============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 10 1.000 -11.731 -9.636 3.100 -99.200 -91.000 HIS 18 0.900 -2.191 5.705 -8.224 -99.200 -91.000 TRP 19 1.040 -5.436 13.824 -9.174 -99.200 -91.000 TRP6 19 1.020 -6.256 12.352 -10.885 -99.200 -91.000 PHE 29 1.000 -13.655 5.752 -4.286 -99.200 -91.000 TYR 53 0.840 1.396 9.474 12.918 -99.200 -91.000 PHE 71 1.000 -24.468 7.445 -5.323 -99.200 -91.000 PHE 76 1.000 -6.317 10.254 -3.015 -99.200 -91.000 PHE 86 1.000 2.070 4.848 -3.035 -99.200 -91.000 PHE 93 1.000 -18.455 -1.026 12.671 -99.200 -91.000 TYR 102 0.840 -4.551 -0.533 -3.470 -99.200 -91.000 HIS 103 0.900 2.386 -1.022 0.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1co1A7 GLU 21 HA 0.01 -0.07 0.23 -0.75 4.29 3.71 1co1A7 GLU 21 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 1co1A7 GLU 21 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 1co1A7 GLU 21 HG2 0.03 0.08 0.04 -0.04 2.34 2.45 1co1A7 GLU 21 HG3 0.02 -0.02 0.11 -0.04 2.34 2.42 1co1A7 LEU 22 H 0.02 0.22 0.24 -0.55 8.37 8.30 1co1A7 LEU 22 HA 0.02 0.14 0.63 -0.75 4.35 4.39 1co1A7 LEU 22 HB2 0.01 -0.01 -0.16 -0.04 1.64 1.44 1co1A7 LEU 22 HB3 0.00 -0.01 0.01 -0.04 1.64 1.60 1co1A7 LEU 22 HG 0.00 -0.02 -0.09 -0.04 1.64 1.49 1co1A7 LEU 22 HD13 0.00 0.02 0.06 -0.04 0.93 0.98 1co1A7 LEU 22 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 1co1A7 VAL 23 H -0.02 0.57 0.18 -0.55 8.24 8.42 1co1A7 VAL 23 HA -0.06 0.17 0.79 -0.75 4.13 4.28 1co1A7 VAL 23 HB -0.15 -0.10 0.01 -0.04 2.12 1.84 1co1A7 VAL 23 HG13 -0.77 -0.01 -0.06 -0.04 0.97 0.09 1co1A7 VAL 23 HG23 -0.06 0.01 -0.06 -0.04 0.95 0.80 1co1A7 ARG 24 H 0.01 0.67 -0.42 -0.55 8.46 8.16 1co1A7 ARG 24 HA 0.02 0.31 0.78 -0.75 4.34 4.70 1co1A7 ARG 24 HB2 -0.01 0.00 0.00 -0.04 1.90 1.86 1co1A7 ARG 24 HB3 0.00 -0.01 -0.05 -0.04 1.80 1.70 1co1A7 ARG 24 HG2 0.00 0.01 0.05 -0.04 1.67 1.69 1co1A7 ARG 24 HG3 0.02 0.01 0.18 -0.04 1.67 1.83 1co1A7 ARG 24 HD2 0.02 0.06 -0.26 -0.04 3.22 3.00 1co1A7 ARG 24 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1co1A7 THR 25 H 0.06 0.18 -0.07 -0.55 8.28 7.90 1co1A7 THR 25 HA 0.08 0.22 0.85 -0.75 4.39 4.78 1co1A7 THR 25 HB 0.17 0.04 -0.14 -0.04 4.32 4.36 1co1A7 THR 25 HG23 0.11 -0.05 -0.05 -0.04 1.22 1.18 1co1A7 ASP 26 H 0.11 0.11 0.14 -0.55 8.40 8.21 1co1A7 ASP 26 HA 0.06 0.08 0.36 -0.75 4.63 4.38 1co1A7 ASP 26 HB2 0.11 -0.20 0.25 -0.04 2.71 2.83 1co1A7 ASP 26 HB3 0.18 0.01 0.09 -0.04 2.70 2.93 1co1A7 SER 27 H 0.07 0.08 -0.26 -0.55 8.46 7.81 1co1A7 SER 27 HA -0.13 0.22 0.66 -0.75 4.49 4.49 1co1A7 SER 27 HB2 -0.90 -0.03 0.09 -0.04 3.95 3.08 1co1A7 SER 27 HB3 -0.64 -0.04 0.07 -0.04 3.93 3.28 1co1A7 PRO 28 HA -0.06 0.07 0.30 -0.51 4.44 4.24 1co1A7 PRO 28 HB2 -0.07 0.02 -0.03 -0.04 2.28 2.15 1co1A7 PRO 28 HB3 -0.04 0.05 0.07 -0.04 2.02 2.05 1co1A7 PRO 28 HG2 -0.04 0.02 0.04 -0.04 2.03 2.01 1co1A7 PRO 28 HG3 -0.03 0.10 0.01 -0.04 2.03 2.07 1co1A7 PRO 28 HD2 -0.10 0.08 0.16 -0.04 3.68 3.78 1co1A7 PRO 28 HD3 -0.05 0.28 -0.05 -0.04 3.65 3.79 1co1A7 ASN 29 H -0.31 -0.01 -0.60 -0.55 8.53 7.07 1co1A7 ASN 29 HA -0.14 0.02 0.47 -0.75 4.76 4.36 1co1A7 ASN 29 HB2 -0.73 -0.09 0.03 -0.04 2.88 2.05 1co1A7 ASN 29 HB3 -0.36 0.20 0.05 -0.04 2.79 2.64 1co1A7 ASN 29 HD21 -0.08 0.70 0.18 -0.04 7.03 7.78 1co1A7 ASN 29 HD22 -0.08 -0.11 0.02 -0.04 7.74 7.53 1co1A7 PHE 30 H -0.40 0.51 -0.13 -0.55 8.34 7.77 1co1A7 PHE 30 HA -0.01 0.14 0.76 -0.75 4.62 4.75 1co1A7 PHE 30 HB2 -0.01 -0.10 0.10 -0.04 3.15 3.09 1co1A7 PHE 30 HB3 -0.02 0.09 -0.05 -0.04 3.06 3.05 1co1A7 PHE 30 HD2 -0.00 0.06 -0.08 -0.04 7.28 7.22 1co1A7 PHE 30 HE2 0.01 -0.01 -0.09 -0.04 7.38 7.25 1co1A7 PHE 30 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.22 1co1A7 LEU 31 H 0.08 0.61 0.30 -0.55 8.37 8.82 1co1A7 LEU 31 HA 0.02 0.09 0.66 -0.75 4.35 4.37 1co1A7 LEU 31 HB2 0.01 0.06 -0.14 -0.04 1.64 1.52 1co1A7 LEU 31 HB3 0.02 0.10 0.11 -0.04 1.64 1.83 1co1A7 LEU 31 HG 0.00 -0.10 -0.14 -0.04 1.64 1.36 1co1A7 LEU 31 HD13 -0.00 0.00 -0.08 -0.04 0.93 0.82 1co1A7 LEU 31 HD23 0.00 0.00 -0.25 -0.04 0.89 0.61 1co1A7 CYS 32 H -0.03 0.53 0.14 -0.55 8.50 8.60 1co1A7 CYS 32 HA -0.01 0.12 0.82 -0.75 4.58 4.76 1co1A7 CYS 32 HB2 -0.14 0.01 0.08 -0.04 2.97 2.87 1co1A7 CYS 32 HB3 -0.07 -0.07 -0.02 -0.04 2.97 2.78 1co1A7 SER 33 H 0.00 0.34 0.20 -0.55 8.46 8.45 1co1A7 SER 33 HA -0.01 0.01 0.66 -0.75 4.49 4.41 1co1A7 SER 33 HB2 -0.00 0.23 0.16 -0.04 3.95 4.30 1co1A7 SER 33 HB3 -0.01 -0.05 0.02 -0.04 3.93 3.85 1co1A7 VAL 34 H 0.01 0.34 0.18 -0.55 8.24 8.21 1co1A7 VAL 34 HA -0.07 0.13 0.50 -0.75 4.13 3.95 1co1A7 VAL 34 HB 0.18 0.02 -0.07 -0.04 2.12 2.20 1co1A7 VAL 34 HG13 0.07 -0.00 -0.17 -0.04 0.97 0.83 1co1A7 VAL 34 HG23 -0.02 0.06 0.04 -0.04 0.95 0.99 1co1A7 LEU 35 H -0.09 0.14 0.11 -0.55 8.37 7.98 1co1A7 LEU 35 HA -0.01 0.16 0.59 -0.75 4.35 4.34 1co1A7 LEU 35 HB2 0.00 0.08 0.00 -0.04 1.64 1.68 1co1A7 LEU 35 HB3 -0.03 0.02 0.07 -0.04 1.64 1.65 1co1A7 LEU 35 HG -0.07 -0.03 -0.32 -0.04 1.64 1.18 1co1A7 LEU 35 HD13 0.04 0.02 -0.06 -0.04 0.93 0.88 1co1A7 LEU 35 HD23 -0.13 -0.01 0.03 -0.04 0.89 0.74 1co1A7 PRO 36 HA -0.21 0.03 0.33 -0.51 4.44 4.08 1co1A7 PRO 36 HB2 0.11 0.07 0.10 -0.04 2.28 2.52 1co1A7 PRO 36 HB3 0.16 0.02 0.04 -0.04 2.02 2.20 1co1A7 PRO 36 HG2 0.07 0.03 0.09 -0.04 2.03 2.19 1co1A7 PRO 36 HG3 0.07 0.05 0.07 -0.04 2.03 2.18 1co1A7 PRO 36 HD2 0.02 0.06 0.16 -0.04 3.68 3.89 1co1A7 PRO 36 HD3 0.04 0.18 0.19 -0.04 3.65 4.01 1co1A7 THR 37 H -0.40 0.34 0.15 -0.55 8.28 7.82 1co1A7 THR 37 HA -0.22 0.15 0.51 -0.75 4.39 4.07 1co1A7 THR 37 HB -1.52 0.02 -0.04 -0.04 4.32 2.74 1co1A7 THR 37 HG23 -0.47 0.04 -0.07 -0.04 1.22 0.69 1co1A7 HIS 38 H -0.25 0.03 0.02 -0.55 8.41 7.67 1co1A7 HIS 38 HA 0.20 -0.07 0.28 -0.75 4.63 4.29 1co1A7 HIS 38 HB2 -0.03 0.29 0.08 -0.04 3.26 3.56 1co1A7 HIS 38 HB3 -0.16 -0.07 -0.14 -0.04 3.20 2.79 1co1A7 HIS 38 HD2 -0.02 -0.04 -0.11 -0.04 6.97 6.76 1co1A7 HIS 38 HE1 0.03 0.04 -0.17 -0.04 7.75 7.61 1co1A7 TRP 39 H -0.12 0.21 0.06 -0.55 7.97 7.58 1co1A7 TRP 39 HA -0.07 0.20 0.53 -0.75 4.62 4.53 1co1A7 TRP 39 HB2 -0.05 -0.06 0.03 -0.04 3.23 3.10 1co1A7 TRP 39 HB3 -0.02 0.21 -0.24 -0.04 3.23 3.15 1co1A7 TRP 39 HD1 -0.09 0.23 -0.41 -0.04 7.22 6.91 1co1A7 TRP 39 HE1 -0.03 0.06 -0.13 -0.04 10.20 10.06 1co1A7 TRP 39 HE3 -0.02 0.31 -0.15 -0.04 7.59 7.69 1co1A7 TRP 39 HZ2 -0.00 0.01 -0.05 -0.04 7.44 7.35 1co1A7 TRP 39 HZ3 -0.03 0.11 -0.03 -0.04 7.13 7.14 1co1A7 TRP 39 HH2 -0.01 -0.00 -0.07 -0.04 7.19 7.07 1co1A7 ARG 40 H 0.23 0.20 -0.16 -0.55 8.46 8.17 1co1A7 ARG 40 HA -0.14 0.05 0.38 -0.75 4.34 3.88 1co1A7 ARG 40 HB2 0.02 0.36 0.08 -0.04 1.90 2.32 1co1A7 ARG 40 HB3 0.10 -0.03 -0.29 -0.04 1.80 1.54 1co1A7 ARG 40 HG2 0.01 -0.15 -0.25 -0.04 1.67 1.24 1co1A7 ARG 40 HG3 0.01 0.03 -0.12 -0.04 1.67 1.54 1co1A7 ARG 40 HD2 0.02 0.01 0.02 -0.04 3.22 3.24 1co1A7 ARG 40 HD3 0.03 -0.03 0.07 -0.04 3.22 3.25 1co1A7 CYS 41 H -0.46 0.31 0.23 -0.55 8.50 8.03 1co1A7 CYS 41 HA -0.04 0.15 0.39 -0.75 4.58 4.32 1co1A7 CYS 41 HB2 -0.50 0.08 0.07 -0.04 2.97 2.58 1co1A7 CYS 41 HB3 -0.41 0.11 0.31 -0.04 2.97 2.94 1co1A7 ASN 42 H -0.08 0.29 0.14 -0.55 8.53 8.34 1co1A7 ASN 42 HA 0.01 -0.08 0.29 -0.75 4.76 4.23 1co1A7 ASN 42 HB2 0.02 0.16 -0.18 -0.04 2.88 2.84 1co1A7 ASN 42 HB3 0.03 0.11 0.04 -0.04 2.79 2.93 1co1A7 ASN 42 HD21 0.02 0.04 -0.01 -0.04 7.03 7.04 1co1A7 ASN 42 HD22 0.02 -0.04 -0.03 -0.04 7.74 7.64 1co1A7 LYS 43 H 0.04 -0.04 -0.70 -0.55 8.42 7.17 1co1A7 LYS 43 HA 0.08 -0.00 0.20 -0.75 4.32 3.84 1co1A7 LYS 43 HB2 0.06 -0.15 -0.10 -0.04 1.87 1.64 1co1A7 LYS 43 HB3 0.05 0.12 0.21 -0.04 1.79 2.13 1co1A7 LYS 43 HG2 0.08 -0.00 0.06 -0.04 1.46 1.55 1co1A7 LYS 43 HG3 0.09 0.09 -0.01 -0.04 1.46 1.59 1co1A7 LYS 43 HD2 0.06 -0.17 -0.04 -0.04 1.69 1.50 1co1A7 LYS 43 HD3 0.04 0.12 -0.02 -0.04 1.68 1.78 1co1A7 LYS 43 HE2 0.03 0.06 0.03 -0.04 2.99 3.07 1co1A7 LYS 43 HE3 0.05 -0.02 0.03 -0.04 2.99 3.01 1co1A7 THR 44 H 0.06 0.42 -0.09 -0.55 8.28 8.12 1co1A7 THR 44 HA 0.05 0.04 0.25 -0.75 4.39 3.97 1co1A7 THR 44 HB 0.12 -0.05 0.16 -0.04 4.32 4.51 1co1A7 THR 44 HG23 0.07 -0.01 -0.08 -0.04 1.22 1.15 1co1A7 LEU 45 H 0.09 0.10 -0.08 -0.55 8.37 7.93 1co1A7 LEU 45 HA 0.06 0.22 0.81 -0.75 4.35 4.68 1co1A7 LEU 45 HB2 0.08 0.04 0.02 -0.04 1.64 1.74 1co1A7 LEU 45 HB3 0.09 0.03 -0.09 -0.04 1.64 1.63 1co1A7 LEU 45 HG 0.14 -0.02 -0.00 -0.04 1.64 1.72 1co1A7 LEU 45 HD13 0.16 0.01 -0.03 -0.04 0.93 1.03 1co1A7 LEU 45 HD23 0.29 -0.01 0.04 -0.04 0.89 1.17 1co1A7 PRO 46 HA 0.03 -0.02 0.61 -0.51 4.44 4.55 1co1A7 PRO 46 HB2 0.05 -0.01 -0.05 -0.04 2.28 2.23 1co1A7 PRO 46 HB3 0.07 0.01 0.08 -0.04 2.02 2.14 1co1A7 PRO 46 HG2 0.05 0.04 0.10 -0.04 2.03 2.17 1co1A7 PRO 46 HG3 0.06 0.06 0.06 -0.04 2.03 2.17 1co1A7 PRO 46 HD2 0.04 0.11 0.23 -0.04 3.68 4.03 1co1A7 PRO 46 HD3 0.05 0.27 -0.01 -0.04 3.65 3.92 1co1A7 ILE 47 H -0.11 0.07 0.21 -0.55 8.25 7.87 1co1A7 ILE 47 HA -0.08 0.20 0.76 -0.75 4.18 4.30 1co1A7 ILE 47 HB -0.24 0.02 0.06 -0.04 1.89 1.69 1co1A7 ILE 47 HG12 -0.02 -0.01 -0.07 -0.04 1.49 1.35 1co1A7 ILE 47 HG13 -0.01 0.07 -0.43 -0.04 1.21 0.80 1co1A7 ILE 47 HG23 -0.09 0.01 0.07 -0.04 0.93 0.87 1co1A7 ILE 47 HD13 -0.05 -0.02 0.02 -0.04 0.88 0.79 1co1A7 ALA 48 H -0.25 -0.14 0.07 -0.55 8.40 7.53 1co1A7 ALA 48 HA -0.19 0.01 0.14 -0.75 4.34 3.55 1co1A7 ALA 48 HB3 -0.10 0.05 -0.10 -0.04 1.41 1.23 1co1A7 PHE 49 H 0.04 0.72 0.16 -0.55 8.34 8.70 1co1A7 PHE 49 HA -0.04 0.20 0.85 -0.75 4.62 4.88 1co1A7 PHE 49 HB2 -0.02 0.03 -0.01 -0.04 3.15 3.11 1co1A7 PHE 49 HB3 -0.05 0.00 -0.07 -0.04 3.06 2.91 1co1A7 PHE 49 HD2 -0.04 0.09 -0.06 -0.04 7.28 7.23 1co1A7 PHE 49 HE2 -0.07 -0.11 -0.04 -0.04 7.38 7.11 1co1A7 PHE 49 HZ -0.06 -0.01 -0.04 -0.04 7.32 7.17 1co1A7 LYS 50 H 0.04 0.61 0.23 -0.55 8.42 8.75 1co1A7 LYS 50 HA 0.03 0.34 0.90 -0.75 4.32 4.83 1co1A7 LYS 50 HB2 -0.02 -0.00 0.11 -0.04 1.87 1.92 1co1A7 LYS 50 HB3 -0.01 0.01 0.04 -0.04 1.79 1.79 1co1A7 LYS 50 HG2 -0.03 -0.00 -0.02 -0.04 1.46 1.37 1co1A7 LYS 50 HG3 -0.03 -0.02 -0.48 -0.04 1.46 0.88 1co1A7 LYS 50 HD2 -0.06 0.02 -0.11 -0.04 1.69 1.50 1co1A7 LYS 50 HD3 -0.05 -0.01 -0.05 -0.04 1.68 1.53 1co1A7 LYS 50 HE2 -0.08 -0.05 -0.06 -0.04 2.99 2.75 1co1A7 LYS 50 HE3 -0.10 0.00 -0.18 -0.04 2.99 2.67 1co1A7 VAL 51 H 0.02 0.40 0.32 -0.55 8.24 8.43 1co1A7 VAL 51 HA 0.01 0.24 0.95 -0.75 4.13 4.57 1co1A7 VAL 51 HB 0.01 0.19 -0.09 -0.04 2.12 2.18 1co1A7 VAL 51 HG13 0.01 -0.05 -0.25 -0.04 0.97 0.63 1co1A7 VAL 51 HG23 -0.00 -0.02 -0.37 -0.04 0.95 0.52 1co1A7 VAL 52 H 0.02 0.80 0.34 -0.55 8.24 8.85 1co1A7 VAL 52 HA 0.02 0.30 0.79 -0.75 4.13 4.49 1co1A7 VAL 52 HB 0.02 0.03 0.06 -0.04 2.12 2.18 1co1A7 VAL 52 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 1co1A7 VAL 52 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.87 1co1A7 ALA 53 H 0.04 0.28 0.25 -0.55 8.40 8.43 1co1A7 ALA 53 HA 0.07 0.22 0.99 -0.75 4.34 4.87 1co1A7 ALA 53 HB3 0.20 0.01 -0.17 -0.04 1.41 1.40 1co1A7 LEU 54 H 0.03 0.78 0.34 -0.55 8.37 8.97 1co1A7 LEU 54 HA 0.02 0.04 0.85 -0.75 4.35 4.51 1co1A7 LEU 54 HB2 -0.04 -0.04 0.25 -0.04 1.64 1.78 1co1A7 LEU 54 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.60 1co1A7 LEU 54 HG -0.01 0.10 0.03 -0.04 1.64 1.72 1co1A7 LEU 54 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1co1A7 LEU 54 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 1co1A7 GLY 55 H 0.03 0.18 0.14 -0.55 8.43 8.23 1co1A7 GLY 55 HA2 0.03 -0.05 0.38 -0.51 4.01 3.86 1co1A7 GLY 55 HA3 0.05 0.10 0.70 -0.51 4.01 4.34 1co1A7 ASP 56 H 0.05 0.00 0.08 -0.55 8.40 7.99 1co1A7 ASP 56 HA 0.04 -0.06 0.31 -0.75 4.63 4.17 1co1A7 ASP 56 HB2 0.11 -0.05 -0.20 -0.04 2.71 2.53 1co1A7 ASP 56 HB3 0.08 0.31 -0.03 -0.04 2.70 3.02 1co1A7 VAL 57 H 0.03 0.09 0.09 -0.55 8.24 7.90 1co1A7 VAL 57 HA 0.02 0.15 0.33 -0.75 4.13 3.88 1co1A7 VAL 57 HB 0.02 0.07 -0.11 -0.04 2.12 2.05 1co1A7 VAL 57 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.84 1co1A7 VAL 57 HG23 0.01 -0.00 0.04 -0.04 0.95 0.96 1co1A7 PRO 58 HA 0.01 0.15 0.65 -0.51 4.44 4.73 1co1A7 PRO 58 HB2 0.03 -0.02 0.04 -0.04 2.28 2.29 1co1A7 PRO 58 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1co1A7 PRO 58 HG2 0.03 0.03 -0.06 -0.04 2.03 1.99 1co1A7 PRO 58 HG3 0.02 0.06 0.04 -0.04 2.03 2.12 1co1A7 PRO 58 HD2 0.02 -0.16 0.22 -0.04 3.68 3.72 1co1A7 PRO 58 HD3 0.02 0.16 0.16 -0.04 3.65 3.95 1co1A7 ASP 59 H -0.00 0.09 0.11 -0.55 8.40 8.06 1co1A7 ASP 59 HA -0.06 0.02 0.33 -0.75 4.63 4.17 1co1A7 ASP 59 HB2 0.07 0.08 0.00 -0.04 2.71 2.82 1co1A7 ASP 59 HB3 -0.08 -0.02 0.12 -0.04 2.70 2.69 1co1A7 GLY 60 H 0.01 0.09 0.04 -0.55 8.43 8.02 1co1A7 GLY 60 HA2 -0.03 0.04 0.24 -0.51 4.01 3.75 1co1A7 GLY 60 HA3 -0.09 0.08 0.75 -0.51 4.01 4.24 1co1A7 THR 61 H -0.09 0.52 0.27 -0.55 8.28 8.43 1co1A7 THR 61 HA 0.00 -0.02 0.88 -0.75 4.39 4.50 1co1A7 THR 61 HB -0.08 0.18 -0.14 -0.04 4.32 4.24 1co1A7 THR 61 HG23 -0.20 -0.04 -0.28 -0.04 1.22 0.66 1co1A7 LEU 62 H -0.00 0.87 0.21 -0.55 8.37 8.89 1co1A7 LEU 62 HA -0.09 0.28 0.76 -0.75 4.35 4.54 1co1A7 LEU 62 HB2 0.05 0.11 0.04 -0.04 1.64 1.80 1co1A7 LEU 62 HB3 -0.00 -0.05 -0.03 -0.04 1.64 1.51 1co1A7 LEU 62 HG 0.07 -0.06 -0.23 -0.04 1.64 1.39 1co1A7 LEU 62 HD13 0.20 0.02 -0.05 -0.04 0.93 1.05 1co1A7 LEU 62 HD23 -0.11 0.00 -0.14 -0.04 0.89 0.61 1co1A7 VAL 63 H -0.09 0.88 0.17 -0.55 8.24 8.65 1co1A7 VAL 63 HA -0.07 0.01 0.50 -0.75 4.13 3.82 1co1A7 VAL 63 HB -0.13 -0.03 0.05 -0.04 2.12 1.97 1co1A7 VAL 63 HG13 -0.14 -0.01 -0.26 -0.04 0.97 0.51 1co1A7 VAL 63 HG23 -0.11 0.02 -0.27 -0.04 0.95 0.55 1co1A7 THR 64 H -0.04 0.41 0.35 -0.55 8.28 8.44 1co1A7 THR 64 HA -0.05 0.26 0.99 -0.75 4.39 4.84 1co1A7 THR 64 HB -0.03 0.15 0.24 -0.04 4.32 4.64 1co1A7 THR 64 HG23 -0.04 -0.03 -0.11 -0.04 1.22 1.00 1co1A7 VAL 65 H -0.05 0.59 0.24 -0.55 8.24 8.48 1co1A7 VAL 65 HA -0.02 0.03 0.85 -0.75 4.13 4.24 1co1A7 VAL 65 HB -0.09 -0.03 -0.01 -0.04 2.12 1.95 1co1A7 VAL 65 HG13 -0.16 0.05 -0.14 -0.04 0.97 0.68 1co1A7 VAL 65 HG23 -0.01 -0.03 0.06 -0.04 0.95 0.92 1co1A7 MET 66 H 0.02 0.41 0.12 -0.55 8.47 8.47 1co1A7 MET 66 HA 0.02 0.05 0.78 -0.75 4.52 4.63 1co1A7 MET 66 HB2 -0.01 0.30 0.23 -0.04 2.15 2.63 1co1A7 MET 66 HB3 -0.01 -0.21 0.12 -0.04 2.03 1.89 1co1A7 MET 66 HG2 -0.07 -0.04 -0.06 -0.04 2.63 2.42 1co1A7 MET 66 HG3 -0.03 0.06 -0.41 -0.04 2.56 2.13 1co1A7 MET 66 HE3 -0.11 0.01 -0.07 -0.04 2.10 1.88 1co1A7 ALA 67 H 0.12 0.23 -0.07 -0.55 8.40 8.13 1co1A7 ALA 67 HA 0.15 -0.10 0.95 -0.75 4.34 4.59 1co1A7 ALA 67 HB3 0.26 0.04 0.12 -0.04 1.41 1.79 1co1A7 GLY 68 H 0.10 0.13 -0.01 -0.55 8.43 8.11 1co1A7 GLY 68 HA2 0.07 -0.00 0.32 -0.51 4.01 3.90 1co1A7 GLY 68 HA3 0.08 -0.16 0.28 -0.51 4.01 3.70 1co1A7 ASN 69 H 0.06 0.13 -0.01 -0.55 8.53 8.17 1co1A7 ASN 69 HA 0.05 0.28 0.48 -0.75 4.76 4.82 1co1A7 ASN 69 HB2 0.04 0.18 -0.11 -0.04 2.88 2.95 1co1A7 ASN 69 HB3 0.04 0.03 -0.26 -0.04 2.79 2.57 1co1A7 ASN 69 HD21 0.03 -0.02 0.05 -0.04 7.03 7.06 1co1A7 ASN 69 HD22 0.03 0.08 0.03 -0.04 7.74 7.84 1co1A7 ASP 70 H 0.05 0.34 0.07 -0.55 8.40 8.31 1co1A7 ASP 70 HA 0.03 0.00 0.26 -0.75 4.63 4.17 1co1A7 ASP 70 HB2 0.03 0.18 -0.37 -0.04 2.71 2.51 1co1A7 ASP 70 HB3 0.02 0.04 0.16 -0.04 2.70 2.88 1co1A7 GLU 71 H 0.05 -0.18 -0.33 -0.55 8.60 7.60 1co1A7 GLU 71 HA 0.02 0.23 0.65 -0.75 4.29 4.44 1co1A7 GLU 71 HB2 0.06 0.18 -0.38 -0.04 2.09 1.91 1co1A7 GLU 71 HB3 0.09 -0.19 -0.17 -0.04 1.99 1.69 1co1A7 GLU 71 HG2 0.22 0.01 -0.09 -0.04 2.34 2.44 1co1A7 GLU 71 HG3 0.03 0.02 0.04 -0.04 2.34 2.39 1co1A7 ASN 72 H 0.07 -0.09 0.00 -0.55 8.53 7.96 1co1A7 ASN 72 HA 0.07 -0.13 0.28 -0.75 4.76 4.23 1co1A7 ASN 72 HB2 0.03 -0.01 -0.03 -0.04 2.88 2.83 1co1A7 ASN 72 HB3 0.03 0.17 0.09 -0.04 2.79 3.04 1co1A7 ASN 72 HD21 -0.01 0.05 -0.01 -0.04 7.03 7.01 1co1A7 ASN 72 HD22 -0.06 -0.00 -0.02 -0.04 7.74 7.62 1co1A7 TYR 73 H 0.15 -0.05 -0.50 -0.55 8.29 7.35 1co1A7 TYR 73 HA 0.00 0.16 0.63 -0.75 4.56 4.60 1co1A7 TYR 73 HB2 -0.00 0.16 -0.29 -0.04 3.06 2.89 1co1A7 TYR 73 HB3 0.01 -0.01 -0.13 -0.04 2.98 2.80 1co1A7 TYR 73 HD2 -0.00 0.02 0.02 -0.04 7.15 7.14 1co1A7 TYR 73 HE2 -0.00 -0.00 -0.01 -0.04 6.85 6.79 1co1A7 SER 74 H 0.01 0.14 -0.15 -0.55 8.46 7.91 1co1A7 SER 74 HA -0.01 -0.08 0.19 -0.75 4.49 3.83 1co1A7 SER 74 HB2 -0.14 0.02 -0.11 -0.04 3.95 3.67 1co1A7 SER 74 HB3 -0.20 0.19 -0.17 -0.04 3.93 3.71 1co1A7 ALA 75 H 0.05 0.07 -0.22 -0.55 8.40 7.75 1co1A7 ALA 75 HA 0.04 0.09 0.32 -0.75 4.34 4.04 1co1A7 ALA 75 HB3 0.05 -0.04 0.16 -0.04 1.41 1.54 1co1A7 GLU 76 H 0.04 0.07 0.03 -0.55 8.60 8.20 1co1A7 GLU 76 HA 0.01 0.11 0.25 -0.75 4.29 3.91 1co1A7 GLU 76 HB2 0.02 0.32 0.33 -0.04 2.09 2.71 1co1A7 GLU 76 HB3 0.02 -0.21 -0.07 -0.04 1.99 1.69 1co1A7 GLU 76 HG2 0.01 -0.03 0.11 -0.04 2.34 2.39 1co1A7 GLU 76 HG3 0.01 0.07 0.05 -0.04 2.34 2.43 1co1A7 LEU 77 H 0.02 0.36 0.19 -0.55 8.37 8.39 1co1A7 LEU 77 HA 0.06 0.07 0.40 -0.75 4.35 4.13 1co1A7 LEU 77 HB2 0.02 -0.25 0.24 -0.04 1.64 1.60 1co1A7 LEU 77 HB3 0.05 0.12 0.15 -0.04 1.64 1.92 1co1A7 LEU 77 HG -0.01 0.15 -0.10 -0.04 1.64 1.64 1co1A7 LEU 77 HD13 -0.01 0.04 -0.05 -0.04 0.93 0.87 1co1A7 LEU 77 HD23 -0.01 -0.09 -0.26 -0.04 0.89 0.49 1co1A7 ARG 78 H 0.03 0.15 0.03 -0.55 8.46 8.11 1co1A7 ARG 78 HA 0.00 0.16 0.64 -0.75 4.34 4.39 1co1A7 ARG 78 HB2 0.02 -0.04 0.04 -0.04 1.90 1.88 1co1A7 ARG 78 HB3 0.01 0.08 0.06 -0.04 1.80 1.91 1co1A7 ARG 78 HG2 0.01 0.08 0.05 -0.04 1.67 1.77 1co1A7 ARG 78 HG3 0.02 -0.08 -0.37 -0.04 1.67 1.20 1co1A7 ARG 78 HD2 0.02 0.03 -0.06 -0.04 3.22 3.17 1co1A7 ARG 78 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 1co1A7 ASN 79 H -0.01 0.20 0.03 -0.55 8.53 8.20 1co1A7 ASN 79 HA -0.03 0.18 0.35 -0.75 4.76 4.50 1co1A7 ASN 79 HB2 -0.01 0.06 -0.24 -0.04 2.88 2.66 1co1A7 ASN 79 HB3 -0.01 -0.07 -0.18 -0.04 2.79 2.49 1co1A7 ASN 79 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 1co1A7 ASN 79 HD22 -0.03 0.02 0.03 -0.04 7.74 7.72 1co1A7 ALA 80 H -0.02 0.03 -0.18 -0.55 8.40 7.69 1co1A7 ALA 80 HA -0.11 0.29 0.74 -0.75 4.34 4.51 1co1A7 ALA 80 HB3 -0.06 0.01 0.18 -0.04 1.41 1.50 1co1A7 THR 81 H -0.06 0.19 -1.76 -0.55 8.28 6.10 1co1A7 THR 81 HA -0.06 0.26 0.53 -0.75 4.39 4.36 1co1A7 THR 81 HB -0.04 0.01 0.01 -0.04 4.32 4.26 1co1A7 THR 81 HG23 -0.03 -0.06 -0.00 -0.04 1.22 1.08 1co1A7 ALA 82 H -0.09 0.38 0.17 -0.55 8.40 8.31 1co1A7 ALA 82 HA -0.10 0.12 0.93 -0.75 4.34 4.54 1co1A7 ALA 82 HB3 -0.12 0.08 -0.02 -0.04 1.41 1.30 1co1A7 ALA 83 H -0.12 0.13 0.21 -0.55 8.40 8.08 1co1A7 ALA 83 HA -0.21 0.34 0.74 -0.75 4.34 4.46 1co1A7 ALA 83 HB3 -0.23 -0.02 0.11 -0.04 1.41 1.23 1co1A7 MET 84 H -0.17 0.10 0.16 -0.55 8.47 8.01 1co1A7 MET 84 HA -0.09 -0.05 -0.03 -0.75 4.52 3.60 1co1A7 MET 84 HB2 -0.07 -0.10 -0.17 -0.04 2.15 1.76 1co1A7 MET 84 HB3 -0.06 0.23 0.34 -0.04 2.03 2.50 1co1A7 MET 84 HG2 -0.03 0.20 0.19 -0.04 2.63 2.95 1co1A7 MET 84 HG3 -0.04 -0.06 0.12 -0.04 2.56 2.54 1co1A7 MET 84 HE3 -0.01 0.06 -0.17 -0.04 2.10 1.94 1co1A7 LYS 85 H -0.05 0.61 0.21 -0.55 8.42 8.63 1co1A7 LYS 85 HA -0.05 0.08 0.07 -0.75 4.32 3.67 1co1A7 LYS 85 HB2 -0.08 0.03 -0.20 -0.04 1.87 1.57 1co1A7 LYS 85 HB3 -0.11 0.08 -0.50 -0.04 1.79 1.23 1co1A7 LYS 85 HG2 -0.06 0.00 -0.15 -0.04 1.46 1.20 1co1A7 LYS 85 HG3 -0.09 -0.04 -0.21 -0.04 1.46 1.08 1co1A7 LYS 85 HD2 -0.11 -0.05 -0.25 -0.04 1.69 1.24 1co1A7 LYS 85 HD3 -0.17 0.06 -0.43 -0.04 1.68 1.10 1co1A7 LYS 85 HE2 -0.05 0.01 -0.29 -0.04 2.99 2.63 1co1A7 LYS 85 HE3 -0.04 -0.01 -0.22 -0.04 2.99 2.68 1co1A7 ASN 86 H -0.12 0.30 -0.51 -0.55 8.53 7.65 1co1A7 ASN 86 HA -0.29 0.15 0.51 -0.75 4.76 4.38 1co1A7 ASN 86 HB2 -0.25 -0.12 0.05 -0.04 2.88 2.53 1co1A7 ASN 86 HB3 -0.26 0.03 0.01 -0.04 2.79 2.53 1co1A7 ASN 86 HD21 -0.43 -0.01 -0.05 -0.04 7.03 6.50 1co1A7 ASN 86 HD22 -0.91 -0.01 -0.07 -0.04 7.74 6.71 1co1A7 GLN 87 H -0.03 -0.18 -0.61 -0.55 8.47 7.10 1co1A7 GLN 87 HA 0.05 0.12 0.33 -0.75 4.36 4.12 1co1A7 GLN 87 HB2 0.03 0.07 -0.28 -0.04 2.15 1.94 1co1A7 GLN 87 HB3 0.01 0.02 -0.22 -0.04 2.02 1.79 1co1A7 GLN 87 HG2 0.03 0.05 -0.35 -0.04 2.40 2.08 1co1A7 GLN 87 HG3 0.02 -0.03 -0.11 -0.04 2.39 2.22 1co1A7 GLN 87 HE21 0.06 0.44 0.03 -0.04 6.97 7.45 1co1A7 GLN 87 HE22 0.05 0.38 0.12 -0.04 7.69 8.19 1co1A7 VAL 88 H -0.01 -0.03 -0.01 -0.55 8.24 7.64 1co1A7 VAL 88 HA 0.01 0.35 0.92 -0.75 4.13 4.65 1co1A7 VAL 88 HB -0.00 -0.07 0.05 -0.04 2.12 2.05 1co1A7 VAL 88 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.83 1co1A7 VAL 88 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 1co1A7 ALA 89 H 0.02 0.57 0.29 -0.55 8.40 8.72 1co1A7 ALA 89 HA 0.02 0.06 0.55 -0.75 4.34 4.23 1co1A7 ALA 89 HB3 0.04 -0.02 0.01 -0.04 1.41 1.40 1co1A7 ARG 90 H 0.07 0.23 0.21 -0.55 8.46 8.41 1co1A7 ARG 90 HA 0.04 0.17 0.71 -0.75 4.34 4.50 1co1A7 ARG 90 HB2 0.09 -0.02 0.04 -0.04 1.90 1.96 1co1A7 ARG 90 HB3 0.05 -0.04 0.11 -0.04 1.80 1.87 1co1A7 ARG 90 HG2 0.02 0.25 -0.12 -0.04 1.67 1.78 1co1A7 ARG 90 HG3 0.03 -0.04 -0.12 -0.04 1.67 1.49 1co1A7 ARG 90 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 1co1A7 ARG 90 HD3 -0.02 -0.02 0.07 -0.04 3.22 3.21 1co1A7 PHE 91 H 0.00 0.10 0.16 -0.55 8.34 8.04 1co1A7 PHE 91 HA -0.00 0.02 0.33 -0.75 4.62 4.22 1co1A7 PHE 91 HB2 0.01 -0.02 -0.22 -0.04 3.15 2.88 1co1A7 PHE 91 HB3 0.03 0.21 0.28 -0.04 3.06 3.53 1co1A7 PHE 91 HD2 0.00 -0.06 0.04 -0.04 7.28 7.23 1co1A7 PHE 91 HE2 -0.00 0.01 0.01 -0.04 7.38 7.36 1co1A7 PHE 91 HZ -0.00 0.00 0.01 -0.04 7.32 7.30 1co1A7 ASN 92 H 0.47 0.18 0.21 -0.55 8.53 8.84 1co1A7 ASN 92 HA 0.38 0.15 0.72 -0.75 4.76 5.25 1co1A7 ASN 92 HB2 0.18 -0.08 0.21 -0.04 2.88 3.15 1co1A7 ASN 92 HB3 0.06 -0.17 0.11 -0.04 2.79 2.76 1co1A7 ASN 92 HD21 0.23 -0.03 -0.06 -0.04 7.03 7.14 1co1A7 ASN 92 HD22 0.24 0.08 -0.01 -0.04 7.74 8.01 1co1A7 ASP 93 H 0.25 0.02 0.11 -0.55 8.40 8.24 1co1A7 ASP 93 HA 0.07 -0.01 0.35 -0.75 4.63 4.28 1co1A7 ASP 93 HB2 0.00 0.43 0.73 -0.04 2.71 3.83 1co1A7 ASP 93 HB3 -0.02 0.01 0.27 -0.04 2.70 2.92 1co1A7 LEU 94 H 0.10 0.17 0.15 -0.55 8.37 8.24 1co1A7 LEU 94 HA -0.04 -0.02 -0.49 -0.75 4.35 3.05 1co1A7 LEU 94 HB2 -0.20 -0.11 0.00 -0.04 1.64 1.30 1co1A7 LEU 94 HB3 -0.23 0.30 0.06 -0.04 1.64 1.73 1co1A7 LEU 94 HG -0.45 -0.10 -0.10 -0.04 1.64 0.95 1co1A7 LEU 94 HD13 -0.30 -0.01 -0.26 -0.04 0.93 0.32 1co1A7 LEU 94 HD23 -1.16 0.03 -0.16 -0.04 0.89 -0.44 1co1A7 ARG 95 H 0.01 0.03 0.01 -0.55 8.46 7.96 1co1A7 ARG 95 HA 0.17 0.19 0.89 -0.75 4.34 4.84 1co1A7 ARG 95 HB2 0.07 0.17 -0.05 -0.04 1.90 2.05 1co1A7 ARG 95 HB3 0.05 -0.09 0.08 -0.04 1.80 1.81 1co1A7 ARG 95 HG2 0.06 -0.09 -0.34 -0.04 1.67 1.26 1co1A7 ARG 95 HG3 0.06 -0.16 -0.13 -0.04 1.67 1.40 1co1A7 ARG 95 HD2 0.04 0.34 -0.76 -0.04 3.22 2.79 1co1A7 ARG 95 HD3 0.03 0.07 -0.15 -0.04 3.22 3.13 1co1A7 PHE 96 H 0.26 0.16 0.22 -0.55 8.34 8.43 1co1A7 PHE 96 HA -0.00 0.32 0.90 -0.75 4.62 5.09 1co1A7 PHE 96 HB2 0.00 0.02 0.12 -0.04 3.15 3.25 1co1A7 PHE 96 HB3 -0.02 0.07 -0.12 -0.04 3.06 2.95 1co1A7 PHE 96 HD2 -0.01 -0.06 -0.02 -0.04 7.28 7.15 1co1A7 PHE 96 HE2 -0.11 0.01 -0.01 -0.04 7.38 7.23 1co1A7 PHE 96 HZ -0.27 -0.13 0.05 -0.04 7.32 6.94 1co1A7 VAL 97 H 0.09 0.44 0.30 -0.55 8.24 8.52 1co1A7 VAL 97 HA 0.00 0.03 0.37 -0.75 4.13 3.77 1co1A7 VAL 97 HB -0.05 0.13 0.12 -0.04 2.12 2.28 1co1A7 VAL 97 HG13 0.12 0.01 0.07 -0.04 0.97 1.14 1co1A7 VAL 97 HG23 -0.54 -0.04 -0.25 -0.04 0.95 0.07 1co1A7 GLY 98 H -0.03 0.08 -0.38 -0.55 8.43 7.56 1co1A7 GLY 98 HA2 -0.03 -0.00 0.26 -0.51 4.01 3.72 1co1A7 GLY 98 HA3 -0.01 0.03 0.25 -0.51 4.01 3.78 1co1A7 ARG 99 H 0.00 -0.06 -0.18 -0.55 8.46 7.67 1co1A7 ARG 99 HA 0.01 0.23 0.62 -0.75 4.34 4.44 1co1A7 ARG 99 HB2 0.01 -0.06 -0.12 -0.04 1.90 1.68 1co1A7 ARG 99 HB3 0.01 -0.00 -0.05 -0.04 1.80 1.72 1co1A7 ARG 99 HG2 0.01 0.06 -0.01 -0.04 1.67 1.69 1co1A7 ARG 99 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.61 1co1A7 ARG 99 HD2 0.01 -0.03 0.03 -0.04 3.22 3.19 1co1A7 ARG 99 HD3 0.01 -0.02 0.11 -0.04 3.22 3.28 1co1A7 SER 100 H 0.00 0.02 -0.21 -0.55 8.46 7.72 1co1A7 SER 100 HA 0.02 0.02 0.30 -0.75 4.49 4.08 1co1A7 SER 100 HB2 0.03 0.01 -0.03 -0.04 3.95 3.92 1co1A7 SER 100 HB3 0.02 -0.13 0.02 -0.04 3.93 3.80 1co1A7 GLY 101 H 0.02 0.15 0.21 -0.55 8.43 8.26 1co1A7 GLY 101 HA2 0.02 0.09 0.75 -0.51 4.01 4.36 1co1A7 GLY 101 HA3 0.02 0.05 0.27 -0.51 4.01 3.83 1co1A7 ARG 102 H 0.02 0.12 0.11 -0.55 8.46 8.17 1co1A7 ARG 102 HA 0.03 0.01 0.35 -0.75 4.34 3.97 1co1A7 ARG 102 HB2 0.02 0.22 0.15 -0.04 1.90 2.25 1co1A7 ARG 102 HB3 0.02 -0.08 0.16 -0.04 1.80 1.86 1co1A7 ARG 102 HG2 0.01 0.03 -0.01 -0.04 1.67 1.67 1co1A7 ARG 102 HG3 0.02 -0.01 0.01 -0.04 1.67 1.65 1co1A7 ARG 102 HD2 0.02 -0.19 -0.54 -0.04 3.22 2.46 1co1A7 ARG 102 HD3 0.01 0.10 -0.18 -0.04 3.22 3.11 1co1A7 GLY 103 H 0.03 0.19 0.12 -0.55 8.43 8.23 1co1A7 GLY 103 HA2 0.04 0.12 0.27 -0.51 4.01 3.93 1co1A7 GLY 103 HA3 0.04 -0.05 0.39 -0.51 4.01 3.88 1co1A7 LYS 104 H 0.05 -0.02 -0.47 -0.55 8.42 7.43 1co1A7 LYS 104 HA 0.08 0.26 0.38 -0.75 4.32 4.29 1co1A7 LYS 104 HB2 0.05 -0.08 -0.05 -0.04 1.87 1.74 1co1A7 LYS 104 HB3 0.06 0.05 0.09 -0.04 1.79 1.94 1co1A7 LYS 104 HG2 0.05 0.01 -0.49 -0.04 1.46 0.99 1co1A7 LYS 104 HG3 0.08 0.00 -0.21 -0.04 1.46 1.29 1co1A7 LYS 104 HD2 0.04 -0.06 -0.14 -0.04 1.69 1.48 1co1A7 LYS 104 HD3 0.03 -0.04 -0.06 -0.04 1.68 1.57 1co1A7 LYS 104 HE2 0.02 0.12 -0.32 -0.04 2.99 2.77 1co1A7 LYS 104 HE3 -0.01 -0.18 -0.18 -0.04 2.99 2.58 1co1A7 SER 105 H 0.12 0.68 0.37 -0.55 8.46 9.08 1co1A7 SER 105 HA 0.25 0.12 0.66 -0.75 4.49 4.76 1co1A7 SER 105 HB2 0.09 -0.22 0.09 -0.04 3.95 3.87 1co1A7 SER 105 HB3 0.06 -0.00 0.08 -0.04 3.93 4.03 1co1A7 PHE 106 H 0.13 0.21 0.10 -0.55 8.34 8.23 1co1A7 PHE 106 HA 0.07 0.04 0.92 -0.75 4.62 4.90 1co1A7 PHE 106 HB2 0.04 0.02 0.01 -0.04 3.15 3.18 1co1A7 PHE 106 HB3 0.09 0.06 -0.18 -0.04 3.06 2.98 1co1A7 PHE 106 HD2 -0.03 -0.02 -0.01 -0.04 7.28 7.18 1co1A7 PHE 106 HE2 -0.11 -0.03 -0.19 -0.04 7.38 7.01 1co1A7 PHE 106 HZ -0.09 0.14 -0.33 -0.04 7.32 7.00 1co1A7 THR 107 H 0.07 0.30 0.12 -0.55 8.28 8.23 1co1A7 THR 107 HA -0.09 0.19 0.87 -0.75 4.39 4.61 1co1A7 THR 107 HB -0.01 0.09 0.24 -0.04 4.32 4.60 1co1A7 THR 107 HG23 -0.08 0.01 -0.03 -0.04 1.22 1.08 1co1A7 LEU 108 H 0.05 0.49 0.09 -0.55 8.37 8.45 1co1A7 LEU 108 HA 0.03 -0.12 0.86 -0.75 4.35 4.36 1co1A7 LEU 108 HB2 0.09 -0.09 0.02 -0.04 1.64 1.62 1co1A7 LEU 108 HB3 0.17 0.11 0.18 -0.04 1.64 2.06 1co1A7 LEU 108 HG -0.01 -0.06 -0.07 -0.04 1.64 1.45 1co1A7 LEU 108 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 1co1A7 LEU 108 HD23 0.03 0.02 -0.33 -0.04 0.89 0.57 1co1A7 THR 109 H 0.00 0.52 0.38 -0.55 8.28 8.64 1co1A7 THR 109 HA 0.02 0.22 0.97 -0.75 4.39 4.85 1co1A7 THR 109 HB -0.01 -0.02 0.15 -0.04 4.32 4.39 1co1A7 THR 109 HG23 -0.00 0.00 -0.17 -0.04 1.22 1.01 1co1A7 ILE 110 H 0.02 0.70 0.27 -0.55 8.25 8.69 1co1A7 ILE 110 HA -0.03 0.01 0.90 -0.75 4.18 4.30 1co1A7 ILE 110 HB -0.02 -0.07 0.10 -0.04 1.89 1.87 1co1A7 ILE 110 HG12 -0.06 0.03 -0.17 -0.04 1.49 1.25 1co1A7 ILE 110 HG13 -0.04 -0.05 -0.21 -0.04 1.21 0.87 1co1A7 ILE 110 HG23 -0.08 0.01 -0.29 -0.04 0.93 0.53 1co1A7 ILE 110 HD13 0.02 0.01 -0.23 -0.04 0.88 0.64 1co1A7 THR 111 H -0.02 0.57 0.41 -0.55 8.28 8.69 1co1A7 THR 111 HA -0.00 0.05 0.84 -0.75 4.39 4.52 1co1A7 THR 111 HB -0.00 -0.04 0.07 -0.04 4.32 4.31 1co1A7 THR 111 HG23 0.02 0.03 0.04 -0.04 1.22 1.27 1co1A7 VAL 112 H -0.00 0.11 -0.00 -0.55 8.24 7.80 1co1A7 VAL 112 HA -0.01 0.13 0.75 -0.75 4.13 4.25 1co1A7 VAL 112 HB -0.01 0.11 0.33 -0.04 2.12 2.51 1co1A7 VAL 112 HG13 -0.01 0.08 -0.11 -0.04 0.97 0.90 1co1A7 VAL 112 HG23 -0.01 0.02 0.21 -0.04 0.95 1.12 1co1A7 PHE 113 H 0.10 0.42 0.36 -0.55 8.34 8.67 1co1A7 PHE 113 HA -0.03 0.17 0.63 -0.75 4.62 4.64 1co1A7 PHE 113 HB2 -0.05 -0.03 -0.26 -0.04 3.15 2.78 1co1A7 PHE 113 HB3 -0.04 -0.06 -0.13 -0.04 3.06 2.79 1co1A7 PHE 113 HD2 -0.03 0.01 -0.02 -0.04 7.28 7.21 1co1A7 PHE 113 HE2 -0.02 -0.00 -0.01 -0.04 7.38 7.31 1co1A7 PHE 113 HZ -0.02 0.00 -0.01 -0.04 7.32 7.26 1co1A7 THR 114 H -0.01 0.08 0.04 -0.55 8.28 7.85 1co1A7 THR 114 HA -0.10 0.17 0.79 -0.75 4.39 4.50 1co1A7 THR 114 HB -0.02 -0.06 0.15 -0.04 4.32 4.35 1co1A7 THR 114 HG23 0.03 0.03 -0.08 -0.04 1.22 1.15 1co1A7 ASN 115 H -0.05 0.09 0.10 -0.55 8.53 8.13 1co1A7 ASN 115 HA -0.05 0.07 0.24 -0.75 4.76 4.27 1co1A7 ASN 115 HB2 -0.04 -0.03 0.13 -0.04 2.88 2.90 1co1A7 ASN 115 HB3 -0.02 0.03 0.00 -0.04 2.79 2.75 1co1A7 ASN 115 HD21 -0.03 0.03 0.15 -0.04 7.03 7.13 1co1A7 ASN 115 HD22 -0.03 -0.01 0.03 -0.04 7.74 7.69 1co1A7 PRO 116 HA -0.00 0.17 0.71 -0.51 4.44 4.80 1co1A7 PRO 116 HB2 0.02 0.04 0.02 -0.04 2.28 2.31 1co1A7 PRO 116 HB3 0.01 0.02 0.06 -0.04 2.02 2.06 1co1A7 PRO 116 HG2 0.02 0.00 0.08 -0.04 2.03 2.08 1co1A7 PRO 116 HG3 0.01 0.03 0.03 -0.04 2.03 2.07 1co1A7 PRO 116 HD2 -0.01 -0.07 -0.25 -0.04 3.68 3.31 1co1A7 PRO 116 HD3 -0.01 0.07 0.02 -0.04 3.65 3.70 1co1A7 PRO 117 HA -0.01 0.04 0.17 -0.51 4.44 4.13 1co1A7 PRO 117 HB2 0.00 -0.02 0.14 -0.04 2.28 2.36 1co1A7 PRO 117 HB3 -0.01 0.04 0.05 -0.04 2.02 2.05 1co1A7 PRO 117 HG2 -0.00 -0.00 0.11 -0.04 2.03 2.10 1co1A7 PRO 117 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1co1A7 PRO 117 HD2 -0.00 0.04 0.27 -0.04 3.68 3.95 1co1A7 PRO 117 HD3 -0.01 0.33 0.05 -0.04 3.65 3.97 1co1A7 GLN 118 H 0.00 0.12 0.23 -0.55 8.47 8.28 1co1A7 GLN 118 HA 0.04 0.14 0.52 -0.75 4.36 4.30 1co1A7 GLN 118 HB2 0.03 0.15 0.15 -0.04 2.15 2.43 1co1A7 GLN 118 HB3 -0.01 -0.07 0.20 -0.04 2.02 2.10 1co1A7 GLN 118 HG2 0.09 0.03 -0.04 -0.04 2.40 2.45 1co1A7 GLN 118 HG3 0.14 -0.02 -0.01 -0.04 2.39 2.46 1co1A7 GLN 118 HE21 0.11 0.02 -0.06 -0.04 6.97 7.00 1co1A7 GLN 118 HE22 0.17 -0.02 -0.16 -0.04 7.69 7.64 1co1A7 VAL 119 H 0.03 0.36 0.23 -0.55 8.24 8.31 1co1A7 VAL 119 HA 0.01 0.27 1.01 -0.75 4.13 4.67 1co1A7 VAL 119 HB 0.02 0.00 0.13 -0.04 2.12 2.23 1co1A7 VAL 119 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.77 1co1A7 VAL 119 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 1co1A7 ALA 120 H 0.02 0.86 0.36 -0.55 8.40 9.09 1co1A7 ALA 120 HA 0.07 0.11 0.77 -0.75 4.34 4.54 1co1A7 ALA 120 HB3 0.08 -0.01 0.00 -0.04 1.41 1.44 1co1A7 THR 121 H 0.10 0.10 0.20 -0.55 8.28 8.13 1co1A7 THR 121 HA 0.08 0.23 0.81 -0.75 4.39 4.76 1co1A7 THR 121 HB 0.12 -0.02 0.07 -0.04 4.32 4.45 1co1A7 THR 121 HG23 0.06 -0.00 -0.17 -0.04 1.22 1.07 1co1A7 TYR 122 H 0.16 0.78 0.30 -0.55 8.29 8.99 1co1A7 TYR 122 HA 0.09 0.12 0.81 -0.75 4.56 4.83 1co1A7 TYR 122 HB2 0.05 0.02 -0.15 -0.04 3.06 2.94 1co1A7 TYR 122 HB3 0.04 -0.05 0.04 -0.04 2.98 2.97 1co1A7 TYR 122 HD2 0.04 0.01 -0.02 -0.04 7.15 7.14 1co1A7 TYR 122 HE2 0.07 0.03 -0.05 -0.04 6.85 6.85 1co1A7 HIS 123 H -0.29 0.32 0.19 -0.55 8.41 8.09 1co1A7 HIS 123 HA -0.20 0.09 0.44 -0.75 4.63 4.20 1co1A7 HIS 123 HB2 -0.58 -0.05 0.27 -0.04 3.26 2.86 1co1A7 HIS 123 HB3 -0.23 0.11 0.09 -0.04 3.20 3.13 1co1A7 HIS 123 HD2 -0.33 -0.04 0.03 -0.04 6.97 6.60 1co1A7 HIS 123 HE1 -0.05 0.03 -0.09 -0.04 7.75 7.60 1co1A7 ARG 124 H -0.61 0.18 0.11 -0.55 8.46 7.59 1co1A7 ARG 124 HA -0.13 0.02 0.33 -0.75 4.34 3.80 1co1A7 ARG 124 HB2 -0.76 -0.04 -0.15 -0.04 1.90 0.91 1co1A7 ARG 124 HB3 -0.34 0.13 -0.05 -0.04 1.80 1.49 1co1A7 ARG 124 HG2 -0.09 -0.03 0.05 -0.04 1.67 1.56 1co1A7 ARG 124 HG3 -0.17 -0.01 -0.02 -0.04 1.67 1.43 1co1A7 ARG 124 HD2 -0.08 0.01 -0.05 -0.04 3.22 3.06 1co1A7 ARG 124 HD3 -0.06 0.09 -0.20 -0.04 3.22 3.01 1co1A7 ALA 125 H -0.10 0.55 -0.09 -0.55 8.40 8.21 1co1A7 ALA 125 HA -0.03 0.04 0.30 -0.75 4.34 3.89 1co1A7 ALA 125 HB3 -0.10 0.00 0.03 -0.04 1.41 1.30 1co1A7 ILE 126 H -0.35 0.20 -0.02 -0.55 8.25 7.53 1co1A7 ILE 126 HA -0.07 0.12 0.47 -0.75 4.18 3.94 1co1A7 ILE 126 HB -0.31 -0.01 -0.10 -0.04 1.89 1.43 1co1A7 ILE 126 HG12 -0.02 -0.02 -0.65 -0.04 1.49 0.76 1co1A7 ILE 126 HG13 0.08 -0.00 -0.09 -0.04 1.21 1.15 1co1A7 ILE 126 HG23 0.00 0.05 0.04 -0.04 0.93 0.98 1co1A7 ILE 126 HD13 0.02 0.01 0.10 -0.04 0.88 0.96 1co1A7 LYS 127 H -0.11 0.12 0.09 -0.55 8.42 7.97 1co1A7 LYS 127 HA -0.32 0.01 0.30 -0.75 4.32 3.55 1co1A7 LYS 127 HB2 0.01 -0.00 0.07 -0.04 1.87 1.90 1co1A7 LYS 127 HB3 -0.03 0.01 0.04 -0.04 1.79 1.78 1co1A7 LYS 127 HG2 -0.00 0.13 -0.20 -0.04 1.46 1.35 1co1A7 LYS 127 HG3 0.05 -0.01 0.05 -0.04 1.46 1.50 1co1A7 LYS 127 HD2 0.04 -0.02 0.00 -0.04 1.69 1.67 1co1A7 LYS 127 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1co1A7 LYS 127 HE2 0.03 -0.04 0.00 -0.04 2.99 2.95 1co1A7 LYS 127 HE3 0.03 0.04 -0.00 -0.04 2.99 3.02 1co1A7 ILE 128 H -0.25 0.12 0.07 -0.55 8.25 7.64 1co1A7 ILE 128 HA 0.01 0.20 0.53 -0.75 4.18 4.16 1co1A7 ILE 128 HB -0.21 -0.03 -0.12 -0.04 1.89 1.49 1co1A7 ILE 128 HG12 0.05 0.11 -0.45 -0.04 1.49 1.16 1co1A7 ILE 128 HG13 0.12 -0.17 -0.31 -0.04 1.21 0.82 1co1A7 ILE 128 HG23 0.11 0.01 -0.33 -0.04 0.93 0.67 1co1A7 ILE 128 HD13 0.21 -0.00 -0.15 -0.04 0.88 0.90 1co1A7 THR 129 H 0.14 0.69 -0.07 -0.55 8.28 8.49 1co1A7 THR 129 HA 0.06 0.02 0.41 -0.75 4.39 4.12 1co1A7 THR 129 HB 0.20 -0.19 0.19 -0.04 4.32 4.48 1co1A7 THR 129 HG23 0.02 -0.03 -0.01 -0.04 1.22 1.16 1co1A7 VAL 130 H 0.04 0.16 0.20 -0.55 8.24 8.08 1co1A7 VAL 130 HA 0.03 0.10 0.27 -0.75 4.13 3.78 1co1A7 VAL 130 HB 0.02 -0.02 0.21 -0.04 2.12 2.28 1co1A7 VAL 130 HG13 0.02 0.02 0.02 -0.04 0.97 0.98 1co1A7 VAL 130 HG23 0.03 -0.00 0.12 -0.04 0.95 1.06 1co1A7 ASP 131 H 0.01 0.08 0.07 -0.55 8.40 8.01 1co1A7 ASP 131 HA 0.02 0.24 0.81 -0.75 4.63 4.95 1co1A7 ASP 131 HB2 0.00 -0.08 0.01 -0.04 2.71 2.60 1co1A7 ASP 131 HB3 -0.01 0.06 -0.01 -0.04 2.70 2.69 1co1A7 GLY 132 H 0.02 -0.05 -0.25 -0.55 8.43 7.61 1co1A7 GLY 132 HA2 -0.08 -0.03 0.21 -0.51 4.01 3.60 1co1A7 GLY 132 HA3 -0.21 0.25 0.65 -0.51 4.01 4.19 1co1A7 PRO 133 HA -0.18 0.10 0.55 -0.51 4.44 4.41 1co1A7 PRO 133 HB2 -0.21 -0.00 0.05 -0.04 2.28 2.08 1co1A7 PRO 133 HB3 -0.31 0.05 0.07 -0.04 2.02 1.79 1co1A7 PRO 133 HG2 -0.33 -0.06 0.10 -0.04 2.03 1.70 1co1A7 PRO 133 HG3 -0.63 0.06 0.05 -0.04 2.03 1.48 1co1A7 PRO 133 HD2 -0.49 0.31 0.12 -0.04 3.68 3.58 1co1A7 PRO 133 HD3 -1.10 0.09 0.10 -0.04 3.65 2.70 1co1A7 ARG 134 H -0.17 0.12 -0.02 -0.55 8.46 7.83 1co1A7 ARG 134 HA -0.07 0.17 0.55 -0.75 4.34 4.24 1co1A7 ARG 134 HB2 -0.07 0.06 -0.08 -0.04 1.90 1.78 1co1A7 ARG 134 HB3 -0.08 -0.10 0.09 -0.04 1.80 1.68 1co1A7 ARG 134 HG2 -0.04 0.02 -0.12 -0.04 1.67 1.49 1co1A7 ARG 134 HG3 -0.04 0.03 0.02 -0.04 1.67 1.63 1co1A7 ARG 134 HD2 -0.04 -0.04 -0.05 -0.04 3.22 3.06 1co1A7 ARG 134 HD3 -0.03 0.00 -0.05 -0.04 3.22 3.10 1co1A7 GLU 135 H -0.08 0.07 0.05 -0.55 8.60 8.09 1co1A7 GLU 135 HA -0.04 0.15 0.33 -0.75 4.29 3.98 1co1A7 GLU 135 HB2 -0.06 -0.03 0.11 -0.04 2.09 2.06 1co1A7 GLU 135 HB3 -0.03 0.06 0.07 -0.04 1.99 2.05 1co1A7 GLU 135 HG2 -0.03 0.02 0.02 -0.04 2.34 2.31 1co1A7 GLU 135 HG3 -0.02 0.05 0.02 -0.04 2.34 2.34