============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 8 1.000 31.871 45.776 35.597 -99.200 -91.000 HIS 17 0.900 25.486 40.897 32.097 -99.200 -91.000 PHE 32 1.000 39.423 46.096 30.692 -99.200 -91.000 TYR 42 0.840 21.374 36.372 47.270 -99.200 -91.000 TYR 44 0.840 23.144 39.894 36.636 -99.200 -91.000 PHE 57 1.000 26.300 30.278 40.002 -99.200 -91.000 TYR 64 0.840 30.690 38.536 34.246 -99.200 -91.000 TYR 104 0.840 41.780 36.802 48.317 -99.200 -91.000 TYR 117 0.840 31.249 50.360 46.878 -99.200 -91.000 PHE 123 1.000 40.345 49.981 56.204 -99.200 -91.000 PHE 133 1.000 35.181 49.524 32.751 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v96A1 PRO 2 HA 0.04 -0.11 0.18 -0.51 4.44 4.04 1v96A1 PRO 2 HB2 0.03 0.12 -0.10 -0.04 2.28 2.29 1v96A1 PRO 2 HB3 0.02 -0.04 0.02 -0.04 2.02 1.98 1v96A1 PRO 2 HG2 0.02 0.01 -0.05 -0.04 2.03 1.98 1v96A1 PRO 2 HG3 0.01 -0.02 -0.02 -0.04 2.03 1.96 1v96A1 PRO 2 HD2 0.02 -0.03 0.02 -0.04 3.68 3.65 1v96A1 PRO 2 HD3 0.01 -0.03 0.02 -0.04 3.65 3.61 1v96A1 LEU 3 H 0.11 0.06 0.04 -0.55 8.37 8.03 1v96A1 LEU 3 HA 0.11 0.08 0.49 -0.75 4.35 4.27 1v96A1 LEU 3 HB2 0.39 -0.02 0.05 -0.04 1.64 2.02 1v96A1 LEU 3 HB3 0.34 0.15 -0.03 -0.04 1.64 2.05 1v96A1 LEU 3 HG 0.09 -0.07 -0.02 -0.04 1.64 1.60 1v96A1 LEU 3 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.81 1v96A1 LEU 3 HD23 0.12 -0.00 -0.05 -0.04 0.89 0.92 1v96A1 PRO 4 HA 0.08 0.12 0.51 -0.51 4.44 4.64 1v96A1 PRO 4 HB2 0.05 0.02 0.14 -0.04 2.28 2.45 1v96A1 PRO 4 HB3 0.04 0.01 0.14 -0.04 2.02 2.17 1v96A1 PRO 4 HG2 0.04 0.08 0.02 -0.04 2.03 2.14 1v96A1 PRO 4 HG3 0.01 -0.00 0.09 -0.04 2.03 2.08 1v96A1 PRO 4 HD2 0.08 -0.01 0.19 -0.04 3.68 3.90 1v96A1 PRO 4 HD3 0.06 0.18 0.20 -0.04 3.65 4.04 1v96A1 PRO 5 HA 0.14 0.16 0.53 -0.51 4.44 4.77 1v96A1 PRO 5 HB2 0.05 0.01 0.05 -0.04 2.28 2.34 1v96A1 PRO 5 HB3 0.02 0.05 0.15 -0.04 2.02 2.20 1v96A1 PRO 5 HG2 0.03 0.03 0.17 -0.04 2.03 2.22 1v96A1 PRO 5 HG3 0.02 0.02 0.12 -0.04 2.03 2.15 1v96A1 PRO 5 HD2 0.05 0.08 0.28 -0.04 3.68 4.05 1v96A1 PRO 5 HD3 0.04 0.15 0.20 -0.04 3.65 4.00 1v96A1 ASP 6 H 0.07 0.12 -0.01 -0.55 8.40 8.03 1v96A1 ASP 6 HA 0.08 0.33 1.10 -0.75 4.63 5.38 1v96A1 ASP 6 HB2 0.01 0.16 0.17 -0.04 2.71 3.01 1v96A1 ASP 6 HB3 0.01 -0.02 -0.02 -0.04 2.70 2.63 1v96A1 ILE 7 H -0.01 0.63 0.43 -0.55 8.25 8.75 1v96A1 ILE 7 HA -0.20 0.06 0.97 -0.75 4.18 4.26 1v96A1 ILE 7 HB -0.61 -0.01 0.14 -0.04 1.89 1.36 1v96A1 ILE 7 HG12 -0.07 0.12 -0.13 -0.04 1.49 1.37 1v96A1 ILE 7 HG13 -0.33 -0.11 -0.39 -0.04 1.21 0.34 1v96A1 ILE 7 HG23 -0.22 0.01 -0.31 -0.04 0.93 0.37 1v96A1 ILE 7 HD13 -0.51 -0.01 -0.15 -0.04 0.88 0.17 1v96A1 THR 8 H -0.48 0.68 0.35 -0.55 8.28 8.28 1v96A1 THR 8 HA -0.22 0.07 0.54 -0.75 4.39 4.03 1v96A1 THR 8 HB -0.12 0.15 -0.14 -0.04 4.32 4.17 1v96A1 THR 8 HG23 -0.18 -0.02 -0.30 -0.04 1.22 0.68 1v96A1 PHE 9 H -0.02 0.24 0.16 -0.55 8.34 8.17 1v96A1 PHE 9 HA -0.16 0.34 0.98 -0.75 4.62 5.02 1v96A1 PHE 9 HB2 -0.15 -0.02 -0.06 -0.04 3.15 2.88 1v96A1 PHE 9 HB3 -0.10 -0.11 0.02 -0.04 3.06 2.83 1v96A1 PHE 9 HD2 -0.17 -0.06 -0.15 -0.04 7.28 6.86 1v96A1 PHE 9 HE2 -0.20 0.02 -0.15 -0.04 7.38 7.01 1v96A1 PHE 9 HZ -0.18 0.06 -0.13 -0.04 7.32 7.03 1v96A1 ASP 10 H 0.09 0.19 0.22 -0.55 8.40 8.34 1v96A1 ASP 10 HA 0.04 0.20 0.77 -0.75 4.63 4.89 1v96A1 ASP 10 HB2 0.14 -0.06 0.14 -0.04 2.71 2.89 1v96A1 ASP 10 HB3 0.08 0.13 0.03 -0.04 2.70 2.90 1v96A1 SER 11 H 0.08 0.15 0.12 -0.55 8.46 8.26 1v96A1 SER 11 HA 0.08 0.17 0.28 -0.75 4.49 4.27 1v96A1 SER 11 HB2 0.07 0.13 -0.12 -0.04 3.95 3.98 1v96A1 SER 11 HB3 0.07 0.04 0.13 -0.04 3.93 4.13 1v96A1 LEU 12 H 0.07 0.05 -0.11 -0.55 8.37 7.83 1v96A1 LEU 12 HA 0.04 0.19 0.39 -0.75 4.35 4.22 1v96A1 LEU 12 HB2 0.06 -0.13 0.08 -0.04 1.64 1.62 1v96A1 LEU 12 HB3 0.04 0.08 0.01 -0.04 1.64 1.73 1v96A1 LEU 12 HG 0.04 -0.08 0.05 -0.04 1.64 1.60 1v96A1 LEU 12 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 1v96A1 LEU 12 HD23 0.01 0.04 -0.01 -0.04 0.89 0.90 1v96A1 ALA 13 H 0.08 0.04 -0.21 -0.55 8.40 7.76 1v96A1 ALA 13 HA 0.05 0.07 0.45 -0.75 4.34 4.16 1v96A1 ALA 13 HB3 0.16 -0.03 0.10 -0.04 1.41 1.60 1v96A1 LEU 14 H 0.04 0.43 -0.23 -0.55 8.37 8.06 1v96A1 LEU 14 HA -0.30 0.07 0.35 -0.75 4.35 3.71 1v96A1 LEU 14 HB2 -0.09 -0.01 -0.09 -0.04 1.64 1.41 1v96A1 LEU 14 HB3 0.04 0.08 0.00 -0.04 1.64 1.72 1v96A1 LEU 14 HG -0.44 0.03 -0.22 -0.04 1.64 0.97 1v96A1 LEU 14 HD13 -0.34 0.00 -0.08 -0.04 0.93 0.48 1v96A1 LEU 14 HD23 -0.53 -0.01 -0.16 -0.04 0.89 0.15 1v96A1 ILE 15 H 0.11 0.40 -0.27 -0.55 8.25 7.93 1v96A1 ILE 15 HA 0.25 0.07 0.35 -0.75 4.18 4.10 1v96A1 ILE 15 HB 0.04 0.10 0.15 -0.04 1.89 2.14 1v96A1 ILE 15 HG12 -0.16 0.03 -0.04 -0.04 1.49 1.28 1v96A1 ILE 15 HG13 0.13 0.13 0.03 -0.04 1.21 1.46 1v96A1 ILE 15 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1v96A1 ILE 15 HD13 -0.05 -0.03 -0.12 -0.04 0.88 0.64 1v96A1 LYS 16 H 0.04 0.31 -0.23 -0.55 8.42 7.98 1v96A1 LYS 16 HA 0.03 0.03 0.42 -0.75 4.32 4.04 1v96A1 LYS 16 HB2 0.02 0.08 0.14 -0.04 1.87 2.06 1v96A1 LYS 16 HB3 0.03 -0.04 0.00 -0.04 1.79 1.74 1v96A1 LYS 16 HG2 0.03 0.00 0.01 -0.04 1.46 1.46 1v96A1 LYS 16 HG3 0.03 0.20 0.08 -0.04 1.46 1.73 1v96A1 LYS 16 HD2 0.04 -0.10 -0.02 -0.04 1.69 1.57 1v96A1 LYS 16 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1v96A1 LYS 16 HE2 0.02 0.05 -0.01 -0.04 2.99 3.00 1v96A1 LYS 16 HE3 0.03 -0.05 -0.04 -0.04 2.99 2.90 1v96A1 MET 17 H -0.06 0.48 -0.21 -0.55 8.47 8.13 1v96A1 MET 17 HA -0.08 -0.02 0.33 -0.75 4.52 4.00 1v96A1 MET 17 HB2 -0.28 0.11 0.07 -0.04 2.15 2.01 1v96A1 MET 17 HB3 -0.32 0.00 -0.01 -0.04 2.03 1.67 1v96A1 MET 17 HG2 -0.34 0.11 0.00 -0.04 2.63 2.36 1v96A1 MET 17 HG3 -1.35 -0.04 -0.09 -0.04 2.56 1.03 1v96A1 MET 17 HE3 0.02 0.02 -0.09 -0.04 2.10 2.00 1v96A1 HIS 18 H 0.16 0.30 -0.65 -0.55 8.41 7.68 1v96A1 HIS 18 HA 0.03 0.16 0.74 -0.75 4.63 4.80 1v96A1 HIS 18 HB2 0.17 0.08 0.05 -0.04 3.26 3.52 1v96A1 HIS 18 HB3 0.12 -0.08 0.09 -0.04 3.20 3.29 1v96A1 HIS 18 HD2 -0.09 0.31 -0.05 -0.04 6.97 7.09 1v96A1 HIS 18 HE1 0.07 0.01 -0.09 -0.04 7.75 7.69 1v96A1 SER 19 H 0.05 0.42 -0.33 -0.55 8.46 8.05 1v96A1 SER 19 HA 0.05 0.06 0.46 -0.75 4.49 4.31 1v96A1 SER 19 HB2 0.02 -0.13 0.12 -0.04 3.95 3.92 1v96A1 SER 19 HB3 0.03 0.07 0.16 -0.04 3.93 4.15 1v96A1 GLN 20 H 0.02 0.14 0.17 -0.55 8.47 8.25 1v96A1 GLN 20 HA 0.02 0.17 0.37 -0.75 4.36 4.16 1v96A1 GLN 20 HB2 0.01 0.04 0.11 -0.04 2.15 2.27 1v96A1 GLN 20 HB3 0.02 0.04 0.16 -0.04 2.02 2.19 1v96A1 GLN 20 HG2 0.01 -0.05 0.07 -0.04 2.40 2.40 1v96A1 GLN 20 HG3 0.01 0.04 -0.26 -0.04 2.39 2.13 1v96A1 GLN 20 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 1v96A1 GLN 20 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 1v96A1 ASN 21 H 0.01 0.10 -0.16 -0.55 8.53 7.93 1v96A1 ASN 21 HA 0.01 0.16 0.58 -0.75 4.76 4.75 1v96A1 ASN 21 HB2 0.01 0.04 0.13 -0.04 2.88 3.01 1v96A1 ASN 21 HB3 0.01 -0.01 0.07 -0.04 2.79 2.82 1v96A1 ASN 21 HD21 0.01 -0.01 -0.08 -0.04 7.03 6.92 1v96A1 ASN 21 HD22 0.01 0.01 -0.03 -0.04 7.74 7.70 1v96A1 MET 22 H 0.00 0.40 -0.58 -0.55 8.47 7.74 1v96A1 MET 22 HA 0.00 0.11 0.79 -0.75 4.52 4.67 1v96A1 MET 22 HB2 -0.01 0.22 -0.06 -0.04 2.15 2.26 1v96A1 MET 22 HB3 -0.02 -0.02 0.12 -0.04 2.03 2.07 1v96A1 MET 22 HG2 0.01 -0.14 -0.23 -0.04 2.63 2.23 1v96A1 MET 22 HG3 0.01 0.18 -0.09 -0.04 2.56 2.62 1v96A1 MET 22 HE3 0.04 -0.01 -0.09 -0.04 2.10 2.01 1v96A1 LYS 23 H -0.00 0.29 -0.28 -0.55 8.42 7.87 1v96A1 LYS 23 HA -0.03 0.13 0.34 -0.75 4.32 4.00 1v96A1 LYS 23 HB2 -0.00 0.11 0.14 -0.04 1.87 2.08 1v96A1 LYS 23 HB3 -0.00 -0.04 0.10 -0.04 1.79 1.80 1v96A1 LYS 23 HG2 -0.01 -0.02 -0.23 -0.04 1.46 1.16 1v96A1 LYS 23 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 1v96A1 LYS 23 HD2 0.00 0.01 0.02 -0.04 1.69 1.69 1v96A1 LYS 23 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1v96A1 LYS 23 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1v96A1 LYS 23 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1v96A1 ARG 24 H -0.00 0.14 -0.18 -0.55 8.46 7.86 1v96A1 ARG 24 HA -0.00 0.11 0.47 -0.75 4.34 4.16 1v96A1 ARG 24 HB2 -0.00 0.02 0.07 -0.04 1.90 1.94 1v96A1 ARG 24 HB3 0.00 -0.00 0.04 -0.04 1.80 1.80 1v96A1 ARG 24 HG2 -0.00 0.02 -0.03 -0.04 1.67 1.63 1v96A1 ARG 24 HG3 0.00 0.01 -0.18 -0.04 1.67 1.46 1v96A1 ARG 24 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.21 1v96A1 ARG 24 HD3 0.00 -0.05 0.11 -0.04 3.22 3.24 1v96A1 ILE 25 H 0.00 0.11 -0.22 -0.55 8.25 7.60 1v96A1 ILE 25 HA 0.02 0.06 0.39 -0.75 4.18 3.89 1v96A1 ILE 25 HB 0.01 0.06 0.12 -0.04 1.89 2.04 1v96A1 ILE 25 HG12 0.00 -0.04 0.01 -0.04 1.49 1.43 1v96A1 ILE 25 HG13 0.01 -0.01 0.02 -0.04 1.21 1.19 1v96A1 ILE 25 HG23 0.05 -0.00 -0.16 -0.04 0.93 0.79 1v96A1 ILE 25 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.81 1v96A1 LEU 26 H -0.02 0.64 -0.14 -0.55 8.37 8.31 1v96A1 LEU 26 HA 0.01 -0.02 0.44 -0.75 4.35 4.03 1v96A1 LEU 26 HB2 -0.14 0.24 0.13 -0.04 1.64 1.82 1v96A1 LEU 26 HB3 -0.09 0.07 0.13 -0.04 1.64 1.71 1v96A1 LEU 26 HG -0.12 -0.02 -0.25 -0.04 1.64 1.22 1v96A1 LEU 26 HD13 -0.14 -0.03 -0.04 -0.04 0.93 0.67 1v96A1 LEU 26 HD23 -0.45 0.02 -0.08 -0.04 0.89 0.34 1v96A1 GLU 27 H -0.01 0.48 -0.15 -0.55 8.60 8.37 1v96A1 GLU 27 HA -0.01 0.03 0.38 -0.75 4.29 3.93 1v96A1 GLU 27 HB2 -0.01 0.03 0.14 -0.04 2.09 2.21 1v96A1 GLU 27 HB3 -0.00 0.09 0.19 -0.04 1.99 2.24 1v96A1 GLU 27 HG2 -0.00 0.01 -0.19 -0.04 2.34 2.12 1v96A1 GLU 27 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 1v96A1 VAL 28 H 0.03 0.50 -0.14 -0.55 8.24 8.07 1v96A1 VAL 28 HA 0.03 0.04 0.43 -0.75 4.13 3.87 1v96A1 VAL 28 HB 0.05 0.04 0.12 -0.04 2.12 2.29 1v96A1 VAL 28 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.85 1v96A1 VAL 28 HG23 0.01 0.03 0.02 -0.04 0.95 0.97 1v96A1 THR 29 H 0.12 0.57 -0.15 -0.55 8.28 8.27 1v96A1 THR 29 HA 0.48 -0.01 0.36 -0.75 4.39 4.47 1v96A1 THR 29 HB 0.20 0.11 0.16 -0.04 4.32 4.75 1v96A1 THR 29 HG23 0.41 -0.02 -0.16 -0.04 1.22 1.40 1v96A1 LEU 30 H 0.10 0.57 -0.14 -0.55 8.37 8.35 1v96A1 LEU 30 HA 0.11 0.06 0.46 -0.75 4.35 4.23 1v96A1 LEU 30 HB2 -0.01 0.07 0.13 -0.04 1.64 1.79 1v96A1 LEU 30 HB3 -0.04 -0.00 0.08 -0.04 1.64 1.63 1v96A1 LEU 30 HG 0.01 0.07 0.05 -0.04 1.64 1.72 1v96A1 LEU 30 HD13 -0.14 -0.04 -0.06 -0.04 0.93 0.66 1v96A1 LEU 30 HD23 -0.17 0.01 0.00 -0.04 0.89 0.68 1v96A1 ALA 31 H 0.06 0.30 -0.33 -0.55 8.40 7.88 1v96A1 ALA 31 HA -0.00 0.04 0.56 -0.75 4.34 4.19 1v96A1 ALA 31 HB3 -0.00 -0.02 0.12 -0.04 1.41 1.47 1v96A1 LYS 32 H 0.05 0.35 -0.10 -0.55 8.42 8.17 1v96A1 LYS 32 HA -0.17 0.15 0.92 -0.75 4.32 4.47 1v96A1 LYS 32 HB2 -0.33 0.01 0.04 -0.04 1.87 1.55 1v96A1 LYS 32 HB3 -0.62 -0.06 0.04 -0.04 1.79 1.11 1v96A1 LYS 32 HG2 -0.13 -0.01 -0.08 -0.04 1.46 1.20 1v96A1 LYS 32 HG3 -0.05 0.08 -0.03 -0.04 1.46 1.41 1v96A1 LYS 32 HD2 -0.03 -0.03 -0.07 -0.04 1.69 1.52 1v96A1 LYS 32 HD3 -0.15 -0.02 -0.04 -0.04 1.68 1.42 1v96A1 LYS 32 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1v96A1 LYS 32 HE3 -0.03 -0.05 -0.13 -0.04 2.99 2.75 1v96A1 PHE 33 H 0.22 0.54 0.08 -0.55 8.34 8.62 1v96A1 PHE 33 HA 0.04 0.23 1.11 -0.75 4.62 5.25 1v96A1 PHE 33 HB2 0.13 -0.06 -0.08 -0.04 3.15 3.11 1v96A1 PHE 33 HB3 0.07 0.09 0.06 -0.04 3.06 3.24 1v96A1 PHE 33 HD2 0.11 0.20 0.03 -0.04 7.28 7.58 1v96A1 PHE 33 HE2 0.05 -0.03 -0.15 -0.04 7.38 7.21 1v96A1 PHE 33 HZ -0.00 -0.10 -0.09 -0.04 7.32 7.09 1v96A1 THR 34 H 0.21 0.71 0.34 -0.55 8.28 8.99 1v96A1 THR 34 HA 0.10 0.16 0.80 -0.75 4.39 4.70 1v96A1 THR 34 HB 0.08 -0.01 0.15 -0.04 4.32 4.50 1v96A1 THR 34 HG23 0.06 -0.02 -0.12 -0.04 1.22 1.09 1v96A1 VAL 35 H 0.17 0.27 0.14 -0.55 8.24 8.27 1v96A1 VAL 35 HA 0.08 0.33 0.93 -0.75 4.13 4.71 1v96A1 VAL 35 HB 0.54 0.01 0.14 -0.04 2.12 2.77 1v96A1 VAL 35 HG13 0.20 -0.04 -0.22 -0.04 0.97 0.87 1v96A1 VAL 35 HG23 0.31 0.03 -0.22 -0.04 0.95 1.04 1v96A1 ASN 36 H 0.01 0.67 0.31 -0.55 8.53 8.97 1v96A1 ASN 36 HA 0.05 0.27 0.95 -0.75 4.76 5.27 1v96A1 ASN 36 HB2 0.00 -0.02 0.12 -0.04 2.88 2.94 1v96A1 ASN 36 HB3 0.03 -0.04 -0.01 -0.04 2.79 2.73 1v96A1 ASN 36 HD21 0.03 0.03 -0.05 -0.04 7.03 6.99 1v96A1 ASN 36 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.64 1v96A1 LEU 37 H 0.01 0.50 0.16 -0.55 8.37 8.49 1v96A1 LEU 37 HA -0.05 0.09 0.87 -0.75 4.35 4.51 1v96A1 LEU 37 HB2 -0.11 0.02 -0.02 -0.04 1.64 1.49 1v96A1 LEU 37 HB3 -0.12 -0.07 -0.06 -0.04 1.64 1.35 1v96A1 LEU 37 HG -0.29 0.10 -0.19 -0.04 1.64 1.23 1v96A1 LEU 37 HD13 -0.77 0.00 -0.14 -0.04 0.93 -0.02 1v96A1 LEU 37 HD23 -0.11 0.01 -0.11 -0.04 0.89 0.64 1v96A1 SER 38 H -0.02 0.13 0.21 -0.55 8.46 8.24 1v96A1 SER 38 HA 0.01 0.29 0.58 -0.75 4.49 4.61 1v96A1 SER 38 HB2 -0.00 0.19 0.12 -0.04 3.95 4.22 1v96A1 SER 38 HB3 0.01 -0.14 0.15 -0.04 3.93 3.91 1v96A1 ILE 39 H 0.03 0.66 0.25 -0.55 8.25 8.63 1v96A1 ILE 39 HA 0.09 0.11 0.34 -0.75 4.18 3.96 1v96A1 ILE 39 HB 0.07 0.13 -0.04 -0.04 1.89 2.01 1v96A1 ILE 39 HG12 0.07 0.02 -0.04 -0.04 1.49 1.50 1v96A1 ILE 39 HG13 0.11 -0.07 -0.11 -0.04 1.21 1.10 1v96A1 ILE 39 HG23 0.02 0.01 -0.00 -0.04 0.93 0.91 1v96A1 ILE 39 HD13 0.26 0.02 -0.02 -0.04 0.88 1.09 1v96A1 VAL 40 H 0.04 0.11 -0.33 -0.55 8.24 7.52 1v96A1 VAL 40 HA 0.12 0.12 0.38 -0.75 4.13 4.00 1v96A1 VAL 40 HB 0.05 0.01 -0.01 -0.04 2.12 2.12 1v96A1 VAL 40 HG13 0.09 -0.00 -0.07 -0.04 0.97 0.94 1v96A1 VAL 40 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 1v96A1 THR 41 H 0.05 0.25 -0.27 -0.55 8.28 7.75 1v96A1 THR 41 HA 0.07 -0.06 0.47 -0.75 4.39 4.12 1v96A1 THR 41 HB -0.01 0.22 0.09 -0.04 4.32 4.58 1v96A1 THR 41 HG23 -0.01 0.01 -0.23 -0.04 1.22 0.95 1v96A1 VAL 42 H 0.05 0.42 -0.25 -0.55 8.24 7.91 1v96A1 VAL 42 HA 0.01 0.06 0.31 -0.75 4.13 3.75 1v96A1 VAL 42 HB 0.14 0.10 0.09 -0.04 2.12 2.41 1v96A1 VAL 42 HG13 0.11 0.01 -0.15 -0.04 0.97 0.89 1v96A1 VAL 42 HG23 -0.08 0.04 -0.12 -0.04 0.95 0.75 1v96A1 TYR 43 H 0.24 0.52 -0.21 -0.55 8.29 8.28 1v96A1 TYR 43 HA 0.10 0.05 0.35 -0.75 4.56 4.31 1v96A1 TYR 43 HB2 0.06 0.03 0.08 -0.04 3.06 3.18 1v96A1 TYR 43 HB3 0.05 0.04 0.18 -0.04 2.98 3.21 1v96A1 TYR 43 HD2 0.03 -0.01 -0.03 -0.04 7.15 7.10 1v96A1 TYR 43 HE2 0.01 0.00 -0.05 -0.04 6.85 6.77 1v96A1 ARG 44 H 0.13 0.50 -0.15 -0.55 8.46 8.40 1v96A1 ARG 44 HA -0.23 0.02 0.37 -0.75 4.34 3.75 1v96A1 ARG 44 HB2 0.06 0.05 0.16 -0.04 1.90 2.13 1v96A1 ARG 44 HB3 0.01 -0.06 0.04 -0.04 1.80 1.75 1v96A1 ARG 44 HG2 0.23 0.06 0.10 -0.04 1.67 2.01 1v96A1 ARG 44 HG3 0.11 -0.10 0.04 -0.04 1.67 1.67 1v96A1 ARG 44 HD2 0.13 -0.04 0.02 -0.04 3.22 3.29 1v96A1 ARG 44 HD3 0.06 -0.07 0.03 -0.04 3.22 3.20 1v96A1 TYR 45 H 0.12 0.57 -0.26 -0.55 8.29 8.17 1v96A1 TYR 45 HA -0.07 -0.01 0.36 -0.75 4.56 4.08 1v96A1 TYR 45 HB2 -0.08 -0.05 0.04 -0.04 3.06 2.93 1v96A1 TYR 45 HB3 -0.07 0.13 0.12 -0.04 2.98 3.13 1v96A1 TYR 45 HD2 -0.09 -0.01 -0.20 -0.04 7.15 6.80 1v96A1 TYR 45 HE2 -0.17 0.04 -0.19 -0.04 6.85 6.49 1v96A1 LEU 46 H 0.08 0.60 -0.15 -0.55 8.37 8.35 1v96A1 LEU 46 HA -0.07 -0.00 0.35 -0.75 4.35 3.88 1v96A1 LEU 46 HB2 0.01 0.10 0.11 -0.04 1.64 1.82 1v96A1 LEU 46 HB3 0.03 -0.07 -0.01 -0.04 1.64 1.55 1v96A1 LEU 46 HG 0.22 0.15 0.02 -0.04 1.64 1.99 1v96A1 LEU 46 HD13 0.31 -0.04 -0.09 -0.04 0.93 1.06 1v96A1 LEU 46 HD23 0.16 -0.02 -0.10 -0.04 0.89 0.89 1v96A1 THR 47 H -0.24 0.29 -0.31 -0.55 8.28 7.47 1v96A1 THR 47 HA -0.15 0.17 0.57 -0.75 4.39 4.23 1v96A1 THR 47 HB -0.19 -0.01 -0.03 -0.04 4.32 4.05 1v96A1 THR 47 HG23 -0.63 0.07 -0.03 -0.04 1.22 0.59 1v96A1 ALA 48 H -0.16 0.54 0.11 -0.55 8.40 8.35 1v96A1 ALA 48 HA -0.09 0.00 0.38 -0.75 4.34 3.88 1v96A1 ALA 48 HB3 -0.08 -0.04 0.08 -0.04 1.41 1.32 1v96A1 ARG 49 H -0.21 0.07 -0.99 -0.55 8.46 6.79 1v96A1 ARG 49 HA -0.16 0.15 0.66 -0.75 4.34 4.24 1v96A1 ARG 49 HB2 -0.41 -0.12 -0.14 -0.04 1.90 1.19 1v96A1 ARG 49 HB3 -0.55 0.41 0.07 -0.04 1.80 1.69 1v96A1 ARG 49 HG2 -0.23 -0.07 0.02 -0.04 1.67 1.35 1v96A1 ARG 49 HG3 -0.25 -0.03 -0.02 -0.04 1.67 1.32 1v96A1 ARG 49 HD2 -1.08 -0.04 -0.06 -0.04 3.22 2.00 1v96A1 ARG 49 HD3 -1.03 0.03 -0.09 -0.04 3.22 2.09 1v96A1 LEU 52 HA -0.03 -0.12 0.29 -0.75 4.35 3.74 1v96A1 LEU 52 HB2 -0.06 -0.01 -0.22 -0.04 1.64 1.31 1v96A1 LEU 52 HB3 -0.04 -0.13 0.10 -0.04 1.64 1.54 1v96A1 LEU 52 HG -0.07 0.34 0.21 -0.04 1.64 2.08 1v96A1 LEU 52 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.82 1v96A1 LEU 52 HD23 -0.04 -0.07 0.07 -0.04 0.89 0.81 1v96A1 LYS 53 H -0.04 0.20 -0.16 -0.55 8.42 7.87 1v96A1 LYS 53 HA -0.02 0.15 0.82 -0.75 4.32 4.51 1v96A1 LYS 53 HB2 -0.05 -0.24 0.14 -0.04 1.87 1.69 1v96A1 LYS 53 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.71 1v96A1 LYS 53 HG2 -0.03 0.07 -0.19 -0.04 1.46 1.26 1v96A1 LYS 53 HG3 -0.06 0.11 -0.50 -0.04 1.46 0.97 1v96A1 LYS 53 HD2 -0.07 -0.07 -0.02 -0.04 1.69 1.48 1v96A1 LYS 53 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.54 1v96A1 LYS 53 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.86 1v96A1 LYS 53 HE3 -0.07 0.11 -0.03 -0.04 2.99 2.96 1v96A1 LYS 54 H -0.03 0.05 0.11 -0.55 8.42 8.00 1v96A1 LYS 54 HA -0.00 0.16 0.56 -0.75 4.32 4.27 1v96A1 LYS 54 HB2 -0.00 0.06 0.11 -0.04 1.87 1.99 1v96A1 LYS 54 HB3 0.01 -0.11 0.22 -0.04 1.79 1.87 1v96A1 LYS 54 HG2 -0.02 -0.02 0.08 -0.04 1.46 1.46 1v96A1 LYS 54 HG3 0.01 0.03 0.05 -0.04 1.46 1.50 1v96A1 LYS 54 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 1v96A1 LYS 54 HD3 -0.01 -0.01 -0.21 -0.04 1.68 1.41 1v96A1 LYS 54 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1v96A1 LYS 54 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 1v96A1 ASN 55 H 0.01 0.13 0.18 -0.55 8.53 8.31 1v96A1 ASN 55 HA 0.01 0.23 0.85 -0.75 4.76 5.10 1v96A1 ASN 55 HB2 0.01 0.11 0.06 -0.04 2.88 3.02 1v96A1 ASN 55 HB3 0.02 -0.04 0.13 -0.04 2.79 2.86 1v96A1 ASN 55 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 1v96A1 ASN 55 HD22 0.01 0.13 0.07 -0.04 7.74 7.91 1v96A1 ILE 56 H 0.02 0.22 0.15 -0.55 8.25 8.08 1v96A1 ILE 56 HA 0.05 0.16 0.40 -0.75 4.18 4.04 1v96A1 ILE 56 HB 0.02 -0.09 0.19 -0.04 1.89 1.97 1v96A1 ILE 56 HG12 0.01 0.02 0.09 -0.04 1.49 1.56 1v96A1 ILE 56 HG13 0.01 0.03 0.01 -0.04 1.21 1.23 1v96A1 ILE 56 HG23 0.05 0.01 -0.16 -0.04 0.93 0.79 1v96A1 ILE 56 HD13 -0.00 0.02 -0.08 -0.04 0.88 0.78 1v96A1 GLU 57 H 0.03 0.17 0.09 -0.55 8.60 8.34 1v96A1 GLU 57 HA 0.07 0.09 0.39 -0.75 4.29 4.09 1v96A1 GLU 57 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 1v96A1 GLU 57 HB3 0.03 -0.00 0.05 -0.04 1.99 2.03 1v96A1 GLU 57 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 1v96A1 GLU 57 HG3 0.01 0.04 0.00 -0.04 2.34 2.35 1v96A1 ALA 58 H 0.05 0.05 -0.38 -0.55 8.40 7.57 1v96A1 ALA 58 HA 0.07 0.10 0.45 -0.75 4.34 4.20 1v96A1 ALA 58 HB3 0.04 0.03 0.03 -0.04 1.41 1.46 1v96A1 GLU 59 H 0.08 0.37 -0.12 -0.55 8.60 8.39 1v96A1 GLU 59 HA 0.07 0.02 0.43 -0.75 4.29 4.05 1v96A1 GLU 59 HB2 0.10 0.14 0.25 -0.04 2.09 2.54 1v96A1 GLU 59 HB3 0.12 -0.05 0.01 -0.04 1.99 2.02 1v96A1 GLU 59 HG2 0.04 0.16 0.21 -0.04 2.34 2.71 1v96A1 GLU 59 HG3 0.03 -0.05 -0.01 -0.04 2.34 2.27 1v96A1 PHE 60 H 0.23 0.53 -0.17 -0.55 8.34 8.38 1v96A1 PHE 60 HA 0.05 0.00 0.38 -0.75 4.62 4.31 1v96A1 PHE 60 HB2 0.05 -0.00 0.05 -0.04 3.15 3.20 1v96A1 PHE 60 HB3 0.04 0.13 0.10 -0.04 3.06 3.28 1v96A1 PHE 60 HD2 0.05 0.03 -0.18 -0.04 7.28 7.14 1v96A1 PHE 60 HE2 0.04 -0.01 -0.06 -0.04 7.38 7.32 1v96A1 PHE 60 HZ 0.03 -0.00 -0.04 -0.04 7.32 7.27 1v96A1 GLU 61 H 0.19 0.43 -0.18 -0.55 8.60 8.49 1v96A1 GLU 61 HA 0.12 0.02 0.40 -0.75 4.29 4.07 1v96A1 GLU 61 HB2 0.07 0.13 0.15 -0.04 2.09 2.40 1v96A1 GLU 61 HB3 0.06 -0.02 0.02 -0.04 1.99 2.02 1v96A1 GLU 61 HG2 0.15 -0.05 0.05 -0.04 2.34 2.45 1v96A1 GLU 61 HG3 0.13 0.27 0.14 -0.04 2.34 2.84 1v96A1 ILE 62 H 0.04 0.38 -0.25 -0.55 8.25 7.87 1v96A1 ILE 62 HA -0.00 0.04 0.41 -0.75 4.18 3.88 1v96A1 ILE 62 HB 0.03 0.16 0.18 -0.04 1.89 2.22 1v96A1 ILE 62 HG12 0.02 -0.02 0.03 -0.04 1.49 1.47 1v96A1 ILE 62 HG13 0.04 0.19 0.09 -0.04 1.21 1.48 1v96A1 ILE 62 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 1v96A1 ILE 62 HD13 0.04 -0.03 -0.02 -0.04 0.88 0.83 1v96A1 LEU 63 H -0.06 0.48 -0.07 -0.55 8.37 8.18 1v96A1 LEU 63 HA 0.06 0.03 0.40 -0.75 4.35 4.08 1v96A1 LEU 63 HB2 -0.29 0.08 0.13 -0.04 1.64 1.52 1v96A1 LEU 63 HB3 -0.09 -0.08 -0.02 -0.04 1.64 1.41 1v96A1 LEU 63 HG -0.03 0.25 0.05 -0.04 1.64 1.86 1v96A1 LEU 63 HD13 -0.08 -0.04 -0.08 -0.04 0.93 0.69 1v96A1 LEU 63 HD23 -0.20 -0.01 -0.06 -0.04 0.89 0.57 1v96A1 LYS 64 H -0.28 0.62 -0.12 -0.55 8.42 8.10 1v96A1 LYS 64 HA -0.14 0.01 0.41 -0.75 4.32 3.85 1v96A1 LYS 64 HB2 -0.45 -0.06 0.10 -0.04 1.87 1.42 1v96A1 LYS 64 HB3 -0.08 0.08 0.09 -0.04 1.79 1.85 1v96A1 LYS 64 HG2 0.00 0.06 -0.01 -0.04 1.46 1.47 1v96A1 LYS 64 HG3 -0.02 -0.05 0.13 -0.04 1.46 1.47 1v96A1 LYS 64 HD2 0.29 -0.07 -0.00 -0.04 1.69 1.87 1v96A1 LYS 64 HD3 0.13 -0.00 -0.01 -0.04 1.68 1.76 1v96A1 LYS 64 HE2 0.13 -0.05 0.01 -0.04 2.99 3.03 1v96A1 LYS 64 HE3 0.07 0.03 0.02 -0.04 2.99 3.06 1v96A1 ASP 65 H -0.06 0.27 -0.51 -0.55 8.40 7.56 1v96A1 ASP 65 HA -0.03 0.06 0.63 -0.75 4.63 4.54 1v96A1 ASP 65 HB2 -0.02 0.02 0.12 -0.04 2.71 2.79 1v96A1 ASP 65 HB3 -0.04 0.09 0.15 -0.04 2.70 2.86 1v96A1 ILE 66 H -0.12 0.26 -0.02 -0.55 8.25 7.82 1v96A1 ILE 66 HA -0.15 0.22 0.97 -0.75 4.18 4.47 1v96A1 ILE 66 HB -0.40 -0.02 0.09 -0.04 1.89 1.52 1v96A1 ILE 66 HG12 -0.22 0.18 0.15 -0.04 1.49 1.56 1v96A1 ILE 66 HG13 -1.18 0.01 -0.13 -0.04 1.21 -0.13 1v96A1 ILE 66 HG23 -0.12 -0.00 -0.04 -0.04 0.93 0.72 1v96A1 ILE 66 HD13 -0.16 -0.04 -0.07 -0.04 0.88 0.57 1v96A1 TYR 67 H -0.04 0.51 0.06 -0.55 8.29 8.27 1v96A1 TYR 67 HA 0.01 0.23 1.03 -0.75 4.56 5.08 1v96A1 TYR 67 HB2 -0.08 0.03 -0.05 -0.04 3.06 2.92 1v96A1 TYR 67 HB3 -0.02 -0.05 -0.03 -0.04 2.98 2.83 1v96A1 TYR 67 HD2 -0.03 0.04 0.02 -0.04 7.15 7.14 1v96A1 TYR 67 HE2 0.03 -0.02 -0.09 -0.04 6.85 6.72 1v96A1 ASN 68 H 0.16 0.61 0.29 -0.55 8.53 9.04 1v96A1 ASN 68 HA 0.05 0.15 0.70 -0.75 4.76 4.90 1v96A1 ASN 68 HB2 0.07 0.00 0.16 -0.04 2.88 3.08 1v96A1 ASN 68 HB3 0.05 0.00 -0.01 -0.04 2.79 2.80 1v96A1 ASN 68 HD21 0.04 0.02 -0.04 -0.04 7.03 7.01 1v96A1 ASN 68 HD22 0.05 -0.03 -0.08 -0.04 7.74 7.65 1v96A1 ILE 69 H 0.03 0.27 0.08 -0.55 8.25 8.08 1v96A1 ILE 69 HA 0.01 0.19 0.70 -0.75 4.18 4.32 1v96A1 ILE 69 HB 0.03 0.01 0.10 -0.04 1.89 1.99 1v96A1 ILE 69 HG12 -0.06 -0.05 -0.20 -0.04 1.49 1.14 1v96A1 ILE 69 HG13 -0.03 0.19 -0.19 -0.04 1.21 1.14 1v96A1 ILE 69 HG23 0.07 -0.04 -0.23 -0.04 0.93 0.69 1v96A1 ILE 69 HD13 -0.36 -0.03 -0.14 -0.04 0.88 0.31 1v96A1 VAL 70 H 0.02 0.73 0.24 -0.55 8.24 8.68 1v96A1 VAL 70 HA 0.03 0.21 0.76 -0.75 4.13 4.38 1v96A1 VAL 70 HB 0.01 -0.16 -0.00 -0.04 2.12 1.93 1v96A1 VAL 70 HG13 0.01 0.05 -0.05 -0.04 0.97 0.94 1v96A1 VAL 70 HG23 0.05 0.06 -0.19 -0.04 0.95 0.83 1v96A1 PRO 71 HA 0.01 0.02 0.44 -0.51 4.44 4.40 1v96A1 PRO 71 HB2 -0.03 -0.04 -0.10 -0.04 2.28 2.07 1v96A1 PRO 71 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 1v96A1 PRO 71 HG2 0.01 0.06 0.06 -0.04 2.03 2.12 1v96A1 PRO 71 HG3 0.03 0.09 0.03 -0.04 2.03 2.15 1v96A1 PRO 71 HD2 -0.00 0.06 0.19 -0.04 3.68 3.89 1v96A1 PRO 71 HD3 0.03 0.39 0.32 -0.04 3.65 4.35 1v96A1 LEU 72 H -0.02 0.18 0.06 -0.55 8.37 8.04 1v96A1 LEU 72 HA -0.06 0.11 0.63 -0.75 4.35 4.28 1v96A1 LEU 72 HB2 -0.03 -0.06 0.13 -0.04 1.64 1.64 1v96A1 LEU 72 HB3 -0.04 0.03 0.22 -0.04 1.64 1.81 1v96A1 LEU 72 HG -0.04 -0.02 0.02 -0.04 1.64 1.56 1v96A1 LEU 72 HD13 -0.04 -0.00 0.00 -0.04 0.93 0.85 1v96A1 LEU 72 HD23 -0.05 0.03 -0.13 -0.04 0.89 0.69 1v96A1 LEU 73 H -0.14 0.48 -0.21 -0.55 8.37 7.94 1v96A1 LEU 73 HA -0.08 0.10 0.34 -0.75 4.35 3.95 1v96A1 LEU 73 HB2 -0.36 -0.05 0.05 -0.04 1.64 1.23 1v96A1 LEU 73 HB3 -0.16 -0.05 0.08 -0.04 1.64 1.46 1v96A1 LEU 73 HG -0.13 0.12 -0.05 -0.04 1.64 1.54 1v96A1 LEU 73 HD13 -0.25 0.03 0.01 -0.04 0.93 0.67 1v96A1 LEU 73 HD23 -0.04 0.01 0.00 -0.04 0.89 0.83 1v96A1 ASP 74 H -0.06 0.21 0.17 -0.55 8.40 8.17 1v96A1 ASP 74 HA -0.04 0.11 0.41 -0.75 4.63 4.35 1v96A1 ASP 74 HB2 -0.02 -0.01 0.16 -0.04 2.71 2.79 1v96A1 ASP 74 HB3 -0.02 0.06 0.04 -0.04 2.70 2.73 1v96A1 ASP 75 H -0.07 0.12 -0.14 -0.55 8.40 7.76 1v96A1 ASP 75 HA -0.01 0.09 0.39 -0.75 4.63 4.35 1v96A1 ASP 75 HB2 -0.04 -0.01 0.02 -0.04 2.71 2.64 1v96A1 ASP 75 HB3 0.11 0.09 0.01 -0.04 2.70 2.87 1v96A1 ILE 76 H -0.20 0.14 -0.47 -0.55 8.25 7.18 1v96A1 ILE 76 HA -0.09 0.12 0.49 -0.75 4.18 3.95 1v96A1 ILE 76 HB -0.18 0.07 0.05 -0.04 1.89 1.80 1v96A1 ILE 76 HG12 -0.25 0.09 -0.05 -0.04 1.49 1.24 1v96A1 ILE 76 HG13 -0.74 -0.08 -0.04 -0.04 1.21 0.31 1v96A1 ILE 76 HG23 -0.07 -0.01 -0.13 -0.04 0.93 0.67 1v96A1 ILE 76 HD13 -0.29 -0.01 0.05 -0.04 0.88 0.59 1v96A1 ALA 77 H -0.08 0.56 -0.12 -0.55 8.40 8.22 1v96A1 ALA 77 HA -0.04 -0.01 0.38 -0.75 4.34 3.91 1v96A1 ALA 77 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 1v96A1 ILE 78 H -0.04 0.51 -0.16 -0.55 8.25 8.02 1v96A1 ILE 78 HA -0.03 0.04 0.44 -0.75 4.18 3.88 1v96A1 ILE 78 HB -0.01 0.07 0.13 -0.04 1.89 2.04 1v96A1 ILE 78 HG12 -0.02 -0.02 0.02 -0.04 1.49 1.43 1v96A1 ILE 78 HG13 -0.02 0.11 0.07 -0.04 1.21 1.33 1v96A1 ILE 78 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.76 1v96A1 ILE 78 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 1v96A1 LYS 79 H -0.02 0.51 -0.11 -0.55 8.42 8.25 1v96A1 LYS 79 HA -0.04 0.05 0.46 -0.75 4.32 4.03 1v96A1 LYS 79 HB2 0.02 0.05 0.15 -0.04 1.87 2.04 1v96A1 LYS 79 HB3 -0.00 0.03 0.16 -0.04 1.79 1.94 1v96A1 LYS 79 HG2 -0.05 -0.06 -0.16 -0.04 1.46 1.15 1v96A1 LYS 79 HG3 -0.05 -0.03 0.09 -0.04 1.46 1.43 1v96A1 LYS 79 HD2 0.06 0.01 0.01 -0.04 1.69 1.73 1v96A1 LYS 79 HD3 0.03 0.05 0.01 -0.04 1.68 1.73 1v96A1 LYS 79 HE2 0.03 -0.02 0.03 -0.04 2.99 2.98 1v96A1 LYS 79 HE3 0.06 -0.03 0.02 -0.04 2.99 3.00 1v96A1 ALA 80 H -0.04 0.62 -0.22 -0.55 8.40 8.20 1v96A1 ALA 80 HA -0.07 0.01 0.42 -0.75 4.34 3.96 1v96A1 ALA 80 HB3 -0.04 0.01 0.04 -0.04 1.41 1.38 1v96A1 ALA 81 H -0.05 0.51 -0.23 -0.55 8.40 8.09 1v96A1 ALA 81 HA -0.04 -0.02 0.44 -0.75 4.34 3.97 1v96A1 ALA 81 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 1v96A1 GLN 82 H -0.07 0.43 -0.23 -0.55 8.47 8.06 1v96A1 GLN 82 HA -0.06 0.02 0.46 -0.75 4.36 4.03 1v96A1 GLN 82 HB2 -0.11 0.12 0.19 -0.04 2.15 2.31 1v96A1 GLN 82 HB3 -0.07 -0.03 0.05 -0.04 2.02 1.93 1v96A1 GLN 82 HG2 -0.03 -0.06 0.03 -0.04 2.40 2.29 1v96A1 GLN 82 HG3 -0.04 0.37 0.15 -0.04 2.39 2.84 1v96A1 GLN 82 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 1v96A1 GLN 82 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.60 1v96A1 ILE 83 H -0.19 0.64 -0.01 -0.55 8.25 8.14 1v96A1 ILE 83 HA -0.68 0.06 0.44 -0.75 4.18 3.24 1v96A1 ILE 83 HB -0.20 0.03 0.18 -0.04 1.89 1.85 1v96A1 ILE 83 HG12 -1.09 -0.01 0.05 -0.04 1.49 0.40 1v96A1 ILE 83 HG13 -0.33 0.17 0.12 -0.04 1.21 1.12 1v96A1 ILE 83 HG23 -0.30 -0.02 -0.12 -0.04 0.93 0.46 1v96A1 ILE 83 HD13 -0.11 -0.01 -0.03 -0.04 0.88 0.68 1v96A1 GLU 84 H -0.10 0.70 -0.05 -0.55 8.60 8.60 1v96A1 GLU 84 HA -0.03 0.00 0.41 -0.75 4.29 3.92 1v96A1 GLU 84 HB2 -0.03 -0.05 0.10 -0.04 2.09 2.07 1v96A1 GLU 84 HB3 -0.04 0.11 0.13 -0.04 1.99 2.15 1v96A1 GLU 84 HG2 -0.02 -0.02 -0.05 -0.04 2.34 2.21 1v96A1 GLU 84 HG3 -0.01 -0.03 -0.24 -0.04 2.34 2.02 1v96A1 ALA 85 H -0.05 0.53 -0.25 -0.55 8.40 8.08 1v96A1 ALA 85 HA -0.01 -0.01 0.47 -0.75 4.34 4.04 1v96A1 ALA 85 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 1v96A1 ASN 86 H -0.05 0.45 -0.26 -0.55 8.53 8.12 1v96A1 ASN 86 HA 0.05 0.02 0.49 -0.75 4.76 4.57 1v96A1 ASN 86 HB2 0.05 0.03 0.14 -0.04 2.88 3.06 1v96A1 ASN 86 HB3 0.03 0.16 0.19 -0.04 2.79 3.13 1v96A1 ASN 86 HD21 0.18 -0.02 0.00 -0.04 7.03 7.16 1v96A1 ASN 86 HD22 0.18 -0.00 0.02 -0.04 7.74 7.90 1v96A1 LEU 87 H 0.02 0.42 -0.15 -0.55 8.37 8.11 1v96A1 LEU 87 HA 0.08 0.07 0.49 -0.75 4.35 4.23 1v96A1 LEU 87 HB2 0.02 0.09 0.16 -0.04 1.64 1.87 1v96A1 LEU 87 HB3 0.04 -0.09 0.01 -0.04 1.64 1.56 1v96A1 LEU 87 HG 0.07 0.30 0.01 -0.04 1.64 1.98 1v96A1 LEU 87 HD13 0.06 -0.04 -0.12 -0.04 0.93 0.79 1v96A1 LEU 87 HD23 0.20 0.01 -0.10 -0.04 0.89 0.95 1v96A1 ILE 88 H 0.01 0.62 -0.05 -0.55 8.25 8.28 1v96A1 ILE 88 HA 0.01 0.04 0.46 -0.75 4.18 3.93 1v96A1 ILE 88 HB 0.00 0.11 0.18 -0.04 1.89 2.14 1v96A1 ILE 88 HG12 0.00 -0.04 0.07 -0.04 1.49 1.48 1v96A1 ILE 88 HG13 -0.00 0.26 0.13 -0.04 1.21 1.56 1v96A1 ILE 88 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 1v96A1 ILE 88 HD13 -0.01 -0.04 -0.03 -0.04 0.88 0.77 1v96A1 LYS 89 H 0.02 0.38 -0.30 -0.55 8.42 7.97 1v96A1 LYS 89 HA 0.01 0.02 0.44 -0.75 4.32 4.05 1v96A1 LYS 89 HB2 0.02 0.01 0.14 -0.04 1.87 2.00 1v96A1 LYS 89 HB3 0.03 0.17 0.12 -0.04 1.79 2.07 1v96A1 LYS 89 HG2 0.02 -0.03 0.02 -0.04 1.46 1.42 1v96A1 LYS 89 HG3 0.02 0.01 -0.12 -0.04 1.46 1.33 1v96A1 LYS 89 HD2 0.01 0.02 0.15 -0.04 1.69 1.83 1v96A1 LYS 89 HD3 0.01 -0.02 0.05 -0.04 1.68 1.68 1v96A1 LYS 89 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1v96A1 LYS 89 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 1v96A1 LYS 90 H 0.03 0.25 -0.37 -0.55 8.42 7.78 1v96A1 LYS 90 HA 0.02 0.07 0.57 -0.75 4.32 4.23 1v96A1 LYS 90 HB2 0.04 0.04 0.12 -0.04 1.87 2.03 1v96A1 LYS 90 HB3 0.03 -0.07 0.15 -0.04 1.79 1.85 1v96A1 LYS 90 HG2 0.03 -0.04 0.01 -0.04 1.46 1.42 1v96A1 LYS 90 HG3 0.05 0.22 0.09 -0.04 1.46 1.78 1v96A1 LYS 90 HD2 0.08 -0.02 -0.01 -0.04 1.69 1.70 1v96A1 LYS 90 HD3 0.03 -0.05 0.02 -0.04 1.68 1.64 1v96A1 LYS 90 HE2 0.08 0.04 -0.02 -0.04 2.99 3.05 1v96A1 LYS 90 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1v96A1 GLU 91 H 0.02 0.33 -0.75 -0.55 8.60 7.65 1v96A1 GLU 91 HA 0.01 0.07 0.30 -0.75 4.29 3.92 1v96A1 GLU 91 HB2 0.01 0.20 -0.20 -0.04 2.09 2.06 1v96A1 GLU 91 HB3 0.01 -0.11 0.25 -0.04 1.99 2.09 1v96A1 GLU 91 HG2 0.01 -0.04 0.03 -0.04 2.34 2.29 1v96A1 GLU 91 HG3 0.01 0.12 -0.11 -0.04 2.34 2.32 1v96A1 ILE 92 H 0.02 0.49 -0.04 -0.55 8.25 8.17 1v96A1 ILE 92 HA 0.01 0.17 0.95 -0.75 4.18 4.55 1v96A1 ILE 92 HB 0.03 -0.05 -0.01 -0.04 1.89 1.82 1v96A1 ILE 92 HG12 0.01 0.08 -0.22 -0.04 1.49 1.33 1v96A1 ILE 92 HG13 0.03 0.09 -0.34 -0.04 1.21 0.95 1v96A1 ILE 92 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.77 1v96A1 ILE 92 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.83 1v96A1 THR 93 H -0.01 0.17 0.06 -0.55 8.28 7.96 1v96A1 THR 93 HA -0.00 0.24 0.80 -0.75 4.39 4.68 1v96A1 THR 93 HB -0.01 -0.07 0.21 -0.04 4.32 4.41 1v96A1 THR 93 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.11 1v96A1 LEU 94 H -0.00 0.30 -0.08 -0.55 8.37 8.03 1v96A1 LEU 94 HA -0.04 0.10 0.84 -0.75 4.35 4.50 1v96A1 LEU 94 HB2 0.00 0.04 0.05 -0.04 1.64 1.70 1v96A1 LEU 94 HB3 -0.01 -0.07 -0.05 -0.04 1.64 1.47 1v96A1 LEU 94 HG -0.01 -0.01 -0.15 -0.04 1.64 1.43 1v96A1 LEU 94 HD13 0.03 0.01 -0.09 -0.04 0.93 0.85 1v96A1 LEU 94 HD23 -0.11 0.07 -0.05 -0.04 0.89 0.75 1v96A1 ASP 95 H -0.02 0.08 0.16 -0.55 8.40 8.07 1v96A1 ASP 95 HA -0.00 0.23 0.49 -0.75 4.63 4.60 1v96A1 ASP 95 HB2 0.01 -0.06 0.18 -0.04 2.71 2.80 1v96A1 ASP 95 HB3 -0.00 0.16 0.12 -0.04 2.70 2.93 1v96A1 MET 96 H 0.01 0.21 0.16 -0.55 8.47 8.29 1v96A1 MET 96 HA 0.01 0.15 0.37 -0.75 4.52 4.30 1v96A1 MET 96 HB2 0.00 0.10 0.14 -0.04 2.15 2.35 1v96A1 MET 96 HB3 0.01 -0.04 0.14 -0.04 2.03 2.10 1v96A1 MET 96 HG2 0.00 -0.06 -0.22 -0.04 2.63 2.31 1v96A1 MET 96 HG3 -0.01 0.04 0.02 -0.04 2.56 2.58 1v96A1 MET 96 HE3 -0.02 0.02 0.01 -0.04 2.10 2.07 1v96A1 GLU 97 H 0.03 0.13 -0.08 -0.55 8.60 8.14 1v96A1 GLU 97 HA 0.05 0.06 0.33 -0.75 4.29 3.99 1v96A1 GLU 97 HB2 0.07 0.08 0.09 -0.04 2.09 2.29 1v96A1 GLU 97 HB3 0.05 -0.02 0.05 -0.04 1.99 2.03 1v96A1 GLU 97 HG2 0.09 -0.03 -0.25 -0.04 2.34 2.10 1v96A1 GLU 97 HG3 0.09 0.02 -0.07 -0.04 2.34 2.34 1v96A1 ASP 98 H 0.04 0.10 -0.30 -0.55 8.40 7.69 1v96A1 ASP 98 HA 0.22 0.00 0.38 -0.75 4.63 4.48 1v96A1 ASP 98 HB2 -0.00 0.11 0.04 -0.04 2.71 2.81 1v96A1 ASP 98 HB3 -0.01 0.08 -0.05 -0.04 2.70 2.67 1v96A1 ILE 99 H 0.04 0.52 -0.18 -0.55 8.25 8.08 1v96A1 ILE 99 HA 0.06 0.06 0.36 -0.75 4.18 3.91 1v96A1 ILE 99 HB 0.01 0.02 0.09 -0.04 1.89 1.97 1v96A1 ILE 99 HG12 0.01 0.06 -0.13 -0.04 1.49 1.39 1v96A1 ILE 99 HG13 -0.00 0.05 -0.06 -0.04 1.21 1.15 1v96A1 ILE 99 HG23 -0.02 0.00 -0.11 -0.04 0.93 0.76 1v96A1 ILE 99 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.79 1v96A1 ILE 100 H 0.03 0.62 -0.08 -0.55 8.25 8.27 1v96A1 ILE 100 HA -0.00 0.09 0.44 -0.75 4.18 3.95 1v96A1 ILE 100 HB 0.02 0.00 0.09 -0.04 1.89 1.97 1v96A1 ILE 100 HG12 0.00 0.18 0.08 -0.04 1.49 1.71 1v96A1 ILE 100 HG13 -0.01 -0.05 -0.01 -0.04 1.21 1.09 1v96A1 ILE 100 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.80 1v96A1 ILE 100 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.75 1v96A1 THR 101 H 0.06 0.57 -0.14 -0.55 8.28 8.22 1v96A1 THR 101 HA 0.01 -0.04 0.43 -0.75 4.39 4.03 1v96A1 THR 101 HB 0.11 0.08 0.17 -0.04 4.32 4.63 1v96A1 THR 101 HG23 -0.04 -0.02 -0.11 -0.04 1.22 1.00 1v96A1 ALA 102 H 0.08 0.63 -0.09 -0.55 8.40 8.47 1v96A1 ALA 102 HA -0.08 0.03 0.39 -0.75 4.34 3.92 1v96A1 ALA 102 HB3 0.10 0.01 0.06 -0.04 1.41 1.55 1v96A1 THR 103 H 0.02 0.54 -0.16 -0.55 8.28 8.13 1v96A1 THR 103 HA 0.02 0.08 0.38 -0.75 4.39 4.12 1v96A1 THR 103 HB -0.01 -0.00 0.14 -0.04 4.32 4.41 1v96A1 THR 103 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.14 1v96A1 THR 104 H 0.00 0.58 -0.18 -0.55 8.28 8.13 1v96A1 THR 104 HA 0.04 -0.01 0.44 -0.75 4.39 4.10 1v96A1 THR 104 HB -0.00 0.07 0.16 -0.04 4.32 4.51 1v96A1 THR 104 HG23 0.02 -0.02 -0.10 -0.04 1.22 1.08 1v96A1 ALA 105 H -0.01 0.43 -0.23 -0.55 8.40 8.04 1v96A1 ALA 105 HA -0.02 0.01 0.34 -0.75 4.34 3.91 1v96A1 ALA 105 HB3 -0.08 0.08 0.07 -0.04 1.41 1.45 1v96A1 ILE 106 H 0.02 0.42 -0.20 -0.55 8.25 7.95 1v96A1 ILE 106 HA 0.01 0.10 0.37 -0.75 4.18 3.91 1v96A1 ILE 106 HB 0.06 0.05 0.14 -0.04 1.89 2.10 1v96A1 ILE 106 HG12 0.04 0.02 -0.42 -0.04 1.49 1.09 1v96A1 ILE 106 HG13 0.03 0.09 -0.01 -0.04 1.21 1.27 1v96A1 ILE 106 HG23 0.05 0.02 -0.11 -0.04 0.93 0.85 1v96A1 ILE 106 HD13 0.09 0.01 -0.15 -0.04 0.88 0.79 1v96A1 TYR 107 H 0.15 0.50 -0.12 -0.55 8.29 8.27 1v96A1 TYR 107 HA -0.00 0.02 0.37 -0.75 4.56 4.19 1v96A1 TYR 107 HB2 -0.01 -0.03 0.09 -0.04 3.06 3.07 1v96A1 TYR 107 HB3 -0.01 0.06 0.16 -0.04 2.98 3.15 1v96A1 TYR 107 HD2 -0.00 0.05 -0.16 -0.04 7.15 7.00 1v96A1 TYR 107 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.75 1v96A1 THR 108 H 0.10 0.52 -0.22 -0.55 8.28 8.13 1v96A1 THR 108 HA -0.05 0.10 0.69 -0.75 4.39 4.38 1v96A1 THR 108 HB 0.04 -0.03 0.07 -0.04 4.32 4.36 1v96A1 THR 108 HG23 0.18 -0.01 -0.06 -0.04 1.22 1.29 1v96A1 ASN 109 H -0.02 0.35 -0.47 -0.55 8.53 7.84 1v96A1 ASN 109 HA -0.03 0.05 0.33 -0.75 4.76 4.36 1v96A1 ASN 109 HB2 -0.05 -0.01 -0.15 -0.04 2.88 2.62 1v96A1 ASN 109 HB3 -0.03 0.11 0.12 -0.04 2.79 2.95 1v96A1 ASN 109 HD21 -0.01 -0.05 0.06 -0.04 7.03 6.98 1v96A1 ASN 109 HD22 -0.02 -0.02 0.06 -0.04 7.74 7.72 1v96A1 SER 110 H -0.03 0.48 -0.07 -0.55 8.46 8.29 1v96A1 SER 110 HA -0.04 0.33 0.72 -0.75 4.49 4.74 1v96A1 SER 110 HB2 -0.06 -0.12 -0.12 -0.04 3.95 3.61 1v96A1 SER 110 HB3 -0.10 -0.12 -0.48 -0.04 3.93 3.19 1v96A1 LEU 111 H -0.10 0.62 0.32 -0.55 8.37 8.66 1v96A1 LEU 111 HA -0.10 0.11 0.52 -0.75 4.35 4.13 1v96A1 LEU 111 HB2 -0.07 0.07 0.09 -0.04 1.64 1.69 1v96A1 LEU 111 HB3 -0.16 0.01 0.20 -0.04 1.64 1.64 1v96A1 LEU 111 HG -0.19 -0.09 -0.49 -0.04 1.64 0.83 1v96A1 LEU 111 HD13 -0.06 0.05 -0.37 -0.04 0.93 0.50 1v96A1 LEU 111 HD23 -0.04 -0.00 -0.10 -0.04 0.89 0.70 1v96A1 LEU 112 H -0.16 0.66 0.33 -0.55 8.37 8.66 1v96A1 LEU 112 HA -0.29 0.10 0.61 -0.75 4.35 4.01 1v96A1 LEU 112 HB2 -0.23 0.07 0.00 -0.04 1.64 1.44 1v96A1 LEU 112 HB3 -0.24 0.05 0.16 -0.04 1.64 1.57 1v96A1 LEU 112 HG -0.39 -0.12 -0.40 -0.04 1.64 0.70 1v96A1 LEU 112 HD13 -0.25 0.01 -0.30 -0.04 0.93 0.35 1v96A1 LEU 112 HD23 -0.87 -0.02 -0.16 -0.04 0.89 -0.19 1v96A1 VAL 113 H -0.50 0.77 0.37 -0.55 8.24 8.33 1v96A1 VAL 113 HA -0.22 0.27 0.78 -0.75 4.13 4.22 1v96A1 VAL 113 HB -0.95 0.03 0.19 -0.04 2.12 1.35 1v96A1 VAL 113 HG13 -0.15 -0.03 -0.17 -0.04 0.97 0.58 1v96A1 VAL 113 HG23 -0.99 0.05 -0.07 -0.04 0.95 -0.11 1v96A1 THR 114 H -0.03 0.66 0.32 -0.55 8.28 8.68 1v96A1 THR 114 HA 0.07 0.03 0.75 -0.75 4.39 4.49 1v96A1 THR 114 HB 0.01 0.10 -0.28 -0.04 4.32 4.11 1v96A1 THR 114 HG23 0.06 0.07 -0.29 -0.04 1.22 1.02 1v96A1 ASP 115 H 0.09 0.14 0.16 -0.55 8.40 8.24 1v96A1 ASP 115 HA 0.06 -0.01 0.73 -0.75 4.63 4.66 1v96A1 ASP 115 HB2 0.06 -0.04 0.12 -0.04 2.71 2.81 1v96A1 ASP 115 HB3 0.05 0.10 0.05 -0.04 2.70 2.85 1v96A1 ASP 116 H 0.11 -0.02 -0.23 -0.55 8.40 7.72 1v96A1 ASP 116 HA 0.05 0.30 0.93 -0.75 4.63 5.15 1v96A1 ASP 116 HB2 0.03 0.07 -0.08 -0.04 2.71 2.69 1v96A1 ASP 116 HB3 0.04 -0.04 0.13 -0.04 2.70 2.79 1v96A1 PRO 117 HA 0.25 0.07 0.32 -0.51 4.44 4.58 1v96A1 PRO 117 HB2 0.06 0.11 -0.13 -0.04 2.28 2.29 1v96A1 PRO 117 HB3 0.05 0.04 -0.11 -0.04 2.02 1.96 1v96A1 PRO 117 HG2 0.05 0.03 0.00 -0.04 2.03 2.07 1v96A1 PRO 117 HG3 0.04 0.08 -0.03 -0.04 2.03 2.08 1v96A1 PRO 117 HD2 0.06 0.28 -0.09 -0.04 3.68 3.88 1v96A1 PRO 117 HD3 0.07 0.20 -0.31 -0.04 3.65 3.57 1v96A1 LYS 118 H 0.05 0.13 -0.27 -0.55 8.42 7.78 1v96A1 LYS 118 HA 0.04 0.11 0.35 -0.75 4.32 4.06 1v96A1 LYS 118 HB2 0.02 0.03 0.07 -0.04 1.87 1.95 1v96A1 LYS 118 HB3 0.01 -0.03 0.01 -0.04 1.79 1.73 1v96A1 LYS 118 HG2 0.00 0.03 -0.18 -0.04 1.46 1.26 1v96A1 LYS 118 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 1v96A1 LYS 118 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 1v96A1 LYS 118 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 1v96A1 LYS 118 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1v96A1 LYS 118 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1v96A1 ARG 119 H -0.02 0.20 -0.32 -0.55 8.46 7.76 1v96A1 ARG 119 HA -0.08 0.10 0.37 -0.75 4.34 3.97 1v96A1 ARG 119 HB2 -0.14 -0.04 0.10 -0.04 1.90 1.78 1v96A1 ARG 119 HB3 -0.46 0.04 0.03 -0.04 1.80 1.36 1v96A1 ARG 119 HG2 -0.31 -0.02 -0.06 -0.04 1.67 1.24 1v96A1 ARG 119 HG3 -0.14 0.05 0.05 -0.04 1.67 1.59 1v96A1 ARG 119 HD2 -0.14 0.01 0.02 -0.04 3.22 3.07 1v96A1 ARG 119 HD3 -0.14 0.00 0.02 -0.04 3.22 3.07 1v96A1 TYR 120 H 0.10 0.30 -0.37 -0.55 8.29 7.77 1v96A1 TYR 120 HA 0.02 0.12 0.62 -0.75 4.56 4.57 1v96A1 TYR 120 HB2 0.01 0.13 -0.03 -0.04 3.06 3.13 1v96A1 TYR 120 HB3 0.02 -0.02 0.03 -0.04 2.98 2.96 1v96A1 TYR 120 HD2 0.01 0.06 -0.06 -0.04 7.15 7.12 1v96A1 TYR 120 HE2 0.01 -0.07 -0.06 -0.04 6.85 6.68 1v96A1 GLU 121 H 0.08 0.35 -0.35 -0.55 8.60 8.12 1v96A1 GLU 121 HA 0.06 0.00 0.32 -0.75 4.29 3.93 1v96A1 GLU 121 HB2 0.04 -0.01 0.18 -0.04 2.09 2.25 1v96A1 GLU 121 HB3 0.03 0.09 0.07 -0.04 1.99 2.14 1v96A1 GLU 121 HG2 0.02 -0.00 -0.00 -0.04 2.34 2.31 1v96A1 GLU 121 HG3 0.01 -0.01 -0.10 -0.04 2.34 2.20 1v96A1 PRO 122 HA 0.03 0.08 0.41 -0.51 4.44 4.45 1v96A1 PRO 122 HB2 0.08 0.00 -0.08 -0.04 2.28 2.25 1v96A1 PRO 122 HB3 0.06 0.05 0.06 -0.04 2.02 2.15 1v96A1 PRO 122 HG2 0.02 0.03 -0.01 -0.04 2.03 2.03 1v96A1 PRO 122 HG3 0.02 0.04 -0.00 -0.04 2.03 2.05 1v96A1 PRO 122 HD2 0.04 0.17 -0.29 -0.04 3.68 3.56 1v96A1 PRO 122 HD3 0.03 0.16 -0.02 -0.04 3.65 3.78 1v96A1 ILE 123 H 0.13 0.61 -0.45 -0.55 8.25 7.98 1v96A1 ILE 123 HA 0.43 0.15 0.69 -0.75 4.18 4.69 1v96A1 ILE 123 HB 0.17 0.13 0.02 -0.04 1.89 2.18 1v96A1 ILE 123 HG12 0.17 0.02 -0.12 -0.04 1.49 1.52 1v96A1 ILE 123 HG13 0.16 -0.02 -0.13 -0.04 1.21 1.18 1v96A1 ILE 123 HG23 0.19 -0.03 -0.03 -0.04 0.93 1.01 1v96A1 ILE 123 HD13 0.17 -0.03 -0.06 -0.04 0.88 0.92 1v96A1 ARG 124 H 0.05 0.49 -0.12 -0.55 8.46 8.33 1v96A1 ARG 124 HA 0.03 0.19 0.44 -0.75 4.34 4.24 1v96A1 ARG 124 HB2 -0.01 0.15 0.19 -0.04 1.90 2.19 1v96A1 ARG 124 HB3 -0.01 -0.01 0.01 -0.04 1.80 1.74 1v96A1 ARG 124 HG2 0.03 -0.05 0.00 -0.04 1.67 1.62 1v96A1 ARG 124 HG3 0.03 -0.05 0.10 -0.04 1.67 1.71 1v96A1 ARG 124 HD2 0.00 0.21 0.13 -0.04 3.22 3.52 1v96A1 ARG 124 HD3 0.01 -0.12 0.02 -0.04 3.22 3.09 1v96A1 ARG 125 H -0.14 0.20 -0.26 -0.55 8.46 7.71 1v96A1 ARG 125 HA -0.14 0.07 0.36 -0.75 4.34 3.87 1v96A1 ARG 125 HB2 -0.35 0.00 0.08 -0.04 1.90 1.59 1v96A1 ARG 125 HB3 -0.21 -0.02 0.07 -0.04 1.80 1.61 1v96A1 ARG 125 HG2 -0.38 0.08 -0.03 -0.04 1.67 1.30 1v96A1 ARG 125 HG3 -1.45 0.01 -0.16 -0.04 1.67 0.03 1v96A1 ARG 125 HD2 -0.45 0.00 -0.02 -0.04 3.22 2.71 1v96A1 ARG 125 HD3 -0.31 -0.04 -0.01 -0.04 3.22 2.83 1v96A1 PHE 126 H -0.04 0.45 -0.60 -0.55 8.34 7.60 1v96A1 PHE 126 HA 0.01 0.15 0.75 -0.75 4.62 4.78 1v96A1 PHE 126 HB2 0.02 0.11 0.09 -0.04 3.15 3.33 1v96A1 PHE 126 HB3 0.02 -0.05 0.16 -0.04 3.06 3.14 1v96A1 PHE 126 HD2 0.02 -0.00 0.05 -0.04 7.28 7.30 1v96A1 PHE 126 HE2 0.01 0.02 -0.02 -0.04 7.38 7.35 1v96A1 PHE 126 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1v96A1 GLY 127 H 0.03 0.55 -0.19 -0.55 8.43 8.27 1v96A1 GLY 127 HA2 0.02 0.01 0.25 -0.51 4.01 3.78 1v96A1 GLY 127 HA3 0.05 0.16 0.83 -0.51 4.01 4.55 1v96A1 LEU 128 H 0.07 0.17 -0.02 -0.55 8.37 8.05 1v96A1 LEU 128 HA 0.00 0.13 0.55 -0.75 4.35 4.28 1v96A1 LEU 128 HB2 0.05 0.02 -0.09 -0.04 1.64 1.58 1v96A1 LEU 128 HB3 0.06 -0.05 -0.28 -0.04 1.64 1.32 1v96A1 LEU 128 HG -0.04 -0.00 -0.51 -0.04 1.64 1.05 1v96A1 LEU 128 HD13 -0.08 0.02 0.01 -0.04 0.93 0.83 1v96A1 LEU 128 HD23 -0.00 -0.03 -0.14 -0.04 0.89 0.68 1v96A1 ASP 129 H -0.04 0.27 0.18 -0.55 8.40 8.26 1v96A1 ASP 129 HA -0.02 0.14 0.90 -0.75 4.63 4.90 1v96A1 ASP 129 HB2 -0.04 0.02 0.08 -0.04 2.71 2.73 1v96A1 ASP 129 HB3 -0.03 0.02 0.00 -0.04 2.70 2.65 1v96A1 THR 130 H -0.02 0.20 0.15 -0.55 8.28 8.05 1v96A1 THR 130 HA -0.11 0.28 1.04 -0.75 4.39 4.85 1v96A1 THR 130 HB -0.05 -0.07 0.08 -0.04 4.32 4.24 1v96A1 THR 130 HG23 -0.07 0.00 -0.26 -0.04 1.22 0.85 1v96A1 MET 131 H -0.08 0.48 0.25 -0.55 8.47 8.58 1v96A1 MET 131 HA 0.00 0.14 0.59 -0.75 4.52 4.50 1v96A1 MET 131 HB2 -0.02 0.13 -0.24 -0.04 2.15 1.99 1v96A1 MET 131 HB3 -0.05 -0.05 -0.10 -0.04 2.03 1.79 1v96A1 MET 131 HG2 0.08 0.05 -0.15 -0.04 2.63 2.57 1v96A1 MET 131 HG3 0.04 0.02 0.04 -0.04 2.56 2.61 1v96A1 MET 131 HE3 0.05 0.03 -0.07 -0.04 2.10 2.06 1v96A1 PRO 132 HA 0.04 0.31 0.66 -0.51 4.44 4.94 1v96A1 PRO 132 HB2 0.05 -0.17 0.11 -0.04 2.28 2.23 1v96A1 PRO 132 HB3 0.04 0.06 0.17 -0.04 2.02 2.25 1v96A1 PRO 132 HG2 0.03 0.10 0.09 -0.04 2.03 2.21 1v96A1 PRO 132 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 1v96A1 PRO 132 HD2 0.04 0.12 0.20 -0.04 3.68 4.00 1v96A1 PRO 132 HD3 0.02 0.20 0.14 -0.04 3.65 3.98 1v96A1 LEU 133 H 0.07 0.34 0.11 -0.55 8.37 8.34 1v96A1 LEU 133 HA 0.15 0.13 0.34 -0.75 4.35 4.21 1v96A1 LEU 133 HB2 0.10 -0.09 -0.14 -0.04 1.64 1.47 1v96A1 LEU 133 HB3 0.09 -0.04 0.03 -0.04 1.64 1.67 1v96A1 LEU 133 HG 0.13 0.03 -0.27 -0.04 1.64 1.48 1v96A1 LEU 133 HD13 0.25 0.01 -0.05 -0.04 0.93 1.10 1v96A1 LEU 133 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.87 1v96A1 ASP 134 H 0.07 0.10 -0.11 -0.55 8.40 7.92 1v96A1 ASP 134 HA 0.07 0.10 0.36 -0.75 4.63 4.40 1v96A1 ASP 134 HB2 0.04 0.08 -0.01 -0.04 2.71 2.78 1v96A1 ASP 134 HB3 0.04 0.02 0.09 -0.04 2.70 2.81 1v96A1 LYS 135 H 0.07 0.09 -0.34 -0.55 8.42 7.70 1v96A1 LYS 135 HA 0.03 0.09 0.49 -0.75 4.32 4.18 1v96A1 LYS 135 HB2 0.06 0.09 0.08 -0.04 1.87 2.06 1v96A1 LYS 135 HB3 0.04 0.06 -0.01 -0.04 1.79 1.84 1v96A1 LYS 135 HG2 0.03 0.03 -0.00 -0.04 1.46 1.47 1v96A1 LYS 135 HG3 0.04 -0.11 0.02 -0.04 1.46 1.37 1v96A1 LYS 135 HD2 0.03 -0.00 0.04 -0.04 1.69 1.72 1v96A1 LYS 135 HD3 0.03 0.06 0.01 -0.04 1.68 1.73 1v96A1 LYS 135 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 1v96A1 LYS 135 HE3 0.02 -0.05 0.01 -0.04 2.99 2.94 1v96A1 PHE 136 H 0.20 0.45 -0.17 -0.55 8.34 8.27 1v96A1 PHE 136 HA -0.02 0.07 0.37 -0.75 4.62 4.28 1v96A1 PHE 136 HB2 -0.05 0.02 -0.01 -0.04 3.15 3.07 1v96A1 PHE 136 HB3 0.02 0.06 0.14 -0.04 3.06 3.24 1v96A1 PHE 136 HD2 -0.03 -0.01 -0.10 -0.04 7.28 7.10 1v96A1 PHE 136 HE2 -0.27 0.06 -0.10 -0.04 7.38 7.02 1v96A1 PHE 136 HZ -0.44 0.08 -0.09 -0.04 7.32 6.83 1v96A1 ILE 137 H 0.15 0.59 -0.12 -0.55 8.25 8.32 1v96A1 ILE 137 HA -0.15 0.04 0.37 -0.75 4.18 3.69 1v96A1 ILE 137 HB 0.05 0.11 0.10 -0.04 1.89 2.10 1v96A1 ILE 137 HG12 0.19 -0.01 -0.01 -0.04 1.49 1.61 1v96A1 ILE 137 HG13 0.20 0.29 0.04 -0.04 1.21 1.70 1v96A1 ILE 137 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 1v96A1 ILE 137 HD13 0.08 -0.03 -0.08 -0.04 0.88 0.81 1v96A1 LYS 138 H -0.01 0.38 -0.26 -0.55 8.42 7.98 1v96A1 LYS 138 HA -0.03 0.02 0.46 -0.75 4.32 4.02 1v96A1 LYS 138 HB2 -0.00 0.08 0.16 -0.04 1.87 2.07 1v96A1 LYS 138 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 1v96A1 LYS 138 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.42 1v96A1 LYS 138 HG3 0.01 0.12 0.09 -0.04 1.46 1.63 1v96A1 LYS 138 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 1v96A1 LYS 138 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 1v96A1 LYS 138 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1v96A1 LYS 138 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 1v96A1 GLU 139 H -0.09 0.50 -0.22 -0.55 8.60 8.25 1v96A1 GLU 139 HA -0.04 0.03 0.48 -0.75 4.29 4.01 1v96A1 GLU 139 HB2 -0.02 0.00 0.09 -0.04 2.09 2.12 1v96A1 GLU 139 HB3 -0.13 0.13 0.16 -0.04 1.99 2.10 1v96A1 GLU 139 HG2 0.02 -0.00 -0.04 -0.04 2.34 2.28 1v96A1 GLU 139 HG3 -0.01 0.01 -0.18 -0.04 2.34 2.12 1v96A1 VAL 140 H -0.29 0.56 -0.09 -0.55 8.24 7.86 1v96A1 VAL 140 HA -0.06 0.06 0.43 -0.75 4.13 3.81 1v96A1 VAL 140 HB -0.24 0.07 0.15 -0.04 2.12 2.06 1v96A1 VAL 140 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 1v96A1 VAL 140 HG23 -0.72 0.06 -0.01 -0.04 0.95 0.23 1v96A1 GLU 141 H -0.08 0.53 -0.18 -0.55 8.60 8.32 1v96A1 GLU 141 HA -0.02 -0.00 0.40 -0.75 4.29 3.91 1v96A1 GLU 141 HB2 -0.03 0.13 0.19 -0.04 2.09 2.34 1v96A1 GLU 141 HB3 -0.02 -0.04 -0.00 -0.04 1.99 1.89 1v96A1 GLU 141 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.25 1v96A1 GLU 141 HG3 -0.03 0.13 0.07 -0.04 2.34 2.47 1v96A1 LEU 142 H -0.03 0.52 -0.19 -0.55 8.37 8.12 1v96A1 LEU 142 HA -0.01 -0.01 0.41 -0.75 4.35 3.98 1v96A1 LEU 142 HB2 -0.01 0.03 0.14 -0.04 1.64 1.76 1v96A1 LEU 142 HB3 -0.02 0.14 0.16 -0.04 1.64 1.88 1v96A1 LEU 142 HG -0.01 0.00 -0.14 -0.04 1.64 1.46 1v96A1 LEU 142 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 1v96A1 LEU 142 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1v96A1 MET 143 H -0.02 0.50 -0.25 -0.55 8.47 8.16 1v96A1 MET 143 HA -0.01 0.00 0.42 -0.75 4.52 4.18 1v96A1 MET 143 HB2 0.01 0.00 0.13 -0.04 2.15 2.25 1v96A1 MET 143 HB3 0.00 0.18 0.18 -0.04 2.03 2.35 1v96A1 MET 143 HG2 -0.03 -0.01 -0.25 -0.04 2.63 2.30 1v96A1 MET 143 HG3 -0.03 -0.04 0.02 -0.04 2.56 2.47 1v96A1 MET 143 HE3 0.10 -0.01 -0.03 -0.04 2.10 2.13 1v96A1 VAL 144 H -0.01 0.51 -0.14 -0.55 8.24 8.06 1v96A1 VAL 144 HA -0.01 0.03 0.43 -0.75 4.13 3.82 1v96A1 VAL 144 HB -0.01 0.12 0.18 -0.04 2.12 2.37 1v96A1 VAL 144 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 1v96A1 VAL 144 HG23 -0.00 0.03 0.02 -0.04 0.95 0.96 1v96A1 GLU 145 H -0.01 0.61 -0.06 -0.55 8.60 8.59 1v96A1 GLU 145 HA -0.01 -0.01 0.31 -0.75 4.29 3.83 1v96A1 GLU 145 HB2 -0.01 0.09 0.14 -0.04 2.09 2.28 1v96A1 GLU 145 HB3 -0.01 -0.02 -0.04 -0.04 1.99 1.89 1v96A1 GLU 145 HG2 -0.01 -0.05 0.00 -0.04 2.34 2.24 1v96A1 GLU 145 HG3 -0.01 0.14 0.06 -0.04 2.34 2.49 1v96A1 LYS 146 H -0.01 0.56 -0.25 -0.55 8.42 8.16 1v96A1 LYS 146 HA -0.01 0.01 0.39 -0.75 4.32 3.96 1v96A1 LYS 146 HB2 -0.01 0.14 0.14 -0.04 1.87 2.11 1v96A1 LYS 146 HB3 -0.01 -0.07 0.02 -0.04 1.79 1.69 1v96A1 LYS 146 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.38 1v96A1 LYS 146 HG3 -0.01 0.20 0.08 -0.04 1.46 1.70 1v96A1 LYS 146 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 1v96A1 LYS 146 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 1v96A1 LYS 146 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1v96A1 LYS 146 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1v96A1 GLU 147 H -0.01 0.44 -0.22 -0.55 8.60 8.26 1v96A1 GLU 147 HA -0.01 -0.02 0.43 -0.75 4.29 3.93 1v96A1 GLU 147 HB2 -0.02 0.18 0.25 -0.04 2.09 2.46 1v96A1 GLU 147 HB3 -0.02 -0.08 -0.01 -0.04 1.99 1.84 1v96A1 GLU 147 HG2 -0.02 -0.06 0.06 -0.04 2.34 2.27 1v96A1 GLU 147 HG3 -0.02 0.14 0.06 -0.04 2.34 2.47 1v96A1 LEU 148 H -0.01 0.48 -0.21 -0.55 8.37 8.08 1v96A1 LEU 148 HA -0.01 0.12 0.75 -0.75 4.35 4.46 1v96A1 LEU 148 HB2 -0.01 -0.00 0.10 -0.04 1.64 1.69 1v96A1 LEU 148 HB3 -0.01 -0.08 0.15 -0.04 1.64 1.66 1v96A1 LEU 148 HG -0.01 0.34 0.02 -0.04 1.64 1.95 1v96A1 LEU 148 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.82 1v96A1 LEU 148 HD23 -0.01 -0.03 -0.15 -0.04 0.89 0.65 1v96A1 ILE 149 H -0.01 0.29 -0.30 -0.55 8.25 7.68 1v96A1 ILE 149 HA -0.00 0.00 0.31 -0.75 4.18 3.73 1v96A1 ILE 149 HB -0.01 0.23 -0.22 -0.04 1.89 1.86 1v96A1 ILE 149 HG12 -0.00 -0.17 0.01 -0.04 1.49 1.29 1v96A1 ILE 149 HG13 -0.00 0.04 0.31 -0.04 1.21 1.52 1v96A1 ILE 149 HG23 -0.00 -0.05 0.01 -0.04 0.93 0.85 1v96A1 ILE 149 HD13 -0.01 -0.16 -0.17 -0.04 0.88 0.50