============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 28 1.000 161.916 78.392 9.443 -99.200 -91.000 TYR 60 0.840 166.310 73.298 -5.157 -99.200 -91.000 TYR 65 0.840 177.174 83.676 7.240 -99.200 -91.000 HIS 71 0.900 180.620 76.032 12.067 -99.200 -91.000 HIS 76 0.900 178.424 62.320 6.856 -99.200 -91.000 TYR 94 0.840 168.310 79.450 -0.044 -99.200 -91.000 HIS 95 0.900 171.626 84.364 7.093 -99.200 -91.000 TYR 101 0.840 166.399 69.879 12.477 -99.200 -91.000 TYR 116 0.840 173.319 85.523 16.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iblL1 PRO 5 HA -0.00 -0.07 0.18 -0.51 4.44 4.03 1iblL1 PRO 5 HB2 -0.00 0.02 -0.17 -0.04 2.28 2.09 1iblL1 PRO 5 HB3 -0.00 -0.03 0.00 -0.04 2.02 1.95 1iblL1 PRO 5 HG2 -0.00 0.02 -0.06 -0.04 2.03 1.94 1iblL1 PRO 5 HG3 -0.00 0.02 -0.01 -0.04 2.03 2.00 1iblL1 PRO 5 HD2 -0.00 -0.02 0.01 -0.04 3.68 3.64 1iblL1 PRO 5 HD3 -0.00 0.01 0.01 -0.04 3.65 3.63 1iblL1 THR 6 H -0.00 0.07 0.11 -0.55 8.28 7.91 1iblL1 THR 6 HA -0.00 0.22 0.61 -0.75 4.39 4.47 1iblL1 THR 6 HB -0.00 -0.01 0.15 -0.04 4.32 4.43 1iblL1 THR 6 HG23 -0.00 0.05 0.05 -0.04 1.22 1.27 1iblL1 ILE 7 H -0.00 0.21 0.17 -0.55 8.25 8.08 1iblL1 ILE 7 HA -0.00 0.14 0.38 -0.75 4.18 3.95 1iblL1 ILE 7 HB -0.00 -0.05 0.17 -0.04 1.89 1.97 1iblL1 ILE 7 HG12 -0.00 -0.01 0.12 -0.04 1.49 1.56 1iblL1 ILE 7 HG13 -0.00 0.05 0.06 -0.04 1.21 1.27 1iblL1 ILE 7 HG23 -0.00 0.02 -0.15 -0.04 0.93 0.76 1iblL1 ILE 7 HD13 -0.00 0.02 0.02 -0.04 0.88 0.88 1iblL1 ASN 8 H -0.00 0.09 -0.12 -0.55 8.53 7.95 1iblL1 ASN 8 HA -0.00 0.12 0.34 -0.75 4.76 4.46 1iblL1 ASN 8 HB2 -0.00 -0.00 0.10 -0.04 2.88 2.93 1iblL1 ASN 8 HB3 -0.00 -0.01 -0.01 -0.04 2.79 2.74 1iblL1 ASN 8 HD21 -0.00 0.05 -0.04 -0.04 7.03 7.00 1iblL1 ASN 8 HD22 -0.00 -0.01 -0.11 -0.04 7.74 7.57 1iblL1 GLN 9 H -0.00 0.01 -0.35 -0.55 8.47 7.58 1iblL1 GLN 9 HA -0.00 0.08 0.41 -0.75 4.36 4.09 1iblL1 GLN 9 HB2 -0.00 0.05 0.12 -0.04 2.15 2.28 1iblL1 GLN 9 HB3 -0.00 0.07 0.02 -0.04 2.02 2.07 1iblL1 GLN 9 HG2 -0.00 0.08 0.03 -0.04 2.40 2.46 1iblL1 GLN 9 HG3 -0.00 -0.10 0.06 -0.04 2.39 2.31 1iblL1 GLN 9 HE21 -0.00 0.04 0.02 -0.04 6.97 6.99 1iblL1 GLN 9 HE22 -0.00 0.04 0.01 -0.04 7.69 7.70 1iblL1 LEU 10 H -0.00 0.57 -0.16 -0.55 8.37 8.23 1iblL1 LEU 10 HA -0.00 -0.03 0.37 -0.75 4.35 3.93 1iblL1 LEU 10 HB2 -0.00 0.12 0.15 -0.04 1.64 1.86 1iblL1 LEU 10 HB3 -0.00 -0.04 0.01 -0.04 1.64 1.57 1iblL1 LEU 10 HG -0.00 -0.02 -0.14 -0.04 1.64 1.44 1iblL1 LEU 10 HD13 -0.00 -0.01 -0.17 -0.04 0.93 0.71 1iblL1 LEU 10 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.76 1iblL1 VAL 11 H -0.00 0.50 -0.23 -0.55 8.24 7.96 1iblL1 VAL 11 HA -0.00 0.02 0.40 -0.75 4.13 3.79 1iblL1 VAL 11 HB -0.00 0.11 0.17 -0.04 2.12 2.36 1iblL1 VAL 11 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.85 1iblL1 VAL 11 HG23 -0.00 0.05 -0.02 -0.04 0.95 0.94 1iblL1 ARG 12 H -0.00 0.37 -0.17 -0.55 8.46 8.11 1iblL1 ARG 12 HA -0.00 0.04 0.49 -0.75 4.34 4.12 1iblL1 ARG 12 HB2 -0.00 0.02 0.20 -0.04 1.90 2.07 1iblL1 ARG 12 HB3 -0.00 -0.04 0.01 -0.04 1.80 1.72 1iblL1 ARG 12 HG2 -0.00 -0.03 0.00 -0.04 1.67 1.60 1iblL1 ARG 12 HG3 -0.00 0.15 -0.00 -0.04 1.67 1.77 1iblL1 ARG 12 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.19 1iblL1 ARG 12 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.11 1iblL1 LYS 13 H -0.00 0.55 0.09 -0.55 8.42 8.50 1iblL1 LYS 13 HA -0.00 0.19 1.04 -0.75 4.32 4.79 1iblL1 LYS 13 HB2 -0.00 -0.02 0.04 -0.04 1.87 1.85 1iblL1 LYS 13 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.79 1iblL1 LYS 13 HG2 -0.00 0.07 -0.15 -0.04 1.46 1.33 1iblL1 LYS 13 HG3 -0.00 -0.07 -0.12 -0.04 1.46 1.23 1iblL1 LYS 13 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 1iblL1 LYS 13 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1iblL1 LYS 13 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.87 1iblL1 LYS 13 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1iblL1 GLY 14 H -0.00 0.10 0.17 -0.55 8.43 8.15 1iblL1 GLY 14 HA2 -0.00 -0.03 0.42 -0.51 4.01 3.89 1iblL1 GLY 14 HA3 -0.00 0.08 0.40 -0.51 4.01 3.98 1iblL1 ARG 15 H -0.00 0.07 0.15 -0.55 8.46 8.13 1iblL1 ARG 15 HA -0.00 0.13 0.72 -0.75 4.34 4.43 1iblL1 ARG 15 HB2 -0.00 -0.02 0.03 -0.04 1.90 1.87 1iblL1 ARG 15 HB3 -0.00 0.03 0.01 -0.04 1.80 1.80 1iblL1 ARG 15 HG2 -0.00 -0.08 -0.03 -0.04 1.67 1.52 1iblL1 ARG 15 HG3 -0.00 0.00 -0.01 -0.04 1.67 1.62 1iblL1 ARG 15 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.19 1iblL1 ARG 15 HD3 -0.00 0.05 -0.15 -0.04 3.22 3.08 1iblL1 GLU 16 H -0.00 0.12 0.12 -0.55 8.60 8.30 1iblL1 GLU 16 HA -0.00 0.12 0.70 -0.75 4.29 4.36 1iblL1 GLU 16 HB2 -0.00 0.04 0.05 -0.04 2.09 2.14 1iblL1 GLU 16 HB3 -0.00 -0.06 0.16 -0.04 1.99 2.05 1iblL1 GLU 16 HG2 -0.00 0.16 -0.20 -0.04 2.34 2.26 1iblL1 GLU 16 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1iblL1 LYS 17 H -0.00 0.14 0.14 -0.55 8.42 8.15 1iblL1 LYS 17 HA -0.00 0.03 0.40 -0.75 4.32 3.99 1iblL1 LYS 17 HB2 -0.00 -0.00 0.03 -0.04 1.87 1.85 1iblL1 LYS 17 HB3 -0.00 0.01 0.06 -0.04 1.79 1.82 1iblL1 LYS 17 HG2 -0.00 -0.00 -0.01 -0.04 1.46 1.40 1iblL1 LYS 17 HG3 -0.00 0.05 0.08 -0.04 1.46 1.55 1iblL1 LYS 17 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 1iblL1 LYS 17 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 1iblL1 LYS 17 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1iblL1 LYS 17 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1iblL1 VAL 18 H -0.00 0.08 0.14 -0.55 8.24 7.91 1iblL1 VAL 18 HA -0.00 0.15 0.64 -0.75 4.13 4.16 1iblL1 VAL 18 HB -0.00 -0.04 0.09 -0.04 2.12 2.13 1iblL1 VAL 18 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.72 1iblL1 VAL 18 HG23 -0.00 0.01 0.02 -0.04 0.95 0.93 1iblL1 ARG 19 H -0.00 0.20 0.14 -0.55 8.46 8.25 1iblL1 ARG 19 HA -0.00 0.14 0.83 -0.75 4.34 4.55 1iblL1 ARG 19 HB2 0.00 -0.02 0.14 -0.04 1.90 1.98 1iblL1 ARG 19 HB3 0.00 0.03 -0.03 -0.04 1.80 1.76 1iblL1 ARG 19 HG2 0.00 0.01 -0.09 -0.04 1.67 1.56 1iblL1 ARG 19 HG3 -0.00 0.07 -0.13 -0.04 1.67 1.57 1iblL1 ARG 19 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 1iblL1 ARG 19 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1iblL1 LYS 20 H -0.00 0.16 0.08 -0.55 8.42 8.11 1iblL1 LYS 20 HA -0.01 0.08 0.58 -0.75 4.32 4.22 1iblL1 LYS 20 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.89 1iblL1 LYS 20 HB3 -0.01 0.03 -0.08 -0.04 1.79 1.69 1iblL1 LYS 20 HG2 -0.01 0.01 -0.08 -0.04 1.46 1.35 1iblL1 LYS 20 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.38 1iblL1 LYS 20 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 1iblL1 LYS 20 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.59 1iblL1 LYS 20 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1iblL1 LYS 20 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1iblL1 LYS 21 H -0.01 0.16 0.16 -0.55 8.42 8.18 1iblL1 LYS 21 HA 0.00 0.11 0.79 -0.75 4.32 4.47 1iblL1 LYS 21 HB2 -0.00 -0.03 0.14 -0.04 1.87 1.94 1iblL1 LYS 21 HB3 0.00 0.07 -0.04 -0.04 1.79 1.78 1iblL1 LYS 21 HG2 0.00 0.01 -0.03 -0.04 1.46 1.40 1iblL1 LYS 21 HG3 0.00 0.07 -0.06 -0.04 1.46 1.43 1iblL1 LYS 21 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1iblL1 LYS 21 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1iblL1 LYS 21 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1iblL1 LYS 21 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1iblL1 SER 22 H 0.00 0.14 0.12 -0.55 8.46 8.17 1iblL1 SER 22 HA -0.02 0.10 0.41 -0.75 4.49 4.23 1iblL1 SER 22 HB2 -0.01 0.08 0.04 -0.04 3.95 4.03 1iblL1 SER 22 HB3 0.00 0.02 0.06 -0.04 3.93 3.98 1iblL1 LYS 23 H -0.04 0.19 0.11 -0.55 8.42 8.13 1iblL1 LYS 23 HA -0.03 0.21 0.78 -0.75 4.32 4.52 1iblL1 LYS 23 HB2 -0.08 0.00 0.14 -0.04 1.87 1.88 1iblL1 LYS 23 HB3 -0.06 -0.00 0.16 -0.04 1.79 1.85 1iblL1 LYS 23 HG2 -0.03 0.11 -0.07 -0.04 1.46 1.43 1iblL1 LYS 23 HG3 -0.04 -0.02 0.07 -0.04 1.46 1.43 1iblL1 LYS 23 HD2 -0.05 -0.03 0.04 -0.04 1.69 1.60 1iblL1 LYS 23 HD3 -0.04 -0.00 0.02 -0.04 1.68 1.62 1iblL1 LYS 23 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.91 1iblL1 LYS 23 HE3 -0.03 0.03 0.01 -0.04 2.99 2.96 1iblL1 VAL 24 H -0.02 0.01 -0.48 -0.55 8.24 7.21 1iblL1 VAL 24 HA -0.11 0.19 0.59 -0.75 4.13 4.05 1iblL1 VAL 24 HB -0.05 -0.08 -0.08 -0.04 2.12 1.87 1iblL1 VAL 24 HG13 0.07 0.01 0.07 -0.04 0.97 1.08 1iblL1 VAL 24 HG23 -0.23 0.09 -0.09 -0.04 0.95 0.67 1iblL1 PRO 25 HA -0.02 0.08 0.66 -0.51 4.44 4.65 1iblL1 PRO 25 HB2 -0.11 0.07 0.15 -0.04 2.28 2.35 1iblL1 PRO 25 HB3 -0.04 0.04 0.15 -0.04 2.02 2.12 1iblL1 PRO 25 HG2 0.08 0.10 0.01 -0.04 2.03 2.17 1iblL1 PRO 25 HG3 0.03 0.01 -0.07 -0.04 2.03 1.96 1iblL1 PRO 25 HD2 0.13 0.15 -0.03 -0.04 3.68 3.89 1iblL1 PRO 25 HD3 0.04 0.05 -0.22 -0.04 3.65 3.47 1iblL1 ALA 26 H 0.10 1.01 -0.31 -0.55 8.40 8.65 1iblL1 ALA 26 HA -0.20 -0.05 0.21 -0.75 4.34 3.56 1iblL1 ALA 26 HB3 0.09 0.02 -0.16 -0.04 1.41 1.32 1iblL1 LEU 27 H -0.11 -0.49 -1.40 -0.55 8.37 5.83 1iblL1 LEU 27 HA -0.06 -0.08 0.25 -0.75 4.35 3.71 1iblL1 LEU 27 HB2 -0.21 0.11 -0.11 -0.04 1.64 1.38 1iblL1 LEU 27 HB3 -0.10 0.13 -0.15 -0.04 1.64 1.47 1iblL1 LEU 27 HG 0.01 0.02 -0.14 -0.04 1.64 1.48 1iblL1 LEU 27 HD13 0.04 -0.12 0.09 -0.04 0.93 0.90 1iblL1 LEU 27 HD23 0.11 0.00 -0.01 -0.04 0.89 0.96 1iblL1 LYS 28 H -0.00 0.15 0.10 -0.55 8.42 8.11 1iblL1 LYS 28 HA 0.00 0.04 0.33 -0.75 4.32 3.94 1iblL1 LYS 28 HB2 0.01 -0.02 -0.17 -0.04 1.87 1.65 1iblL1 LYS 28 HB3 0.00 0.33 0.10 -0.04 1.79 2.18 1iblL1 LYS 28 HG2 0.01 -0.04 0.21 -0.04 1.46 1.59 1iblL1 LYS 28 HG3 0.01 -0.01 0.11 -0.04 1.46 1.53 1iblL1 LYS 28 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 1iblL1 LYS 28 HD3 0.02 0.07 0.04 -0.04 1.68 1.77 1iblL1 LYS 28 HE2 0.02 -0.01 0.06 -0.04 2.99 3.02 1iblL1 LYS 28 HE3 0.02 -0.01 0.04 -0.04 2.99 2.99 1iblL1 GLY 29 H -0.02 -0.11 -0.88 -0.55 8.43 6.88 1iblL1 GLY 29 HA2 -0.02 -0.02 0.18 -0.51 4.01 3.64 1iblL1 GLY 29 HA3 -0.02 -0.01 0.21 -0.51 4.01 3.67 1iblL1 ALA 30 H -0.01 0.25 -1.80 -0.55 8.40 6.29 1iblL1 ALA 30 HA -0.02 -0.03 0.34 -0.75 4.34 3.87 1iblL1 ALA 30 HB3 0.02 0.01 0.05 -0.04 1.41 1.44 1iblL1 PRO 31 HA -0.37 0.08 0.47 -0.51 4.44 4.11 1iblL1 PRO 31 HB2 -0.32 0.00 0.02 -0.04 2.28 1.94 1iblL1 PRO 31 HB3 -0.39 -0.01 0.13 -0.04 2.02 1.72 1iblL1 PRO 31 HG2 0.04 -0.00 0.10 -0.04 2.03 2.12 1iblL1 PRO 31 HG3 -0.07 0.02 0.12 -0.04 2.03 2.06 1iblL1 PRO 31 HD2 0.05 0.08 0.19 -0.04 3.68 3.96 1iblL1 PRO 31 HD3 -0.01 0.07 0.24 -0.04 3.65 3.91 1iblL1 PHE 32 H 0.06 0.12 -0.26 -0.55 8.34 7.71 1iblL1 PHE 32 HA 0.02 0.20 0.65 -0.75 4.62 4.73 1iblL1 PHE 32 HB2 0.00 -0.15 -0.15 -0.04 3.15 2.81 1iblL1 PHE 32 HB3 0.00 0.28 0.18 -0.04 3.06 3.48 1iblL1 PHE 32 HD2 -0.00 -0.01 -0.04 -0.04 7.28 7.18 1iblL1 PHE 32 HE2 -0.02 -0.05 -0.03 -0.04 7.38 7.23 1iblL1 PHE 32 HZ -0.03 -0.04 -0.03 -0.04 7.32 7.18 1iblL1 ARG 33 H 0.17 0.48 0.28 -0.55 8.46 8.84 1iblL1 ARG 33 HA 0.08 0.12 0.77 -0.75 4.34 4.56 1iblL1 ARG 33 HB2 0.00 0.36 -0.08 -0.04 1.90 2.15 1iblL1 ARG 33 HB3 -0.02 -0.11 0.01 -0.04 1.80 1.65 1iblL1 ARG 33 HG2 -0.02 -0.16 -0.01 -0.04 1.67 1.43 1iblL1 ARG 33 HG3 0.03 -0.07 0.18 -0.04 1.67 1.78 1iblL1 ARG 33 HD2 -0.02 0.20 -0.00 -0.04 3.22 3.35 1iblL1 ARG 33 HD3 0.02 -0.16 -0.04 -0.04 3.22 3.00 1iblL1 ARG 34 H 0.07 0.15 0.22 -0.55 8.46 8.35 1iblL1 ARG 34 HA 0.12 0.19 1.25 -0.75 4.34 5.14 1iblL1 ARG 34 HB2 0.32 0.10 0.13 -0.04 1.90 2.41 1iblL1 ARG 34 HB3 0.20 -0.03 0.04 -0.04 1.80 1.97 1iblL1 ARG 34 HG2 0.05 -0.06 0.05 -0.04 1.67 1.68 1iblL1 ARG 34 HG3 0.02 0.06 -0.24 -0.04 1.67 1.46 1iblL1 ARG 34 HD2 -0.16 0.01 -0.04 -0.04 3.22 2.98 1iblL1 ARG 34 HD3 0.10 -0.01 -0.02 -0.04 3.22 3.26 1iblL1 GLY 35 H 0.09 0.66 0.38 -0.55 8.43 9.01 1iblL1 GLY 35 HA2 0.02 0.16 0.54 -0.51 4.01 4.22 1iblL1 GLY 35 HA3 0.02 -0.02 0.12 -0.51 4.01 3.63 1iblL1 VAL 36 H 0.02 0.41 0.21 -0.55 8.24 8.33 1iblL1 VAL 36 HA 0.02 0.22 1.05 -0.75 4.13 4.67 1iblL1 VAL 36 HB 0.02 0.00 0.05 -0.04 2.12 2.16 1iblL1 VAL 36 HG13 0.05 0.09 -0.23 -0.04 0.97 0.84 1iblL1 VAL 36 HG23 0.01 -0.02 -0.16 -0.04 0.95 0.73 1iblL1 CYS 37 H 0.01 0.56 0.09 -0.55 8.50 8.62 1iblL1 CYS 37 HA -0.01 0.06 0.55 -0.75 4.58 4.43 1iblL1 CYS 37 HB2 -0.01 0.07 0.00 -0.04 2.97 2.99 1iblL1 CYS 37 HB3 -0.02 0.03 -0.08 -0.04 2.97 2.86 1iblL1 THR 38 H -0.02 0.41 0.46 -0.55 8.28 8.58 1iblL1 THR 38 HA -0.08 0.25 0.93 -0.75 4.39 4.73 1iblL1 THR 38 HB -0.02 -0.02 0.11 -0.04 4.32 4.34 1iblL1 THR 38 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.12 1iblL1 VAL 39 H -0.02 0.15 0.37 -0.55 8.24 8.19 1iblL1 VAL 39 HA -0.03 0.20 0.75 -0.75 4.13 4.29 1iblL1 VAL 39 HB -0.01 -0.10 0.01 -0.04 2.12 1.99 1iblL1 VAL 39 HG13 -0.00 -0.01 0.05 -0.04 0.97 0.97 1iblL1 VAL 39 HG23 -0.01 0.03 -0.20 -0.04 0.95 0.72 1iblL1 VAL 40 H -0.00 0.18 -0.01 -0.55 8.24 7.86 1iblL1 VAL 40 HA 0.00 0.28 0.84 -0.75 4.13 4.50 1iblL1 VAL 40 HB 0.04 -0.06 0.10 -0.04 2.12 2.16 1iblL1 VAL 40 HG13 0.16 0.05 0.09 -0.04 0.97 1.22 1iblL1 VAL 40 HG23 0.02 -0.02 -0.53 -0.04 0.95 0.38 1iblL1 ARG 41 H 0.01 0.02 -0.04 -0.55 8.46 7.89 1iblL1 ARG 41 HA 0.01 0.04 0.48 -0.75 4.34 4.13 1iblL1 ARG 41 HB2 0.01 -0.11 0.08 -0.04 1.90 1.84 1iblL1 ARG 41 HB3 0.01 0.03 -0.05 -0.04 1.80 1.75 1iblL1 ARG 41 HG2 0.02 0.29 0.32 -0.04 1.67 2.25 1iblL1 ARG 41 HG3 0.01 -0.07 0.13 -0.04 1.67 1.70 1iblL1 ARG 41 HD2 0.02 0.05 0.01 -0.04 3.22 3.26 1iblL1 ARG 41 HD3 0.01 -0.03 0.06 -0.04 3.22 3.22 1iblL1 THR 42 H 0.02 0.13 0.24 -0.55 8.28 8.12 1iblL1 THR 42 HA 0.02 0.26 0.68 -0.75 4.39 4.59 1iblL1 THR 42 HB 0.02 -0.01 0.01 -0.04 4.32 4.30 1iblL1 THR 42 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.04 1iblL1 VAL 43 H 0.04 0.27 0.09 -0.55 8.24 8.09 1iblL1 VAL 43 HA 0.03 0.04 0.63 -0.75 4.13 4.07 1iblL1 VAL 43 HB 0.05 0.02 -0.32 -0.04 2.12 1.83 1iblL1 VAL 43 HG13 0.04 -0.04 -0.30 -0.04 0.97 0.63 1iblL1 VAL 43 HG23 0.03 0.05 -0.13 -0.04 0.95 0.85 1iblL1 THR 44 H 0.02 0.11 0.16 -0.55 8.28 8.02 1iblL1 THR 44 HA 0.02 0.29 0.74 -0.75 4.39 4.69 1iblL1 THR 44 HB 0.01 0.13 0.14 -0.04 4.32 4.57 1iblL1 THR 44 HG23 0.01 -0.02 0.07 -0.04 1.22 1.24 1iblL1 PRO 45 HA 0.01 0.08 0.34 -0.51 4.44 4.35 1iblL1 PRO 45 HB2 0.01 0.36 -0.39 -0.04 2.28 2.22 1iblL1 PRO 45 HB3 0.01 -0.09 -0.06 -0.04 2.02 1.83 1iblL1 PRO 45 HG2 0.02 -0.13 -0.47 -0.04 2.03 1.41 1iblL1 PRO 45 HG3 0.03 -0.00 -0.20 -0.04 2.03 1.82 1iblL1 PRO 45 HD2 0.02 0.10 0.24 -0.04 3.68 3.99 1iblL1 PRO 45 HD3 0.02 0.48 0.30 -0.04 3.65 4.41 1iblL1 LYS 46 H -0.00 0.06 0.16 -0.55 8.42 8.09 1iblL1 LYS 46 HA 0.00 0.27 0.97 -0.75 4.32 4.82 1iblL1 LYS 46 HB2 0.00 -0.07 0.24 -0.04 1.87 1.99 1iblL1 LYS 46 HB3 0.00 0.14 0.12 -0.04 1.79 2.01 1iblL1 LYS 46 HG2 -0.01 0.18 0.14 -0.04 1.46 1.74 1iblL1 LYS 46 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.39 1iblL1 LYS 46 HD2 -0.00 -0.19 0.19 -0.04 1.69 1.65 1iblL1 LYS 46 HD3 -0.00 0.04 0.09 -0.04 1.68 1.77 1iblL1 LYS 46 HE2 -0.01 0.19 0.09 -0.04 2.99 3.22 1iblL1 LYS 46 HE3 -0.01 -0.05 0.06 -0.04 2.99 2.95 1iblL1 LYS 47 H -0.00 0.10 0.15 -0.55 8.42 8.12 1iblL1 LYS 47 HA -0.00 0.01 0.40 -0.75 4.32 3.98 1iblL1 LYS 47 HB2 -0.00 -0.02 0.16 -0.04 1.87 1.96 1iblL1 LYS 47 HB3 -0.00 0.01 0.12 -0.04 1.79 1.88 1iblL1 LYS 47 HG2 -0.00 0.03 -0.05 -0.04 1.46 1.40 1iblL1 LYS 47 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.46 1iblL1 LYS 47 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.68 1iblL1 LYS 47 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 1iblL1 LYS 47 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1iblL1 LYS 47 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1iblL1 PRO 48 HA 0.00 0.26 1.01 -0.51 4.44 5.20 1iblL1 PRO 48 HB2 0.00 -0.01 0.12 -0.04 2.28 2.36 1iblL1 PRO 48 HB3 0.00 0.00 -0.08 -0.04 2.02 1.91 1iblL1 PRO 48 HG2 0.00 0.01 -0.12 -0.04 2.03 1.88 1iblL1 PRO 48 HG3 -0.00 -0.01 -0.01 -0.04 2.03 1.97 1iblL1 PRO 48 HD2 -0.00 0.02 0.08 -0.04 3.68 3.74 1iblL1 PRO 48 HD3 -0.00 0.02 0.12 -0.04 3.65 3.75 1iblL1 ASN 49 H 0.00 0.25 0.07 -0.55 8.53 8.30 1iblL1 ASN 49 HA 0.01 0.14 0.83 -0.75 4.76 4.98 1iblL1 ASN 49 HB2 0.00 -0.06 0.05 -0.04 2.88 2.83 1iblL1 ASN 49 HB3 0.01 -0.01 0.01 -0.04 2.79 2.76 1iblL1 ASN 49 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.95 1iblL1 ASN 49 HD22 -0.00 -0.05 -0.03 -0.04 7.74 7.61 1iblL1 SER 50 H 0.01 0.20 0.18 -0.55 8.46 8.30 1iblL1 SER 50 HA 0.01 0.20 0.81 -0.75 4.49 4.76 1iblL1 SER 50 HB2 0.01 0.09 -0.16 -0.04 3.95 3.84 1iblL1 SER 50 HB3 0.01 -0.05 0.06 -0.04 3.93 3.91 1iblL1 ALA 51 H 0.02 0.35 0.26 -0.55 8.40 8.48 1iblL1 ALA 51 HA 0.02 0.04 0.32 -0.75 4.34 3.97 1iblL1 ALA 51 HB3 0.03 0.06 0.12 -0.04 1.41 1.59 1iblL1 LEU 52 H 0.03 0.18 0.05 -0.55 8.37 8.09 1iblL1 LEU 52 HA 0.03 0.31 0.93 -0.75 4.35 4.87 1iblL1 LEU 52 HB2 0.02 -0.01 0.18 -0.04 1.64 1.79 1iblL1 LEU 52 HB3 0.02 -0.01 0.07 -0.04 1.64 1.69 1iblL1 LEU 52 HG 0.02 -0.06 -0.23 -0.04 1.64 1.33 1iblL1 LEU 52 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 1iblL1 LEU 52 HD23 0.02 0.13 -0.09 -0.04 0.89 0.91 1iblL1 ARG 53 H 0.06 0.64 0.12 -0.55 8.46 8.73 1iblL1 ARG 53 HA 0.10 0.06 0.53 -0.75 4.34 4.27 1iblL1 ARG 53 HB2 0.11 0.11 -0.03 -0.04 1.90 2.05 1iblL1 ARG 53 HB3 0.25 0.05 -0.17 -0.04 1.80 1.88 1iblL1 ARG 53 HG2 0.52 0.01 -0.03 -0.04 1.67 2.13 1iblL1 ARG 53 HG3 0.21 0.00 -0.01 -0.04 1.67 1.83 1iblL1 ARG 53 HD2 0.06 0.06 -0.18 -0.04 3.22 3.12 1iblL1 ARG 53 HD3 0.01 -0.07 -0.12 -0.04 3.22 3.00 1iblL1 LYS 54 H -0.08 0.15 0.23 -0.55 8.42 8.17 1iblL1 LYS 54 HA -0.03 0.20 0.76 -0.75 4.32 4.50 1iblL1 LYS 54 HB2 -0.27 0.09 0.22 -0.04 1.87 1.87 1iblL1 LYS 54 HB3 -0.28 -0.02 0.01 -0.04 1.79 1.46 1iblL1 LYS 54 HG2 0.16 -0.02 0.06 -0.04 1.46 1.63 1iblL1 LYS 54 HG3 0.16 0.03 0.06 -0.04 1.46 1.67 1iblL1 LYS 54 HD2 0.01 -0.14 -0.15 -0.04 1.69 1.37 1iblL1 LYS 54 HD3 0.01 0.04 0.14 -0.04 1.68 1.83 1iblL1 LYS 54 HE2 0.05 -0.04 0.06 -0.04 2.99 3.02 1iblL1 LYS 54 HE3 0.05 -0.04 0.00 -0.04 2.99 2.96 1iblL1 VAL 55 H -0.06 0.59 0.17 -0.55 8.24 8.40 1iblL1 VAL 55 HA -0.09 0.14 0.77 -0.75 4.13 4.19 1iblL1 VAL 55 HB 0.02 0.03 -0.42 -0.04 2.12 1.71 1iblL1 VAL 55 HG13 0.02 -0.04 -0.40 -0.04 0.97 0.51 1iblL1 VAL 55 HG23 0.12 0.02 -0.34 -0.04 0.95 0.71 1iblL1 ALA 56 H -0.02 0.82 0.26 -0.55 8.40 8.92 1iblL1 ALA 56 HA -0.02 0.17 0.89 -0.75 4.34 4.63 1iblL1 ALA 56 HB3 -0.04 0.00 -0.08 -0.04 1.41 1.25 1iblL1 LYS 57 H -0.01 0.26 0.11 -0.55 8.42 8.23 1iblL1 LYS 57 HA 0.01 0.14 0.56 -0.75 4.32 4.28 1iblL1 LYS 57 HB2 -0.00 -0.17 0.20 -0.04 1.87 1.86 1iblL1 LYS 57 HB3 0.01 0.08 -0.06 -0.04 1.79 1.78 1iblL1 LYS 57 HG2 0.01 -0.06 -0.15 -0.04 1.46 1.21 1iblL1 LYS 57 HG3 0.01 0.02 -0.06 -0.04 1.46 1.38 1iblL1 LYS 57 HD2 0.02 0.04 -0.11 -0.04 1.69 1.60 1iblL1 LYS 57 HD3 0.02 0.01 -0.14 -0.04 1.68 1.53 1iblL1 LYS 57 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 1iblL1 LYS 57 HE3 0.02 0.04 -0.06 -0.04 2.99 2.95 1iblL1 VAL 58 H 0.01 0.97 0.25 -0.55 8.24 8.92 1iblL1 VAL 58 HA 0.00 0.29 0.93 -0.75 4.13 4.60 1iblL1 VAL 58 HB -0.01 -0.03 -0.06 -0.04 2.12 1.98 1iblL1 VAL 58 HG13 0.01 -0.01 -0.46 -0.04 0.97 0.47 1iblL1 VAL 58 HG23 0.01 0.02 -0.30 -0.04 0.95 0.64 1iblL1 ARG 59 H 0.01 0.70 0.27 -0.55 8.46 8.89 1iblL1 ARG 59 HA 0.02 0.22 1.01 -0.75 4.34 4.84 1iblL1 ARG 59 HB2 0.01 -0.03 0.08 -0.04 1.90 1.93 1iblL1 ARG 59 HB3 0.01 -0.04 0.27 -0.04 1.80 2.01 1iblL1 ARG 59 HG2 0.02 0.06 -0.09 -0.04 1.67 1.61 1iblL1 ARG 59 HG3 0.01 0.02 -0.02 -0.04 1.67 1.65 1iblL1 ARG 59 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 1iblL1 ARG 59 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1iblL1 LEU 60 H 0.05 0.32 0.06 -0.55 8.37 8.25 1iblL1 LEU 60 HA 0.02 0.13 0.40 -0.75 4.35 4.15 1iblL1 LEU 60 HB2 0.09 -0.07 -0.04 -0.04 1.64 1.58 1iblL1 LEU 60 HB3 0.01 -0.21 -0.02 -0.04 1.64 1.39 1iblL1 LEU 60 HG -0.16 0.07 -0.14 -0.04 1.64 1.37 1iblL1 LEU 60 HD13 -0.04 -0.01 -0.33 -0.04 0.93 0.50 1iblL1 LEU 60 HD23 -0.06 -0.03 -0.25 -0.04 0.89 0.52 1iblL1 THR 61 H 0.03 0.50 0.34 -0.55 8.28 8.60 1iblL1 THR 61 HA 0.03 0.12 0.58 -0.75 4.39 4.36 1iblL1 THR 61 HB 0.03 -0.01 0.16 -0.04 4.32 4.46 1iblL1 THR 61 HG23 0.02 0.17 0.08 -0.04 1.22 1.45 1iblL1 SER 62 H 0.05 0.03 -0.28 -0.55 8.46 7.71 1iblL1 SER 62 HA 0.07 0.16 0.60 -0.75 4.49 4.57 1iblL1 SER 62 HB2 0.08 -0.01 0.07 -0.04 3.95 4.04 1iblL1 SER 62 HB3 0.02 0.07 -0.00 -0.04 3.93 3.97 1iblL1 GLY 63 H 0.07 0.25 -0.97 -0.55 8.43 7.23 1iblL1 GLY 63 HA2 0.03 0.08 0.23 -0.51 4.01 3.83 1iblL1 GLY 63 HA3 0.03 -0.00 0.28 -0.51 4.01 3.81 1iblL1 TYR 64 H 0.15 0.14 -0.21 -0.55 8.29 7.82 1iblL1 TYR 64 HA -0.02 0.24 0.86 -0.75 4.56 4.89 1iblL1 TYR 64 HB2 -0.05 -0.11 -0.18 -0.04 3.06 2.68 1iblL1 TYR 64 HB3 -0.07 -0.06 -0.11 -0.04 2.98 2.70 1iblL1 TYR 64 HD2 -0.02 0.25 -0.18 -0.04 7.15 7.16 1iblL1 TYR 64 HE2 0.01 -0.05 -0.01 -0.04 6.85 6.76 1iblL1 GLU 65 H 0.10 0.24 0.00 -0.55 8.60 8.39 1iblL1 GLU 65 HA 0.03 0.25 0.87 -0.75 4.29 4.70 1iblL1 GLU 65 HB2 0.01 -0.01 0.17 -0.04 2.09 2.21 1iblL1 GLU 65 HB3 0.01 0.00 -0.02 -0.04 1.99 1.95 1iblL1 GLU 65 HG2 -0.01 0.01 -0.09 -0.04 2.34 2.21 1iblL1 GLU 65 HG3 0.01 0.07 -0.17 -0.04 2.34 2.21 1iblL1 VAL 66 H 0.01 0.53 0.20 -0.55 8.24 8.43 1iblL1 VAL 66 HA 0.05 0.25 1.12 -0.75 4.13 4.80 1iblL1 VAL 66 HB 0.01 0.00 0.04 -0.04 2.12 2.13 1iblL1 VAL 66 HG13 0.03 0.00 -0.23 -0.04 0.97 0.73 1iblL1 VAL 66 HG23 -0.33 -0.00 -0.26 -0.04 0.95 0.32 1iblL1 THR 67 H 0.08 0.20 0.20 -0.55 8.28 8.22 1iblL1 THR 67 HA 0.04 0.24 0.84 -0.75 4.39 4.75 1iblL1 THR 67 HB 0.09 0.12 0.27 -0.04 4.32 4.76 1iblL1 THR 67 HG23 0.05 -0.01 -0.24 -0.04 1.22 0.98 1iblL1 ALA 68 H 0.04 0.74 0.41 -0.55 8.40 9.04 1iblL1 ALA 68 HA 0.15 0.20 0.97 -0.75 4.34 4.90 1iblL1 ALA 68 HB3 0.06 -0.03 -0.20 -0.04 1.41 1.21 1iblL1 TYR 69 H 0.10 0.58 0.36 -0.55 8.29 8.78 1iblL1 TYR 69 HA -0.09 0.18 0.64 -0.75 4.56 4.53 1iblL1 TYR 69 HB2 -0.23 0.02 0.07 -0.04 3.06 2.87 1iblL1 TYR 69 HB3 -0.56 -0.07 0.07 -0.04 2.98 2.39 1iblL1 TYR 69 HD2 -0.22 -0.02 -0.12 -0.04 7.15 6.75 1iblL1 TYR 69 HE2 -0.00 -0.09 -0.07 -0.04 6.85 6.64 1iblL1 ILE 70 H -1.34 0.42 0.08 -0.55 8.25 6.85 1iblL1 ILE 70 HA -0.21 0.17 0.90 -0.75 4.18 4.28 1iblL1 ILE 70 HB -0.51 -0.02 0.05 -0.04 1.89 1.37 1iblL1 ILE 70 HG12 -0.27 0.05 -0.32 -0.04 1.49 0.92 1iblL1 ILE 70 HG13 -0.33 -0.03 -0.55 -0.04 1.21 0.26 1iblL1 ILE 70 HG23 -0.37 0.01 -0.15 -0.04 0.93 0.38 1iblL1 ILE 70 HD13 -0.65 -0.02 -0.22 -0.04 0.88 -0.05 1iblL1 PRO 71 HA 0.26 0.05 0.54 -0.51 4.44 4.78 1iblL1 PRO 71 HB2 0.40 -0.01 0.02 -0.04 2.28 2.65 1iblL1 PRO 71 HB3 0.45 0.00 0.07 -0.04 2.02 2.49 1iblL1 PRO 71 HG2 0.18 -0.01 0.10 -0.04 2.03 2.26 1iblL1 PRO 71 HG3 0.19 0.05 0.10 -0.04 2.03 2.33 1iblL1 PRO 71 HD2 0.01 0.16 0.24 -0.04 3.68 4.04 1iblL1 PRO 71 HD3 0.12 0.00 -0.02 -0.04 3.65 3.70 1iblL1 GLY 72 H 0.25 0.04 0.13 -0.55 8.43 8.31 1iblL1 GLY 72 HA2 -0.26 -0.05 0.34 -0.51 4.01 3.53 1iblL1 GLY 72 HA3 -0.00 0.18 0.69 -0.51 4.01 4.37 1iblL1 GLU 73 H -0.13 0.07 0.12 -0.55 8.60 8.12 1iblL1 GLU 73 HA -0.02 0.04 0.41 -0.75 4.29 3.97 1iblL1 GLU 73 HB2 -0.05 -0.05 0.24 -0.04 2.09 2.19 1iblL1 GLU 73 HB3 -0.03 0.03 0.09 -0.04 1.99 2.03 1iblL1 GLU 73 HG2 -0.11 -0.06 0.10 -0.04 2.34 2.22 1iblL1 GLU 73 HG3 -0.06 0.06 0.05 -0.04 2.34 2.35 1iblL1 GLY 74 H -0.01 0.08 0.12 -0.55 8.43 8.08 1iblL1 GLY 74 HA2 0.05 0.26 0.96 -0.51 4.01 4.78 1iblL1 GLY 74 HA3 -0.01 0.00 0.29 -0.51 4.01 3.78 1iblL1 HIS 75 H -0.13 0.11 0.08 -0.55 8.41 7.93 1iblL1 HIS 75 HA -0.01 0.28 0.93 -0.75 4.63 5.08 1iblL1 HIS 75 HB2 -0.01 -0.22 0.16 -0.04 3.26 3.15 1iblL1 HIS 75 HB3 -0.03 0.15 -0.14 -0.04 3.20 3.14 1iblL1 HIS 75 HD2 -0.05 0.04 -0.03 -0.04 6.97 6.89 1iblL1 HIS 75 HE1 -0.03 0.13 0.03 -0.04 7.75 7.84 1iblL1 ASN 76 H 0.23 0.13 0.06 -0.55 8.53 8.41 1iblL1 ASN 76 HA -0.07 0.11 0.45 -0.75 4.76 4.49 1iblL1 ASN 76 HB2 0.01 -0.00 0.19 -0.04 2.88 3.03 1iblL1 ASN 76 HB3 -0.00 0.12 -0.12 -0.04 2.79 2.75 1iblL1 ASN 76 HD21 0.04 0.13 0.13 -0.04 7.03 7.28 1iblL1 ASN 76 HD22 0.03 -0.04 0.13 -0.04 7.74 7.82 1iblL1 LEU 77 H 0.46 0.15 0.11 -0.55 8.37 8.55 1iblL1 LEU 77 HA 0.09 0.19 0.95 -0.75 4.35 4.83 1iblL1 LEU 77 HB2 0.18 0.03 0.06 -0.04 1.64 1.87 1iblL1 LEU 77 HB3 0.06 0.05 -0.02 -0.04 1.64 1.69 1iblL1 LEU 77 HG 0.15 -0.20 -0.05 -0.04 1.64 1.49 1iblL1 LEU 77 HD13 -0.11 0.03 -0.12 -0.04 0.93 0.69 1iblL1 LEU 77 HD23 0.06 0.05 -0.24 -0.04 0.89 0.73 1iblL1 GLN 78 H 0.05 0.13 0.22 -0.55 8.47 8.32 1iblL1 GLN 78 HA 0.02 0.28 0.86 -0.75 4.36 4.77 1iblL1 GLN 78 HB2 0.04 -0.05 -0.02 -0.04 2.15 2.08 1iblL1 GLN 78 HB3 0.02 -0.04 0.11 -0.04 2.02 2.06 1iblL1 GLN 78 HG2 0.01 0.13 -0.26 -0.04 2.40 2.24 1iblL1 GLN 78 HG3 0.03 0.02 -0.43 -0.04 2.39 1.97 1iblL1 GLN 78 HE21 0.02 0.01 -0.04 -0.04 6.97 6.91 1iblL1 GLN 78 HE22 0.02 0.05 -0.07 -0.04 7.69 7.65 1iblL1 GLU 79 H -0.04 0.18 0.06 -0.55 8.60 8.26 1iblL1 GLU 79 HA -0.13 0.04 -0.07 -0.75 4.29 3.37 1iblL1 GLU 79 HB2 -0.18 -0.05 0.02 -0.04 2.09 1.84 1iblL1 GLU 79 HB3 -0.43 0.10 0.05 -0.04 1.99 1.66 1iblL1 GLU 79 HG2 -0.09 0.09 0.02 -0.04 2.34 2.32 1iblL1 GLU 79 HG3 -0.05 -0.07 0.07 -0.04 2.34 2.24 1iblL1 HIS 80 H 0.02 -0.11 -0.74 -0.55 8.41 7.03 1iblL1 HIS 80 HA 0.00 0.39 0.94 -0.75 4.63 5.20 1iblL1 HIS 80 HB2 0.00 -0.06 -0.02 -0.04 3.26 3.14 1iblL1 HIS 80 HB3 -0.00 -0.01 0.16 -0.04 3.20 3.31 1iblL1 HIS 80 HD2 0.00 -0.06 -0.13 -0.04 6.97 6.74 1iblL1 HIS 80 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.69 1iblL1 SER 81 H 0.03 0.67 0.15 -0.55 8.46 8.76 1iblL1 SER 81 HA 0.05 0.05 0.60 -0.75 4.49 4.44 1iblL1 SER 81 HB2 0.04 0.04 0.21 -0.04 3.95 4.19 1iblL1 SER 81 HB3 0.05 0.10 -0.00 -0.04 3.93 4.04 1iblL1 VAL 82 H 0.02 0.12 0.32 -0.55 8.24 8.16 1iblL1 VAL 82 HA 0.01 0.21 0.80 -0.75 4.13 4.40 1iblL1 VAL 82 HB -0.06 -0.05 0.24 -0.04 2.12 2.21 1iblL1 VAL 82 HG13 -0.30 -0.04 -0.14 -0.04 0.97 0.45 1iblL1 VAL 82 HG23 -0.08 0.03 0.04 -0.04 0.95 0.90 1iblL1 VAL 83 H 0.10 0.75 0.41 -0.55 8.24 8.95 1iblL1 VAL 83 HA 0.27 0.15 0.87 -0.75 4.13 4.66 1iblL1 VAL 83 HB 0.07 0.02 -0.32 -0.04 2.12 1.85 1iblL1 VAL 83 HG13 0.05 0.00 -0.23 -0.04 0.97 0.75 1iblL1 VAL 83 HG23 0.04 0.03 -0.11 -0.04 0.95 0.87 1iblL1 LEU 84 H 0.00 0.32 0.18 -0.55 8.37 8.33 1iblL1 LEU 84 HA 0.11 0.11 1.06 -0.75 4.35 4.87 1iblL1 LEU 84 HB2 -0.55 -0.04 -0.03 -0.04 1.64 0.98 1iblL1 LEU 84 HB3 -0.31 0.03 0.12 -0.04 1.64 1.44 1iblL1 LEU 84 HG -0.12 0.12 -0.37 -0.04 1.64 1.23 1iblL1 LEU 84 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.77 1iblL1 LEU 84 HD23 -0.65 -0.00 -0.11 -0.04 0.89 0.09 1iblL1 ILE 85 H 0.08 0.65 0.39 -0.55 8.25 8.83 1iblL1 ILE 85 HA 0.11 0.16 0.85 -0.75 4.18 4.54 1iblL1 ILE 85 HB 0.04 0.18 0.13 -0.04 1.89 2.20 1iblL1 ILE 85 HG12 0.08 0.04 -0.14 -0.04 1.49 1.43 1iblL1 ILE 85 HG13 0.04 -0.03 -0.26 -0.04 1.21 0.92 1iblL1 ILE 85 HG23 0.03 -0.07 -0.17 -0.04 0.93 0.69 1iblL1 ILE 85 HD13 -0.08 -0.01 -0.21 -0.04 0.88 0.53 1iblL1 ARG 86 H 0.21 0.49 0.39 -0.55 8.46 9.00 1iblL1 ARG 86 HA 0.37 0.34 1.29 -0.75 4.34 5.58 1iblL1 ARG 86 HB2 0.39 0.07 0.12 -0.04 1.90 2.43 1iblL1 ARG 86 HB3 0.29 -0.09 -0.09 -0.04 1.80 1.87 1iblL1 ARG 86 HG2 0.16 -0.21 -0.15 -0.04 1.67 1.44 1iblL1 ARG 86 HG3 0.05 0.36 -0.40 -0.04 1.67 1.64 1iblL1 ARG 86 HD2 0.02 0.04 -0.04 -0.04 3.22 3.20 1iblL1 ARG 86 HD3 0.13 -0.03 -0.08 -0.04 3.22 3.20 1iblL1 GLY 87 H 0.27 -0.14 0.27 -0.55 8.43 8.28 1iblL1 GLY 87 HA2 0.11 -0.05 0.64 -0.51 4.01 4.20 1iblL1 GLY 87 HA3 0.09 0.23 0.64 -0.51 4.01 4.46 1iblL1 GLY 88 H -0.04 0.52 0.08 -0.55 8.43 8.44 1iblL1 GLY 88 HA2 -0.09 -0.01 0.40 -0.51 4.01 3.81 1iblL1 GLY 88 HA3 -0.14 0.06 0.41 -0.51 4.01 3.84 1iblL1 ARG 89 H -0.06 0.08 0.12 -0.55 8.46 8.04 1iblL1 ARG 89 HA -0.04 0.14 0.49 -0.75 4.34 4.17 1iblL1 ARG 89 HB2 -0.05 -0.05 0.06 -0.04 1.90 1.81 1iblL1 ARG 89 HB3 -0.06 -0.02 0.12 -0.04 1.80 1.80 1iblL1 ARG 89 HG2 -0.17 -0.06 0.21 -0.04 1.67 1.61 1iblL1 ARG 89 HG3 -0.12 0.01 0.14 -0.04 1.67 1.66 1iblL1 ARG 89 HD2 -0.07 -0.02 0.02 -0.04 3.22 3.12 1iblL1 ARG 89 HD3 -0.07 -0.02 -0.01 -0.04 3.22 3.07 1iblL1 VAL 90 H -0.06 0.45 0.12 -0.55 8.24 8.19 1iblL1 VAL 90 HA -0.10 0.13 0.75 -0.75 4.13 4.16 1iblL1 VAL 90 HB -0.15 0.08 0.22 -0.04 2.12 2.23 1iblL1 VAL 90 HG13 -0.33 -0.06 -0.04 -0.04 0.97 0.50 1iblL1 VAL 90 HG23 -0.46 0.04 -0.19 -0.04 0.95 0.29 1iblL1 LYS 91 H -0.05 0.21 -0.02 -0.55 8.42 8.01 1iblL1 LYS 91 HA -0.04 0.06 0.26 -0.75 4.32 3.85 1iblL1 LYS 91 HB2 -0.03 0.02 0.08 -0.04 1.87 1.91 1iblL1 LYS 91 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.75 1iblL1 LYS 91 HG2 -0.02 0.01 -0.04 -0.04 1.46 1.36 1iblL1 LYS 91 HG3 -0.02 0.02 -0.17 -0.04 1.46 1.25 1iblL1 LYS 91 HD2 -0.02 -0.01 0.06 -0.04 1.69 1.68 1iblL1 LYS 91 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1iblL1 LYS 91 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.96 1iblL1 LYS 91 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1iblL1 ASP 92 H -0.07 -0.02 -0.60 -0.55 8.40 7.17 1iblL1 ASP 92 HA -0.02 0.14 0.68 -0.75 4.63 4.68 1iblL1 ASP 92 HB2 -0.05 -0.02 -0.03 -0.04 2.71 2.58 1iblL1 ASP 92 HB3 -0.02 0.00 -0.08 -0.04 2.70 2.57 1iblL1 LEU 93 H -0.06 0.35 -0.12 -0.55 8.37 8.00 1iblL1 LEU 93 HA -0.00 0.27 0.85 -0.75 4.35 4.71 1iblL1 LEU 93 HB2 -0.02 -0.07 0.11 -0.04 1.64 1.62 1iblL1 LEU 93 HB3 0.02 0.09 -0.08 -0.04 1.64 1.62 1iblL1 LEU 93 HG -0.09 -0.17 -0.10 -0.04 1.64 1.25 1iblL1 LEU 93 HD13 0.03 0.00 -0.13 -0.04 0.93 0.79 1iblL1 LEU 93 HD23 0.03 0.03 -0.39 -0.04 0.89 0.51 1iblL1 PRO 94 HA -0.01 -0.03 0.40 -0.51 4.44 4.29 1iblL1 PRO 94 HB2 0.01 0.03 0.03 -0.04 2.28 2.30 1iblL1 PRO 94 HB3 -0.00 -0.00 0.07 -0.04 2.02 2.05 1iblL1 PRO 94 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 1iblL1 PRO 94 HG3 -0.01 0.06 0.01 -0.04 2.03 2.05 1iblL1 PRO 94 HD2 0.00 0.10 0.14 -0.04 3.68 3.88 1iblL1 PRO 94 HD3 -0.00 0.33 -0.09 -0.04 3.65 3.84 1iblL1 GLY 95 H 0.00 0.08 0.16 -0.55 8.43 8.12 1iblL1 GLY 95 HA2 0.03 -0.03 0.31 -0.51 4.01 3.81 1iblL1 GLY 95 HA3 0.03 0.20 0.71 -0.51 4.01 4.45 1iblL1 VAL 96 H 0.00 0.33 -0.01 -0.55 8.24 8.01 1iblL1 VAL 96 HA 0.08 0.29 0.99 -0.75 4.13 4.74 1iblL1 VAL 96 HB -0.03 -0.09 0.20 -0.04 2.12 2.15 1iblL1 VAL 96 HG13 0.08 0.02 -0.12 -0.04 0.97 0.91 1iblL1 VAL 96 HG23 0.03 0.10 -0.26 -0.04 0.95 0.78 1iblL1 ARG 97 H 0.11 0.25 0.10 -0.55 8.46 8.36 1iblL1 ARG 97 HA -0.16 0.08 0.87 -0.75 4.34 4.39 1iblL1 ARG 97 HB2 -0.68 0.01 -0.02 -0.04 1.90 1.17 1iblL1 ARG 97 HB3 -0.46 0.13 0.14 -0.04 1.80 1.57 1iblL1 ARG 97 HG2 -0.10 0.02 -0.07 -0.04 1.67 1.48 1iblL1 ARG 97 HG3 -0.04 -0.16 -0.41 -0.04 1.67 1.02 1iblL1 ARG 97 HD2 0.05 -0.01 -0.09 -0.04 3.22 3.13 1iblL1 ARG 97 HD3 0.11 0.01 -0.08 -0.04 3.22 3.22 1iblL1 TYR 98 H 0.20 0.25 0.09 -0.55 8.29 8.28 1iblL1 TYR 98 HA 0.10 -0.14 1.06 -0.75 4.56 4.82 1iblL1 TYR 98 HB2 0.05 0.05 -0.06 -0.04 3.06 3.06 1iblL1 TYR 98 HB3 0.06 -0.11 0.12 -0.04 2.98 3.01 1iblL1 TYR 98 HD2 0.01 0.07 -0.11 -0.04 7.15 7.08 1iblL1 TYR 98 HE2 -0.03 -0.03 -0.26 -0.04 6.85 6.49 1iblL1 HIS 99 H 0.31 -0.03 0.18 -0.55 8.41 8.33 1iblL1 HIS 99 HA 0.17 0.13 0.89 -0.75 4.63 5.06 1iblL1 HIS 99 HB2 0.08 -0.01 -0.09 -0.04 3.26 3.20 1iblL1 HIS 99 HB3 0.09 0.10 -0.13 -0.04 3.20 3.22 1iblL1 HIS 99 HD2 0.15 -0.02 -0.04 -0.04 6.97 7.01 1iblL1 HIS 99 HE1 -0.09 0.34 -0.25 -0.04 7.75 7.70 1iblL1 ILE 100 H 0.12 0.37 0.15 -0.55 8.25 8.35 1iblL1 ILE 100 HA 0.08 0.13 0.85 -0.75 4.18 4.49 1iblL1 ILE 100 HB -0.01 0.19 0.21 -0.04 1.89 2.23 1iblL1 ILE 100 HG12 0.03 -0.03 -0.20 -0.04 1.49 1.25 1iblL1 ILE 100 HG13 0.04 -0.09 -0.29 -0.04 1.21 0.82 1iblL1 ILE 100 HG23 0.01 -0.03 -0.29 -0.04 0.93 0.58 1iblL1 ILE 100 HD13 -0.04 -0.01 -0.22 -0.04 0.88 0.58 1iblL1 VAL 101 H 0.03 0.65 0.27 -0.55 8.24 8.64 1iblL1 VAL 101 HA 0.02 -0.01 0.49 -0.75 4.13 3.87 1iblL1 VAL 101 HB -0.14 -0.03 0.15 -0.04 2.12 2.05 1iblL1 VAL 101 HG13 -0.13 -0.00 -0.28 -0.04 0.97 0.52 1iblL1 VAL 101 HG23 -0.04 -0.00 -0.10 -0.04 0.95 0.76 1iblL1 ARG 102 H 0.02 0.05 0.24 -0.55 8.46 8.22 1iblL1 ARG 102 HA 0.02 0.09 0.49 -0.75 4.34 4.18 1iblL1 ARG 102 HB2 0.09 -0.23 0.06 -0.04 1.90 1.79 1iblL1 ARG 102 HB3 0.08 0.14 0.05 -0.04 1.80 2.03 1iblL1 ARG 102 HG2 0.05 0.01 -0.02 -0.04 1.67 1.67 1iblL1 ARG 102 HG3 0.12 -0.08 0.12 -0.04 1.67 1.79 1iblL1 ARG 102 HD2 0.07 0.14 0.02 -0.04 3.22 3.42 1iblL1 ARG 102 HD3 0.23 -0.10 0.02 -0.04 3.22 3.32 1iblL1 GLY 103 H 0.01 0.87 0.09 -0.55 8.43 8.85 1iblL1 GLY 103 HA2 -0.00 -0.03 0.22 -0.51 4.01 3.68 1iblL1 GLY 103 HA3 -0.02 0.11 0.68 -0.51 4.01 4.28 1iblL1 VAL 104 H -0.07 0.29 -0.04 -0.55 8.24 7.88 1iblL1 VAL 104 HA -0.18 0.16 0.89 -0.75 4.13 4.25 1iblL1 VAL 104 HB -0.33 0.04 0.08 -0.04 2.12 1.88 1iblL1 VAL 104 HG13 -1.02 -0.02 -0.11 -0.04 0.97 -0.23 1iblL1 VAL 104 HG23 -0.25 0.02 -0.30 -0.04 0.95 0.38 1iblL1 TYR 105 H 0.04 0.18 0.05 -0.55 8.29 8.01 1iblL1 TYR 105 HA -0.01 0.04 0.30 -0.75 4.56 4.13 1iblL1 TYR 105 HB2 -0.01 0.25 0.35 -0.04 3.06 3.61 1iblL1 TYR 105 HB3 -0.00 0.03 0.13 -0.04 2.98 3.10 1iblL1 TYR 105 HD2 -0.02 -0.07 -0.27 -0.04 7.15 6.76 1iblL1 TYR 105 HE2 -0.02 0.00 -0.10 -0.04 6.85 6.69 1iblL1 ASP 106 H 0.19 0.58 0.32 -0.55 8.40 8.94 1iblL1 ASP 106 HA 0.07 0.11 0.59 -0.75 4.63 4.64 1iblL1 ASP 106 HB2 0.07 0.11 0.14 -0.04 2.71 2.99 1iblL1 ASP 106 HB3 0.05 -0.01 0.24 -0.04 2.70 2.94 1iblL1 ALA 107 H 0.08 0.26 -0.54 -0.55 8.40 7.66 1iblL1 ALA 107 HA 0.06 0.07 0.69 -0.75 4.34 4.40 1iblL1 ALA 107 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1iblL1 ALA 108 H 0.05 0.22 -0.00 -0.55 8.40 8.12 1iblL1 ALA 108 HA 0.03 0.07 0.25 -0.75 4.34 3.93 1iblL1 ALA 108 HB3 0.03 0.01 -0.02 -0.04 1.41 1.39 1iblL1 GLY 109 H 0.03 0.12 0.10 -0.55 8.43 8.13 1iblL1 GLY 109 HA2 0.06 0.00 0.57 -0.51 4.01 4.13 1iblL1 GLY 109 HA3 0.04 0.39 0.24 -0.51 4.01 4.17 1iblL1 VAL 110 H 0.08 0.10 0.07 -0.55 8.24 7.95 1iblL1 VAL 110 HA 0.01 -0.01 0.36 -0.75 4.13 3.74 1iblL1 VAL 110 HB 0.01 0.09 0.13 -0.04 2.12 2.31 1iblL1 VAL 110 HG13 -0.14 -0.04 -0.05 -0.04 0.97 0.71 1iblL1 VAL 110 HG23 0.01 -0.01 0.11 -0.04 0.95 1.02 1iblL1 LYS 111 H -0.00 0.03 0.13 -0.55 8.42 8.02 1iblL1 LYS 111 HA 0.00 0.18 0.53 -0.75 4.32 4.27 1iblL1 LYS 111 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.87 1iblL1 LYS 111 HB3 -0.00 -0.03 0.10 -0.04 1.79 1.82 1iblL1 LYS 111 HG2 0.00 0.05 0.06 -0.04 1.46 1.54 1iblL1 LYS 111 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1iblL1 LYS 111 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.63 1iblL1 LYS 111 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1iblL1 LYS 111 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 1iblL1 LYS 111 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 1iblL1 ASP 112 H -0.00 0.16 0.17 -0.55 8.40 8.18 1iblL1 ASP 112 HA -0.01 0.03 0.36 -0.75 4.63 4.26 1iblL1 ASP 112 HB2 -0.02 0.21 -0.16 -0.04 2.71 2.69 1iblL1 ASP 112 HB3 -0.02 -0.04 0.09 -0.04 2.70 2.69 1iblL1 ARG 113 H -0.02 0.27 -0.87 -0.55 8.46 7.30 1iblL1 ARG 113 HA -0.04 -0.10 0.34 -0.75 4.34 3.79 1iblL1 ARG 113 HB2 -0.00 0.39 0.02 -0.04 1.90 2.26 1iblL1 ARG 113 HB3 0.02 -0.04 -0.19 -0.04 1.80 1.55 1iblL1 ARG 113 HG2 -0.15 -0.02 -0.03 -0.04 1.67 1.43 1iblL1 ARG 113 HG3 -0.10 0.09 -0.07 -0.04 1.67 1.55 1iblL1 ARG 113 HD2 0.04 -0.02 -0.21 -0.04 3.22 2.99 1iblL1 ARG 113 HD3 -0.04 -0.21 0.07 -0.04 3.22 3.00 1iblL1 LYS 114 H -0.00 -0.20 0.22 -0.55 8.42 7.88 1iblL1 LYS 114 HA 0.01 0.28 0.83 -0.75 4.32 4.68 1iblL1 LYS 114 HB2 0.00 -0.08 0.05 -0.04 1.87 1.81 1iblL1 LYS 114 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 1iblL1 LYS 114 HG2 0.00 0.05 -0.04 -0.04 1.46 1.43 1iblL1 LYS 114 HG3 -0.00 0.33 -0.45 -0.04 1.46 1.30 1iblL1 LYS 114 HD2 -0.00 -0.06 -0.01 -0.04 1.69 1.58 1iblL1 LYS 114 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.59 1iblL1 LYS 114 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.92 1iblL1 LYS 114 HE3 -0.00 0.11 0.01 -0.04 2.99 3.06 1iblL1 LYS 115 H 0.02 -0.13 0.13 -0.55 8.42 7.89 1iblL1 LYS 115 HA 0.03 0.31 0.93 -0.75 4.32 4.83 1iblL1 LYS 115 HB2 0.03 -0.11 0.25 -0.04 1.87 2.00 1iblL1 LYS 115 HB3 0.03 0.06 0.12 -0.04 1.79 1.96 1iblL1 LYS 115 HG2 0.01 -0.04 -0.14 -0.04 1.46 1.25 1iblL1 LYS 115 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 1iblL1 LYS 115 HD2 0.02 -0.00 0.02 -0.04 1.69 1.68 1iblL1 LYS 115 HD3 0.01 0.06 -0.01 -0.04 1.68 1.70 1iblL1 LYS 115 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 1iblL1 LYS 115 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1iblL1 SER 116 H 0.09 0.12 0.09 -0.55 8.46 8.21 1iblL1 SER 116 HA 0.07 0.12 0.40 -0.75 4.49 4.32 1iblL1 SER 116 HB2 0.28 0.01 0.11 -0.04 3.95 4.31 1iblL1 SER 116 HB3 0.10 -0.01 0.19 -0.04 3.93 4.17 1iblL1 ARG 117 H 0.07 0.56 -1.02 -0.55 8.46 7.52 1iblL1 ARG 117 HA 0.13 0.04 0.08 -0.75 4.34 3.83 1iblL1 ARG 117 HB2 0.04 -0.06 -0.08 -0.04 1.90 1.76 1iblL1 ARG 117 HB3 0.05 0.29 -0.07 -0.04 1.80 2.02 1iblL1 ARG 117 HG2 0.04 -0.21 -0.54 -0.04 1.67 0.93 1iblL1 ARG 117 HG3 0.04 0.17 -0.46 -0.04 1.67 1.38 1iblL1 ARG 117 HD2 0.02 0.14 -0.17 -0.04 3.22 3.18 1iblL1 ARG 117 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 1iblL1 SER 118 H 0.04 0.03 -0.35 -0.55 8.46 7.63 1iblL1 SER 118 HA 0.01 0.01 0.27 -0.75 4.49 4.03 1iblL1 SER 118 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 1iblL1 SER 118 HB3 -0.01 -0.03 -0.03 -0.04 3.93 3.82 1iblL1 LYS 119 H -0.01 0.34 -0.15 -0.55 8.42 8.05 1iblL1 LYS 119 HA -0.14 0.05 0.64 -0.75 4.32 4.11 1iblL1 LYS 119 HB2 -0.47 0.04 -0.01 -0.04 1.87 1.39 1iblL1 LYS 119 HB3 -0.41 -0.05 0.09 -0.04 1.79 1.38 1iblL1 LYS 119 HG2 -0.10 0.02 -0.05 -0.04 1.46 1.29 1iblL1 LYS 119 HG3 -0.06 -0.02 0.05 -0.04 1.46 1.39 1iblL1 LYS 119 HD2 -0.08 -0.03 0.03 -0.04 1.69 1.56 1iblL1 LYS 119 HD3 -0.15 0.00 0.01 -0.04 1.68 1.50 1iblL1 LYS 119 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 1iblL1 LYS 119 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 1iblL1 TYR 120 H -0.20 0.09 0.13 -0.55 8.29 7.75 1iblL1 TYR 120 HA 0.02 -0.04 0.30 -0.75 4.56 4.08 1iblL1 TYR 120 HB2 0.02 0.35 0.15 -0.04 3.06 3.54 1iblL1 TYR 120 HB3 0.02 -0.10 0.13 -0.04 2.98 2.99 1iblL1 TYR 120 HD2 0.03 0.16 -0.27 -0.04 7.15 7.02 1iblL1 TYR 120 HE2 0.06 -0.09 -0.09 -0.04 6.85 6.69 1iblL1 GLY 121 H 0.02 0.01 -0.44 -0.55 8.43 7.47 1iblL1 GLY 121 HA2 0.02 0.08 0.15 -0.51 4.01 3.75 1iblL1 GLY 121 HA3 0.01 0.02 0.21 -0.51 4.01 3.75 1iblL1 THR 122 H 0.06 0.51 -0.19 -0.55 8.28 8.11 1iblL1 THR 122 HA 0.03 0.10 1.03 -0.75 4.39 4.79 1iblL1 THR 122 HB 0.03 -0.01 -0.06 -0.04 4.32 4.24 1iblL1 THR 122 HG23 0.06 0.16 -0.28 -0.04 1.22 1.11 1iblL1 LYS 123 H 0.02 0.10 0.04 -0.55 8.42 8.02 1iblL1 LYS 123 HA 0.01 -0.02 0.25 -0.75 4.32 3.81 1iblL1 LYS 123 HB2 0.01 0.00 -0.09 -0.04 1.87 1.75 1iblL1 LYS 123 HB3 0.01 0.00 0.01 -0.04 1.79 1.77 1iblL1 LYS 123 HG2 0.01 0.01 0.09 -0.04 1.46 1.52 1iblL1 LYS 123 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 1iblL1 LYS 123 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1iblL1 LYS 123 HD3 0.00 0.00 -0.06 -0.04 1.68 1.59 1iblL1 LYS 123 HE2 0.00 0.05 -0.00 -0.04 2.99 3.00 1iblL1 LYS 123 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 1iblL1 LYS 124 H 0.01 0.03 0.11 -0.55 8.42 8.01 1iblL1 LYS 124 HA 0.01 0.13 0.43 -0.75 4.32 4.14 1iblL1 LYS 124 HB2 0.01 -0.03 0.13 -0.04 1.87 1.94 1iblL1 LYS 124 HB3 0.01 -0.08 0.15 -0.04 1.79 1.83 1iblL1 LYS 124 HG2 0.01 -0.09 -0.01 -0.04 1.46 1.33 1iblL1 LYS 124 HG3 0.01 0.19 -0.23 -0.04 1.46 1.39 1iblL1 LYS 124 HD2 0.01 0.10 0.06 -0.04 1.69 1.82 1iblL1 LYS 124 HD3 0.01 -0.05 0.04 -0.04 1.68 1.63 1iblL1 LYS 124 HE2 0.01 -0.06 0.01 -0.04 2.99 2.90 1iblL1 LYS 124 HE3 0.01 0.04 0.01 -0.04 2.99 3.00 1iblL1 PRO 125 HA 0.01 0.03 0.52 -0.51 4.44 4.48 1iblL1 PRO 125 HB2 0.00 0.04 0.01 -0.04 2.28 2.29 1iblL1 PRO 125 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1iblL1 PRO 125 HG2 0.01 -0.05 -0.00 -0.04 2.03 1.94 1iblL1 PRO 125 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1iblL1 PRO 125 HD2 0.01 -0.00 0.24 -0.04 3.68 3.88 1iblL1 PRO 125 HD3 0.01 0.35 0.23 -0.04 3.65 4.20 1iblL1 LYS 126 H 0.00 0.09 0.16 -0.55 8.42 8.12 1iblL1 LYS 126 HA 0.00 0.08 0.60 -0.75 4.32 4.25 1iblL1 LYS 126 HB2 0.00 -0.00 -0.04 -0.04 1.87 1.79 1iblL1 LYS 126 HB3 0.00 0.01 0.08 -0.04 1.79 1.85 1iblL1 LYS 126 HG2 0.00 0.00 0.04 -0.04 1.46 1.47 1iblL1 LYS 126 HG3 0.00 0.05 0.08 -0.04 1.46 1.56 1iblL1 LYS 126 HD2 0.00 -0.09 0.23 -0.04 1.69 1.79 1iblL1 LYS 126 HD3 0.00 0.00 0.07 -0.04 1.68 1.71 1iblL1 LYS 126 HE2 0.00 0.00 0.03 -0.04 2.99 2.98 1iblL1 LYS 126 HE3 0.00 0.04 0.05 -0.04 2.99 3.04 1iblL1 GLU 127 H 0.00 0.15 0.17 -0.55 8.60 8.38 1iblL1 GLU 127 HA 0.00 0.23 0.99 -0.75 4.29 4.76 1iblL1 GLU 127 HB2 0.00 -0.04 0.04 -0.04 2.09 2.05 1iblL1 GLU 127 HB3 0.00 0.09 -0.07 -0.04 1.99 1.98 1iblL1 GLU 127 HG2 0.00 0.02 0.10 -0.04 2.34 2.42 1iblL1 GLU 127 HG3 0.00 -0.05 -0.09 -0.04 2.34 2.16 1iblL1 ALA 128 H 0.00 0.18 0.05 -0.55 8.40 8.09 1iblL1 ALA 128 HA 0.00 0.14 0.28 -0.75 4.34 4.01 1iblL1 ALA 128 HB3 0.00 0.02 0.08 -0.04 1.41 1.47