============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 26 0.840 12.675 53.571 20.600 -99.200 -91.000 PHE 30 1.000 21.845 41.441 22.003 -99.200 -91.000 HIS 42 0.900 36.484 40.863 17.150 -99.200 -91.000 PHE 44 1.000 27.199 40.830 19.937 -99.200 -91.000 HIS 45 0.900 27.058 37.208 13.085 -99.200 -91.000 HIS 47 0.900 26.116 31.458 15.281 -99.200 -91.000 HIS 70 0.900 24.981 34.179 11.286 -99.200 -91.000 TYR 71 0.840 16.215 33.227 16.533 -99.200 -91.000 HIS 75 0.900 12.532 28.103 8.795 -99.200 -91.000 HIS 79 0.900 25.249 38.114 8.144 -99.200 -91.000 PHE 81 1.000 23.100 46.280 5.896 -99.200 -91.000 TYR 83 0.840 20.063 48.915 9.164 -99.200 -91.000 HIS 88 0.900 21.192 34.321 8.315 -99.200 -91.000 PHE 96 1.000 35.573 50.148 19.154 -99.200 -91.000 HIS 120 0.900 17.543 30.401 19.760 -99.200 -91.000 HIS 125 0.900 31.157 34.480 13.737 -99.200 -91.000 HIS 131 0.900 25.999 44.432 9.479 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ib5A1 GLN 1 HA -0.01 -0.02 0.15 -0.75 4.36 3.73 1ib5A1 GLN 1 HB2 -0.01 -0.03 -0.00 -0.04 2.15 2.07 1ib5A1 GLN 1 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.04 1ib5A1 GLN 1 HG2 -0.01 0.01 0.05 -0.04 2.40 2.41 1ib5A1 GLN 1 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.38 1ib5A1 GLN 1 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.93 1ib5A1 GLN 1 HE22 -0.01 0.01 0.02 -0.04 7.69 7.68 1ib5A1 ASP 2 H -0.01 0.18 0.14 -0.55 8.40 8.16 1ib5A1 ASP 2 HA -0.03 0.06 0.75 -0.75 4.63 4.65 1ib5A1 ASP 2 HB2 -0.01 -0.04 0.11 -0.04 2.71 2.73 1ib5A1 ASP 2 HB3 -0.01 0.09 0.08 -0.04 2.70 2.81 1ib5A1 LEU 3 H -0.03 0.59 0.37 -0.55 8.37 8.75 1ib5A1 LEU 3 HA -0.01 0.21 1.07 -0.75 4.35 4.88 1ib5A1 LEU 3 HB2 -0.02 -0.05 0.10 -0.04 1.64 1.62 1ib5A1 LEU 3 HB3 0.00 0.03 -0.07 -0.04 1.64 1.56 1ib5A1 LEU 3 HG -0.02 0.02 -0.18 -0.04 1.64 1.42 1ib5A1 LEU 3 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1ib5A1 LEU 3 HD23 -0.00 0.03 -0.01 -0.04 0.89 0.86 1ib5A1 THR 4 H 0.01 0.24 0.20 -0.55 8.28 8.18 1ib5A1 THR 4 HA 0.02 0.19 0.93 -0.75 4.39 4.78 1ib5A1 THR 4 HB 0.01 -0.00 -0.09 -0.04 4.32 4.20 1ib5A1 THR 4 HG23 0.01 0.01 -0.13 -0.04 1.22 1.06 1ib5A1 VAL 5 H 0.04 0.61 0.23 -0.55 8.24 8.58 1ib5A1 VAL 5 HA 0.03 0.18 1.10 -0.75 4.13 4.68 1ib5A1 VAL 5 HB 0.08 0.02 0.07 -0.04 2.12 2.25 1ib5A1 VAL 5 HG13 0.05 0.04 -0.34 -0.04 0.97 0.67 1ib5A1 VAL 5 HG23 0.05 -0.01 -0.23 -0.04 0.95 0.72 1ib5A1 LYS 6 H 0.02 0.16 0.18 -0.55 8.42 8.23 1ib5A1 LYS 6 HA 0.01 0.15 0.72 -0.75 4.32 4.45 1ib5A1 LYS 6 HB2 0.01 -0.03 0.15 -0.04 1.87 1.95 1ib5A1 LYS 6 HB3 0.00 0.05 0.07 -0.04 1.79 1.88 1ib5A1 LYS 6 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 1ib5A1 LYS 6 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1ib5A1 LYS 6 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 1ib5A1 LYS 6 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1ib5A1 LYS 6 HE2 0.00 0.01 -0.00 -0.04 2.99 2.95 1ib5A1 LYS 6 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1ib5A1 MET 7 H 0.01 0.53 0.33 -0.55 8.47 8.79 1ib5A1 MET 7 HA 0.01 0.29 0.82 -0.75 4.52 4.89 1ib5A1 MET 7 HB2 0.00 -0.05 -0.17 -0.04 2.15 1.89 1ib5A1 MET 7 HB3 0.00 -0.01 -0.19 -0.04 2.03 1.79 1ib5A1 MET 7 HG2 0.04 0.05 -0.39 -0.04 2.63 2.29 1ib5A1 MET 7 HG3 0.04 -0.02 -0.33 -0.04 2.56 2.22 1ib5A1 MET 7 HE3 0.07 0.02 -0.40 -0.04 2.10 1.75 1ib5A1 THR 8 H -0.01 0.57 0.30 -0.55 8.28 8.60 1ib5A1 THR 8 HA -0.02 0.10 1.02 -0.75 4.39 4.74 1ib5A1 THR 8 HB -0.02 -0.01 -0.09 -0.04 4.32 4.16 1ib5A1 THR 8 HG23 -0.02 0.05 -0.42 -0.04 1.22 0.79 1ib5A1 ASP 9 H -0.02 0.74 0.15 -0.55 8.40 8.72 1ib5A1 ASP 9 HA -0.04 0.21 0.71 -0.75 4.63 4.76 1ib5A1 ASP 9 HB2 -0.03 0.17 0.14 -0.04 2.71 2.94 1ib5A1 ASP 9 HB3 -0.02 -0.24 0.22 -0.04 2.70 2.62 1ib5A1 LEU 10 H -0.04 0.96 0.39 -0.55 8.37 9.14 1ib5A1 LEU 10 HA -0.03 0.06 0.38 -0.75 4.35 4.02 1ib5A1 LEU 10 HB2 -0.04 0.11 0.06 -0.04 1.64 1.73 1ib5A1 LEU 10 HB3 -0.04 -0.12 -0.04 -0.04 1.64 1.41 1ib5A1 LEU 10 HG -0.05 0.03 -0.32 -0.04 1.64 1.25 1ib5A1 LEU 10 HD13 -0.08 0.01 -0.50 -0.04 0.93 0.32 1ib5A1 LEU 10 HD23 -0.04 -0.03 -0.10 -0.04 0.89 0.68 1ib5A1 GLN 11 H -0.03 0.11 -0.06 -0.55 8.47 7.94 1ib5A1 GLN 11 HA -0.02 0.10 0.51 -0.75 4.36 4.20 1ib5A1 GLN 11 HB2 -0.02 -0.07 0.16 -0.04 2.15 2.18 1ib5A1 GLN 11 HB3 -0.01 0.03 0.00 -0.04 2.02 2.00 1ib5A1 GLN 11 HG2 -0.01 0.02 0.05 -0.04 2.40 2.41 1ib5A1 GLN 11 HG3 -0.02 -0.00 0.04 -0.04 2.39 2.38 1ib5A1 GLN 11 HE21 -0.03 0.07 0.23 -0.04 6.97 7.20 1ib5A1 GLN 11 HE22 -0.02 -0.02 0.12 -0.04 7.69 7.73 1ib5A1 THR 12 H -0.02 0.05 0.00 -0.55 8.28 7.77 1ib5A1 THR 12 HA -0.01 0.15 0.54 -0.75 4.39 4.31 1ib5A1 THR 12 HB -0.01 0.03 0.10 -0.04 4.32 4.40 1ib5A1 THR 12 HG23 -0.02 0.00 0.05 -0.04 1.22 1.22 1ib5A1 GLY 13 H -0.02 0.31 -0.28 -0.55 8.43 7.90 1ib5A1 GLY 13 HA2 -0.02 0.08 0.26 -0.51 4.01 3.82 1ib5A1 GLY 13 HA3 -0.01 0.09 0.50 -0.51 4.01 4.08 1ib5A1 LYS 14 H -0.02 -0.06 -0.34 -0.55 8.42 7.46 1ib5A1 LYS 14 HA -0.01 0.22 0.82 -0.75 4.32 4.59 1ib5A1 LYS 14 HB2 -0.01 -0.09 0.02 -0.04 1.87 1.75 1ib5A1 LYS 14 HB3 -0.01 0.14 -0.01 -0.04 1.79 1.86 1ib5A1 LYS 14 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 1ib5A1 LYS 14 HG3 -0.01 0.03 -0.12 -0.04 1.46 1.32 1ib5A1 LYS 14 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1ib5A1 LYS 14 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1ib5A1 LYS 14 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1ib5A1 LYS 14 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1ib5A1 PRO 15 HA -0.01 0.13 0.78 -0.51 4.44 4.82 1ib5A1 PRO 15 HB2 -0.01 -0.01 0.13 -0.04 2.28 2.36 1ib5A1 PRO 15 HB3 -0.01 0.02 0.16 -0.04 2.02 2.15 1ib5A1 PRO 15 HG2 -0.01 0.02 0.12 -0.04 2.03 2.12 1ib5A1 PRO 15 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 1ib5A1 PRO 15 HD2 -0.01 0.06 0.25 -0.04 3.68 3.94 1ib5A1 PRO 15 HD3 -0.01 0.17 0.25 -0.04 3.65 4.02 1ib5A1 VAL 16 H -0.02 0.44 0.25 -0.55 8.24 8.36 1ib5A1 VAL 16 HA -0.03 0.23 0.96 -0.75 4.13 4.53 1ib5A1 VAL 16 HB -0.05 0.27 0.21 -0.04 2.12 2.52 1ib5A1 VAL 16 HG13 -0.04 -0.00 -0.11 -0.04 0.97 0.77 1ib5A1 VAL 16 HG23 -0.04 -0.03 -0.27 -0.04 0.95 0.57 1ib5A1 GLY 17 H -0.01 0.19 0.16 -0.55 8.43 8.22 1ib5A1 GLY 17 HA2 -0.01 0.02 0.34 -0.51 4.01 3.86 1ib5A1 GLY 17 HA3 -0.01 0.26 1.04 -0.51 4.01 4.79 1ib5A1 THR 18 H 0.01 0.61 0.24 -0.55 8.28 8.59 1ib5A1 THR 18 HA 0.02 0.21 0.88 -0.75 4.39 4.75 1ib5A1 THR 18 HB 0.02 -0.01 -0.07 -0.04 4.32 4.23 1ib5A1 THR 18 HG23 0.01 -0.03 -0.24 -0.04 1.22 0.92 1ib5A1 ILE 19 H 0.06 0.59 0.25 -0.55 8.25 8.61 1ib5A1 ILE 19 HA 0.08 0.23 0.94 -0.75 4.18 4.68 1ib5A1 ILE 19 HB 0.17 -0.03 -0.02 -0.04 1.89 1.97 1ib5A1 ILE 19 HG12 0.08 -0.02 -0.22 -0.04 1.49 1.30 1ib5A1 ILE 19 HG13 0.09 -0.06 -0.38 -0.04 1.21 0.81 1ib5A1 ILE 19 HG23 0.32 0.01 -0.40 -0.04 0.93 0.82 1ib5A1 ILE 19 HD13 0.27 0.01 -0.23 -0.04 0.88 0.89 1ib5A1 GLU 20 H 0.07 0.74 0.27 -0.55 8.60 9.13 1ib5A1 GLU 20 HA 0.03 0.22 1.02 -0.75 4.29 4.81 1ib5A1 GLU 20 HB2 0.03 -0.02 0.07 -0.04 2.09 2.13 1ib5A1 GLU 20 HB3 0.03 -0.06 0.11 -0.04 1.99 2.02 1ib5A1 GLU 20 HG2 -0.00 0.16 0.00 -0.04 2.34 2.46 1ib5A1 GLU 20 HG3 0.01 -0.06 -0.05 -0.04 2.34 2.20 1ib5A1 LEU 21 H -0.02 0.81 0.40 -0.55 8.37 9.01 1ib5A1 LEU 21 HA -0.20 0.40 1.13 -0.75 4.35 4.92 1ib5A1 LEU 21 HB2 -0.07 -0.06 0.10 -0.04 1.64 1.56 1ib5A1 LEU 21 HB3 -0.23 -0.03 -0.04 -0.04 1.64 1.30 1ib5A1 LEU 21 HG -0.46 0.03 -0.16 -0.04 1.64 1.01 1ib5A1 LEU 21 HD13 0.13 -0.03 -0.48 -0.04 0.93 0.51 1ib5A1 LEU 21 HD23 0.04 -0.01 -0.15 -0.04 0.89 0.73 1ib5A1 SER 22 H -0.18 0.51 0.39 -0.55 8.46 8.63 1ib5A1 SER 22 HA -0.06 0.12 0.80 -0.75 4.49 4.59 1ib5A1 SER 22 HB2 -0.03 0.05 0.05 -0.04 3.95 3.97 1ib5A1 SER 22 HB3 -0.03 0.05 -0.01 -0.04 3.93 3.90 1ib5A1 GLN 23 H -0.04 0.21 0.20 -0.55 8.47 8.29 1ib5A1 GLN 23 HA -0.05 0.22 0.92 -0.75 4.36 4.70 1ib5A1 GLN 23 HB2 -0.04 -0.11 0.04 -0.04 2.15 2.00 1ib5A1 GLN 23 HB3 -0.03 0.02 0.14 -0.04 2.02 2.11 1ib5A1 GLN 23 HG2 -0.02 -0.04 -0.02 -0.04 2.40 2.28 1ib5A1 GLN 23 HG3 -0.03 0.06 -0.24 -0.04 2.39 2.14 1ib5A1 GLN 23 HE21 0.00 0.11 0.13 -0.04 6.97 7.17 1ib5A1 GLN 23 HE22 -0.01 -0.06 0.06 -0.04 7.69 7.64 1ib5A1 ASN 24 H -0.02 0.64 0.34 -0.55 8.53 8.95 1ib5A1 ASN 24 HA -0.05 0.15 0.65 -0.75 4.76 4.76 1ib5A1 ASN 24 HB2 -0.03 -0.04 0.16 -0.04 2.88 2.92 1ib5A1 ASN 24 HB3 -0.01 0.07 -0.24 -0.04 2.79 2.58 1ib5A1 ASN 24 HD21 0.12 -0.00 -0.25 -0.04 7.03 6.85 1ib5A1 ASN 24 HD22 0.02 0.51 0.16 -0.04 7.74 8.39 1ib5A1 LYS 25 H -0.16 0.16 0.15 -0.55 8.42 8.01 1ib5A1 LYS 25 HA -0.17 0.06 0.37 -0.75 4.32 3.83 1ib5A1 LYS 25 HB2 -0.28 -0.01 0.16 -0.04 1.87 1.70 1ib5A1 LYS 25 HB3 -0.81 -0.02 0.09 -0.04 1.79 1.01 1ib5A1 LYS 25 HG2 -0.50 0.05 -0.05 -0.04 1.46 0.92 1ib5A1 LYS 25 HG3 -0.23 -0.00 0.07 -0.04 1.46 1.26 1ib5A1 LYS 25 HD2 -0.78 0.00 -0.03 -0.04 1.69 0.85 1ib5A1 LYS 25 HD3 -0.19 0.01 -0.00 -0.04 1.68 1.46 1ib5A1 LYS 25 HE2 -0.21 -0.02 0.04 -0.04 2.99 2.75 1ib5A1 LYS 25 HE3 -0.09 0.00 0.01 -0.04 2.99 2.87 1ib5A1 TYR 26 H -0.12 -0.02 -0.41 -0.55 8.29 7.19 1ib5A1 TYR 26 HA 0.02 0.26 0.94 -0.75 4.56 5.02 1ib5A1 TYR 26 HB2 0.02 -0.01 -0.05 -0.04 3.06 2.97 1ib5A1 TYR 26 HB3 0.02 0.02 0.11 -0.04 2.98 3.09 1ib5A1 TYR 26 HD2 0.01 0.05 -0.06 -0.04 7.15 7.11 1ib5A1 TYR 26 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 1ib5A1 GLY 27 H 0.03 0.45 -0.00 -0.55 8.43 8.36 1ib5A1 GLY 27 HA2 0.05 0.15 0.38 -0.51 4.01 4.08 1ib5A1 GLY 27 HA3 0.09 0.26 0.95 -0.51 4.01 4.81 1ib5A1 VAL 28 H 0.05 0.46 0.27 -0.55 8.24 8.47 1ib5A1 VAL 28 HA -0.09 0.19 0.88 -0.75 4.13 4.36 1ib5A1 VAL 28 HB -0.05 -0.00 0.03 -0.04 2.12 2.06 1ib5A1 VAL 28 HG13 -0.54 0.01 -0.19 -0.04 0.97 0.20 1ib5A1 VAL 28 HG23 -0.03 0.04 -0.36 -0.04 0.95 0.56 1ib5A1 VAL 29 H -0.15 0.74 0.41 -0.55 8.24 8.69 1ib5A1 VAL 29 HA 0.06 0.31 1.05 -0.75 4.13 4.80 1ib5A1 VAL 29 HB -0.03 -0.07 0.08 -0.04 2.12 2.07 1ib5A1 VAL 29 HG13 0.06 -0.00 -0.27 -0.04 0.97 0.71 1ib5A1 VAL 29 HG23 0.05 0.00 -0.22 -0.04 0.95 0.74 1ib5A1 PHE 30 H 0.34 0.85 0.32 -0.55 8.34 9.29 1ib5A1 PHE 30 HA 0.10 0.24 0.94 -0.75 4.62 5.15 1ib5A1 PHE 30 HB2 0.27 -0.01 0.16 -0.04 3.15 3.53 1ib5A1 PHE 30 HB3 0.29 -0.01 -0.09 -0.04 3.06 3.22 1ib5A1 PHE 30 HD2 0.11 0.06 -0.18 -0.04 7.28 7.22 1ib5A1 PHE 30 HE2 -0.02 -0.01 -0.16 -0.04 7.38 7.16 1ib5A1 PHE 30 HZ -0.05 -0.01 -0.15 -0.04 7.32 7.07 1ib5A1 ILE 31 H 0.10 0.82 0.24 -0.55 8.25 8.86 1ib5A1 ILE 31 HA 0.10 0.13 0.80 -0.75 4.18 4.46 1ib5A1 ILE 31 HB 0.05 -0.08 0.20 -0.04 1.89 2.01 1ib5A1 ILE 31 HG12 0.03 -0.03 -0.06 -0.04 1.49 1.40 1ib5A1 ILE 31 HG13 0.06 -0.02 -0.18 -0.04 1.21 1.02 1ib5A1 ILE 31 HG23 0.04 0.03 -0.07 -0.04 0.93 0.89 1ib5A1 ILE 31 HD13 0.01 -0.02 -0.17 -0.04 0.88 0.66 1ib5A1 PRO 32 HA 0.05 0.04 0.60 -0.51 4.44 4.62 1ib5A1 PRO 32 HB2 -0.05 0.04 -0.20 -0.04 2.28 2.03 1ib5A1 PRO 32 HB3 -0.06 0.03 -0.11 -0.04 2.02 1.84 1ib5A1 PRO 32 HG2 0.02 -0.20 -0.39 -0.04 2.03 1.42 1ib5A1 PRO 32 HG3 -0.01 0.18 -0.25 -0.04 2.03 1.91 1ib5A1 PRO 32 HD2 0.07 0.07 -0.23 -0.04 3.68 3.55 1ib5A1 PRO 32 HD3 0.10 0.37 -0.01 -0.04 3.65 4.06 1ib5A1 GLU 33 H 0.01 0.25 0.14 -0.55 8.60 8.45 1ib5A1 GLU 33 HA 0.00 0.11 0.74 -0.75 4.29 4.39 1ib5A1 GLU 33 HB2 0.01 0.05 0.26 -0.04 2.09 2.38 1ib5A1 GLU 33 HB3 0.01 -0.07 0.21 -0.04 1.99 2.09 1ib5A1 GLU 33 HG2 0.03 0.03 -0.72 -0.04 2.34 1.63 1ib5A1 GLU 33 HG3 0.02 -0.09 -0.08 -0.04 2.34 2.15 1ib5A1 LEU 34 H -0.04 0.46 0.22 -0.55 8.37 8.48 1ib5A1 LEU 34 HA -0.03 0.26 1.15 -0.75 4.35 4.97 1ib5A1 LEU 34 HB2 -0.09 -0.04 -0.03 -0.04 1.64 1.43 1ib5A1 LEU 34 HB3 -0.07 0.09 0.03 -0.04 1.64 1.65 1ib5A1 LEU 34 HG -0.04 -0.17 -0.15 -0.04 1.64 1.25 1ib5A1 LEU 34 HD13 -0.09 0.01 -0.20 -0.04 0.93 0.61 1ib5A1 LEU 34 HD23 -0.01 -0.00 -0.43 -0.04 0.89 0.40 1ib5A1 ALA 35 H -0.05 0.73 0.42 -0.55 8.40 8.95 1ib5A1 ALA 35 HA -0.06 0.25 0.72 -0.75 4.34 4.50 1ib5A1 ALA 35 HB3 -0.03 -0.01 -0.02 -0.04 1.41 1.30 1ib5A1 ASP 36 H -0.05 0.16 0.18 -0.55 8.40 8.15 1ib5A1 ASP 36 HA -0.04 0.01 0.35 -0.75 4.63 4.20 1ib5A1 ASP 36 HB2 -0.04 0.18 0.09 -0.04 2.71 2.90 1ib5A1 ASP 36 HB3 -0.03 -0.06 0.21 -0.04 2.70 2.78 1ib5A1 LEU 37 H -0.08 0.31 -0.07 -0.55 8.37 7.98 1ib5A1 LEU 37 HA -0.10 0.13 0.82 -0.75 4.35 4.45 1ib5A1 LEU 37 HB2 -0.19 -0.00 -0.26 -0.04 1.64 1.16 1ib5A1 LEU 37 HB3 -0.32 0.07 -0.11 -0.04 1.64 1.24 1ib5A1 LEU 37 HG -0.12 0.12 -0.42 -0.04 1.64 1.17 1ib5A1 LEU 37 HD13 -0.23 -0.02 -0.23 -0.04 0.93 0.41 1ib5A1 LEU 37 HD23 -0.15 0.01 -0.15 -0.04 0.89 0.55 1ib5A1 THR 38 H -0.03 0.11 0.07 -0.55 8.28 7.88 1ib5A1 THR 38 HA -0.00 0.07 0.52 -0.75 4.39 4.23 1ib5A1 THR 38 HB 0.04 0.04 0.05 -0.04 4.32 4.41 1ib5A1 THR 38 HG23 0.02 -0.03 0.02 -0.04 1.22 1.19 1ib5A1 PRO 39 HA -0.11 0.18 0.29 -0.51 4.44 4.29 1ib5A1 PRO 39 HB2 -0.01 -0.08 -0.01 -0.04 2.28 2.14 1ib5A1 PRO 39 HB3 -0.05 -0.04 -0.00 -0.04 2.02 1.89 1ib5A1 PRO 39 HG2 -0.01 -0.03 0.14 -0.04 2.03 2.08 1ib5A1 PRO 39 HG3 -0.04 0.12 0.14 -0.04 2.03 2.21 1ib5A1 PRO 39 HD2 -0.00 0.02 0.18 -0.04 3.68 3.84 1ib5A1 PRO 39 HD3 -0.02 0.15 0.27 -0.04 3.65 4.01 1ib5A1 GLY 40 H -0.14 0.35 0.27 -0.55 8.43 8.36 1ib5A1 GLY 40 HA2 0.04 -0.09 0.32 -0.51 4.01 3.78 1ib5A1 GLY 40 HA3 -0.04 0.24 0.85 -0.51 4.01 4.55 1ib5A1 MET 41 H -0.01 0.09 0.15 -0.55 8.47 8.15 1ib5A1 MET 41 HA 0.11 0.21 0.76 -0.75 4.52 4.85 1ib5A1 MET 41 HB2 0.02 -0.07 0.10 -0.04 2.15 2.16 1ib5A1 MET 41 HB3 0.05 0.00 -0.09 -0.04 2.03 1.96 1ib5A1 MET 41 HG2 0.17 -0.08 -0.08 -0.04 2.63 2.61 1ib5A1 MET 41 HG3 0.10 -0.01 -0.03 -0.04 2.56 2.57 1ib5A1 MET 41 HE3 0.11 0.02 -0.07 -0.04 2.10 2.11 1ib5A1 HIS 42 H 0.11 0.67 0.26 -0.55 8.41 8.90 1ib5A1 HIS 42 HA -0.02 0.40 0.86 -0.75 4.63 5.12 1ib5A1 HIS 42 HB2 -0.09 -0.05 0.04 -0.04 3.26 3.12 1ib5A1 HIS 42 HB3 -0.03 0.07 -0.02 -0.04 3.20 3.17 1ib5A1 HIS 42 HD2 -0.10 0.02 -0.44 -0.04 6.97 6.41 1ib5A1 HIS 42 HE1 -0.03 -0.19 0.06 -0.04 7.75 7.54 1ib5A1 GLY 43 H 0.01 0.67 0.18 -0.55 8.43 8.75 1ib5A1 GLY 43 HA2 -0.12 -0.06 0.31 -0.51 4.01 3.63 1ib5A1 GLY 43 HA3 -0.21 0.05 0.25 -0.51 4.01 3.58 1ib5A1 PHE 44 H -0.24 0.19 0.10 -0.55 8.34 7.84 1ib5A1 PHE 44 HA -0.21 0.28 0.98 -0.75 4.62 4.91 1ib5A1 PHE 44 HB2 -0.09 -0.05 -0.07 -0.04 3.15 2.91 1ib5A1 PHE 44 HB3 -0.11 0.21 0.06 -0.04 3.06 3.19 1ib5A1 PHE 44 HD2 -0.12 0.21 -0.00 -0.04 7.28 7.33 1ib5A1 PHE 44 HE2 -0.14 -0.04 -0.16 -0.04 7.38 7.00 1ib5A1 PHE 44 HZ -0.07 -0.07 -0.18 -0.04 7.32 6.96 1ib5A1 HIS 45 H -0.13 0.53 0.26 -0.55 8.41 8.54 1ib5A1 HIS 45 HA -0.31 0.21 1.07 -0.75 4.63 4.85 1ib5A1 HIS 45 HB2 -0.07 -0.04 -0.15 -0.04 3.26 2.96 1ib5A1 HIS 45 HB3 -0.57 0.07 0.07 -0.04 3.20 2.73 1ib5A1 HIS 45 HD2 -0.09 0.17 -0.00 -0.04 6.97 7.00 1ib5A1 HIS 45 HE1 -0.42 0.04 -0.05 -0.04 7.75 7.27 1ib5A1 ILE 46 H -0.11 0.51 0.35 -0.55 8.25 8.45 1ib5A1 ILE 46 HA -0.03 0.20 0.92 -0.75 4.18 4.51 1ib5A1 ILE 46 HB -0.05 -0.10 0.20 -0.04 1.89 1.90 1ib5A1 ILE 46 HG12 -0.22 -0.02 -0.08 -0.04 1.49 1.12 1ib5A1 ILE 46 HG13 -0.02 -0.01 -0.06 -0.04 1.21 1.09 1ib5A1 ILE 46 HG23 -0.21 0.02 -0.12 -0.04 0.93 0.57 1ib5A1 ILE 46 HD13 -0.04 0.01 -0.13 -0.04 0.88 0.68 1ib5A1 HIS 47 H 0.19 0.80 0.34 -0.55 8.41 9.19 1ib5A1 HIS 47 HA 0.09 0.02 1.05 -0.75 4.63 5.03 1ib5A1 HIS 47 HB2 0.07 0.02 0.03 -0.04 3.26 3.34 1ib5A1 HIS 47 HB3 0.09 0.14 -0.10 -0.04 3.20 3.29 1ib5A1 HIS 47 HD2 0.10 -0.00 -0.56 -0.04 6.97 6.47 1ib5A1 HIS 47 HE1 0.28 -0.07 -0.14 -0.04 7.75 7.78 1ib5A1 GLN 48 H 0.14 0.67 0.06 -0.55 8.47 8.80 1ib5A1 GLN 48 HA 0.28 -0.04 0.35 -0.75 4.36 4.19 1ib5A1 GLN 48 HB2 0.08 -0.03 -0.08 -0.04 2.15 2.08 1ib5A1 GLN 48 HB3 0.11 0.03 0.18 -0.04 2.02 2.30 1ib5A1 GLN 48 HG2 0.08 -0.08 -0.03 -0.04 2.40 2.33 1ib5A1 GLN 48 HG3 0.13 0.04 -0.24 -0.04 2.39 2.28 1ib5A1 GLN 48 HE21 0.35 -0.02 0.00 -0.04 6.97 7.25 1ib5A1 GLN 48 HE22 0.23 0.04 -0.03 -0.04 7.69 7.89 1ib5A1 ASN 49 H 0.13 0.98 0.25 -0.55 8.53 9.34 1ib5A1 ASN 49 HA 0.04 0.15 0.83 -0.75 4.76 5.02 1ib5A1 ASN 49 HB2 0.05 0.06 0.06 -0.04 2.88 3.01 1ib5A1 ASN 49 HB3 0.02 -0.10 -0.01 -0.04 2.79 2.66 1ib5A1 ASN 49 HD21 0.05 -0.18 -0.10 -0.04 7.03 6.75 1ib5A1 ASN 49 HD22 0.05 0.72 -0.14 -0.04 7.74 8.33 1ib5A1 GLY 50 H -0.04 0.14 0.16 -0.55 8.43 8.14 1ib5A1 GLY 50 HA2 -0.01 0.02 0.24 -0.51 4.01 3.76 1ib5A1 GLY 50 HA3 -0.05 0.09 0.28 -0.51 4.01 3.82 1ib5A1 SER 51 H 0.01 0.65 -0.24 -0.55 8.46 8.34 1ib5A1 SER 51 HA -0.01 0.05 0.50 -0.75 4.49 4.28 1ib5A1 SER 51 HB2 -0.00 0.15 -0.26 -0.04 3.95 3.79 1ib5A1 SER 51 HB3 0.01 0.09 -0.39 -0.04 3.93 3.59 1ib5A1 CYS 52 H -0.01 0.12 0.06 -0.55 8.50 8.12 1ib5A1 CYS 52 HA -0.03 0.27 0.85 -0.75 4.58 4.91 1ib5A1 CYS 52 HB2 -0.02 -0.01 -0.06 -0.04 2.97 2.85 1ib5A1 CYS 52 HB3 -0.03 0.02 0.06 -0.04 2.97 2.97 1ib5A1 ALA 53 H -0.01 -0.00 -0.04 -0.55 8.40 7.81 1ib5A1 ALA 53 HA -0.01 0.10 0.42 -0.75 4.34 4.09 1ib5A1 ALA 53 HB3 -0.01 0.01 0.09 -0.04 1.41 1.47 1ib5A1 SER 54 H -0.01 0.12 0.17 -0.55 8.46 8.19 1ib5A1 SER 54 HA -0.02 0.04 0.80 -0.75 4.49 4.56 1ib5A1 SER 54 HB2 -0.01 0.01 0.06 -0.04 3.95 3.96 1ib5A1 SER 54 HB3 -0.01 0.00 0.07 -0.04 3.93 3.95 1ib5A1 SER 55 H -0.01 0.42 0.33 -0.55 8.46 8.65 1ib5A1 SER 55 HA -0.00 0.15 0.61 -0.75 4.49 4.49 1ib5A1 SER 55 HB2 0.00 0.06 -0.02 -0.04 3.95 3.95 1ib5A1 SER 55 HB3 0.00 -0.09 -0.56 -0.04 3.93 3.24 1ib5A1 GLU 56 H 0.00 0.19 0.15 -0.55 8.60 8.39 1ib5A1 GLU 56 HA -0.00 0.34 0.97 -0.75 4.29 4.85 1ib5A1 GLU 56 HB2 -0.00 0.02 -0.08 -0.04 2.09 1.98 1ib5A1 GLU 56 HB3 0.00 -0.01 0.05 -0.04 1.99 1.99 1ib5A1 GLU 56 HG2 -0.00 0.00 -0.05 -0.04 2.34 2.25 1ib5A1 GLU 56 HG3 -0.00 0.05 -0.10 -0.04 2.34 2.24 1ib5A1 LYS 57 H -0.00 0.55 0.11 -0.55 8.42 8.53 1ib5A1 LYS 57 HA 0.00 0.07 0.64 -0.75 4.32 4.29 1ib5A1 LYS 57 HB2 0.00 0.08 -0.34 -0.04 1.87 1.57 1ib5A1 LYS 57 HB3 0.00 0.01 -0.03 -0.04 1.79 1.73 1ib5A1 LYS 57 HG2 0.00 0.01 -0.08 -0.04 1.46 1.35 1ib5A1 LYS 57 HG3 0.00 -0.01 -0.19 -0.04 1.46 1.22 1ib5A1 LYS 57 HD2 0.00 -0.06 0.09 -0.04 1.69 1.68 1ib5A1 LYS 57 HD3 0.00 0.05 0.02 -0.04 1.68 1.71 1ib5A1 LYS 57 HE2 0.00 0.00 -0.04 -0.04 2.99 2.92 1ib5A1 LYS 57 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.89 1ib5A1 ASP 58 H 0.00 0.18 0.09 -0.55 8.40 8.12 1ib5A1 ASP 58 HA 0.00 0.05 0.34 -0.75 4.63 4.26 1ib5A1 ASP 58 HB2 -0.00 0.18 -0.10 -0.04 2.71 2.74 1ib5A1 ASP 58 HB3 -0.00 0.03 0.23 -0.04 2.70 2.91 1ib5A1 GLY 59 H -0.00 0.01 -0.26 -0.55 8.43 7.64 1ib5A1 GLY 59 HA2 -0.00 -0.02 0.27 -0.51 4.01 3.75 1ib5A1 GLY 59 HA3 -0.00 0.18 0.59 -0.51 4.01 4.26 1ib5A1 LYS 60 H -0.00 0.44 -0.38 -0.55 8.42 7.93 1ib5A1 LYS 60 HA -0.00 0.20 0.94 -0.75 4.32 4.71 1ib5A1 LYS 60 HB2 -0.00 0.08 0.02 -0.04 1.87 1.93 1ib5A1 LYS 60 HB3 -0.00 0.00 0.10 -0.04 1.79 1.85 1ib5A1 LYS 60 HG2 -0.00 0.01 -0.07 -0.04 1.46 1.35 1ib5A1 LYS 60 HG3 -0.00 0.07 -0.17 -0.04 1.46 1.32 1ib5A1 LYS 60 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 1ib5A1 LYS 60 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1ib5A1 LYS 60 HE2 -0.00 0.03 0.02 -0.04 2.99 3.00 1ib5A1 LYS 60 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 1ib5A1 VAL 61 H -0.00 0.15 0.17 -0.55 8.24 8.01 1ib5A1 VAL 61 HA -0.00 0.19 0.86 -0.75 4.13 4.42 1ib5A1 VAL 61 HB -0.01 0.00 0.10 -0.04 2.12 2.18 1ib5A1 VAL 61 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 1ib5A1 VAL 61 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.87 1ib5A1 VAL 62 H -0.01 0.58 0.28 -0.55 8.24 8.54 1ib5A1 VAL 62 HA -0.01 0.19 0.93 -0.75 4.13 4.48 1ib5A1 VAL 62 HB -0.00 -0.12 0.06 -0.04 2.12 2.02 1ib5A1 VAL 62 HG13 -0.01 0.03 -0.20 -0.04 0.97 0.75 1ib5A1 VAL 62 HG23 -0.00 0.03 -0.33 -0.04 0.95 0.60 1ib5A1 LEU 63 H -0.02 0.19 0.05 -0.55 8.37 8.05 1ib5A1 LEU 63 HA -0.02 -0.03 0.45 -0.75 4.35 3.98 1ib5A1 LEU 63 HB2 -0.03 -0.01 0.16 -0.04 1.64 1.72 1ib5A1 LEU 63 HB3 -0.04 0.09 -0.03 -0.04 1.64 1.61 1ib5A1 LEU 63 HG -0.02 0.06 0.01 -0.04 1.64 1.65 1ib5A1 LEU 63 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.81 1ib5A1 LEU 63 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.66 1ib5A1 GLY 64 H -0.03 0.13 0.07 -0.55 8.43 8.05 1ib5A1 GLY 64 HA2 -0.04 0.23 0.21 -0.51 4.01 3.89 1ib5A1 GLY 64 HA3 -0.08 0.05 0.39 -0.51 4.01 3.86 1ib5A1 GLY 65 H -0.02 0.30 -0.09 -0.55 8.43 8.08 1ib5A1 GLY 65 HA2 -0.00 0.13 0.33 -0.51 4.01 3.96 1ib5A1 GLY 65 HA3 -0.00 -0.02 0.17 -0.51 4.01 3.64 1ib5A1 ALA 66 H -0.01 0.42 -0.45 -0.55 8.40 7.82 1ib5A1 ALA 66 HA 0.01 0.04 0.28 -0.75 4.34 3.92 1ib5A1 ALA 66 HB3 0.00 0.02 -0.21 -0.04 1.41 1.18 1ib5A1 ALA 67 H -0.00 0.26 -0.56 -0.55 8.40 7.55 1ib5A1 ALA 67 HA 0.05 0.02 0.35 -0.75 4.34 4.00 1ib5A1 ALA 67 HB3 -0.01 0.06 0.09 -0.04 1.41 1.51 1ib5A1 GLY 68 H 0.07 0.28 -0.56 -0.55 8.43 7.68 1ib5A1 GLY 68 HA2 0.06 0.02 0.25 -0.51 4.01 3.83 1ib5A1 GLY 68 HA3 0.08 0.02 0.57 -0.51 4.01 4.18 1ib5A1 GLY 69 H 0.03 0.05 0.12 -0.55 8.43 8.08 1ib5A1 GLY 69 HA2 -0.05 0.13 0.48 -0.51 4.01 4.06 1ib5A1 GLY 69 HA3 -0.12 -0.03 0.36 -0.51 4.01 3.72 1ib5A1 HIS 70 H -0.46 0.03 0.09 -0.55 8.41 7.53 1ib5A1 HIS 70 HA -0.56 0.25 0.57 -0.75 4.63 4.14 1ib5A1 HIS 70 HB2 -1.06 -0.11 0.02 -0.04 3.26 2.06 1ib5A1 HIS 70 HB3 -0.39 0.07 -0.01 -0.04 3.20 2.82 1ib5A1 HIS 70 HD2 -1.15 0.07 -0.26 -0.04 6.97 5.59 1ib5A1 HIS 70 HE1 -0.99 0.02 -0.02 -0.04 7.75 6.72 1ib5A1 TYR 71 H -0.00 0.66 0.23 -0.55 8.29 8.63 1ib5A1 TYR 71 HA -0.13 0.06 0.32 -0.75 4.56 4.06 1ib5A1 TYR 71 HB2 -0.19 0.17 -0.23 -0.04 3.06 2.76 1ib5A1 TYR 71 HB3 -0.15 -0.12 0.10 -0.04 2.98 2.78 1ib5A1 TYR 71 HD2 -0.19 -0.00 -0.15 -0.04 7.15 6.77 1ib5A1 TYR 71 HE2 -0.09 0.01 -0.06 -0.04 6.85 6.67 1ib5A1 ASP 72 H -0.23 0.24 0.09 -0.55 8.40 7.95 1ib5A1 ASP 72 HA -0.22 -0.02 0.84 -0.75 4.63 4.48 1ib5A1 ASP 72 HB2 -0.07 0.16 -0.15 -0.04 2.71 2.61 1ib5A1 ASP 72 HB3 -0.14 0.07 0.23 -0.04 2.70 2.82 1ib5A1 PRO 73 HA -0.33 0.12 0.43 -0.51 4.44 4.16 1ib5A1 PRO 73 HB2 -0.21 0.05 0.02 -0.04 2.28 2.10 1ib5A1 PRO 73 HB3 -0.17 0.08 0.08 -0.04 2.02 1.98 1ib5A1 PRO 73 HG2 -0.64 0.12 0.03 -0.04 2.03 1.50 1ib5A1 PRO 73 HG3 -1.49 0.11 0.02 -0.04 2.03 0.63 1ib5A1 PRO 73 HD2 -0.46 0.06 0.13 -0.04 3.68 3.36 1ib5A1 PRO 73 HD3 -1.20 0.10 -0.34 -0.04 3.65 2.17 1ib5A1 GLU 74 H -0.19 0.05 -0.24 -0.55 8.60 7.68 1ib5A1 GLU 74 HA 0.04 0.21 0.61 -0.75 4.29 4.39 1ib5A1 GLU 74 HB2 -0.05 -0.02 -0.01 -0.04 2.09 1.96 1ib5A1 GLU 74 HB3 -0.00 0.05 0.05 -0.04 1.99 2.05 1ib5A1 GLU 74 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.31 1ib5A1 GLU 74 HG3 -0.05 -0.08 -0.11 -0.04 2.34 2.06 1ib5A1 HIS 75 H -0.37 0.40 -0.53 -0.55 8.41 7.37 1ib5A1 HIS 75 HA -0.00 -0.03 0.32 -0.75 4.63 4.16 1ib5A1 HIS 75 HB2 -0.01 0.15 -0.05 -0.04 3.26 3.32 1ib5A1 HIS 75 HB3 -0.00 -0.05 0.11 -0.04 3.20 3.22 1ib5A1 HIS 75 HD2 -0.02 0.02 -0.14 -0.04 6.97 6.79 1ib5A1 HIS 75 HE1 0.01 -0.04 0.01 -0.04 7.75 7.68 1ib5A1 THR 76 H 0.01 -0.04 -0.15 -0.55 8.28 7.54 1ib5A1 THR 76 HA 0.01 0.28 0.57 -0.75 4.39 4.49 1ib5A1 THR 76 HB -0.06 0.15 -0.29 -0.04 4.32 4.08 1ib5A1 THR 76 HG23 -0.03 0.01 -0.25 -0.04 1.22 0.91 1ib5A1 ASN 77 H 0.07 -0.03 -0.07 -0.55 8.53 7.96 1ib5A1 ASN 77 HA 0.12 -0.03 0.26 -0.75 4.76 4.35 1ib5A1 ASN 77 HB2 0.02 0.23 -0.33 -0.04 2.88 2.76 1ib5A1 ASN 77 HB3 0.02 -0.03 0.20 -0.04 2.79 2.95 1ib5A1 ASN 77 HD21 0.08 0.01 -0.11 -0.04 7.03 6.97 1ib5A1 ASN 77 HD22 0.06 0.13 -0.52 -0.04 7.74 7.37 1ib5A1 LYS 78 H -0.28 0.05 -0.22 -0.55 8.42 7.42 1ib5A1 LYS 78 HA -0.13 0.11 0.74 -0.75 4.32 4.29 1ib5A1 LYS 78 HB2 -0.17 0.07 -0.02 -0.04 1.87 1.71 1ib5A1 LYS 78 HB3 -0.12 -0.00 0.04 -0.04 1.79 1.67 1ib5A1 LYS 78 HG2 -0.05 0.01 -0.07 -0.04 1.46 1.31 1ib5A1 LYS 78 HG3 -0.06 0.32 -0.40 -0.04 1.46 1.28 1ib5A1 LYS 78 HD2 -0.05 0.18 0.02 -0.04 1.69 1.80 1ib5A1 LYS 78 HD3 -0.04 -0.08 0.00 -0.04 1.68 1.52 1ib5A1 LYS 78 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.88 1ib5A1 LYS 78 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.88 1ib5A1 HIS 79 H -0.09 0.15 0.11 -0.55 8.41 8.04 1ib5A1 HIS 79 HA -0.33 0.13 0.78 -0.75 4.63 4.45 1ib5A1 HIS 79 HB2 0.04 -0.02 0.00 -0.04 3.26 3.24 1ib5A1 HIS 79 HB3 -0.08 -0.08 -0.07 -0.04 3.20 2.92 1ib5A1 HIS 79 HD2 -0.11 -0.02 -0.22 -0.04 6.97 6.57 1ib5A1 HIS 79 HE1 -0.37 0.09 -0.04 -0.04 7.75 7.39 1ib5A1 GLY 80 H -0.64 0.23 -0.00 -0.55 8.43 7.47 1ib5A1 GLY 80 HA2 -0.39 0.31 0.28 -0.51 4.01 3.70 1ib5A1 GLY 80 HA3 -0.22 -0.02 0.24 -0.51 4.01 3.51 1ib5A1 PHE 81 H 0.01 0.06 0.09 -0.55 8.34 7.94 1ib5A1 PHE 81 HA -0.49 0.23 0.66 -0.75 4.62 4.26 1ib5A1 PHE 81 HB2 -0.57 -0.07 0.04 -0.04 3.15 2.51 1ib5A1 PHE 81 HB3 -1.43 -0.01 0.12 -0.04 3.06 1.70 1ib5A1 PHE 81 HD2 -0.41 -0.03 0.04 -0.04 7.28 6.84 1ib5A1 PHE 81 HE2 -0.00 -0.02 0.00 -0.04 7.38 7.32 1ib5A1 PHE 81 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.30 1ib5A1 PRO 82 HA -0.04 0.34 0.66 -0.51 4.44 4.89 1ib5A1 PRO 82 HB2 0.06 -0.03 0.08 -0.04 2.28 2.35 1ib5A1 PRO 82 HB3 0.04 0.10 0.26 -0.04 2.02 2.39 1ib5A1 PRO 82 HG2 0.01 -0.02 -0.02 -0.04 2.03 1.96 1ib5A1 PRO 82 HG3 0.00 0.17 -0.45 -0.04 2.03 1.71 1ib5A1 PRO 82 HD2 -0.51 0.04 0.18 -0.04 3.68 3.34 1ib5A1 PRO 82 HD3 -0.58 0.11 0.15 -0.04 3.65 3.30 1ib5A1 TYR 83 H -0.63 0.00 -0.32 -0.55 8.29 6.78 1ib5A1 TYR 83 HA 0.01 0.26 0.89 -0.75 4.56 4.97 1ib5A1 TYR 83 HB2 -0.04 -0.01 0.18 -0.04 3.06 3.15 1ib5A1 TYR 83 HB3 -0.01 0.05 -0.02 -0.04 2.98 2.96 1ib5A1 TYR 83 HD2 -0.08 0.03 -0.09 -0.04 7.15 6.97 1ib5A1 TYR 83 HE2 -0.33 0.01 -0.00 -0.04 6.85 6.49 1ib5A1 THR 84 H -0.04 0.42 -0.31 -0.55 8.28 7.80 1ib5A1 THR 84 HA 0.05 0.14 0.81 -0.75 4.39 4.64 1ib5A1 THR 84 HB 0.03 -0.06 -0.06 -0.04 4.32 4.19 1ib5A1 THR 84 HG23 0.05 0.01 -0.11 -0.04 1.22 1.12 1ib5A1 ASP 85 H 0.02 0.13 0.07 -0.55 8.40 8.07 1ib5A1 ASP 85 HA -0.00 0.25 0.56 -0.75 4.63 4.68 1ib5A1 ASP 85 HB2 0.01 -0.02 0.05 -0.04 2.71 2.70 1ib5A1 ASP 85 HB3 0.00 0.03 0.07 -0.04 2.70 2.76 1ib5A1 ASP 86 H -0.01 0.03 -0.19 -0.55 8.40 7.68 1ib5A1 ASP 86 HA -0.02 0.18 0.56 -0.75 4.63 4.60 1ib5A1 ASP 86 HB2 -0.01 -0.03 0.05 -0.04 2.71 2.68 1ib5A1 ASP 86 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.70 1ib5A1 ASN 87 H -0.05 0.51 -0.55 -0.55 8.53 7.89 1ib5A1 ASN 87 HA -0.17 0.01 0.31 -0.75 4.76 4.15 1ib5A1 ASN 87 HB2 -0.28 -0.07 -0.23 -0.04 2.88 2.27 1ib5A1 ASN 87 HB3 -0.16 0.08 -0.39 -0.04 2.79 2.28 1ib5A1 ASN 87 HD21 -0.11 0.50 -0.13 -0.04 7.03 7.25 1ib5A1 ASN 87 HD22 -0.14 0.01 -0.30 -0.04 7.74 7.27 1ib5A1 HIS 88 H -0.48 0.56 0.21 -0.55 8.41 8.15 1ib5A1 HIS 88 HA -0.10 -0.11 0.48 -0.75 4.63 4.15 1ib5A1 HIS 88 HB2 -0.01 -0.04 0.11 -0.04 3.26 3.28 1ib5A1 HIS 88 HB3 -0.01 0.09 -0.02 -0.04 3.20 3.21 1ib5A1 HIS 88 HD2 -0.05 -0.14 0.01 -0.04 6.97 6.75 1ib5A1 HIS 88 HE1 -0.07 -0.06 -0.23 -0.04 7.75 7.35 1ib5A1 LYS 89 H -0.10 0.00 0.30 -0.55 8.42 8.06 1ib5A1 LYS 89 HA -0.01 0.18 0.48 -0.75 4.32 4.22 1ib5A1 LYS 89 HB2 -0.17 -0.14 0.18 -0.04 1.87 1.70 1ib5A1 LYS 89 HB3 -0.13 -0.01 -0.02 -0.04 1.79 1.59 1ib5A1 LYS 89 HG2 0.04 0.02 0.08 -0.04 1.46 1.56 1ib5A1 LYS 89 HG3 -0.01 0.01 0.12 -0.04 1.46 1.53 1ib5A1 LYS 89 HD2 0.09 -0.07 0.02 -0.04 1.69 1.70 1ib5A1 LYS 89 HD3 0.04 0.26 0.13 -0.04 1.68 2.07 1ib5A1 LYS 89 HE2 -0.04 0.01 0.04 -0.04 2.99 2.96 1ib5A1 LYS 89 HE3 -0.16 -0.12 0.05 -0.04 2.99 2.71 1ib5A1 GLY 90 H 0.03 0.24 -0.40 -0.55 8.43 7.76 1ib5A1 GLY 90 HA2 0.09 0.13 0.52 -0.51 4.01 4.24 1ib5A1 GLY 90 HA3 0.06 -0.01 0.40 -0.51 4.01 3.95 1ib5A1 ASP 91 H 0.01 0.47 -0.50 -0.55 8.40 7.83 1ib5A1 ASP 91 HA -0.00 0.01 0.68 -0.75 4.63 4.56 1ib5A1 ASP 91 HB2 -0.07 0.18 -0.05 -0.04 2.71 2.74 1ib5A1 ASP 91 HB3 -0.10 0.13 -0.11 -0.04 2.70 2.58 1ib5A1 LEU 92 H 0.07 0.28 0.32 -0.55 8.37 8.49 1ib5A1 LEU 92 HA 0.01 0.09 0.68 -0.75 4.35 4.38 1ib5A1 LEU 92 HB2 -0.23 0.32 0.02 -0.04 1.64 1.71 1ib5A1 LEU 92 HB3 -0.22 -0.00 0.04 -0.04 1.64 1.42 1ib5A1 LEU 92 HG -0.29 0.03 -0.05 -0.04 1.64 1.28 1ib5A1 LEU 92 HD13 -1.39 -0.03 -0.28 -0.04 0.93 -0.81 1ib5A1 LEU 92 HD23 -0.19 -0.01 -0.17 -0.04 0.89 0.47 1ib5A1 PRO 93 HA 0.27 -0.01 0.58 -0.51 4.44 4.77 1ib5A1 PRO 93 HB2 0.18 0.06 0.07 -0.04 2.28 2.54 1ib5A1 PRO 93 HB3 0.16 -0.04 0.17 -0.04 2.02 2.27 1ib5A1 PRO 93 HG2 0.16 0.05 0.21 -0.04 2.03 2.40 1ib5A1 PRO 93 HG3 0.12 -0.03 0.15 -0.04 2.03 2.23 1ib5A1 PRO 93 HD2 0.15 0.03 0.10 -0.04 3.68 3.92 1ib5A1 PRO 93 HD3 0.10 0.13 0.23 -0.04 3.65 4.08 1ib5A1 ALA 94 H 0.27 0.01 0.17 -0.55 8.40 8.30 1ib5A1 ALA 94 HA 0.12 0.10 0.44 -0.75 4.34 4.24 1ib5A1 ALA 94 HB3 0.09 -0.02 0.01 -0.04 1.41 1.45 1ib5A1 LEU 95 H 0.02 0.72 0.27 -0.55 8.37 8.84 1ib5A1 LEU 95 HA -0.08 0.15 0.80 -0.75 4.35 4.46 1ib5A1 LEU 95 HB2 -0.74 0.04 0.00 -0.04 1.64 0.90 1ib5A1 LEU 95 HB3 -0.21 -0.01 0.06 -0.04 1.64 1.44 1ib5A1 LEU 95 HG -0.25 0.04 -0.22 -0.04 1.64 1.17 1ib5A1 LEU 95 HD13 -0.55 -0.00 -0.04 -0.04 0.93 0.29 1ib5A1 LEU 95 HD23 -0.55 -0.02 -0.15 -0.04 0.89 0.14 1ib5A1 PHE 96 H 0.14 0.19 0.17 -0.55 8.34 8.28 1ib5A1 PHE 96 HA 0.03 0.21 0.83 -0.75 4.62 4.94 1ib5A1 PHE 96 HB2 0.02 0.00 -0.00 -0.04 3.15 3.12 1ib5A1 PHE 96 HB3 -0.00 -0.01 0.14 -0.04 3.06 3.15 1ib5A1 PHE 96 HD2 0.01 -0.03 -0.12 -0.04 7.28 7.10 1ib5A1 PHE 96 HE2 0.01 -0.05 -0.09 -0.04 7.38 7.21 1ib5A1 PHE 96 HZ 0.01 -0.10 -0.09 -0.04 7.32 7.11 1ib5A1 VAL 97 H -0.59 0.64 0.26 -0.55 8.24 8.00 1ib5A1 VAL 97 HA -0.42 0.18 0.85 -0.75 4.13 3.99 1ib5A1 VAL 97 HB -0.14 0.08 0.00 -0.04 2.12 2.02 1ib5A1 VAL 97 HG13 -0.17 0.02 -0.64 -0.04 0.97 0.14 1ib5A1 VAL 97 HG23 -0.25 -0.00 -0.37 -0.04 0.95 0.29 1ib5A1 SER 98 H -0.35 0.71 0.24 -0.55 8.46 8.51 1ib5A1 SER 98 HA -0.22 0.08 0.38 -0.75 4.49 3.99 1ib5A1 SER 98 HB2 -0.06 -0.02 0.15 -0.04 3.95 3.98 1ib5A1 SER 98 HB3 0.02 -0.19 0.20 -0.04 3.93 3.91 1ib5A1 ALA 99 H 0.04 0.14 0.21 -0.55 8.40 8.23 1ib5A1 ALA 99 HA -0.01 0.17 0.53 -0.75 4.34 4.27 1ib5A1 ALA 99 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 1ib5A1 ASN 100 H -0.01 -0.01 -0.16 -0.55 8.53 7.80 1ib5A1 ASN 100 HA -0.01 0.21 0.62 -0.75 4.76 4.82 1ib5A1 ASN 100 HB2 -0.01 0.06 0.14 -0.04 2.88 3.02 1ib5A1 ASN 100 HB3 -0.00 -0.02 0.06 -0.04 2.79 2.79 1ib5A1 ASN 100 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.94 1ib5A1 ASN 100 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.72 1ib5A1 GLY 101 H -0.06 0.34 -0.73 -0.55 8.43 7.44 1ib5A1 GLY 101 HA2 -0.08 0.29 0.16 -0.51 4.01 3.87 1ib5A1 GLY 101 HA3 -0.05 0.04 0.50 -0.51 4.01 3.99 1ib5A1 LEU 102 H -0.07 -0.11 -0.23 -0.55 8.37 7.42 1ib5A1 LEU 102 HA -0.07 0.37 0.92 -0.75 4.35 4.82 1ib5A1 LEU 102 HB2 -0.03 -0.16 -0.01 -0.04 1.64 1.41 1ib5A1 LEU 102 HB3 -0.03 0.08 -0.01 -0.04 1.64 1.64 1ib5A1 LEU 102 HG -0.02 -0.07 -0.12 -0.04 1.64 1.39 1ib5A1 LEU 102 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 1ib5A1 LEU 102 HD23 -0.03 0.04 -0.13 -0.04 0.89 0.73 1ib5A1 ALA 103 H -0.06 0.57 0.13 -0.55 8.40 8.49 1ib5A1 ALA 103 HA -0.08 0.16 0.92 -0.75 4.34 4.59 1ib5A1 ALA 103 HB3 -0.13 0.00 -0.07 -0.04 1.41 1.17 1ib5A1 THR 104 H 0.04 0.07 0.12 -0.55 8.28 7.97 1ib5A1 THR 104 HA 0.02 0.57 0.72 -0.75 4.39 4.94 1ib5A1 THR 104 HB 0.03 0.01 0.20 -0.04 4.32 4.52 1ib5A1 THR 104 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.03 1ib5A1 ASN 105 H 0.07 0.04 0.13 -0.55 8.53 8.23 1ib5A1 ASN 105 HA 0.07 0.14 0.72 -0.75 4.76 4.93 1ib5A1 ASN 105 HB2 0.19 -0.10 0.13 -0.04 2.88 3.06 1ib5A1 ASN 105 HB3 0.15 -0.01 0.24 -0.04 2.79 3.13 1ib5A1 ASN 105 HD21 0.00 -0.02 0.02 -0.04 7.03 6.99 1ib5A1 ASN 105 HD22 0.05 -0.05 0.03 -0.04 7.74 7.73 1ib5A1 PRO 106 HA 0.12 0.32 0.63 -0.51 4.44 5.00 1ib5A1 PRO 106 HB2 0.08 -0.05 -0.04 -0.04 2.28 2.22 1ib5A1 PRO 106 HB3 0.08 -0.01 -0.04 -0.04 2.02 2.01 1ib5A1 PRO 106 HG2 0.05 -0.03 0.08 -0.04 2.03 2.09 1ib5A1 PRO 106 HG3 0.06 0.06 0.10 -0.04 2.03 2.21 1ib5A1 PRO 106 HD2 0.05 0.01 0.25 -0.04 3.68 3.95 1ib5A1 PRO 106 HD3 0.05 0.45 0.54 -0.04 3.65 4.65 1ib5A1 VAL 107 H 0.23 0.54 0.36 -0.55 8.24 8.83 1ib5A1 VAL 107 HA 0.15 0.13 0.94 -0.75 4.13 4.60 1ib5A1 VAL 107 HB 0.27 0.03 0.07 -0.04 2.12 2.45 1ib5A1 VAL 107 HG13 0.28 -0.00 -0.13 -0.04 0.97 1.08 1ib5A1 VAL 107 HG23 0.14 0.05 -0.09 -0.04 0.95 1.01 1ib5A1 LEU 108 H 0.17 0.18 0.20 -0.55 8.37 8.36 1ib5A1 LEU 108 HA 0.20 0.31 1.08 -0.75 4.35 5.19 1ib5A1 LEU 108 HB2 0.11 -0.04 -0.11 -0.04 1.64 1.57 1ib5A1 LEU 108 HB3 0.12 -0.03 0.08 -0.04 1.64 1.76 1ib5A1 LEU 108 HG 0.13 0.03 -0.38 -0.04 1.64 1.37 1ib5A1 LEU 108 HD13 0.12 0.04 -0.41 -0.04 0.93 0.65 1ib5A1 LEU 108 HD23 0.08 -0.01 -0.11 -0.04 0.89 0.81 1ib5A1 ALA 109 H 0.20 0.64 0.21 -0.55 8.40 8.91 1ib5A1 ALA 109 HA 0.15 0.22 0.91 -0.75 4.34 4.87 1ib5A1 ALA 109 HB3 0.29 -0.01 0.09 -0.04 1.41 1.74 1ib5A1 PRO 110 HA 0.11 0.33 0.72 -0.51 4.44 5.09 1ib5A1 PRO 110 HB2 0.10 0.04 0.09 -0.04 2.28 2.47 1ib5A1 PRO 110 HB3 0.09 0.02 0.15 -0.04 2.02 2.24 1ib5A1 PRO 110 HG2 0.13 -0.01 0.02 -0.04 2.03 2.13 1ib5A1 PRO 110 HG3 0.10 0.00 -0.00 -0.04 2.03 2.09 1ib5A1 PRO 110 HD2 0.12 0.31 0.24 -0.04 3.68 4.30 1ib5A1 PRO 110 HD3 0.14 0.27 -0.02 -0.04 3.65 3.99 1ib5A1 ARG 111 H 0.09 0.22 -0.04 -0.55 8.46 8.18 1ib5A1 ARG 111 HA 0.06 0.13 0.65 -0.75 4.34 4.43 1ib5A1 ARG 111 HB2 0.05 0.11 0.10 -0.04 1.90 2.12 1ib5A1 ARG 111 HB3 0.04 -0.07 0.19 -0.04 1.80 1.92 1ib5A1 ARG 111 HG2 0.05 -0.05 -0.08 -0.04 1.67 1.55 1ib5A1 ARG 111 HG3 0.06 0.19 0.04 -0.04 1.67 1.92 1ib5A1 ARG 111 HD2 0.02 -0.06 -0.02 -0.04 3.22 3.11 1ib5A1 ARG 111 HD3 0.03 -0.16 -0.37 -0.04 3.22 2.68 1ib5A1 LEU 112 H 0.09 0.24 -0.42 -0.55 8.37 7.74 1ib5A1 LEU 112 HA 0.09 0.24 1.07 -0.75 4.35 4.99 1ib5A1 LEU 112 HB2 0.13 0.00 0.02 -0.04 1.64 1.76 1ib5A1 LEU 112 HB3 0.10 -0.03 -0.03 -0.04 1.64 1.63 1ib5A1 LEU 112 HG 0.12 0.04 -0.22 -0.04 1.64 1.54 1ib5A1 LEU 112 HD13 0.18 -0.01 -0.08 -0.04 0.93 0.99 1ib5A1 LEU 112 HD23 0.18 0.02 -0.07 -0.04 0.89 0.97 1ib5A1 THR 113 H 0.06 0.28 0.16 -0.55 8.28 8.23 1ib5A1 THR 113 HA 0.01 0.18 0.75 -0.75 4.39 4.58 1ib5A1 THR 113 HB 0.02 -0.07 0.04 -0.04 4.32 4.27 1ib5A1 THR 113 HG23 0.03 0.04 -0.21 -0.04 1.22 1.04 1ib5A1 LEU 114 H -0.01 0.18 0.08 -0.55 8.37 8.07 1ib5A1 LEU 114 HA -0.03 0.11 0.35 -0.75 4.35 4.03 1ib5A1 LEU 114 HB2 -0.02 -0.05 0.14 -0.04 1.64 1.67 1ib5A1 LEU 114 HB3 -0.02 0.10 -0.09 -0.04 1.64 1.59 1ib5A1 LEU 114 HG -0.06 -0.04 -0.15 -0.04 1.64 1.35 1ib5A1 LEU 114 HD13 -0.04 0.02 0.01 -0.04 0.93 0.88 1ib5A1 LEU 114 HD23 -0.08 0.00 -0.14 -0.04 0.89 0.64 1ib5A1 LYS 115 H 0.00 0.08 -0.07 -0.55 8.42 7.89 1ib5A1 LYS 115 HA 0.01 0.08 0.33 -0.75 4.32 3.99 1ib5A1 LYS 115 HB2 0.02 -0.02 0.01 -0.04 1.87 1.84 1ib5A1 LYS 115 HB3 0.02 0.06 0.01 -0.04 1.79 1.83 1ib5A1 LYS 115 HG2 0.00 0.04 0.05 -0.04 1.46 1.51 1ib5A1 LYS 115 HG3 0.01 -0.08 0.07 -0.04 1.46 1.42 1ib5A1 LYS 115 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1ib5A1 LYS 115 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 1ib5A1 LYS 115 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1ib5A1 LYS 115 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1ib5A1 GLU 116 H 0.04 0.06 -0.39 -0.55 8.60 7.76 1ib5A1 GLU 116 HA 0.07 0.13 0.50 -0.75 4.29 4.23 1ib5A1 GLU 116 HB2 0.15 0.02 0.09 -0.04 2.09 2.31 1ib5A1 GLU 116 HB3 0.09 -0.08 0.04 -0.04 1.99 1.99 1ib5A1 GLU 116 HG2 0.06 0.10 0.06 -0.04 2.34 2.52 1ib5A1 GLU 116 HG3 0.04 0.09 -0.28 -0.04 2.34 2.15 1ib5A1 LEU 117 H 0.01 0.38 -0.27 -0.55 8.37 7.94 1ib5A1 LEU 117 HA -0.10 0.09 0.53 -0.75 4.35 4.12 1ib5A1 LEU 117 HB2 -0.00 0.13 0.11 -0.04 1.64 1.84 1ib5A1 LEU 117 HB3 0.02 -0.06 -0.07 -0.04 1.64 1.48 1ib5A1 LEU 117 HG 0.00 0.08 -0.04 -0.04 1.64 1.63 1ib5A1 LEU 117 HD13 0.06 -0.03 -0.14 -0.04 0.93 0.78 1ib5A1 LEU 117 HD23 -0.08 0.01 -0.08 -0.04 0.89 0.70 1ib5A1 LYS 118 H 0.02 0.18 -0.14 -0.55 8.42 7.93 1ib5A1 LYS 118 HA 0.00 0.07 0.35 -0.75 4.32 3.98 1ib5A1 LYS 118 HB2 -0.00 0.05 0.04 -0.04 1.87 1.92 1ib5A1 LYS 118 HB3 -0.01 -0.08 0.06 -0.04 1.79 1.71 1ib5A1 LYS 118 HG2 -0.00 0.04 -0.04 -0.04 1.46 1.42 1ib5A1 LYS 118 HG3 0.00 0.07 0.05 -0.04 1.46 1.54 1ib5A1 LYS 118 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 1ib5A1 LYS 118 HD3 -0.00 -0.07 -0.00 -0.04 1.68 1.57 1ib5A1 LYS 118 HE2 -0.00 0.04 -0.06 -0.04 2.99 2.93 1ib5A1 LYS 118 HE3 -0.00 -0.04 -0.08 -0.04 2.99 2.82 1ib5A1 GLY 119 H -0.04 0.62 0.39 -0.55 8.43 8.84 1ib5A1 GLY 119 HA2 -0.10 -0.09 0.43 -0.51 4.01 3.74 1ib5A1 GLY 119 HA3 -0.20 0.07 0.61 -0.51 4.01 3.98 1ib5A1 HIS 120 H -0.02 0.29 -0.15 -0.55 8.41 7.99 1ib5A1 HIS 120 HA -0.03 0.21 0.65 -0.75 4.63 4.70 1ib5A1 HIS 120 HB2 -0.15 0.16 0.08 -0.04 3.26 3.30 1ib5A1 HIS 120 HB3 -0.12 0.05 0.12 -0.04 3.20 3.20 1ib5A1 HIS 120 HD2 -0.24 0.17 -0.09 -0.04 6.97 6.77 1ib5A1 HIS 120 HE1 0.13 -0.15 0.05 -0.04 7.75 7.73 1ib5A1 ALA 121 H 0.13 0.39 0.11 -0.55 8.40 8.49 1ib5A1 ALA 121 HA 0.04 0.13 1.23 -0.75 4.34 4.98 1ib5A1 ALA 121 HB3 0.03 -0.03 -0.06 -0.04 1.41 1.30 1ib5A1 ILE 122 H 0.03 0.67 0.35 -0.55 8.25 8.75 1ib5A1 ILE 122 HA -0.04 0.15 0.77 -0.75 4.18 4.30 1ib5A1 ILE 122 HB 0.07 -0.07 0.02 -0.04 1.89 1.87 1ib5A1 ILE 122 HG12 0.04 0.02 -0.12 -0.04 1.49 1.39 1ib5A1 ILE 122 HG13 0.07 -0.01 -0.08 -0.04 1.21 1.15 1ib5A1 ILE 122 HG23 -0.03 0.01 -0.18 -0.04 0.93 0.69 1ib5A1 ILE 122 HD13 0.20 -0.01 -0.17 -0.04 0.88 0.85 1ib5A1 MET 123 H -0.00 0.73 0.40 -0.55 8.47 9.05 1ib5A1 MET 123 HA -0.02 0.22 1.14 -0.75 4.52 5.10 1ib5A1 MET 123 HB2 -0.26 0.01 -0.18 -0.04 2.15 1.67 1ib5A1 MET 123 HB3 0.14 -0.06 -0.02 -0.04 2.03 2.05 1ib5A1 MET 123 HG2 -0.44 -0.03 -0.13 -0.04 2.63 1.99 1ib5A1 MET 123 HG3 -0.23 0.00 -0.13 -0.04 2.56 2.15 1ib5A1 MET 123 HE3 -0.38 0.01 -0.04 -0.04 2.10 1.64 1ib5A1 ILE 124 H -0.01 0.69 0.37 -0.55 8.25 8.75 1ib5A1 ILE 124 HA 0.19 0.36 1.07 -0.75 4.18 5.04 1ib5A1 ILE 124 HB -0.01 -0.18 0.16 -0.04 1.89 1.82 1ib5A1 ILE 124 HG12 0.11 0.11 -0.08 -0.04 1.49 1.58 1ib5A1 ILE 124 HG13 0.16 -0.08 -0.46 -0.04 1.21 0.79 1ib5A1 ILE 124 HG23 -0.07 0.03 -0.13 -0.04 0.93 0.71 1ib5A1 ILE 124 HD13 -0.10 -0.02 -0.19 -0.04 0.88 0.54 1ib5A1 HIS 125 H 0.28 0.61 0.23 -0.55 8.41 8.98 1ib5A1 HIS 125 HA 0.04 0.06 1.04 -0.75 4.63 5.01 1ib5A1 HIS 125 HB2 0.03 -0.06 0.15 -0.04 3.26 3.34 1ib5A1 HIS 125 HB3 0.05 0.34 0.14 -0.04 3.20 3.69 1ib5A1 HIS 125 HD2 0.01 0.03 -0.39 -0.04 6.97 6.57 1ib5A1 HIS 125 HE1 0.27 -0.06 -0.15 -0.04 7.75 7.76 1ib5A1 ALA 126 H 0.13 0.46 0.26 -0.55 8.40 8.71 1ib5A1 ALA 126 HA 0.19 0.08 0.66 -0.75 4.34 4.52 1ib5A1 ALA 126 HB3 0.04 -0.05 0.07 -0.04 1.41 1.43 1ib5A1 GLY 127 H 0.06 0.52 0.21 -0.55 8.43 8.68 1ib5A1 GLY 127 HA2 -0.08 0.08 0.66 -0.51 4.01 4.16 1ib5A1 GLY 127 HA3 -0.02 0.12 0.38 -0.51 4.01 3.98 1ib5A1 GLY 128 H -0.06 0.03 0.04 -0.55 8.43 7.89 1ib5A1 GLY 128 HA2 -0.08 0.20 0.32 -0.51 4.01 3.94 1ib5A1 GLY 128 HA3 -0.06 -0.07 0.26 -0.51 4.01 3.64 1ib5A1 ASP 129 H -0.06 0.19 -0.05 -0.55 8.40 7.93 1ib5A1 ASP 129 HA -0.09 0.18 0.59 -0.75 4.63 4.55 1ib5A1 ASP 129 HB2 -0.07 0.08 -0.26 -0.04 2.71 2.42 1ib5A1 ASP 129 HB3 -0.22 -0.01 0.03 -0.04 2.70 2.46 1ib5A1 ASN 130 H -0.08 0.30 0.19 -0.55 8.53 8.39 1ib5A1 ASN 130 HA -0.02 0.19 0.77 -0.75 4.76 4.95 1ib5A1 ASN 130 HB2 0.02 0.02 0.15 -0.04 2.88 3.02 1ib5A1 ASN 130 HB3 -0.01 0.01 0.04 -0.04 2.79 2.78 1ib5A1 ASN 130 HD21 -0.00 0.45 0.05 -0.04 7.03 7.49 1ib5A1 ASN 130 HD22 0.01 -0.06 0.06 -0.04 7.74 7.71 1ib5A1 HIS 131 H -0.37 0.03 -0.44 -0.55 8.41 7.09 1ib5A1 HIS 131 HA -0.32 0.05 0.16 -0.75 4.63 3.77 1ib5A1 HIS 131 HB2 -1.39 0.07 -0.24 -0.04 3.26 1.67 1ib5A1 HIS 131 HB3 -1.26 -0.09 -0.47 -0.04 3.20 1.34 1ib5A1 HIS 131 HD2 -0.25 0.24 0.05 -0.04 6.97 6.97 1ib5A1 HIS 131 HE1 0.06 -0.08 0.06 -0.04 7.75 7.75 1ib5A1 SER 132 H 0.07 0.15 -0.11 -0.55 8.46 8.03 1ib5A1 SER 132 HA -0.07 0.26 0.51 -0.75 4.49 4.44 1ib5A1 SER 132 HB2 -0.04 0.19 -0.02 -0.04 3.95 4.04 1ib5A1 SER 132 HB3 -0.02 0.11 -0.12 -0.04 3.93 3.86 1ib5A1 ASP 133 H 0.00 0.25 0.14 -0.55 8.40 8.24 1ib5A1 ASP 133 HA 0.00 -0.03 0.87 -0.75 4.63 4.73 1ib5A1 ASP 133 HB2 -0.00 0.09 0.11 -0.04 2.71 2.86 1ib5A1 ASP 133 HB3 -0.01 0.03 0.17 -0.04 2.70 2.86 1ib5A1 MET 134 H 0.00 0.15 -0.18 -0.55 8.47 7.90 1ib5A1 MET 134 HA -0.00 0.17 0.61 -0.75 4.52 4.54 1ib5A1 MET 134 HB2 0.01 -0.03 0.02 -0.04 2.15 2.11 1ib5A1 MET 134 HB3 0.01 0.06 -0.07 -0.04 2.03 1.99 1ib5A1 MET 134 HG2 0.01 0.03 -0.04 -0.04 2.63 2.59 1ib5A1 MET 134 HG3 0.00 0.11 -0.06 -0.04 2.56 2.57 1ib5A1 MET 134 HE3 0.01 0.01 -0.01 -0.04 2.10 2.06 1ib5A1 PRO 135 HA 0.00 0.07 0.32 -0.51 4.44 4.32 1ib5A1 PRO 135 HB2 0.00 0.04 0.05 -0.04 2.28 2.33 1ib5A1 PRO 135 HB3 0.00 0.03 0.07 -0.04 2.02 2.09 1ib5A1 PRO 135 HG2 -0.00 0.03 -0.08 -0.04 2.03 1.94 1ib5A1 PRO 135 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 1ib5A1 PRO 135 HD2 0.00 0.11 0.28 -0.04 3.68 4.03 1ib5A1 PRO 135 HD3 0.01 0.11 0.11 -0.04 3.65 3.84 1ib5A1 LYS 136 H -0.01 0.23 -0.39 -0.55 8.42 7.70 1ib5A1 LYS 136 HA -0.01 0.16 0.81 -0.75 4.32 4.53 1ib5A1 LYS 136 HB2 -0.01 0.02 -0.15 -0.04 1.87 1.69 1ib5A1 LYS 136 HB3 -0.02 -0.03 -0.12 -0.04 1.79 1.59 1ib5A1 LYS 136 HG2 -0.02 0.01 -0.08 -0.04 1.46 1.32 1ib5A1 LYS 136 HG3 -0.01 0.00 0.05 -0.04 1.46 1.46 1ib5A1 LYS 136 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 1ib5A1 LYS 136 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 1ib5A1 LYS 136 HE2 -0.00 -0.06 -0.05 -0.04 2.99 2.84 1ib5A1 LYS 136 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.94 1ib5A1 ALA 137 H -0.02 0.14 0.08 -0.55 8.40 8.06 1ib5A1 ALA 137 HA -0.03 0.05 0.46 -0.75 4.34 4.06 1ib5A1 ALA 137 HB3 -0.04 0.02 0.10 -0.04 1.41 1.46 1ib5A1 LEU 138 H -0.09 0.12 0.20 -0.55 8.37 8.05 1ib5A1 LEU 138 HA -0.58 0.02 0.32 -0.75 4.35 3.36 1ib5A1 LEU 138 HB2 -0.17 0.10 -0.12 -0.04 1.64 1.41 1ib5A1 LEU 138 HB3 -0.35 0.06 0.15 -0.04 1.64 1.46 1ib5A1 LEU 138 HG -0.16 -0.10 -0.19 -0.04 1.64 1.15 1ib5A1 LEU 138 HD13 -0.20 0.03 -0.09 -0.04 0.93 0.63 1ib5A1 LEU 138 HD23 -0.42 0.00 0.00 -0.04 0.89 0.43 1ib5A1 GLY 139 H -0.06 0.43 -0.16 -0.55 8.43 8.09 1ib5A1 GLY 139 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.76 1ib5A1 GLY 139 HA3 -0.06 0.00 0.51 -0.51 4.01 3.96 1ib5A1 GLY 140 H -0.08 0.50 -0.54 -0.55 8.43 7.77 1ib5A1 GLY 140 HA2 -0.03 -0.02 0.16 -0.51 4.01 3.61 1ib5A1 GLY 140 HA3 -0.03 0.06 0.38 -0.51 4.01 3.91 1ib5A1 GLY 141 H -0.07 0.22 -0.19 -0.55 8.43 7.86 1ib5A1 GLY 141 HA2 -0.01 0.19 0.19 -0.51 4.01 3.88 1ib5A1 GLY 141 HA3 -0.09 0.04 0.24 -0.51 4.01 3.70 1ib5A1 GLY 142 H 0.05 -0.03 -0.33 -0.55 8.43 7.57 1ib5A1 GLY 142 HA2 0.06 -0.02 0.22 -0.51 4.01 3.76 1ib5A1 GLY 142 HA3 0.06 0.00 0.34 -0.51 4.01 3.90 1ib5A1 ALA 143 H 0.05 0.05 0.18 -0.55 8.40 8.13 1ib5A1 ALA 143 HA 0.00 0.04 0.36 -0.75 4.34 4.00 1ib5A1 ALA 143 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 1ib5A1 ARG 144 H -0.10 0.13 0.17 -0.55 8.46 8.11 1ib5A1 ARG 144 HA -0.40 0.17 0.73 -0.75 4.34 4.09 1ib5A1 ARG 144 HB2 -0.15 0.05 0.03 -0.04 1.90 1.79 1ib5A1 ARG 144 HB3 -0.29 0.03 -0.01 -0.04 1.80 1.50 1ib5A1 ARG 144 HG2 -0.41 0.04 -0.15 -0.04 1.67 1.10 1ib5A1 ARG 144 HG3 -0.13 -0.13 0.03 -0.04 1.67 1.40 1ib5A1 ARG 144 HD2 -0.11 0.10 -0.16 -0.04 3.22 3.00 1ib5A1 ARG 144 HD3 -0.25 0.01 -0.06 -0.04 3.22 2.88 1ib5A1 VAL 145 H -0.09 0.90 0.48 -0.55 8.24 8.99 1ib5A1 VAL 145 HA -0.04 0.13 1.16 -0.75 4.13 4.62 1ib5A1 VAL 145 HB -0.03 -0.08 0.02 -0.04 2.12 2.00 1ib5A1 VAL 145 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.71 1ib5A1 VAL 145 HG23 -0.02 0.05 -0.18 -0.04 0.95 0.76 1ib5A1 ALA 146 H -0.06 0.46 0.36 -0.55 8.40 8.62 1ib5A1 ALA 146 HA -0.04 0.34 1.13 -0.75 4.34 5.01 1ib5A1 ALA 146 HB3 -0.04 -0.01 -0.08 -0.04 1.41 1.23 1ib5A1 CYS 147 H -0.03 0.48 0.34 -0.55 8.50 8.75 1ib5A1 CYS 147 HA -0.02 0.33 0.90 -0.75 4.58 5.03 1ib5A1 CYS 147 HB2 -0.08 0.03 -0.24 -0.04 2.97 2.64 1ib5A1 CYS 147 HB3 -0.04 -0.05 -0.03 -0.04 2.97 2.80 1ib5A1 GLY 148 H 0.00 0.64 0.27 -0.55 8.43 8.80 1ib5A1 GLY 148 HA2 0.01 0.07 0.77 -0.51 4.01 4.36 1ib5A1 GLY 148 HA3 0.03 0.12 0.29 -0.51 4.01 3.94 1ib5A1 VAL 149 H 0.01 0.14 0.13 -0.55 8.24 7.97 1ib5A1 VAL 149 HA 0.02 0.18 0.74 -0.75 4.13 4.31 1ib5A1 VAL 149 HB 0.00 -0.05 0.03 -0.04 2.12 2.05 1ib5A1 VAL 149 HG13 -0.01 0.02 -0.30 -0.04 0.97 0.64 1ib5A1 VAL 149 HG23 -0.00 -0.00 -0.31 -0.04 0.95 0.59 1ib5A1 ILE 150 H 0.02 1.08 0.38 -0.55 8.25 9.19 1ib5A1 ILE 150 HA 0.02 0.06 0.70 -0.75 4.18 4.21 1ib5A1 ILE 150 HB 0.03 0.06 0.15 -0.04 1.89 2.09 1ib5A1 ILE 150 HG12 0.07 -0.04 -0.17 -0.04 1.49 1.31 1ib5A1 ILE 150 HG13 0.05 0.01 -0.09 -0.04 1.21 1.14 1ib5A1 ILE 150 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.67 1ib5A1 ILE 150 HD13 0.08 0.01 -0.19 -0.04 0.88 0.73 1ib5A1 GLN 151 H 0.01 0.21 0.08 -0.55 8.47 8.22 1ib5A1 GLN 151 HA -0.01 0.18 0.73 -0.75 4.36 4.51 1ib5A1 GLN 151 HB2 -0.00 0.03 0.11 -0.04 2.15 2.25 1ib5A1 GLN 151 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1ib5A1 GLN 151 HG2 -0.01 0.03 -0.13 -0.04 2.40 2.25 1ib5A1 GLN 151 HG3 -0.00 0.06 -0.22 -0.04 2.39 2.19 1ib5A1 GLN 151 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.93 1ib5A1 GLN 151 HE22 0.00 0.05 0.01 -0.04 7.69 7.71