============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 9 0.900 -2.545 -3.833 -5.996 -99.200 -91.000 PHE 29 1.000 1.469 8.306 2.673 -99.200 -91.000 PHE 45 1.000 -2.644 -7.006 -1.301 -99.200 -91.000 TYR 60 0.840 4.306 12.842 -2.188 -99.200 -91.000 TYR 61 0.840 3.528 7.611 -2.343 -99.200 -91.000 TYR 74 0.840 3.641 2.015 -11.047 -99.200 -91.000 PHE 77 1.000 -6.999 4.809 -3.151 -99.200 -91.000 HIS 80 0.900 -12.687 -1.717 1.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjqA9 SER 12 HA -0.01 -0.08 0.20 -0.75 4.49 3.84 1sjqA9 SER 12 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.91 1sjqA9 SER 12 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 1sjqA9 GLY 13 H -0.03 0.17 0.15 -0.55 8.43 8.17 1sjqA9 GLY 13 HA2 -0.06 0.16 0.60 -0.51 4.01 4.21 1sjqA9 GLY 13 HA3 -0.04 0.03 0.26 -0.51 4.01 3.76 1sjqA9 VAL 14 H -0.12 0.29 0.15 -0.55 8.24 8.02 1sjqA9 VAL 14 HA -0.07 0.15 0.62 -0.75 4.13 4.07 1sjqA9 VAL 14 HB -0.14 -0.09 0.02 -0.04 2.12 1.87 1sjqA9 VAL 14 HG13 -0.08 0.01 -0.01 -0.04 0.97 0.86 1sjqA9 VAL 14 HG23 -0.30 -0.00 -0.18 -0.04 0.95 0.43 1sjqA9 PRO 15 HA -0.02 0.03 0.42 -0.51 4.44 4.36 1sjqA9 PRO 15 HB2 0.02 -0.07 0.15 -0.04 2.28 2.34 1sjqA9 PRO 15 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1sjqA9 PRO 15 HG2 0.00 0.04 0.11 -0.04 2.03 2.14 1sjqA9 PRO 15 HG3 -0.01 0.06 0.11 -0.04 2.03 2.14 1sjqA9 PRO 15 HD2 -0.05 0.09 0.20 -0.04 3.68 3.88 1sjqA9 PRO 15 HD3 -0.04 0.17 0.21 -0.04 3.65 3.95 1sjqA9 SER 16 H -0.06 0.03 -0.05 -0.55 8.46 7.84 1sjqA9 SER 16 HA -0.11 -0.02 0.31 -0.75 4.49 3.91 1sjqA9 SER 16 HB2 -0.57 0.01 -0.23 -0.04 3.95 3.11 1sjqA9 SER 16 HB3 -0.02 0.32 0.02 -0.04 3.93 4.21 1sjqA9 ARG 17 H 0.09 0.08 0.08 -0.55 8.46 8.15 1sjqA9 ARG 17 HA 0.12 0.08 0.50 -0.75 4.34 4.29 1sjqA9 ARG 17 HB2 0.22 -0.06 -0.40 -0.04 1.90 1.61 1sjqA9 ARG 17 HB3 0.19 0.02 -0.07 -0.04 1.80 1.90 1sjqA9 ARG 17 HG2 0.10 -0.01 -0.00 -0.04 1.67 1.72 1sjqA9 ARG 17 HG3 0.09 0.03 0.13 -0.04 1.67 1.89 1sjqA9 ARG 17 HD2 0.07 0.02 -0.02 -0.04 3.22 3.25 1sjqA9 ARG 17 HD3 0.12 -0.08 -0.12 -0.04 3.22 3.10 1sjqA9 VAL 18 H 0.07 0.04 0.16 -0.55 8.24 7.96 1sjqA9 VAL 18 HA 0.15 0.44 0.98 -0.75 4.13 4.94 1sjqA9 VAL 18 HB 0.09 -0.00 0.12 -0.04 2.12 2.29 1sjqA9 VAL 18 HG13 0.24 0.03 -0.20 -0.04 0.97 1.00 1sjqA9 VAL 18 HG23 0.22 -0.01 -0.07 -0.04 0.95 1.05 1sjqA9 ILE 19 H 0.11 0.47 0.20 -0.55 8.25 8.49 1sjqA9 ILE 19 HA 0.00 0.06 0.59 -0.75 4.18 4.09 1sjqA9 ILE 19 HB 0.04 -0.03 0.07 -0.04 1.89 1.93 1sjqA9 ILE 19 HG12 -0.12 0.07 -0.13 -0.04 1.49 1.27 1sjqA9 ILE 19 HG13 -0.37 -0.03 -0.26 -0.04 1.21 0.51 1sjqA9 ILE 19 HG23 -0.08 0.01 -0.32 -0.04 0.93 0.50 1sjqA9 ILE 19 HD13 0.15 -0.05 -0.33 -0.04 0.88 0.61 1sjqA9 HIS 20 H 0.05 0.30 0.38 -0.55 8.41 8.60 1sjqA9 HIS 20 HA -0.38 0.26 0.79 -0.75 4.63 4.55 1sjqA9 HIS 20 HB2 -0.06 0.02 0.06 -0.04 3.26 3.24 1sjqA9 HIS 20 HB3 -0.06 0.00 0.07 -0.04 3.20 3.17 1sjqA9 HIS 20 HD2 -0.79 0.04 -0.14 -0.04 6.97 6.03 1sjqA9 HIS 20 HE1 -0.03 -0.04 -0.08 -0.04 7.75 7.55 1sjqA9 ILE 21 H -0.43 0.70 0.34 -0.55 8.25 8.32 1sjqA9 ILE 21 HA -0.32 0.22 0.93 -0.75 4.18 4.26 1sjqA9 ILE 21 HB -0.23 -0.32 0.26 -0.04 1.89 1.57 1sjqA9 ILE 21 HG12 -0.14 0.03 -0.13 -0.04 1.49 1.21 1sjqA9 ILE 21 HG13 -0.15 0.05 -0.09 -0.04 1.21 0.98 1sjqA9 ILE 21 HG23 -0.17 0.09 -0.20 -0.04 0.93 0.61 1sjqA9 ILE 21 HD13 -0.07 -0.03 -0.10 -0.04 0.88 0.64 1sjqA9 ARG 22 H -0.40 0.19 0.08 -0.55 8.46 7.78 1sjqA9 ARG 22 HA -0.28 0.14 0.57 -0.75 4.34 4.01 1sjqA9 ARG 22 HB2 -0.16 0.04 0.04 -0.04 1.90 1.78 1sjqA9 ARG 22 HB3 0.10 -0.02 0.02 -0.04 1.80 1.86 1sjqA9 ARG 22 HG2 0.14 0.06 0.06 -0.04 1.67 1.89 1sjqA9 ARG 22 HG3 0.19 0.01 -0.01 -0.04 1.67 1.82 1sjqA9 ARG 22 HD2 0.12 0.01 0.03 -0.04 3.22 3.34 1sjqA9 ARG 22 HD3 0.07 -0.16 0.14 -0.04 3.22 3.23 1sjqA9 LYS 23 H -0.04 0.14 0.20 -0.55 8.42 8.16 1sjqA9 LYS 23 HA -0.12 0.02 0.37 -0.75 4.32 3.84 1sjqA9 LYS 23 HB2 -0.35 -0.09 -0.05 -0.04 1.87 1.33 1sjqA9 LYS 23 HB3 -0.59 0.06 0.23 -0.04 1.79 1.45 1sjqA9 LYS 23 HG2 -0.46 -0.02 0.07 -0.04 1.46 1.01 1sjqA9 LYS 23 HG3 -0.24 0.06 0.16 -0.04 1.46 1.40 1sjqA9 LYS 23 HD2 -0.08 0.01 0.11 -0.04 1.69 1.70 1sjqA9 LYS 23 HD3 -0.03 -0.03 0.07 -0.04 1.68 1.64 1sjqA9 LYS 23 HE2 -0.10 0.02 0.05 -0.04 2.99 2.92 1sjqA9 LYS 23 HE3 -0.04 -0.02 0.04 -0.04 2.99 2.93 1sjqA9 LEU 24 H -0.12 0.25 -0.53 -0.55 8.37 7.42 1sjqA9 LEU 24 HA -0.13 0.23 0.85 -0.75 4.35 4.55 1sjqA9 LEU 24 HB2 -0.16 0.26 -0.28 -0.04 1.64 1.41 1sjqA9 LEU 24 HB3 -0.13 -0.03 -0.01 -0.04 1.64 1.42 1sjqA9 LEU 24 HG -0.11 0.06 -0.13 -0.04 1.64 1.42 1sjqA9 LEU 24 HD13 -0.08 -0.06 -0.13 -0.04 0.93 0.62 1sjqA9 LEU 24 HD23 -0.07 -0.04 -0.45 -0.04 0.89 0.29 1sjqA9 PRO 25 HA -0.03 0.06 0.28 -0.51 4.44 4.24 1sjqA9 PRO 25 HB2 -0.03 -0.05 0.11 -0.04 2.28 2.27 1sjqA9 PRO 25 HB3 -0.03 0.04 0.04 -0.04 2.02 2.03 1sjqA9 PRO 25 HG2 -0.06 0.02 0.00 -0.04 2.03 1.96 1sjqA9 PRO 25 HG3 -0.06 0.05 -0.03 -0.04 2.03 1.95 1sjqA9 PRO 25 HD2 -0.08 0.06 0.02 -0.04 3.68 3.64 1sjqA9 PRO 25 HD3 -0.10 0.36 -0.16 -0.04 3.65 3.72 1sjqA9 ILE 26 H -0.02 0.45 0.40 -0.55 8.25 8.54 1sjqA9 ILE 26 HA -0.01 -0.11 0.15 -0.75 4.18 3.46 1sjqA9 ILE 26 HB 0.03 0.02 -0.10 -0.04 1.89 1.80 1sjqA9 ILE 26 HG12 0.00 0.22 -0.09 -0.04 1.49 1.58 1sjqA9 ILE 26 HG13 0.09 0.26 -0.04 -0.04 1.21 1.48 1sjqA9 ILE 26 HG23 0.05 -0.06 -0.51 -0.04 0.93 0.36 1sjqA9 ILE 26 HD13 0.03 -0.06 -0.21 -0.04 0.88 0.59 1sjqA9 ASP 27 H -0.00 -0.03 0.08 -0.55 8.40 7.90 1sjqA9 ASP 27 HA 0.01 -0.04 0.31 -0.75 4.63 4.15 1sjqA9 ASP 27 HB2 0.00 0.10 0.48 -0.04 2.71 3.25 1sjqA9 ASP 27 HB3 -0.01 0.15 -0.23 -0.04 2.70 2.57 1sjqA9 VAL 28 H -0.01 0.07 0.02 -0.55 8.24 7.77 1sjqA9 VAL 28 HA -0.02 0.11 0.29 -0.75 4.13 3.76 1sjqA9 VAL 28 HB -0.03 -0.09 0.16 -0.04 2.12 2.12 1sjqA9 VAL 28 HG13 -0.04 0.05 -0.06 -0.04 0.97 0.88 1sjqA9 VAL 28 HG23 -0.02 0.02 -0.18 -0.04 0.95 0.72 1sjqA9 THR 29 H -0.02 0.14 0.12 -0.55 8.28 7.98 1sjqA9 THR 29 HA -0.00 0.29 0.95 -0.75 4.39 4.88 1sjqA9 THR 29 HB -0.00 -0.06 0.06 -0.04 4.32 4.28 1sjqA9 THR 29 HG23 -0.01 0.05 -0.07 -0.04 1.22 1.15 1sjqA9 GLU 30 H 0.00 0.25 0.14 -0.55 8.60 8.45 1sjqA9 GLU 30 HA 0.01 0.11 0.42 -0.75 4.29 4.07 1sjqA9 GLU 30 HB2 0.01 0.07 0.17 -0.04 2.09 2.30 1sjqA9 GLU 30 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 1sjqA9 GLU 30 HG2 0.02 0.05 -0.01 -0.04 2.34 2.36 1sjqA9 GLU 30 HG3 0.02 -0.05 0.00 -0.04 2.34 2.27 1sjqA9 GLY 31 H 0.00 0.16 0.01 -0.55 8.43 8.05 1sjqA9 GLY 31 HA2 -0.00 0.08 0.29 -0.51 4.01 3.86 1sjqA9 GLY 31 HA3 -0.01 0.10 0.26 -0.51 4.01 3.86 1sjqA9 GLU 32 H -0.01 -0.00 -0.95 -0.55 8.60 7.10 1sjqA9 GLU 32 HA -0.02 0.10 0.44 -0.75 4.29 4.05 1sjqA9 GLU 32 HB2 -0.02 -0.06 0.07 -0.04 2.09 2.03 1sjqA9 GLU 32 HB3 -0.03 0.09 0.02 -0.04 1.99 2.02 1sjqA9 GLU 32 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.27 1sjqA9 GLU 32 HG3 -0.02 0.08 0.04 -0.04 2.34 2.39 1sjqA9 VAL 33 H -0.01 0.30 0.09 -0.55 8.24 8.07 1sjqA9 VAL 33 HA -0.02 0.12 0.37 -0.75 4.13 3.84 1sjqA9 VAL 33 HB 0.00 -0.04 0.12 -0.04 2.12 2.17 1sjqA9 VAL 33 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1sjqA9 VAL 33 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.88 1sjqA9 ILE 34 H 0.00 0.69 -0.11 -0.55 8.25 8.28 1sjqA9 ILE 34 HA 0.01 0.02 0.34 -0.75 4.18 3.80 1sjqA9 ILE 34 HB 0.00 0.01 -0.13 -0.04 1.89 1.73 1sjqA9 ILE 34 HG12 0.02 -0.00 -0.05 -0.04 1.49 1.42 1sjqA9 ILE 34 HG13 0.03 -0.02 -0.08 -0.04 1.21 1.09 1sjqA9 ILE 34 HG23 0.00 0.00 -0.16 -0.04 0.93 0.73 1sjqA9 ILE 34 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 1sjqA9 SER 35 H -0.02 0.38 -0.45 -0.55 8.46 7.83 1sjqA9 SER 35 HA -0.04 -0.06 0.36 -0.75 4.49 4.00 1sjqA9 SER 35 HB2 -0.02 -0.11 0.17 -0.04 3.95 3.95 1sjqA9 SER 35 HB3 -0.02 0.16 0.39 -0.04 3.93 4.41 1sjqA9 LEU 36 H -0.05 0.38 -0.44 -0.55 8.37 7.70 1sjqA9 LEU 36 HA -0.16 0.05 0.47 -0.75 4.35 3.96 1sjqA9 LEU 36 HB2 0.01 0.18 0.13 -0.04 1.64 1.92 1sjqA9 LEU 36 HB3 0.09 -0.01 -0.04 -0.04 1.64 1.64 1sjqA9 LEU 36 HG 0.19 -0.02 0.03 -0.04 1.64 1.80 1sjqA9 LEU 36 HD13 0.00 0.06 -0.02 -0.04 0.93 0.93 1sjqA9 LEU 36 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1sjqA9 GLY 37 H -0.12 0.24 -0.25 -0.55 8.43 7.76 1sjqA9 GLY 37 HA2 -0.28 0.05 0.37 -0.51 4.01 3.65 1sjqA9 GLY 37 HA3 0.01 -0.07 0.21 -0.51 4.01 3.64 1sjqA9 LEU 38 H -0.15 0.46 -0.40 -0.55 8.37 7.74 1sjqA9 LEU 38 HA -0.04 -0.01 0.28 -0.75 4.35 3.83 1sjqA9 LEU 38 HB2 -0.10 0.45 0.18 -0.04 1.64 2.12 1sjqA9 LEU 38 HB3 -0.06 -0.04 -0.02 -0.04 1.64 1.48 1sjqA9 LEU 38 HG -0.03 -0.05 0.03 -0.04 1.64 1.55 1sjqA9 LEU 38 HD13 -0.03 0.03 -0.09 -0.04 0.93 0.80 1sjqA9 LEU 38 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.84 1sjqA9 PRO 39 HA -0.02 0.01 0.35 -0.51 4.44 4.27 1sjqA9 PRO 39 HB2 0.01 0.01 -0.05 -0.04 2.28 2.21 1sjqA9 PRO 39 HB3 -0.06 -0.05 0.08 -0.04 2.02 1.95 1sjqA9 PRO 39 HG2 -0.71 0.24 0.06 -0.04 2.03 1.57 1sjqA9 PRO 39 HG3 -0.20 -0.05 0.07 -0.04 2.03 1.82 1sjqA9 PRO 39 HD2 -0.36 0.09 -0.52 -0.04 3.68 2.86 1sjqA9 PRO 39 HD3 -0.15 0.07 0.10 -0.04 3.65 3.63 1sjqA9 PHE 40 H -0.18 0.24 -0.64 -0.55 8.34 7.20 1sjqA9 PHE 40 HA 0.01 0.04 0.53 -0.75 4.62 4.45 1sjqA9 PHE 40 HB2 0.04 0.04 0.15 -0.04 3.15 3.34 1sjqA9 PHE 40 HB3 0.04 0.10 0.20 -0.04 3.06 3.37 1sjqA9 PHE 40 HD2 0.04 -0.07 -0.18 -0.04 7.28 7.03 1sjqA9 PHE 40 HE2 0.15 -0.05 -0.11 -0.04 7.38 7.32 1sjqA9 PHE 40 HZ -0.32 0.00 -0.03 -0.04 7.32 6.93 1sjqA9 GLY 41 H 0.11 0.74 -0.11 -0.55 8.43 8.62 1sjqA9 GLY 41 HA2 0.07 0.05 0.28 -0.51 4.01 3.89 1sjqA9 GLY 41 HA3 0.09 -0.14 0.60 -0.51 4.01 4.06 1sjqA9 LYS 42 H 0.08 0.09 0.14 -0.55 8.42 8.17 1sjqA9 LYS 42 HA 0.04 0.18 0.64 -0.75 4.32 4.43 1sjqA9 LYS 42 HB2 0.04 -0.10 -0.05 -0.04 1.87 1.71 1sjqA9 LYS 42 HB3 0.03 0.05 -0.10 -0.04 1.79 1.73 1sjqA9 LYS 42 HG2 0.02 -0.00 0.09 -0.04 1.46 1.53 1sjqA9 LYS 42 HG3 0.03 0.20 -0.27 -0.04 1.46 1.38 1sjqA9 LYS 42 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1sjqA9 LYS 42 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1sjqA9 LYS 42 HE2 0.03 -0.07 -0.12 -0.04 2.99 2.79 1sjqA9 LYS 42 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 1sjqA9 VAL 43 H 0.04 0.19 0.07 -0.55 8.24 7.99 1sjqA9 VAL 43 HA 0.07 0.16 0.68 -0.75 4.13 4.28 1sjqA9 VAL 43 HB 0.03 0.02 0.13 -0.04 2.12 2.27 1sjqA9 VAL 43 HG13 0.05 -0.01 -0.20 -0.04 0.97 0.77 1sjqA9 VAL 43 HG23 0.05 0.02 -0.10 -0.04 0.95 0.87 1sjqA9 THR 44 H 0.06 1.04 0.46 -0.55 8.28 9.30 1sjqA9 THR 44 HA 0.04 0.11 0.62 -0.75 4.39 4.40 1sjqA9 THR 44 HB 0.04 -0.02 0.04 -0.04 4.32 4.33 1sjqA9 THR 44 HG23 0.05 -0.04 -0.37 -0.04 1.22 0.83 1sjqA9 ASN 45 H 0.06 0.04 -0.10 -0.55 8.53 7.98 1sjqA9 ASN 45 HA 0.04 0.03 0.32 -0.75 4.76 4.39 1sjqA9 ASN 45 HB2 0.04 0.12 -0.46 -0.04 2.88 2.55 1sjqA9 ASN 45 HB3 0.05 -0.04 -0.05 -0.04 2.79 2.71 1sjqA9 ASN 45 HD21 0.03 0.35 0.26 -0.04 7.03 7.63 1sjqA9 ASN 45 HD22 0.02 -0.07 0.02 -0.04 7.74 7.68 1sjqA9 LEU 46 H 0.05 0.22 0.08 -0.55 8.37 8.17 1sjqA9 LEU 46 HA 0.09 0.37 1.17 -0.75 4.35 5.24 1sjqA9 LEU 46 HB2 0.06 -0.05 -0.06 -0.04 1.64 1.54 1sjqA9 LEU 46 HB3 0.05 -0.03 0.10 -0.04 1.64 1.72 1sjqA9 LEU 46 HG 0.05 -0.05 -0.14 -0.04 1.64 1.46 1sjqA9 LEU 46 HD13 0.05 -0.03 -0.29 -0.04 0.93 0.62 1sjqA9 LEU 46 HD23 0.09 0.03 -0.38 -0.04 0.89 0.59 1sjqA9 LEU 47 H 0.14 0.85 0.30 -0.55 8.37 9.11 1sjqA9 LEU 47 HA 0.07 0.13 0.99 -0.75 4.35 4.78 1sjqA9 LEU 47 HB2 0.03 -0.02 -0.08 -0.04 1.64 1.52 1sjqA9 LEU 47 HB3 0.03 0.06 0.09 -0.04 1.64 1.78 1sjqA9 LEU 47 HG 0.02 0.00 0.00 -0.04 1.64 1.63 1sjqA9 LEU 47 HD13 -0.04 -0.00 -0.05 -0.04 0.93 0.80 1sjqA9 LEU 47 HD23 -0.04 0.01 -0.37 -0.04 0.89 0.44 1sjqA9 MET 48 H 0.08 0.19 0.15 -0.55 8.47 8.34 1sjqA9 MET 48 HA 0.20 0.16 0.97 -0.75 4.52 5.09 1sjqA9 MET 48 HB2 0.06 0.02 0.04 -0.04 2.15 2.23 1sjqA9 MET 48 HB3 0.06 -0.02 -0.14 -0.04 2.03 1.89 1sjqA9 MET 48 HG2 0.03 0.02 -0.13 -0.04 2.63 2.51 1sjqA9 MET 48 HG3 0.07 -0.03 -0.32 -0.04 2.56 2.24 1sjqA9 MET 48 HE3 0.00 0.03 -0.33 -0.04 2.10 1.76 1sjqA9 LEU 49 H 0.22 0.51 0.19 -0.55 8.37 8.75 1sjqA9 LEU 49 HA 0.08 0.13 1.01 -0.75 4.35 4.81 1sjqA9 LEU 49 HB2 0.37 0.25 0.24 -0.04 1.64 2.46 1sjqA9 LEU 49 HB3 0.13 -0.03 0.12 -0.04 1.64 1.81 1sjqA9 LEU 49 HG 0.04 -0.02 -0.31 -0.04 1.64 1.31 1sjqA9 LEU 49 HD13 -0.14 0.01 -0.04 -0.04 0.93 0.72 1sjqA9 LEU 49 HD23 0.00 0.00 0.03 -0.04 0.89 0.88 1sjqA9 LYS 50 H 0.05 0.23 0.05 -0.55 8.42 8.20 1sjqA9 LYS 50 HA 0.03 0.14 0.34 -0.75 4.32 4.08 1sjqA9 LYS 50 HB2 0.02 -0.04 0.09 -0.04 1.87 1.90 1sjqA9 LYS 50 HB3 0.02 0.02 0.06 -0.04 1.79 1.84 1sjqA9 LYS 50 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 1sjqA9 LYS 50 HG3 0.02 0.27 -0.08 -0.04 1.46 1.62 1sjqA9 LYS 50 HD2 0.03 -0.07 0.02 -0.04 1.69 1.63 1sjqA9 LYS 50 HD3 0.02 0.01 -0.00 -0.04 1.68 1.66 1sjqA9 LYS 50 HE2 0.02 0.05 -0.37 -0.04 2.99 2.64 1sjqA9 LYS 50 HE3 0.03 -0.03 -0.20 -0.04 2.99 2.75 1sjqA9 GLY 51 H 0.05 -0.02 -0.67 -0.55 8.43 7.25 1sjqA9 GLY 51 HA2 0.03 0.09 0.63 -0.51 4.01 4.25 1sjqA9 GLY 51 HA3 0.04 0.03 0.27 -0.51 4.01 3.83 1sjqA9 LYS 52 H 0.03 0.20 0.19 -0.55 8.42 8.28 1sjqA9 LYS 52 HA 0.03 -0.00 0.33 -0.75 4.32 3.93 1sjqA9 LYS 52 HB2 0.06 0.01 -0.50 -0.04 1.87 1.39 1sjqA9 LYS 52 HB3 0.08 0.06 0.07 -0.04 1.79 1.96 1sjqA9 LYS 52 HG2 0.05 -0.00 -0.00 -0.04 1.46 1.46 1sjqA9 LYS 52 HG3 0.04 -0.00 0.09 -0.04 1.46 1.55 1sjqA9 LYS 52 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.65 1sjqA9 LYS 52 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.61 1sjqA9 LYS 52 HE2 0.04 -0.06 -0.23 -0.04 2.99 2.70 1sjqA9 LYS 52 HE3 0.04 0.04 -0.08 -0.04 2.99 2.94 1sjqA9 ASN 53 H 0.04 0.08 -0.89 -0.55 8.53 7.22 1sjqA9 ASN 53 HA 0.02 -0.09 0.36 -0.75 4.76 4.30 1sjqA9 ASN 53 HB2 -0.00 0.20 -0.07 -0.04 2.88 2.96 1sjqA9 ASN 53 HB3 -0.03 -0.02 -0.40 -0.04 2.79 2.30 1sjqA9 ASN 53 HD21 -0.01 0.01 -0.07 -0.04 7.03 6.92 1sjqA9 ASN 53 HD22 -0.01 0.03 -0.17 -0.04 7.74 7.55 1sjqA9 GLN 54 H 0.06 0.32 0.10 -0.55 8.47 8.41 1sjqA9 GLN 54 HA -0.12 0.41 0.77 -0.75 4.36 4.67 1sjqA9 GLN 54 HB2 0.16 -0.06 -0.04 -0.04 2.15 2.17 1sjqA9 GLN 54 HB3 0.13 -0.00 -0.06 -0.04 2.02 2.05 1sjqA9 GLN 54 HG2 0.18 0.11 -0.14 -0.04 2.40 2.51 1sjqA9 GLN 54 HG3 0.10 -0.13 -1.17 -0.04 2.39 1.15 1sjqA9 GLN 54 HE21 0.14 0.05 -0.03 -0.04 6.97 7.09 1sjqA9 GLN 54 HE22 0.06 -0.07 -0.05 -0.04 7.69 7.59 1sjqA9 ALA 55 H -0.29 0.44 0.30 -0.55 8.40 8.30 1sjqA9 ALA 55 HA 0.11 0.13 1.08 -0.75 4.34 4.92 1sjqA9 ALA 55 HB3 -0.04 -0.01 0.01 -0.04 1.41 1.34 1sjqA9 PHE 56 H 0.33 0.45 0.22 -0.55 8.34 8.79 1sjqA9 PHE 56 HA 0.07 0.37 0.84 -0.75 4.62 5.14 1sjqA9 PHE 56 HB2 0.05 -0.07 0.09 -0.04 3.15 3.19 1sjqA9 PHE 56 HB3 0.07 0.03 -0.09 -0.04 3.06 3.03 1sjqA9 PHE 56 HD2 0.06 0.15 -0.07 -0.04 7.28 7.39 1sjqA9 PHE 56 HE2 0.00 0.08 -0.08 -0.04 7.38 7.35 1sjqA9 PHE 56 HZ 0.03 -0.00 -0.12 -0.04 7.32 7.19 1sjqA9 ILE 57 H 0.11 0.41 0.23 -0.55 8.25 8.45 1sjqA9 ILE 57 HA 0.11 0.21 1.14 -0.75 4.18 4.89 1sjqA9 ILE 57 HB 0.09 -0.07 -0.01 -0.04 1.89 1.85 1sjqA9 ILE 57 HG12 0.08 0.07 0.04 -0.04 1.49 1.64 1sjqA9 ILE 57 HG13 0.11 -0.01 -0.39 -0.04 1.21 0.88 1sjqA9 ILE 57 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.76 1sjqA9 ILE 57 HD13 0.14 0.01 -0.16 -0.04 0.88 0.84 1sjqA9 GLU 58 H 0.09 0.20 0.20 -0.55 8.60 8.55 1sjqA9 GLU 58 HA 0.11 0.39 1.08 -0.75 4.29 5.12 1sjqA9 GLU 58 HB2 0.08 0.16 0.09 -0.04 2.09 2.38 1sjqA9 GLU 58 HB3 0.07 -0.06 -0.07 -0.04 1.99 1.89 1sjqA9 GLU 58 HG2 0.12 0.09 -0.10 -0.04 2.34 2.40 1sjqA9 GLU 58 HG3 0.09 -0.03 -0.10 -0.04 2.34 2.26 1sjqA9 MET 59 H 0.10 0.43 0.22 -0.55 8.47 8.68 1sjqA9 MET 59 HA 0.09 0.30 0.87 -0.75 4.52 5.02 1sjqA9 MET 59 HB2 0.09 0.01 0.04 -0.04 2.15 2.25 1sjqA9 MET 59 HB3 0.10 -0.06 0.06 -0.04 2.03 2.10 1sjqA9 MET 59 HG2 0.11 0.09 -0.05 -0.04 2.63 2.74 1sjqA9 MET 59 HG3 0.13 0.08 -0.70 -0.04 2.56 2.03 1sjqA9 MET 59 HE3 0.18 0.03 -0.24 -0.04 2.10 2.03 1sjqA9 ASN 60 H 0.06 0.32 0.26 -0.55 8.53 8.63 1sjqA9 ASN 60 HA 0.05 0.12 0.48 -0.75 4.76 4.66 1sjqA9 ASN 60 HB2 0.04 -0.01 0.02 -0.04 2.88 2.89 1sjqA9 ASN 60 HB3 0.03 0.02 0.09 -0.04 2.79 2.90 1sjqA9 ASN 60 HD21 0.03 0.04 -0.19 -0.04 7.03 6.87 1sjqA9 ASN 60 HD22 0.03 0.02 -0.02 -0.04 7.74 7.73 1sjqA9 THR 61 H 0.06 0.05 -0.11 -0.55 8.28 7.74 1sjqA9 THR 61 HA 0.04 0.24 0.94 -0.75 4.39 4.86 1sjqA9 THR 61 HB 0.04 0.11 -0.05 -0.04 4.32 4.37 1sjqA9 THR 61 HG23 0.05 -0.00 0.08 -0.04 1.22 1.31 1sjqA9 GLU 62 H 0.03 0.23 0.16 -0.55 8.60 8.48 1sjqA9 GLU 62 HA 0.05 0.20 0.42 -0.75 4.29 4.21 1sjqA9 GLU 62 HB2 0.02 -0.08 0.19 -0.04 2.09 2.18 1sjqA9 GLU 62 HB3 0.02 0.13 0.12 -0.04 1.99 2.21 1sjqA9 GLU 62 HG2 0.02 0.12 0.10 -0.04 2.34 2.54 1sjqA9 GLU 62 HG3 0.03 -0.03 0.11 -0.04 2.34 2.42 1sjqA9 GLU 63 H 0.03 0.07 -0.21 -0.55 8.60 7.94 1sjqA9 GLU 63 HA 0.01 0.04 0.38 -0.75 4.29 3.96 1sjqA9 GLU 63 HB2 0.03 -0.08 0.07 -0.04 2.09 2.07 1sjqA9 GLU 63 HB3 0.03 0.16 0.01 -0.04 1.99 2.14 1sjqA9 GLU 63 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 1sjqA9 GLU 63 HG3 0.01 0.02 0.08 -0.04 2.34 2.41 1sjqA9 ALA 64 H 0.05 0.27 -0.48 -0.55 8.40 7.69 1sjqA9 ALA 64 HA 0.12 0.30 0.57 -0.75 4.34 4.58 1sjqA9 ALA 64 HB3 0.12 0.03 -0.04 -0.04 1.41 1.48 1sjqA9 ALA 65 H 0.07 0.31 -0.00 -0.55 8.40 8.23 1sjqA9 ALA 65 HA 0.08 0.02 0.35 -0.75 4.34 4.04 1sjqA9 ALA 65 HB3 0.13 0.02 -0.09 -0.04 1.41 1.44 1sjqA9 ASN 66 H 0.07 0.67 0.09 -0.55 8.53 8.82 1sjqA9 ASN 66 HA 0.32 -0.01 0.32 -0.75 4.76 4.63 1sjqA9 ASN 66 HB2 0.03 0.13 0.10 -0.04 2.88 3.10 1sjqA9 ASN 66 HB3 0.03 -0.02 -0.05 -0.04 2.79 2.71 1sjqA9 ASN 66 HD21 0.00 -0.16 0.12 -0.04 7.03 6.95 1sjqA9 ASN 66 HD22 -0.06 0.79 0.38 -0.04 7.74 8.80 1sjqA9 THR 67 H -0.05 0.31 -0.19 -0.55 8.28 7.80 1sjqA9 THR 67 HA -0.12 -0.06 0.35 -0.75 4.39 3.81 1sjqA9 THR 67 HB -0.19 0.16 0.26 -0.04 4.32 4.51 1sjqA9 THR 67 HG23 -0.19 -0.01 -0.11 -0.04 1.22 0.86 1sjqA9 MET 68 H -0.55 0.40 -0.49 -0.55 8.47 7.29 1sjqA9 MET 68 HA -2.07 -0.00 0.33 -0.75 4.52 2.02 1sjqA9 MET 68 HB2 -0.38 0.03 0.10 -0.04 2.15 1.87 1sjqA9 MET 68 HB3 -0.20 0.23 0.16 -0.04 2.03 2.18 1sjqA9 MET 68 HG2 0.03 0.01 -0.28 -0.04 2.63 2.35 1sjqA9 MET 68 HG3 0.53 -0.01 -0.10 -0.04 2.56 2.93 1sjqA9 MET 68 HE3 0.41 -0.01 -0.12 -0.04 2.10 2.34 1sjqA9 VAL 69 H -0.21 0.38 -0.05 -0.55 8.24 7.80 1sjqA9 VAL 69 HA -0.10 0.19 0.42 -0.75 4.13 3.88 1sjqA9 VAL 69 HB -0.23 0.04 0.04 -0.04 2.12 1.93 1sjqA9 VAL 69 HG13 -0.33 -0.02 0.11 -0.04 0.97 0.69 1sjqA9 VAL 69 HG23 -1.08 -0.03 -0.09 -0.04 0.95 -0.29 1sjqA9 ASN 70 H -0.13 0.40 -0.62 -0.55 8.53 7.63 1sjqA9 ASN 70 HA 0.01 0.03 0.48 -0.75 4.76 4.53 1sjqA9 ASN 70 HB2 -0.04 0.07 -0.10 -0.04 2.88 2.76 1sjqA9 ASN 70 HB3 -0.04 -0.03 0.15 -0.04 2.79 2.82 1sjqA9 ASN 70 HD21 0.03 -0.02 -0.16 -0.04 7.03 6.84 1sjqA9 ASN 70 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.65 1sjqA9 TYR 71 H -0.10 0.75 0.20 -0.55 8.29 8.58 1sjqA9 TYR 71 HA -0.10 -0.02 0.45 -0.75 4.56 4.14 1sjqA9 TYR 71 HB2 -0.14 -0.06 0.13 -0.04 3.06 2.95 1sjqA9 TYR 71 HB3 -0.39 0.14 0.11 -0.04 2.98 2.80 1sjqA9 TYR 71 HD2 -0.15 0.01 0.08 -0.04 7.15 7.05 1sjqA9 TYR 71 HE2 0.00 -0.04 0.01 -0.04 6.85 6.79 1sjqA9 TYR 72 H -0.17 0.33 -0.59 -0.55 8.29 7.31 1sjqA9 TYR 72 HA -0.30 0.28 0.72 -0.75 4.56 4.51 1sjqA9 TYR 72 HB2 -0.14 0.11 0.14 -0.04 3.06 3.13 1sjqA9 TYR 72 HB3 -0.12 -0.09 0.22 -0.04 2.98 2.95 1sjqA9 TYR 72 HD2 -0.18 0.17 -0.06 -0.04 7.15 7.05 1sjqA9 TYR 72 HE2 0.22 -0.08 -0.08 -0.04 6.85 6.87 1sjqA9 THR 73 H -0.02 0.34 -0.64 -0.55 8.28 7.41 1sjqA9 THR 73 HA -0.02 0.08 0.51 -0.75 4.39 4.21 1sjqA9 THR 73 HB 0.01 -0.09 0.11 -0.04 4.32 4.31 1sjqA9 THR 73 HG23 0.00 -0.05 0.03 -0.04 1.22 1.16 1sjqA9 SER 74 H -0.02 0.08 -0.17 -0.55 8.46 7.81 1sjqA9 SER 74 HA -0.02 0.20 0.89 -0.75 4.49 4.82 1sjqA9 SER 74 HB2 0.02 -0.03 0.09 -0.04 3.95 3.99 1sjqA9 SER 74 HB3 0.01 -0.03 0.01 -0.04 3.93 3.87 1sjqA9 VAL 75 H -0.04 0.11 0.10 -0.55 8.24 7.86 1sjqA9 VAL 75 HA -0.00 0.03 0.63 -0.75 4.13 4.03 1sjqA9 VAL 75 HB -0.24 0.12 0.19 -0.04 2.12 2.15 1sjqA9 VAL 75 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.79 1sjqA9 VAL 75 HG23 0.06 -0.03 0.02 -0.04 0.95 0.95 1sjqA9 THR 76 H 0.01 0.09 0.16 -0.55 8.28 7.99 1sjqA9 THR 76 HA -0.01 0.23 0.61 -0.75 4.39 4.47 1sjqA9 THR 76 HB 0.06 -0.08 0.07 -0.04 4.32 4.34 1sjqA9 THR 76 HG23 0.06 0.03 -0.25 -0.04 1.22 1.02 1sjqA9 PRO 77 HA -0.08 0.06 0.65 -0.51 4.44 4.57 1sjqA9 PRO 77 HB2 -0.29 0.02 -0.01 -0.04 2.28 1.96 1sjqA9 PRO 77 HB3 -0.40 0.01 0.04 -0.04 2.02 1.63 1sjqA9 PRO 77 HG2 -0.51 0.21 0.12 -0.04 2.03 1.80 1sjqA9 PRO 77 HG3 -1.60 0.06 0.09 -0.04 2.03 0.54 1sjqA9 PRO 77 HD2 -0.14 0.11 0.08 -0.04 3.68 3.68 1sjqA9 PRO 77 HD3 -0.23 0.20 0.29 -0.04 3.65 3.87 1sjqA9 VAL 78 H -0.06 0.15 0.14 -0.55 8.24 7.93 1sjqA9 VAL 78 HA -0.11 0.23 0.92 -0.75 4.13 4.43 1sjqA9 VAL 78 HB -0.07 -0.14 -0.82 -0.04 2.12 1.04 1sjqA9 VAL 78 HG13 -0.06 0.04 -0.48 -0.04 0.97 0.44 1sjqA9 VAL 78 HG23 -0.03 -0.03 -0.28 -0.04 0.95 0.57 1sjqA9 LEU 79 H -0.07 0.34 0.06 -0.55 8.37 8.17 1sjqA9 LEU 79 HA -0.04 0.14 0.84 -0.75 4.35 4.53 1sjqA9 LEU 79 HB2 -0.06 0.12 -0.14 -0.04 1.64 1.51 1sjqA9 LEU 79 HB3 -0.05 0.01 0.13 -0.04 1.64 1.70 1sjqA9 LEU 79 HG -0.03 0.06 0.08 -0.04 1.64 1.70 1sjqA9 LEU 79 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.80 1sjqA9 LEU 79 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.75 1sjqA9 ARG 80 H -0.02 0.24 0.08 -0.55 8.46 8.20 1sjqA9 ARG 80 HA -0.02 0.05 0.32 -0.75 4.34 3.94 1sjqA9 ARG 80 HB2 -0.02 0.22 0.08 -0.04 1.90 2.14 1sjqA9 ARG 80 HB3 -0.02 0.02 0.17 -0.04 1.80 1.93 1sjqA9 ARG 80 HG2 -0.02 -0.03 -0.05 -0.04 1.67 1.53 1sjqA9 ARG 80 HG3 -0.02 0.01 -0.31 -0.04 1.67 1.31 1sjqA9 ARG 80 HD2 -0.01 0.02 0.01 -0.04 3.22 3.19 1sjqA9 ARG 80 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1sjqA9 GLY 81 H -0.03 -0.11 -0.70 -0.55 8.43 7.04 1sjqA9 GLY 81 HA2 -0.03 0.00 0.17 -0.51 4.01 3.65 1sjqA9 GLY 81 HA3 -0.03 0.25 0.84 -0.51 4.01 4.56 1sjqA9 GLN 82 H -0.05 0.05 -0.23 -0.55 8.47 7.69 1sjqA9 GLN 82 HA -0.07 0.29 0.96 -0.75 4.36 4.78 1sjqA9 GLN 82 HB2 -0.05 0.06 0.02 -0.04 2.15 2.15 1sjqA9 GLN 82 HB3 -0.07 -0.06 0.15 -0.04 2.02 2.00 1sjqA9 GLN 82 HG2 -0.06 -0.05 -0.01 -0.04 2.40 2.24 1sjqA9 GLN 82 HG3 -0.08 0.13 -0.02 -0.04 2.39 2.37 1sjqA9 GLN 82 HE21 -0.06 0.02 0.01 -0.04 6.97 6.90 1sjqA9 GLN 82 HE22 -0.04 -0.03 0.01 -0.04 7.69 7.58 1sjqA9 PRO 83 HA -0.13 0.03 0.37 -0.51 4.44 4.20 1sjqA9 PRO 83 HB2 -0.28 0.02 0.07 -0.04 2.28 2.05 1sjqA9 PRO 83 HB3 -0.13 0.04 -0.08 -0.04 2.02 1.81 1sjqA9 PRO 83 HG2 -0.09 0.02 0.05 -0.04 2.03 1.97 1sjqA9 PRO 83 HG3 -0.07 -0.00 -0.05 -0.04 2.03 1.87 1sjqA9 PRO 83 HD2 -0.11 0.11 0.22 -0.04 3.68 3.85 1sjqA9 PRO 83 HD3 -0.07 0.35 0.09 -0.04 3.65 3.98 1sjqA9 ILE 84 H -0.18 0.70 0.47 -0.55 8.25 8.69 1sjqA9 ILE 84 HA -0.28 0.49 0.91 -0.75 4.18 4.55 1sjqA9 ILE 84 HB -0.16 0.01 -0.11 -0.04 1.89 1.59 1sjqA9 ILE 84 HG12 -0.16 0.08 -0.03 -0.04 1.49 1.35 1sjqA9 ILE 84 HG13 -0.17 -0.01 -0.07 -0.04 1.21 0.92 1sjqA9 ILE 84 HG23 -0.13 0.06 -0.09 -0.04 0.93 0.74 1sjqA9 ILE 84 HD13 -0.10 -0.05 -0.16 -0.04 0.88 0.53 1sjqA9 TYR 85 H -0.38 0.16 -0.13 -0.55 8.29 7.38 1sjqA9 TYR 85 HA -0.19 0.06 0.40 -0.75 4.56 4.07 1sjqA9 TYR 85 HB2 -0.17 -0.15 -0.12 -0.04 3.06 2.59 1sjqA9 TYR 85 HB3 -0.15 0.02 -0.07 -0.04 2.98 2.74 1sjqA9 TYR 85 HD2 -0.10 -0.02 -0.08 -0.04 7.15 6.91 1sjqA9 TYR 85 HE2 -0.05 -0.02 -0.05 -0.04 6.85 6.68 1sjqA9 ILE 86 H -0.10 0.24 0.14 -0.55 8.25 7.98 1sjqA9 ILE 86 HA -0.20 0.12 0.87 -0.75 4.18 4.22 1sjqA9 ILE 86 HB -0.30 0.06 0.11 -0.04 1.89 1.72 1sjqA9 ILE 86 HG12 -0.11 -0.09 -0.12 -0.04 1.49 1.12 1sjqA9 ILE 86 HG13 -0.20 0.16 -0.44 -0.04 1.21 0.69 1sjqA9 ILE 86 HG23 -0.02 -0.01 -0.30 -0.04 0.93 0.56 1sjqA9 ILE 86 HD13 -0.35 0.00 -0.06 -0.04 0.88 0.43 1sjqA9 GLN 87 H -0.23 0.76 0.16 -0.55 8.47 8.61 1sjqA9 GLN 87 HA -0.52 0.12 0.64 -0.75 4.36 3.84 1sjqA9 GLN 87 HB2 -0.15 -0.06 -0.26 -0.04 2.15 1.64 1sjqA9 GLN 87 HB3 -0.08 0.07 -0.04 -0.04 2.02 1.93 1sjqA9 GLN 87 HG2 -0.10 -0.13 0.14 -0.04 2.40 2.27 1sjqA9 GLN 87 HG3 -0.22 0.19 0.18 -0.04 2.39 2.50 1sjqA9 GLN 87 HE21 -0.06 0.11 0.05 -0.04 6.97 7.02 1sjqA9 GLN 87 HE22 -0.08 -0.02 0.02 -0.04 7.69 7.57 1sjqA9 PHE 88 H -0.57 0.16 0.17 -0.55 8.34 7.55 1sjqA9 PHE 88 HA 0.02 0.10 0.72 -0.75 4.62 4.70 1sjqA9 PHE 88 HB2 -0.02 0.00 0.08 -0.04 3.15 3.17 1sjqA9 PHE 88 HB3 -0.04 0.01 0.11 -0.04 3.06 3.10 1sjqA9 PHE 88 HD2 -0.02 -0.02 -0.02 -0.04 7.28 7.18 1sjqA9 PHE 88 HE2 -0.03 0.05 -0.16 -0.04 7.38 7.20 1sjqA9 PHE 88 HZ -0.04 0.08 -0.02 -0.04 7.32 7.30 1sjqA9 SER 89 H 0.16 0.30 0.14 -0.55 8.46 8.51 1sjqA9 SER 89 HA 0.08 0.09 0.66 -0.75 4.49 4.56 1sjqA9 SER 89 HB2 0.25 0.11 -0.27 -0.04 3.95 4.00 1sjqA9 SER 89 HB3 -0.09 -0.02 0.14 -0.04 3.93 3.93 1sjqA9 ASN 90 H 0.03 0.12 0.05 -0.55 8.53 8.20 1sjqA9 ASN 90 HA 0.03 0.02 0.31 -0.75 4.76 4.36 1sjqA9 ASN 90 HB2 0.07 0.30 0.37 -0.04 2.88 3.58 1sjqA9 ASN 90 HB3 0.05 -0.17 0.19 -0.04 2.79 2.82 1sjqA9 ASN 90 HD21 0.02 0.49 -0.18 -0.04 7.03 7.31 1sjqA9 ASN 90 HD22 -0.03 -0.02 -0.18 -0.04 7.74 7.46 1sjqA9 HIS 91 H 0.11 0.04 0.12 -0.55 8.41 8.14 1sjqA9 HIS 91 HA 0.08 0.19 0.77 -0.75 4.63 4.91 1sjqA9 HIS 91 HB2 0.03 -0.03 -0.03 -0.04 3.26 3.18 1sjqA9 HIS 91 HB3 0.02 -0.05 -0.03 -0.04 3.20 3.10 1sjqA9 HIS 91 HD2 0.05 0.00 -0.01 -0.04 6.97 6.97 1sjqA9 HIS 91 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.67 1sjqA9 LYS 92 H 0.12 0.02 0.14 -0.55 8.42 8.14 1sjqA9 LYS 92 HA 0.02 0.00 0.35 -0.75 4.32 3.94 1sjqA9 LYS 92 HB2 -0.05 0.14 -0.10 -0.04 1.87 1.82 1sjqA9 LYS 92 HB3 -0.07 0.05 0.09 -0.04 1.79 1.82 1sjqA9 LYS 92 HG2 0.03 -0.22 0.04 -0.04 1.46 1.27 1sjqA9 LYS 92 HG3 -0.03 0.10 -0.07 -0.04 1.46 1.41 1sjqA9 LYS 92 HD2 -0.03 0.03 0.04 -0.04 1.69 1.68 1sjqA9 LYS 92 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.63 1sjqA9 LYS 92 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.89 1sjqA9 LYS 92 HE3 -0.10 0.03 -0.02 -0.04 2.99 2.86 1sjqA9 GLU 93 H 0.03 -0.05 -0.15 -0.55 8.60 7.88 1sjqA9 GLU 93 HA 0.05 0.04 0.22 -0.75 4.29 3.84 1sjqA9 GLU 93 HB2 -0.02 -0.06 0.04 -0.04 2.09 2.00 1sjqA9 GLU 93 HB3 -0.01 0.01 -0.14 -0.04 1.99 1.81 1sjqA9 GLU 93 HG2 -0.00 0.07 -0.12 -0.04 2.34 2.24 1sjqA9 GLU 93 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 1sjqA9 LEU 94 H 0.03 0.09 0.08 -0.55 8.37 8.03 1sjqA9 LEU 94 HA -0.01 0.15 0.66 -0.75 4.35 4.39 1sjqA9 LEU 94 HB2 0.03 -0.03 0.11 -0.04 1.64 1.71 1sjqA9 LEU 94 HB3 0.01 -0.03 -0.08 -0.04 1.64 1.51 1sjqA9 LEU 94 HG 0.04 -0.01 -0.13 -0.04 1.64 1.50 1sjqA9 LEU 94 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1sjqA9 LEU 94 HD23 -0.01 0.03 -0.13 -0.04 0.89 0.75 1sjqA9 LYS 95 H -0.01 0.26 0.10 -0.55 8.42 8.21 1sjqA9 LYS 95 HA -0.00 0.14 0.83 -0.75 4.32 4.54 1sjqA9 LYS 95 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 1sjqA9 LYS 95 HB3 -0.01 -0.02 -0.06 -0.04 1.79 1.67 1sjqA9 LYS 95 HG2 -0.01 0.00 -0.28 -0.04 1.46 1.14 1sjqA9 LYS 95 HG3 -0.01 -0.01 -0.09 -0.04 1.46 1.31 1sjqA9 LYS 95 HD2 -0.00 -0.01 -0.09 -0.04 1.69 1.54 1sjqA9 LYS 95 HD3 -0.00 0.03 -0.05 -0.04 1.68 1.62 1sjqA9 LYS 95 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1sjqA9 LYS 95 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.88 1sjqA9 THR 96 H 0.00 0.25 0.07 -0.55 8.28 8.05 1sjqA9 THR 96 HA -0.00 0.17 0.90 -0.75 4.39 4.71 1sjqA9 THR 96 HB 0.01 0.05 -0.13 -0.04 4.32 4.20 1sjqA9 THR 96 HG23 0.01 0.03 -0.23 -0.04 1.22 0.98 1sjqA9 ASP 97 H 0.00 0.19 0.07 -0.55 8.40 8.11 1sjqA9 ASP 97 HA 0.00 0.02 0.48 -0.75 4.63 4.38 1sjqA9 ASP 97 HB2 -0.00 0.00 0.19 -0.04 2.71 2.87 1sjqA9 ASP 97 HB3 0.00 0.03 0.13 -0.04 2.70 2.83 1sjqA9 SER 98 H 0.00 0.24 0.22 -0.55 8.46 8.38 1sjqA9 SER 98 HA 0.00 0.05 0.31 -0.75 4.49 4.10 1sjqA9 SER 98 HB2 0.01 -0.01 0.17 -0.04 3.95 4.07 1sjqA9 SER 98 HB3 0.00 0.26 0.20 -0.04 3.93 4.34 1sjqA9 SER 99 H 0.00 0.02 0.09 -0.55 8.46 8.03 1sjqA9 SER 99 HA 0.01 0.21 0.46 -0.75 4.49 4.42 1sjqA9 SER 99 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 1sjqA9 SER 99 HB3 0.00 0.06 0.08 -0.04 3.93 4.03