23 H -0.00 0.18 0.12 -0.55 8.60 8.35 2z0rH1 GLU 23 HA -0.02 0.52 1.24 -0.75 4.29 5.28 2z0rH1 GLU 23 HB2 0.00 -0.04 0.20 -0.04 2.09 2.21 2z0rH1 GLU 23 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 2z0rH1 GLU 23 HG2 -0.01 0.10 -0.13 -0.04 2.34 2.26 2z0rH1 GLU 23 HG3 0.00 -0.03 -0.19 -0.04 2.34 2.08 2z0rH1 ALA 24 H -0.03 0.51 0.19 -0.55 8.40 8.52 2z0rH1 ALA 24 HA -0.01 0.10 0.70 -0.75 4.34 4.36 2z0rH1 ALA 24 HB3 -0.04 0.02 -0.08 -0.04 1.41 1.27 2z0rH1 LEU 25 H -0.01 0.16 0.13 -0.55 8.37 8.11 2z0rH1 LEU 25 HA -0.01 0.03 0.31 -0.75 4.35 3.93 2z0rH1 LEU 25 HB2 -0.03 0.19 -0.07 -0.04 1.64 1.69 2z0rH1 LEU 25 HB3 -0.02 0.02 0.12 -0.04 1.64 1.71 2z0rH1 LEU 25 HG -0.03 -0.10 -0.35 -0.04 1.64 1.12 2z0rH1 LEU 25 HD13 -0.03 0.02 -0.11 -0.04 0.93 0.77 2z0rH1 LEU 25 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 2z0rH1 GLY 26 H -0.01 -0.00 -0.32 -0.55 8.43 7.55 2z0rH1 GLY 26 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.68 2z0rH1 GLY 26 HA3 -0.01 0.06 0.38 -0.51 4.01 3.93 2z0rH1 GLU 27 H -0.02 0.27 -0.24 -0.55 8.60 8.07 2z0rH1 GLU 27 HA -0.02 0.10 0.52 -0.75 4.29 4.13 2z0rH1 GLU 27 HB2 -0.03 0.05 -0.25 -0.04 2.09 1.82 2z0rH1 GLU 27 HB3 -0.03 -0.02 -0.01 -0.04 1.99 1.89 2z0rH1 GLU 27 HG2 -0.02 -0.05 0.15 -0.04 2.34 2.38 2z0rH1 GLU 27 HG3 -0.02 0.24 -0.20 -0.04 2.34 2.32 2z0rH1 ARG 28 H -0.03 0.18 0.19 -0.55 8.46 8.25 2z0rH1 ARG 28 HA -0.02 0.18 0.83 -0.75 4.34 4.58 2z0rH1 ARG 28 HB2 -0.02 0.02 0.32 -0.04 1.90 2.17 2z0rH1 ARG 28 HB3 -0.02 0.07 0.02 -0.04 1.80 1.83 2z0rH1 ARG 28 HG2 -0.01 -0.01 -0.04 -0.04 1.67 1.57 2z0rH1 ARG 28 HG3 -0.01 -0.13 -0.04 -0.04 1.67 1.44 2z0rH1 ARG 28 HD2 -0.01 -0.10 0.01 -0.04 3.22 3.09 2z0rH1 ARG 28 HD3 -0.01 0.16 0.12 -0.04 3.22 3.45 2z0rH1 LEU 29 H -0.04 0.75 0.40 -0.55 8.37 8.93 2z0rH1 LEU 29 HA -0.07 0.32 1.11 -0.75 4.35 4.95 2z0rH1 LEU 29 HB2 -0.10 -0.07 0.03 -0.04 1.64 1.46 2z0rH1 LEU 29 HB3 -0.12 0.03 0.05 -0.04 1.64 1.56 2z0rH1 LEU 29 HG -0.06 0.04 -0.26 -0.04 1.64 1.31 2z0rH1 LEU 29 HD13 -0.10 -0.01 -0.15 -0.04 0.93 0.63 2z0rH1 LEU 29 HD23 -0.07 0.02 -0.25 -0.04 0.89 0.54 2z0rH1 SER 30 H -0.10 0.37 0.49 -0.55 8.46 8.68 2z0rH1 SER 30 HA -0.03 0.35 0.95 -0.75 4.49 5.01 2z0rH1 SER 30 HB2 -0.04 0.04 0.03 -0.04 3.95 3.95 2z0rH1 SER 30 HB3 -0.04 -0.06 0.04 -0.04 3.93 3.83 2z0rH1 GLY 31 H -0.01 0.26 0.25 -0.55 8.43 8.38 2z0rH1 GLY 31 HA2 -0.46 0.16 1.16 -0.51 4.01 4.36 2z0rH1 GLY 31 HA3 -0.62 0.02 0.31 -0.51 4.01 3.21 2z0rH1 ILE 32 H -0.60 0.26 0.25 -0.55 8.25 7.61 2z0rH1 ILE 32 HA -0.11 0.35 1.06 -0.75 4.18 4.72 2z0rH1 ILE 32 HB -0.50 -0.00 0.07 -0.04 1.89 1.42 2z0rH1 ILE 32 HG12 -0.26 0.08 -0.13 -0.04 1.49 1.13 2z0rH1 ILE 32 HG13 -0.20 -0.11 -0.36 -0.04 1.21 0.50 2z0rH1 ILE 32 HG23 -0.62 0.01 -0.11 -0.04 0.93 0.17 2z0rH1 ILE 32 HD13 -0.71 0.01 -0.12 -0.04 0.88 0.02 2z0rH1 TRP 33 H 0.38 0.69 0.40 -0.55 7.97 8.88 2z0rH1 TRP 33 HA -0.03 0.06 0.98 -0.75 4.62 4.88 2z0rH1 TRP 33 HB2 0.07 0.08 0.13 -0.04 3.23 3.47 2z0rH1 TRP 33 HB3 0.02 -0.13 0.10 -0.04 3.23 3.18 2z0rH1 TRP 33 HD1 -0.00 -0.04 -0.12 -0.04 7.22 7.01 2z0rH1 TRP 33 HE1 -0.01 0.53 -0.03 -0.04 10.20 10.64 2z0rH1 TRP 33 HE3 -0.05 0.23 -0.08 -0.04 7.59 7.65 2z0rH1 TRP 33 HZ2 -1.34 0.07 -0.07 -0.04 7.44 6.05 2z0rH1 TRP 33 HZ3 -0.15 0.04 -0.02 -0.04 7.13 6.96 2z0rH1 TRP 33 HH2 -0.88 0.04 -0.07 -0.04 7.19 6.23 2z0rH1 THR 34 H 0.19 0.15 0.18 -0.55 8.28 8.25 2z0rH1 THR 34 HA 0.28 0.31 0.74 -0.75 4.39 4.96 2z0rH1 THR 34 HB 0.14 0.01 0.14 -0.04 4.32 4.57 2z0rH1 THR 34 HG23 0.03 0.03 -0.04 -0.04 1.22 1.19 2z0rH1 SER 35 H 0.20 0.11 -0.12 -0.55 8.46 8.10 2z0rH1 SER 35 HA -0.15 0.27 0.79 -0.75 4.49 4.64 2z0rH1 SER 35 HB2 -0.03 -0.26 0.01 -0.04 3.95 3.63 2z0rH1 SER 35 HB3 -0.09 -0.02 0.10 -0.04 3.93 3.88 2z0rH1 ARG 36 H -0.73 0.24 0.11 -0.55 8.46 7.53 2z0rH1 ARG 36 HA -0.68 0.15 0.45 -0.75 4.34 3.51 2z0rH1 ARG 36 HB2 -0.41 0.08 0.03 -0.04 1.90 1.56 2z0rH1 ARG 36 HB3 -0.28 -0.02 0.11 -0.04 1.80 1.56 2z0rH1 ARG 36 HG2 -0.13 -0.00 -0.32 -0.04 1.67 1.18 2z0rH1 ARG 36 HG3 -0.11 0.01 -0.02 -0.04 1.67 1.51 2z0rH1 ARG 36 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 2z0rH1 ARG 36 HD3 -0.03 0.03 -0.06 -0.04 3.22 3.11 2z0rH1 GLU 37 H -0.20 0.09 -0.07 -0.55 8.60 7.87 2z0rH1 GLU 37 HA -0.11 0.12 0.35 -0.75 4.29 3.90 2z0rH1 GLU 37 HB2 -0.07 0.04 0.07 -0.04 2.09 2.09 2z0rH1 GLU 37 HB3 -0.07 -0.05 0.06 -0.04 1.99 1.90 2z0rH1 GLU 37 HG2 -0.03 0.04 -0.29 -0.04 2.34 2.01 2z0rH1 GLU 37 HG3 -0.05 0.02 -0.02 -0.04 2.34 2.25 2z0rH1 LEU 38 H -0.08 0.00 -0.35 -0.55 8.37 7.39 2z0rH1 LEU 38 HA 0.00 0.13 0.37 -0.75 4.35 4.11 2z0rH1 LEU 38 HB2 0.15 -0.07 0.10 -0.04 1.64 1.78 2z0rH1 LEU 38 HB3 0.34 0.13 -0.00 -0.04 1.64 2.07 2z0rH1 LEU 38 HG 0.05 -0.11 0.00 -0.04 1.64 1.54 2z0rH1 LEU 38 HD13 0.14 0.01 0.01 -0.04 0.93 1.04 2z0rH1 LEU 38 HD23 0.08 0.04 -0.04 -0.04 0.89 0.92 2z0rH1 ALA 39 H -0.24 0.34 -0.22 -0.55 8.40 7.73 2z0rH1 ALA 39 HA -1.84 0.10 0.44 -0.75 4.34 2.29 2z0rH1 ALA 39 HB3 -0.29 0.02 0.01 -0.04 1.41 1.11 2z0rH1 GLU 40 H -0.22 0.64 -0.09 -0.55 8.60 8.38 2z0rH1 GLU 40 HA -0.14 0.04 0.45 -0.75 4.29 3.89 2z0rH1 GLU 40 HB2 -0.12 0.10 0.12 -0.04 2.09 2.15 2z0rH1 GLU 40 HB3 -0.09 -0.01 -0.03 -0.04 1.99 1.81 2z0rH1 GLU 40 HG2 -0.07 -0.01 0.03 -0.04 2.34 2.24 2z0rH1 GLU 40 HG3 -0.10 -0.00 0.02 -0.04 2.34 2.22 2z0rH1 ALA 41 H -0.13 0.39 -0.39 -0.55 8.40 7.72 2z0rH1 ALA 41 HA -0.08 0.01 0.41 -0.75 4.34 3.93 2z0rH1 ALA 41 HB3 -0.01 0.05 0.09 -0.04 1.41 1.51 2z0rH1 PHE 42 H -0.08 0.31 -0.26 -0.55 8.34 7.76 2z0rH1 PHE 42 HA 0.17 0.05 0.40 -0.75 4.62 4.49 2z0rH1 PHE 42 HB2 -0.01 0.09 0.10 -0.04 3.15 3.29 2z0rH1 PHE 42 HB3 -0.72 0.12 0.17 -0.04 3.06 2.58 2z0rH1 PHE 42 HD2 0.07 0.03 -0.17 -0.04 7.28 7.18 2z0rH1 PHE 42 HE2 0.13 -0.01 -0.12 -0.04 7.38 7.34 2z0rH1 PHE 42 HZ -0.38 -0.01 -0.11 -0.04 7.32 6.78 2z0rH1 LEU 43 H -0.08 0.57 -0.07 -0.55 8.37 8.25 2z0rH1 LEU 43 HA -0.05 0.08 0.38 -0.75 4.35 4.01 2z0rH1 LEU 43 HB2 -0.05 0.01 0.04 -0.04 1.64 1.60 2z0rH1 LEU 43 HB3 -0.08 -0.01 0.11 -0.04 1.64 1.62 2z0rH1 LEU 43 HG -0.05 -0.02 -0.24 -0.04 1.64 1.30 2z0rH1 LEU 43 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 2z0rH1 LEU 43 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 2z0rH1 ALA 44 H -0.09 0.56 -0.34 -0.55 8.40 7.98 2z0rH1 ALA 44 HA -0.10 -0.03 0.35 -0.75 4.34 3.80 2z0rH1 ALA 44 HB3 -0.15 0.02 0.08 -0.04 1.41 1.32 2z0rH1 HIS 45 H -0.05 0.30 -0.62 -0.55 8.41 7.50 2z0rH1 HIS 45 HA -0.15 0.02 0.60 -0.75 4.63 4.35 2z0rH1 HIS 45 HB2 -0.11 0.16 0.18 -0.04 3.26 3.44 2z0rH1 HIS 45 HB3 -0.26 -0.07 -0.01 -0.04 3.20 2.83 2z0rH1 HIS 45 HD2 -0.11 -0.00 0.07 -0.04 6.97 6.88 2z0rH1 HIS 45 HE1 -0.02 -0.05 -0.01 -0.04 7.75 7.63 2z0rH1 HIS 46 H -0.06 0.28 -0.35 -0.55 8.41 7.74 2z0rH1 HIS 46 HA -0.10 0.19 0.96 -0.75 4.63 4.93 2z0rH1 HIS 46 HB2 -0.32 -0.02 0.12 -0.04 3.26 3.01 2z0rH1 HIS 46 HB3 -0.09 -0.05 0.06 -0.04 3.20 3.07 2z0rH1 HIS 46 HD2 -0.02 -0.02 -0.04 -0.04 6.97 6.84 2z0rH1 HIS 46 HE1 -0.20 -0.06 -0.09 -0.04 7.75 7.36 2z0rH1 PRO 47 HA -0.12 0.06 0.62 -0.51 4.44 4.49 2z0rH1 PRO 47 HB2 -0.42 -0.01 -0.04 -0.04 2.28 1.77 2z0rH1 PRO 47 HB3 -0.33 -0.05 0.09 -0.04 2.02 1.70 2z0rH1 PRO 47 HG2 -0.13 -0.01 -0.01 -0.04 2.03 1.84 2z0rH1 PRO 47 HG3 -0.13 0.18 -0.11 -0.04 2.03 1.92 2z0rH1 PRO 47 HD2 -0.09 0.05 0.03 -0.04 3.68 3.63 2z0rH1 PRO 47 HD3 -0.12 0.20 -0.98 -0.04 3.65 2.72 2z0rH1 HIS 48 H -0.20 0.09 0.16 -0.55 8.41 7.92 2z0rH1 HIS 48 HA 0.01 -0.05 0.35 -0.75 4.63 4.19 2z0rH1 HIS 48 HB2 0.01 0.28 0.01 -0.04 3.26 3.52 2z0rH1 HIS 48 HB3 0.01 -0.02 0.21 -0.04 3.20 3.36 2z0rH1 HIS 48 HD2 -0.01 0.07 -0.12 -0.04 6.97 6.86 2z0rH1 HIS 48 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.70 2z0rH1 LEU 49 H 0.06 0.11 -0.16 -0.55 8.37 7.83 2z0rH1 LEU 49 HA 0.08 0.22 0.82 -0.75 4.35 4.72 2z0rH1 LEU 49 HB2 0.08 0.05 -0.07 -0.04 1.64 1.66 2z0rH1 LEU 49 HB3 0.09 0.00 0.09 -0.04 1.64 1.77 2z0rH1 LEU 49 HG 0.10 0.13 -0.38 -0.04 1.64 1.46 2z0rH1 LEU 49 HD13 0.14 0.00 -0.07 -0.04 0.93 0.96 2z0rH1 LEU 49 HD23 0.09 0.02 -0.05 -0.04 0.89 0.91 2z0rH1 GLY 50 H 0.06 -0.04 -0.12 -0.55 8.43 7.78 2z0rH1 GLY 50 HA2 0.04 0.01 0.20 -0.51 4.01 3.75 2z0rH1 GLY 50 HA3 0.04 0.08 0.19 -0.51 4.01 3.81 2z0rH1 ARG 52 HA 0.02 -0.13 0.24 -0.75 4.34 3.72 2z0rH1 ARG 52 HB2 0.03 -0.05 -0.06 -0.04 1.90 1.78 2z0rH1 ARG 52 HB3 0.04 0.11 0.00 -0.04 1.80 1.92 2z0rH1 ARG 52 HG2 0.02 0.07 0.03 -0.04 1.67 1.75 2z0rH1 ARG 52 HG3 0.01 -0.07 0.05 -0.04 1.67 1.62 2z0rH1 ARG 52 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.14 2z0rH1 ARG 52 HD3 0.03 0.03 -0.04 -0.04 3.22 3.20 2z0rH1 VAL 53 H 0.01 0.02 0.12 -0.55 8.24 7.84 2z0rH1 VAL 53 HA 0.05 0.38 0.87 -0.75 4.13 4.67 2z0rH1 VAL 53 HB 0.01 -0.07 0.09 -0.04 2.12 2.11 2z0rH1 VAL 53 HG13 0.08 -0.02 -0.12 -0.04 0.97 0.87 2z0rH1 VAL 53 HG23 -0.08 -0.01 -0.14 -0.04 0.95 0.67 2z0rH1 SER 54 H 0.10 0.69 0.42 -0.55 8.46 9.12 2z0rH1 SER 54 HA 0.07 0.14 0.95 -0.75 4.49 4.90 2z0rH1 SER 54 HB2 0.07 -0.03 -0.05 -0.04 3.95 3.90 2z0rH1 SER 54 HB3 0.06 -0.04 -0.03 -0.04 3.93 3.88 2z0rH1 ALA 55 H 0.04 0.18 0.15 -0.55 8.40 8.22 2z0rH1 ALA 55 HA -0.20 0.30 0.98 -0.75 4.34 4.67 2z0rH1 ALA 55 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 2z0rH1 LEU 56 H -0.23 0.92 0.23 -0.55 8.37 8.74 2z0rH1 LEU 56 HA -0.10 0.07 0.77 -0.75 4.35 4.33 2z0rH1 LEU 56 HB2 -0.10 -0.02 0.23 -0.04 1.64 1.70 2z0rH1 LEU 56 HB3 -0.16 -0.05 -0.04 -0.04 1.64 1.34 2z0rH1 LEU 56 HG -0.09 0.05 -0.24 -0.04 1.64 1.32 2z0rH1 LEU 56 HD13 -0.16 0.01 -0.13 -0.04 0.93 0.61 2z0rH1 LEU 56 HD23 -0.01 0.03 -0.25 -0.04 0.89 0.62 2z0rH1 GLU 57 H -0.11 0.26 -0.10 -0.55 8.60 8.11 2z0rH1 GLU 57 HA -0.16 0.19 0.67 -0.75 4.29 4.23 2z0rH1 GLU 57 HB2 -0.06 0.03 0.15 -0.04 2.09 2.16 2z0rH1 GLU 57 HB3 -0.08 -0.02 -0.02 -0.04 1.99 1.82 2z0rH1 GLU 57 HG2 -0.06 0.01 0.01 -0.04 2.34 2.25 2z0rH1 GLU 57 HG3 -0.05 -0.01 -0.16 -0.04 2.34 2.09 2z0rH1 SER 58 H -0.15 0.09 -0.22 -0.55 8.46 7.64 2z0rH1 SER 58 HA -0.11 0.30 0.87 -0.75 4.49 4.79 2z0rH1 SER 58 HB2 -0.07 -0.06 0.11 -0.04 3.95 3.89 2z0rH1 SER 58 HB3 -0.06 0.15 -0.10 -0.04 3.93 3.88 2z0rH1 ARG 59 H -0.10 0.22 0.15 -0.55 8.46 8.18 2z0rH1 ARG 59 HA -0.16 0.19 0.39 -0.75 4.34 4.01 2z0rH1 ARG 59 HB2 -0.06 -0.08 0.09 -0.04 1.90 1.81 2z0rH1 ARG 59 HB3 -0.07 0.12 0.08 -0.04 1.80 1.89 2z0rH1 ARG 59 HG2 -0.07 0.15 0.09 -0.04 1.67 1.79 2z0rH1 ARG 59 HG3 -0.09 -0.05 0.14 -0.04 1.67 1.63 2z0rH1 ARG 59 HD2 -0.05 -0.08 0.10 -0.04 3.22 3.15 2z0rH1 ARG 59 HD3 -0.04 0.01 0.05 -0.04 3.22 3.20 2z0rH1 ALA 60 H -0.07 0.03 -0.21 -0.55 8.40 7.61 2z0rH1 ALA 60 HA -0.04 0.12 0.36 -0.75 4.34 4.03 2z0rH1 ALA 60 HB3 -0.03 0.00 0.05 -0.04 1.41 1.39 2z0rH1 LEU 61 H -0.06 0.04 -0.10 -0.55 8.37 7.70 2z0rH1 LEU 61 HA 0.01 0.08 0.34 -0.75 4.35 4.02 2z0rH1 LEU 61 HB2 -0.08 -0.10 0.10 -0.04 1.64 1.51 2z0rH1 LEU 61 HB3 -0.02 0.09 0.01 -0.04 1.64 1.68 2z0rH1 LEU 61 HG -0.03 -0.09 0.06 -0.04 1.64 1.54 2z0rH1 LEU 61 HD13 -0.03 -0.00 0.11 -0.04 0.93 0.96 2z0rH1 LEU 61 HD23 0.01 0.02 -0.01 -0.04 0.89 0.88 2z0rH1 LYS 62 H -0.16 0.48 -0.28 -0.55 8.42 7.90 2z0rH1 LYS 62 HA -0.11 0.02 0.38 -0.75 4.32 3.86 2z0rH1 LYS 62 HB2 -0.34 0.10 0.11 -0.04 1.87 1.69 2z0rH1 LYS 62 HB3 -0.68 0.02 -0.05 -0.04 1.79 1.04 2z0rH1 LYS 62 HG2 -0.85 -0.07 0.01 -0.04 1.46 0.51 2z0rH1 LYS 62 HG3 -0.48 0.07 -0.09 -0.04 1.46 0.92 2z0rH1 LYS 62 HD2 -0.67 -0.01 -0.11 -0.04 1.69 0.86 2z0rH1 LYS 62 HD3 -2.00 0.01 -0.07 -0.04 1.68 -0.42 2z0rH1 LYS 62 HE2 -1.41 -0.06 -0.00 -0.04 2.99 1.48 2z0rH1 LYS 62 HE3 -0.56 -0.12 -0.18 -0.04 2.99 2.09 2z0rH1 GLU 63 H -0.07 0.58 -0.03 -0.55 8.60 8.54 2z0rH1 GLU 63 HA 0.02 0.03 0.46 -0.75 4.29 4.05 2z0rH1 GLU 63 HB2 -0.02 0.10 0.16 -0.04 2.09 2.29 2z0rH1 GLU 63 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.93 2z0rH1 GLU 63 HG2 -0.02 0.01 0.02 -0.04 2.34 2.30 2z0rH1 GLU 63 HG3 -0.07 0.07 0.10 -0.04 2.34 2.40 2z0rH1 ALA 64 H 0.02 0.49 -0.22 -0.55 8.40 8.15 2z0rH1 ALA 64 HA 0.04 0.02 0.40 -0.75 4.34 4.05 2z0rH1 ALA 64 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 2z0rH1 TYR 65 H 0.18 0.36 -0.48 -0.55 8.29 7.80 2z0rH1 TYR 65 HA 0.07 0.08 0.57 -0.75 4.56 4.53 2z0rH1 TYR 65 HB2 0.07 0.00 0.06 -0.04 3.06 3.15 2z0rH1 TYR 65 HB3 0.13 0.20 0.21 -0.04 2.98 3.48 2z0rH1 TYR 65 HD2 0.04 0.02 -0.07 -0.04 7.15 7.10 2z0rH1 TYR 65 HE2 -0.36 -0.00 -0.07 -0.04 6.85 6.37 2z0rH1 LEU 66 H 0.15 0.54 0.07 -0.55 8.37 8.58 2z0rH1 LEU 66 HA -0.15 0.04 0.45 -0.75 4.35 3.93 2z0rH1 LEU 66 HB2 0.08 0.07 0.13 -0.04 1.64 1.87 2z0rH1 LEU 66 HB3 0.04 -0.02 0.03 -0.04 1.64 1.65 2z0rH1 LEU 66 HG 0.42 0.10 0.01 -0.04 1.64 2.14 2z0rH1 LEU 66 HD13 0.26 -0.01 -0.23 -0.04 0.93 0.91 2z0rH1 LEU 66 HD23 0.15 -0.00 -0.05 -0.04 0.89 0.94 2z0rH1 ARG 67 H 0.01 0.57 -0.23 -0.55 8.46 8.26 2z0rH1 ARG 67 HA -0.01 0.04 0.51 -0.75 4.34 4.13 2z0rH1 ARG 67 HB2 0.02 0.05 0.07 -0.04 1.90 2.00 2z0rH1 ARG 67 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 2z0rH1 ARG 67 HG2 0.01 -0.06 0.01 -0.04 1.67 1.58 2z0rH1 ARG 67 HG3 0.01 0.21 0.08 -0.04 1.67 1.94 2z0rH1 ARG 67 HD2 0.01 -0.02 -0.14 -0.04 3.22 3.03 2z0rH1 ARG 67 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 2z0rH1 ALA 68 H -0.03 0.16 -0.65 -0.55 8.40 7.34 2z0rH1 ALA 68 HA 0.03 0.06 0.60 -0.75 4.34 4.27 2z0rH1 ALA 68 HB3 0.12 0.07 0.17 -0.04 1.41 1.72 2z0rH1 LEU 69 H -0.21 0.40 -0.08 -0.55 8.37 7.92 2z0rH1 LEU 69 HA -0.10 0.04 0.41 -0.75 4.35 3.95 2z0rH1 LEU 69 HB2 -0.23 0.05 0.09 -0.04 1.64 1.51 2z0rH1 LEU 69 HB3 -0.16 -0.01 0.05 -0.04 1.64 1.48 2z0rH1 LEU 69 HG -1.04 0.13 -0.02 -0.04 1.64 0.66 2z0rH1 LEU 69 HD13 -0.24 -0.04 -0.11 -0.04 0.93 0.50 2z0rH1 LEU 69 HD23 -0.21 -0.01 -0.02 -0.04 0.89 0.61 2z0rH1 GLY 70 H -0.05 0.05 -1.02 -0.55 8.43 6.86 2z0rH1 GLY 70 HA2 -0.03 0.02 0.33 -0.51 4.01 3.82 2z0rH1 GLY 70 HA3 -0.02 0.03 0.18 -0.51 4.01 3.68 2z0rH1 LEU 72 HA 0.00 -0.08 0.27 -0.75 4.35 3.79 2z0rH1 LEU 72 HB2 0.00 0.02 0.06 -0.04 1.64 1.68 2z0rH1 LEU 72 HB3 0.01 -0.07 0.03 -0.04 1.64 1.57 2z0rH1 LEU 72 HG 0.03 0.07 0.10 -0.04 1.64 1.81 2z0rH1 LEU 72 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.93 2z0rH1 LEU 72 HD23 0.02 -0.02 0.04 -0.04 0.89 0.90 2z0rH1 GLN 73 H -0.01 0.57 -0.53 -0.55 8.47 7.95 2z0rH1 GLN 73 HA -0.02 0.00 0.32 -0.75 4.36 3.91 2z0rH1 GLN 73 HB2 -0.01 0.09 0.24 -0.04 2.15 2.44 2z0rH1 GLN 73 HB3 -0.01 -0.12 0.19 -0.04 2.02 2.03 2z0rH1 GLN 73 HG2 -0.00 0.01 -0.63 -0.04 2.40 1.74 2z0rH1 GLN 73 HG3 -0.00 -0.09 -0.08 -0.04 2.39 2.18 2z0rH1 GLN 73 HE21 -0.00 -0.03 -0.00 -0.04 6.97 6.89 2z0rH1 GLN 73 HE22 -0.00 -0.05 -0.04 -0.04 7.69 7.56 2z0rH1 VAL 74 H -0.04 0.58 -0.28 -0.55 8.24 7.96 2z0rH1 VAL 74 HA -0.04 0.10 0.68 -0.75 4.13 4.12 2z0rH1 VAL 74 HB -0.08 -0.01 0.11 -0.04 2.12 2.10 2z0rH1 VAL 74 HG13 -0.07 -0.06 -0.11 -0.04 0.97 0.70 2z0rH1 VAL 74 HG23 -0.03 0.00 -0.17 -0.04 0.95 0.72 2z0rH1 GLU 75 H -0.04 0.28 0.30 -0.55 8.60 8.60 2z0rH1 GLU 75 HA -0.04 0.15 0.84 -0.75 4.29 4.49 2z0rH1 GLU 75 HB2 -0.03 0.04 0.14 -0.04 2.09 2.20 2z0rH1 GLU 75 HB3 -0.03 -0.10 0.17 -0.04 1.99 1.99 2z0rH1 GLU 75 HG2 -0.02 -0.05 -0.01 -0.04 2.34 2.22 2z0rH1 GLU 75 HG3 -0.02 0.11 -0.26 -0.04 2.34 2.13 2z0rH1 ALA 76 H -0.06 0.37 0.15 -0.55 8.40 8.32 2z0rH1 ALA 76 HA -0.07 0.03 0.75 -0.75 4.34 4.29 2z0rH1 ALA 76 HB3 -0.06 0.02 -0.10 -0.04 1.41 1.23 2z0rH1 VAL 77 H -0.12 0.68 0.30 -0.55 8.24 8.55 2z0rH1 VAL 77 HA -0.14 0.17 0.92 -0.75 4.13 4.33 2z0rH1 VAL 77 HB -0.20 -0.02 -0.14 -0.04 2.12 1.72 2z0rH1 VAL 77 HG13 -0.08 -0.02 -0.33 -0.04 0.97 0.51 2z0rH1 VAL 77 HG23 -0.23 0.04 -0.08 -0.04 0.95 0.64 2z0rH1 VAL 79 HA -0.42 0.03 0.41 -0.75 4.13 3.39 2z0rH1 VAL 79 HB -0.16 -0.02 0.09 -0.04 2.12 1.98 2z0rH1 VAL 79 HG13 -0.19 -0.01 -0.13 -0.04 0.97 0.59 2z0rH1 VAL 79 HG23 -0.24 -0.00 -0.17 -0.04 0.95 0.50 2z0rH1 ASP 80 H -0.62 0.55 0.38 -0.55 8.40 8.16 2z0rH1 ASP 80 HA -0.42 -0.11 0.40 -0.75 4.63 3.74 2z0rH1 ASP 80 HB2 -0.06 0.22 -0.04 -0.04 2.71 2.79 2z0rH1 ASP 80 HB3 0.05 -0.02 0.19 -0.04 2.70 2.88 2z0rH1 TYR 81 H -0.71 -0.01 -0.09 -0.55 8.29 6.93 2z0rH1 TYR 81 HA -0.10 0.11 0.39 -0.75 4.56 4.21 2z0rH1 TYR 81 HB2 -0.33 0.05 0.02 -0.04 3.06 2.76 2z0rH1 TYR 81 HB3 -0.26 -0.07 0.01 -0.04 2.98 2.62 2z0rH1 TYR 81 HD2 0.13 0.01 -0.12 -0.04 7.15 7.13 2z0rH1 TYR 81 HE2 0.21 -0.00 -0.09 -0.04 6.85 6.92 2z0rH1 ARG 82 H -0.71 0.27 0.17 -0.55 8.46 7.63 2z0rH1 ARG 82 HA -0.21 0.03 0.34 -0.75 4.34 3.74 2z0rH1 ARG 82 HB2 -0.00 -0.00 0.07 -0.04 1.90 1.92 2z0rH1 ARG 82 HB3 0.13 0.19 0.06 -0.04 1.80 2.14 2z0rH1 ARG 82 HG2 -0.06 0.15 -0.22 -0.04 1.67 1.50 2z0rH1 ARG 82 HG3 -0.14 0.03 -0.30 -0.04 1.67 1.22 2z0rH1 ARG 82 HD2 0.04 -0.04 -0.07 -0.04 3.22 3.11 2z0rH1 ARG 82 HD3 0.11 -0.04 -0.12 -0.04 3.22 3.13 2z0rH1 PRO 83 HA -0.18 0.04 0.56 -0.51 4.44 4.35 2z0rH1 PRO 83 HB2 -0.08 -0.00 0.08 -0.04 2.28 2.24 2z0rH1 PRO 83 HB3 -0.08 0.01 0.08 -0.04 2.02 1.99 2z0rH1 PRO 83 HG2 -0.12 0.05 0.06 -0.04 2.03 1.98 2z0rH1 PRO 83 HG3 -0.11 0.04 0.04 -0.04 2.03 1.96 2z0rH1 PRO 83 HD2 -0.05 0.11 0.19 -0.04 3.68 3.88 2z0rH1 PRO 83 HD3 -0.13 0.12 0.12 -0.04 3.65 3.72 2z0rH1 GLY 84 H -0.16 0.29 0.26 -0.55 8.43 8.28 2z0rH1 GLY 84 HA2 -0.23 0.02 0.39 -0.51 4.01 3.68 2z0rH1 GLY 84 HA3 -0.74 0.12 0.38 -0.51 4.01 3.27 2z0rH1 THR 85 H 0.03 0.17 0.12 -0.55 8.28 8.05 2z0rH1 THR 85 HA 0.03 0.12 0.50 -0.75 4.39 4.28 2z0rH1 THR 85 HB 0.06 -0.01 0.10 -0.04 4.32 4.43 2z0rH1 THR 85 HG23 0.19 -0.00 -0.07 -0.04 1.22 1.31 2z0rH1 HIS 86 H -0.12 -0.01 -0.88 -0.55 8.41 6.86 2z0rH1 HIS 86 HA -0.01 0.05 0.65 -0.75 4.63 4.57 2z0rH1 HIS 86 HB2 -0.02 0.14 -0.03 -0.04 3.26 3.32 2z0rH1 HIS 86 HB3 -0.01 0.01 0.01 -0.04 3.20 3.17 2z0rH1 HIS 86 HD2 -0.01 0.09 -0.03 -0.04 6.97 6.97 2z0rH1 HIS 86 HE1 -0.00 -0.01 0.03 -0.04 7.75 7.72 2z0rH1 ARG 87 H 0.06 0.06 0.12 -0.55 8.46 8.15 2z0rH1 ARG 87 HA 0.03 -0.01 0.32 -0.75 4.34 3.92 2z0rH1 ARG 87 HB2 0.02 0.01 0.09 -0.04 1.90 1.97 2z0rH1 ARG 87 HB3 0.02 -0.03 0.13 -0.04 1.80 1.88 2z0rH1 ARG 87 HG2 0.03 -0.09 0.01 -0.04 1.67 1.57 2z0rH1 ARG 87 HG3 0.01 0.18 -0.24 -0.04 1.67 1.58 2z0rH1 ARG 87 HD2 0.00 0.00 -0.02 -0.04 3.22 3.17 2z0rH1 ARG 87 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19 2z0rH1 ALA 88 H 0.02 0.00 0.14 -0.55 8.40 8.02 2z0rH1 ALA 88 HA 0.03 0.12 0.42 -0.75 4.34 4.16 2z0rH1 ALA 88 HB3 0.03 -0.01 0.02 -0.04 1.41 1.41 2z0rH1 GLN 89 H -0.02 0.24 0.11 -0.55 8.47 8.26 2z0rH1 GLN 89 HA -0.04 0.07 0.85 -0.75 4.36 4.49 2z0rH1 GLN 89 HB2 -0.08 0.27 0.25 -0.04 2.15 2.56 2z0rH1 GLN 89 HB3 -0.06 -0.07 0.05 -0.04 2.02 1.90 2z0rH1 GLN 89 HG2 -0.01 -0.06 -0.10 -0.04 2.40 2.19 2z0rH1 GLN 89 HG3 -0.00 0.11 -0.09 -0.04 2.39 2.36 2z0rH1 GLN 89 HE21 -0.00 -0.07 -0.03 -0.04 6.97 6.83 2z0rH1 GLN 89 HE22 -0.01 -0.04 -0.04 -0.04 7.69 7.56 2z0rH1 VAL 90 H -0.05 0.17 0.12 -0.55 8.24 7.93 2z0rH1 VAL 90 HA -0.12 0.47 1.01 -0.75 4.13 4.74 2z0rH1 VAL 90 HB -0.05 -0.05 0.00 -0.04 2.12 1.98 2z0rH1 VAL 90 HG13 -0.08 -0.02 -0.16 -0.04 0.97 0.68 2z0rH1 VAL 90 HG23 -0.07 -0.01 -0.32 -0.04 0.95 0.51 2z0rH1 ALA 91 H -0.12 0.76 0.34 -0.55 8.40 8.84 2z0rH1 ALA 91 HA -0.07 0.12 0.94 -0.75 4.34 4.58 2z0rH1 ALA 91 HB3 -0.13 0.02 -0.06 -0.04 1.41 1.19 2z0rH1 ARG 92 H -0.04 0.15 0.17 -0.55 8.46 8.18 2z0rH1 ARG 92 HA -0.05 0.29 0.80 -0.75 4.34 4.63 2z0rH1 ARG 92 HB2 -0.02 -0.25 0.19 -0.04 1.90 1.78 2z0rH1 ARG 92 HB3 -0.03 0.12 0.20 -0.04 1.80 2.05 2z0rH1 ARG 92 HG2 -0.03 -0.01 0.15 -0.04 1.67 1.74 2z0rH1 ARG 92 HG3 -0.02 0.02 0.09 -0.04 1.67 1.72 2z0rH1 ARG 92 HD2 -0.03 0.07 0.03 -0.04 3.22 3.25 2z0rH1 ARG 92 HD3 -0.04 -0.05 -0.16 -0.04 3.22 2.93 2z0rH1 VAL 93 H -0.04 0.50 -0.05 -0.55 8.24 8.10 2z0rH1 VAL 93 HA -0.02 0.05 0.22 -0.75 4.13 3.63 2z0rH1 VAL 93 HB -0.03 0.04 0.01 -0.04 2.12 2.10 2z0rH1 VAL 93 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.86 2z0rH1 VAL 93 HG23 -0.07 0.06 -0.29 -0.04 0.95 0.61 2z0rH1 LYS 94 H -0.01 0.11 -0.41 -0.55 8.42 7.55 2z0rH1 LYS 94 HA 0.01 0.10 0.41 -0.75 4.32 4.09 2z0rH1 LYS 94 HB2 -0.01 0.05 0.09 -0.04 1.87 1.96 2z0rH1 LYS 94 HB3 -0.00 -0.04 0.05 -0.04 1.79 1.76 2z0rH1 LYS 94 HG2 0.00 -0.01 -0.09 -0.04 1.46 1.33 2z0rH1 LYS 94 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 2z0rH1 LYS 94 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 2z0rH1 LYS 94 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2z0rH1 LYS 94 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2z0rH1 LYS 94 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92 2z0rH1 ASP 95 H -0.00 0.15 -0.08 -0.55 8.40 7.92 2z0rH1 ASP 95 HA 0.02 0.04 0.37 -0.75 4.63 4.30 2z0rH1 ASP 95 HB2 -0.01 0.10 0.09 -0.04 2.71 2.85 2z0rH1 ASP 95 HB3 0.00 0.03 0.08 -0.04 2.70 2.77 2z0rH1 LEU 96 H 0.03 0.24 -0.61 -0.55 8.37 7.49 2z0rH1 LEU 96 HA 0.14 0.13 0.55 -0.75 4.35 4.41 2z0rH1 LEU 96 HB2 0.09 0.08 0.05 -0.04 1.64 1.82 2z0rH1 LEU 96 HB3 0.32 0.01 -0.12 -0.04 1.64 1.81 2z0rH1 LEU 96 HG -0.05 0.01 -0.25 -0.04 1.64 1.31 2z0rH1 LEU 96 HD13 -0.20 -0.01 -0.19 -0.04 0.93 0.49 2z0rH1 LEU 96 HD23 -0.14 0.01 -0.12 -0.04 0.89 0.60 2z0rH1 LEU 97 H 0.07 0.72 0.08 -0.55 8.37 8.70 2z0rH1 LEU 97 HA 0.09 -0.01 0.31 -0.75 4.35 4.00 2z0rH1 LEU 97 HB2 0.04 0.10 0.14 -0.04 1.64 1.88 2z0rH1 LEU 97 HB3 0.03 0.06 0.14 -0.04 1.64 1.83 2z0rH1 LEU 97 HG 0.02 -0.03 -0.14 -0.04 1.64 1.45 2z0rH1 LEU 97 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 2z0rH1 LEU 97 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 2z0rH1 GLU 98 H 0.05 0.31 -0.44 -0.55 8.60 7.97 2z0rH1 GLU 98 HA 0.02 0.08 0.71 -0.75 4.29 4.35 2z0rH1 GLU 98 HB2 0.03 0.08 0.03 -0.04 2.09 2.18 2z0rH1 GLU 98 HB3 0.02 -0.02 0.00 -0.04 1.99 1.95 2z0rH1 GLU 98 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.26 2z0rH1 GLU 98 HG3 0.02 0.06 -0.03 -0.04 2.34 2.34 2z0rH1 GLU 99 H 0.07 0.26 -0.20 -0.55 8.60 8.19 2z0rH1 GLU 99 HA 0.05 0.00 0.41 -0.75 4.29 4.00 2z0rH1 GLU 99 HB2 0.08 0.25 0.27 -0.04 2.09 2.64 2z0rH1 GLU 99 HB3 0.16 0.02 0.12 -0.04 1.99 2.25 2z0rH1 GLU 99 HG2 0.11 0.02 0.09 -0.04 2.34 2.51 2z0rH1 GLU 99 HG3 0.06 -0.07 0.09 -0.04 2.34 2.38 2z0rH1 VAL 100 H 0.06 0.11 -0.90 -0.55 8.24 6.96 2z0rH1 VAL 100 HA -0.03 0.16 0.75 -0.75 4.13 4.26 2z0rH1 VAL 100 HB -0.00 0.10 -0.08 -0.04 2.12 2.10 2z0rH1 VAL 100 HG13 -0.19 -0.05 0.02 -0.04 0.97 0.71 2z0rH1 VAL 100 HG23 0.02 0.06 -0.18 -0.04 0.95 0.81 2z0rH1 ARG 101 H 0.01 0.39 -0.27 -0.55 8.46 8.04 2z0rH1 ARG 101 HA -0.02 0.14 0.64 -0.75 4.34 4.35 2z0rH1 ARG 101 HB2 0.01 0.08 0.19 -0.04 1.90 2.14 2z0rH1 ARG 101 HB3 -0.00 -0.07 0.09 -0.04 1.80 1.78 2z0rH1 ARG 101 HG2 0.01 0.35 0.10 -0.04 1.67 2.09 2z0rH1 ARG 101 HG3 0.00 -0.07 0.03 -0.04 1.67 1.59 2z0rH1 ARG 101 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.11 2z0rH1 ARG 101 HD3 -0.02 0.05 -0.10 -0.04 3.22 3.12