============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 6 0.840 -15.201 -5.882 -1.872 -99.200 -91.000 TYR 7 0.840 -11.201 2.191 -3.612 -99.200 -91.000 HIS 15 0.900 -6.387 7.102 -4.771 -99.200 -91.000 HIS 17 0.900 -2.204 11.447 -8.502 -99.200 -91.000 TRP 22 1.040 -5.138 4.844 -1.914 -99.200 -91.000 TRP6 22 1.020 -7.268 4.295 -2.845 -99.200 -91.000 HIS 26 0.900 1.868 -9.490 1.677 -99.200 -91.000 HIS 27 0.900 -4.771 -11.472 -1.190 -99.200 -91.000 TYR 30 0.840 -2.508 -3.357 3.352 -99.200 -91.000 PHE 35 1.000 3.766 3.947 8.148 -99.200 -91.000 HIS 39 0.900 8.316 2.893 5.708 -99.200 -91.000 PHE 58 1.000 5.428 -5.661 4.548 -99.200 -91.000 HIS 63 0.900 8.547 -3.895 5.731 -99.200 -91.000 PHE 74 1.000 -0.558 2.628 7.950 -99.200 -91.000 HIS 80 0.900 -13.633 -4.369 -8.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1do9A15 ASP 1 HA -0.05 -0.11 0.23 -0.75 4.63 3.95 1do9A15 ASP 1 HB2 -0.08 -0.02 0.09 -0.04 2.71 2.66 1do9A15 ASP 1 HB3 -0.09 0.12 0.08 -0.04 2.70 2.77 1do9A15 LYS 2 H -0.04 0.08 0.12 -0.55 8.42 8.03 1do9A15 LYS 2 HA -0.02 0.10 0.48 -0.75 4.32 4.13 1do9A15 LYS 2 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.91 1do9A15 LYS 2 HB3 -0.02 -0.01 0.12 -0.04 1.79 1.84 1do9A15 LYS 2 HG2 -0.03 -0.04 0.09 -0.04 1.46 1.44 1do9A15 LYS 2 HG3 -0.02 -0.00 -0.12 -0.04 1.46 1.28 1do9A15 LYS 2 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.63 1do9A15 LYS 2 HD3 -0.02 0.00 0.04 -0.04 1.68 1.66 1do9A15 LYS 2 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1do9A15 LYS 2 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1do9A15 ASP 3 H -0.05 0.21 -0.25 -0.55 8.40 7.77 1do9A15 ASP 3 HA -0.02 0.11 0.47 -0.75 4.63 4.44 1do9A15 ASP 3 HB2 -0.03 -0.04 -0.05 -0.04 2.71 2.54 1do9A15 ASP 3 HB3 -0.04 0.02 0.03 -0.04 2.70 2.67 1do9A15 VAL 4 H -0.25 0.07 -0.02 -0.55 8.24 7.49 1do9A15 VAL 4 HA -0.25 0.31 0.80 -0.75 4.13 4.23 1do9A15 VAL 4 HB -1.23 -0.10 0.16 -0.04 2.12 0.91 1do9A15 VAL 4 HG13 -0.35 0.00 0.02 -0.04 0.97 0.61 1do9A15 VAL 4 HG23 -0.23 0.07 -0.17 -0.04 0.95 0.57 1do9A15 LYS 5 H -0.61 -0.14 0.24 -0.55 8.42 7.35 1do9A15 LYS 5 HA -0.26 0.23 0.83 -0.75 4.32 4.37 1do9A15 LYS 5 HB2 -0.20 -0.00 0.26 -0.04 1.87 1.89 1do9A15 LYS 5 HB3 -0.49 -0.09 -0.03 -0.04 1.79 1.15 1do9A15 LYS 5 HG2 -0.11 0.08 -0.08 -0.04 1.46 1.31 1do9A15 LYS 5 HG3 0.03 0.19 0.09 -0.04 1.46 1.72 1do9A15 LYS 5 HD2 -0.33 -0.08 0.04 -0.04 1.69 1.28 1do9A15 LYS 5 HD3 -0.13 0.01 0.12 -0.04 1.68 1.64 1do9A15 LYS 5 HE2 0.05 0.04 0.02 -0.04 2.99 3.06 1do9A15 LYS 5 HE3 0.26 -0.03 0.02 -0.04 2.99 3.19 1do9A15 TYR 6 H -0.54 -0.19 0.24 -0.55 8.29 7.25 1do9A15 TYR 6 HA 0.00 0.22 0.33 -0.75 4.56 4.36 1do9A15 TYR 6 HB2 -0.14 0.14 -0.03 -0.04 3.06 2.98 1do9A15 TYR 6 HB3 -0.23 -0.05 0.05 -0.04 2.98 2.71 1do9A15 TYR 6 HD2 -0.09 0.12 -0.11 -0.04 7.15 7.04 1do9A15 TYR 6 HE2 -0.06 0.06 -0.02 -0.04 6.85 6.79 1do9A15 TYR 7 H 0.29 0.34 0.13 -0.55 8.29 8.50 1do9A15 TYR 7 HA 0.22 0.21 0.81 -0.75 4.56 5.05 1do9A15 TYR 7 HB2 0.15 -0.04 -0.07 -0.04 3.06 3.05 1do9A15 TYR 7 HB3 0.29 -0.01 -0.06 -0.04 2.98 3.15 1do9A15 TYR 7 HD2 0.06 -0.10 -0.10 -0.04 7.15 6.96 1do9A15 TYR 7 HE2 0.06 0.10 -0.07 -0.04 6.85 6.89 1do9A15 THR 8 H 0.19 0.17 0.19 -0.55 8.28 8.28 1do9A15 THR 8 HA -0.13 0.10 0.78 -0.75 4.39 4.38 1do9A15 THR 8 HB -0.11 -0.02 0.11 -0.04 4.32 4.26 1do9A15 THR 8 HG23 -0.69 0.06 0.03 -0.04 1.22 0.58 1do9A15 LEU 9 H 0.02 0.21 0.15 -0.55 8.37 8.20 1do9A15 LEU 9 HA 0.08 0.08 0.30 -0.75 4.35 4.06 1do9A15 LEU 9 HB2 0.02 0.01 0.08 -0.04 1.64 1.71 1do9A15 LEU 9 HB3 0.04 0.12 0.04 -0.04 1.64 1.79 1do9A15 LEU 9 HG 0.04 0.10 0.04 -0.04 1.64 1.77 1do9A15 LEU 9 HD13 0.07 -0.00 -0.01 -0.04 0.93 0.95 1do9A15 LEU 9 HD23 0.03 -0.00 0.10 -0.04 0.89 0.98 1do9A15 GLU 10 H 0.01 0.06 -0.22 -0.55 8.60 7.90 1do9A15 GLU 10 HA -0.00 0.14 0.33 -0.75 4.29 4.00 1do9A15 GLU 10 HB2 -0.00 0.03 0.07 -0.04 2.09 2.14 1do9A15 GLU 10 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 1do9A15 GLU 10 HG2 -0.01 0.02 -0.13 -0.04 2.34 2.18 1do9A15 GLU 10 HG3 -0.02 0.04 -0.05 -0.04 2.34 2.27 1do9A15 GLU 11 H 0.08 0.09 -0.26 -0.55 8.60 7.96 1do9A15 GLU 11 HA -0.02 0.11 0.32 -0.75 4.29 3.95 1do9A15 GLU 11 HB2 0.32 0.00 0.15 -0.04 2.09 2.53 1do9A15 GLU 11 HB3 0.24 0.06 -0.01 -0.04 1.99 2.23 1do9A15 GLU 11 HG2 0.14 -0.09 0.07 -0.04 2.34 2.42 1do9A15 GLU 11 HG3 0.41 0.03 0.09 -0.04 2.34 2.83 1do9A15 ILE 12 H 0.16 0.38 -0.22 -0.55 8.25 8.02 1do9A15 ILE 12 HA 0.33 0.00 0.21 -0.75 4.18 3.96 1do9A15 ILE 12 HB 0.16 0.14 0.00 -0.04 1.89 2.15 1do9A15 ILE 12 HG12 0.34 -0.03 -0.17 -0.04 1.49 1.58 1do9A15 ILE 12 HG13 0.43 -0.06 -0.17 -0.04 1.21 1.37 1do9A15 ILE 12 HG23 0.23 -0.02 -0.15 -0.04 0.93 0.95 1do9A15 ILE 12 HD13 0.20 0.00 -0.37 -0.04 0.88 0.67 1do9A15 LYS 13 H 0.02 0.42 -0.32 -0.55 8.42 7.98 1do9A15 LYS 13 HA -0.05 0.07 0.52 -0.75 4.32 4.10 1do9A15 LYS 13 HB2 -0.02 0.01 0.13 -0.04 1.87 1.95 1do9A15 LYS 13 HB3 -0.04 -0.03 0.09 -0.04 1.79 1.78 1do9A15 LYS 13 HG2 -0.01 0.02 0.06 -0.04 1.46 1.49 1do9A15 LYS 13 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 1do9A15 LYS 13 HD2 0.03 -0.09 -0.05 -0.04 1.69 1.53 1do9A15 LYS 13 HD3 0.01 -0.12 -0.31 -0.04 1.68 1.22 1do9A15 LYS 13 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1do9A15 LYS 13 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 1do9A15 LYS 14 H -0.15 0.31 -0.39 -0.55 8.42 7.64 1do9A15 LYS 14 HA -0.15 0.08 0.60 -0.75 4.32 4.09 1do9A15 LYS 14 HB2 -0.23 0.03 0.19 -0.04 1.87 1.82 1do9A15 LYS 14 HB3 -0.38 -0.08 0.13 -0.04 1.79 1.42 1do9A15 LYS 14 HG2 -0.09 0.01 0.06 -0.04 1.46 1.39 1do9A15 LYS 14 HG3 -0.08 0.00 -0.05 -0.04 1.46 1.28 1do9A15 LYS 14 HD2 -0.08 -0.07 -0.04 -0.04 1.69 1.46 1do9A15 LYS 14 HD3 -0.12 -0.01 0.03 -0.04 1.68 1.53 1do9A15 LYS 14 HE2 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1do9A15 LYS 14 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.87 1do9A15 HIS 15 H -0.31 0.26 -0.65 -0.55 8.41 7.15 1do9A15 HIS 15 HA -0.36 0.14 0.81 -0.75 4.63 4.47 1do9A15 HIS 15 HB2 -0.63 0.11 0.15 -0.04 3.26 2.86 1do9A15 HIS 15 HB3 -0.66 -0.21 -0.01 -0.04 3.20 2.28 1do9A15 HIS 15 HD2 -1.23 0.10 -0.14 -0.04 6.97 5.66 1do9A15 HIS 15 HE1 -0.54 0.00 -0.05 -0.04 7.75 7.12 1do9A15 ASN 16 H -0.15 -0.14 0.13 -0.55 8.53 7.82 1do9A15 ASN 16 HA -0.10 -0.10 0.45 -0.75 4.76 4.26 1do9A15 ASN 16 HB2 -0.10 0.07 0.16 -0.04 2.88 2.97 1do9A15 ASN 16 HB3 -0.08 -0.14 -0.09 -0.04 2.79 2.44 1do9A15 ASN 16 HD21 -0.14 -0.07 -0.25 -0.04 7.03 6.52 1do9A15 ASN 16 HD22 -0.19 0.40 -0.11 -0.04 7.74 7.80 1do9A15 HIS 17 H -0.08 0.27 -0.05 -0.55 8.41 8.00 1do9A15 HIS 17 HA -0.04 0.26 0.73 -0.75 4.63 4.83 1do9A15 HIS 17 HB2 -0.06 -0.27 0.16 -0.04 3.26 3.05 1do9A15 HIS 17 HB3 -0.05 0.01 0.03 -0.04 3.20 3.15 1do9A15 HIS 17 HD2 -0.18 -0.16 -0.02 -0.04 6.97 6.57 1do9A15 HIS 17 HE1 -0.10 -0.05 -0.03 -0.04 7.75 7.52 1do9A15 SER 18 H 0.11 -0.15 0.20 -0.55 8.46 8.08 1do9A15 SER 18 HA 0.03 0.16 0.56 -0.75 4.49 4.48 1do9A15 SER 18 HB2 0.03 0.14 -0.21 -0.04 3.95 3.87 1do9A15 SER 18 HB3 0.02 -0.04 -0.04 -0.04 3.93 3.83 1do9A15 LYS 19 H 0.05 0.04 0.18 -0.55 8.42 8.13 1do9A15 LYS 19 HA 0.03 0.24 0.79 -0.75 4.32 4.63 1do9A15 LYS 19 HB2 0.02 -0.01 0.07 -0.04 1.87 1.91 1do9A15 LYS 19 HB3 0.03 0.03 0.13 -0.04 1.79 1.95 1do9A15 LYS 19 HG2 0.02 0.02 0.02 -0.04 1.46 1.48 1do9A15 LYS 19 HG3 0.02 0.03 0.08 -0.04 1.46 1.55 1do9A15 LYS 19 HD2 0.01 -0.13 -0.28 -0.04 1.69 1.25 1do9A15 LYS 19 HD3 0.01 0.02 -0.06 -0.04 1.68 1.60 1do9A15 LYS 19 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1do9A15 LYS 19 HE3 0.02 0.12 0.01 -0.04 2.99 3.11 1do9A15 SER 20 H 0.05 0.03 -0.11 -0.55 8.46 7.89 1do9A15 SER 20 HA 0.08 0.10 0.47 -0.75 4.49 4.38 1do9A15 SER 20 HB2 -0.11 0.03 0.06 -0.04 3.95 3.88 1do9A15 SER 20 HB3 0.08 0.19 -0.04 -0.04 3.93 4.12 1do9A15 THR 21 H 0.14 0.17 -0.01 -0.55 8.28 8.03 1do9A15 THR 21 HA 0.02 0.13 0.92 -0.75 4.39 4.70 1do9A15 THR 21 HB 0.04 -0.12 0.01 -0.04 4.32 4.21 1do9A15 THR 21 HG23 0.02 0.04 -0.17 -0.04 1.22 1.06 1do9A15 TRP 22 H 0.14 0.09 0.22 -0.55 7.97 7.87 1do9A15 TRP 22 HA -0.07 0.31 1.19 -0.75 4.62 5.30 1do9A15 TRP 22 HB2 -0.08 0.06 0.15 -0.04 3.23 3.32 1do9A15 TRP 22 HB3 -0.11 0.03 0.14 -0.04 3.23 3.26 1do9A15 TRP 22 HD1 -0.19 -0.20 -0.42 -0.04 7.22 6.38 1do9A15 TRP 22 HE1 -0.33 0.01 -0.04 -0.04 10.20 9.81 1do9A15 TRP 22 HE3 -0.25 -0.06 -0.14 -0.04 7.59 7.09 1do9A15 TRP 22 HZ2 -0.40 0.04 -0.05 -0.04 7.44 6.98 1do9A15 TRP 22 HZ3 -1.21 -0.08 -0.22 -0.04 7.13 5.58 1do9A15 TRP 22 HH2 -1.08 0.04 -0.10 -0.04 7.19 6.01 1do9A15 LEU 23 H 0.14 0.59 0.43 -0.55 8.37 8.99 1do9A15 LEU 23 HA 0.10 -0.00 0.56 -0.75 4.35 4.25 1do9A15 LEU 23 HB2 0.03 -0.01 0.08 -0.04 1.64 1.69 1do9A15 LEU 23 HB3 0.05 0.19 0.02 -0.04 1.64 1.86 1do9A15 LEU 23 HG 0.06 -0.03 -0.32 -0.04 1.64 1.31 1do9A15 LEU 23 HD13 -0.02 -0.04 -0.26 -0.04 0.93 0.57 1do9A15 LEU 23 HD23 -0.01 0.02 -0.18 -0.04 0.89 0.68 1do9A15 ILE 24 H 0.05 0.69 0.25 -0.55 8.25 8.69 1do9A15 ILE 24 HA 0.08 0.47 0.97 -0.75 4.18 4.96 1do9A15 ILE 24 HB 0.04 0.00 -0.11 -0.04 1.89 1.78 1do9A15 ILE 24 HG12 0.09 0.01 -0.22 -0.04 1.49 1.33 1do9A15 ILE 24 HG13 0.09 -0.08 -0.44 -0.04 1.21 0.74 1do9A15 ILE 24 HG23 0.06 -0.03 -0.08 -0.04 0.93 0.84 1do9A15 ILE 24 HD13 0.07 0.00 -0.22 -0.04 0.88 0.69 1do9A15 LEU 25 H 0.18 0.41 -0.02 -0.55 8.37 8.39 1do9A15 LEU 25 HA -0.20 -0.02 0.94 -0.75 4.35 4.31 1do9A15 LEU 25 HB2 -0.35 0.04 0.03 -0.04 1.64 1.31 1do9A15 LEU 25 HB3 -0.42 0.09 -0.03 -0.04 1.64 1.24 1do9A15 LEU 25 HG -0.16 -0.10 -0.27 -0.04 1.64 1.07 1do9A15 LEU 25 HD13 -0.44 0.03 -0.13 -0.04 0.93 0.34 1do9A15 LEU 25 HD23 -0.39 0.01 -0.21 -0.04 0.89 0.25 1do9A15 HIS 26 H -0.20 0.09 0.01 -0.55 8.41 7.76 1do9A15 HIS 26 HA 0.10 0.02 0.31 -0.75 4.63 4.31 1do9A15 HIS 26 HB2 -0.07 0.20 0.22 -0.04 3.26 3.56 1do9A15 HIS 26 HB3 0.01 0.04 0.06 -0.04 3.20 3.27 1do9A15 HIS 26 HD2 -0.33 0.08 -0.33 -0.04 6.97 6.34 1do9A15 HIS 26 HE1 0.12 0.04 -0.06 -0.04 7.75 7.81 1do9A15 HIS 27 H 0.17 0.04 -0.02 -0.55 8.41 8.05 1do9A15 HIS 27 HA 0.06 -0.03 0.20 -0.75 4.63 4.10 1do9A15 HIS 27 HB2 0.05 0.01 0.13 -0.04 3.26 3.41 1do9A15 HIS 27 HB3 0.05 0.01 0.05 -0.04 3.20 3.27 1do9A15 HIS 27 HD2 0.10 -0.16 -0.33 -0.04 6.97 6.53 1do9A15 HIS 27 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.71 1do9A15 LYS 28 H 0.03 0.08 -0.49 -0.55 8.42 7.48 1do9A15 LYS 28 HA -0.12 -0.06 0.80 -0.75 4.32 4.19 1do9A15 LYS 28 HB2 -0.03 0.24 -0.09 -0.04 1.87 1.94 1do9A15 LYS 28 HB3 -0.61 -0.01 -0.06 -0.04 1.79 1.07 1do9A15 LYS 28 HG2 -0.31 -0.00 0.07 -0.04 1.46 1.18 1do9A15 LYS 28 HG3 -0.22 0.06 0.16 -0.04 1.46 1.42 1do9A15 LYS 28 HD2 -0.58 0.12 -0.07 -0.04 1.69 1.12 1do9A15 LYS 28 HD3 -0.15 -0.01 0.01 -0.04 1.68 1.49 1do9A15 LYS 28 HE2 -0.15 -0.01 -0.00 -0.04 2.99 2.79 1do9A15 LYS 28 HE3 -0.16 -0.03 0.01 -0.04 2.99 2.77 1do9A15 VAL 29 H -0.30 0.61 0.11 -0.55 8.24 8.12 1do9A15 VAL 29 HA -0.06 0.27 0.84 -0.75 4.13 4.44 1do9A15 VAL 29 HB -0.15 -0.08 -0.40 -0.04 2.12 1.44 1do9A15 VAL 29 HG13 -0.54 -0.00 -0.24 -0.04 0.97 0.14 1do9A15 VAL 29 HG23 0.09 -0.02 -0.37 -0.04 0.95 0.61 1do9A15 TYR 30 H 0.08 0.51 0.33 -0.55 8.29 8.65 1do9A15 TYR 30 HA -0.19 0.27 0.86 -0.75 4.56 4.75 1do9A15 TYR 30 HB2 -0.08 -0.07 -0.00 -0.04 3.06 2.86 1do9A15 TYR 30 HB3 -0.03 0.03 -0.16 -0.04 2.98 2.78 1do9A15 TYR 30 HD2 -0.06 -0.06 -0.19 -0.04 7.15 6.79 1do9A15 TYR 30 HE2 -0.12 0.22 -0.23 -0.04 6.85 6.67 1do9A15 ASP 31 H -0.06 0.85 0.26 -0.55 8.40 8.90 1do9A15 ASP 31 HA 0.01 0.15 0.95 -0.75 4.63 4.99 1do9A15 ASP 31 HB2 -0.67 0.01 0.05 -0.04 2.71 2.05 1do9A15 ASP 31 HB3 -0.15 0.18 0.25 -0.04 2.70 2.94 1do9A15 LEU 32 H 0.01 0.60 0.20 -0.55 8.37 8.63 1do9A15 LEU 32 HA -0.55 0.27 0.86 -0.75 4.35 4.18 1do9A15 LEU 32 HB2 -0.03 -0.02 0.01 -0.04 1.64 1.56 1do9A15 LEU 32 HB3 -0.30 0.07 0.03 -0.04 1.64 1.39 1do9A15 LEU 32 HG -0.02 0.07 -0.16 -0.04 1.64 1.50 1do9A15 LEU 32 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 1do9A15 LEU 32 HD23 -0.00 -0.02 -0.39 -0.04 0.89 0.44 1do9A15 THR 33 H 0.03 0.15 -0.11 -0.55 8.28 7.80 1do9A15 THR 33 HA 0.02 0.07 0.35 -0.75 4.39 4.08 1do9A15 THR 33 HB 0.12 -0.09 0.10 -0.04 4.32 4.41 1do9A15 THR 33 HG23 0.06 0.08 -0.19 -0.04 1.22 1.14 1do9A15 LYS 34 H -0.01 0.15 -0.27 -0.55 8.42 7.73 1do9A15 LYS 34 HA 0.03 0.14 0.41 -0.75 4.32 4.14 1do9A15 LYS 34 HB2 0.05 0.05 0.05 -0.04 1.87 1.98 1do9A15 LYS 34 HB3 0.04 -0.03 0.03 -0.04 1.79 1.79 1do9A15 LYS 34 HG2 0.08 0.06 -0.07 -0.04 1.46 1.50 1do9A15 LYS 34 HG3 0.02 -0.02 -0.29 -0.04 1.46 1.14 1do9A15 LYS 34 HD2 0.09 -0.01 -0.07 -0.04 1.69 1.67 1do9A15 LYS 34 HD3 0.10 0.02 -0.06 -0.04 1.68 1.69 1do9A15 LYS 34 HE2 0.26 0.03 -0.15 -0.04 2.99 3.09 1do9A15 LYS 34 HE3 0.24 -0.02 -0.35 -0.04 2.99 2.82 1do9A15 PHE 35 H -0.03 0.18 -0.70 -0.55 8.34 7.24 1do9A15 PHE 35 HA -0.05 0.15 0.48 -0.75 4.62 4.44 1do9A15 PHE 35 HB2 -0.90 -0.00 -0.01 -0.04 3.15 2.19 1do9A15 PHE 35 HB3 -0.50 0.08 0.06 -0.04 3.06 2.65 1do9A15 PHE 35 HD2 -0.03 0.01 -0.07 -0.04 7.28 7.14 1do9A15 PHE 35 HE2 0.23 0.03 -0.09 -0.04 7.38 7.52 1do9A15 PHE 35 HZ 0.36 0.00 0.01 -0.04 7.32 7.65 1do9A15 LEU 36 H -0.05 0.36 -0.14 -0.55 8.37 8.00 1do9A15 LEU 36 HA -0.14 0.00 0.55 -0.75 4.35 4.01 1do9A15 LEU 36 HB2 -0.03 0.28 0.20 -0.04 1.64 2.05 1do9A15 LEU 36 HB3 -0.04 -0.02 0.04 -0.04 1.64 1.58 1do9A15 LEU 36 HG -0.01 -0.01 -0.02 -0.04 1.64 1.56 1do9A15 LEU 36 HD13 -0.03 -0.04 -0.03 -0.04 0.93 0.80 1do9A15 LEU 36 HD23 -0.04 -0.06 -0.26 -0.04 0.89 0.49 1do9A15 GLU 37 H -0.04 0.22 -0.18 -0.55 8.60 8.06 1do9A15 GLU 37 HA -0.04 0.05 0.29 -0.75 4.29 3.84 1do9A15 GLU 37 HB2 -0.00 0.06 0.04 -0.04 2.09 2.14 1do9A15 GLU 37 HB3 -0.01 0.02 0.14 -0.04 1.99 2.11 1do9A15 GLU 37 HG2 -0.02 -0.09 -0.06 -0.04 2.34 2.13 1do9A15 GLU 37 HG3 -0.00 0.03 0.02 -0.04 2.34 2.34 1do9A15 GLU 38 H -0.19 0.30 -1.12 -0.55 8.60 7.05 1do9A15 GLU 38 HA -0.03 0.09 0.57 -0.75 4.29 4.17 1do9A15 GLU 38 HB2 0.08 0.05 -0.17 -0.04 2.09 2.01 1do9A15 GLU 38 HB3 0.10 -0.03 -0.00 -0.04 1.99 2.02 1do9A15 GLU 38 HG2 0.41 -0.04 -0.09 -0.04 2.34 2.58 1do9A15 GLU 38 HG3 0.13 -0.02 0.12 -0.04 2.34 2.53 1do9A15 HIS 39 H -0.43 0.36 0.23 -0.55 8.41 8.03 1do9A15 HIS 39 HA -0.98 0.03 0.34 -0.75 4.63 3.26 1do9A15 HIS 39 HB2 -1.39 -0.05 0.11 -0.04 3.26 1.90 1do9A15 HIS 39 HB3 -0.45 0.28 0.39 -0.04 3.20 3.38 1do9A15 HIS 39 HD2 0.42 0.00 -0.02 -0.04 6.97 7.33 1do9A15 HIS 39 HE1 0.09 -0.06 -0.17 -0.04 7.75 7.56 1do9A15 PRO 40 HA -0.11 0.11 0.37 -0.51 4.44 4.29 1do9A15 PRO 40 HB2 -0.06 -0.01 0.17 -0.04 2.28 2.35 1do9A15 PRO 40 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 1do9A15 PRO 40 HG2 0.01 -0.04 0.15 -0.04 2.03 2.11 1do9A15 PRO 40 HG3 0.12 0.02 0.11 -0.04 2.03 2.24 1do9A15 PRO 40 HD2 0.15 0.00 0.17 -0.04 3.68 3.96 1do9A15 PRO 40 HD3 0.19 0.26 0.27 -0.04 3.65 4.33 1do9A15 GLY 41 H -0.17 0.46 0.22 -0.55 8.43 8.39 1do9A15 GLY 41 HA2 -0.11 0.01 0.37 -0.51 4.01 3.77 1do9A15 GLY 41 HA3 -0.23 0.05 0.44 -0.51 4.01 3.76 1do9A15 GLY 42 H -0.06 0.34 -0.00 -0.55 8.43 8.16 1do9A15 GLY 42 HA2 -0.00 0.18 0.53 -0.51 4.01 4.21 1do9A15 GLY 42 HA3 0.05 -0.09 0.36 -0.51 4.01 3.82 1do9A15 GLU 43 H 0.03 -0.00 0.21 -0.55 8.60 8.29 1do9A15 GLU 43 HA -0.04 0.21 0.78 -0.75 4.29 4.48 1do9A15 GLU 43 HB2 -0.02 -0.00 -0.06 -0.04 2.09 1.96 1do9A15 GLU 43 HB3 -0.04 0.37 -0.17 -0.04 1.99 2.12 1do9A15 GLU 43 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 1do9A15 GLU 43 HG3 -0.00 -0.13 0.10 -0.04 2.34 2.27 1do9A15 GLU 44 H 0.01 0.09 0.21 -0.55 8.60 8.36 1do9A15 GLU 44 HA -0.00 0.14 0.32 -0.75 4.29 3.99 1do9A15 GLU 44 HB2 0.00 0.06 0.14 -0.04 2.09 2.25 1do9A15 GLU 44 HB3 0.01 0.01 0.10 -0.04 1.99 2.07 1do9A15 GLU 44 HG2 0.01 0.05 -0.04 -0.04 2.34 2.31 1do9A15 GLU 44 HG3 0.00 -0.05 0.08 -0.04 2.34 2.33 1do9A15 VAL 45 H 0.03 0.02 -0.21 -0.55 8.24 7.53 1do9A15 VAL 45 HA 0.03 0.10 0.43 -0.75 4.13 3.94 1do9A15 VAL 45 HB 0.07 0.06 -0.13 -0.04 2.12 2.08 1do9A15 VAL 45 HG13 0.05 0.03 -0.04 -0.04 0.97 0.97 1do9A15 VAL 45 HG23 0.12 -0.02 -0.19 -0.04 0.95 0.82 1do9A15 LEU 46 H -0.03 0.21 -0.41 -0.55 8.37 7.60 1do9A15 LEU 46 HA -0.03 0.03 0.25 -0.75 4.35 3.86 1do9A15 LEU 46 HB2 -0.05 0.12 0.02 -0.04 1.64 1.68 1do9A15 LEU 46 HB3 -0.05 -0.05 -0.04 -0.04 1.64 1.46 1do9A15 LEU 46 HG -0.14 -0.01 0.02 -0.04 1.64 1.47 1do9A15 LEU 46 HD13 -0.21 0.02 -0.08 -0.04 0.93 0.63 1do9A15 LEU 46 HD23 -0.38 -0.03 -0.19 -0.04 0.89 0.25 1do9A15 ARG 47 H -0.01 0.25 -0.34 -0.55 8.46 7.81 1do9A15 ARG 47 HA -0.01 0.04 0.56 -0.75 4.34 4.18 1do9A15 ARG 47 HB2 -0.01 -0.07 0.02 -0.04 1.90 1.81 1do9A15 ARG 47 HB3 -0.00 0.05 0.09 -0.04 1.80 1.90 1do9A15 ARG 47 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.66 1do9A15 ARG 47 HG3 -0.02 -0.06 0.04 -0.04 1.67 1.59 1do9A15 ARG 47 HD2 -0.01 0.16 -0.15 -0.04 3.22 3.19 1do9A15 ARG 47 HD3 -0.00 -0.11 -0.07 -0.04 3.22 3.00 1do9A15 GLU 48 H 0.00 0.46 -0.07 -0.55 8.60 8.45 1do9A15 GLU 48 HA 0.00 0.09 0.43 -0.75 4.29 4.05 1do9A15 GLU 48 HB2 0.01 0.03 0.15 -0.04 2.09 2.25 1do9A15 GLU 48 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 1do9A15 GLU 48 HG2 0.00 0.01 -0.02 -0.04 2.34 2.30 1do9A15 GLU 48 HG3 0.01 -0.08 -0.08 -0.04 2.34 2.14 1do9A15 GLN 49 H 0.01 0.24 -0.43 -0.55 8.47 7.73 1do9A15 GLN 49 HA 0.01 0.16 0.68 -0.75 4.36 4.47 1do9A15 GLN 49 HB2 0.02 0.05 -0.06 -0.04 2.15 2.12 1do9A15 GLN 49 HB3 0.02 -0.16 -0.07 -0.04 2.02 1.77 1do9A15 GLN 49 HG2 0.03 0.11 -0.17 -0.04 2.40 2.32 1do9A15 GLN 49 HG3 0.04 -0.10 -0.04 -0.04 2.39 2.24 1do9A15 GLN 49 HE21 0.02 -0.04 -0.16 -0.04 6.97 6.76 1do9A15 GLN 49 HE22 0.02 0.00 -0.08 -0.04 7.69 7.59 1do9A15 ALA 50 H 0.01 0.13 -0.41 -0.55 8.40 7.58 1do9A15 ALA 50 HA 0.04 0.08 0.67 -0.75 4.34 4.38 1do9A15 ALA 50 HB3 0.00 0.02 0.23 -0.04 1.41 1.62 1do9A15 GLY 51 H 0.08 0.42 0.10 -0.55 8.43 8.48 1do9A15 GLY 51 HA2 0.08 -0.09 0.05 -0.51 4.01 3.54 1do9A15 GLY 51 HA3 0.01 0.14 0.28 -0.51 4.01 3.93 1do9A15 GLY 52 H 0.04 0.28 -0.28 -0.55 8.43 7.93 1do9A15 GLY 52 HA2 0.03 0.07 0.65 -0.51 4.01 4.24 1do9A15 GLY 52 HA3 0.02 0.14 0.07 -0.51 4.01 3.73 1do9A15 ASP 53 H 0.02 0.20 0.15 -0.55 8.40 8.22 1do9A15 ASP 53 HA 0.01 0.25 0.75 -0.75 4.63 4.88 1do9A15 ASP 53 HB2 0.00 -0.09 0.22 -0.04 2.71 2.80 1do9A15 ASP 53 HB3 0.01 0.03 0.17 -0.04 2.70 2.87 1do9A15 ALA 54 H -0.01 0.37 0.30 -0.55 8.40 8.51 1do9A15 ALA 54 HA 0.02 0.14 0.51 -0.75 4.34 4.26 1do9A15 ALA 54 HB3 0.00 0.05 0.00 -0.04 1.41 1.42 1do9A15 THR 55 H -0.07 0.20 -0.22 -0.55 8.28 7.64 1do9A15 THR 55 HA -0.12 0.05 0.35 -0.75 4.39 3.91 1do9A15 THR 55 HB -0.10 0.09 0.02 -0.04 4.32 4.29 1do9A15 THR 55 HG23 -0.66 0.02 0.02 -0.04 1.22 0.57 1do9A15 GLU 56 H 0.01 0.24 -0.29 -0.55 8.60 8.01 1do9A15 GLU 56 HA 0.04 0.08 0.42 -0.75 4.29 4.07 1do9A15 GLU 56 HB2 0.02 0.09 0.14 -0.04 2.09 2.30 1do9A15 GLU 56 HB3 0.03 0.05 0.01 -0.04 1.99 2.04 1do9A15 GLU 56 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 1do9A15 GLU 56 HG3 0.02 0.04 0.05 -0.04 2.34 2.41 1do9A15 ASN 57 H 0.06 0.22 -0.23 -0.55 8.53 8.04 1do9A15 ASN 57 HA 0.07 0.08 0.39 -0.75 4.76 4.54 1do9A15 ASN 57 HB2 0.09 0.12 0.15 -0.04 2.88 3.20 1do9A15 ASN 57 HB3 0.13 -0.00 -0.12 -0.04 2.79 2.75 1do9A15 ASN 57 HD21 0.06 -0.01 -0.05 -0.04 7.03 6.99 1do9A15 ASN 57 HD22 0.04 0.03 -0.04 -0.04 7.74 7.73 1do9A15 PHE 58 H 0.22 0.53 0.02 -0.55 8.34 8.56 1do9A15 PHE 58 HA 0.32 0.01 0.37 -0.75 4.62 4.56 1do9A15 PHE 58 HB2 -0.06 0.00 -0.00 -0.04 3.15 3.05 1do9A15 PHE 58 HB3 -0.04 0.04 0.04 -0.04 3.06 3.07 1do9A15 PHE 58 HD2 -0.16 0.02 -0.14 -0.04 7.28 6.95 1do9A15 PHE 58 HE2 -0.28 0.03 -0.12 -0.04 7.38 6.97 1do9A15 PHE 58 HZ -0.15 0.01 -0.32 -0.04 7.32 6.82 1do9A15 GLU 59 H 0.18 0.52 -0.34 -0.55 8.60 8.41 1do9A15 GLU 59 HA 0.11 0.03 0.63 -0.75 4.29 4.30 1do9A15 GLU 59 HB2 0.10 0.16 0.14 -0.04 2.09 2.46 1do9A15 GLU 59 HB3 0.08 0.01 -0.02 -0.04 1.99 2.02 1do9A15 GLU 59 HG2 0.29 -0.07 -0.05 -0.04 2.34 2.46 1do9A15 GLU 59 HG3 0.15 -0.04 -0.02 -0.04 2.34 2.40 1do9A15 ASP 60 H 0.07 0.41 -0.01 -0.55 8.40 8.32 1do9A15 ASP 60 HA 0.02 0.00 0.36 -0.75 4.63 4.26 1do9A15 ASP 60 HB2 0.04 0.11 0.18 -0.04 2.71 3.00 1do9A15 ASP 60 HB3 0.03 0.01 0.17 -0.04 2.70 2.87 1do9A15 VAL 61 H 0.01 0.47 -0.22 -0.55 8.24 7.96 1do9A15 VAL 61 HA -0.07 0.15 0.69 -0.75 4.13 4.15 1do9A15 VAL 61 HB -0.21 -0.03 0.02 -0.04 2.12 1.86 1do9A15 VAL 61 HG13 -0.03 -0.03 -0.07 -0.04 0.97 0.81 1do9A15 VAL 61 HG23 -0.34 -0.01 -0.08 -0.04 0.95 0.48 1do9A15 GLY 62 H -0.05 0.17 -0.27 -0.55 8.43 7.73 1do9A15 GLY 62 HA2 -0.03 -0.00 0.37 -0.51 4.01 3.84 1do9A15 GLY 62 HA3 -0.05 0.06 0.26 -0.51 4.01 3.77 1do9A15 HIS 63 H -0.19 0.24 0.09 -0.55 8.41 8.01 1do9A15 HIS 63 HA -0.21 0.04 0.13 -0.75 4.63 3.84 1do9A15 HIS 63 HB2 -1.24 0.03 0.06 -0.04 3.26 2.07 1do9A15 HIS 63 HB3 -0.41 0.01 -0.05 -0.04 3.20 2.70 1do9A15 HIS 63 HD2 0.00 -0.06 0.01 -0.04 6.97 6.87 1do9A15 HIS 63 HE1 0.06 -0.05 -0.10 -0.04 7.75 7.62 1do9A15 SER 64 H 0.02 0.05 0.15 -0.55 8.46 8.14 1do9A15 SER 64 HA 0.00 0.19 0.56 -0.75 4.49 4.49 1do9A15 SER 64 HB2 0.02 -0.11 0.11 -0.04 3.95 3.93 1do9A15 SER 64 HB3 -0.00 0.15 0.15 -0.04 3.93 4.18 1do9A15 THR 65 H 0.02 0.22 0.18 -0.55 8.28 8.15 1do9A15 THR 65 HA 0.04 0.16 0.39 -0.75 4.39 4.22 1do9A15 THR 65 HB 0.01 -0.04 0.17 -0.04 4.32 4.42 1do9A15 THR 65 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 1do9A15 ASP 66 H 0.02 0.15 -0.02 -0.55 8.40 8.00 1do9A15 ASP 66 HA 0.00 0.11 0.34 -0.75 4.63 4.32 1do9A15 ASP 66 HB2 0.04 -0.01 0.05 -0.04 2.71 2.74 1do9A15 ASP 66 HB3 0.02 0.06 0.04 -0.04 2.70 2.78 1do9A15 ALA 67 H 0.08 0.14 -0.64 -0.55 8.40 7.44 1do9A15 ALA 67 HA 0.11 0.06 0.56 -0.75 4.34 4.31 1do9A15 ALA 67 HB3 0.25 0.03 0.05 -0.04 1.41 1.70 1do9A15 ARG 68 H 0.11 0.37 -0.15 -0.55 8.46 8.25 1do9A15 ARG 68 HA 0.17 0.00 0.38 -0.75 4.34 4.14 1do9A15 ARG 68 HB2 0.08 0.05 0.16 -0.04 1.90 2.15 1do9A15 ARG 68 HB3 0.02 -0.01 -0.00 -0.04 1.80 1.76 1do9A15 ARG 68 HG2 0.03 -0.01 0.02 -0.04 1.67 1.67 1do9A15 ARG 68 HG3 0.37 -0.05 -0.02 -0.04 1.67 1.93 1do9A15 ARG 68 HD2 0.25 0.00 -0.10 -0.04 3.22 3.33 1do9A15 ARG 68 HD3 0.10 0.01 -0.11 -0.04 3.22 3.18 1do9A15 GLU 69 H -0.01 0.18 -0.76 -0.55 8.60 7.46 1do9A15 GLU 69 HA -0.08 0.11 0.64 -0.75 4.29 4.21 1do9A15 GLU 69 HB2 -0.06 0.11 0.13 -0.04 2.09 2.24 1do9A15 GLU 69 HB3 -0.08 -0.02 -0.01 -0.04 1.99 1.84 1do9A15 GLU 69 HG2 -0.03 0.01 -0.16 -0.04 2.34 2.12 1do9A15 GLU 69 HG3 -0.02 0.00 -0.13 -0.04 2.34 2.15 1do9A15 LEU 70 H -0.15 0.48 0.16 -0.55 8.37 8.32 1do9A15 LEU 70 HA -0.51 0.06 0.41 -0.75 4.35 3.56 1do9A15 LEU 70 HB2 -0.22 0.05 0.20 -0.04 1.64 1.63 1do9A15 LEU 70 HB3 -0.76 -0.01 0.02 -0.04 1.64 0.84 1do9A15 LEU 70 HG -0.16 -0.00 0.07 -0.04 1.64 1.51 1do9A15 LEU 70 HD13 0.05 0.01 -0.03 -0.04 0.93 0.92 1do9A15 LEU 70 HD23 -0.20 0.00 0.01 -0.04 0.89 0.66 1do9A15 SER 71 H -0.26 0.30 -0.50 -0.55 8.46 7.46 1do9A15 SER 71 HA -0.08 -0.04 0.42 -0.75 4.49 4.04 1do9A15 SER 71 HB2 -1.04 -0.07 -0.01 -0.04 3.95 2.78 1do9A15 SER 71 HB3 -0.35 0.09 0.02 -0.04 3.93 3.65 1do9A15 LYS 72 H -0.15 0.33 -0.36 -0.55 8.42 7.68 1do9A15 LYS 72 HA -0.00 0.01 0.33 -0.75 4.32 3.90 1do9A15 LYS 72 HB2 -0.07 0.00 0.20 -0.04 1.87 1.96 1do9A15 LYS 72 HB3 -0.12 0.09 0.11 -0.04 1.79 1.82 1do9A15 LYS 72 HG2 -0.08 0.02 0.07 -0.04 1.46 1.43 1do9A15 LYS 72 HG3 -0.06 -0.03 0.10 -0.04 1.46 1.44 1do9A15 LYS 72 HD2 -0.06 -0.01 0.05 -0.04 1.69 1.63 1do9A15 LYS 72 HD3 -0.07 -0.01 0.01 -0.04 1.68 1.57 1do9A15 LYS 72 HE2 -0.05 -0.03 0.01 -0.04 2.99 2.88 1do9A15 LYS 72 HE3 -0.06 0.03 0.02 -0.04 2.99 2.95 1do9A15 THR 73 H -0.39 0.35 -0.48 -0.55 8.28 7.21 1do9A15 THR 73 HA -0.12 0.15 0.73 -0.75 4.39 4.40 1do9A15 THR 73 HB -0.29 -0.03 0.06 -0.04 4.32 4.02 1do9A15 THR 73 HG23 -0.53 0.02 -0.03 -0.04 1.22 0.64 1do9A15 PHE 74 H -0.19 0.32 -0.12 -0.55 8.34 7.79 1do9A15 PHE 74 HA -0.05 0.12 0.74 -0.75 4.62 4.68 1do9A15 PHE 74 HB2 0.07 0.00 0.08 -0.04 3.15 3.26 1do9A15 PHE 74 HB3 0.01 -0.10 -0.03 -0.04 3.06 2.90 1do9A15 PHE 74 HD2 -0.17 0.03 -0.23 -0.04 7.28 6.86 1do9A15 PHE 74 HE2 -0.84 -0.02 -0.12 -0.04 7.38 6.36 1do9A15 PHE 74 HZ -1.01 0.00 -0.07 -0.04 7.32 6.20 1do9A15 ILE 75 H 0.02 0.38 -0.05 -0.55 8.25 8.05 1do9A15 ILE 75 HA -0.50 0.00 0.74 -0.75 4.18 3.67 1do9A15 ILE 75 HB -0.25 0.09 0.15 -0.04 1.89 1.84 1do9A15 ILE 75 HG12 -0.67 0.15 0.12 -0.04 1.49 1.05 1do9A15 ILE 75 HG13 -2.03 -0.11 -0.09 -0.04 1.21 -1.07 1do9A15 ILE 75 HG23 -0.24 -0.01 -0.01 -0.04 0.93 0.63 1do9A15 ILE 75 HD13 -0.45 -0.00 -0.02 -0.04 0.88 0.36 1do9A15 ILE 76 H -0.40 0.32 0.47 -0.55 8.25 8.09 1do9A15 ILE 76 HA -0.19 0.22 0.82 -0.75 4.18 4.27 1do9A15 ILE 76 HB -0.32 -0.02 0.12 -0.04 1.89 1.62 1do9A15 ILE 76 HG12 -1.69 -0.09 -0.13 -0.04 1.49 -0.46 1do9A15 ILE 76 HG13 -0.88 0.10 -0.15 -0.04 1.21 0.24 1do9A15 ILE 76 HG23 -0.22 0.05 0.00 -0.04 0.93 0.72 1do9A15 ILE 76 HD13 -1.65 -0.03 -0.29 -0.04 0.88 -1.13 1do9A15 GLY 77 H -0.35 0.43 0.20 -0.55 8.43 8.17 1do9A15 GLY 77 HA2 -0.24 0.00 0.36 -0.51 4.01 3.62 1do9A15 GLY 77 HA3 -0.09 0.01 0.39 -0.51 4.01 3.81 1do9A15 GLU 78 H -0.15 0.13 0.33 -0.55 8.60 8.36 1do9A15 GLU 78 HA -0.12 -0.04 0.81 -0.75 4.29 4.19 1do9A15 GLU 78 HB2 -0.14 0.09 0.06 -0.04 2.09 2.06 1do9A15 GLU 78 HB3 -0.09 -0.09 0.13 -0.04 1.99 1.90 1do9A15 GLU 78 HG2 0.07 -0.08 0.22 -0.04 2.34 2.51 1do9A15 GLU 78 HG3 -0.02 0.10 0.21 -0.04 2.34 2.59 1do9A15 LEU 79 H 0.07 0.25 -0.07 -0.55 8.37 8.07 1do9A15 LEU 79 HA 0.19 0.14 0.57 -0.75 4.35 4.50 1do9A15 LEU 79 HB2 0.14 0.10 -0.10 -0.04 1.64 1.74 1do9A15 LEU 79 HB3 0.15 0.04 -0.07 -0.04 1.64 1.71 1do9A15 LEU 79 HG 0.11 0.03 -0.10 -0.04 1.64 1.64 1do9A15 LEU 79 HD13 0.14 -0.02 -0.12 -0.04 0.93 0.88 1do9A15 LEU 79 HD23 0.08 -0.02 -0.33 -0.04 0.89 0.58 1do9A15 HIS 80 H 0.29 0.26 0.21 -0.55 8.41 8.62 1do9A15 HIS 80 HA 0.11 0.15 0.33 -0.75 4.63 4.47 1do9A15 HIS 80 HB2 0.07 -0.05 0.15 -0.04 3.26 3.39 1do9A15 HIS 80 HB3 0.03 -0.22 -0.04 -0.04 3.20 2.93 1do9A15 HIS 80 HD2 0.13 -0.02 -0.72 -0.04 6.97 6.31 1do9A15 HIS 80 HE1 0.02 0.04 0.00 -0.04 7.75 7.76 1do9A15 PRO 81 HA 0.01 0.17 0.28 -0.51 4.44 4.39 1do9A15 PRO 81 HB2 -0.12 0.07 0.03 -0.04 2.28 2.22 1do9A15 PRO 81 HB3 -0.17 0.08 0.11 -0.04 2.02 1.99 1do9A15 PRO 81 HG2 -0.26 0.04 0.07 -0.04 2.03 1.84 1do9A15 PRO 81 HG3 -0.52 0.09 0.08 -0.04 2.03 1.64 1do9A15 PRO 81 HD2 -0.52 0.05 0.19 -0.04 3.68 3.37 1do9A15 PRO 81 HD3 -0.44 0.18 0.21 -0.04 3.65 3.56 1do9A15 ASP 82 H 0.02 0.08 -0.25 -0.55 8.40 7.70 1do9A15 ASP 82 HA 0.02 0.17 0.58 -0.75 4.63 4.64 1do9A15 ASP 82 HB2 0.13 -0.12 0.07 -0.04 2.71 2.75 1do9A15 ASP 82 HB3 0.06 0.16 0.05 -0.04 2.70 2.92 1do9A15 ASP 83 H 0.13 0.15 -0.35 -0.55 8.40 7.78 1do9A15 ASP 83 HA 0.06 0.04 0.23 -0.75 4.63 4.20 1do9A15 ASP 83 HB2 0.10 -0.12 0.09 -0.04 2.71 2.73 1do9A15 ASP 83 HB3 0.13 0.16 0.02 -0.04 2.70 2.97 1do9A15 ARG 84 H 0.05 0.17 -0.82 -0.55 8.46 7.32 1do9A15 ARG 84 HA 0.03 0.00 0.21 -0.75 4.34 3.82 1do9A15 ARG 84 HB2 0.05 -0.01 0.02 -0.04 1.90 1.92 1do9A15 ARG 84 HB3 0.01 0.16 0.02 -0.04 1.80 1.95 1do9A15 ARG 84 HG2 -0.07 -0.03 0.07 -0.04 1.67 1.60 1do9A15 ARG 84 HG3 0.00 -0.01 0.00 -0.04 1.67 1.63 1do9A15 ARG 84 HD2 -0.02 0.03 -0.32 -0.04 3.22 2.87 1do9A15 ARG 84 HD3 -0.06 -0.03 -0.05 -0.04 3.22 3.04 1do9A15 SER 85 H 0.01 0.19 -0.28 -0.55 8.46 7.83 1do9A15 SER 85 HA 0.00 0.03 0.25 -0.75 4.49 4.02 1do9A15 SER 85 HB2 -0.02 0.24 0.33 -0.04 3.95 4.46 1do9A15 SER 85 HB3 -0.01 -0.04 -0.17 -0.04 3.93 3.67 1do9A15 LYS 86 H 0.02 0.50 0.08 -0.55 8.42 8.46 1do9A15 LYS 86 HA 0.01 0.11 0.69 -0.75 4.32 4.37 1do9A15 LYS 86 HB2 0.00 -0.01 -0.04 -0.04 1.87 1.79 1do9A15 LYS 86 HB3 0.00 -0.07 0.18 -0.04 1.79 1.86 1do9A15 LYS 86 HG2 0.00 -0.01 0.09 -0.04 1.46 1.50 1do9A15 LYS 86 HG3 -0.00 0.17 -0.06 -0.04 1.46 1.52 1do9A15 LYS 86 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1do9A15 LYS 86 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.57 1do9A15 LYS 86 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1do9A15 LYS 86 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 1do9A15 LEU 87 H 0.01 0.21 -0.07 -0.55 8.37 7.98 1do9A15 LEU 87 HA 0.02 0.14 0.74 -0.75 4.35 4.50 1do9A15 LEU 87 HB2 0.02 0.04 0.08 -0.04 1.64 1.74 1do9A15 LEU 87 HB3 0.02 -0.00 0.14 -0.04 1.64 1.76 1do9A15 LEU 87 HG 0.03 0.06 -0.46 -0.04 1.64 1.23 1do9A15 LEU 87 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 1do9A15 LEU 87 HD23 0.04 -0.03 -0.19 -0.04 0.89 0.66 1do9A15 SER 88 H 0.01 0.22 -0.47 -0.55 8.46 7.67 1do9A15 SER 88 HA 0.01 0.10 0.50 -0.75 4.49 4.35 1do9A15 SER 88 HB2 0.01 0.06 -0.25 -0.04 3.95 3.72 1do9A15 SER 88 HB3 0.01 -0.02 0.06 -0.04 3.93 3.94 1do9A15 LYS 89 H 0.01 0.15 0.06 -0.55 8.42 8.09 1do9A15 LYS 89 HA 0.00 0.18 0.86 -0.75 4.32 4.61 1do9A15 LYS 89 HB2 0.01 -0.06 0.04 -0.04 1.87 1.82 1do9A15 LYS 89 HB3 0.01 -0.05 0.13 -0.04 1.79 1.84 1do9A15 LYS 89 HG2 0.01 -0.07 -0.00 -0.04 1.46 1.35 1do9A15 LYS 89 HG3 0.00 0.34 -0.06 -0.04 1.46 1.71 1do9A15 LYS 89 HD2 -0.00 0.01 0.07 -0.04 1.69 1.73 1do9A15 LYS 89 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.58 1do9A15 LYS 89 HE2 -0.00 0.14 -0.03 -0.04 2.99 3.05 1do9A15 LYS 89 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.92 1do9A15 PRO 90 HA 0.00 0.08 0.55 -0.51 4.44 4.56 1do9A15 PRO 90 HB2 0.00 0.08 0.13 -0.04 2.28 2.45 1do9A15 PRO 90 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 1do9A15 PRO 90 HG2 0.00 0.07 0.03 -0.04 2.03 2.09 1do9A15 PRO 90 HG3 0.00 0.03 0.08 -0.04 2.03 2.09 1do9A15 PRO 90 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 1do9A15 PRO 90 HD3 0.00 0.23 0.21 -0.04 3.65 4.05 1do9A15 MET 91 H 0.00 0.06 0.14 -0.55 8.47 8.12 1do9A15 MET 91 HA 0.00 0.18 0.72 -0.75 4.52 4.67 1do9A15 MET 91 HB2 0.00 0.01 0.17 -0.04 2.15 2.29 1do9A15 MET 91 HB3 0.00 0.01 0.06 -0.04 2.03 2.06 1do9A15 MET 91 HG2 0.00 -0.04 0.05 -0.04 2.63 2.60 1do9A15 MET 91 HG3 0.00 0.01 -0.27 -0.04 2.56 2.26 1do9A15 MET 91 HE3 0.00 -0.00 -0.08 -0.04 2.10 1.98 1do9A15 GLU 92 H 0.00 0.32 0.23 -0.55 8.60 8.61 1do9A15 GLU 92 HA 0.00 0.11 0.56 -0.75 4.29 4.20 1do9A15 GLU 92 HB2 0.00 -0.01 -0.25 -0.04 2.09 1.79 1do9A15 GLU 92 HB3 -0.00 0.02 -0.04 -0.04 1.99 1.93 1do9A15 GLU 92 HG2 -0.00 0.10 0.13 -0.04 2.34 2.53 1do9A15 GLU 92 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.28 1do9A15 THR 93 H -0.00 0.30 0.19 -0.55 8.28 8.23 1do9A15 THR 93 HA 0.00 0.16 0.47 -0.75 4.39 4.26 1do9A15 THR 93 HB 0.00 0.13 -0.16 -0.04 4.32 4.24 1do9A15 THR 93 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 1do9A15 LEU 94 H 0.00 0.15 0.06 -0.55 8.37 8.03 1do9A15 LEU 94 HA -0.00 0.16 0.47 -0.75 4.35 4.22 1do9A15 LEU 94 HB2 0.00 0.02 0.08 -0.04 1.64 1.70 1do9A15 LEU 94 HB3 0.00 0.01 0.10 -0.04 1.64 1.70 1do9A15 LEU 94 HG -0.00 0.03 0.06 -0.04 1.64 1.69 1do9A15 LEU 94 HD13 -0.00 0.00 0.02 -0.04 0.93 0.92 1do9A15 LEU 94 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87