============================================================================= 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 -3.354 -4.164 -4.785 -99.200 -91.000 PHE 29 1.000 1.673 8.924 2.143 -99.200 -91.000 PHE 45 1.000 -2.998 -6.975 -1.252 -99.200 -91.000 TYR 60 0.840 3.200 13.210 -1.946 -99.200 -91.000 TYR 61 0.840 3.413 7.275 -1.889 -99.200 -91.000 TYR 74 0.840 4.733 3.939 -10.316 -99.200 -91.000 PHE 77 1.000 -7.143 5.711 -4.367 -99.200 -91.000 HIS 80 0.900 -12.393 -6.898 -0.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjqA13 SER 12 HA 0.00 -0.00 0.18 -0.75 4.49 3.92 1sjqA13 SER 12 HB2 0.01 -0.07 0.06 -0.04 3.95 3.91 1sjqA13 SER 12 HB3 0.00 0.00 -0.10 -0.04 3.93 3.80 1sjqA13 GLY 13 H 0.00 0.12 -0.02 -0.55 8.43 7.99 1sjqA13 GLY 13 HA2 -0.00 0.21 0.91 -0.51 4.01 4.63 1sjqA13 GLY 13 HA3 0.00 -0.09 0.36 -0.51 4.01 3.78 1sjqA13 VAL 14 H -0.00 0.09 0.13 -0.55 8.24 7.90 1sjqA13 VAL 14 HA -0.03 0.26 0.95 -0.75 4.13 4.56 1sjqA13 VAL 14 HB -0.08 0.11 -0.06 -0.04 2.12 2.04 1sjqA13 VAL 14 HG13 -0.04 0.01 -0.02 -0.04 0.97 0.87 1sjqA13 VAL 14 HG23 -0.00 -0.03 0.04 -0.04 0.95 0.91 1sjqA13 PRO 15 HA -0.01 -0.01 0.35 -0.51 4.44 4.27 1sjqA13 PRO 15 HB2 -0.05 0.02 0.06 -0.04 2.28 2.27 1sjqA13 PRO 15 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.02 1sjqA13 PRO 15 HG2 -0.03 0.03 0.08 -0.04 2.03 2.06 1sjqA13 PRO 15 HG3 -0.02 0.05 0.06 -0.04 2.03 2.09 1sjqA13 PRO 15 HD2 -0.06 0.09 0.20 -0.04 3.68 3.87 1sjqA13 PRO 15 HD3 -0.03 0.26 0.20 -0.04 3.65 4.05 1sjqA13 SER 16 H 0.02 0.13 0.12 -0.55 8.46 8.18 1sjqA13 SER 16 HA 0.08 0.00 0.38 -0.75 4.49 4.20 1sjqA13 SER 16 HB2 0.02 0.26 -0.42 -0.04 3.95 3.78 1sjqA13 SER 16 HB3 0.11 -0.14 -0.01 -0.04 3.93 3.84 1sjqA13 ARG 17 H 0.09 0.14 0.11 -0.55 8.46 8.24 1sjqA13 ARG 17 HA 0.06 0.18 0.91 -0.75 4.34 4.73 1sjqA13 ARG 17 HB2 0.05 -0.02 0.02 -0.04 1.90 1.92 1sjqA13 ARG 17 HB3 0.06 0.00 0.19 -0.04 1.80 2.01 1sjqA13 ARG 17 HG2 0.04 -0.05 0.04 -0.04 1.67 1.66 1sjqA13 ARG 17 HG3 0.04 0.06 0.09 -0.04 1.67 1.83 1sjqA13 ARG 17 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.16 1sjqA13 ARG 17 HD3 0.04 0.02 0.04 -0.04 3.22 3.28 1sjqA13 VAL 18 H 0.08 0.20 0.10 -0.55 8.24 8.07 1sjqA13 VAL 18 HA 0.08 0.26 0.81 -0.75 4.13 4.53 1sjqA13 VAL 18 HB 0.09 -0.14 -0.14 -0.04 2.12 1.89 1sjqA13 VAL 18 HG13 0.08 -0.05 -0.01 -0.04 0.97 0.95 1sjqA13 VAL 18 HG23 0.17 0.01 -0.24 -0.04 0.95 0.84 1sjqA13 ILE 19 H 0.06 0.42 0.27 -0.55 8.25 8.44 1sjqA13 ILE 19 HA 0.03 0.06 0.62 -0.75 4.18 4.13 1sjqA13 ILE 19 HB -0.04 -0.10 0.12 -0.04 1.89 1.83 1sjqA13 ILE 19 HG12 0.02 0.03 -0.02 -0.04 1.49 1.47 1sjqA13 ILE 19 HG13 -0.07 0.06 0.01 -0.04 1.21 1.18 1sjqA13 ILE 19 HG23 -0.13 0.03 -0.15 -0.04 0.93 0.65 1sjqA13 ILE 19 HD13 0.04 -0.07 -0.21 -0.04 0.88 0.60 1sjqA13 HIS 20 H 0.06 0.29 0.34 -0.55 8.41 8.55 1sjqA13 HIS 20 HA -0.29 0.17 0.71 -0.75 4.63 4.46 1sjqA13 HIS 20 HB2 -0.06 -0.08 0.07 -0.04 3.26 3.15 1sjqA13 HIS 20 HB3 -0.12 0.07 -0.07 -0.04 3.20 3.04 1sjqA13 HIS 20 HD2 -1.58 0.11 -0.01 -0.04 6.97 5.44 1sjqA13 HIS 20 HE1 -0.07 0.00 -0.06 -0.04 7.75 7.57 1sjqA13 ILE 21 H -0.86 0.42 0.29 -0.55 8.25 7.55 1sjqA13 ILE 21 HA -0.21 0.24 1.09 -0.75 4.18 4.54 1sjqA13 ILE 21 HB -0.26 -0.31 0.20 -0.04 1.89 1.48 1sjqA13 ILE 21 HG12 -0.25 0.25 -0.30 -0.04 1.49 1.14 1sjqA13 ILE 21 HG13 -0.13 -0.17 -0.20 -0.04 1.21 0.67 1sjqA13 ILE 21 HG23 -0.11 0.05 -0.13 -0.04 0.93 0.71 1sjqA13 ILE 21 HD13 -0.09 0.04 -0.35 -0.04 0.88 0.43 1sjqA13 ARG 22 H -0.16 0.46 0.21 -0.55 8.46 8.41 1sjqA13 ARG 22 HA -0.23 0.19 0.90 -0.75 4.34 4.45 1sjqA13 ARG 22 HB2 -0.08 0.01 -0.07 -0.04 1.90 1.72 1sjqA13 ARG 22 HB3 -0.08 -0.00 -0.00 -0.04 1.80 1.67 1sjqA13 ARG 22 HG2 -0.15 0.02 -0.05 -0.04 1.67 1.45 1sjqA13 ARG 22 HG3 -0.02 -0.00 -0.08 -0.04 1.67 1.52 1sjqA13 ARG 22 HD2 -0.06 0.00 0.04 -0.04 3.22 3.16 1sjqA13 ARG 22 HD3 -0.06 0.04 0.10 -0.04 3.22 3.26 1sjqA13 LYS 23 H -0.10 0.14 0.20 -0.55 8.42 8.10 1sjqA13 LYS 23 HA -0.09 0.01 0.37 -0.75 4.32 3.86 1sjqA13 LYS 23 HB2 -0.17 -0.09 -0.18 -0.04 1.87 1.38 1sjqA13 LYS 23 HB3 -0.08 0.13 0.35 -0.04 1.79 2.15 1sjqA13 LYS 23 HG2 -0.12 0.03 0.13 -0.04 1.46 1.46 1sjqA13 LYS 23 HG3 -0.17 -0.05 0.09 -0.04 1.46 1.28 1sjqA13 LYS 23 HD2 -0.50 0.00 0.00 -0.04 1.69 1.16 1sjqA13 LYS 23 HD3 -0.22 -0.00 0.05 -0.04 1.68 1.47 1sjqA13 LYS 23 HE2 -0.24 -0.02 0.02 -0.04 2.99 2.70 1sjqA13 LYS 23 HE3 -0.42 -0.02 -0.01 -0.04 2.99 2.50 1sjqA13 LEU 24 H -0.09 0.24 -0.34 -0.55 8.37 7.63 1sjqA13 LEU 24 HA -0.04 0.26 0.85 -0.75 4.35 4.67 1sjqA13 LEU 24 HB2 -0.08 0.16 -0.24 -0.04 1.64 1.44 1sjqA13 LEU 24 HB3 -0.12 0.02 -0.17 -0.04 1.64 1.34 1sjqA13 LEU 24 HG -0.04 -0.08 -0.68 -0.04 1.64 0.79 1sjqA13 LEU 24 HD13 -0.04 0.02 -0.13 -0.04 0.93 0.74 1sjqA13 LEU 24 HD23 -0.08 -0.05 -0.19 -0.04 0.89 0.53 1sjqA13 PRO 25 HA -0.02 0.05 0.36 -0.51 4.44 4.32 1sjqA13 PRO 25 HB2 -0.01 0.05 0.12 -0.04 2.28 2.40 1sjqA13 PRO 25 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 1sjqA13 PRO 25 HG2 -0.02 -0.04 -0.01 -0.04 2.03 1.92 1sjqA13 PRO 25 HG3 -0.02 0.05 0.01 -0.04 2.03 2.03 1sjqA13 PRO 25 HD2 -0.03 0.10 0.05 -0.04 3.68 3.76 1sjqA13 PRO 25 HD3 -0.03 0.23 -0.03 -0.04 3.65 3.78 1sjqA13 ILE 26 H -0.02 0.54 0.24 -0.55 8.25 8.46 1sjqA13 ILE 26 HA -0.01 -0.11 0.09 -0.75 4.18 3.40 1sjqA13 ILE 26 HB 0.01 0.04 -0.07 -0.04 1.89 1.83 1sjqA13 ILE 26 HG12 -0.02 0.22 -0.20 -0.04 1.49 1.44 1sjqA13 ILE 26 HG13 0.04 0.25 -0.24 -0.04 1.21 1.22 1sjqA13 ILE 26 HG23 0.04 -0.12 -0.55 -0.04 0.93 0.26 1sjqA13 ILE 26 HD13 0.00 -0.01 -0.48 -0.04 0.88 0.35 1sjqA13 ASP 27 H 0.01 -0.00 0.06 -0.55 8.40 7.92 1sjqA13 ASP 27 HA 0.01 -0.04 0.31 -0.75 4.63 4.16 1sjqA13 ASP 27 HB2 0.01 -0.09 0.20 -0.04 2.71 2.79 1sjqA13 ASP 27 HB3 0.01 0.00 -0.16 -0.04 2.70 2.52 1sjqA13 VAL 28 H 0.00 -0.12 -0.13 -0.55 8.24 7.44 1sjqA13 VAL 28 HA -0.00 0.17 0.32 -0.75 4.13 3.86 1sjqA13 VAL 28 HB -0.01 -0.04 0.02 -0.04 2.12 2.05 1sjqA13 VAL 28 HG13 -0.01 0.05 0.03 -0.04 0.97 1.00 1sjqA13 VAL 28 HG23 -0.01 0.09 -0.23 -0.04 0.95 0.75 1sjqA13 THR 29 H -0.00 0.18 0.11 -0.55 8.28 8.03 1sjqA13 THR 29 HA 0.01 0.27 0.94 -0.75 4.39 4.86 1sjqA13 THR 29 HB 0.01 -0.07 0.03 -0.04 4.32 4.24 1sjqA13 THR 29 HG23 0.00 0.04 -0.21 -0.04 1.22 1.02 1sjqA13 GLU 30 H 0.01 0.26 0.11 -0.55 8.60 8.43 1sjqA13 GLU 30 HA 0.01 0.07 0.40 -0.75 4.29 4.03 1sjqA13 GLU 30 HB2 0.01 -0.04 0.17 -0.04 2.09 2.19 1sjqA13 GLU 30 HB3 0.01 0.06 0.00 -0.04 1.99 2.02 1sjqA13 GLU 30 HG2 0.02 0.01 -0.03 -0.04 2.34 2.30 1sjqA13 GLU 30 HG3 0.01 0.02 0.07 -0.04 2.34 2.41 1sjqA13 GLY 31 H 0.01 0.15 0.01 -0.55 8.43 8.06 1sjqA13 GLY 31 HA2 0.01 0.07 0.27 -0.51 4.01 3.86 1sjqA13 GLY 31 HA3 0.01 0.09 0.25 -0.51 4.01 3.85 1sjqA13 GLU 32 H 0.01 -0.09 -1.10 -0.55 8.60 6.87 1sjqA13 GLU 32 HA 0.01 0.13 0.52 -0.75 4.29 4.19 1sjqA13 GLU 32 HB2 0.00 0.00 0.10 -0.04 2.09 2.15 1sjqA13 GLU 32 HB3 0.00 0.08 -0.04 -0.04 1.99 2.00 1sjqA13 GLU 32 HG2 0.01 -0.07 -0.12 -0.04 2.34 2.12 1sjqA13 GLU 32 HG3 0.00 -0.00 -0.03 -0.04 2.34 2.26 1sjqA13 VAL 33 H 0.00 0.53 0.18 -0.55 8.24 8.41 1sjqA13 VAL 33 HA -0.00 0.12 0.36 -0.75 4.13 3.86 1sjqA13 VAL 33 HB 0.00 -0.14 0.13 -0.04 2.12 2.07 1sjqA13 VAL 33 HG13 -0.02 0.01 -0.19 -0.04 0.97 0.73 1sjqA13 VAL 33 HG23 -0.01 -0.02 -0.03 -0.04 0.95 0.85 1sjqA13 ILE 34 H 0.01 0.30 0.04 -0.55 8.25 8.05 1sjqA13 ILE 34 HA 0.01 0.01 0.23 -0.75 4.18 3.68 1sjqA13 ILE 34 HB 0.02 0.03 -0.20 -0.04 1.89 1.69 1sjqA13 ILE 34 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.43 1sjqA13 ILE 34 HG13 0.01 -0.08 -0.05 -0.04 1.21 1.05 1sjqA13 ILE 34 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1sjqA13 ILE 34 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.76 1sjqA13 SER 35 H 0.03 0.25 -0.64 -0.55 8.46 7.55 1sjqA13 SER 35 HA 0.04 -0.07 0.33 -0.75 4.49 4.05 1sjqA13 SER 35 HB2 0.03 0.24 0.27 -0.04 3.95 4.46 1sjqA13 SER 35 HB3 0.05 -0.06 0.01 -0.04 3.93 3.88 1sjqA13 LEU 36 H 0.06 0.50 -0.22 -0.55 8.37 8.16 1sjqA13 LEU 36 HA 0.20 -0.01 0.38 -0.75 4.35 4.16 1sjqA13 LEU 36 HB2 0.07 0.24 0.18 -0.04 1.64 2.08 1sjqA13 LEU 36 HB3 0.24 -0.02 -0.02 -0.04 1.64 1.80 1sjqA13 LEU 36 HG 0.13 -0.03 0.04 -0.04 1.64 1.73 1sjqA13 LEU 36 HD13 0.06 0.04 0.00 -0.04 0.93 0.99 1sjqA13 LEU 36 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 1sjqA13 GLY 37 H 0.04 0.39 -0.39 -0.55 8.43 7.92 1sjqA13 GLY 37 HA2 -0.17 0.10 0.59 -0.51 4.01 4.02 1sjqA13 GLY 37 HA3 -0.06 -0.09 0.20 -0.51 4.01 3.54 1sjqA13 LEU 38 H 0.09 0.51 -0.16 -0.55 8.37 8.26 1sjqA13 LEU 38 HA 0.06 -0.09 0.23 -0.75 4.35 3.80 1sjqA13 LEU 38 HB2 0.07 0.39 0.24 -0.04 1.64 2.30 1sjqA13 LEU 38 HB3 0.04 -0.07 -0.02 -0.04 1.64 1.55 1sjqA13 LEU 38 HG 0.04 -0.01 -0.35 -0.04 1.64 1.28 1sjqA13 LEU 38 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 1sjqA13 LEU 38 HD23 0.03 -0.04 -0.06 -0.04 0.89 0.78 1sjqA13 PRO 39 HA -0.02 0.03 0.36 -0.51 4.44 4.30 1sjqA13 PRO 39 HB2 -0.18 0.01 -0.05 -0.04 2.28 2.02 1sjqA13 PRO 39 HB3 -0.03 -0.04 0.07 -0.04 2.02 1.97 1sjqA13 PRO 39 HG2 0.23 0.18 -0.05 -0.04 2.03 2.35 1sjqA13 PRO 39 HG3 0.09 -0.02 0.02 -0.04 2.03 2.09 1sjqA13 PRO 39 HD2 0.20 0.16 -0.35 -0.04 3.68 3.65 1sjqA13 PRO 39 HD3 0.09 0.06 0.12 -0.04 3.65 3.87 1sjqA13 PHE 40 H 0.33 0.26 -0.83 -0.55 8.34 7.55 1sjqA13 PHE 40 HA -0.09 0.04 0.48 -0.75 4.62 4.29 1sjqA13 PHE 40 HB2 -0.06 0.21 0.13 -0.04 3.15 3.38 1sjqA13 PHE 40 HB3 -0.08 -0.02 0.15 -0.04 3.06 3.08 1sjqA13 PHE 40 HD2 -0.11 -0.04 0.01 -0.04 7.28 7.10 1sjqA13 PHE 40 HE2 -0.15 0.13 -0.32 -0.04 7.38 7.01 1sjqA13 PHE 40 HZ -0.63 -0.02 -0.06 -0.04 7.32 6.57 1sjqA13 GLY 41 H 0.09 0.54 -0.46 -0.55 8.43 8.05 1sjqA13 GLY 41 HA2 0.02 -0.01 0.25 -0.51 4.01 3.76 1sjqA13 GLY 41 HA3 0.05 -0.07 0.75 -0.51 4.01 4.23 1sjqA13 LYS 42 H 0.04 0.13 0.12 -0.55 8.42 8.16 1sjqA13 LYS 42 HA 0.03 0.19 0.67 -0.75 4.32 4.46 1sjqA13 LYS 42 HB2 0.02 -0.07 -0.11 -0.04 1.87 1.68 1sjqA13 LYS 42 HB3 0.02 0.06 0.07 -0.04 1.79 1.90 1sjqA13 LYS 42 HG2 0.02 0.27 -0.67 -0.04 1.46 1.04 1sjqA13 LYS 42 HG3 0.02 -0.14 -0.16 -0.04 1.46 1.15 1sjqA13 LYS 42 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1sjqA13 LYS 42 HD3 0.01 0.06 -0.06 -0.04 1.68 1.65 1sjqA13 LYS 42 HE2 0.01 -0.05 -0.07 -0.04 2.99 2.84 1sjqA13 LYS 42 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1sjqA13 VAL 43 H 0.02 0.20 0.08 -0.55 8.24 7.99 1sjqA13 VAL 43 HA 0.02 0.19 0.84 -0.75 4.13 4.43 1sjqA13 VAL 43 HB 0.02 0.00 0.10 -0.04 2.12 2.20 1sjqA13 VAL 43 HG13 0.02 -0.00 -0.18 -0.04 0.97 0.77 1sjqA13 VAL 43 HG23 0.01 0.03 -0.17 -0.04 0.95 0.79 1sjqA13 THR 44 H 0.02 0.90 0.38 -0.55 8.28 9.03 1sjqA13 THR 44 HA 0.02 0.13 0.74 -0.75 4.39 4.52 1sjqA13 THR 44 HB 0.02 -0.03 0.09 -0.04 4.32 4.35 1sjqA13 THR 44 HG23 0.02 -0.05 -0.27 -0.04 1.22 0.88 1sjqA13 ASN 45 H 0.03 0.07 -0.13 -0.55 8.53 7.95 1sjqA13 ASN 45 HA 0.03 0.05 0.33 -0.75 4.76 4.40 1sjqA13 ASN 45 HB2 0.03 0.14 -0.46 -0.04 2.88 2.55 1sjqA13 ASN 45 HB3 0.04 -0.05 -0.13 -0.04 2.79 2.61 1sjqA13 ASN 45 HD21 0.02 0.11 0.08 -0.04 7.03 7.19 1sjqA13 ASN 45 HD22 0.01 -0.06 0.03 -0.04 7.74 7.69 1sjqA13 LEU 46 H 0.03 0.23 0.07 -0.55 8.37 8.16 1sjqA13 LEU 46 HA 0.06 0.24 0.86 -0.75 4.35 4.76 1sjqA13 LEU 46 HB2 0.03 0.02 -0.16 -0.04 1.64 1.49 1sjqA13 LEU 46 HB3 0.03 -0.03 0.05 -0.04 1.64 1.65 1sjqA13 LEU 46 HG 0.04 -0.02 -0.37 -0.04 1.64 1.25 1sjqA13 LEU 46 HD13 0.04 0.03 -0.17 -0.04 0.93 0.79 1sjqA13 LEU 46 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 1sjqA13 LEU 47 H 0.12 0.70 0.23 -0.55 8.37 8.88 1sjqA13 LEU 47 HA 0.06 0.17 0.98 -0.75 4.35 4.80 1sjqA13 LEU 47 HB2 0.04 0.01 -0.05 -0.04 1.64 1.59 1sjqA13 LEU 47 HB3 0.09 0.00 0.06 -0.04 1.64 1.75 1sjqA13 LEU 47 HG 0.02 -0.04 0.05 -0.04 1.64 1.63 1sjqA13 LEU 47 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.84 1sjqA13 LEU 47 HD23 -0.06 -0.00 -0.15 -0.04 0.89 0.64 1sjqA13 MET 48 H 0.06 0.22 0.10 -0.55 8.47 8.31 1sjqA13 MET 48 HA 0.12 0.19 0.97 -0.75 4.52 5.05 1sjqA13 MET 48 HB2 0.04 0.04 0.16 -0.04 2.15 2.35 1sjqA13 MET 48 HB3 0.04 -0.13 -0.00 -0.04 2.03 1.89 1sjqA13 MET 48 HG2 0.05 -0.09 -0.36 -0.04 2.63 2.19 1sjqA13 MET 48 HG3 0.03 0.08 -0.10 -0.04 2.56 2.52 1sjqA13 MET 48 HE3 0.01 0.00 -0.23 -0.04 2.10 1.84 1sjqA13 LEU 49 H 0.25 0.49 0.15 -0.55 8.37 8.72 1sjqA13 LEU 49 HA 0.07 0.07 0.76 -0.75 4.35 4.50 1sjqA13 LEU 49 HB2 0.36 0.06 0.17 -0.04 1.64 2.18 1sjqA13 LEU 49 HB3 0.23 0.14 0.29 -0.04 1.64 2.25 1sjqA13 LEU 49 HG -0.01 -0.03 0.01 -0.04 1.64 1.57 1sjqA13 LEU 49 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1sjqA13 LEU 49 HD23 0.04 -0.06 0.03 -0.04 0.89 0.86 1sjqA13 LYS 50 H 0.05 0.32 0.13 -0.55 8.42 8.36 1sjqA13 LYS 50 HA 0.03 0.03 0.22 -0.75 4.32 3.84 1sjqA13 LYS 50 HB2 0.02 -0.03 0.10 -0.04 1.87 1.93 1sjqA13 LYS 50 HB3 0.02 0.03 -0.02 -0.04 1.79 1.77 1sjqA13 LYS 50 HG2 0.01 0.03 -0.02 -0.04 1.46 1.45 1sjqA13 LYS 50 HG3 0.02 0.06 -0.17 -0.04 1.46 1.33 1sjqA13 LYS 50 HD2 0.03 0.03 0.05 -0.04 1.69 1.76 1sjqA13 LYS 50 HD3 0.02 0.00 0.05 -0.04 1.68 1.71 1sjqA13 LYS 50 HE2 0.01 0.09 -0.06 -0.04 2.99 2.99 1sjqA13 LYS 50 HE3 0.02 -0.13 -0.03 -0.04 2.99 2.81 1sjqA13 GLY 51 H 0.05 -0.03 -0.64 -0.55 8.43 7.26 1sjqA13 GLY 51 HA2 0.03 0.06 0.57 -0.51 4.01 4.17 1sjqA13 GLY 51 HA3 0.04 0.02 0.28 -0.51 4.01 3.84 1sjqA13 LYS 52 H 0.03 0.19 0.22 -0.55 8.42 8.30 1sjqA13 LYS 52 HA 0.02 0.00 0.36 -0.75 4.32 3.95 1sjqA13 LYS 52 HB2 0.09 0.20 0.34 -0.04 1.87 2.46 1sjqA13 LYS 52 HB3 0.06 -0.03 0.12 -0.04 1.79 1.89 1sjqA13 LYS 52 HG2 0.04 -0.06 -0.20 -0.04 1.46 1.21 1sjqA13 LYS 52 HG3 0.07 0.08 -0.66 -0.04 1.46 0.90 1sjqA13 LYS 52 HD2 0.07 0.00 -0.01 -0.04 1.69 1.70 1sjqA13 LYS 52 HD3 0.05 -0.04 -0.05 -0.04 1.68 1.60 1sjqA13 LYS 52 HE2 0.14 0.13 -0.01 -0.04 2.99 3.21 1sjqA13 LYS 52 HE3 0.11 -0.03 -0.02 -0.04 2.99 3.01 1sjqA13 ASN 53 H 0.03 0.15 -0.79 -0.55 8.53 7.37 1sjqA13 ASN 53 HA -0.00 -0.07 0.30 -0.75 4.76 4.23 1sjqA13 ASN 53 HB2 -0.02 0.06 -0.37 -0.04 2.88 2.51 1sjqA13 ASN 53 HB3 -0.04 0.03 0.23 -0.04 2.79 2.97 1sjqA13 ASN 53 HD21 0.00 0.13 0.11 -0.04 7.03 7.23 1sjqA13 ASN 53 HD22 -0.00 0.02 0.02 -0.04 7.74 7.74 1sjqA13 GLN 54 H 0.04 0.36 -0.02 -0.55 8.47 8.31 1sjqA13 GLN 54 HA -0.28 0.46 1.02 -0.75 4.36 4.80 1sjqA13 GLN 54 HB2 0.11 -0.09 0.01 -0.04 2.15 2.13 1sjqA13 GLN 54 HB3 -0.59 0.02 0.06 -0.04 2.02 1.47 1sjqA13 GLN 54 HG2 0.03 -0.16 -0.82 -0.04 2.40 1.41 1sjqA13 GLN 54 HG3 0.15 -0.08 -0.11 -0.04 2.39 2.31 1sjqA13 GLN 54 HE21 0.06 -0.09 -0.02 -0.04 6.97 6.87 1sjqA13 GLN 54 HE22 -0.01 -0.09 0.03 -0.04 7.69 7.58 1sjqA13 ALA 55 H -0.43 0.44 0.32 -0.55 8.40 8.18 1sjqA13 ALA 55 HA 0.11 0.09 1.07 -0.75 4.34 4.86 1sjqA13 ALA 55 HB3 -0.06 -0.01 0.02 -0.04 1.41 1.31 1sjqA13 PHE 56 H 0.31 0.57 0.29 -0.55 8.34 8.96 1sjqA13 PHE 56 HA 0.07 0.36 0.85 -0.75 4.62 5.15 1sjqA13 PHE 56 HB2 0.05 -0.10 0.05 -0.04 3.15 3.10 1sjqA13 PHE 56 HB3 0.06 0.04 -0.09 -0.04 3.06 3.03 1sjqA13 PHE 56 HD2 0.04 0.02 -0.13 -0.04 7.28 7.17 1sjqA13 PHE 56 HE2 -0.06 0.09 -0.07 -0.04 7.38 7.30 1sjqA13 PHE 56 HZ 0.19 0.03 -0.08 -0.04 7.32 7.42 1sjqA13 ILE 57 H 0.07 0.60 0.21 -0.55 8.25 8.59 1sjqA13 ILE 57 HA 0.07 0.26 1.09 -0.75 4.18 4.85 1sjqA13 ILE 57 HB 0.02 -0.00 0.12 -0.04 1.89 1.98 1sjqA13 ILE 57 HG12 -0.02 0.11 0.05 -0.04 1.49 1.59 1sjqA13 ILE 57 HG13 0.01 -0.06 -0.37 -0.04 1.21 0.75 1sjqA13 ILE 57 HG23 0.00 -0.02 -0.18 -0.04 0.93 0.69 1sjqA13 ILE 57 HD13 -0.07 0.01 -0.13 -0.04 0.88 0.65 1sjqA13 GLU 58 H 0.04 0.62 0.30 -0.55 8.60 9.01 1sjqA13 GLU 58 HA 0.05 0.24 1.01 -0.75 4.29 4.84 1sjqA13 GLU 58 HB2 0.04 -0.05 -0.08 -0.04 2.09 1.97 1sjqA13 GLU 58 HB3 0.04 0.04 -0.14 -0.04 1.99 1.89 1sjqA13 GLU 58 HG2 0.07 0.03 -0.20 -0.04 2.34 2.20 1sjqA13 GLU 58 HG3 0.05 -0.01 -0.14 -0.04 2.34 2.20 1sjqA13 MET 59 H 0.04 0.51 0.23 -0.55 8.47 8.70 1sjqA13 MET 59 HA 0.03 0.18 0.75 -0.75 4.52 4.72 1sjqA13 MET 59 HB2 0.04 0.11 0.22 -0.04 2.15 2.47 1sjqA13 MET 59 HB3 0.04 -0.12 0.11 -0.04 2.03 2.02 1sjqA13 MET 59 HG2 0.02 0.07 -0.03 -0.04 2.63 2.65 1sjqA13 MET 59 HG3 0.03 0.01 -0.75 -0.04 2.56 1.81 1sjqA13 MET 59 HE3 0.02 0.04 -0.18 -0.04 2.10 1.94 1sjqA13 ASN 60 H 0.03 0.27 0.24 -0.55 8.53 8.52 1sjqA13 ASN 60 HA 0.02 0.10 0.44 -0.75 4.76 4.57 1sjqA13 ASN 60 HB2 0.02 -0.03 0.02 -0.04 2.88 2.85 1sjqA13 ASN 60 HB3 0.02 0.03 0.06 -0.04 2.79 2.86 1sjqA13 ASN 60 HD21 0.02 0.02 -0.05 -0.04 7.03 6.97 1sjqA13 ASN 60 HD22 0.02 -0.00 -0.21 -0.04 7.74 7.51 1sjqA13 THR 61 H 0.03 0.01 -0.00 -0.55 8.28 7.77 1sjqA13 THR 61 HA 0.02 0.31 0.92 -0.75 4.39 4.89 1sjqA13 THR 61 HB 0.02 0.12 0.07 -0.04 4.32 4.49 1sjqA13 THR 61 HG23 0.02 0.00 0.02 -0.04 1.22 1.22 1sjqA13 GLU 62 H 0.02 0.18 0.20 -0.55 8.60 8.46 1sjqA13 GLU 62 HA 0.04 0.32 0.67 -0.75 4.29 4.57 1sjqA13 GLU 62 HB2 0.02 -0.06 0.23 -0.04 2.09 2.24 1sjqA13 GLU 62 HB3 0.03 0.04 0.08 -0.04 1.99 2.09 1sjqA13 GLU 62 HG2 0.02 0.07 0.05 -0.04 2.34 2.44 1sjqA13 GLU 62 HG3 0.03 0.07 0.08 -0.04 2.34 2.48 1sjqA13 GLU 63 H 0.02 0.10 0.09 -0.55 8.60 8.27 1sjqA13 GLU 63 HA 0.03 0.04 0.36 -0.75 4.29 3.96 1sjqA13 GLU 63 HB2 0.01 -0.06 0.09 -0.04 2.09 2.09 1sjqA13 GLU 63 HB3 0.00 0.14 0.03 -0.04 1.99 2.12 1sjqA13 GLU 63 HG2 0.00 0.03 0.09 -0.04 2.34 2.41 1sjqA13 GLU 63 HG3 0.01 -0.06 0.10 -0.04 2.34 2.35 1sjqA13 ALA 64 H 0.05 -0.11 -0.89 -0.55 8.40 6.90 1sjqA13 ALA 64 HA 0.11 0.51 0.59 -0.75 4.34 4.80 1sjqA13 ALA 64 HB3 0.05 -0.02 0.04 -0.04 1.41 1.45 1sjqA13 ALA 65 H 0.06 0.28 0.05 -0.55 8.40 8.25 1sjqA13 ALA 65 HA 0.04 0.02 0.37 -0.75 4.34 4.02 1sjqA13 ALA 65 HB3 0.09 0.03 -0.08 -0.04 1.41 1.41 1sjqA13 ASN 66 H 0.11 0.52 0.04 -0.55 8.53 8.65 1sjqA13 ASN 66 HA 0.31 0.01 0.29 -0.75 4.76 4.62 1sjqA13 ASN 66 HB2 0.08 0.08 0.00 -0.04 2.88 3.01 1sjqA13 ASN 66 HB3 0.11 -0.00 -0.06 -0.04 2.79 2.80 1sjqA13 ASN 66 HD21 0.06 -0.04 0.04 -0.04 7.03 7.04 1sjqA13 ASN 66 HD22 0.02 0.46 0.04 -0.04 7.74 8.22 1sjqA13 THR 67 H 0.12 0.30 -0.26 -0.55 8.28 7.89 1sjqA13 THR 67 HA 0.13 -0.11 0.34 -0.75 4.39 3.99 1sjqA13 THR 67 HB 0.28 0.16 0.19 -0.04 4.32 4.92 1sjqA13 THR 67 HG23 -0.38 -0.03 -0.05 -0.04 1.22 0.71 1sjqA13 MET 68 H 0.18 0.47 -0.31 -0.55 8.47 8.26 1sjqA13 MET 68 HA -1.20 -0.01 0.31 -0.75 4.52 2.86 1sjqA13 MET 68 HB2 -0.17 0.19 0.22 -0.04 2.15 2.35 1sjqA13 MET 68 HB3 -0.17 -0.05 0.09 -0.04 2.03 1.86 1sjqA13 MET 68 HG2 -0.22 -0.11 -0.06 -0.04 2.63 2.21 1sjqA13 MET 68 HG3 -0.37 0.01 -0.14 -0.04 2.56 2.02 1sjqA13 MET 68 HE3 -0.23 -0.01 -0.18 -0.04 2.10 1.65 1sjqA13 VAL 69 H -0.12 0.36 -0.18 -0.55 8.24 7.75 1sjqA13 VAL 69 HA -0.19 0.18 0.44 -0.75 4.13 3.80 1sjqA13 VAL 69 HB -0.96 0.02 0.10 -0.04 2.12 1.23 1sjqA13 VAL 69 HG13 -0.85 -0.02 -0.06 -0.04 0.97 0.00 1sjqA13 VAL 69 HG23 -0.77 -0.01 -0.29 -0.04 0.95 -0.16 1sjqA13 ASN 70 H 0.13 0.63 0.12 -0.55 8.53 8.86 1sjqA13 ASN 70 HA 0.18 -0.04 0.35 -0.75 4.76 4.49 1sjqA13 ASN 70 HB2 0.16 0.05 -0.06 -0.04 2.88 2.99 1sjqA13 ASN 70 HB3 0.14 -0.04 -0.05 -0.04 2.79 2.80 1sjqA13 ASN 70 HD21 0.10 -0.02 -0.10 -0.04 7.03 6.97 1sjqA13 ASN 70 HD22 0.10 -0.03 -0.05 -0.04 7.74 7.72 1sjqA13 TYR 71 H 0.23 0.53 -0.01 -0.55 8.29 8.49 1sjqA13 TYR 71 HA 0.06 -0.04 0.46 -0.75 4.56 4.28 1sjqA13 TYR 71 HB2 -0.03 -0.09 0.10 -0.04 3.06 3.01 1sjqA13 TYR 71 HB3 0.11 0.18 0.04 -0.04 2.98 3.27 1sjqA13 TYR 71 HD2 0.18 0.03 -0.03 -0.04 7.15 7.29 1sjqA13 TYR 71 HE2 0.12 -0.02 -0.03 -0.04 6.85 6.88 1sjqA13 TYR 72 H 0.15 0.38 -0.24 -0.55 8.29 8.04 1sjqA13 TYR 72 HA -0.19 0.17 0.58 -0.75 4.56 4.35 1sjqA13 TYR 72 HB2 -0.09 0.23 0.35 -0.04 3.06 3.51 1sjqA13 TYR 72 HB3 -0.16 -0.15 0.27 -0.04 2.98 2.90 1sjqA13 TYR 72 HD2 -0.07 -0.08 -0.08 -0.04 7.15 6.88 1sjqA13 TYR 72 HE2 0.14 -0.09 -0.06 -0.04 6.85 6.80 1sjqA13 THR 73 H 0.05 0.28 -0.81 -0.55 8.28 7.25 1sjqA13 THR 73 HA 0.00 -0.03 0.40 -0.75 4.39 4.01 1sjqA13 THR 73 HB 0.04 0.13 0.19 -0.04 4.32 4.64 1sjqA13 THR 73 HG23 0.05 -0.06 -0.02 -0.04 1.22 1.16 1sjqA13 SER 74 H -0.08 0.22 -0.17 -0.55 8.46 7.89 1sjqA13 SER 74 HA -0.05 0.16 0.90 -0.75 4.49 4.75 1sjqA13 SER 74 HB2 -0.07 0.02 0.13 -0.04 3.95 3.98 1sjqA13 SER 74 HB3 -0.06 -0.06 -0.01 -0.04 3.93 3.76 1sjqA13 VAL 75 H -0.22 0.24 0.15 -0.55 8.24 7.86 1sjqA13 VAL 75 HA -0.19 -0.01 0.62 -0.75 4.13 3.81 1sjqA13 VAL 75 HB -0.51 0.12 0.11 -0.04 2.12 1.79 1sjqA13 VAL 75 HG13 -0.15 0.01 -0.14 -0.04 0.97 0.66 1sjqA13 VAL 75 HG23 -0.30 -0.04 0.03 -0.04 0.95 0.60 1sjqA13 THR 76 H -0.23 0.06 0.19 -0.55 8.28 7.75 1sjqA13 THR 76 HA -0.67 0.27 0.66 -0.75 4.39 3.89 1sjqA13 THR 76 HB -0.21 -0.08 0.12 -0.04 4.32 4.11 1sjqA13 THR 76 HG23 -0.20 -0.04 -0.32 -0.04 1.22 0.62 1sjqA13 PRO 77 HA -0.29 0.10 0.67 -0.51 4.44 4.42 1sjqA13 PRO 77 HB2 -0.35 -0.03 0.21 -0.04 2.28 2.07 1sjqA13 PRO 77 HB3 -1.03 0.02 0.07 -0.04 2.02 1.04 1sjqA13 PRO 77 HG2 -0.40 0.29 0.27 -0.04 2.03 2.14 1sjqA13 PRO 77 HG3 -1.36 0.04 0.16 -0.04 2.03 0.83 1sjqA13 PRO 77 HD2 -0.41 0.14 -0.04 -0.04 3.68 3.33 1sjqA13 PRO 77 HD3 -0.67 0.20 0.33 -0.04 3.65 3.47 1sjqA13 VAL 78 H -0.12 0.25 -0.02 -0.55 8.24 7.80 1sjqA13 VAL 78 HA -0.05 0.22 0.75 -0.75 4.13 4.30 1sjqA13 VAL 78 HB -0.02 -0.00 -0.13 -0.04 2.12 1.93 1sjqA13 VAL 78 HG13 -0.05 0.02 -0.05 -0.04 0.97 0.86 1sjqA13 VAL 78 HG23 -0.01 -0.04 -0.48 -0.04 0.95 0.38 1sjqA13 LEU 79 H -0.02 0.42 0.10 -0.55 8.37 8.32 1sjqA13 LEU 79 HA -0.01 0.12 0.73 -0.75 4.35 4.43 1sjqA13 LEU 79 HB2 -0.01 -0.03 -0.07 -0.04 1.64 1.49 1sjqA13 LEU 79 HB3 -0.01 0.07 0.02 -0.04 1.64 1.68 1sjqA13 LEU 79 HG -0.03 0.13 0.08 -0.04 1.64 1.79 1sjqA13 LEU 79 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.77 1sjqA13 LEU 79 HD23 -0.05 0.19 -0.47 -0.04 0.89 0.53 1sjqA13 ARG 80 H -0.01 0.22 0.11 -0.55 8.46 8.24 1sjqA13 ARG 80 HA -0.00 0.05 0.32 -0.75 4.34 3.95 1sjqA13 ARG 80 HB2 -0.00 -0.04 -0.06 -0.04 1.90 1.76 1sjqA13 ARG 80 HB3 -0.01 0.19 -0.05 -0.04 1.80 1.89 1sjqA13 ARG 80 HG2 -0.00 -0.00 0.16 -0.04 1.67 1.79 1sjqA13 ARG 80 HG3 -0.00 -0.02 0.04 -0.04 1.67 1.65 1sjqA13 ARG 80 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1sjqA13 ARG 80 HD3 -0.01 0.07 0.02 -0.04 3.22 3.26 1sjqA13 GLY 81 H -0.01 -0.06 -0.76 -0.55 8.43 7.05 1sjqA13 GLY 81 HA2 -0.01 -0.01 0.17 -0.51 4.01 3.65 1sjqA13 GLY 81 HA3 -0.01 0.17 0.66 -0.51 4.01 4.32 1sjqA13 GLN 82 H -0.01 0.34 -0.20 -0.55 8.47 8.06 1sjqA13 GLN 82 HA -0.01 0.25 0.93 -0.75 4.36 4.78 1sjqA13 GLN 82 HB2 -0.01 0.11 0.20 -0.04 2.15 2.41 1sjqA13 GLN 82 HB3 -0.02 0.02 0.03 -0.04 2.02 2.01 1sjqA13 GLN 82 HG2 -0.01 0.02 -0.03 -0.04 2.40 2.33 1sjqA13 GLN 82 HG3 -0.01 0.01 -0.29 -0.04 2.39 2.06 1sjqA13 GLN 82 HE21 -0.01 0.02 -0.05 -0.04 6.97 6.89 1sjqA13 GLN 82 HE22 -0.01 -0.04 -0.04 -0.04 7.69 7.56 1sjqA13 PRO 83 HA 0.02 -0.06 0.35 -0.51 4.44 4.25 1sjqA13 PRO 83 HB2 0.07 0.05 0.12 -0.04 2.28 2.47 1sjqA13 PRO 83 HB3 0.13 0.00 -0.01 -0.04 2.02 2.11 1sjqA13 PRO 83 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 1sjqA13 PRO 83 HG3 0.02 -0.02 -0.05 -0.04 2.03 1.94 1sjqA13 PRO 83 HD2 -0.01 0.11 0.19 -0.04 3.68 3.93 1sjqA13 PRO 83 HD3 -0.00 0.41 -0.01 -0.04 3.65 4.01 1sjqA13 ILE 84 H -0.01 0.26 0.14 -0.55 8.25 8.09 1sjqA13 ILE 84 HA 0.03 0.52 1.00 -0.75 4.18 4.98 1sjqA13 ILE 84 HB -0.04 -0.03 -0.06 -0.04 1.89 1.72 1sjqA13 ILE 84 HG12 -0.08 0.39 0.34 -0.04 1.49 2.10 1sjqA13 ILE 84 HG13 -0.08 -0.03 0.02 -0.04 1.21 1.08 1sjqA13 ILE 84 HG23 -0.03 -0.00 -0.09 -0.04 0.93 0.77 1sjqA13 ILE 84 HD13 -0.04 -0.06 -0.02 -0.04 0.88 0.71 1sjqA13 TYR 85 H 0.19 0.20 0.01 -0.55 8.29 8.15 1sjqA13 TYR 85 HA -0.14 0.15 0.65 -0.75 4.56 4.47 1sjqA13 TYR 85 HB2 -0.09 -0.09 -0.08 -0.04 3.06 2.76 1sjqA13 TYR 85 HB3 -0.08 0.06 -0.06 -0.04 2.98 2.85 1sjqA13 TYR 85 HD2 -0.08 -0.04 -0.26 -0.04 7.15 6.74 1sjqA13 TYR 85 HE2 -0.06 -0.03 -0.10 -0.04 6.85 6.62 1sjqA13 ILE 86 H -0.05 0.31 0.21 -0.55 8.25 8.17 1sjqA13 ILE 86 HA -0.08 0.07 1.06 -0.75 4.18 4.47 1sjqA13 ILE 86 HB 0.16 0.07 0.07 -0.04 1.89 2.15 1sjqA13 ILE 86 HG12 -0.07 -0.03 -0.12 -0.04 1.49 1.23 1sjqA13 ILE 86 HG13 -0.06 0.06 -0.35 -0.04 1.21 0.82 1sjqA13 ILE 86 HG23 -0.12 0.03 -0.27 -0.04 0.93 0.53 1sjqA13 ILE 86 HD13 0.08 0.02 -0.09 -0.04 0.88 0.84 1sjqA13 GLN 87 H -0.11 0.55 0.19 -0.55 8.47 8.55 1sjqA13 GLN 87 HA -0.40 0.12 0.56 -0.75 4.36 3.88 1sjqA13 GLN 87 HB2 -0.03 -0.04 0.09 -0.04 2.15 2.12 1sjqA13 GLN 87 HB3 -0.05 0.17 -0.14 -0.04 2.02 1.96 1sjqA13 GLN 87 HG2 -0.01 -0.05 -0.32 -0.04 2.40 1.97 1sjqA13 GLN 87 HG3 0.03 -0.04 -0.30 -0.04 2.39 2.04 1sjqA13 GLN 87 HE21 0.04 0.07 -0.09 -0.04 6.97 6.95 1sjqA13 GLN 87 HE22 0.05 -0.03 -0.05 -0.04 7.69 7.62 1sjqA13 PHE 88 H -0.34 0.15 0.13 -0.55 8.34 7.73 1sjqA13 PHE 88 HA 0.04 0.05 0.65 -0.75 4.62 4.60 1sjqA13 PHE 88 HB2 0.02 -0.00 0.10 -0.04 3.15 3.23 1sjqA13 PHE 88 HB3 0.02 0.05 0.06 -0.04 3.06 3.15 1sjqA13 PHE 88 HD2 0.03 -0.00 0.02 -0.04 7.28 7.29 1sjqA13 PHE 88 HE2 0.03 0.02 -0.02 -0.04 7.38 7.37 1sjqA13 PHE 88 HZ 0.04 -0.01 0.01 -0.04 7.32 7.32 1sjqA13 SER 89 H 0.12 0.31 0.32 -0.55 8.46 8.66 1sjqA13 SER 89 HA 0.02 0.14 0.62 -0.75 4.49 4.51 1sjqA13 SER 89 HB2 -0.51 -0.02 -0.05 -0.04 3.95 3.33 1sjqA13 SER 89 HB3 -0.20 -0.06 0.11 -0.04 3.93 3.74 1sjqA13 ASN 90 H -0.16 0.07 0.12 -0.55 8.53 8.02 1sjqA13 ASN 90 HA -0.28 -0.01 0.33 -0.75 4.76 4.04 1sjqA13 ASN 90 HB2 -0.13 0.28 0.10 -0.04 2.88 3.09 1sjqA13 ASN 90 HB3 -0.47 -0.11 0.16 -0.04 2.79 2.33 1sjqA13 ASN 90 HD21 0.08 0.22 -0.35 -0.04 7.03 6.95 1sjqA13 ASN 90 HD22 0.04 0.01 -0.19 -0.04 7.74 7.55 1sjqA13 HIS 91 H -0.75 0.04 0.15 -0.55 8.41 7.30 1sjqA13 HIS 91 HA 0.02 0.20 0.67 -0.75 4.63 4.76 1sjqA13 HIS 91 HB2 0.01 -0.07 0.15 -0.04 3.26 3.31 1sjqA13 HIS 91 HB3 0.01 0.02 0.16 -0.04 3.20 3.34 1sjqA13 HIS 91 HD2 -0.00 0.05 -0.05 -0.04 6.97 6.92 1sjqA13 HIS 91 HE1 -0.03 -0.04 0.06 -0.04 7.75 7.70 1sjqA13 LYS 92 H 0.13 0.13 0.15 -0.55 8.42 8.28 1sjqA13 LYS 92 HA 0.07 0.11 0.51 -0.75 4.32 4.26 1sjqA13 LYS 92 HB2 0.04 0.02 -0.00 -0.04 1.87 1.89 1sjqA13 LYS 92 HB3 0.04 -0.02 0.07 -0.04 1.79 1.84 1sjqA13 LYS 92 HG2 0.04 0.05 -0.02 -0.04 1.46 1.49 1sjqA13 LYS 92 HG3 0.05 -0.01 0.08 -0.04 1.46 1.53 1sjqA13 LYS 92 HD2 0.02 0.02 0.00 -0.04 1.69 1.68 1sjqA13 LYS 92 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 1sjqA13 LYS 92 HE2 0.01 0.01 -0.02 -0.04 2.99 2.96 1sjqA13 LYS 92 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.97 1sjqA13 GLU 93 H 0.13 0.06 -0.15 -0.55 8.60 8.09 1sjqA13 GLU 93 HA 0.07 0.18 0.80 -0.75 4.29 4.59 1sjqA13 GLU 93 HB2 0.04 -0.06 -0.06 -0.04 2.09 1.97 1sjqA13 GLU 93 HB3 0.04 0.09 -0.15 -0.04 1.99 1.93 1sjqA13 GLU 93 HG2 0.04 0.16 -0.08 -0.04 2.34 2.41 1sjqA13 GLU 93 HG3 0.03 -0.03 -0.16 -0.04 2.34 2.14 1sjqA13 LEU 94 H 0.07 0.18 0.02 -0.55 8.37 8.09 1sjqA13 LEU 94 HA 0.10 0.05 0.53 -0.75 4.35 4.28 1sjqA13 LEU 94 HB2 0.07 0.02 -0.05 -0.04 1.64 1.63 1sjqA13 LEU 94 HB3 0.04 0.01 0.02 -0.04 1.64 1.68 1sjqA13 LEU 94 HG 0.01 0.07 -0.32 -0.04 1.64 1.35 1sjqA13 LEU 94 HD13 -0.00 0.00 -0.09 -0.04 0.93 0.80 1sjqA13 LEU 94 HD23 0.04 0.00 -0.20 -0.04 0.89 0.69 1sjqA13 LYS 95 H 0.12 0.13 0.16 -0.55 8.42 8.28 1sjqA13 LYS 95 HA 0.00 0.15 0.59 -0.75 4.32 4.31 1sjqA13 LYS 95 HB2 0.03 -0.06 0.01 -0.04 1.87 1.80 1sjqA13 LYS 95 HB3 -0.03 0.04 -0.07 -0.04 1.79 1.68 1sjqA13 LYS 95 HG2 0.01 0.07 -0.09 -0.04 1.46 1.41 1sjqA13 LYS 95 HG3 -0.12 -0.03 0.04 -0.04 1.46 1.31 1sjqA13 LYS 95 HD2 -0.13 0.00 -0.07 -0.04 1.69 1.46 1sjqA13 LYS 95 HD3 -0.13 0.03 -0.09 -0.04 1.68 1.44 1sjqA13 LYS 95 HE2 -0.27 0.02 -0.03 -0.04 2.99 2.67 1sjqA13 LYS 95 HE3 -0.78 -0.02 -0.00 -0.04 2.99 2.15 1sjqA13 THR 96 H -0.01 0.26 0.06 -0.55 8.28 8.04 1sjqA13 THR 96 HA -0.02 0.10 0.90 -0.75 4.39 4.62 1sjqA13 THR 96 HB -0.00 0.04 0.13 -0.04 4.32 4.44 1sjqA13 THR 96 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 1sjqA13 ASP 97 H -0.02 0.11 0.02 -0.55 8.40 7.97 1sjqA13 ASP 97 HA -0.01 -0.05 0.36 -0.75 4.63 4.17 1sjqA13 ASP 97 HB2 -0.01 0.19 0.42 -0.04 2.71 3.27 1sjqA13 ASP 97 HB3 -0.01 -0.01 0.07 -0.04 2.70 2.71 1sjqA13 SER 98 H -0.01 -0.07 0.07 -0.55 8.46 7.90 1sjqA13 SER 98 HA -0.02 0.22 0.57 -0.75 4.49 4.50 1sjqA13 SER 98 HB2 -0.03 0.02 -0.06 -0.04 3.95 3.84 1sjqA13 SER 98 HB3 -0.03 0.16 -0.24 -0.04 3.93 3.79 1sjqA13 SER 99 H -0.01 -0.02 0.05 -0.55 8.46 7.94 1sjqA13 SER 99 HA -0.01 0.05 0.19 -0.75 4.49 3.97 1sjqA13 SER 99 HB2 -0.01 -0.08 -0.10 -0.04 3.95 3.72 1sjqA13 SER 99 HB3 -0.01 0.15 -0.05 -0.04 3.93 3.99