============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 3 0.900 10.982 5.707 -7.107 -99.200 -91.000 TYR 13 0.840 10.536 1.156 -2.362 -99.200 -91.000 PHE 28 1.000 2.177 -10.570 -1.136 -99.200 -91.000 TYR 31 0.840 8.084 -2.152 -4.097 -99.200 -91.000 HIS 36 0.900 4.982 -9.102 -6.273 -99.200 -91.000 PHE 38 1.000 0.412 -9.122 2.544 -99.200 -91.000 TYR 48 0.840 -3.741 2.614 -0.937 -99.200 -91.000 PHE 49 1.000 -11.083 3.844 1.414 -99.200 -91.000 TYR 53 0.840 -16.679 3.270 -2.179 -99.200 -91.000 HIS 56 0.900 -19.144 8.089 6.665 -99.200 -91.000 PHE 90 1.000 3.722 8.490 9.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sljA1 GLY 30 HA2 0.03 -0.01 0.12 -0.51 4.01 3.63 1sljA1 GLY 30 HA3 0.04 -0.03 0.13 -0.51 4.01 3.64 1sljA1 SER 31 H 0.03 0.12 -0.00 -0.55 8.46 8.07 1sljA1 SER 31 HA 0.04 0.10 0.49 -0.75 4.49 4.36 1sljA1 SER 31 HB2 0.01 0.01 0.18 -0.04 3.95 4.11 1sljA1 SER 31 HB3 0.02 0.00 0.10 -0.04 3.93 4.01 1sljA1 HIS 32 H 0.09 0.63 -0.15 -0.55 8.41 8.43 1sljA1 HIS 32 HA -0.01 0.11 0.44 -0.75 4.63 4.42 1sljA1 HIS 32 HB2 0.02 0.02 -0.33 -0.04 3.26 2.94 1sljA1 HIS 32 HB3 0.02 0.02 0.05 -0.04 3.20 3.24 1sljA1 HIS 32 HD2 -0.03 0.00 -0.07 -0.04 6.97 6.83 1sljA1 HIS 32 HE1 0.21 -0.06 0.03 -0.04 7.75 7.88 1sljA1 MET 33 H 0.04 0.16 -0.11 -0.55 8.47 8.01 1sljA1 MET 33 HA -0.06 0.18 0.93 -0.75 4.52 4.81 1sljA1 MET 33 HB2 -0.00 0.05 0.05 -0.04 2.15 2.21 1sljA1 MET 33 HB3 -0.00 -0.02 0.17 -0.04 2.03 2.14 1sljA1 MET 33 HG2 -0.02 -0.02 -0.09 -0.04 2.63 2.46 1sljA1 MET 33 HG3 -0.02 0.02 0.03 -0.04 2.56 2.55 1sljA1 MET 33 HE3 -0.00 0.01 0.01 -0.04 2.10 2.07 1sljA1 LEU 34 H -0.16 0.25 -0.01 -0.55 8.37 7.90 1sljA1 LEU 34 HA -0.10 0.02 0.34 -0.75 4.35 3.85 1sljA1 LEU 34 HB2 -0.03 0.22 0.19 -0.04 1.64 1.98 1sljA1 LEU 34 HB3 -0.04 -0.01 0.15 -0.04 1.64 1.71 1sljA1 LEU 34 HG -0.04 -0.04 -0.14 -0.04 1.64 1.37 1sljA1 LEU 34 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 1sljA1 LEU 34 HD23 -0.04 0.00 0.03 -0.04 0.89 0.84 1sljA1 GLU 35 H -0.03 0.33 0.35 -0.55 8.60 8.71 1sljA1 GLU 35 HA -0.01 0.09 0.31 -0.75 4.29 3.93 1sljA1 GLU 35 HB2 -0.04 -0.02 0.11 -0.04 2.09 2.09 1sljA1 GLU 35 HB3 -0.05 0.10 -0.17 -0.04 1.99 1.82 1sljA1 GLU 35 HG2 -0.02 -0.28 -0.37 -0.04 2.34 1.62 1sljA1 GLU 35 HG3 -0.03 0.34 -0.51 -0.04 2.34 2.09 1sljA1 GLN 36 H -0.02 0.20 0.02 -0.55 8.47 8.12 1sljA1 GLN 36 HA -0.01 0.24 1.03 -0.75 4.36 4.87 1sljA1 GLN 36 HB2 -0.02 0.02 -0.02 -0.04 2.15 2.10 1sljA1 GLN 36 HB3 -0.02 -0.01 0.20 -0.04 2.02 2.14 1sljA1 GLN 36 HG2 -0.02 -0.00 0.02 -0.04 2.40 2.35 1sljA1 GLN 36 HG3 -0.02 0.02 -0.07 -0.04 2.39 2.28 1sljA1 GLN 36 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 1sljA1 GLN 36 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 1sljA1 LYS 37 H -0.01 0.24 -0.09 -0.55 8.42 8.01 1sljA1 LYS 37 HA -0.00 0.03 0.28 -0.75 4.32 3.87 1sljA1 LYS 37 HB2 -0.00 0.17 -0.12 -0.04 1.87 1.87 1sljA1 LYS 37 HB3 0.00 -0.00 0.16 -0.04 1.79 1.90 1sljA1 LYS 37 HG2 -0.01 -0.08 -0.22 -0.04 1.46 1.11 1sljA1 LYS 37 HG3 -0.00 0.02 -0.06 -0.04 1.46 1.38 1sljA1 LYS 37 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1sljA1 LYS 37 HD3 -0.00 -0.01 0.07 -0.04 1.68 1.69 1sljA1 LYS 37 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1sljA1 LYS 37 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 1sljA1 LYS 38 H -0.01 -0.06 -0.57 -0.55 8.42 7.22 1sljA1 LYS 38 HA 0.02 0.20 0.82 -0.75 4.32 4.61 1sljA1 LYS 38 HB2 0.02 -0.16 0.14 -0.04 1.87 1.83 1sljA1 LYS 38 HB3 0.02 0.12 -0.11 -0.04 1.79 1.78 1sljA1 LYS 38 HG2 -0.02 -0.27 -0.19 -0.04 1.46 0.94 1sljA1 LYS 38 HG3 -0.03 0.43 -0.10 -0.04 1.46 1.72 1sljA1 LYS 38 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1sljA1 LYS 38 HD3 -0.01 0.11 0.01 -0.04 1.68 1.74 1sljA1 LYS 38 HE2 -0.03 -0.25 0.06 -0.04 2.99 2.73 1sljA1 LYS 38 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.88 1sljA1 ALA 39 H 0.01 0.11 0.06 -0.55 8.40 8.04 1sljA1 ALA 39 HA -0.00 0.10 0.58 -0.75 4.34 4.26 1sljA1 ALA 39 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1sljA1 ASN 40 H -0.04 0.10 0.08 -0.55 8.53 8.12 1sljA1 ASN 40 HA -0.12 0.07 0.37 -0.75 4.76 4.32 1sljA1 ASN 40 HB2 -0.10 -0.08 0.14 -0.04 2.88 2.80 1sljA1 ASN 40 HB3 -0.20 0.14 -0.02 -0.04 2.79 2.67 1sljA1 ASN 40 HD21 -0.06 0.17 -0.01 -0.04 7.03 7.09 1sljA1 ASN 40 HD22 -0.02 -0.04 -0.03 -0.04 7.74 7.61 1sljA1 ILE 41 H -0.15 0.13 0.24 -0.55 8.25 7.93 1sljA1 ILE 41 HA -0.30 0.05 0.48 -0.75 4.18 3.66 1sljA1 ILE 41 HB -0.09 -0.01 0.04 -0.04 1.89 1.79 1sljA1 ILE 41 HG12 -0.06 -0.02 -0.14 -0.04 1.49 1.23 1sljA1 ILE 41 HG13 -0.10 0.09 -0.11 -0.04 1.21 1.05 1sljA1 ILE 41 HG23 -0.02 0.02 -0.07 -0.04 0.93 0.81 1sljA1 ILE 41 HD13 -0.05 0.01 -0.40 -0.04 0.88 0.40 1sljA1 TYR 42 H -0.18 0.65 0.32 -0.55 8.29 8.53 1sljA1 TYR 42 HA -0.34 0.21 0.96 -0.75 4.56 4.64 1sljA1 TYR 42 HB2 -0.63 0.01 0.05 -0.04 3.06 2.45 1sljA1 TYR 42 HB3 -0.56 -0.07 0.02 -0.04 2.98 2.32 1sljA1 TYR 42 HD2 -0.08 0.01 -0.05 -0.04 7.15 6.98 1sljA1 TYR 42 HE2 0.14 -0.10 -0.03 -0.04 6.85 6.82 1sljA1 LYS 43 H -0.22 0.19 0.08 -0.55 8.42 7.92 1sljA1 LYS 43 HA -0.09 0.55 1.12 -0.75 4.32 5.15 1sljA1 LYS 43 HB2 -0.12 0.02 -0.11 -0.04 1.87 1.62 1sljA1 LYS 43 HB3 -0.16 -0.01 0.15 -0.04 1.79 1.73 1sljA1 LYS 43 HG2 -0.04 -0.05 -0.12 -0.04 1.46 1.20 1sljA1 LYS 43 HG3 -0.04 0.03 -0.10 -0.04 1.46 1.31 1sljA1 LYS 43 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.59 1sljA1 LYS 43 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 1sljA1 LYS 43 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.84 1sljA1 LYS 43 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1sljA1 GLY 44 H -0.07 0.37 0.19 -0.55 8.43 8.37 1sljA1 GLY 44 HA2 0.00 0.22 0.86 -0.51 4.01 4.59 1sljA1 GLY 44 HA3 0.05 -0.01 0.15 -0.51 4.01 3.69 1sljA1 LYS 45 H -0.00 0.23 0.15 -0.55 8.42 8.25 1sljA1 LYS 45 HA -0.04 0.37 0.64 -0.75 4.32 4.53 1sljA1 LYS 45 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.85 1sljA1 LYS 45 HB3 -0.02 -0.08 -0.02 -0.04 1.79 1.64 1sljA1 LYS 45 HG2 -0.01 0.10 -0.16 -0.04 1.46 1.34 1sljA1 LYS 45 HG3 -0.02 -0.02 -0.84 -0.04 1.46 0.53 1sljA1 LYS 45 HD2 -0.01 0.06 -0.12 -0.04 1.69 1.58 1sljA1 LYS 45 HD3 -0.01 -0.20 -0.32 -0.04 1.68 1.10 1sljA1 LYS 45 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1sljA1 LYS 45 HE3 -0.00 -0.03 0.06 -0.04 2.99 2.98 1sljA1 ILE 46 H -0.05 0.69 0.32 -0.55 8.25 8.65 1sljA1 ILE 46 HA -0.00 0.18 0.67 -0.75 4.18 4.28 1sljA1 ILE 46 HB -0.05 0.11 0.06 -0.04 1.89 1.97 1sljA1 ILE 46 HG12 -0.11 -0.05 -0.11 -0.04 1.49 1.18 1sljA1 ILE 46 HG13 -0.07 0.00 -0.09 -0.04 1.21 1.01 1sljA1 ILE 46 HG23 0.01 -0.06 -0.41 -0.04 0.93 0.43 1sljA1 ILE 46 HD13 -0.20 0.04 -0.12 -0.04 0.88 0.55 1sljA1 THR 47 H 0.09 0.77 0.43 -0.55 8.28 9.02 1sljA1 THR 47 HA 0.05 0.16 0.88 -0.75 4.39 4.73 1sljA1 THR 47 HB 0.12 0.01 0.09 -0.04 4.32 4.50 1sljA1 THR 47 HG23 -0.02 0.02 -0.21 -0.04 1.22 0.98 1sljA1 ARG 48 H 0.15 0.17 0.22 -0.55 8.46 8.44 1sljA1 ARG 48 HA 0.12 0.14 0.64 -0.75 4.34 4.48 1sljA1 ARG 48 HB2 0.19 0.11 -0.27 -0.04 1.90 1.89 1sljA1 ARG 48 HB3 0.50 -0.14 0.10 -0.04 1.80 2.23 1sljA1 ARG 48 HG2 0.20 -0.04 -0.15 -0.04 1.67 1.64 1sljA1 ARG 48 HG3 0.10 0.08 0.03 -0.04 1.67 1.84 1sljA1 ARG 48 HD2 -0.03 0.03 -0.07 -0.04 3.22 3.11 1sljA1 ARG 48 HD3 0.64 -0.04 -0.11 -0.04 3.22 3.66 1sljA1 ILE 49 H 0.09 0.27 0.06 -0.55 8.25 8.11 1sljA1 ILE 49 HA 0.08 0.33 0.97 -0.75 4.18 4.80 1sljA1 ILE 49 HB 0.03 0.03 0.07 -0.04 1.89 1.97 1sljA1 ILE 49 HG12 -0.01 0.03 -0.17 -0.04 1.49 1.29 1sljA1 ILE 49 HG13 0.04 -0.20 -0.74 -0.04 1.21 0.27 1sljA1 ILE 49 HG23 -0.00 0.03 -0.32 -0.04 0.93 0.60 1sljA1 ILE 49 HD13 -0.01 0.03 -0.40 -0.04 0.88 0.46 1sljA1 GLU 50 H 0.11 0.43 0.16 -0.55 8.60 8.75 1sljA1 GLU 50 HA 0.06 0.31 1.02 -0.75 4.29 4.93 1sljA1 GLU 50 HB2 0.14 0.06 0.16 -0.04 2.09 2.40 1sljA1 GLU 50 HB3 0.08 -0.11 0.07 -0.04 1.99 1.99 1sljA1 GLU 50 HG2 0.07 0.06 0.02 -0.04 2.34 2.45 1sljA1 GLU 50 HG3 0.12 -0.04 -0.18 -0.04 2.34 2.19 1sljA1 PRO 51 HA 0.01 -0.00 0.46 -0.51 4.44 4.40 1sljA1 PRO 51 HB2 0.01 0.08 -0.00 -0.04 2.28 2.33 1sljA1 PRO 51 HB3 0.01 0.03 0.12 -0.04 2.02 2.15 1sljA1 PRO 51 HG2 0.01 0.10 0.11 -0.04 2.03 2.21 1sljA1 PRO 51 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 1sljA1 PRO 51 HD2 0.03 0.09 0.28 -0.04 3.68 4.04 1sljA1 PRO 51 HD3 0.03 0.48 0.32 -0.04 3.65 4.44 1sljA1 SER 52 H 0.04 0.05 -0.40 -0.55 8.46 7.60 1sljA1 SER 52 HA 0.02 0.15 0.48 -0.75 4.49 4.39 1sljA1 SER 52 HB2 0.04 -0.02 -0.02 -0.04 3.95 3.91 1sljA1 SER 52 HB3 0.03 0.06 0.06 -0.04 3.93 4.04 1sljA1 LEU 53 H 0.06 0.20 -0.24 -0.55 8.37 7.84 1sljA1 LEU 53 HA 0.05 0.29 0.95 -0.75 4.35 4.89 1sljA1 LEU 53 HB2 0.16 0.02 0.03 -0.04 1.64 1.81 1sljA1 LEU 53 HB3 0.09 0.04 -0.08 -0.04 1.64 1.65 1sljA1 LEU 53 HG 0.12 -0.13 0.04 -0.04 1.64 1.63 1sljA1 LEU 53 HD13 0.28 -0.02 -0.14 -0.04 0.93 1.01 1sljA1 LEU 53 HD23 0.15 0.01 -0.08 -0.04 0.89 0.93 1sljA1 GLU 54 H 0.03 0.27 0.08 -0.55 8.60 8.44 1sljA1 GLU 54 HA -0.01 -0.07 0.35 -0.75 4.29 3.80 1sljA1 GLU 54 HB2 -0.01 0.19 0.17 -0.04 2.09 2.39 1sljA1 GLU 54 HB3 -0.03 -0.12 0.21 -0.04 1.99 2.01 1sljA1 GLU 54 HG2 0.01 0.03 -0.39 -0.04 2.34 1.95 1sljA1 GLU 54 HG3 -0.00 0.04 -0.10 -0.04 2.34 2.24 1sljA1 ALA 55 H -0.02 0.24 0.08 -0.55 8.40 8.16 1sljA1 ALA 55 HA -0.25 0.10 0.58 -0.75 4.34 4.02 1sljA1 ALA 55 HB3 -0.63 0.05 -0.21 -0.04 1.41 0.57 1sljA1 ALA 56 H -0.48 0.74 0.26 -0.55 8.40 8.38 1sljA1 ALA 56 HA 0.02 0.38 1.24 -0.75 4.34 5.22 1sljA1 ALA 56 HB3 -0.08 -0.03 -0.02 -0.04 1.41 1.24 1sljA1 PHE 57 H 0.30 0.61 0.40 -0.55 8.34 9.09 1sljA1 PHE 57 HA 0.26 0.41 0.96 -0.75 4.62 5.50 1sljA1 PHE 57 HB2 0.22 -0.08 0.09 -0.04 3.15 3.34 1sljA1 PHE 57 HB3 0.37 -0.00 -0.11 -0.04 3.06 3.28 1sljA1 PHE 57 HD2 0.22 -0.05 -0.21 -0.04 7.28 7.21 1sljA1 PHE 57 HE2 -0.11 0.04 -0.09 -0.04 7.38 7.18 1sljA1 PHE 57 HZ -0.48 0.02 -0.10 -0.04 7.32 6.72 1sljA1 VAL 58 H 0.27 0.58 0.29 -0.55 8.24 8.84 1sljA1 VAL 58 HA 0.02 0.27 1.03 -0.75 4.13 4.69 1sljA1 VAL 58 HB 0.16 -0.05 0.03 -0.04 2.12 2.21 1sljA1 VAL 58 HG13 0.10 0.00 -0.48 -0.04 0.97 0.55 1sljA1 VAL 58 HG23 -0.03 0.01 -0.36 -0.04 0.95 0.53 1sljA1 ASP 59 H -0.09 0.63 0.15 -0.55 8.40 8.55 1sljA1 ASP 59 HA -0.60 0.08 0.93 -0.75 4.63 4.28 1sljA1 ASP 59 HB2 -0.44 0.03 -0.01 -0.04 2.71 2.26 1sljA1 ASP 59 HB3 -0.12 0.05 0.20 -0.04 2.70 2.79 1sljA1 TYR 60 H -0.44 0.18 0.05 -0.55 8.29 7.53 1sljA1 TYR 60 HA -0.07 0.26 0.79 -0.75 4.56 4.79 1sljA1 TYR 60 HB2 -0.07 0.08 0.05 -0.04 3.06 3.09 1sljA1 TYR 60 HB3 -0.07 -0.00 -0.18 -0.04 2.98 2.69 1sljA1 TYR 60 HD2 -0.28 0.01 -0.17 -0.04 7.15 6.67 1sljA1 TYR 60 HE2 -0.71 0.00 -0.03 -0.04 6.85 6.08 1sljA1 GLY 61 H -0.07 0.22 -0.14 -0.55 8.43 7.89 1sljA1 GLY 61 HA2 -0.06 0.06 0.25 -0.51 4.01 3.75 1sljA1 GLY 61 HA3 -0.05 0.13 0.49 -0.51 4.01 4.07 1sljA1 ALA 62 H -0.39 -0.09 -0.41 -0.55 8.40 6.96 1sljA1 ALA 62 HA -0.30 0.22 0.72 -0.75 4.34 4.23 1sljA1 ALA 62 HB3 -0.91 0.03 0.05 -0.04 1.41 0.54 1sljA1 GLU 63 H -0.10 0.27 0.16 -0.55 8.60 8.39 1sljA1 GLU 63 HA -0.03 0.13 0.25 -0.75 4.29 3.88 1sljA1 GLU 63 HB2 -0.04 -0.01 0.04 -0.04 2.09 2.04 1sljA1 GLU 63 HB3 -0.04 0.05 0.11 -0.04 1.99 2.07 1sljA1 GLU 63 HG2 -0.04 0.02 -0.03 -0.04 2.34 2.25 1sljA1 GLU 63 HG3 -0.05 0.04 0.08 -0.04 2.34 2.36 1sljA1 ARG 64 H -0.04 -0.11 -0.58 -0.55 8.46 7.17 1sljA1 ARG 64 HA -0.05 0.25 0.86 -0.75 4.34 4.65 1sljA1 ARG 64 HB2 0.03 -0.02 -0.02 -0.04 1.90 1.85 1sljA1 ARG 64 HB3 0.04 -0.03 0.10 -0.04 1.80 1.87 1sljA1 ARG 64 HG2 -0.02 -0.07 -0.40 -0.04 1.67 1.14 1sljA1 ARG 64 HG3 0.01 -0.03 -0.07 -0.04 1.67 1.54 1sljA1 ARG 64 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.12 1sljA1 ARG 64 HD3 0.01 -0.12 -0.02 -0.04 3.22 3.04 1sljA1 HIS 65 H 0.07 0.01 -0.29 -0.55 8.41 7.65 1sljA1 HIS 65 HA -0.06 0.04 0.46 -0.75 4.63 4.32 1sljA1 HIS 65 HB2 -0.05 0.22 0.02 -0.04 3.26 3.41 1sljA1 HIS 65 HB3 0.38 -0.09 -0.04 -0.04 3.20 3.40 1sljA1 HIS 65 HD2 -0.11 0.36 0.04 -0.04 6.97 7.21 1sljA1 HIS 65 HE1 -0.03 0.02 -0.13 -0.04 7.75 7.57 1sljA1 GLY 66 H 0.22 0.55 0.31 -0.55 8.43 8.96 1sljA1 GLY 66 HA2 0.28 0.39 0.79 -0.51 4.01 4.97 1sljA1 GLY 66 HA3 0.39 -0.04 0.30 -0.51 4.01 4.15 1sljA1 PHE 67 H 0.23 0.88 0.38 -0.55 8.34 9.28 1sljA1 PHE 67 HA -0.33 0.30 0.98 -0.75 4.62 4.81 1sljA1 PHE 67 HB2 -0.35 0.04 -0.07 -0.04 3.15 2.73 1sljA1 PHE 67 HB3 -0.13 -0.01 0.09 -0.04 3.06 2.96 1sljA1 PHE 67 HD2 -1.06 0.00 -0.24 -0.04 7.28 5.94 1sljA1 PHE 67 HE2 -0.27 -0.01 -0.25 -0.04 7.38 6.81 1sljA1 PHE 67 HZ -0.12 -0.01 -0.21 -0.04 7.32 6.94 1sljA1 LEU 68 H -0.36 0.87 0.34 -0.55 8.37 8.67 1sljA1 LEU 68 HA -0.16 0.28 0.94 -0.75 4.35 4.66 1sljA1 LEU 68 HB2 -0.10 -0.00 -0.01 -0.04 1.64 1.49 1sljA1 LEU 68 HB3 -0.12 -0.08 0.04 -0.04 1.64 1.43 1sljA1 LEU 68 HG 0.01 -0.05 -0.19 -0.04 1.64 1.37 1sljA1 LEU 68 HD13 0.12 -0.01 -0.17 -0.04 0.93 0.83 1sljA1 LEU 68 HD23 0.03 0.03 -0.18 -0.04 0.89 0.73 1sljA1 PRO 69 HA -0.34 0.12 0.70 -0.51 4.44 4.41 1sljA1 PRO 69 HB2 -0.08 -0.09 0.03 -0.04 2.28 2.10 1sljA1 PRO 69 HB3 -0.11 0.12 0.14 -0.04 2.02 2.13 1sljA1 PRO 69 HG2 -0.05 0.04 0.08 -0.04 2.03 2.06 1sljA1 PRO 69 HG3 -0.13 0.07 0.03 -0.04 2.03 1.96 1sljA1 PRO 69 HD2 -0.09 0.12 0.26 -0.04 3.68 3.93 1sljA1 PRO 69 HD3 -0.19 0.37 0.27 -0.04 3.65 4.05 1sljA1 LEU 70 H -0.12 0.84 0.45 -0.55 8.37 8.99 1sljA1 LEU 70 HA -0.04 0.01 0.29 -0.75 4.35 3.86 1sljA1 LEU 70 HB2 -0.06 -0.17 -0.00 -0.04 1.64 1.37 1sljA1 LEU 70 HB3 -0.05 0.17 0.24 -0.04 1.64 1.96 1sljA1 LEU 70 HG -0.05 0.12 -0.36 -0.04 1.64 1.30 1sljA1 LEU 70 HD13 -0.09 0.02 -0.26 -0.04 0.93 0.55 1sljA1 LEU 70 HD23 -0.05 0.01 0.09 -0.04 0.89 0.91 1sljA1 LYS 71 H -0.04 0.13 -0.14 -0.55 8.42 7.82 1sljA1 LYS 71 HA -0.02 0.13 0.33 -0.75 4.32 4.01 1sljA1 LYS 71 HB2 -0.01 0.04 0.11 -0.04 1.87 1.97 1sljA1 LYS 71 HB3 -0.02 -0.01 0.10 -0.04 1.79 1.82 1sljA1 LYS 71 HG2 -0.02 -0.08 -0.03 -0.04 1.46 1.29 1sljA1 LYS 71 HG3 -0.01 0.06 -0.29 -0.04 1.46 1.18 1sljA1 LYS 71 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.65 1sljA1 LYS 71 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1sljA1 LYS 71 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1sljA1 LYS 71 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1sljA1 GLU 72 H -0.02 0.26 -0.71 -0.55 8.60 7.58 1sljA1 GLU 72 HA 0.01 0.13 0.67 -0.75 4.29 4.34 1sljA1 GLU 72 HB2 0.01 0.11 -0.04 -0.04 2.09 2.14 1sljA1 GLU 72 HB3 0.02 -0.15 0.05 -0.04 1.99 1.87 1sljA1 GLU 72 HG2 -0.03 -0.10 -0.06 -0.04 2.34 2.10 1sljA1 GLU 72 HG3 -0.02 0.05 0.07 -0.04 2.34 2.39 1sljA1 ILE 73 H 0.02 0.32 -0.21 -0.55 8.25 7.83 1sljA1 ILE 73 HA 0.13 -0.11 0.14 -0.75 4.18 3.58 1sljA1 ILE 73 HB 0.03 0.26 0.13 -0.04 1.89 2.27 1sljA1 ILE 73 HG12 0.40 -0.04 -0.06 -0.04 1.49 1.75 1sljA1 ILE 73 HG13 0.07 0.04 -0.02 -0.04 1.21 1.26 1sljA1 ILE 73 HG23 0.26 -0.04 -0.24 -0.04 0.93 0.87 1sljA1 ILE 73 HD13 0.06 -0.03 -0.11 -0.04 0.88 0.76 1sljA1 ALA 74 H -0.77 0.03 0.15 -0.55 8.40 7.27 1sljA1 ALA 74 HA -0.12 0.29 0.78 -0.75 4.34 4.54 1sljA1 ALA 74 HB3 -0.42 0.02 0.09 -0.04 1.41 1.05 1sljA1 ARG 75 H -0.19 0.28 0.16 -0.55 8.46 8.15 1sljA1 ARG 75 HA -1.34 0.21 0.32 -0.75 4.34 2.77 1sljA1 ARG 75 HB2 -0.29 0.09 0.13 -0.04 1.90 1.78 1sljA1 ARG 75 HB3 -0.26 -0.15 0.03 -0.04 1.80 1.39 1sljA1 ARG 75 HG2 -0.24 -0.00 -0.04 -0.04 1.67 1.34 1sljA1 ARG 75 HG3 -0.41 -0.04 -0.12 -0.04 1.67 1.06 1sljA1 ARG 75 HD2 -1.26 0.08 0.00 -0.04 3.22 2.00 1sljA1 ARG 75 HD3 -0.32 -0.05 0.01 -0.04 3.22 2.82 1sljA1 GLU 76 H -0.29 0.01 -0.47 -0.55 8.60 7.31 1sljA1 GLU 76 HA -0.10 0.01 0.47 -0.75 4.29 3.92 1sljA1 GLU 76 HB2 -0.12 -1.02 0.26 -0.04 2.09 1.17 1sljA1 GLU 76 HB3 -0.01 0.15 -0.00 -0.04 1.99 2.09 1sljA1 GLU 76 HG2 0.03 0.07 0.06 -0.04 2.34 2.46 1sljA1 GLU 76 HG3 0.05 0.14 0.09 -0.04 2.34 2.58 1sljA1 TYR 77 H -0.10 0.44 -0.38 -0.55 8.29 7.70 1sljA1 TYR 77 HA 0.02 0.10 0.39 -0.75 4.56 4.31 1sljA1 TYR 77 HB2 0.24 0.05 0.02 -0.04 3.06 3.33 1sljA1 TYR 77 HB3 0.07 -0.00 -0.14 -0.04 2.98 2.87 1sljA1 TYR 77 HD2 0.02 0.02 -0.20 -0.04 7.15 6.95 1sljA1 TYR 77 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 1sljA1 PHE 78 H 0.46 0.09 -0.12 -0.55 8.34 8.22 1sljA1 PHE 78 HA -0.08 0.29 0.96 -0.75 4.62 5.04 1sljA1 PHE 78 HB2 -0.13 0.05 0.01 -0.04 3.15 3.04 1sljA1 PHE 78 HB3 -0.06 -0.07 0.05 -0.04 3.06 2.93 1sljA1 PHE 78 HD2 0.16 0.01 -0.10 -0.04 7.28 7.30 1sljA1 PHE 78 HE2 -0.01 -0.00 -0.37 -0.04 7.38 6.96 1sljA1 PHE 78 HZ -0.02 0.04 -0.12 -0.04 7.32 7.18 1sljA1 PRO 79 HA -0.05 0.04 0.13 -0.51 4.44 4.05 1sljA1 PRO 79 HB2 0.02 -0.19 -0.00 -0.04 2.28 2.07 1sljA1 PRO 79 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 1sljA1 PRO 79 HG2 0.04 -0.02 0.02 -0.04 2.03 2.03 1sljA1 PRO 79 HG3 0.00 0.05 0.06 -0.04 2.03 2.11 1sljA1 PRO 79 HD2 -0.04 0.10 0.21 -0.04 3.68 3.91 1sljA1 PRO 79 HD3 0.01 0.30 0.12 -0.04 3.65 4.04 1sljA1 ALA 80 H -0.09 0.10 0.06 -0.55 8.40 7.92 1sljA1 ALA 80 HA -0.16 0.14 0.37 -0.75 4.34 3.94 1sljA1 ALA 80 HB3 -0.08 -0.04 -0.11 -0.04 1.41 1.14 1sljA1 ASN 81 H -0.00 -0.05 -0.70 -0.55 8.53 7.24 1sljA1 ASN 81 HA -0.00 0.13 0.63 -0.75 4.76 4.76 1sljA1 ASN 81 HB2 0.04 -0.01 -0.04 -0.04 2.88 2.83 1sljA1 ASN 81 HB3 0.03 -0.01 0.06 -0.04 2.79 2.83 1sljA1 ASN 81 HD21 0.01 0.00 -0.01 -0.04 7.03 7.00 1sljA1 ASN 81 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 1sljA1 TYR 82 H 0.10 0.72 -0.20 -0.55 8.29 8.36 1sljA1 TYR 82 HA 0.02 0.01 0.60 -0.75 4.56 4.43 1sljA1 TYR 82 HB2 0.04 -0.11 -0.04 -0.04 3.06 2.91 1sljA1 TYR 82 HB3 0.07 0.20 -0.16 -0.04 2.98 3.04 1sljA1 TYR 82 HD2 0.20 -0.00 -0.13 -0.04 7.15 7.18 1sljA1 TYR 82 HE2 0.06 -0.06 -0.01 -0.04 6.85 6.80 1sljA1 SER 83 H -0.51 0.07 0.11 -0.55 8.46 7.57 1sljA1 SER 83 HA -0.14 0.06 0.36 -0.75 4.49 4.02 1sljA1 SER 83 HB2 -0.27 -0.03 0.09 -0.04 3.95 3.70 1sljA1 SER 83 HB3 -0.06 -0.00 -0.03 -0.04 3.93 3.80 1sljA1 ALA 84 H -0.22 0.20 0.13 -0.55 8.40 7.96 1sljA1 ALA 84 HA 0.15 0.11 0.80 -0.75 4.34 4.64 1sljA1 ALA 84 HB3 0.21 0.04 -0.04 -0.04 1.41 1.58 1sljA1 HIS 85 H 0.09 0.21 -0.15 -0.55 8.41 8.01 1sljA1 HIS 85 HA 0.03 0.18 0.77 -0.75 4.63 4.86 1sljA1 HIS 85 HB2 0.01 -0.02 0.04 -0.04 3.26 3.25 1sljA1 HIS 85 HB3 0.01 0.00 0.10 -0.04 3.20 3.27 1sljA1 HIS 85 HD2 0.01 -0.00 0.06 -0.04 6.97 6.99 1sljA1 HIS 85 HE1 -0.02 -0.01 -0.06 -0.04 7.75 7.61 1sljA1 GLY 86 H 0.08 0.24 -0.10 -0.55 8.43 8.11 1sljA1 GLY 86 HA2 0.05 0.03 0.28 -0.51 4.01 3.86 1sljA1 GLY 86 HA3 0.05 0.17 0.98 -0.51 4.01 4.70 1sljA1 ARG 87 H 0.01 0.21 0.06 -0.55 8.46 8.19 1sljA1 ARG 87 HA -0.02 0.27 0.97 -0.75 4.34 4.81 1sljA1 ARG 87 HB2 -0.01 -0.03 -0.05 -0.04 1.90 1.77 1sljA1 ARG 87 HB3 -0.02 -0.04 0.12 -0.04 1.80 1.81 1sljA1 ARG 87 HG2 -0.02 -0.09 -0.01 -0.04 1.67 1.51 1sljA1 ARG 87 HG3 -0.05 0.17 -0.13 -0.04 1.67 1.62 1sljA1 ARG 87 HD2 -0.02 -0.14 0.04 -0.04 3.22 3.05 1sljA1 ARG 87 HD3 -0.04 0.10 0.09 -0.04 3.22 3.32 1sljA1 PRO 88 HA -0.36 0.07 0.31 -0.51 4.44 3.94 1sljA1 PRO 88 HB2 -0.54 -0.07 -0.19 -0.04 2.28 1.44 1sljA1 PRO 88 HB3 -1.92 0.07 -0.02 -0.04 2.02 0.11 1sljA1 PRO 88 HG2 -0.20 0.08 -0.03 -0.04 2.03 1.84 1sljA1 PRO 88 HG3 -0.36 0.09 -0.10 -0.04 2.03 1.62 1sljA1 PRO 88 HD2 -0.07 0.15 0.21 -0.04 3.68 3.93 1sljA1 PRO 88 HD3 -0.08 0.15 0.00 -0.04 3.65 3.69 1sljA1 ASN 89 H -0.21 0.22 0.01 -0.55 8.53 8.00 1sljA1 ASN 89 HA -0.08 0.18 0.89 -0.75 4.76 5.00 1sljA1 ASN 89 HB2 -0.03 -0.09 0.01 -0.04 2.88 2.72 1sljA1 ASN 89 HB3 -0.04 0.13 0.00 -0.04 2.79 2.84 1sljA1 ASN 89 HD21 -0.08 -0.15 0.12 -0.04 7.03 6.88 1sljA1 ASN 89 HD22 -0.00 0.14 -0.02 -0.04 7.74 7.81 1sljA1 ILE 90 H -0.06 0.25 0.03 -0.55 8.25 7.92 1sljA1 ILE 90 HA -0.05 0.06 0.08 -0.75 4.18 3.52 1sljA1 ILE 90 HB -0.05 0.07 -0.00 -0.04 1.89 1.86 1sljA1 ILE 90 HG12 -0.04 0.03 -0.26 -0.04 1.49 1.18 1sljA1 ILE 90 HG13 -0.03 0.00 -0.05 -0.04 1.21 1.09 1sljA1 ILE 90 HG23 -0.03 -0.00 -0.13 -0.04 0.93 0.72 1sljA1 ILE 90 HD13 -0.09 0.00 -0.25 -0.04 0.88 0.50 1sljA1 LYS 91 H -0.03 0.07 -0.20 -0.55 8.42 7.70 1sljA1 LYS 91 HA -0.01 0.08 0.34 -0.75 4.32 3.97 1sljA1 LYS 91 HB2 -0.00 0.08 0.02 -0.04 1.87 1.93 1sljA1 LYS 91 HB3 -0.00 -0.07 0.09 -0.04 1.79 1.77 1sljA1 LYS 91 HG2 -0.02 -0.18 -0.12 -0.04 1.46 1.09 1sljA1 LYS 91 HG3 -0.01 0.09 -0.08 -0.04 1.46 1.42 1sljA1 LYS 91 HD2 -0.00 0.04 0.03 -0.04 1.69 1.71 1sljA1 LYS 91 HD3 -0.00 -0.08 0.09 -0.04 1.68 1.64 1sljA1 LYS 91 HE2 -0.02 -0.08 0.00 -0.04 2.99 2.85 1sljA1 LYS 91 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.98 1sljA1 ASP 92 H -0.04 0.42 -0.36 -0.55 8.40 7.87 1sljA1 ASP 92 HA -0.03 0.22 0.82 -0.75 4.63 4.88 1sljA1 ASP 92 HB2 -0.01 -0.05 -0.09 -0.04 2.71 2.51 1sljA1 ASP 92 HB3 -0.03 0.00 0.05 -0.04 2.70 2.68 1sljA1 VAL 93 H -0.05 0.31 -0.21 -0.55 8.24 7.75 1sljA1 VAL 93 HA -0.06 0.21 0.86 -0.75 4.13 4.39 1sljA1 VAL 93 HB -0.07 -0.16 -0.21 -0.04 2.12 1.65 1sljA1 VAL 93 HG13 0.16 0.00 -0.35 -0.04 0.97 0.75 1sljA1 VAL 93 HG23 -0.29 0.04 -0.21 -0.04 0.95 0.45 1sljA1 LEU 94 H -0.02 0.44 0.20 -0.55 8.37 8.44 1sljA1 LEU 94 HA -0.03 0.24 0.86 -0.75 4.35 4.67 1sljA1 LEU 94 HB2 -0.04 -0.02 0.01 -0.04 1.64 1.55 1sljA1 LEU 94 HB3 -0.08 -0.05 -0.08 -0.04 1.64 1.40 1sljA1 LEU 94 HG 0.02 -0.06 -0.20 -0.04 1.64 1.36 1sljA1 LEU 94 HD13 -0.16 -0.02 -0.11 -0.04 0.93 0.60 1sljA1 LEU 94 HD23 -0.39 0.05 -0.06 -0.04 0.89 0.45 1sljA1 ARG 95 H -0.04 0.24 0.13 -0.55 8.46 8.23 1sljA1 ARG 95 HA -0.01 0.09 0.53 -0.75 4.34 4.20 1sljA1 ARG 95 HB2 -0.01 0.05 -0.05 -0.04 1.90 1.85 1sljA1 ARG 95 HB3 -0.01 0.12 -0.06 -0.04 1.80 1.81 1sljA1 ARG 95 HG2 -0.02 -0.09 -0.01 -0.04 1.67 1.51 1sljA1 ARG 95 HG3 -0.01 0.02 -0.11 -0.04 1.67 1.53 1sljA1 ARG 95 HD2 -0.02 -0.11 -0.52 -0.04 3.22 2.53 1sljA1 ARG 95 HD3 -0.02 0.05 -0.13 -0.04 3.22 3.09 1sljA1 GLU 96 H 0.00 0.15 0.03 -0.55 8.60 8.23 1sljA1 GLU 96 HA 0.00 0.07 0.32 -0.75 4.29 3.93 1sljA1 GLU 96 HB2 0.01 0.00 0.11 -0.04 2.09 2.17 1sljA1 GLU 96 HB3 0.02 0.09 0.01 -0.04 1.99 2.07 1sljA1 GLU 96 HG2 0.04 -0.13 -0.48 -0.04 2.34 1.73 1sljA1 GLU 96 HG3 0.02 -0.09 -0.16 -0.04 2.34 2.07 1sljA1 GLY 97 H -0.01 0.36 0.35 -0.55 8.43 8.58 1sljA1 GLY 97 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.84 1sljA1 GLY 97 HA3 -0.01 0.21 0.89 -0.51 4.01 4.60 1sljA1 GLN 98 H -0.03 0.45 0.23 -0.55 8.47 8.57 1sljA1 GLN 98 HA -0.03 0.13 0.91 -0.75 4.36 4.63 1sljA1 GLN 98 HB2 -0.03 0.05 0.15 -0.04 2.15 2.27 1sljA1 GLN 98 HB3 -0.08 -0.14 0.24 -0.04 2.02 2.00 1sljA1 GLN 98 HG2 -0.07 0.18 -0.10 -0.04 2.40 2.37 1sljA1 GLN 98 HG3 -0.02 -0.01 0.13 -0.04 2.39 2.45 1sljA1 GLN 98 HE21 -0.02 -0.11 0.11 -0.04 6.97 6.91 1sljA1 GLN 98 HE22 0.01 0.45 0.22 -0.04 7.69 8.33 1sljA1 GLU 99 H -0.03 0.16 0.16 -0.55 8.60 8.35 1sljA1 GLU 99 HA -0.05 0.22 0.48 -0.75 4.29 4.19 1sljA1 GLU 99 HB2 -0.03 0.03 -0.11 -0.04 2.09 1.93 1sljA1 GLU 99 HB3 -0.02 -0.01 -0.10 -0.04 1.99 1.81 1sljA1 GLU 99 HG2 -0.01 -0.01 0.10 -0.04 2.34 2.38 1sljA1 GLU 99 HG3 -0.01 -0.01 -0.16 -0.04 2.34 2.12 1sljA1 VAL 100 H -0.06 0.59 0.33 -0.55 8.24 8.55 1sljA1 VAL 100 HA 0.03 0.13 0.70 -0.75 4.13 4.23 1sljA1 VAL 100 HB -0.00 -0.00 -0.05 -0.04 2.12 2.03 1sljA1 VAL 100 HG13 -0.61 0.01 -0.30 -0.04 0.97 0.04 1sljA1 VAL 100 HG23 -0.09 0.02 -0.20 -0.04 0.95 0.63 1sljA1 ILE 101 H 0.11 0.14 0.08 -0.55 8.25 8.02 1sljA1 ILE 101 HA -0.04 0.40 1.06 -0.75 4.18 4.85 1sljA1 ILE 101 HB 0.01 -0.06 0.06 -0.04 1.89 1.85 1sljA1 ILE 101 HG12 0.04 -0.09 -0.00 -0.04 1.49 1.40 1sljA1 ILE 101 HG13 -0.00 0.07 -0.03 -0.04 1.21 1.20 1sljA1 ILE 101 HG23 -0.04 0.01 -0.09 -0.04 0.93 0.77 1sljA1 ILE 101 HD13 -0.02 0.03 -0.23 -0.04 0.88 0.62 1sljA1 VAL 102 H -0.05 0.81 0.29 -0.55 8.24 8.73 1sljA1 VAL 102 HA 0.02 0.17 0.84 -0.75 4.13 4.41 1sljA1 VAL 102 HB 0.02 -0.05 -0.10 -0.04 2.12 1.96 1sljA1 VAL 102 HG13 0.07 0.07 -0.29 -0.04 0.97 0.77 1sljA1 VAL 102 HG23 -0.10 -0.00 -0.22 -0.04 0.95 0.59 1sljA1 GLN 103 H 0.04 0.20 0.16 -0.55 8.47 8.32 1sljA1 GLN 103 HA 0.06 0.27 0.81 -0.75 4.36 4.74 1sljA1 GLN 103 HB2 -0.04 0.05 -0.18 -0.04 2.15 1.95 1sljA1 GLN 103 HB3 -0.09 0.00 -0.26 -0.04 2.02 1.64 1sljA1 GLN 103 HG2 0.04 -0.07 -0.11 -0.04 2.40 2.22 1sljA1 GLN 103 HG3 0.05 -0.00 -0.35 -0.04 2.39 2.05 1sljA1 GLN 103 HE21 0.08 -0.02 -0.12 -0.04 6.97 6.88 1sljA1 GLN 103 HE22 0.07 -0.02 -0.02 -0.04 7.69 7.68 1sljA1 ILE 104 H 0.20 0.22 0.04 -0.55 8.25 8.17 1sljA1 ILE 104 HA 0.13 0.38 0.56 -0.75 4.18 4.50 1sljA1 ILE 104 HB 0.21 -0.02 0.10 -0.04 1.89 2.15 1sljA1 ILE 104 HG12 0.40 0.01 -0.10 -0.04 1.49 1.76 1sljA1 ILE 104 HG13 0.23 -0.05 -0.08 -0.04 1.21 1.26 1sljA1 ILE 104 HG23 0.12 -0.02 -0.25 -0.04 0.93 0.74 1sljA1 ILE 104 HD13 0.20 -0.03 -0.57 -0.04 0.88 0.45 1sljA1 ASP 105 H 0.08 0.50 0.33 -0.55 8.40 8.76 1sljA1 ASP 105 HA 0.04 0.10 0.63 -0.75 4.63 4.65 1sljA1 ASP 105 HB2 0.04 -0.06 0.06 -0.04 2.71 2.72 1sljA1 ASP 105 HB3 0.04 0.02 0.02 -0.04 2.70 2.74 1sljA1 LYS 106 H 0.07 0.20 0.11 -0.55 8.42 8.24 1sljA1 LYS 106 HA 0.04 0.19 0.98 -0.75 4.32 4.78 1sljA1 LYS 106 HB2 0.06 -0.04 0.09 -0.04 1.87 1.94 1sljA1 LYS 106 HB3 0.05 0.04 0.00 -0.04 1.79 1.84 1sljA1 LYS 106 HG2 0.04 0.02 -0.03 -0.04 1.46 1.44 1sljA1 LYS 106 HG3 0.03 0.07 -0.11 -0.04 1.46 1.41 1sljA1 LYS 106 HD2 0.03 -0.19 -0.22 -0.04 1.69 1.28 1sljA1 LYS 106 HD3 0.05 0.02 -0.05 -0.04 1.68 1.66 1sljA1 LYS 106 HE2 0.02 0.00 -0.06 -0.04 2.99 2.91 1sljA1 LYS 106 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 1sljA1 GLU 107 H 0.05 0.14 0.11 -0.55 8.60 8.35 1sljA1 GLU 107 HA 0.07 0.04 0.34 -0.75 4.29 3.99 1sljA1 GLU 107 HB2 0.04 0.01 0.02 -0.04 2.09 2.12 1sljA1 GLU 107 HB3 0.05 0.03 0.05 -0.04 1.99 2.08 1sljA1 GLU 107 HG2 0.07 0.01 -0.08 -0.04 2.34 2.29 1sljA1 GLU 107 HG3 0.05 0.04 -0.04 -0.04 2.34 2.35 1sljA1 GLU 108 H 0.06 0.09 0.11 -0.55 8.60 8.31 1sljA1 GLU 108 HA 0.05 -0.10 0.58 -0.75 4.29 4.06 1sljA1 GLU 108 HB2 0.05 0.04 0.06 -0.04 2.09 2.19 1sljA1 GLU 108 HB3 0.03 0.07 -0.02 -0.04 1.99 2.03 1sljA1 GLU 108 HG2 0.05 -0.13 -0.12 -0.04 2.34 2.11 1sljA1 GLU 108 HG3 0.03 0.08 -0.03 -0.04 2.34 2.38 1sljA1 ARG 109 H 0.03 -0.22 0.34 -0.55 8.46 8.05 1sljA1 ARG 109 HA 0.02 0.25 0.72 -0.75 4.34 4.57 1sljA1 ARG 109 HB2 0.02 0.05 0.16 -0.04 1.90 2.09 1sljA1 ARG 109 HB3 0.02 0.13 -0.10 -0.04 1.80 1.81 1sljA1 ARG 109 HG2 0.03 0.00 0.12 -0.04 1.67 1.78 1sljA1 ARG 109 HG3 0.02 -0.11 -0.01 -0.04 1.67 1.53 1sljA1 ARG 109 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.19 1sljA1 ARG 109 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 1sljA1 GLY 110 H 0.02 -0.09 0.17 -0.55 8.43 7.98 1sljA1 GLY 110 HA2 0.00 0.06 0.31 -0.51 4.01 3.87 1sljA1 GLY 110 HA3 0.00 0.24 0.58 -0.51 4.01 4.32 1sljA1 ASN 111 H 0.01 -0.30 -0.17 -0.55 8.53 7.53 1sljA1 ASN 111 HA 0.00 0.29 0.93 -0.75 4.76 5.22 1sljA1 ASN 111 HB2 0.01 0.08 -0.20 -0.04 2.88 2.73 1sljA1 ASN 111 HB3 0.01 -0.04 -0.05 -0.04 2.79 2.68 1sljA1 ASN 111 HD21 0.00 0.04 0.00 -0.04 7.03 7.04 1sljA1 ASN 111 HD22 0.00 -0.01 0.01 -0.04 7.74 7.71 1sljA1 LYS 112 H 0.03 -0.34 0.17 -0.55 8.42 7.72 1sljA1 LYS 112 HA 0.03 0.30 0.94 -0.75 4.32 4.83 1sljA1 LYS 112 HB2 0.04 0.02 -0.10 -0.04 1.87 1.79 1sljA1 LYS 112 HB3 0.05 0.03 0.05 -0.04 1.79 1.87 1sljA1 LYS 112 HG2 0.06 -0.02 -0.06 -0.04 1.46 1.40 1sljA1 LYS 112 HG3 0.08 0.03 -0.25 -0.04 1.46 1.28 1sljA1 LYS 112 HD2 0.10 -0.01 -0.02 -0.04 1.69 1.72 1sljA1 LYS 112 HD3 0.08 0.03 0.09 -0.04 1.68 1.83 1sljA1 LYS 112 HE2 0.04 0.03 -0.06 -0.04 2.99 2.96 1sljA1 LYS 112 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.94 1sljA1 GLY 113 H 0.05 -0.17 0.18 -0.55 8.43 7.95 1sljA1 GLY 113 HA2 0.06 -0.09 0.26 -0.51 4.01 3.73 1sljA1 GLY 113 HA3 0.10 0.33 0.51 -0.51 4.01 4.43 1sljA1 ALA 114 H 0.14 0.30 0.07 -0.55 8.40 8.37 1sljA1 ALA 114 HA 0.12 0.13 0.74 -0.75 4.34 4.58 1sljA1 ALA 114 HB3 0.15 0.07 -0.05 -0.04 1.41 1.54 1sljA1 ALA 115 H 0.12 0.70 0.13 -0.55 8.40 8.80 1sljA1 ALA 115 HA 0.14 0.20 0.63 -0.75 4.34 4.57 1sljA1 ALA 115 HB3 0.09 -0.03 0.06 -0.04 1.41 1.48 1sljA1 LEU 116 H 0.06 0.62 0.13 -0.55 8.37 8.63 1sljA1 LEU 116 HA 0.08 0.13 0.46 -0.75 4.35 4.27 1sljA1 LEU 116 HB2 0.01 -0.01 -0.15 -0.04 1.64 1.44 1sljA1 LEU 116 HB3 0.04 0.05 -0.11 -0.04 1.64 1.58 1sljA1 LEU 116 HG 0.10 -0.06 -0.39 -0.04 1.64 1.25 1sljA1 LEU 116 HD13 0.02 0.00 -0.27 -0.04 0.93 0.64 1sljA1 LEU 116 HD23 0.06 -0.01 -0.32 -0.04 0.89 0.57 1sljA1 THR 117 H 0.07 0.50 0.36 -0.55 8.28 8.66 1sljA1 THR 117 HA 0.05 0.21 0.85 -0.75 4.39 4.74 1sljA1 THR 117 HB 0.06 0.03 0.11 -0.04 4.32 4.48 1sljA1 THR 117 HG23 0.09 0.03 -0.07 -0.04 1.22 1.22 1sljA1 THR 118 H 0.08 0.18 0.16 -0.55 8.28 8.15 1sljA1 THR 118 HA 0.05 0.22 0.76 -0.75 4.39 4.67 1sljA1 THR 118 HB -0.02 -0.01 0.22 -0.04 4.32 4.46 1sljA1 THR 118 HG23 0.06 0.00 -0.30 -0.04 1.22 0.94 1sljA1 PHE 119 H 0.18 -0.00 -0.00 -0.55 8.34 7.97 1sljA1 PHE 119 HA -0.02 0.21 0.63 -0.75 4.62 4.69 1sljA1 PHE 119 HB2 -0.00 -0.04 0.14 -0.04 3.15 3.21 1sljA1 PHE 119 HB3 -0.01 -0.02 0.16 -0.04 3.06 3.16 1sljA1 PHE 119 HD2 -0.01 -0.01 0.07 -0.04 7.28 7.29 1sljA1 PHE 119 HE2 -0.01 0.01 0.02 -0.04 7.38 7.36 1sljA1 PHE 119 HZ -0.01 0.00 0.01 -0.04 7.32 7.29 1sljA1 ILE 120 H -0.04 0.55 -0.75 -0.55 8.25 7.46 1sljA1 ILE 120 HA -0.11 0.19 0.77 -0.75 4.18 4.28 1sljA1 ILE 120 HB -0.02 0.09 -0.17 -0.04 1.89 1.75 1sljA1 ILE 120 HG12 -0.00 -0.03 -0.27 -0.04 1.49 1.14 1sljA1 ILE 120 HG13 0.03 -0.02 -0.78 -0.04 1.21 0.40 1sljA1 ILE 120 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.75 1sljA1 ILE 120 HD13 0.04 0.03 -0.14 -0.04 0.88 0.77 1sljA1 SER 121 H -0.08 0.13 0.04 -0.55 8.46 8.00 1sljA1 SER 121 HA -0.10 0.16 0.54 -0.75 4.49 4.34 1sljA1 SER 121 HB2 -0.05 -0.03 0.20 -0.04 3.95 4.03 1sljA1 SER 121 HB3 -0.06 0.04 0.11 -0.04 3.93 3.97 1sljA1 LEU 122 H -0.09 0.64 0.22 -0.55 8.37 8.59 1sljA1 LEU 122 HA -0.06 0.17 0.85 -0.75 4.35 4.55 1sljA1 LEU 122 HB2 -0.11 0.18 0.07 -0.04 1.64 1.73 1sljA1 LEU 122 HB3 -0.20 -0.21 0.11 -0.04 1.64 1.30 1sljA1 LEU 122 HG -0.02 -0.02 -0.34 -0.04 1.64 1.23 1sljA1 LEU 122 HD13 0.02 0.09 0.07 -0.04 0.93 1.06 1sljA1 LEU 122 HD23 0.09 -0.05 0.07 -0.04 0.89 0.95 1sljA1 ALA 123 H -0.13 0.08 0.11 -0.55 8.40 7.91 1sljA1 ALA 123 HA -0.18 -0.03 0.16 -0.75 4.34 3.54 1sljA1 ALA 123 HB3 -0.15 0.07 0.20 -0.04 1.41 1.48 1sljA1 GLY 124 H -0.09 0.08 -0.04 -0.55 8.43 7.83 1sljA1 GLY 124 HA2 -0.06 0.18 0.34 -0.51 4.01 3.95 1sljA1 GLY 124 HA3 -0.05 0.02 0.34 -0.51 4.01 3.81 1sljA1 SER 125 H -0.09 0.63 -0.62 -0.55 8.46 7.83 1sljA1 SER 125 HA -0.06 0.24 0.72 -0.75 4.49 4.64 1sljA1 SER 125 HB2 -0.08 0.05 0.06 -0.04 3.95 3.94 1sljA1 SER 125 HB3 -0.11 0.02 -0.05 -0.04 3.93 3.75