============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 6 0.840 99.361 120.529 -41.383 -99.200 -91.000 PHE 31 1.000 95.245 97.340 -24.903 -99.200 -91.000 HIS 41 0.900 104.678 98.797 -44.292 -99.200 -91.000 TYR 86 0.840 93.449 116.078 -41.137 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i1sA1 MET 1 HA -0.01 -0.03 0.23 -0.75 4.52 3.96 1i1sA1 MET 1 HB2 0.02 -0.13 0.08 -0.04 2.15 2.09 1i1sA1 MET 1 HB3 -0.03 -0.00 -0.04 -0.04 2.03 1.91 1i1sA1 MET 1 HG2 0.01 0.02 0.04 -0.04 2.63 2.66 1i1sA1 MET 1 HG3 0.00 0.03 0.01 -0.04 2.56 2.56 1i1sA1 MET 1 HE3 -0.02 -0.00 0.01 -0.04 2.10 2.05 1i1sA1 SER 2 H 0.08 0.05 0.05 -0.55 8.46 8.09 1i1sA1 SER 2 HA 0.28 0.05 0.32 -0.75 4.49 4.39 1i1sA1 SER 2 HB2 0.10 0.15 -0.01 -0.04 3.95 4.16 1i1sA1 SER 2 HB3 0.07 0.13 -0.44 -0.04 3.93 3.65 1i1sA1 LYS 3 H 0.19 0.21 0.09 -0.55 8.42 8.35 1i1sA1 LYS 3 HA 0.46 0.06 -0.11 -0.75 4.32 3.98 1i1sA1 LYS 3 HB2 0.03 0.04 0.02 -0.04 1.87 1.92 1i1sA1 LYS 3 HB3 -0.00 0.07 0.13 -0.04 1.79 1.95 1i1sA1 LYS 3 HG2 0.02 -0.04 -0.06 -0.04 1.46 1.34 1i1sA1 LYS 3 HG3 -0.03 -0.00 -0.16 -0.04 1.46 1.23 1i1sA1 LYS 3 HD2 -0.09 0.03 -0.03 -0.04 1.69 1.57 1i1sA1 LYS 3 HD3 -0.29 0.05 0.01 -0.04 1.68 1.41 1i1sA1 LYS 3 HE2 0.02 -0.04 0.05 -0.04 2.99 2.97 1i1sA1 LYS 3 HE3 0.00 -0.03 0.00 -0.04 2.99 2.93 1i1sA1 VAL 4 H 0.05 0.23 0.40 -0.55 8.24 8.37 1i1sA1 VAL 4 HA 0.03 0.03 0.20 -0.75 4.13 3.63 1i1sA1 VAL 4 HB 0.00 -0.02 0.17 -0.04 2.12 2.23 1i1sA1 VAL 4 HG13 0.01 -0.00 0.01 -0.04 0.97 0.95 1i1sA1 VAL 4 HG23 -0.01 0.06 0.11 -0.04 0.95 1.07 1i1sA1 THR 5 H -0.05 0.50 0.04 -0.55 8.28 8.22 1i1sA1 THR 5 HA -0.07 0.02 0.47 -0.75 4.39 4.06 1i1sA1 THR 5 HB -0.35 0.02 -0.05 -0.04 4.32 3.91 1i1sA1 THR 5 HG23 -0.20 0.00 -0.11 -0.04 1.22 0.88 1i1sA1 TYR 6 H -0.08 0.19 -0.44 -0.55 8.29 7.41 1i1sA1 TYR 6 HA 0.03 0.09 0.60 -0.75 4.56 4.53 1i1sA1 TYR 6 HB2 0.07 0.12 0.04 -0.04 3.06 3.24 1i1sA1 TYR 6 HB3 0.05 0.03 0.03 -0.04 2.98 3.05 1i1sA1 TYR 6 HD2 0.09 -0.06 -0.06 -0.04 7.15 7.09 1i1sA1 TYR 6 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 1i1sA1 ILE 7 H 0.09 0.42 -0.14 -0.55 8.25 8.07 1i1sA1 ILE 7 HA 0.06 0.06 0.51 -0.75 4.18 4.05 1i1sA1 ILE 7 HB 0.02 0.15 0.21 -0.04 1.89 2.23 1i1sA1 ILE 7 HG12 0.05 0.12 -0.20 -0.04 1.49 1.42 1i1sA1 ILE 7 HG13 0.01 -0.00 -0.11 -0.04 1.21 1.06 1i1sA1 ILE 7 HG23 0.01 -0.00 -0.08 -0.04 0.93 0.82 1i1sA1 ILE 7 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 1i1sA1 ILE 8 H 0.02 0.69 -0.12 -0.55 8.25 8.29 1i1sA1 ILE 8 HA 0.01 -0.12 0.43 -0.75 4.18 3.75 1i1sA1 ILE 8 HB -0.01 0.24 0.11 -0.04 1.89 2.18 1i1sA1 ILE 8 HG12 -0.01 -0.09 -0.44 -0.04 1.49 0.92 1i1sA1 ILE 8 HG13 -0.00 0.16 -0.02 -0.04 1.21 1.30 1i1sA1 ILE 8 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.76 1i1sA1 ILE 8 HD13 -0.02 -0.07 -0.41 -0.04 0.88 0.33 1i1sA1 LYS 9 H 0.04 0.37 -0.32 -0.55 8.42 7.95 1i1sA1 LYS 9 HA 0.03 0.00 0.45 -0.75 4.32 4.05 1i1sA1 LYS 9 HB2 0.08 0.06 0.19 -0.04 1.87 2.16 1i1sA1 LYS 9 HB3 0.15 0.16 0.18 -0.04 1.79 2.23 1i1sA1 LYS 9 HG2 0.12 0.00 -0.05 -0.04 1.46 1.49 1i1sA1 LYS 9 HG3 0.06 -0.01 0.02 -0.04 1.46 1.49 1i1sA1 LYS 9 HD2 0.06 -0.00 -0.01 -0.04 1.69 1.70 1i1sA1 LYS 9 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.66 1i1sA1 LYS 9 HE2 0.08 -0.02 -0.05 -0.04 2.99 2.96 1i1sA1 LYS 9 HE3 0.14 -0.02 -0.06 -0.04 2.99 3.01 1i1sA1 ALA 10 H 0.07 0.49 -0.17 -0.55 8.40 8.25 1i1sA1 ALA 10 HA 0.04 0.05 0.14 -0.75 4.34 3.82 1i1sA1 ALA 10 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 1i1sA1 SER 11 H 0.03 0.59 0.01 -0.55 8.46 8.55 1i1sA1 SER 11 HA 0.01 0.01 0.47 -0.75 4.49 4.23 1i1sA1 SER 11 HB2 0.01 -0.04 0.11 -0.04 3.95 3.98 1i1sA1 SER 11 HB3 0.01 -0.02 0.12 -0.04 3.93 4.00 1i1sA1 ASN 12 H 0.02 0.19 -0.46 -0.55 8.53 7.73 1i1sA1 ASN 12 HA 0.02 0.14 0.31 -0.75 4.76 4.47 1i1sA1 ASN 12 HB2 0.01 0.09 0.06 -0.04 2.88 3.00 1i1sA1 ASN 12 HB3 0.01 0.03 0.44 -0.04 2.79 3.23 1i1sA1 ASN 12 HD21 0.01 0.07 0.02 -0.04 7.03 7.09 1i1sA1 ASN 12 HD22 0.01 -0.07 -0.00 -0.04 7.74 7.64 1i1sA1 ASP 13 H 0.01 0.57 0.21 -0.55 8.40 8.64 1i1sA1 ASP 13 HA 0.00 0.01 0.28 -0.75 4.63 4.17 1i1sA1 ASP 13 HB2 0.00 -0.02 0.12 -0.04 2.71 2.77 1i1sA1 ASP 13 HB3 0.00 -0.03 -0.03 -0.04 2.70 2.61 1i1sA1 VAL 14 H 0.01 -0.04 -0.39 -0.55 8.24 7.26 1i1sA1 VAL 14 HA 0.00 0.23 0.80 -0.75 4.13 4.41 1i1sA1 VAL 14 HB 0.00 -0.16 0.04 -0.04 2.12 1.97 1i1sA1 VAL 14 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.77 1i1sA1 VAL 14 HG23 0.00 0.07 -0.13 -0.04 0.95 0.85 1i1sA1 LEU 15 H 0.00 0.02 0.05 -0.55 8.37 7.89 1i1sA1 LEU 15 HA -0.00 0.02 0.09 -0.75 4.35 3.70 1i1sA1 LEU 15 HB2 0.00 0.02 -0.02 -0.04 1.64 1.61 1i1sA1 LEU 15 HB3 -0.00 -0.10 0.07 -0.04 1.64 1.57 1i1sA1 LEU 15 HG 0.00 -0.00 -0.15 -0.04 1.64 1.45 1i1sA1 LEU 15 HD13 0.00 0.03 -0.27 -0.04 0.93 0.66 1i1sA1 LEU 15 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 1i1sA1 ASN 16 H -0.01 -0.09 0.10 -0.55 8.53 7.99 1i1sA1 ASN 16 HA -0.01 0.37 0.52 -0.75 4.76 4.89 1i1sA1 ASN 16 HB2 -0.01 -0.28 0.17 -0.04 2.88 2.71 1i1sA1 ASN 16 HB3 -0.01 -0.02 0.26 -0.04 2.79 2.98 1i1sA1 ASN 16 HD21 -0.01 -0.01 0.08 -0.04 7.03 7.04 1i1sA1 ASN 16 HD22 -0.01 0.17 0.03 -0.04 7.74 7.90 1i1sA1 GLU 17 H -0.02 0.26 0.09 -0.55 8.60 8.39 1i1sA1 GLU 17 HA -0.01 0.11 0.64 -0.75 4.29 4.28 1i1sA1 GLU 17 HB2 -0.02 -0.01 0.17 -0.04 2.09 2.19 1i1sA1 GLU 17 HB3 -0.01 0.08 0.02 -0.04 1.99 2.03 1i1sA1 GLU 17 HG2 -0.02 0.04 0.07 -0.04 2.34 2.39 1i1sA1 GLU 17 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.34 1i1sA1 LYS 18 H -0.01 0.12 -0.01 -0.55 8.42 7.96 1i1sA1 LYS 18 HA -0.02 0.17 0.10 -0.75 4.32 3.81 1i1sA1 LYS 18 HB2 -0.02 -0.06 0.12 -0.04 1.87 1.87 1i1sA1 LYS 18 HB3 -0.03 0.06 -0.02 -0.04 1.79 1.75 1i1sA1 LYS 18 HG2 -0.03 0.12 0.06 -0.04 1.46 1.57 1i1sA1 LYS 18 HG3 -0.02 -0.08 0.13 -0.04 1.46 1.45 1i1sA1 LYS 18 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 1i1sA1 LYS 18 HD3 -0.04 0.14 0.05 -0.04 1.68 1.79 1i1sA1 LYS 18 HE2 -0.02 -0.02 0.05 -0.04 2.99 2.96 1i1sA1 LYS 18 HE3 -0.02 0.01 0.04 -0.04 2.99 2.98 1i1sA1 THR 19 H -0.01 0.02 -0.07 -0.55 8.28 7.68 1i1sA1 THR 19 HA -0.01 0.10 0.56 -0.75 4.39 4.29 1i1sA1 THR 19 HB -0.00 0.12 0.01 -0.04 4.32 4.41 1i1sA1 THR 19 HG23 -0.01 0.04 0.00 -0.04 1.22 1.22 1i1sA1 ALA 20 H -0.00 0.16 -0.45 -0.55 8.40 7.56 1i1sA1 ALA 20 HA 0.00 0.07 0.42 -0.75 4.34 4.08 1i1sA1 ALA 20 HB3 0.00 0.01 0.15 -0.04 1.41 1.54 1i1sA1 THR 21 H -0.00 0.67 -0.10 -0.55 8.28 8.31 1i1sA1 THR 21 HA 0.00 0.06 0.52 -0.75 4.39 4.22 1i1sA1 THR 21 HB 0.00 0.04 0.11 -0.04 4.32 4.43 1i1sA1 THR 21 HG23 -0.00 0.03 -0.02 -0.04 1.22 1.19 1i1sA1 ILE 22 H -0.00 0.40 -0.23 -0.55 8.25 7.86 1i1sA1 ILE 22 HA 0.01 0.06 0.42 -0.75 4.18 3.92 1i1sA1 ILE 22 HB -0.00 0.01 0.16 -0.04 1.89 2.02 1i1sA1 ILE 22 HG12 -0.01 0.00 0.07 -0.04 1.49 1.51 1i1sA1 ILE 22 HG13 -0.02 -0.02 -0.07 -0.04 1.21 1.06 1i1sA1 ILE 22 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.67 1i1sA1 ILE 22 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.80 1i1sA1 LEU 23 H 0.00 0.64 0.03 -0.55 8.37 8.49 1i1sA1 LEU 23 HA 0.01 -0.00 0.50 -0.75 4.35 4.10 1i1sA1 LEU 23 HB2 0.00 0.02 0.16 -0.04 1.64 1.78 1i1sA1 LEU 23 HB3 0.00 0.16 0.18 -0.04 1.64 1.94 1i1sA1 LEU 23 HG -0.00 0.01 -0.32 -0.04 1.64 1.29 1i1sA1 LEU 23 HD13 0.00 -0.02 0.07 -0.04 0.93 0.94 1i1sA1 LEU 23 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1i1sA1 ILE 24 H -0.00 0.36 -0.55 -0.55 8.25 7.51 1i1sA1 ILE 24 HA -0.01 0.02 0.50 -0.75 4.18 3.93 1i1sA1 ILE 24 HB -0.00 0.10 0.25 -0.04 1.89 2.19 1i1sA1 ILE 24 HG12 -0.01 -0.00 0.05 -0.04 1.49 1.49 1i1sA1 ILE 24 HG13 -0.01 -0.08 -0.05 -0.04 1.21 1.03 1i1sA1 ILE 24 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.76 1i1sA1 ILE 24 HD13 -0.04 -0.03 -0.03 -0.04 0.88 0.75 1i1sA1 THR 25 H 0.01 0.45 -0.12 -0.55 8.28 8.06 1i1sA1 THR 25 HA 0.00 0.03 0.31 -0.75 4.39 3.98 1i1sA1 THR 25 HB 0.02 -0.03 0.13 -0.04 4.32 4.40 1i1sA1 THR 25 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.18 1i1sA1 ILE 26 H 0.01 0.54 -0.05 -0.55 8.25 8.21 1i1sA1 ILE 26 HA 0.02 0.04 0.61 -0.75 4.18 4.10 1i1sA1 ILE 26 HB 0.01 0.05 0.05 -0.04 1.89 1.96 1i1sA1 ILE 26 HG12 0.03 -0.11 -0.08 -0.04 1.49 1.28 1i1sA1 ILE 26 HG13 0.02 0.00 0.04 -0.04 1.21 1.23 1i1sA1 ILE 26 HG23 0.03 -0.01 -0.32 -0.04 0.93 0.59 1i1sA1 ILE 26 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.73 1i1sA1 ALA 27 H 0.00 0.41 -0.30 -0.55 8.40 7.96 1i1sA1 ALA 27 HA -0.01 -0.16 0.14 -0.75 4.34 3.57 1i1sA1 ALA 27 HB3 -0.01 -0.04 0.10 -0.04 1.41 1.41 1i1sA1 LYS 28 H -0.01 0.68 -0.13 -0.55 8.42 8.40 1i1sA1 LYS 28 HA -0.03 -0.02 0.48 -0.75 4.32 4.00 1i1sA1 LYS 28 HB2 -0.02 0.10 0.13 -0.04 1.87 2.04 1i1sA1 LYS 28 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 1i1sA1 LYS 28 HG2 -0.03 -0.00 0.05 -0.04 1.46 1.44 1i1sA1 LYS 28 HG3 -0.03 -0.05 0.02 -0.04 1.46 1.36 1i1sA1 LYS 28 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1i1sA1 LYS 28 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 1i1sA1 LYS 28 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1i1sA1 LYS 28 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.92 1i1sA1 LYS 29 H -0.00 0.33 -0.25 -0.55 8.42 7.94 1i1sA1 LYS 29 HA -0.02 0.03 0.29 -0.75 4.32 3.87 1i1sA1 LYS 29 HB2 0.00 -0.02 0.07 -0.04 1.87 1.88 1i1sA1 LYS 29 HB3 0.02 -0.00 0.23 -0.04 1.79 1.99 1i1sA1 LYS 29 HG2 0.03 -0.05 -0.55 -0.04 1.46 0.85 1i1sA1 LYS 29 HG3 0.01 0.03 -0.09 -0.04 1.46 1.37 1i1sA1 LYS 29 HD2 0.02 -0.08 0.03 -0.04 1.69 1.62 1i1sA1 LYS 29 HD3 0.03 0.03 0.03 -0.04 1.68 1.74 1i1sA1 LYS 29 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1i1sA1 LYS 29 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1i1sA1 ASP 30 H -0.06 0.18 0.17 -0.55 8.40 8.14 1i1sA1 ASP 30 HA -0.09 0.10 0.67 -0.75 4.63 4.56 1i1sA1 ASP 30 HB2 -0.19 -0.01 0.20 -0.04 2.71 2.67 1i1sA1 ASP 30 HB3 -0.40 -0.03 0.03 -0.04 2.70 2.26 1i1sA1 PHE 31 H 0.13 0.22 0.11 -0.55 8.34 8.24 1i1sA1 PHE 31 HA 0.00 -0.13 0.33 -0.75 4.62 4.06 1i1sA1 PHE 31 HB2 -0.00 0.19 0.53 -0.04 3.15 3.82 1i1sA1 PHE 31 HB3 -0.00 0.02 0.26 -0.04 3.06 3.30 1i1sA1 PHE 31 HD2 -0.00 -0.00 -0.02 -0.04 7.28 7.21 1i1sA1 PHE 31 HE2 -0.00 -0.02 -0.05 -0.04 7.38 7.27 1i1sA1 PHE 31 HZ -0.00 -0.03 -0.07 -0.04 7.32 7.18 1i1sA1 ILE 32 H 0.09 0.41 -0.24 -0.55 8.25 7.95 1i1sA1 ILE 32 HA 0.06 0.12 0.45 -0.75 4.18 4.05 1i1sA1 ILE 32 HB 0.04 0.29 0.21 -0.04 1.89 2.39 1i1sA1 ILE 32 HG12 0.03 -0.07 0.18 -0.04 1.49 1.59 1i1sA1 ILE 32 HG13 0.03 0.02 0.09 -0.04 1.21 1.31 1i1sA1 ILE 32 HG23 0.05 -0.08 0.01 -0.04 0.93 0.86 1i1sA1 ILE 32 HD13 0.02 0.03 -0.18 -0.04 0.88 0.71 1i1sA1 THR 33 H 0.04 0.12 0.13 -0.55 8.28 8.01 1i1sA1 THR 33 HA 0.04 -0.03 -0.32 -0.75 4.39 3.31 1i1sA1 THR 33 HB 0.01 -0.04 0.14 -0.04 4.32 4.39 1i1sA1 THR 33 HG23 0.01 0.11 0.03 -0.04 1.22 1.33 1i1sA1 ALA 34 H 0.02 0.23 0.03 -0.55 8.40 8.13 1i1sA1 ALA 34 HA 0.02 0.14 0.69 -0.75 4.34 4.44 1i1sA1 ALA 34 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 1i1sA1 ALA 35 H 0.01 0.10 -0.12 -0.55 8.40 7.85 1i1sA1 ALA 35 HA 0.02 0.12 0.34 -0.75 4.34 4.07 1i1sA1 ALA 35 HB3 0.01 0.06 0.03 -0.04 1.41 1.46 1i1sA1 GLU 36 H 0.02 0.00 -0.23 -0.55 8.60 7.85 1i1sA1 GLU 36 HA 0.01 0.15 0.42 -0.75 4.29 4.11 1i1sA1 GLU 36 HB2 0.02 -0.15 0.08 -0.04 2.09 2.00 1i1sA1 GLU 36 HB3 0.02 0.09 -0.02 -0.04 1.99 2.04 1i1sA1 GLU 36 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 1i1sA1 GLU 36 HG3 0.01 0.03 0.01 -0.04 2.34 2.34 1i1sA1 VAL 37 H 0.03 0.35 -0.28 -0.55 8.24 7.79 1i1sA1 VAL 37 HA 0.05 0.05 0.41 -0.75 4.13 3.88 1i1sA1 VAL 37 HB 0.04 0.10 0.14 -0.04 2.12 2.36 1i1sA1 VAL 37 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.89 1i1sA1 VAL 37 HG23 0.03 -0.02 0.04 -0.04 0.95 0.95 1i1sA1 ARG 38 H 0.05 0.63 -0.16 -0.55 8.46 8.43 1i1sA1 ARG 38 HA 0.25 -0.07 0.58 -0.75 4.34 4.34 1i1sA1 ARG 38 HB2 0.03 0.24 0.14 -0.04 1.90 2.26 1i1sA1 ARG 38 HB3 0.05 -0.04 -0.00 -0.04 1.80 1.76 1i1sA1 ARG 38 HG2 0.08 -0.10 -0.03 -0.04 1.67 1.58 1i1sA1 ARG 38 HG3 0.04 0.11 -0.07 -0.04 1.67 1.71 1i1sA1 ARG 38 HD2 0.05 0.01 -0.02 -0.04 3.22 3.22 1i1sA1 ARG 38 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.16 1i1sA1 GLU 39 H 0.01 0.19 -0.50 -0.55 8.60 7.75 1i1sA1 GLU 39 HA -0.08 0.01 0.03 -0.75 4.29 3.50 1i1sA1 GLU 39 HB2 -0.01 0.01 0.20 -0.04 2.09 2.25 1i1sA1 GLU 39 HB3 -0.03 -0.02 -0.02 -0.04 1.99 1.88 1i1sA1 GLU 39 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 1i1sA1 GLU 39 HG3 -0.00 -0.17 -0.29 -0.04 2.34 1.84 1i1sA1 VAL 40 H -0.00 0.48 -0.09 -0.55 8.24 8.08 1i1sA1 VAL 40 HA -0.02 0.03 0.40 -0.75 4.13 3.80 1i1sA1 VAL 40 HB 0.01 -0.02 0.08 -0.04 2.12 2.15 1i1sA1 VAL 40 HG13 0.05 -0.02 0.05 -0.04 0.97 1.01 1i1sA1 VAL 40 HG23 0.03 -0.03 -0.09 -0.04 0.95 0.82 1i1sA1 HIS 41 H 0.02 0.22 -0.37 -0.55 8.41 7.74 1i1sA1 HIS 41 HA 0.00 -0.02 -0.18 -0.75 4.63 3.69 1i1sA1 HIS 41 HB2 0.00 -0.43 -0.02 -0.04 3.26 2.77 1i1sA1 HIS 41 HB3 0.00 0.20 0.09 -0.04 3.20 3.45 1i1sA1 HIS 41 HD2 0.00 0.09 0.16 -0.04 6.97 7.18 1i1sA1 HIS 41 HE1 0.00 -0.02 0.08 -0.04 7.75 7.77 1i1sA1 PRO 42 HA 0.06 0.20 0.71 -0.51 4.44 4.90 1i1sA1 PRO 42 HB2 0.05 0.00 0.03 -0.04 2.28 2.32 1i1sA1 PRO 42 HB3 0.03 0.07 0.13 -0.04 2.02 2.20 1i1sA1 PRO 42 HG2 0.04 -0.02 0.06 -0.04 2.03 2.07 1i1sA1 PRO 42 HG3 0.03 0.10 0.07 -0.04 2.03 2.18 1i1sA1 PRO 42 HD2 0.07 -0.06 -0.02 -0.04 3.68 3.63 1i1sA1 PRO 42 HD3 0.03 0.45 -0.11 -0.04 3.65 3.98 1i1sA1 ASP 43 H 0.09 0.14 -0.06 -0.55 8.40 8.03 1i1sA1 ASP 43 HA 0.04 0.23 0.61 -0.75 4.63 4.75 1i1sA1 ASP 43 HB2 0.03 -0.00 0.03 -0.04 2.71 2.72 1i1sA1 ASP 43 HB3 0.01 0.01 0.14 -0.04 2.70 2.83 1i1sA1 LEU 44 H 0.00 0.06 -0.15 -0.55 8.37 7.73 1i1sA1 LEU 44 HA -0.08 0.20 0.74 -0.75 4.35 4.46 1i1sA1 LEU 44 HB2 -0.27 -0.02 0.10 -0.04 1.64 1.41 1i1sA1 LEU 44 HB3 -0.17 -0.00 -0.06 -0.04 1.64 1.36 1i1sA1 LEU 44 HG -0.03 0.02 0.03 -0.04 1.64 1.62 1i1sA1 LEU 44 HD13 0.04 0.04 -0.26 -0.04 0.93 0.70 1i1sA1 LEU 44 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 1i1sA1 GLY 45 H -1.12 0.13 -0.03 -0.55 8.43 6.86 1i1sA1 GLY 45 HA2 -0.21 0.12 0.34 -0.51 4.01 3.75 1i1sA1 GLY 45 HA3 -0.16 0.25 0.89 -0.51 4.01 4.47 1i1sA1 ASN 46 H -0.00 0.27 0.15 -0.55 8.53 8.41 1i1sA1 ASN 46 HA 0.08 0.08 0.09 -0.75 4.76 4.26 1i1sA1 ASN 46 HB2 0.10 0.05 0.04 -0.04 2.88 3.04 1i1sA1 ASN 46 HB3 0.24 0.13 0.15 -0.04 2.79 3.27 1i1sA1 ASN 46 HD21 0.03 0.08 -0.04 -0.04 7.03 7.06 1i1sA1 ASN 46 HD22 0.02 -0.04 -0.05 -0.04 7.74 7.63 1i1sA1 ALA 47 H -0.01 0.11 -0.10 -0.55 8.40 7.85 1i1sA1 ALA 47 HA -0.00 0.11 0.50 -0.75 4.34 4.20 1i1sA1 ALA 47 HB3 -0.01 0.03 0.06 -0.04 1.41 1.46 1i1sA1 VAL 48 H -0.06 0.17 -0.20 -0.55 8.24 7.60 1i1sA1 VAL 48 HA -0.03 0.08 0.46 -0.75 4.13 3.89 1i1sA1 VAL 48 HB -0.04 -0.08 0.04 -0.04 2.12 2.00 1i1sA1 VAL 48 HG13 -0.04 0.00 0.03 -0.04 0.97 0.92 1i1sA1 VAL 48 HG23 -0.10 -0.01 -0.21 -0.04 0.95 0.60 1i1sA1 VAL 49 H -0.09 0.71 -0.33 -0.55 8.24 7.98 1i1sA1 VAL 49 HA -0.04 -0.03 0.14 -0.75 4.13 3.44 1i1sA1 VAL 49 HB -0.01 0.15 -0.02 -0.04 2.12 2.20 1i1sA1 VAL 49 HG13 0.06 0.03 -0.28 -0.04 0.97 0.75 1i1sA1 VAL 49 HG23 -0.33 -0.02 -0.31 -0.04 0.95 0.25 1i1sA1 ASN 50 H -0.00 0.53 -0.14 -0.55 8.53 8.36 1i1sA1 ASN 50 HA 0.01 -0.01 0.55 -0.75 4.76 4.55 1i1sA1 ASN 50 HB2 0.01 0.10 0.15 -0.04 2.88 3.10 1i1sA1 ASN 50 HB3 0.00 0.08 0.02 -0.04 2.79 2.85 1i1sA1 ASN 50 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 1i1sA1 ASN 50 HD22 0.00 0.01 -0.02 -0.04 7.74 7.70 1i1sA1 SER 51 H -0.01 0.36 -0.31 -0.55 8.46 7.95 1i1sA1 SER 51 HA -0.00 0.04 0.34 -0.75 4.49 4.11 1i1sA1 SER 51 HB2 -0.01 0.01 0.10 -0.04 3.95 4.01 1i1sA1 SER 51 HB3 -0.01 0.11 0.23 -0.04 3.93 4.22 1i1sA1 ASN 52 H -0.01 0.64 -0.10 -0.55 8.53 8.51 1i1sA1 ASN 52 HA -0.01 0.02 0.16 -0.75 4.76 4.18 1i1sA1 ASN 52 HB2 -0.01 0.08 0.02 -0.04 2.88 2.93 1i1sA1 ASN 52 HB3 -0.01 -0.10 -0.07 -0.04 2.79 2.58 1i1sA1 ASN 52 HD21 -0.02 -0.02 -0.11 -0.04 7.03 6.84 1i1sA1 ASN 52 HD22 -0.01 -0.02 -0.11 -0.04 7.74 7.56 1i1sA1 ILE 53 H 0.00 0.49 -0.12 -0.55 8.25 8.07 1i1sA1 ILE 53 HA 0.01 0.06 0.58 -0.75 4.18 4.07 1i1sA1 ILE 53 HB 0.01 0.09 0.11 -0.04 1.89 2.06 1i1sA1 ILE 53 HG12 0.02 -0.04 -0.01 -0.04 1.49 1.41 1i1sA1 ILE 53 HG13 0.01 0.16 0.10 -0.04 1.21 1.43 1i1sA1 ILE 53 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.79 1i1sA1 ILE 53 HD13 0.02 -0.03 0.01 -0.04 0.88 0.84 1i1sA1 GLY 54 H 0.00 0.48 -0.13 -0.55 8.43 8.24 1i1sA1 GLY 54 HA2 0.00 0.01 0.41 -0.51 4.01 3.92 1i1sA1 GLY 54 HA3 0.00 0.15 0.31 -0.51 4.01 3.96 1i1sA1 VAL 55 H 0.00 0.55 -0.23 -0.55 8.24 8.01 1i1sA1 VAL 55 HA 0.00 0.07 0.34 -0.75 4.13 3.79 1i1sA1 VAL 55 HB -0.00 0.12 0.07 -0.04 2.12 2.27 1i1sA1 VAL 55 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 1i1sA1 VAL 55 HG23 -0.00 -0.00 -0.05 -0.04 0.95 0.85 1i1sA1 LEU 56 H 0.00 0.42 -0.27 -0.55 8.37 7.98 1i1sA1 LEU 56 HA 0.00 0.05 0.45 -0.75 4.35 4.10 1i1sA1 LEU 56 HB2 0.01 0.20 0.18 -0.04 1.64 1.99 1i1sA1 LEU 56 HB3 0.01 -0.09 -0.51 -0.04 1.64 1.01 1i1sA1 LEU 56 HG 0.00 0.18 0.14 -0.04 1.64 1.92 1i1sA1 LEU 56 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1i1sA1 LEU 56 HD23 0.00 -0.03 0.07 -0.04 0.89 0.89 1i1sA1 ILE 57 H 0.01 0.60 -0.23 -0.55 8.25 8.08 1i1sA1 ILE 57 HA 0.01 0.07 0.34 -0.75 4.18 3.85 1i1sA1 ILE 57 HB 0.01 0.17 0.24 -0.04 1.89 2.27 1i1sA1 ILE 57 HG12 0.01 -0.03 0.07 -0.04 1.49 1.50 1i1sA1 ILE 57 HG13 0.01 -0.08 -0.16 -0.04 1.21 0.94 1i1sA1 ILE 57 HG23 0.01 -0.01 -0.03 -0.04 0.93 0.86 1i1sA1 ILE 57 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 1i1sA1 LYS 58 H 0.00 0.46 -0.22 -0.55 8.42 8.11 1i1sA1 LYS 58 HA 0.00 0.04 0.27 -0.75 4.32 3.88 1i1sA1 LYS 58 HB2 0.00 -0.04 0.06 -0.04 1.87 1.85 1i1sA1 LYS 58 HB3 0.00 0.02 0.06 -0.04 1.79 1.83 1i1sA1 LYS 58 HG2 0.00 -0.11 -0.02 -0.04 1.46 1.29 1i1sA1 LYS 58 HG3 0.00 0.19 -0.00 -0.04 1.46 1.61 1i1sA1 LYS 58 HD2 0.00 0.05 -0.40 -0.04 1.69 1.30 1i1sA1 LYS 58 HD3 0.00 -0.06 -0.08 -0.04 1.68 1.50 1i1sA1 LYS 58 HE2 0.00 0.07 -0.08 -0.04 2.99 2.94 1i1sA1 LYS 58 HE3 0.00 0.00 -0.10 -0.04 2.99 2.85 1i1sA1 LYS 59 H 0.00 0.21 -0.49 -0.55 8.42 7.60 1i1sA1 LYS 59 HA 0.00 0.06 0.72 -0.75 4.32 4.35 1i1sA1 LYS 59 HB2 0.00 -0.10 -0.38 -0.04 1.87 1.35 1i1sA1 LYS 59 HB3 0.00 0.16 -0.12 -0.04 1.79 1.79 1i1sA1 LYS 59 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.37 1i1sA1 LYS 59 HG3 0.00 0.06 -0.01 -0.04 1.46 1.48 1i1sA1 LYS 59 HD2 0.00 -0.01 -0.14 -0.04 1.69 1.51 1i1sA1 LYS 59 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 1i1sA1 LYS 59 HE2 0.00 -0.11 -0.13 -0.04 2.99 2.71 1i1sA1 LYS 59 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 1i1sA1 GLY 60 H 0.01 0.30 -0.26 -0.55 8.43 7.93 1i1sA1 GLY 60 HA2 0.01 -0.12 0.37 -0.51 4.01 3.76 1i1sA1 GLY 60 HA3 0.01 0.09 0.19 -0.51 4.01 3.78 1i1sA1 LEU 61 H 0.00 0.23 0.06 -0.55 8.37 8.13 1i1sA1 LEU 61 HA 0.01 -0.00 0.16 -0.75 4.35 3.76 1i1sA1 LEU 61 HB2 0.00 -0.14 -0.00 -0.04 1.64 1.46 1i1sA1 LEU 61 HB3 0.00 0.00 -0.28 -0.04 1.64 1.33 1i1sA1 LEU 61 HG 0.00 0.00 0.25 -0.04 1.64 1.86 1i1sA1 LEU 61 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 1i1sA1 LEU 61 HD23 0.00 0.07 0.16 -0.04 0.89 1.09 1i1sA1 VAL 62 H 0.01 0.35 -0.18 -0.55 8.24 7.87 1i1sA1 VAL 62 HA 0.01 -0.16 -0.13 -0.75 4.13 3.09 1i1sA1 VAL 62 HB 0.01 0.14 0.09 -0.04 2.12 2.32 1i1sA1 VAL 62 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.87 1i1sA1 VAL 62 HG23 0.03 0.02 -0.43 -0.04 0.95 0.53 1i1sA1 GLU 63 H 0.02 0.55 0.18 -0.55 8.60 8.81 1i1sA1 GLU 63 HA 0.02 0.17 1.04 -0.75 4.29 4.76 1i1sA1 GLU 63 HB2 0.03 0.06 0.11 -0.04 2.09 2.24 1i1sA1 GLU 63 HB3 0.03 0.06 -0.07 -0.04 1.99 1.98 1i1sA1 GLU 63 HG2 0.02 0.08 0.06 -0.04 2.34 2.46 1i1sA1 GLU 63 HG3 0.01 -0.10 -0.08 -0.04 2.34 2.13 1i1sA1 LYS 64 H 0.02 0.21 0.12 -0.55 8.42 8.21 1i1sA1 LYS 64 HA 0.04 -0.05 0.65 -0.75 4.32 4.21 1i1sA1 LYS 64 HB2 0.01 -0.03 0.02 -0.04 1.87 1.82 1i1sA1 LYS 64 HB3 0.01 0.05 0.17 -0.04 1.79 1.98 1i1sA1 LYS 64 HG2 -0.00 0.09 -0.27 -0.04 1.46 1.23 1i1sA1 LYS 64 HG3 -0.00 -0.06 -0.12 -0.04 1.46 1.24 1i1sA1 LYS 64 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.63 1i1sA1 LYS 64 HD3 -0.03 -0.07 -0.24 -0.04 1.68 1.31 1i1sA1 LYS 64 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.95 1i1sA1 LYS 64 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.82 1i1sA1 SER 65 H 0.06 0.39 0.46 -0.55 8.46 8.83 1i1sA1 SER 65 HA 0.01 0.15 0.94 -0.75 4.49 4.84 1i1sA1 SER 65 HB2 0.16 0.03 -0.02 -0.04 3.95 4.09 1i1sA1 SER 65 HB3 0.32 0.01 0.19 -0.04 3.93 4.41 1i1sA1 GLY 66 H -0.09 0.18 0.06 -0.55 8.43 8.03 1i1sA1 GLY 66 HA2 -0.08 -0.02 -0.38 -0.51 4.01 3.01 1i1sA1 GLY 66 HA3 -0.06 0.06 0.20 -0.51 4.01 3.70 1i1sA1 ASP 67 H -0.30 0.18 0.15 -0.55 8.40 7.89 1i1sA1 ASP 67 HA -0.08 -0.06 0.05 -0.75 4.63 3.77 1i1sA1 ASP 67 HB2 -0.09 0.07 0.19 -0.04 2.71 2.84 1i1sA1 ASP 67 HB3 -0.06 -0.05 0.09 -0.04 2.70 2.64 1i1sA1 GLY 68 H -0.25 0.84 0.42 -0.55 8.43 8.89 1i1sA1 GLY 68 HA2 0.01 -0.16 -0.29 -0.51 4.01 3.06 1i1sA1 GLY 68 HA3 0.08 0.32 0.54 -0.51 4.01 4.43 1i1sA1 LEU 69 H 0.08 0.10 -0.13 -0.55 8.37 7.88 1i1sA1 LEU 69 HA 0.06 0.07 0.75 -0.75 4.35 4.48 1i1sA1 LEU 69 HB2 0.04 0.02 -0.06 -0.04 1.64 1.60 1i1sA1 LEU 69 HB3 0.04 0.05 -0.14 -0.04 1.64 1.54 1i1sA1 LEU 69 HG 0.03 -0.25 -0.23 -0.04 1.64 1.15 1i1sA1 LEU 69 HD13 0.02 0.03 -0.12 -0.04 0.93 0.82 1i1sA1 LEU 69 HD23 0.02 -0.00 -0.32 -0.04 0.89 0.54 1i1sA1 ILE 70 H 0.07 0.57 0.22 -0.55 8.25 8.56 1i1sA1 ILE 70 HA 0.04 0.23 0.68 -0.75 4.18 4.38 1i1sA1 ILE 70 HB 0.01 0.07 0.04 -0.04 1.89 1.97 1i1sA1 ILE 70 HG12 0.22 -0.06 0.02 -0.04 1.49 1.63 1i1sA1 ILE 70 HG13 0.09 0.06 0.03 -0.04 1.21 1.34 1i1sA1 ILE 70 HG23 0.10 0.12 -0.10 -0.04 0.93 1.01 1i1sA1 ILE 70 HD13 0.09 0.01 -0.07 -0.04 0.88 0.87 1i1sA1 ILE 71 H 0.01 0.28 0.09 -0.55 8.25 8.08 1i1sA1 ILE 71 HA 0.01 -0.17 0.02 -0.75 4.18 3.29 1i1sA1 ILE 71 HB 0.00 -0.11 0.02 -0.04 1.89 1.77 1i1sA1 ILE 71 HG12 -0.01 0.09 0.07 -0.04 1.49 1.60 1i1sA1 ILE 71 HG13 -0.01 0.12 -0.19 -0.04 1.21 1.09 1i1sA1 ILE 71 HG23 0.01 0.04 -0.12 -0.04 0.93 0.81 1i1sA1 ILE 71 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.77 1i1sA1 THR 72 H 0.01 -0.02 0.10 -0.55 8.28 7.82 1i1sA1 THR 72 HA 0.01 0.25 0.55 -0.75 4.39 4.45 1i1sA1 THR 72 HB 0.01 0.06 0.20 -0.04 4.32 4.54 1i1sA1 THR 72 HG23 0.01 0.03 0.02 -0.04 1.22 1.24 1i1sA1 GLY 73 H 0.00 0.21 0.16 -0.55 8.43 8.25 1i1sA1 GLY 73 HA2 -0.00 0.15 0.61 -0.51 4.01 4.26 1i1sA1 GLY 73 HA3 -0.00 0.13 0.31 -0.51 4.01 3.94 1i1sA1 GLU 74 H 0.00 0.05 -0.19 -0.55 8.60 7.92 1i1sA1 GLU 74 HA 0.00 0.15 0.24 -0.75 4.29 3.92 1i1sA1 GLU 74 HB2 0.00 -0.10 -0.03 -0.04 2.09 1.92 1i1sA1 GLU 74 HB3 0.00 0.14 -0.02 -0.04 1.99 2.07 1i1sA1 GLU 74 HG2 0.00 0.14 0.01 -0.04 2.34 2.45 1i1sA1 GLU 74 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 1i1sA1 ALA 75 H 0.00 -0.02 -0.23 -0.55 8.40 7.61 1i1sA1 ALA 75 HA 0.00 0.10 0.50 -0.75 4.34 4.19 1i1sA1 ALA 75 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 1i1sA1 GLN 76 H -0.00 0.40 -0.33 -0.55 8.47 7.98 1i1sA1 GLN 76 HA -0.01 -0.01 0.11 -0.75 4.36 3.70 1i1sA1 GLN 76 HB2 -0.01 0.06 0.22 -0.04 2.15 2.38 1i1sA1 GLN 76 HB3 -0.01 -0.01 -0.00 -0.04 2.02 1.96 1i1sA1 GLN 76 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.32 1i1sA1 GLN 76 HG3 -0.01 0.17 -0.05 -0.04 2.39 2.46 1i1sA1 GLN 76 HE21 -0.02 0.04 -0.05 -0.04 6.97 6.90 1i1sA1 GLN 76 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.58 1i1sA1 ASP 77 H -0.00 0.41 -0.46 -0.55 8.40 7.79 1i1sA1 ASP 77 HA -0.00 0.04 0.59 -0.75 4.63 4.51 1i1sA1 ASP 77 HB2 -0.00 0.01 0.09 -0.04 2.71 2.77 1i1sA1 ASP 77 HB3 0.00 0.11 0.06 -0.04 2.70 2.84 1i1sA1 ILE 78 H 0.00 0.38 -0.09 -0.55 8.25 7.99 1i1sA1 ILE 78 HA 0.01 0.09 0.29 -0.75 4.18 3.81 1i1sA1 ILE 78 HB 0.00 0.09 0.26 -0.04 1.89 2.20 1i1sA1 ILE 78 HG12 0.00 0.20 0.08 -0.04 1.49 1.72 1i1sA1 ILE 78 HG13 0.01 -0.08 0.06 -0.04 1.21 1.15 1i1sA1 ILE 78 HG23 0.01 -0.05 -0.08 -0.04 0.93 0.77 1i1sA1 ILE 78 HD13 0.01 0.02 -0.08 -0.04 0.88 0.78 1i1sA1 ILE 79 H -0.01 0.77 -0.10 -0.55 8.25 8.37 1i1sA1 ILE 79 HA -0.01 -0.01 0.34 -0.75 4.18 3.74 1i1sA1 ILE 79 HB -0.02 0.08 0.00 -0.04 1.89 1.91 1i1sA1 ILE 79 HG12 -0.01 0.11 -0.27 -0.04 1.49 1.28 1i1sA1 ILE 79 HG13 -0.02 0.01 -0.12 -0.04 1.21 1.05 1i1sA1 ILE 79 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.74 1i1sA1 ILE 79 HD13 -0.01 -0.04 -0.12 -0.04 0.88 0.67 1i1sA1 SER 80 H -0.01 0.48 -0.16 -0.55 8.46 8.22 1i1sA1 SER 80 HA -0.03 0.02 0.49 -0.75 4.49 4.22 1i1sA1 SER 80 HB2 -0.01 0.08 0.13 -0.04 3.95 4.11 1i1sA1 SER 80 HB3 -0.01 -0.05 0.06 -0.04 3.93 3.89 1i1sA1 ASN 81 H -0.00 0.57 -0.26 -0.55 8.53 8.30 1i1sA1 ASN 81 HA -0.01 0.03 0.38 -0.75 4.76 4.42 1i1sA1 ASN 81 HB2 0.01 0.19 0.18 -0.04 2.88 3.22 1i1sA1 ASN 81 HB3 0.01 -0.04 -0.03 -0.04 2.79 2.69 1i1sA1 ASN 81 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 1i1sA1 ASN 81 HD22 -0.00 -0.03 0.00 -0.04 7.74 7.67 1i1sA1 ALA 82 H 0.01 0.60 -0.20 -0.55 8.40 8.26 1i1sA1 ALA 82 HA 0.05 0.06 0.33 -0.75 4.34 4.03 1i1sA1 ALA 82 HB3 0.06 -0.01 -0.12 -0.04 1.41 1.29 1i1sA1 ALA 83 H -0.03 0.74 -0.09 -0.55 8.40 8.48 1i1sA1 ALA 83 HA -0.13 -0.08 0.43 -0.75 4.34 3.81 1i1sA1 ALA 83 HB3 -0.13 0.02 0.09 -0.04 1.41 1.36 1i1sA1 THR 84 H -0.02 0.49 -0.36 -0.55 8.28 7.84 1i1sA1 THR 84 HA 0.01 0.03 0.60 -0.75 4.39 4.28 1i1sA1 THR 84 HB -0.02 0.27 0.15 -0.04 4.32 4.67 1i1sA1 THR 84 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 1i1sA1 LEU 85 H -0.07 0.40 -0.18 -0.55 8.37 7.97 1i1sA1 LEU 85 HA -0.22 0.07 0.60 -0.75 4.35 4.04 1i1sA1 LEU 85 HB2 -0.13 0.10 0.22 -0.04 1.64 1.79 1i1sA1 LEU 85 HB3 -0.35 -0.08 0.04 -0.04 1.64 1.21 1i1sA1 LEU 85 HG -0.04 0.28 0.09 -0.04 1.64 1.93 1i1sA1 LEU 85 HD13 0.08 -0.03 -0.06 -0.04 0.93 0.88 1i1sA1 LEU 85 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 1i1sA1 TYR 86 H -0.16 0.72 0.04 -0.55 8.29 8.35 1i1sA1 TYR 86 HA -0.39 -0.05 0.65 -0.75 4.56 4.02 1i1sA1 TYR 86 HB2 0.13 -0.16 0.14 -0.04 3.06 3.13 1i1sA1 TYR 86 HB3 -0.05 0.15 0.28 -0.04 2.98 3.32 1i1sA1 TYR 86 HD2 0.04 0.07 0.03 -0.04 7.15 7.24 1i1sA1 TYR 86 HE2 0.02 0.01 0.01 -0.04 6.85 6.84 1i1sA1 ALA 87 H 0.07 0.38 -0.35 -0.55 8.40 7.96 1i1sA1 ALA 87 HA -0.05 -0.08 0.28 -0.75 4.34 3.74 1i1sA1 ALA 87 HB3 0.04 0.04 0.14 -0.04 1.41 1.60 1i1sA1 GLN 88 H -0.14 0.37 -0.26 -0.55 8.47 7.89 1i1sA1 GLN 88 HA -0.06 0.04 0.34 -0.75 4.36 3.92 1i1sA1 GLN 88 HB2 -0.06 -0.03 -0.01 -0.04 2.15 2.01 1i1sA1 GLN 88 HB3 -0.07 -0.01 0.09 -0.04 2.02 1.99 1i1sA1 GLN 88 HG2 -0.20 0.03 0.24 -0.04 2.40 2.43 1i1sA1 GLN 88 HG3 -0.20 0.01 0.10 -0.04 2.39 2.26 1i1sA1 GLN 88 HE21 -0.17 0.09 0.06 -0.04 6.97 6.90 1i1sA1 GLN 88 HE22 0.00 -0.06 0.01 -0.04 7.69 7.61 1i1sA1 GLU 89 H -0.18 0.20 -0.36 -0.55 8.60 7.71 1i1sA1 GLU 89 HA -0.03 0.12 0.36 -0.75 4.29 3.98 1i1sA1 GLU 89 HB2 0.01 0.02 0.16 -0.04 2.09 2.24 1i1sA1 GLU 89 HB3 0.10 -0.04 -0.03 -0.04 1.99 1.98 1i1sA1 GLU 89 HG2 0.02 0.01 -0.13 -0.04 2.34 2.20 1i1sA1 GLU 89 HG3 0.12 0.03 -0.01 -0.04 2.34 2.44 1i1sA1 ASN 90 H -0.19 0.37 0.15 -0.55 8.53 8.31 1i1sA1 ASN 90 HA -0.13 0.07 0.78 -0.75 4.76 4.73 1i1sA1 ASN 90 HB2 -0.81 0.13 0.14 -0.04 2.88 2.30 1i1sA1 ASN 90 HB3 -0.48 -0.02 -0.12 -0.04 2.79 2.13 1i1sA1 ASN 90 HD21 -0.49 -0.02 0.04 -0.04 7.03 6.53 1i1sA1 ASN 90 HD22 -0.13 -0.15 0.11 -0.04 7.74 7.53 1i1sA1 ALA 91 H -0.25 0.15 -0.02 -0.55 8.40 7.73 1i1sA1 ALA 91 HA -0.08 0.09 0.41 -0.75 4.34 4.01 1i1sA1 ALA 91 HB3 -0.06 -0.04 0.06 -0.04 1.41 1.33 1i1sA1 PRO 92 HA -0.02 0.16 0.74 -0.51 4.44 4.81 1i1sA1 PRO 92 HB2 0.06 0.02 -0.07 -0.04 2.28 2.26 1i1sA1 PRO 92 HB3 0.04 0.02 0.06 -0.04 2.02 2.09 1i1sA1 PRO 92 HG2 0.25 0.04 0.04 -0.04 2.03 2.31 1i1sA1 PRO 92 HG3 0.09 -0.00 -0.00 -0.04 2.03 2.07 1i1sA1 PRO 92 HD2 -0.04 0.10 0.19 -0.04 3.68 3.89 1i1sA1 PRO 92 HD3 -0.38 0.03 -0.06 -0.04 3.65 3.21 1i1sA1 GLU 93 H 0.01 0.05 0.05 -0.55 8.60 8.16 1i1sA1 GLU 93 HA -0.02 0.24 -0.06 -0.75 4.29 3.70 1i1sA1 GLU 93 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.13 1i1sA1 GLU 93 HB3 -0.00 -0.03 0.14 -0.04 1.99 2.06 1i1sA1 GLU 93 HG2 -0.01 0.16 -0.21 -0.04 2.34 2.24 1i1sA1 GLU 93 HG3 -0.01 -0.05 -0.06 -0.04 2.34 2.18 1i1sA1 LEU 94 H -0.02 0.21 -0.21 -0.55 8.37 7.80 1i1sA1 LEU 94 HA -0.01 0.16 0.43 -0.75 4.35 4.17 1i1sA1 LEU 94 HB2 -0.02 -0.10 -0.56 -0.04 1.64 0.92 1i1sA1 LEU 94 HB3 -0.03 0.08 -0.10 -0.04 1.64 1.55 1i1sA1 LEU 94 HG 0.01 0.12 -0.14 -0.04 1.64 1.58 1i1sA1 LEU 94 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 1i1sA1 LEU 94 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1i1sA1 LEU 95 H -0.03 0.09 0.08 -0.55 8.37 7.96 1i1sA1 LEU 95 HA -0.02 0.18 0.92 -0.75 4.35 4.68 1i1sA1 LEU 95 HB2 -0.03 0.02 -0.08 -0.04 1.64 1.51 1i1sA1 LEU 95 HB3 -0.04 0.00 0.13 -0.04 1.64 1.69 1i1sA1 LEU 95 HG -0.03 0.09 0.03 -0.04 1.64 1.69 1i1sA1 LEU 95 HD13 -0.02 -0.03 -0.22 -0.04 0.93 0.62 1i1sA1 LEU 95 HD23 -0.02 -0.02 0.05 -0.04 0.89 0.86 1i1sA1 LYS 96 H -0.03 0.25 0.11 -0.55 8.42 8.20 1i1sA1 LYS 96 HA -0.02 0.17 0.64 -0.75 4.32 4.36 1i1sA1 LYS 96 HB2 -0.02 0.06 0.15 -0.04 1.87 2.01 1i1sA1 LYS 96 HB3 -0.03 0.17 0.20 -0.04 1.79 2.08 1i1sA1 LYS 96 HG2 -0.01 -0.02 0.08 -0.04 1.46 1.47 1i1sA1 LYS 96 HG3 -0.02 0.01 0.08 -0.04 1.46 1.49 1i1sA1 LYS 96 HD2 -0.02 0.00 0.07 -0.04 1.69 1.70 1i1sA1 LYS 96 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 1i1sA1 LYS 96 HE2 -0.02 -0.04 0.05 -0.04 2.99 2.94 1i1sA1 LYS 96 HE3 -0.01 -0.04 0.04 -0.04 2.99 2.94