============================================================================= 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 63.321 16.070 82.829 -99.200 -91.000 TRP6 5 1.020 61.581 17.492 82.078 -99.200 -91.000 TYR 6 0.840 69.020 10.296 80.840 -99.200 -91.000 HIS 15 0.900 60.213 14.662 71.000 -99.200 -91.000 TRP 29 1.040 61.582 5.963 80.552 -99.200 -91.000 TRP6 29 1.020 60.672 6.379 78.413 -99.200 -91.000 PHE 38 1.000 59.213 2.387 75.895 -99.200 -91.000 HIS 41 0.900 62.156 -5.700 77.137 -99.200 -91.000 HIS 42 0.900 58.151 -0.997 74.263 -99.200 -91.000 HIS 44 0.900 61.432 -4.303 64.824 -99.200 -91.000 TYR 60 0.840 60.111 15.717 75.524 -99.200 -91.000 TYR 74 0.840 55.322 1.487 80.538 -99.200 -91.000 HIS 79 0.900 48.972 -4.607 85.722 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z0rJ1 LEU 5 HA 0.04 -0.05 0.17 -0.75 4.35 3.77 2z0rJ1 LEU 5 HB2 0.03 -0.00 0.04 -0.04 1.64 1.67 2z0rJ1 LEU 5 HB3 0.05 -0.12 0.10 -0.04 1.64 1.63 2z0rJ1 LEU 5 HG 0.01 0.01 -0.18 -0.04 1.64 1.44 2z0rJ1 LEU 5 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 2z0rJ1 LEU 5 HD23 0.00 0.00 -0.03 -0.04 0.89 0.83 2z0rJ1 SER 6 H 0.10 0.11 0.02 -0.55 8.46 8.15 2z0rJ1 SER 6 HA 0.24 0.03 0.52 -0.75 4.49 4.53 2z0rJ1 SER 6 HB2 0.24 0.00 0.16 -0.04 3.95 4.30 2z0rJ1 SER 6 HB3 0.72 0.05 -0.01 -0.04 3.93 4.65 2z0rJ1 GLY 7 H 0.24 0.21 0.12 -0.55 8.43 8.45 2z0rJ1 GLY 7 HA2 0.06 0.17 0.79 -0.51 4.01 4.52 2z0rJ1 GLY 7 HA3 0.10 -0.06 0.37 -0.51 4.01 3.92 2z0rJ1 THR 8 H 0.10 0.06 0.16 -0.55 8.28 8.05 2z0rJ1 THR 8 HA -0.10 0.17 0.60 -0.75 4.39 4.30 2z0rJ1 THR 8 HB 0.06 -0.03 0.06 -0.04 4.32 4.37 2z0rJ1 THR 8 HG23 -0.35 -0.00 -0.25 -0.04 1.22 0.57 2z0rJ1 TRP 9 H -0.06 0.60 0.29 -0.55 7.97 8.26 2z0rJ1 TRP 9 HA -0.10 0.23 0.88 -0.75 4.62 4.87 2z0rJ1 TRP 9 HB2 -0.18 -0.01 0.18 -0.04 3.23 3.18 2z0rJ1 TRP 9 HB3 -0.18 -0.01 -0.06 -0.04 3.23 2.94 2z0rJ1 TRP 9 HD1 -0.05 0.01 -0.75 -0.04 7.22 6.39 2z0rJ1 TRP 9 HE1 -0.02 -0.08 -0.18 -0.04 10.20 9.88 2z0rJ1 TRP 9 HE3 -0.10 -0.02 -0.04 -0.04 7.59 7.40 2z0rJ1 TRP 9 HZ2 -0.02 -0.00 -0.06 -0.04 7.44 7.32 2z0rJ1 TRP 9 HZ3 0.09 0.02 -0.06 -0.04 7.13 7.14 2z0rJ1 TRP 9 HH2 0.01 0.01 -0.06 -0.04 7.19 7.11 2z0rJ1 TYR 10 H 0.22 0.78 0.35 -0.55 8.29 9.09 2z0rJ1 TYR 10 HA 0.10 0.30 0.97 -0.75 4.56 5.17 2z0rJ1 TYR 10 HB2 0.21 -0.02 0.00 -0.04 3.06 3.21 2z0rJ1 TYR 10 HB3 0.11 -0.01 -0.05 -0.04 2.98 2.98 2z0rJ1 TYR 10 HD2 0.10 0.09 -0.39 -0.04 7.15 6.91 2z0rJ1 TYR 10 HE2 0.06 0.07 -0.15 -0.04 6.85 6.79 2z0rJ1 VAL 11 H 0.12 0.65 0.37 -0.55 8.24 8.83 2z0rJ1 VAL 11 HA 0.31 0.15 0.91 -0.75 4.13 4.74 2z0rJ1 VAL 11 HB -0.20 0.05 0.22 -0.04 2.12 2.15 2z0rJ1 VAL 11 HG13 -0.57 -0.01 -0.22 -0.04 0.97 0.12 2z0rJ1 VAL 11 HG23 -0.16 0.04 -0.18 -0.04 0.95 0.60 2z0rJ1 LEU 12 H 0.26 0.15 0.24 -0.55 8.37 8.47 2z0rJ1 LEU 12 HA 0.15 0.39 0.82 -0.75 4.35 4.96 2z0rJ1 LEU 12 HB2 0.27 -0.12 0.13 -0.04 1.64 1.87 2z0rJ1 LEU 12 HB3 0.19 0.08 -0.07 -0.04 1.64 1.80 2z0rJ1 LEU 12 HG 0.13 0.11 -0.11 -0.04 1.64 1.72 2z0rJ1 LEU 12 HD13 0.00 0.01 -0.27 -0.04 0.93 0.63 2z0rJ1 LEU 12 HD23 0.30 -0.01 -0.06 -0.04 0.89 1.08 2z0rJ1 GLU 13 H 0.13 0.66 0.19 -0.55 8.60 9.03 2z0rJ1 GLU 13 HA 0.10 -0.01 0.41 -0.75 4.29 4.03 2z0rJ1 GLU 13 HB2 -0.01 -0.00 -0.14 -0.04 2.09 1.89 2z0rJ1 GLU 13 HB3 0.33 0.03 -0.36 -0.04 1.99 1.94 2z0rJ1 GLU 13 HG2 0.11 0.06 -0.14 -0.04 2.34 2.33 2z0rJ1 GLU 13 HG3 0.06 0.09 -0.29 -0.04 2.34 2.16 2z0rJ1 GLY 14 H -0.02 0.38 0.01 -0.55 8.43 8.26 2z0rJ1 GLY 14 HA2 0.03 0.22 0.96 -0.51 4.01 4.71 2z0rJ1 GLY 14 HA3 0.03 0.03 0.40 -0.51 4.01 3.96 2z0rJ1 ASP 15 H 0.00 0.13 0.16 -0.55 8.40 8.15 2z0rJ1 ASP 15 HA -0.00 0.03 0.51 -0.75 4.63 4.42 2z0rJ1 ASP 15 HB2 -0.01 0.01 0.19 -0.04 2.71 2.86 2z0rJ1 ASP 15 HB3 -0.01 0.05 0.07 -0.04 2.70 2.77 2z0rJ1 PRO 16 HA -0.02 -0.00 0.33 -0.51 4.44 4.23 2z0rJ1 PRO 16 HB2 -0.00 -0.02 0.07 -0.04 2.28 2.29 2z0rJ1 PRO 16 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 2z0rJ1 PRO 16 HG2 0.00 -0.02 0.10 -0.04 2.03 2.07 2z0rJ1 PRO 16 HG3 0.00 0.07 0.12 -0.04 2.03 2.19 2z0rJ1 PRO 16 HD2 -0.00 0.03 0.22 -0.04 3.68 3.89 2z0rJ1 PRO 16 HD3 0.00 0.20 0.31 -0.04 3.65 4.12 2z0rJ1 GLY 17 H -0.05 0.09 0.05 -0.55 8.43 7.98 2z0rJ1 GLY 17 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.84 2z0rJ1 GLY 17 HA3 -0.03 0.14 0.72 -0.51 4.01 4.33 2z0rJ1 GLU 18 H -0.10 0.40 -0.20 -0.55 8.60 8.15 2z0rJ1 GLU 18 HA -0.18 0.18 1.10 -0.75 4.29 4.64 2z0rJ1 GLU 18 HB2 -0.02 -0.03 0.00 -0.04 2.09 2.01 2z0rJ1 GLU 18 HB3 -0.03 -0.03 0.07 -0.04 1.99 1.96 2z0rJ1 GLU 18 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.27 2z0rJ1 GLU 18 HG3 0.03 0.20 -0.08 -0.04 2.34 2.44 2z0rJ1 HIS 19 H 0.18 0.12 0.09 -0.55 8.41 8.25 2z0rJ1 HIS 19 HA 0.11 0.04 0.58 -0.75 4.63 4.60 2z0rJ1 HIS 19 HB2 0.17 -0.02 0.08 -0.04 3.26 3.45 2z0rJ1 HIS 19 HB3 0.21 0.38 0.21 -0.04 3.20 3.95 2z0rJ1 HIS 19 HD2 0.23 0.14 -0.01 -0.04 6.97 7.28 2z0rJ1 HIS 19 HE1 0.04 0.07 0.13 -0.04 7.75 7.94 2z0rJ1 LEU 20 H 0.25 0.10 0.05 -0.55 8.37 8.23 2z0rJ1 LEU 20 HA 0.11 0.14 0.60 -0.75 4.35 4.45 2z0rJ1 LEU 20 HB2 0.17 0.03 0.00 -0.04 1.64 1.80 2z0rJ1 LEU 20 HB3 0.17 -0.09 0.12 -0.04 1.64 1.80 2z0rJ1 LEU 20 HG 0.10 -0.01 -0.30 -0.04 1.64 1.39 2z0rJ1 LEU 20 HD13 0.11 0.00 -0.02 -0.04 0.93 0.97 2z0rJ1 LEU 20 HD23 0.26 -0.00 -0.08 -0.04 0.89 1.02 2z0rJ1 VAL 21 H 0.06 0.24 0.19 -0.55 8.24 8.18 2z0rJ1 VAL 21 HA 0.01 0.29 0.95 -0.75 4.13 4.63 2z0rJ1 VAL 21 HB 0.02 -0.03 0.07 -0.04 2.12 2.15 2z0rJ1 VAL 21 HG13 -0.01 -0.01 -0.27 -0.04 0.97 0.65 2z0rJ1 VAL 21 HG23 0.03 0.03 -0.25 -0.04 0.95 0.72 2z0rJ1 VAL 22 H -0.02 0.93 0.33 -0.55 8.24 8.93 2z0rJ1 VAL 22 HA 0.01 0.15 1.01 -0.75 4.13 4.55 2z0rJ1 VAL 22 HB -0.01 -0.00 -0.06 -0.04 2.12 2.01 2z0rJ1 VAL 22 HG13 -0.08 0.05 0.06 -0.04 0.97 0.96 2z0rJ1 VAL 22 HG23 -0.02 -0.01 -0.12 -0.04 0.95 0.76 2z0rJ1 GLU 23 H 0.00 0.21 0.06 -0.55 8.60 8.32 2z0rJ1 GLU 23 HA -0.02 0.43 0.85 -0.75 4.29 4.80 2z0rJ1 GLU 23 HB2 -0.00 0.03 -0.07 -0.04 2.09 2.01 2z0rJ1 GLU 23 HB3 -0.00 -0.04 0.15 -0.04 1.99 2.05 2z0rJ1 GLU 23 HG2 -0.01 -0.16 -0.36 -0.04 2.34 1.78 2z0rJ1 GLU 23 HG3 -0.01 0.09 -0.31 -0.04 2.34 2.07 2z0rJ1 ALA 24 H -0.02 0.56 0.07 -0.55 8.40 8.46 2z0rJ1 ALA 24 HA -0.01 0.11 0.92 -0.75 4.34 4.62 2z0rJ1 ALA 24 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.35 2z0rJ1 LEU 25 H -0.00 0.18 0.12 -0.55 8.37 8.12 2z0rJ1 LEU 25 HA -0.00 0.03 0.33 -0.75 4.35 3.95 2z0rJ1 LEU 25 HB2 -0.01 0.20 0.16 -0.04 1.64 1.95 2z0rJ1 LEU 25 HB3 -0.01 -0.01 0.21 -0.04 1.64 1.79 2z0rJ1 LEU 25 HG -0.01 -0.08 -0.32 -0.04 1.64 1.19 2z0rJ1 LEU 25 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 2z0rJ1 LEU 25 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 2z0rJ1 GLY 26 H -0.01 0.09 -0.37 -0.55 8.43 7.60 2z0rJ1 GLY 26 HA2 -0.01 0.01 0.24 -0.51 4.01 3.74 2z0rJ1 GLY 26 HA3 -0.01 0.12 0.46 -0.51 4.01 4.07 2z0rJ1 GLU 27 H -0.02 0.35 -0.72 -0.55 8.60 7.66 2z0rJ1 GLU 27 HA -0.02 0.01 0.48 -0.75 4.29 4.00 2z0rJ1 GLU 27 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 2z0rJ1 GLU 27 HB3 -0.03 0.10 0.13 -0.04 1.99 2.14 2z0rJ1 GLU 27 HG2 -0.04 0.03 -0.29 -0.04 2.34 2.00 2z0rJ1 GLU 27 HG3 -0.03 -0.04 -0.00 -0.04 2.34 2.22 2z0rJ1 ARG 28 H -0.03 0.13 0.25 -0.55 8.46 8.27 2z0rJ1 ARG 28 HA -0.03 0.20 0.83 -0.75 4.34 4.59 2z0rJ1 ARG 28 HB2 -0.03 0.01 0.26 -0.04 1.90 2.10 2z0rJ1 ARG 28 HB3 -0.02 0.03 -0.06 -0.04 1.80 1.71 2z0rJ1 ARG 28 HG2 -0.01 -0.05 -0.11 -0.04 1.67 1.46 2z0rJ1 ARG 28 HG3 -0.02 0.08 0.01 -0.04 1.67 1.70 2z0rJ1 ARG 28 HD2 -0.01 -0.06 0.03 -0.04 3.22 3.14 2z0rJ1 ARG 28 HD3 -0.02 0.19 0.02 -0.04 3.22 3.37 2z0rJ1 LEU 29 H -0.04 0.70 0.34 -0.55 8.37 8.82 2z0rJ1 LEU 29 HA -0.07 0.29 1.09 -0.75 4.35 4.91 2z0rJ1 LEU 29 HB2 -0.10 -0.00 -0.00 -0.04 1.64 1.49 2z0rJ1 LEU 29 HB3 -0.11 -0.04 -0.02 -0.04 1.64 1.44 2z0rJ1 LEU 29 HG -0.06 -0.07 -0.48 -0.04 1.64 0.99 2z0rJ1 LEU 29 HD13 -0.06 0.03 0.02 -0.04 0.93 0.88 2z0rJ1 LEU 29 HD23 -0.08 -0.02 -0.11 -0.04 0.89 0.64 2z0rJ1 SER 30 H -0.10 0.32 0.33 -0.55 8.46 8.46 2z0rJ1 SER 30 HA -0.04 0.35 1.01 -0.75 4.49 5.05 2z0rJ1 SER 30 HB2 -0.05 0.01 0.01 -0.04 3.95 3.88 2z0rJ1 SER 30 HB3 -0.07 -0.04 0.05 -0.04 3.93 3.83 2z0rJ1 GLY 31 H -0.05 0.24 0.24 -0.55 8.43 8.32 2z0rJ1 GLY 31 HA2 -0.51 0.16 1.04 -0.51 4.01 4.19 2z0rJ1 GLY 31 HA3 -0.71 0.03 0.29 -0.51 4.01 3.12 2z0rJ1 ILE 32 H -0.78 0.28 0.23 -0.55 8.25 7.43 2z0rJ1 ILE 32 HA -0.31 0.27 1.01 -0.75 4.18 4.40 2z0rJ1 ILE 32 HB -0.56 -0.00 0.05 -0.04 1.89 1.34 2z0rJ1 ILE 32 HG12 -0.36 0.08 -0.08 -0.04 1.49 1.09 2z0rJ1 ILE 32 HG13 -0.26 -0.09 -0.39 -0.04 1.21 0.43 2z0rJ1 ILE 32 HG23 -0.85 -0.01 -0.19 -0.04 0.93 -0.17 2z0rJ1 ILE 32 HD13 -0.78 0.01 -0.12 -0.04 0.88 -0.06 2z0rJ1 TRP 33 H 0.21 1.00 0.42 -0.55 7.97 9.06 2z0rJ1 TRP 33 HA -0.05 0.05 1.11 -0.75 4.62 4.98 2z0rJ1 TRP 33 HB2 0.07 0.11 0.13 -0.04 3.23 3.50 2z0rJ1 TRP 33 HB3 0.03 -0.11 0.10 -0.04 3.23 3.21 2z0rJ1 TRP 33 HD1 -0.01 -0.07 -0.07 -0.04 7.22 7.03 2z0rJ1 TRP 33 HE1 0.00 0.54 -0.02 -0.04 10.20 10.69 2z0rJ1 TRP 33 HE3 -0.06 0.20 -0.11 -0.04 7.59 7.58 2z0rJ1 TRP 33 HZ2 -0.82 0.07 -0.08 -0.04 7.44 6.57 2z0rJ1 TRP 33 HZ3 -0.15 -0.00 -0.07 -0.04 7.13 6.87 2z0rJ1 TRP 33 HH2 -0.92 0.05 -0.09 -0.04 7.19 6.19 2z0rJ1 THR 34 H 0.16 0.15 0.19 -0.55 8.28 8.23 2z0rJ1 THR 34 HA 0.22 0.28 0.70 -0.75 4.39 4.83 2z0rJ1 THR 34 HB 0.04 0.01 0.04 -0.04 4.32 4.37 2z0rJ1 THR 34 HG23 0.09 -0.02 -0.04 -0.04 1.22 1.21 2z0rJ1 SER 35 H 0.26 0.12 -0.13 -0.55 8.46 8.17 2z0rJ1 SER 35 HA 0.06 0.23 0.65 -0.75 4.49 4.67 2z0rJ1 SER 35 HB2 -0.03 0.01 0.14 -0.04 3.95 4.02 2z0rJ1 SER 35 HB3 0.07 0.18 -0.15 -0.04 3.93 3.98 2z0rJ1 ARG 36 H -0.69 0.24 0.10 -0.55 8.46 7.56 2z0rJ1 ARG 36 HA -0.73 0.13 0.39 -0.75 4.34 3.37 2z0rJ1 ARG 36 HB2 -0.84 0.04 0.07 -0.04 1.90 1.14 2z0rJ1 ARG 36 HB3 -0.31 0.02 0.04 -0.04 1.80 1.51 2z0rJ1 ARG 36 HG2 -0.17 -0.01 -0.04 -0.04 1.67 1.41 2z0rJ1 ARG 36 HG3 -0.18 0.03 -0.02 -0.04 1.67 1.45 2z0rJ1 ARG 36 HD2 -0.02 0.05 -0.04 -0.04 3.22 3.17 2z0rJ1 ARG 36 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 2z0rJ1 GLU 37 H -0.18 0.07 -0.19 -0.55 8.60 7.76 2z0rJ1 GLU 37 HA -0.10 0.13 0.36 -0.75 4.29 3.92 2z0rJ1 GLU 37 HB2 -0.05 -0.05 0.07 -0.04 2.09 2.02 2z0rJ1 GLU 37 HB3 -0.04 0.09 -0.04 -0.04 1.99 1.95 2z0rJ1 GLU 37 HG2 -0.04 0.07 0.01 -0.04 2.34 2.34 2z0rJ1 GLU 37 HG3 -0.06 0.05 0.01 -0.04 2.34 2.31 2z0rJ1 LEU 38 H -0.04 0.10 -0.13 -0.55 8.37 7.75 2z0rJ1 LEU 38 HA -0.02 0.12 0.44 -0.75 4.35 4.13 2z0rJ1 LEU 38 HB2 0.10 -0.07 0.11 -0.04 1.64 1.74 2z0rJ1 LEU 38 HB3 0.31 0.02 -0.03 -0.04 1.64 1.90 2z0rJ1 LEU 38 HG 0.08 -0.02 0.00 -0.04 1.64 1.67 2z0rJ1 LEU 38 HD13 0.27 0.01 -0.12 -0.04 0.93 1.05 2z0rJ1 LEU 38 HD23 0.13 0.02 0.05 -0.04 0.89 1.06 2z0rJ1 ALA 39 H -0.22 0.28 -0.29 -0.55 8.40 7.63 2z0rJ1 ALA 39 HA -1.77 0.09 0.39 -0.75 4.34 2.31 2z0rJ1 ALA 39 HB3 -0.19 0.02 0.01 -0.04 1.41 1.21 2z0rJ1 GLU 40 H -0.21 0.38 -0.30 -0.55 8.60 7.93 2z0rJ1 GLU 40 HA -0.13 0.07 0.59 -0.75 4.29 4.07 2z0rJ1 GLU 40 HB2 -0.11 0.07 0.14 -0.04 2.09 2.15 2z0rJ1 GLU 40 HB3 -0.08 -0.04 0.02 -0.04 1.99 1.85 2z0rJ1 GLU 40 HG2 -0.08 -0.04 0.01 -0.04 2.34 2.18 2z0rJ1 GLU 40 HG3 -0.13 0.23 0.07 -0.04 2.34 2.46 2z0rJ1 ALA 41 H -0.11 0.46 -0.08 -0.55 8.40 8.13 2z0rJ1 ALA 41 HA -0.01 0.03 0.47 -0.75 4.34 4.08 2z0rJ1 ALA 41 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2z0rJ1 PHE 42 H -0.06 0.49 -0.20 -0.55 8.34 8.01 2z0rJ1 PHE 42 HA 0.12 0.03 0.34 -0.75 4.62 4.35 2z0rJ1 PHE 42 HB2 -0.12 0.09 0.07 -0.04 3.15 3.15 2z0rJ1 PHE 42 HB3 -0.68 0.07 0.08 -0.04 3.06 2.49 2z0rJ1 PHE 42 HD2 0.07 0.01 -0.19 -0.04 7.28 7.14 2z0rJ1 PHE 42 HE2 -0.07 0.00 -0.11 -0.04 7.38 7.16 2z0rJ1 PHE 42 HZ -0.30 0.01 -0.10 -0.04 7.32 6.88 2z0rJ1 LEU 43 H -0.05 0.32 -0.29 -0.55 8.37 7.80 2z0rJ1 LEU 43 HA -0.07 0.10 0.35 -0.75 4.35 3.97 2z0rJ1 LEU 43 HB2 -0.02 0.07 0.11 -0.04 1.64 1.76 2z0rJ1 LEU 43 HB3 -0.07 0.05 0.12 -0.04 1.64 1.71 2z0rJ1 LEU 43 HG -0.04 -0.03 -0.18 -0.04 1.64 1.34 2z0rJ1 LEU 43 HD13 0.04 0.02 0.01 -0.04 0.93 0.96 2z0rJ1 LEU 43 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 2z0rJ1 ALA 44 H -0.08 0.46 -0.32 -0.55 8.40 7.91 2z0rJ1 ALA 44 HA -0.16 -0.03 0.36 -0.75 4.34 3.76 2z0rJ1 ALA 44 HB3 -0.16 0.03 0.11 -0.04 1.41 1.35 2z0rJ1 HIS 45 H -0.08 0.35 -0.52 -0.55 8.41 7.62 2z0rJ1 HIS 45 HA -0.24 0.12 0.86 -0.75 4.63 4.61 2z0rJ1 HIS 45 HB2 -0.21 0.10 0.09 -0.04 3.26 3.21 2z0rJ1 HIS 45 HB3 -0.39 -0.07 0.15 -0.04 3.20 2.84 2z0rJ1 HIS 45 HD2 -0.12 -0.02 0.02 -0.04 6.97 6.80 2z0rJ1 HIS 45 HE1 -0.05 -0.06 -0.04 -0.04 7.75 7.56 2z0rJ1 HIS 46 H -0.20 0.43 -0.43 -0.55 8.41 7.66 2z0rJ1 HIS 46 HA -0.17 0.14 0.78 -0.75 4.63 4.63 2z0rJ1 HIS 46 HB2 -0.54 -0.02 0.10 -0.04 3.26 2.76 2z0rJ1 HIS 46 HB3 -0.17 -0.06 0.13 -0.04 3.20 3.05 2z0rJ1 HIS 46 HD2 -0.05 -0.04 -0.00 -0.04 6.97 6.83 2z0rJ1 HIS 46 HE1 -0.07 -0.13 -0.04 -0.04 7.75 7.46 2z0rJ1 PRO 47 HA -0.13 0.04 0.49 -0.51 4.44 4.33 2z0rJ1 PRO 47 HB2 -0.97 0.00 -0.04 -0.04 2.28 1.24 2z0rJ1 PRO 47 HB3 -0.29 -0.04 0.12 -0.04 2.02 1.77 2z0rJ1 PRO 47 HG2 -0.30 0.01 0.01 -0.04 2.03 1.71 2z0rJ1 PRO 47 HG3 -0.22 0.13 -0.00 -0.04 2.03 1.89 2z0rJ1 PRO 47 HD2 -0.30 0.08 -0.06 -0.04 3.68 3.36 2z0rJ1 PRO 47 HD3 -0.26 0.09 -0.57 -0.04 3.65 2.87 2z0rJ1 HIS 48 H -0.01 0.10 0.15 -0.55 8.41 8.11 2z0rJ1 HIS 48 HA 0.01 -0.03 0.36 -0.75 4.63 4.21 2z0rJ1 HIS 48 HB2 0.01 0.26 0.06 -0.04 3.26 3.54 2z0rJ1 HIS 48 HB3 0.01 -0.03 0.16 -0.04 3.20 3.30 2z0rJ1 HIS 48 HD2 -0.01 -0.02 0.03 -0.04 6.97 6.92 2z0rJ1 HIS 48 HE1 -0.02 0.00 -0.05 -0.04 7.75 7.64 2z0rJ1 LEU 49 H 0.06 0.15 -0.35 -0.55 8.37 7.69 2z0rJ1 LEU 49 HA 0.08 0.22 0.83 -0.75 4.35 4.72 2z0rJ1 LEU 49 HB2 0.09 0.05 -0.02 -0.04 1.64 1.72 2z0rJ1 LEU 49 HB3 0.09 -0.03 0.11 -0.04 1.64 1.77 2z0rJ1 LEU 49 HG 0.08 0.21 -0.27 -0.04 1.64 1.62 2z0rJ1 LEU 49 HD13 0.13 0.01 -0.04 -0.04 0.93 0.99 2z0rJ1 LEU 49 HD23 0.09 0.00 -0.08 -0.04 0.89 0.86 2z0rJ1 GLY 50 H 0.07 -0.03 -0.28 -0.55 8.43 7.64 2z0rJ1 GLY 50 HA2 0.04 0.01 0.16 -0.51 4.01 3.71 2z0rJ1 GLY 50 HA3 0.04 0.09 0.18 -0.51 4.01 3.82 2z0rJ1 ARG 52 HA 0.03 -0.13 0.26 -0.75 4.34 3.75 2z0rJ1 ARG 52 HB2 0.03 -0.06 0.04 -0.04 1.90 1.87 2z0rJ1 ARG 52 HB3 0.03 -0.06 -0.06 -0.04 1.80 1.68 2z0rJ1 ARG 52 HG2 0.04 -0.03 0.00 -0.04 1.67 1.64 2z0rJ1 ARG 52 HG3 0.06 0.16 0.20 -0.04 1.67 2.04 2z0rJ1 ARG 52 HD2 0.05 0.27 -0.42 -0.04 3.22 3.09 2z0rJ1 ARG 52 HD3 0.04 -0.09 -0.05 -0.04 3.22 3.07 2z0rJ1 VAL 53 H 0.02 -0.00 0.10 -0.55 8.24 7.82 2z0rJ1 VAL 53 HA 0.08 0.26 0.56 -0.75 4.13 4.27 2z0rJ1 VAL 53 HB 0.03 -0.06 0.05 -0.04 2.12 2.10 2z0rJ1 VAL 53 HG13 0.14 -0.03 -0.14 -0.04 0.97 0.90 2z0rJ1 VAL 53 HG23 -0.07 -0.01 -0.12 -0.04 0.95 0.70 2z0rJ1 SER 54 H 0.13 0.70 0.44 -0.55 8.46 9.19 2z0rJ1 SER 54 HA 0.09 0.09 0.85 -0.75 4.49 4.77 2z0rJ1 SER 54 HB2 0.09 0.12 -0.16 -0.04 3.95 3.96 2z0rJ1 SER 54 HB3 0.10 -0.00 -0.08 -0.04 3.93 3.90 2z0rJ1 ALA 55 H 0.05 0.14 0.14 -0.55 8.40 8.19 2z0rJ1 ALA 55 HA -0.21 0.30 0.88 -0.75 4.34 4.55 2z0rJ1 ALA 55 HB3 0.00 -0.02 0.02 -0.04 1.41 1.38 2z0rJ1 LEU 56 H -0.21 0.78 0.27 -0.55 8.37 8.65 2z0rJ1 LEU 56 HA -0.07 0.08 0.91 -0.75 4.35 4.51 2z0rJ1 LEU 56 HB2 -0.00 -0.03 0.19 -0.04 1.64 1.77 2z0rJ1 LEU 56 HB3 -0.08 -0.07 -0.14 -0.04 1.64 1.31 2z0rJ1 LEU 56 HG -0.06 0.09 -0.30 -0.04 1.64 1.33 2z0rJ1 LEU 56 HD13 -0.10 0.01 -0.13 -0.04 0.93 0.68 2z0rJ1 LEU 56 HD23 0.01 0.06 -0.26 -0.04 0.89 0.66 2z0rJ1 GLU 57 H -0.10 0.11 0.07 -0.55 8.60 8.14 2z0rJ1 GLU 57 HA -0.16 0.20 0.89 -0.75 4.29 4.47 2z0rJ1 GLU 57 HB2 -0.07 -0.00 0.01 -0.04 2.09 1.98 2z0rJ1 GLU 57 HB3 -0.07 -0.04 0.10 -0.04 1.99 1.95 2z0rJ1 GLU 57 HG2 -0.06 -0.01 -0.17 -0.04 2.34 2.05 2z0rJ1 GLU 57 HG3 -0.07 0.04 0.05 -0.04 2.34 2.32 2z0rJ1 SER 58 H -0.10 -0.02 0.12 -0.55 8.46 7.92 2z0rJ1 SER 58 HA -0.11 0.25 0.63 -0.75 4.49 4.50 2z0rJ1 SER 58 HB2 -0.07 -0.03 0.17 -0.04 3.95 3.99 2z0rJ1 SER 58 HB3 -0.06 0.10 0.13 -0.04 3.93 4.06 2z0rJ1 ARG 59 H -0.11 0.19 0.20 -0.55 8.46 8.20 2z0rJ1 ARG 59 HA -0.21 0.19 0.44 -0.75 4.34 4.00 2z0rJ1 ARG 59 HB2 -0.08 -0.07 0.10 -0.04 1.90 1.81 2z0rJ1 ARG 59 HB3 -0.10 0.22 0.15 -0.04 1.80 2.03 2z0rJ1 ARG 59 HG2 -0.11 -0.07 0.16 -0.04 1.67 1.61 2z0rJ1 ARG 59 HG3 -0.07 -0.03 0.12 -0.04 1.67 1.65 2z0rJ1 ARG 59 HD2 -0.07 0.01 0.11 -0.04 3.22 3.23 2z0rJ1 ARG 59 HD3 -0.12 0.12 0.12 -0.04 3.22 3.29 2z0rJ1 ALA 60 H -0.07 0.02 -0.16 -0.55 8.40 7.65 2z0rJ1 ALA 60 HA -0.03 0.14 0.39 -0.75 4.34 4.09 2z0rJ1 ALA 60 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 2z0rJ1 LEU 61 H -0.06 0.02 -0.16 -0.55 8.37 7.62 2z0rJ1 LEU 61 HA 0.02 0.09 0.37 -0.75 4.35 4.08 2z0rJ1 LEU 61 HB2 -0.07 -0.00 0.07 -0.04 1.64 1.59 2z0rJ1 LEU 61 HB3 -0.01 0.11 0.02 -0.04 1.64 1.71 2z0rJ1 LEU 61 HG -0.03 -0.11 0.09 -0.04 1.64 1.55 2z0rJ1 LEU 61 HD13 -0.03 -0.02 0.13 -0.04 0.93 0.97 2z0rJ1 LEU 61 HD23 0.01 0.03 0.01 -0.04 0.89 0.90 2z0rJ1 LYS 62 H -0.15 0.42 -0.34 -0.55 8.42 7.79 2z0rJ1 LYS 62 HA 0.02 0.04 0.41 -0.75 4.32 4.04 2z0rJ1 LYS 62 HB2 -0.39 0.09 0.11 -0.04 1.87 1.63 2z0rJ1 LYS 62 HB3 -0.84 -0.01 -0.02 -0.04 1.79 0.89 2z0rJ1 LYS 62 HG2 -0.72 -0.05 -0.04 -0.04 1.46 0.62 2z0rJ1 LYS 62 HG3 -0.42 0.12 -0.17 -0.04 1.46 0.94 2z0rJ1 LYS 62 HD2 -0.69 -0.04 -0.14 -0.04 1.69 0.77 2z0rJ1 LYS 62 HD3 -2.03 -0.03 -0.05 -0.04 1.68 -0.47 2z0rJ1 LYS 62 HE2 -1.13 -0.06 0.09 -0.04 2.99 1.85 2z0rJ1 LYS 62 HE3 -0.50 -0.00 -0.16 -0.04 2.99 2.28 2z0rJ1 GLU 63 H -0.07 0.64 -0.07 -0.55 8.60 8.56 2z0rJ1 GLU 63 HA 0.04 0.03 0.40 -0.75 4.29 4.00 2z0rJ1 GLU 63 HB2 -0.03 0.20 0.20 -0.04 2.09 2.42 2z0rJ1 GLU 63 HB3 0.00 -0.03 -0.06 -0.04 1.99 1.86 2z0rJ1 GLU 63 HG2 0.01 -0.04 0.02 -0.04 2.34 2.30 2z0rJ1 GLU 63 HG3 -0.03 0.06 -0.02 -0.04 2.34 2.31 2z0rJ1 ALA 64 H 0.04 0.60 -0.19 -0.55 8.40 8.30 2z0rJ1 ALA 64 HA 0.04 0.02 0.39 -0.75 4.34 4.04 2z0rJ1 ALA 64 HB3 0.06 0.01 0.06 -0.04 1.41 1.50 2z0rJ1 TYR 65 H 0.20 0.38 -0.37 -0.55 8.29 7.95 2z0rJ1 TYR 65 HA 0.05 0.09 0.53 -0.75 4.56 4.48 2z0rJ1 TYR 65 HB2 0.05 0.01 0.09 -0.04 3.06 3.17 2z0rJ1 TYR 65 HB3 0.11 0.16 0.21 -0.04 2.98 3.42 2z0rJ1 TYR 65 HD2 -0.18 0.03 -0.05 -0.04 7.15 6.92 2z0rJ1 TYR 65 HE2 -0.52 0.00 -0.05 -0.04 6.85 6.25 2z0rJ1 LEU 66 H 0.20 0.59 0.00 -0.55 8.37 8.62 2z0rJ1 LEU 66 HA -0.16 0.01 0.32 -0.75 4.35 3.76 2z0rJ1 LEU 66 HB2 0.10 0.08 0.08 -0.04 1.64 1.86 2z0rJ1 LEU 66 HB3 0.06 -0.04 -0.04 -0.04 1.64 1.58 2z0rJ1 LEU 66 HG 0.50 0.21 0.03 -0.04 1.64 2.33 2z0rJ1 LEU 66 HD13 0.33 -0.03 -0.25 -0.04 0.93 0.95 2z0rJ1 LEU 66 HD23 0.19 -0.02 -0.08 -0.04 0.89 0.94 2z0rJ1 ARG 67 H 0.01 0.56 -0.28 -0.55 8.46 8.20 2z0rJ1 ARG 67 HA -0.01 0.02 0.55 -0.75 4.34 4.14 2z0rJ1 ARG 67 HB2 0.02 0.09 0.10 -0.04 1.90 2.05 2z0rJ1 ARG 67 HB3 0.00 -0.03 -0.00 -0.04 1.80 1.73 2z0rJ1 ARG 67 HG2 0.00 -0.04 0.00 -0.04 1.67 1.59 2z0rJ1 ARG 67 HG3 0.01 0.03 -0.02 -0.04 1.67 1.65 2z0rJ1 ARG 67 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.09 2z0rJ1 ARG 67 HD3 0.01 -0.02 -0.11 -0.04 3.22 3.07 2z0rJ1 ALA 68 H -0.03 0.29 -0.41 -0.55 8.40 7.70 2z0rJ1 ALA 68 HA 0.01 -0.02 0.42 -0.75 4.34 4.00 2z0rJ1 ALA 68 HB3 0.08 0.07 0.22 -0.04 1.41 1.73 2z0rJ1 LEU 69 H -0.23 0.44 -0.10 -0.55 8.37 7.93 2z0rJ1 LEU 69 HA -0.09 0.01 0.32 -0.75 4.35 3.85 2z0rJ1 LEU 69 HB2 -0.23 0.07 0.02 -0.04 1.64 1.46 2z0rJ1 LEU 69 HB3 -0.16 -0.04 -0.08 -0.04 1.64 1.32 2z0rJ1 LEU 69 HG -0.93 0.13 -0.03 -0.04 1.64 0.77 2z0rJ1 LEU 69 HD13 -0.33 -0.03 -0.12 -0.04 0.93 0.41 2z0rJ1 LEU 69 HD23 -0.18 -0.02 -0.06 -0.04 0.89 0.59 2z0rJ1 GLY 70 H -0.07 0.30 -0.46 -0.55 8.43 7.65 2z0rJ1 GLY 70 HA2 -0.04 0.02 0.18 -0.51 4.01 3.65 2z0rJ1 GLY 70 HA3 -0.03 -0.00 0.22 -0.51 4.01 3.69 2z0rJ1 LEU 72 HA -0.01 -0.11 0.26 -0.75 4.35 3.74 2z0rJ1 LEU 72 HB2 -0.01 0.05 0.07 -0.04 1.64 1.71 2z0rJ1 LEU 72 HB3 -0.00 -0.10 0.12 -0.04 1.64 1.62 2z0rJ1 LEU 72 HG 0.00 0.23 0.14 -0.04 1.64 1.97 2z0rJ1 LEU 72 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 2z0rJ1 LEU 72 HD23 0.00 -0.04 0.05 -0.04 0.89 0.86 2z0rJ1 GLN 73 H -0.02 0.49 0.81 -0.55 8.47 9.21 2z0rJ1 GLN 73 HA -0.02 0.01 0.36 -0.75 4.36 3.96 2z0rJ1 GLN 73 HB2 -0.01 0.27 0.11 -0.04 2.15 2.48 2z0rJ1 GLN 73 HB3 -0.01 -0.13 0.23 -0.04 2.02 2.06 2z0rJ1 GLN 73 HG2 -0.01 -0.01 -0.26 -0.04 2.40 2.09 2z0rJ1 GLN 73 HG3 -0.01 -0.06 -0.06 -0.04 2.39 2.22 2z0rJ1 GLN 73 HE21 -0.01 -0.07 0.04 -0.04 6.97 6.89 2z0rJ1 GLN 73 HE22 -0.01 0.09 0.06 -0.04 7.69 7.80 2z0rJ1 VAL 74 H -0.04 0.64 -0.47 -0.55 8.24 7.82 2z0rJ1 VAL 74 HA -0.04 0.04 0.54 -0.75 4.13 3.92 2z0rJ1 VAL 74 HB -0.08 -0.05 -0.06 -0.04 2.12 1.89 2z0rJ1 VAL 74 HG13 -0.07 -0.03 -0.18 -0.04 0.97 0.64 2z0rJ1 VAL 74 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.74 2z0rJ1 GLU 75 H -0.04 0.26 0.31 -0.55 8.60 8.58 2z0rJ1 GLU 75 HA -0.03 0.06 0.56 -0.75 4.29 4.12 2z0rJ1 GLU 75 HB2 -0.03 0.02 0.20 -0.04 2.09 2.23 2z0rJ1 GLU 75 HB3 -0.03 -0.11 0.06 -0.04 1.99 1.87 2z0rJ1 GLU 75 HG2 -0.02 0.24 0.08 -0.04 2.34 2.59 2z0rJ1 GLU 75 HG3 -0.02 -0.04 0.09 -0.04 2.34 2.33 2z0rJ1 ALA 76 H -0.06 0.36 0.17 -0.55 8.40 8.33 2z0rJ1 ALA 76 HA -0.07 0.13 1.00 -0.75 4.34 4.64 2z0rJ1 ALA 76 HB3 -0.06 -0.02 -0.09 -0.04 1.41 1.20 2z0rJ1 VAL 77 H -0.11 0.39 0.22 -0.55 8.24 8.19 2z0rJ1 VAL 77 HA -0.15 0.18 0.73 -0.75 4.13 4.13 2z0rJ1 VAL 77 HB -0.17 0.05 -0.04 -0.04 2.12 1.92 2z0rJ1 VAL 77 HG13 -0.28 0.02 -0.18 -0.04 0.97 0.48 2z0rJ1 VAL 77 HG23 -0.10 -0.02 -0.34 -0.04 0.95 0.44 2z0rJ1 VAL 79 HA -0.44 0.00 0.36 -0.75 4.13 3.31 2z0rJ1 VAL 79 HB -0.16 -0.02 0.07 -0.04 2.12 1.97 2z0rJ1 VAL 79 HG13 -0.18 -0.02 -0.19 -0.04 0.97 0.53 2z0rJ1 VAL 79 HG23 -0.26 0.00 -0.30 -0.04 0.95 0.35 2z0rJ1 ASP 80 H -0.60 0.63 0.39 -0.55 8.40 8.26 2z0rJ1 ASP 80 HA -0.21 -0.10 0.41 -0.75 4.63 3.98 2z0rJ1 ASP 80 HB2 -0.05 0.20 -0.11 -0.04 2.71 2.70 2z0rJ1 ASP 80 HB3 0.05 -0.03 0.19 -0.04 2.70 2.87 2z0rJ1 TYR 81 H -0.41 0.03 -0.06 -0.55 8.29 7.29 2z0rJ1 TYR 81 HA -0.01 0.12 0.42 -0.75 4.56 4.33 2z0rJ1 TYR 81 HB2 -0.18 0.06 -0.01 -0.04 3.06 2.89 2z0rJ1 TYR 81 HB3 0.05 -0.09 0.01 -0.04 2.98 2.91 2z0rJ1 TYR 81 HD2 0.21 -0.01 -0.13 -0.04 7.15 7.18 2z0rJ1 TYR 81 HE2 0.20 0.09 -0.09 -0.04 6.85 7.00 2z0rJ1 ARG 82 H -0.43 0.23 0.15 -0.55 8.46 7.86 2z0rJ1 ARG 82 HA -0.06 0.14 0.79 -0.75 4.34 4.45 2z0rJ1 ARG 82 HB2 -0.16 -0.03 0.10 -0.04 1.90 1.77 2z0rJ1 ARG 82 HB3 -0.10 0.03 -0.01 -0.04 1.80 1.69 2z0rJ1 ARG 82 HG2 0.00 -0.05 -0.05 -0.04 1.67 1.53 2z0rJ1 ARG 82 HG3 -0.02 0.17 -0.11 -0.04 1.67 1.67 2z0rJ1 ARG 82 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.13 2z0rJ1 ARG 82 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.11 2z0rJ1 PRO 83 HA 0.09 0.00 0.37 -0.51 4.44 4.40 2z0rJ1 PRO 83 HB2 -0.20 -0.01 0.01 -0.04 2.28 2.04 2z0rJ1 PRO 83 HB3 -0.04 0.07 0.04 -0.04 2.02 2.06 2z0rJ1 PRO 83 HG2 0.07 0.06 -0.20 -0.04 2.03 1.91 2z0rJ1 PRO 83 HG3 0.29 0.05 0.00 -0.04 2.03 2.33 2z0rJ1 PRO 83 HD2 -0.02 0.04 0.12 -0.04 3.68 3.78 2z0rJ1 PRO 83 HD3 0.11 0.25 0.19 -0.04 3.65 4.16 2z0rJ1 GLY 84 H 0.14 0.12 0.16 -0.55 8.43 8.31 2z0rJ1 GLY 84 HA2 0.03 -0.01 0.33 -0.51 4.01 3.85 2z0rJ1 GLY 84 HA3 -0.04 0.04 0.40 -0.51 4.01 3.90 2z0rJ1 THR 85 H -0.08 0.37 -0.12 -0.55 8.28 7.90 2z0rJ1 THR 85 HA 0.05 0.16 1.03 -0.75 4.39 4.87 2z0rJ1 THR 85 HB -0.04 0.01 -0.08 -0.04 4.32 4.16 2z0rJ1 THR 85 HG23 -0.14 0.24 -0.00 -0.04 1.22 1.27 2z0rJ1 HIS 86 H 0.28 0.03 0.15 -0.55 8.41 8.33 2z0rJ1 HIS 86 HA 0.08 0.12 0.53 -0.75 4.63 4.60 2z0rJ1 HIS 86 HB2 0.03 -0.12 0.19 -0.04 3.26 3.32 2z0rJ1 HIS 86 HB3 0.03 0.01 -0.00 -0.04 3.20 3.19 2z0rJ1 HIS 86 HD2 0.02 -0.00 -0.00 -0.04 6.97 6.94 2z0rJ1 HIS 86 HE1 0.02 0.02 0.01 -0.04 7.75 7.75 2z0rJ1 ARG 87 H 0.15 -0.04 0.09 -0.55 8.46 8.10 2z0rJ1 ARG 87 HA 0.08 0.06 0.36 -0.75 4.34 4.08 2z0rJ1 ARG 87 HB2 0.05 -0.03 0.11 -0.04 1.90 1.98 2z0rJ1 ARG 87 HB3 0.05 0.00 0.03 -0.04 1.80 1.84 2z0rJ1 ARG 87 HG2 0.03 0.02 -0.09 -0.04 1.67 1.59 2z0rJ1 ARG 87 HG3 0.03 -0.00 0.03 -0.04 1.67 1.68 2z0rJ1 ARG 87 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 2z0rJ1 ARG 87 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 2z0rJ1 ALA 88 H 0.04 0.08 -0.04 -0.55 8.40 7.93 2z0rJ1 ALA 88 HA 0.06 0.04 0.35 -0.75 4.34 4.03 2z0rJ1 ALA 88 HB3 0.17 0.08 -0.04 -0.04 1.41 1.57 2z0rJ1 GLN 89 H -0.02 0.17 0.10 -0.55 8.47 8.17 2z0rJ1 GLN 89 HA -0.03 -0.04 0.55 -0.75 4.36 4.08 2z0rJ1 GLN 89 HB2 -0.05 0.10 0.16 -0.04 2.15 2.31 2z0rJ1 GLN 89 HB3 -0.05 0.05 0.03 -0.04 2.02 2.01 2z0rJ1 GLN 89 HG2 -0.02 -0.01 0.06 -0.04 2.40 2.38 2z0rJ1 GLN 89 HG3 -0.01 -0.09 0.05 -0.04 2.39 2.29 2z0rJ1 GLN 89 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 2z0rJ1 GLN 89 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 2z0rJ1 VAL 90 H -0.05 0.05 0.24 -0.55 8.24 7.93 2z0rJ1 VAL 90 HA -0.11 0.48 0.91 -0.75 4.13 4.65 2z0rJ1 VAL 90 HB -0.05 -0.08 0.07 -0.04 2.12 2.01 2z0rJ1 VAL 90 HG13 -0.07 -0.03 -0.10 -0.04 0.97 0.73 2z0rJ1 VAL 90 HG23 -0.06 0.04 -0.12 -0.04 0.95 0.76 2z0rJ1 ALA 91 H -0.12 0.58 0.31 -0.55 8.40 8.62 2z0rJ1 ALA 91 HA -0.06 0.08 0.88 -0.75 4.34 4.49 2z0rJ1 ALA 91 HB3 -0.12 0.02 -0.03 -0.04 1.41 1.24 2z0rJ1 ARG 92 H -0.04 0.13 0.15 -0.55 8.46 8.15 2z0rJ1 ARG 92 HA -0.05 0.21 0.68 -0.75 4.34 4.43 2z0rJ1 ARG 92 HB2 -0.02 -0.13 0.14 -0.04 1.90 1.85 2z0rJ1 ARG 92 HB3 -0.02 0.02 0.15 -0.04 1.80 1.90 2z0rJ1 ARG 92 HG2 -0.03 0.07 0.02 -0.04 1.67 1.68 2z0rJ1 ARG 92 HG3 -0.03 -0.00 0.08 -0.04 1.67 1.68 2z0rJ1 ARG 92 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.17 2z0rJ1 ARG 92 HD3 -0.02 0.02 0.04 -0.04 3.22 3.23 2z0rJ1 VAL 93 H -0.04 0.88 0.38 -0.55 8.24 8.91 2z0rJ1 VAL 93 HA -0.02 0.05 0.39 -0.75 4.13 3.80 2z0rJ1 VAL 93 HB -0.03 0.01 0.13 -0.04 2.12 2.19 2z0rJ1 VAL 93 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.79 2z0rJ1 VAL 93 HG23 -0.07 0.08 -0.29 -0.04 0.95 0.63 2z0rJ1 LYS 94 H -0.01 0.17 0.00 -0.55 8.42 8.03 2z0rJ1 LYS 94 HA 0.00 0.10 0.33 -0.75 4.32 4.00 2z0rJ1 LYS 94 HB2 -0.01 -0.10 0.08 -0.04 1.87 1.80 2z0rJ1 LYS 94 HB3 -0.00 0.03 -0.02 -0.04 1.79 1.76 2z0rJ1 LYS 94 HG2 -0.01 0.05 0.06 -0.04 1.46 1.52 2z0rJ1 LYS 94 HG3 -0.01 0.02 0.11 -0.04 1.46 1.54 2z0rJ1 LYS 94 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.65 2z0rJ1 LYS 94 HD3 -0.01 0.00 0.01 -0.04 1.68 1.65 2z0rJ1 LYS 94 HE2 -0.01 0.02 0.02 -0.04 2.99 2.99 2z0rJ1 LYS 94 HE3 -0.01 0.03 0.04 -0.04 2.99 3.00 2z0rJ1 ASP 95 H -0.00 0.05 -0.36 -0.55 8.40 7.54 2z0rJ1 ASP 95 HA 0.01 0.06 0.43 -0.75 4.63 4.39 2z0rJ1 ASP 95 HB2 0.00 0.08 0.10 -0.04 2.71 2.85 2z0rJ1 ASP 95 HB3 0.01 0.03 -0.01 -0.04 2.70 2.70 2z0rJ1 LEU 96 H 0.02 0.58 -0.03 -0.55 8.37 8.40 2z0rJ1 LEU 96 HA 0.12 -0.01 0.32 -0.75 4.35 4.03 2z0rJ1 LEU 96 HB2 0.07 0.10 0.10 -0.04 1.64 1.87 2z0rJ1 LEU 96 HB3 0.26 -0.04 -0.04 -0.04 1.64 1.78 2z0rJ1 LEU 96 HG -0.02 0.09 -0.08 -0.04 1.64 1.59 2z0rJ1 LEU 96 HD13 -0.15 -0.01 -0.16 -0.04 0.93 0.57 2z0rJ1 LEU 96 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 2z0rJ1 LEU 97 H 0.05 0.58 -0.49 -0.55 8.37 7.97 2z0rJ1 LEU 97 HA 0.07 -0.01 0.40 -0.75 4.35 4.05 2z0rJ1 LEU 97 HB2 0.03 0.23 0.13 -0.04 1.64 1.98 2z0rJ1 LEU 97 HB3 0.02 -0.06 -0.07 -0.04 1.64 1.49 2z0rJ1 LEU 97 HG 0.04 0.05 -0.09 -0.04 1.64 1.60 2z0rJ1 LEU 97 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.78 2z0rJ1 LEU 97 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.79 2z0rJ1 GLU 98 H 0.03 0.40 0.01 -0.55 8.60 8.50 2z0rJ1 GLU 98 HA 0.01 -0.00 0.39 -0.75 4.29 3.94 2z0rJ1 GLU 98 HB2 0.02 0.06 0.12 -0.04 2.09 2.25 2z0rJ1 GLU 98 HB3 0.01 -0.06 0.10 -0.04 1.99 2.00 2z0rJ1 GLU 98 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 2z0rJ1 GLU 98 HG3 0.01 0.32 0.16 -0.04 2.34 2.79 2z0rJ1 GLU 99 H 0.06 0.33 -0.58 -0.55 8.60 7.86 2z0rJ1 GLU 99 HA 0.03 0.07 0.54 -0.75 4.29 4.18 2z0rJ1 GLU 99 HB2 0.13 0.14 0.16 -0.04 2.09 2.48 2z0rJ1 GLU 99 HB3 0.09 -0.04 -0.03 -0.04 1.99 1.97 2z0rJ1 GLU 99 HG2 0.05 -0.04 -0.06 -0.04 2.34 2.24 2z0rJ1 GLU 99 HG3 0.05 0.21 -0.18 -0.04 2.34 2.38 2z0rJ1 VAL 100 H 0.07 0.62 0.09 -0.55 8.24 8.47 2z0rJ1 VAL 100 HA -0.08 0.01 0.32 -0.75 4.13 3.61 2z0rJ1 VAL 100 HB -0.07 0.02 0.10 -0.04 2.12 2.13 2z0rJ1 VAL 100 HG13 0.01 0.02 -0.01 -0.04 0.97 0.94 2z0rJ1 VAL 100 HG23 -0.22 -0.05 0.10 -0.04 0.95 0.74 2z0rJ1 ARG 101 H -0.00 0.16 -1.31 -0.55 8.46 6.75 2z0rJ1 ARG 101 HA -0.02 -0.02 0.15 -0.75 4.34 3.70 2z0rJ1 ARG 101 HB2 -0.00 0.31 0.00 -0.04 1.90 2.17 2z0rJ1 ARG 101 HB3 -0.01 -0.10 0.05 -0.04 1.80 1.70 2z0rJ1 ARG 101 HG2 -0.01 -0.09 -0.01 -0.04 1.67 1.52 2z0rJ1 ARG 101 HG3 0.00 0.13 -0.03 -0.04 1.67 1.73 2z0rJ1 ARG 101 HD2 0.00 0.15 0.12 -0.04 3.22 3.45 2z0rJ1 ARG 101 HD3 -0.00 -0.07 0.04 -0.04 3.22 3.15