============================================================================= 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 -3.261 -3.336 -5.973 -99.200 -91.000 PHE 29 1.000 1.613 9.407 1.625 -99.200 -91.000 PHE 45 1.000 -3.273 -6.831 -1.445 -99.200 -91.000 TYR 60 0.840 3.437 13.115 -2.405 -99.200 -91.000 TYR 61 0.840 3.702 7.543 -1.822 -99.200 -91.000 TYR 74 0.840 4.212 4.400 -10.168 -99.200 -91.000 PHE 77 1.000 -7.060 5.317 -2.875 -99.200 -91.000 HIS 80 0.900 -12.908 -7.794 -4.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjqA12 SER 12 HA -0.01 -0.06 0.16 -0.75 4.49 3.83 1sjqA12 SER 12 HB2 -0.00 0.01 0.08 -0.04 3.95 3.99 1sjqA12 SER 12 HB3 0.00 -0.00 0.17 -0.04 3.93 4.06 1sjqA12 GLY 13 H -0.01 0.15 -0.03 -0.55 8.43 7.99 1sjqA12 GLY 13 HA2 -0.01 0.19 0.83 -0.51 4.01 4.51 1sjqA12 GLY 13 HA3 -0.01 -0.00 0.32 -0.51 4.01 3.81 1sjqA12 VAL 14 H -0.04 0.14 -0.14 -0.55 8.24 7.66 1sjqA12 VAL 14 HA -0.05 0.07 0.38 -0.75 4.13 3.77 1sjqA12 VAL 14 HB -0.07 -0.02 0.07 -0.04 2.12 2.06 1sjqA12 VAL 14 HG13 -0.16 -0.01 -0.05 -0.04 0.97 0.71 1sjqA12 VAL 14 HG23 -0.11 0.02 -0.03 -0.04 0.95 0.79 1sjqA12 PRO 15 HA -0.02 0.01 0.44 -0.51 4.44 4.35 1sjqA12 PRO 15 HB2 -0.03 -0.01 0.16 -0.04 2.28 2.36 1sjqA12 PRO 15 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 1sjqA12 PRO 15 HG2 -0.02 0.00 0.12 -0.04 2.03 2.09 1sjqA12 PRO 15 HG3 -0.02 0.07 0.15 -0.04 2.03 2.19 1sjqA12 PRO 15 HD2 -0.04 0.05 0.22 -0.04 3.68 3.86 1sjqA12 PRO 15 HD3 -0.03 0.18 0.25 -0.04 3.65 4.01 1sjqA12 SER 16 H -0.02 0.17 0.31 -0.55 8.46 8.38 1sjqA12 SER 16 HA -0.04 0.16 0.84 -0.75 4.49 4.70 1sjqA12 SER 16 HB2 -0.02 -0.05 0.08 -0.04 3.95 3.91 1sjqA12 SER 16 HB3 -0.21 0.14 -0.15 -0.04 3.93 3.67 1sjqA12 ARG 17 H 0.08 0.15 0.17 -0.55 8.46 8.31 1sjqA12 ARG 17 HA 0.07 0.14 0.47 -0.75 4.34 4.26 1sjqA12 ARG 17 HB2 0.04 -0.06 -0.39 -0.04 1.90 1.45 1sjqA12 ARG 17 HB3 0.06 -0.05 -0.08 -0.04 1.80 1.68 1sjqA12 ARG 17 HG2 0.04 0.23 0.06 -0.04 1.67 1.96 1sjqA12 ARG 17 HG3 0.04 0.11 0.14 -0.04 1.67 1.91 1sjqA12 ARG 17 HD2 0.03 0.03 -0.00 -0.04 3.22 3.24 1sjqA12 ARG 17 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1sjqA12 VAL 18 H 0.10 0.08 0.17 -0.55 8.24 8.05 1sjqA12 VAL 18 HA 0.12 0.39 0.76 -0.75 4.13 4.64 1sjqA12 VAL 18 HB 0.12 -0.01 -0.08 -0.04 2.12 2.11 1sjqA12 VAL 18 HG13 0.14 -0.07 -0.14 -0.04 0.97 0.86 1sjqA12 VAL 18 HG23 0.24 -0.00 -0.27 -0.04 0.95 0.87 1sjqA12 ILE 19 H 0.11 0.44 0.29 -0.55 8.25 8.54 1sjqA12 ILE 19 HA 0.09 0.20 1.07 -0.75 4.18 4.78 1sjqA12 ILE 19 HB 0.00 -0.12 0.21 -0.04 1.89 1.94 1sjqA12 ILE 19 HG12 0.08 0.03 -0.23 -0.04 1.49 1.33 1sjqA12 ILE 19 HG13 -0.00 0.02 -0.05 -0.04 1.21 1.13 1sjqA12 ILE 19 HG23 -0.12 0.05 -0.18 -0.04 0.93 0.65 1sjqA12 ILE 19 HD13 0.10 0.05 -0.15 -0.04 0.88 0.84 1sjqA12 HIS 20 H 0.09 0.17 -0.19 -0.55 8.41 7.94 1sjqA12 HIS 20 HA -0.43 0.23 0.66 -0.75 4.63 4.33 1sjqA12 HIS 20 HB2 -0.09 -0.16 -0.12 -0.04 3.26 2.86 1sjqA12 HIS 20 HB3 -0.06 0.25 -0.20 -0.04 3.20 3.15 1sjqA12 HIS 20 HD2 -0.56 0.10 -0.16 -0.04 6.97 6.30 1sjqA12 HIS 20 HE1 -0.03 -0.02 -0.08 -0.04 7.75 7.58 1sjqA12 ILE 21 H -0.22 0.60 0.36 -0.55 8.25 8.44 1sjqA12 ILE 21 HA -0.24 0.07 0.79 -0.75 4.18 4.04 1sjqA12 ILE 21 HB -0.13 -0.27 0.21 -0.04 1.89 1.66 1sjqA12 ILE 21 HG12 -0.14 0.02 -0.07 -0.04 1.49 1.26 1sjqA12 ILE 21 HG13 -0.11 0.08 0.00 -0.04 1.21 1.14 1sjqA12 ILE 21 HG23 -0.14 0.07 -0.08 -0.04 0.93 0.74 1sjqA12 ILE 21 HD13 -0.08 -0.02 -0.06 -0.04 0.88 0.67 1sjqA12 ARG 22 H -0.26 0.25 0.02 -0.55 8.46 7.92 1sjqA12 ARG 22 HA -0.15 0.18 0.86 -0.75 4.34 4.48 1sjqA12 ARG 22 HB2 -0.10 -0.06 0.11 -0.04 1.90 1.81 1sjqA12 ARG 22 HB3 -0.41 0.02 -0.06 -0.04 1.80 1.31 1sjqA12 ARG 22 HG2 -0.13 0.05 -0.20 -0.04 1.67 1.36 1sjqA12 ARG 22 HG3 0.03 -0.01 -0.36 -0.04 1.67 1.28 1sjqA12 ARG 22 HD2 -0.14 0.06 -0.06 -0.04 3.22 3.05 1sjqA12 ARG 22 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1sjqA12 LYS 23 H -0.02 0.15 0.19 -0.55 8.42 8.19 1sjqA12 LYS 23 HA -0.01 0.01 0.37 -0.75 4.32 3.94 1sjqA12 LYS 23 HB2 0.11 -0.08 -0.18 -0.04 1.87 1.68 1sjqA12 LYS 23 HB3 -0.03 0.02 0.25 -0.04 1.79 1.99 1sjqA12 LYS 23 HG2 -0.02 0.10 0.12 -0.04 1.46 1.62 1sjqA12 LYS 23 HG3 0.01 -0.02 0.12 -0.04 1.46 1.53 1sjqA12 LYS 23 HD2 0.22 -0.01 -0.02 -0.04 1.69 1.84 1sjqA12 LYS 23 HD3 0.11 -0.00 0.01 -0.04 1.68 1.75 1sjqA12 LYS 23 HE2 0.04 -0.02 0.04 -0.04 2.99 3.01 1sjqA12 LYS 23 HE3 0.05 -0.01 0.01 -0.04 2.99 3.01 1sjqA12 LEU 24 H -0.04 0.21 -0.41 -0.55 8.37 7.58 1sjqA12 LEU 24 HA -0.06 0.27 0.89 -0.75 4.35 4.69 1sjqA12 LEU 24 HB2 -0.09 0.16 -0.18 -0.04 1.64 1.48 1sjqA12 LEU 24 HB3 -0.07 0.05 -0.13 -0.04 1.64 1.45 1sjqA12 LEU 24 HG -0.04 -0.06 -0.64 -0.04 1.64 0.86 1sjqA12 LEU 24 HD13 -0.07 0.01 -0.09 -0.04 0.93 0.74 1sjqA12 LEU 24 HD23 -0.05 -0.05 -0.16 -0.04 0.89 0.59 1sjqA12 PRO 25 HA -0.01 0.06 0.38 -0.51 4.44 4.36 1sjqA12 PRO 25 HB2 -0.01 0.04 0.13 -0.04 2.28 2.40 1sjqA12 PRO 25 HB3 -0.02 0.03 0.06 -0.04 2.02 2.06 1sjqA12 PRO 25 HG2 -0.03 -0.06 0.03 -0.04 2.03 1.93 1sjqA12 PRO 25 HG3 -0.03 0.05 0.04 -0.04 2.03 2.05 1sjqA12 PRO 25 HD2 -0.05 0.07 0.09 -0.04 3.68 3.75 1sjqA12 PRO 25 HD3 -0.04 0.29 0.06 -0.04 3.65 3.92 1sjqA12 ILE 26 H 0.00 0.47 0.17 -0.55 8.25 8.34 1sjqA12 ILE 26 HA 0.01 -0.08 0.10 -0.75 4.18 3.46 1sjqA12 ILE 26 HB 0.03 -0.09 -0.07 -0.04 1.89 1.72 1sjqA12 ILE 26 HG12 0.03 0.17 -0.36 -0.04 1.49 1.28 1sjqA12 ILE 26 HG13 0.08 0.26 -0.22 -0.04 1.21 1.28 1sjqA12 ILE 26 HG23 0.05 -0.10 -0.60 -0.04 0.93 0.24 1sjqA12 ILE 26 HD13 0.06 -0.03 -0.46 -0.04 0.88 0.42 1sjqA12 ASP 27 H 0.02 0.02 0.07 -0.55 8.40 7.96 1sjqA12 ASP 27 HA 0.01 -0.02 0.32 -0.75 4.63 4.19 1sjqA12 ASP 27 HB2 0.01 -0.07 0.18 -0.04 2.71 2.79 1sjqA12 ASP 27 HB3 0.01 -0.04 -0.27 -0.04 2.70 2.36 1sjqA12 VAL 28 H 0.00 -0.09 -0.18 -0.55 8.24 7.42 1sjqA12 VAL 28 HA -0.01 0.15 0.31 -0.75 4.13 3.82 1sjqA12 VAL 28 HB -0.01 -0.03 0.05 -0.04 2.12 2.08 1sjqA12 VAL 28 HG13 -0.02 0.04 0.06 -0.04 0.97 1.01 1sjqA12 VAL 28 HG23 -0.02 0.11 -0.20 -0.04 0.95 0.80 1sjqA12 THR 29 H -0.01 0.16 0.13 -0.55 8.28 8.01 1sjqA12 THR 29 HA 0.00 0.29 0.95 -0.75 4.39 4.88 1sjqA12 THR 29 HB 0.00 -0.08 0.03 -0.04 4.32 4.23 1sjqA12 THR 29 HG23 -0.00 0.04 -0.13 -0.04 1.22 1.09 1sjqA12 GLU 30 H 0.01 0.25 0.11 -0.55 8.60 8.43 1sjqA12 GLU 30 HA 0.01 0.10 0.43 -0.75 4.29 4.07 1sjqA12 GLU 30 HB2 0.01 -0.06 0.17 -0.04 2.09 2.17 1sjqA12 GLU 30 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 1sjqA12 GLU 30 HG2 0.01 0.07 -0.01 -0.04 2.34 2.38 1sjqA12 GLU 30 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.27 1sjqA12 GLY 31 H 0.01 0.16 0.04 -0.55 8.43 8.09 1sjqA12 GLY 31 HA2 0.01 0.09 0.27 -0.51 4.01 3.88 1sjqA12 GLY 31 HA3 0.01 0.09 0.26 -0.51 4.01 3.86 1sjqA12 GLU 32 H 0.00 -0.10 -1.10 -0.55 8.60 6.86 1sjqA12 GLU 32 HA 0.00 0.16 0.56 -0.75 4.29 4.25 1sjqA12 GLU 32 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 1sjqA12 GLU 32 HB3 -0.02 0.06 -0.03 -0.04 1.99 1.96 1sjqA12 GLU 32 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.28 1sjqA12 GLU 32 HG3 -0.01 0.06 -0.05 -0.04 2.34 2.30 1sjqA12 VAL 33 H -0.01 0.54 0.18 -0.55 8.24 8.40 1sjqA12 VAL 33 HA -0.05 0.10 0.38 -0.75 4.13 3.81 1sjqA12 VAL 33 HB -0.01 -0.08 0.15 -0.04 2.12 2.13 1sjqA12 VAL 33 HG13 -0.04 -0.00 -0.09 -0.04 0.97 0.80 1sjqA12 VAL 33 HG23 -0.03 -0.04 0.00 -0.04 0.95 0.85 1sjqA12 ILE 34 H 0.01 0.58 -0.01 -0.55 8.25 8.28 1sjqA12 ILE 34 HA 0.02 0.02 0.32 -0.75 4.18 3.78 1sjqA12 ILE 34 HB 0.02 0.06 -0.18 -0.04 1.89 1.75 1sjqA12 ILE 34 HG12 0.02 0.01 -0.08 -0.04 1.49 1.40 1sjqA12 ILE 34 HG13 0.02 -0.01 -0.07 -0.04 1.21 1.11 1sjqA12 ILE 34 HG23 0.03 0.01 -0.19 -0.04 0.93 0.73 1sjqA12 ILE 34 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 1sjqA12 SER 35 H 0.02 0.18 -0.75 -0.55 8.46 7.37 1sjqA12 SER 35 HA 0.04 -0.04 0.33 -0.75 4.49 4.06 1sjqA12 SER 35 HB2 0.02 0.12 0.37 -0.04 3.95 4.41 1sjqA12 SER 35 HB3 0.03 -0.07 0.02 -0.04 3.93 3.87 1sjqA12 LEU 36 H 0.03 0.39 -0.48 -0.55 8.37 7.76 1sjqA12 LEU 36 HA 0.17 0.05 0.46 -0.75 4.35 4.28 1sjqA12 LEU 36 HB2 -0.03 0.24 0.18 -0.04 1.64 1.99 1sjqA12 LEU 36 HB3 0.04 -0.02 -0.06 -0.04 1.64 1.57 1sjqA12 LEU 36 HG 0.02 -0.04 -0.03 -0.04 1.64 1.55 1sjqA12 LEU 36 HD13 -0.15 -0.00 -0.12 -0.04 0.93 0.62 1sjqA12 LEU 36 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 1sjqA12 GLY 37 H 0.06 0.27 -0.08 -0.55 8.43 8.13 1sjqA12 GLY 37 HA2 0.14 0.06 0.41 -0.51 4.01 4.11 1sjqA12 GLY 37 HA3 0.06 -0.05 0.20 -0.51 4.01 3.70 1sjqA12 LEU 38 H 0.11 0.42 -0.57 -0.55 8.37 7.78 1sjqA12 LEU 38 HA 0.07 -0.09 0.21 -0.75 4.35 3.78 1sjqA12 LEU 38 HB2 0.06 0.21 0.14 -0.04 1.64 2.01 1sjqA12 LEU 38 HB3 0.05 -0.00 0.00 -0.04 1.64 1.65 1sjqA12 LEU 38 HG 0.03 -0.02 -0.02 -0.04 1.64 1.59 1sjqA12 LEU 38 HD13 0.04 0.01 -0.14 -0.04 0.93 0.80 1sjqA12 LEU 38 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 1sjqA12 PRO 39 HA -0.02 0.03 0.38 -0.51 4.44 4.32 1sjqA12 PRO 39 HB2 -0.20 0.01 -0.06 -0.04 2.28 1.98 1sjqA12 PRO 39 HB3 -0.05 -0.03 0.09 -0.04 2.02 1.98 1sjqA12 PRO 39 HG2 0.20 0.16 0.08 -0.04 2.03 2.42 1sjqA12 PRO 39 HG3 0.06 -0.02 0.09 -0.04 2.03 2.13 1sjqA12 PRO 39 HD2 0.17 0.11 -0.39 -0.04 3.68 3.54 1sjqA12 PRO 39 HD3 0.07 0.09 0.13 -0.04 3.65 3.90 1sjqA12 PHE 40 H 0.32 0.22 -0.50 -0.55 8.34 7.83 1sjqA12 PHE 40 HA -0.06 -0.00 0.36 -0.75 4.62 4.16 1sjqA12 PHE 40 HB2 0.03 0.08 0.10 -0.04 3.15 3.32 1sjqA12 PHE 40 HB3 0.01 0.04 0.15 -0.04 3.06 3.22 1sjqA12 PHE 40 HD2 -0.01 0.12 -0.00 -0.04 7.28 7.34 1sjqA12 PHE 40 HE2 -0.18 0.08 -0.28 -0.04 7.38 6.96 1sjqA12 PHE 40 HZ -0.98 -0.03 -0.09 -0.04 7.32 6.19 1sjqA12 GLY 41 H 0.10 0.45 -0.87 -0.55 8.43 7.57 1sjqA12 GLY 41 HA2 0.04 -0.01 0.26 -0.51 4.01 3.78 1sjqA12 GLY 41 HA3 0.07 -0.10 0.75 -0.51 4.01 4.22 1sjqA12 LYS 42 H 0.07 0.11 0.13 -0.55 8.42 8.17 1sjqA12 LYS 42 HA 0.05 0.20 0.68 -0.75 4.32 4.49 1sjqA12 LYS 42 HB2 0.03 -0.12 -0.06 -0.04 1.87 1.69 1sjqA12 LYS 42 HB3 0.03 0.02 -0.09 -0.04 1.79 1.71 1sjqA12 LYS 42 HG2 0.03 0.23 0.19 -0.04 1.46 1.87 1sjqA12 LYS 42 HG3 0.02 -0.03 -0.13 -0.04 1.46 1.28 1sjqA12 LYS 42 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1sjqA12 LYS 42 HD3 0.02 0.01 0.04 -0.04 1.68 1.70 1sjqA12 LYS 42 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1sjqA12 LYS 42 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 1sjqA12 VAL 43 H 0.04 0.21 0.08 -0.55 8.24 8.02 1sjqA12 VAL 43 HA 0.04 0.14 0.84 -0.75 4.13 4.40 1sjqA12 VAL 43 HB 0.03 0.00 0.09 -0.04 2.12 2.20 1sjqA12 VAL 43 HG13 0.03 0.00 -0.14 -0.04 0.97 0.82 1sjqA12 VAL 43 HG23 0.04 0.03 -0.17 -0.04 0.95 0.81 1sjqA12 THR 44 H 0.04 0.52 0.26 -0.55 8.28 8.55 1sjqA12 THR 44 HA 0.03 0.16 0.84 -0.75 4.39 4.67 1sjqA12 THR 44 HB 0.03 -0.04 0.13 -0.04 4.32 4.40 1sjqA12 THR 44 HG23 0.03 -0.04 -0.21 -0.04 1.22 0.97 1sjqA12 ASN 45 H 0.03 0.05 -0.12 -0.55 8.53 7.95 1sjqA12 ASN 45 HA 0.03 0.07 0.33 -0.75 4.76 4.43 1sjqA12 ASN 45 HB2 0.03 0.16 -0.44 -0.04 2.88 2.60 1sjqA12 ASN 45 HB3 0.04 -0.12 -0.11 -0.04 2.79 2.56 1sjqA12 ASN 45 HD21 0.03 -0.07 -0.11 -0.04 7.03 6.84 1sjqA12 ASN 45 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 1sjqA12 LEU 46 H 0.03 0.27 0.13 -0.55 8.37 8.25 1sjqA12 LEU 46 HA 0.05 0.13 0.88 -0.75 4.35 4.66 1sjqA12 LEU 46 HB2 0.03 0.02 -0.19 -0.04 1.64 1.46 1sjqA12 LEU 46 HB3 0.03 -0.00 0.03 -0.04 1.64 1.66 1sjqA12 LEU 46 HG 0.03 -0.01 -0.30 -0.04 1.64 1.32 1sjqA12 LEU 46 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.87 1sjqA12 LEU 46 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 1sjqA12 LEU 47 H 0.10 0.31 0.14 -0.55 8.37 8.37 1sjqA12 LEU 47 HA 0.06 0.15 0.89 -0.75 4.35 4.70 1sjqA12 LEU 47 HB2 0.04 0.04 -0.10 -0.04 1.64 1.59 1sjqA12 LEU 47 HB3 0.17 0.13 0.18 -0.04 1.64 2.07 1sjqA12 LEU 47 HG 0.07 -0.08 -0.24 -0.04 1.64 1.35 1sjqA12 LEU 47 HD13 -0.02 0.00 0.02 -0.04 0.93 0.90 1sjqA12 LEU 47 HD23 -0.26 0.01 -0.07 -0.04 0.89 0.54 1sjqA12 MET 48 H 0.07 0.25 0.07 -0.55 8.47 8.31 1sjqA12 MET 48 HA 0.13 0.16 0.97 -0.75 4.52 5.03 1sjqA12 MET 48 HB2 0.04 0.06 0.18 -0.04 2.15 2.40 1sjqA12 MET 48 HB3 0.05 -0.19 0.04 -0.04 2.03 1.88 1sjqA12 MET 48 HG2 0.05 -0.11 -0.37 -0.04 2.63 2.16 1sjqA12 MET 48 HG3 0.03 0.10 -0.11 -0.04 2.56 2.54 1sjqA12 MET 48 HE3 0.01 -0.00 -0.25 -0.04 2.10 1.81 1sjqA12 LEU 49 H 0.31 0.39 0.17 -0.55 8.37 8.68 1sjqA12 LEU 49 HA 0.07 0.05 0.61 -0.75 4.35 4.32 1sjqA12 LEU 49 HB2 0.20 -0.06 0.12 -0.04 1.64 1.85 1sjqA12 LEU 49 HB3 0.41 0.19 0.32 -0.04 1.64 2.52 1sjqA12 LEU 49 HG 0.08 0.09 -0.05 -0.04 1.64 1.72 1sjqA12 LEU 49 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.87 1sjqA12 LEU 49 HD23 0.09 -0.02 0.01 -0.04 0.89 0.93 1sjqA12 LYS 50 H 0.05 0.27 0.28 -0.55 8.42 8.46 1sjqA12 LYS 50 HA 0.04 -0.00 0.31 -0.75 4.32 3.91 1sjqA12 LYS 50 HB2 0.02 0.02 0.03 -0.04 1.87 1.89 1sjqA12 LYS 50 HB3 0.02 0.02 0.07 -0.04 1.79 1.86 1sjqA12 LYS 50 HG2 0.03 0.10 0.09 -0.04 1.46 1.65 1sjqA12 LYS 50 HG3 0.02 0.01 0.08 -0.04 1.46 1.53 1sjqA12 LYS 50 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1sjqA12 LYS 50 HD3 0.02 0.04 -0.20 -0.04 1.68 1.51 1sjqA12 LYS 50 HE2 0.01 0.07 0.04 -0.04 2.99 3.07 1sjqA12 LYS 50 HE3 0.02 -0.15 -0.06 -0.04 2.99 2.75 1sjqA12 GLY 51 H 0.03 0.19 0.09 -0.55 8.43 8.19 1sjqA12 GLY 51 HA2 0.02 0.06 0.39 -0.51 4.01 3.97 1sjqA12 GLY 51 HA3 0.03 0.21 0.86 -0.51 4.01 4.59 1sjqA12 LYS 52 H 0.05 0.35 -0.13 -0.55 8.42 8.13 1sjqA12 LYS 52 HA 0.03 0.15 0.57 -0.75 4.32 4.33 1sjqA12 LYS 52 HB2 0.07 0.02 0.08 -0.04 1.87 2.00 1sjqA12 LYS 52 HB3 0.07 0.02 -0.02 -0.04 1.79 1.82 1sjqA12 LYS 52 HG2 0.04 0.03 0.03 -0.04 1.46 1.52 1sjqA12 LYS 52 HG3 0.04 -0.01 0.01 -0.04 1.46 1.45 1sjqA12 LYS 52 HD2 0.05 0.02 0.02 -0.04 1.69 1.74 1sjqA12 LYS 52 HD3 0.04 -0.00 0.01 -0.04 1.68 1.68 1sjqA12 LYS 52 HE2 0.07 0.01 -0.02 -0.04 2.99 3.00 1sjqA12 LYS 52 HE3 0.05 -0.00 -0.02 -0.04 2.99 2.98 1sjqA12 ASN 53 H 0.05 -0.01 -0.33 -0.55 8.53 7.69 1sjqA12 ASN 53 HA 0.03 -0.16 0.34 -0.75 4.76 4.21 1sjqA12 ASN 53 HB2 0.02 0.21 -0.34 -0.04 2.88 2.73 1sjqA12 ASN 53 HB3 0.01 0.06 0.25 -0.04 2.79 3.06 1sjqA12 ASN 53 HD21 0.02 -0.15 -0.06 -0.04 7.03 6.81 1sjqA12 ASN 53 HD22 0.01 0.05 -0.05 -0.04 7.74 7.71 1sjqA12 GLN 54 H 0.08 0.27 0.03 -0.55 8.47 8.31 1sjqA12 GLN 54 HA -0.01 0.48 1.06 -0.75 4.36 5.13 1sjqA12 GLN 54 HB2 0.12 -0.10 0.04 -0.04 2.15 2.17 1sjqA12 GLN 54 HB3 -0.06 0.04 -0.03 -0.04 2.02 1.92 1sjqA12 GLN 54 HG2 0.17 0.13 -0.20 -0.04 2.40 2.46 1sjqA12 GLN 54 HG3 0.09 -0.08 -0.53 -0.04 2.39 1.84 1sjqA12 GLN 54 HE21 0.11 -0.04 -0.04 -0.04 6.97 6.95 1sjqA12 GLN 54 HE22 0.16 0.04 -0.05 -0.04 7.69 7.81 1sjqA12 ALA 55 H -0.14 0.47 0.30 -0.55 8.40 8.48 1sjqA12 ALA 55 HA 0.19 -0.03 1.04 -0.75 4.34 4.78 1sjqA12 ALA 55 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1sjqA12 PHE 56 H 0.35 0.66 0.28 -0.55 8.34 9.08 1sjqA12 PHE 56 HA 0.06 0.36 0.83 -0.75 4.62 5.11 1sjqA12 PHE 56 HB2 0.03 -0.03 0.01 -0.04 3.15 3.12 1sjqA12 PHE 56 HB3 0.05 -0.04 -0.14 -0.04 3.06 2.88 1sjqA12 PHE 56 HD2 0.02 -0.09 -0.19 -0.04 7.28 6.98 1sjqA12 PHE 56 HE2 -0.06 0.09 -0.08 -0.04 7.38 7.29 1sjqA12 PHE 56 HZ -0.08 0.01 -0.10 -0.04 7.32 7.11 1sjqA12 ILE 57 H 0.09 0.41 0.25 -0.55 8.25 8.45 1sjqA12 ILE 57 HA 0.08 0.17 0.95 -0.75 4.18 4.63 1sjqA12 ILE 57 HB 0.04 0.10 0.09 -0.04 1.89 2.08 1sjqA12 ILE 57 HG12 0.00 0.09 0.10 -0.04 1.49 1.64 1sjqA12 ILE 57 HG13 0.04 -0.08 0.07 -0.04 1.21 1.20 1sjqA12 ILE 57 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 1sjqA12 ILE 57 HD13 0.00 0.01 -0.09 -0.04 0.88 0.76 1sjqA12 GLU 58 H 0.06 0.33 0.05 -0.55 8.60 8.50 1sjqA12 GLU 58 HA 0.07 0.26 0.82 -0.75 4.29 4.68 1sjqA12 GLU 58 HB2 0.06 -0.06 -0.10 -0.04 2.09 1.94 1sjqA12 GLU 58 HB3 0.04 0.00 -0.04 -0.04 1.99 1.95 1sjqA12 GLU 58 HG2 0.05 0.15 -0.17 -0.04 2.34 2.33 1sjqA12 GLU 58 HG3 0.06 -0.14 -0.16 -0.04 2.34 2.06 1sjqA12 MET 59 H 0.07 0.77 0.28 -0.55 8.47 9.04 1sjqA12 MET 59 HA 0.05 0.07 0.66 -0.75 4.52 4.55 1sjqA12 MET 59 HB2 0.08 0.03 0.09 -0.04 2.15 2.30 1sjqA12 MET 59 HB3 0.07 -0.07 0.08 -0.04 2.03 2.07 1sjqA12 MET 59 HG2 0.06 -0.09 -0.11 -0.04 2.63 2.44 1sjqA12 MET 59 HG3 0.08 0.05 -0.03 -0.04 2.56 2.62 1sjqA12 MET 59 HE3 0.09 0.03 -0.17 -0.04 2.10 2.00 1sjqA12 ASN 60 H 0.05 0.27 0.21 -0.55 8.53 8.50 1sjqA12 ASN 60 HA 0.03 0.11 0.44 -0.75 4.76 4.58 1sjqA12 ASN 60 HB2 0.03 -0.07 0.08 -0.04 2.88 2.88 1sjqA12 ASN 60 HB3 0.03 0.03 0.05 -0.04 2.79 2.85 1sjqA12 ASN 60 HD21 0.02 0.01 -0.04 -0.04 7.03 6.98 1sjqA12 ASN 60 HD22 0.03 0.02 -0.19 -0.04 7.74 7.55 1sjqA12 THR 61 H 0.04 0.03 0.06 -0.55 8.28 7.86 1sjqA12 THR 61 HA 0.03 0.29 0.90 -0.75 4.39 4.86 1sjqA12 THR 61 HB 0.03 0.11 0.08 -0.04 4.32 4.50 1sjqA12 THR 61 HG23 0.04 0.00 0.05 -0.04 1.22 1.27 1sjqA12 GLU 62 H 0.03 0.19 0.19 -0.55 8.60 8.46 1sjqA12 GLU 62 HA 0.05 0.19 0.50 -0.75 4.29 4.27 1sjqA12 GLU 62 HB2 0.02 -0.03 0.15 -0.04 2.09 2.19 1sjqA12 GLU 62 HB3 0.02 0.08 0.05 -0.04 1.99 2.10 1sjqA12 GLU 62 HG2 0.02 0.18 0.14 -0.04 2.34 2.64 1sjqA12 GLU 62 HG3 0.02 -0.03 0.15 -0.04 2.34 2.43 1sjqA12 GLU 63 H 0.04 0.10 0.03 -0.55 8.60 8.23 1sjqA12 GLU 63 HA 0.06 0.08 0.32 -0.75 4.29 3.99 1sjqA12 GLU 63 HB2 0.03 -0.07 0.07 -0.04 2.09 2.08 1sjqA12 GLU 63 HB3 0.03 0.12 -0.00 -0.04 1.99 2.10 1sjqA12 GLU 63 HG2 0.03 0.03 0.06 -0.04 2.34 2.41 1sjqA12 GLU 63 HG3 0.02 -0.04 0.07 -0.04 2.34 2.36 1sjqA12 ALA 64 H 0.07 -0.09 -0.80 -0.55 8.40 7.04 1sjqA12 ALA 64 HA 0.14 0.57 0.56 -0.75 4.34 4.86 1sjqA12 ALA 64 HB3 0.08 -0.02 0.06 -0.04 1.41 1.49 1sjqA12 ALA 65 H 0.11 0.30 -0.06 -0.55 8.40 8.20 1sjqA12 ALA 65 HA 0.12 0.05 0.39 -0.75 4.34 4.14 1sjqA12 ALA 65 HB3 0.17 0.01 -0.04 -0.04 1.41 1.51 1sjqA12 ASN 66 H 0.17 0.44 0.05 -0.55 8.53 8.64 1sjqA12 ASN 66 HA 0.54 -0.02 0.27 -0.75 4.76 4.80 1sjqA12 ASN 66 HB2 0.12 0.04 -0.04 -0.04 2.88 2.96 1sjqA12 ASN 66 HB3 0.14 0.00 -0.07 -0.04 2.79 2.82 1sjqA12 ASN 66 HD21 -0.13 0.14 -0.03 -0.04 7.03 6.96 1sjqA12 ASN 66 HD22 -0.05 -0.03 -0.00 -0.04 7.74 7.62 1sjqA12 THR 67 H 0.19 0.28 -0.66 -0.55 8.28 7.55 1sjqA12 THR 67 HA 0.20 -0.06 0.42 -0.75 4.39 4.20 1sjqA12 THR 67 HB 0.39 0.18 0.19 -0.04 4.32 5.04 1sjqA12 THR 67 HG23 -0.04 -0.05 -0.03 -0.04 1.22 1.06 1sjqA12 MET 68 H 0.20 0.52 -0.01 -0.55 8.47 8.64 1sjqA12 MET 68 HA -1.61 -0.01 0.32 -0.75 4.52 2.46 1sjqA12 MET 68 HB2 -0.07 0.18 0.27 -0.04 2.15 2.49 1sjqA12 MET 68 HB3 -0.18 -0.07 -0.01 -0.04 2.03 1.73 1sjqA12 MET 68 HG2 -0.77 0.00 0.00 -0.04 2.63 1.83 1sjqA12 MET 68 HG3 -0.17 -0.01 -0.01 -0.04 2.56 2.33 1sjqA12 MET 68 HE3 -0.14 0.01 -0.11 -0.04 2.10 1.81 1sjqA12 VAL 69 H -0.21 0.32 -0.27 -0.55 8.24 7.53 1sjqA12 VAL 69 HA -0.19 0.10 0.20 -0.75 4.13 3.49 1sjqA12 VAL 69 HB -1.58 0.02 -0.06 -0.04 2.12 0.45 1sjqA12 VAL 69 HG13 -0.50 0.02 -0.17 -0.04 0.97 0.27 1sjqA12 VAL 69 HG23 -0.91 -0.05 -0.47 -0.04 0.95 -0.51 1sjqA12 ASN 70 H 0.04 0.47 -0.12 -0.55 8.53 8.37 1sjqA12 ASN 70 HA 0.08 -0.05 0.36 -0.75 4.76 4.40 1sjqA12 ASN 70 HB2 0.18 0.09 0.34 -0.04 2.88 3.44 1sjqA12 ASN 70 HB3 0.13 -0.08 0.02 -0.04 2.79 2.81 1sjqA12 ASN 70 HD21 0.15 -0.07 -0.32 -0.04 7.03 6.75 1sjqA12 ASN 70 HD22 0.15 -0.10 -0.07 -0.04 7.74 7.68 1sjqA12 TYR 71 H 0.25 0.72 0.04 -0.55 8.29 8.75 1sjqA12 TYR 71 HA 0.00 -0.03 0.47 -0.75 4.56 4.25 1sjqA12 TYR 71 HB2 -0.02 -0.06 0.09 -0.04 3.06 3.04 1sjqA12 TYR 71 HB3 0.13 0.13 0.02 -0.04 2.98 3.22 1sjqA12 TYR 71 HD2 -0.29 0.04 -0.10 -0.04 7.15 6.76 1sjqA12 TYR 71 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 1sjqA12 TYR 72 H 0.07 0.45 -0.33 -0.55 8.29 7.93 1sjqA12 TYR 72 HA 0.04 0.10 0.66 -0.75 4.56 4.60 1sjqA12 TYR 72 HB2 -0.09 0.21 0.22 -0.04 3.06 3.35 1sjqA12 TYR 72 HB3 0.01 -0.14 0.29 -0.04 2.98 3.09 1sjqA12 TYR 72 HD2 -0.13 0.03 -0.06 -0.04 7.15 6.95 1sjqA12 TYR 72 HE2 -0.17 -0.07 -0.12 -0.04 6.85 6.45 1sjqA12 THR 73 H 0.01 0.21 -0.77 -0.55 8.28 7.19 1sjqA12 THR 73 HA -0.06 0.08 0.68 -0.75 4.39 4.33 1sjqA12 THR 73 HB -0.01 0.15 0.23 -0.04 4.32 4.65 1sjqA12 THR 73 HG23 -0.04 -0.06 -0.05 -0.04 1.22 1.03 1sjqA12 SER 74 H -0.05 0.12 0.04 -0.55 8.46 8.02 1sjqA12 SER 74 HA -0.05 0.18 0.90 -0.75 4.49 4.77 1sjqA12 SER 74 HB2 -0.05 -0.01 0.02 -0.04 3.95 3.87 1sjqA12 SER 74 HB3 -0.07 -0.01 0.05 -0.04 3.93 3.87 1sjqA12 VAL 75 H -0.09 0.15 0.16 -0.55 8.24 7.91 1sjqA12 VAL 75 HA 0.01 0.00 0.53 -0.75 4.13 3.93 1sjqA12 VAL 75 HB -0.21 0.17 0.14 -0.04 2.12 2.18 1sjqA12 VAL 75 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.86 1sjqA12 VAL 75 HG23 -0.30 -0.00 0.05 -0.04 0.95 0.66 1sjqA12 THR 76 H 0.06 0.07 0.13 -0.55 8.28 7.99 1sjqA12 THR 76 HA -0.08 0.25 0.61 -0.75 4.39 4.41 1sjqA12 THR 76 HB -0.03 -0.06 0.15 -0.04 4.32 4.34 1sjqA12 THR 76 HG23 -0.27 -0.02 -0.27 -0.04 1.22 0.61 1sjqA12 PRO 77 HA -0.03 0.06 0.68 -0.51 4.44 4.63 1sjqA12 PRO 77 HB2 -0.52 0.01 0.06 -0.04 2.28 1.79 1sjqA12 PRO 77 HB3 -0.32 -0.01 0.00 -0.04 2.02 1.65 1sjqA12 PRO 77 HG2 -0.46 0.28 0.27 -0.04 2.03 2.08 1sjqA12 PRO 77 HG3 -0.36 0.05 0.13 -0.04 2.03 1.81 1sjqA12 PRO 77 HD2 -0.43 0.02 -0.06 -0.04 3.68 3.17 1sjqA12 PRO 77 HD3 0.02 0.45 0.39 -0.04 3.65 4.47 1sjqA12 VAL 78 H -0.08 0.20 0.12 -0.55 8.24 7.93 1sjqA12 VAL 78 HA -0.14 0.24 1.00 -0.75 4.13 4.46 1sjqA12 VAL 78 HB -0.10 -0.08 -0.95 -0.04 2.12 0.95 1sjqA12 VAL 78 HG13 -0.11 0.03 -0.26 -0.04 0.97 0.58 1sjqA12 VAL 78 HG23 -0.05 -0.03 -0.53 -0.04 0.95 0.30 1sjqA12 LEU 79 H -0.08 0.65 0.17 -0.55 8.37 8.56 1sjqA12 LEU 79 HA -0.04 0.20 0.89 -0.75 4.35 4.65 1sjqA12 LEU 79 HB2 -0.06 0.09 -0.00 -0.04 1.64 1.63 1sjqA12 LEU 79 HB3 -0.05 0.00 0.24 -0.04 1.64 1.79 1sjqA12 LEU 79 HG -0.03 -0.09 -0.03 -0.04 1.64 1.44 1sjqA12 LEU 79 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.71 1sjqA12 LEU 79 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.82 1sjqA12 ARG 80 H -0.02 0.30 0.00 -0.55 8.46 8.19 1sjqA12 ARG 80 HA -0.01 0.05 0.37 -0.75 4.34 4.00 1sjqA12 ARG 80 HB2 -0.01 -0.07 -0.27 -0.04 1.90 1.51 1sjqA12 ARG 80 HB3 -0.02 0.11 0.30 -0.04 1.80 2.15 1sjqA12 ARG 80 HG2 -0.01 0.01 -0.04 -0.04 1.67 1.58 1sjqA12 ARG 80 HG3 -0.01 0.02 -0.00 -0.04 1.67 1.63 1sjqA12 ARG 80 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1sjqA12 ARG 80 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.14 1sjqA12 GLY 81 H -0.03 0.74 -0.05 -0.55 8.43 8.54 1sjqA12 GLY 81 HA2 -0.03 0.10 0.33 -0.51 4.01 3.90 1sjqA12 GLY 81 HA3 -0.02 0.03 0.30 -0.51 4.01 3.81 1sjqA12 GLN 82 H -0.05 0.05 -0.12 -0.55 8.47 7.80 1sjqA12 GLN 82 HA -0.05 0.28 0.94 -0.75 4.36 4.78 1sjqA12 GLN 82 HB2 -0.04 -0.03 0.02 -0.04 2.15 2.06 1sjqA12 GLN 82 HB3 -0.06 -0.04 0.17 -0.04 2.02 2.04 1sjqA12 GLN 82 HG2 -0.04 -0.04 0.02 -0.04 2.40 2.30 1sjqA12 GLN 82 HG3 -0.05 0.12 0.01 -0.04 2.39 2.44 1sjqA12 GLN 82 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.88 1sjqA12 GLN 82 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.61 1sjqA12 PRO 83 HA -0.18 -0.04 0.26 -0.51 4.44 3.97 1sjqA12 PRO 83 HB2 -0.25 0.06 -0.04 -0.04 2.28 2.02 1sjqA12 PRO 83 HB3 -0.17 -0.01 -0.03 -0.04 2.02 1.77 1sjqA12 PRO 83 HG2 -0.09 0.06 0.14 -0.04 2.03 2.10 1sjqA12 PRO 83 HG3 -0.08 0.02 0.04 -0.04 2.03 1.98 1sjqA12 PRO 83 HD2 -0.06 0.12 0.22 -0.04 3.68 3.92 1sjqA12 PRO 83 HD3 -0.07 0.12 -0.06 -0.04 3.65 3.60 1sjqA12 ILE 84 H -0.24 0.48 0.30 -0.55 8.25 8.25 1sjqA12 ILE 84 HA -0.16 0.38 0.93 -0.75 4.18 4.57 1sjqA12 ILE 84 HB -0.12 -0.03 -0.02 -0.04 1.89 1.67 1sjqA12 ILE 84 HG12 -0.19 0.19 0.26 -0.04 1.49 1.71 1sjqA12 ILE 84 HG13 -0.21 0.03 0.00 -0.04 1.21 0.99 1sjqA12 ILE 84 HG23 -0.10 -0.02 -0.15 -0.04 0.93 0.62 1sjqA12 ILE 84 HD13 -0.12 -0.07 -0.05 -0.04 0.88 0.61 1sjqA12 TYR 85 H -0.09 0.15 0.05 -0.55 8.29 7.84 1sjqA12 TYR 85 HA -0.15 0.16 0.61 -0.75 4.56 4.43 1sjqA12 TYR 85 HB2 -0.12 -0.10 -0.04 -0.04 3.06 2.76 1sjqA12 TYR 85 HB3 -0.12 0.08 0.06 -0.04 2.98 2.96 1sjqA12 TYR 85 HD2 -0.06 0.08 0.01 -0.04 7.15 7.13 1sjqA12 TYR 85 HE2 -0.03 0.02 -0.26 -0.04 6.85 6.54 1sjqA12 ILE 86 H 0.07 0.40 0.27 -0.55 8.25 8.44 1sjqA12 ILE 86 HA -0.17 0.05 0.95 -0.75 4.18 4.25 1sjqA12 ILE 86 HB 0.02 0.13 0.03 -0.04 1.89 2.03 1sjqA12 ILE 86 HG12 -0.38 0.09 -0.21 -0.04 1.49 0.94 1sjqA12 ILE 86 HG13 -0.25 -0.02 -0.11 -0.04 1.21 0.80 1sjqA12 ILE 86 HG23 -0.17 -0.04 -0.30 -0.04 0.93 0.38 1sjqA12 ILE 86 HD13 -0.20 -0.02 -0.10 -0.04 0.88 0.52 1sjqA12 GLN 87 H -0.23 0.27 0.02 -0.55 8.47 7.98 1sjqA12 GLN 87 HA -0.28 0.14 0.80 -0.75 4.36 4.26 1sjqA12 GLN 87 HB2 -0.43 0.02 -0.01 -0.04 2.15 1.69 1sjqA12 GLN 87 HB3 -0.15 0.01 0.09 -0.04 2.02 1.93 1sjqA12 GLN 87 HG2 -0.16 0.18 0.08 -0.04 2.40 2.46 1sjqA12 GLN 87 HG3 -0.15 -0.06 -0.01 -0.04 2.39 2.13 1sjqA12 GLN 87 HE21 -0.05 0.04 0.04 -0.04 6.97 6.97 1sjqA12 GLN 87 HE22 0.04 -0.04 0.04 -0.04 7.69 7.68 1sjqA12 PHE 88 H 0.00 0.14 0.18 -0.55 8.34 8.11 1sjqA12 PHE 88 HA 0.04 0.19 0.84 -0.75 4.62 4.93 1sjqA12 PHE 88 HB2 0.02 0.00 0.10 -0.04 3.15 3.24 1sjqA12 PHE 88 HB3 0.03 0.04 0.14 -0.04 3.06 3.23 1sjqA12 PHE 88 HD2 0.02 0.05 0.02 -0.04 7.28 7.33 1sjqA12 PHE 88 HE2 0.03 -0.02 -0.27 -0.04 7.38 7.08 1sjqA12 PHE 88 HZ 0.04 0.15 0.07 -0.04 7.32 7.53 1sjqA12 SER 89 H 0.28 0.38 0.27 -0.55 8.46 8.84 1sjqA12 SER 89 HA 0.15 0.18 0.65 -0.75 4.49 4.72 1sjqA12 SER 89 HB2 0.22 0.13 -0.18 -0.04 3.95 4.08 1sjqA12 SER 89 HB3 0.21 -0.03 -0.32 -0.04 3.93 3.75 1sjqA12 ASN 90 H 0.10 0.08 0.02 -0.55 8.53 8.18 1sjqA12 ASN 90 HA 0.06 0.05 0.32 -0.75 4.76 4.44 1sjqA12 ASN 90 HB2 0.01 0.25 0.13 -0.04 2.88 3.22 1sjqA12 ASN 90 HB3 -0.04 -0.02 -0.09 -0.04 2.79 2.60 1sjqA12 ASN 90 HD21 -0.05 -0.00 0.02 -0.04 7.03 6.96 1sjqA12 ASN 90 HD22 -0.03 -0.00 0.05 -0.04 7.74 7.71 1sjqA12 HIS 91 H 0.14 0.03 -0.05 -0.55 8.41 7.98 1sjqA12 HIS 91 HA 0.01 0.26 0.77 -0.75 4.63 4.91 1sjqA12 HIS 91 HB2 0.03 -0.08 -0.08 -0.04 3.26 3.10 1sjqA12 HIS 91 HB3 -0.00 -0.00 0.10 -0.04 3.20 3.25 1sjqA12 HIS 91 HD2 0.00 0.02 0.15 -0.04 6.97 7.10 1sjqA12 HIS 91 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 1sjqA12 LYS 92 H 0.10 0.12 0.05 -0.55 8.42 8.14 1sjqA12 LYS 92 HA -0.06 0.16 0.48 -0.75 4.32 4.14 1sjqA12 LYS 92 HB2 -0.27 0.07 0.15 -0.04 1.87 1.79 1sjqA12 LYS 92 HB3 -0.16 0.03 0.09 -0.04 1.79 1.71 1sjqA12 LYS 92 HG2 -0.07 -0.13 0.00 -0.04 1.46 1.22 1sjqA12 LYS 92 HG3 -0.81 0.04 -0.01 -0.04 1.46 0.64 1sjqA12 LYS 92 HD2 0.06 -0.09 0.06 -0.04 1.69 1.67 1sjqA12 LYS 92 HD3 0.15 0.04 -0.02 -0.04 1.68 1.81 1sjqA12 LYS 92 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 1sjqA12 LYS 92 HE3 -0.20 0.02 0.01 -0.04 2.99 2.78 1sjqA12 GLU 93 H 0.02 0.70 -0.29 -0.55 8.60 8.48 1sjqA12 GLU 93 HA 0.04 -0.08 0.15 -0.75 4.29 3.64 1sjqA12 GLU 93 HB2 0.01 0.06 0.01 -0.04 2.09 2.14 1sjqA12 GLU 93 HB3 0.01 0.05 -0.17 -0.04 1.99 1.84 1sjqA12 GLU 93 HG2 0.05 -0.11 -0.13 -0.04 2.34 2.11 1sjqA12 GLU 93 HG3 0.03 0.05 -0.07 -0.04 2.34 2.31 1sjqA12 LEU 94 H 0.02 0.09 0.03 -0.55 8.37 7.97 1sjqA12 LEU 94 HA -0.02 0.16 0.89 -0.75 4.35 4.63 1sjqA12 LEU 94 HB2 0.04 -0.08 -0.02 -0.04 1.64 1.53 1sjqA12 LEU 94 HB3 0.01 0.11 -0.10 -0.04 1.64 1.62 1sjqA12 LEU 94 HG -0.02 -0.01 -0.07 -0.04 1.64 1.50 1sjqA12 LEU 94 HD13 -0.09 -0.01 -0.32 -0.04 0.93 0.47 1sjqA12 LEU 94 HD23 0.09 -0.05 -0.21 -0.04 0.89 0.67 1sjqA12 LYS 95 H -0.01 0.12 0.06 -0.55 8.42 8.04 1sjqA12 LYS 95 HA 0.00 0.01 0.32 -0.75 4.32 3.90 1sjqA12 LYS 95 HB2 -0.00 0.09 -0.09 -0.04 1.87 1.83 1sjqA12 LYS 95 HB3 -0.00 0.01 0.06 -0.04 1.79 1.81 1sjqA12 LYS 95 HG2 -0.01 0.01 0.08 -0.04 1.46 1.50 1sjqA12 LYS 95 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.39 1sjqA12 LYS 95 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1sjqA12 LYS 95 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1sjqA12 LYS 95 HE2 -0.00 -0.01 -0.19 -0.04 2.99 2.75 1sjqA12 LYS 95 HE3 -0.00 0.04 -0.08 -0.04 2.99 2.91 1sjqA12 THR 96 H 0.01 0.06 0.15 -0.55 8.28 7.96 1sjqA12 THR 96 HA 0.01 0.17 0.63 -0.75 4.39 4.45 1sjqA12 THR 96 HB 0.01 0.03 0.02 -0.04 4.32 4.35 1sjqA12 THR 96 HG23 0.02 0.01 0.03 -0.04 1.22 1.23 1sjqA12 ASP 97 H 0.01 0.41 0.26 -0.55 8.40 8.53 1sjqA12 ASP 97 HA 0.01 0.07 0.46 -0.75 4.63 4.41 1sjqA12 ASP 97 HB2 0.01 0.09 -0.51 -0.04 2.71 2.25 1sjqA12 ASP 97 HB3 0.01 -0.04 -0.18 -0.04 2.70 2.45 1sjqA12 SER 98 H 0.01 0.09 0.12 -0.55 8.46 8.13 1sjqA12 SER 98 HA 0.01 0.19 0.62 -0.75 4.49 4.55 1sjqA12 SER 98 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 1sjqA12 SER 98 HB3 0.01 0.05 0.08 -0.04 3.93 4.03 1sjqA12 SER 99 H 0.01 0.08 0.02 -0.55 8.46 8.02 1sjqA12 SER 99 HA 0.01 0.28 0.68 -0.75 4.49 4.71 1sjqA12 SER 99 HB2 0.01 0.03 0.06 -0.04 3.95 4.00 1sjqA12 SER 99 HB3 0.01 0.04 -0.03 -0.04 3.93 3.91