============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 6 1.000 35.478 -7.854 58.335 -99.200 -91.000 PHE 8 1.000 35.935 0.070 49.389 -99.200 -91.000 TYR 19 0.840 32.784 -0.306 44.931 -99.200 -91.000 PHE 21 1.000 30.979 0.524 51.758 -99.200 -91.000 HIS 30 0.900 27.878 -2.691 58.082 -99.200 -91.000 HIS 48 0.900 44.271 10.412 36.297 -99.200 -91.000 TYR 57 0.840 23.555 19.824 59.063 -99.200 -91.000 PHE 82 1.000 36.429 12.324 54.077 -99.200 -91.000 TYR 100 0.840 44.127 0.513 40.998 -99.200 -91.000 HIS 105 0.900 32.184 -2.871 55.279 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xe0A1 GLY 14 H -0.02 0.16 0.04 -0.55 8.43 8.06 1xe0A1 GLY 14 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.72 1xe0A1 GLY 14 HA3 -0.00 0.08 0.45 -0.51 4.01 4.02 1xe0A1 SER 15 H -0.00 0.13 0.12 -0.55 8.46 8.16 1xe0A1 SER 15 HA -0.01 0.04 0.56 -0.75 4.49 4.33 1xe0A1 SER 15 HB2 0.00 0.35 0.15 -0.04 3.95 4.41 1xe0A1 SER 15 HB3 0.00 -0.09 0.12 -0.04 3.93 3.92 1xe0A1 GLN 16 H -0.01 0.67 0.35 -0.55 8.47 8.95 1xe0A1 GLN 16 HA -0.13 0.16 0.68 -0.75 4.36 4.32 1xe0A1 GLN 16 HB2 0.07 -0.01 0.16 -0.04 2.15 2.33 1xe0A1 GLN 16 HB3 -0.29 0.00 0.04 -0.04 2.02 1.74 1xe0A1 GLN 16 HG2 -0.06 0.04 -0.05 -0.04 2.40 2.29 1xe0A1 GLN 16 HG3 -0.00 -0.03 -0.02 -0.04 2.39 2.29 1xe0A1 GLN 16 HE21 0.08 -0.01 -0.00 -0.04 6.97 6.99 1xe0A1 GLN 16 HE22 0.04 -0.01 0.00 -0.04 7.69 7.68 1xe0A1 ASN 17 H -0.37 0.20 0.17 -0.55 8.53 7.99 1xe0A1 ASN 17 HA -0.03 0.32 1.14 -0.75 4.76 5.43 1xe0A1 ASN 17 HB2 -0.00 -0.02 -0.05 -0.04 2.88 2.76 1xe0A1 ASN 17 HB3 -0.02 0.04 -0.11 -0.04 2.79 2.65 1xe0A1 ASN 17 HD21 -0.05 -0.01 -0.05 -0.04 7.03 6.88 1xe0A1 ASN 17 HD22 -0.02 -0.01 -0.13 -0.04 7.74 7.53 1xe0A1 PHE 18 H 0.22 0.63 0.34 -0.55 8.34 8.97 1xe0A1 PHE 18 HA 0.03 0.12 0.91 -0.75 4.62 4.92 1xe0A1 PHE 18 HB2 0.02 0.03 0.07 -0.04 3.15 3.23 1xe0A1 PHE 18 HB3 0.04 0.02 0.06 -0.04 3.06 3.15 1xe0A1 PHE 18 HD2 -0.06 0.08 -0.05 -0.04 7.28 7.21 1xe0A1 PHE 18 HE2 -0.05 -0.01 -0.06 -0.04 7.38 7.22 1xe0A1 PHE 18 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.20 1xe0A1 LEU 19 H 0.19 0.11 0.18 -0.55 8.37 8.30 1xe0A1 LEU 19 HA 0.13 0.17 0.54 -0.75 4.35 4.44 1xe0A1 LEU 19 HB2 0.09 -0.03 0.10 -0.04 1.64 1.76 1xe0A1 LEU 19 HB3 0.05 0.04 -0.04 -0.04 1.64 1.65 1xe0A1 LEU 19 HG 0.06 -0.03 0.08 -0.04 1.64 1.71 1xe0A1 LEU 19 HD13 0.02 -0.00 -0.00 -0.04 0.93 0.90 1xe0A1 LEU 19 HD23 0.04 0.01 0.00 -0.04 0.89 0.89 1xe0A1 PHE 20 H 0.18 0.67 0.33 -0.55 8.34 8.97 1xe0A1 PHE 20 HA 0.08 0.18 0.89 -0.75 4.62 5.01 1xe0A1 PHE 20 HB2 0.10 0.03 -0.32 -0.04 3.15 2.93 1xe0A1 PHE 20 HB3 -0.01 -0.12 -0.43 -0.04 3.06 2.46 1xe0A1 PHE 20 HD2 0.04 -0.05 -0.30 -0.04 7.28 6.93 1xe0A1 PHE 20 HE2 0.04 -0.02 -0.21 -0.04 7.38 7.16 1xe0A1 PHE 20 HZ -0.41 -0.02 -0.23 -0.04 7.32 6.63 1xe0A1 GLY 21 H -0.98 0.28 0.16 -0.55 8.43 7.34 1xe0A1 GLY 21 HA2 -0.58 0.26 0.45 -0.51 4.01 3.62 1xe0A1 GLY 21 HA3 -0.36 0.01 0.51 -0.51 4.01 3.65 1xe0A1 CYS 22 H -0.29 0.50 0.35 -0.55 8.50 8.52 1xe0A1 CYS 22 HA -0.32 0.10 0.31 -0.75 4.58 3.92 1xe0A1 CYS 22 HB2 -0.32 0.07 0.09 -0.04 2.97 2.77 1xe0A1 CYS 22 HB3 -1.05 0.08 0.03 -0.04 2.97 1.99 1xe0A1 GLU 23 H -0.09 0.21 0.15 -0.55 8.60 8.33 1xe0A1 GLU 23 HA -0.36 0.33 1.07 -0.75 4.29 4.58 1xe0A1 GLU 23 HB2 -0.08 -0.02 -0.02 -0.04 2.09 1.94 1xe0A1 GLU 23 HB3 -0.06 -0.02 0.13 -0.04 1.99 2.00 1xe0A1 GLU 23 HG2 -0.22 0.04 -0.26 -0.04 2.34 1.86 1xe0A1 GLU 23 HG3 -0.72 -0.03 -0.04 -0.04 2.34 1.50 1xe0A1 LEU 24 H -0.23 0.72 0.35 -0.55 8.37 8.65 1xe0A1 LEU 24 HA -0.03 0.38 0.78 -0.75 4.35 4.73 1xe0A1 LEU 24 HB2 -0.04 -0.11 0.02 -0.04 1.64 1.47 1xe0A1 LEU 24 HB3 -0.00 0.11 0.06 -0.04 1.64 1.77 1xe0A1 LEU 24 HG -0.03 -0.07 -0.38 -0.04 1.64 1.12 1xe0A1 LEU 24 HD13 0.02 -0.04 -0.27 -0.04 0.93 0.60 1xe0A1 LEU 24 HD23 0.08 0.09 -0.27 -0.04 0.89 0.74 1xe0A1 LYS 25 H -0.02 0.63 0.10 -0.55 8.42 8.59 1xe0A1 LYS 25 HA -0.01 0.11 0.61 -0.75 4.32 4.28 1xe0A1 LYS 25 HB2 -0.01 -0.04 0.15 -0.04 1.87 1.93 1xe0A1 LYS 25 HB3 -0.04 -0.01 0.09 -0.04 1.79 1.78 1xe0A1 LYS 25 HG2 -0.04 0.02 -0.30 -0.04 1.46 1.10 1xe0A1 LYS 25 HG3 -0.01 -0.11 -0.14 -0.04 1.46 1.16 1xe0A1 LYS 25 HD2 -0.00 0.00 -0.05 -0.04 1.69 1.60 1xe0A1 LYS 25 HD3 -0.02 0.00 -0.09 -0.04 1.68 1.54 1xe0A1 LYS 25 HE2 -0.00 0.03 -0.08 -0.04 2.99 2.89 1xe0A1 LYS 25 HE3 0.00 -0.01 -0.14 -0.04 2.99 2.81 1xe0A1 ALA 26 H 0.01 0.49 0.21 -0.55 8.40 8.57 1xe0A1 ALA 26 HA 0.00 0.14 0.29 -0.75 4.34 4.02 1xe0A1 ALA 26 HB3 0.00 -0.01 0.13 -0.04 1.41 1.49 1xe0A1 ASP 27 H 0.00 0.05 -0.24 -0.55 8.40 7.67 1xe0A1 ASP 27 HA 0.00 0.22 0.68 -0.75 4.63 4.77 1xe0A1 ASP 27 HB2 0.00 0.03 0.15 -0.04 2.71 2.85 1xe0A1 ASP 27 HB3 0.00 -0.01 0.00 -0.04 2.70 2.66 1xe0A1 LYS 28 H 0.00 0.55 -0.58 -0.55 8.42 7.84 1xe0A1 LYS 28 HA 0.01 0.10 0.75 -0.75 4.32 4.43 1xe0A1 LYS 28 HB2 0.01 -0.05 -0.40 -0.04 1.87 1.38 1xe0A1 LYS 28 HB3 0.01 -0.06 0.12 -0.04 1.79 1.81 1xe0A1 LYS 28 HG2 0.02 0.04 0.10 -0.04 1.46 1.58 1xe0A1 LYS 28 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 1xe0A1 LYS 28 HD2 0.05 0.05 0.08 -0.04 1.69 1.83 1xe0A1 LYS 28 HD3 0.05 0.02 -0.05 -0.04 1.68 1.65 1xe0A1 LYS 28 HE2 0.05 -0.05 0.08 -0.04 2.99 3.03 1xe0A1 LYS 28 HE3 0.07 -0.07 0.07 -0.04 2.99 3.02 1xe0A1 LYS 29 H 0.01 0.16 0.12 -0.55 8.42 8.15 1xe0A1 LYS 29 HA 0.01 0.10 0.20 -0.75 4.32 3.87 1xe0A1 LYS 29 HB2 0.01 -0.03 0.10 -0.04 1.87 1.91 1xe0A1 LYS 29 HB3 0.01 0.02 0.11 -0.04 1.79 1.90 1xe0A1 LYS 29 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.36 1xe0A1 LYS 29 HG3 0.01 0.08 0.01 -0.04 1.46 1.51 1xe0A1 LYS 29 HD2 0.00 -0.07 0.03 -0.04 1.69 1.61 1xe0A1 LYS 29 HD3 0.00 0.15 0.02 -0.04 1.68 1.81 1xe0A1 LYS 29 HE2 -0.00 -0.02 0.10 -0.04 2.99 3.02 1xe0A1 LYS 29 HE3 -0.00 -0.01 0.06 -0.04 2.99 3.00 1xe0A1 GLU 30 H 0.03 0.07 -0.06 -0.55 8.60 8.10 1xe0A1 GLU 30 HA 0.06 0.36 1.20 -0.75 4.29 5.15 1xe0A1 GLU 30 HB2 0.01 -0.04 -0.01 -0.04 2.09 2.02 1xe0A1 GLU 30 HB3 0.02 0.01 -0.06 -0.04 1.99 1.92 1xe0A1 GLU 30 HG2 0.02 0.07 -0.18 -0.04 2.34 2.20 1xe0A1 GLU 30 HG3 0.02 -0.11 -0.23 -0.04 2.34 1.97 1xe0A1 TYR 31 H 0.15 0.68 0.35 -0.55 8.29 8.92 1xe0A1 TYR 31 HA 0.05 0.15 0.79 -0.75 4.56 4.80 1xe0A1 TYR 31 HB2 0.06 0.07 -0.03 -0.04 3.06 3.12 1xe0A1 TYR 31 HB3 0.11 -0.06 0.11 -0.04 2.98 3.09 1xe0A1 TYR 31 HD2 0.16 -0.02 -0.13 -0.04 7.15 7.12 1xe0A1 TYR 31 HE2 0.34 -0.04 -0.06 -0.04 6.85 7.05 1xe0A1 SER 32 H -0.46 0.20 0.11 -0.55 8.46 7.76 1xe0A1 SER 32 HA -0.04 0.19 0.98 -0.75 4.49 4.86 1xe0A1 SER 32 HB2 -0.08 -0.01 -0.05 -0.04 3.95 3.78 1xe0A1 SER 32 HB3 -0.16 -0.01 0.09 -0.04 3.93 3.80 1xe0A1 PHE 33 H 0.12 0.80 0.39 -0.55 8.34 9.10 1xe0A1 PHE 33 HA 0.02 0.11 0.81 -0.75 4.62 4.81 1xe0A1 PHE 33 HB2 0.13 -0.02 -0.01 -0.04 3.15 3.20 1xe0A1 PHE 33 HB3 -0.07 0.03 0.21 -0.04 3.06 3.19 1xe0A1 PHE 33 HD2 0.00 -0.04 -0.10 -0.04 7.28 7.10 1xe0A1 PHE 33 HE2 -0.17 0.00 -0.13 -0.04 7.38 7.04 1xe0A1 PHE 33 HZ -1.08 0.01 -0.14 -0.04 7.32 6.07 1xe0A1 LYS 34 H -0.43 0.34 0.20 -0.55 8.42 7.98 1xe0A1 LYS 34 HA -0.23 0.08 0.76 -0.75 4.32 4.18 1xe0A1 LYS 34 HB2 -0.18 -0.00 -0.06 -0.04 1.87 1.59 1xe0A1 LYS 34 HB3 -0.15 0.04 -0.02 -0.04 1.79 1.63 1xe0A1 LYS 34 HG2 -0.09 0.06 -0.26 -0.04 1.46 1.13 1xe0A1 LYS 34 HG3 -0.13 0.01 -0.38 -0.04 1.46 0.91 1xe0A1 LYS 34 HD2 -0.09 -0.01 -0.10 -0.04 1.69 1.46 1xe0A1 LYS 34 HD3 -0.09 0.01 -0.09 -0.04 1.68 1.47 1xe0A1 LYS 34 HE2 -0.06 -0.02 -0.10 -0.04 2.99 2.77 1xe0A1 LYS 34 HE3 -0.06 -0.01 -0.06 -0.04 2.99 2.83 1xe0A1 VAL 35 H -0.25 0.24 0.10 -0.55 8.24 7.78 1xe0A1 VAL 35 HA -0.28 0.14 0.90 -0.75 4.13 4.14 1xe0A1 VAL 35 HB -0.61 0.07 0.02 -0.04 2.12 1.56 1xe0A1 VAL 35 HG13 -0.45 -0.02 -0.23 -0.04 0.97 0.23 1xe0A1 VAL 35 HG23 -0.30 0.00 -0.05 -0.04 0.95 0.56 1xe0A1 GLU 36 H -0.15 0.11 0.06 -0.55 8.60 8.07 1xe0A1 GLU 36 HA -0.09 0.04 0.38 -0.75 4.29 3.87 1xe0A1 GLU 36 HB2 -0.06 -0.00 -0.16 -0.04 2.09 1.83 1xe0A1 GLU 36 HB3 -0.05 0.06 -0.04 -0.04 1.99 1.92 1xe0A1 GLU 36 HG2 -0.07 0.00 -0.02 -0.04 2.34 2.21 1xe0A1 GLU 36 HG3 -0.07 -0.02 0.03 -0.04 2.34 2.24 1xe0A1 ASP 37 H -0.05 0.09 0.10 -0.55 8.40 8.00 1xe0A1 ASP 37 HA -0.03 0.12 0.61 -0.75 4.63 4.57 1xe0A1 ASP 37 HB2 -0.01 0.05 0.09 -0.04 2.71 2.80 1xe0A1 ASP 37 HB3 -0.02 0.00 0.15 -0.04 2.70 2.79 1xe0A1 ASP 38 H -0.01 0.33 0.21 -0.55 8.40 8.39 1xe0A1 ASP 38 HA 0.02 0.07 0.36 -0.75 4.63 4.33 1xe0A1 ASP 38 HB2 0.03 -0.04 0.11 -0.04 2.71 2.77 1xe0A1 ASP 38 HB3 0.01 -0.00 -0.10 -0.04 2.70 2.57 1xe0A1 GLU 39 H 0.05 0.12 0.10 -0.55 8.60 8.33 1xe0A1 GLU 39 HA 0.06 0.27 1.23 -0.75 4.29 5.10 1xe0A1 GLU 39 HB2 0.03 -0.04 0.11 -0.04 2.09 2.15 1xe0A1 GLU 39 HB3 0.03 -0.00 0.03 -0.04 1.99 2.01 1xe0A1 GLU 39 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 1xe0A1 GLU 39 HG3 0.03 -0.01 0.06 -0.04 2.34 2.37 1xe0A1 ASN 40 H 0.10 0.23 0.05 -0.55 8.53 8.36 1xe0A1 ASN 40 HA 0.05 -0.03 0.17 -0.75 4.76 4.19 1xe0A1 ASN 40 HB2 -0.04 -0.05 0.28 -0.04 2.88 3.03 1xe0A1 ASN 40 HB3 -0.04 0.29 0.18 -0.04 2.79 3.18 1xe0A1 ASN 40 HD21 0.02 -0.05 -0.11 -0.04 7.03 6.84 1xe0A1 ASN 40 HD22 0.02 -0.03 -0.19 -0.04 7.74 7.50 1xe0A1 GLU 41 H 0.04 0.31 0.16 -0.55 8.60 8.57 1xe0A1 GLU 41 HA 0.13 0.11 0.78 -0.75 4.29 4.56 1xe0A1 GLU 41 HB2 0.04 -0.07 0.12 -0.04 2.09 2.15 1xe0A1 GLU 41 HB3 0.07 0.06 0.04 -0.04 1.99 2.12 1xe0A1 GLU 41 HG2 0.06 0.05 0.04 -0.04 2.34 2.44 1xe0A1 GLU 41 HG3 0.04 -0.04 0.06 -0.04 2.34 2.36 1xe0A1 HIS 42 H 0.23 0.22 0.17 -0.55 8.41 8.48 1xe0A1 HIS 42 HA 0.16 0.36 1.13 -0.75 4.63 5.52 1xe0A1 HIS 42 HB2 0.09 -0.03 0.10 -0.04 3.26 3.38 1xe0A1 HIS 42 HB3 0.17 0.00 0.01 -0.04 3.20 3.34 1xe0A1 HIS 42 HD2 0.07 0.22 -0.45 -0.04 6.97 6.76 1xe0A1 HIS 42 HE1 0.07 -0.04 -0.08 -0.04 7.75 7.65 1xe0A1 GLN 43 H 0.18 0.61 0.30 -0.55 8.47 9.01 1xe0A1 GLN 43 HA 0.07 0.24 0.73 -0.75 4.36 4.66 1xe0A1 GLN 43 HB2 0.07 -0.05 -0.03 -0.04 2.15 2.10 1xe0A1 GLN 43 HB3 0.03 -0.03 -0.13 -0.04 2.02 1.85 1xe0A1 GLN 43 HG2 0.07 -0.03 -0.45 -0.04 2.40 1.95 1xe0A1 GLN 43 HG3 0.05 -0.01 -0.16 -0.04 2.39 2.23 1xe0A1 GLN 43 HE21 0.05 -0.07 -0.04 -0.04 6.97 6.87 1xe0A1 GLN 43 HE22 0.07 0.12 0.02 -0.04 7.69 7.87 1xe0A1 LEU 44 H -0.09 0.71 0.26 -0.55 8.37 8.71 1xe0A1 LEU 44 HA -0.29 0.24 1.04 -0.75 4.35 4.58 1xe0A1 LEU 44 HB2 -1.22 -0.02 -0.02 -0.04 1.64 0.34 1xe0A1 LEU 44 HB3 -0.48 0.07 0.15 -0.04 1.64 1.35 1xe0A1 LEU 44 HG -0.54 -0.02 -0.34 -0.04 1.64 0.70 1xe0A1 LEU 44 HD13 -1.45 0.03 -0.18 -0.04 0.93 -0.71 1xe0A1 LEU 44 HD23 -0.83 -0.01 -0.14 -0.04 0.89 -0.13 1xe0A1 SER 45 H -0.07 0.68 0.22 -0.55 8.46 8.74 1xe0A1 SER 45 HA -0.01 0.24 0.62 -0.75 4.49 4.58 1xe0A1 SER 45 HB2 0.02 0.01 -0.14 -0.04 3.95 3.81 1xe0A1 SER 45 HB3 0.02 -0.07 0.09 -0.04 3.93 3.94 1xe0A1 LEU 46 H -0.01 0.81 0.15 -0.55 8.37 8.77 1xe0A1 LEU 46 HA -0.01 0.08 0.43 -0.75 4.35 4.10 1xe0A1 LEU 46 HB2 -0.02 0.01 0.15 -0.04 1.64 1.74 1xe0A1 LEU 46 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.56 1xe0A1 LEU 46 HG -0.22 0.14 -0.07 -0.04 1.64 1.46 1xe0A1 LEU 46 HD13 -0.23 -0.01 -0.09 -0.04 0.93 0.56 1xe0A1 LEU 46 HD23 -0.15 -0.02 -0.23 -0.04 0.89 0.45 1xe0A1 ARG 47 H 0.05 0.79 0.56 -0.55 8.46 9.30 1xe0A1 ARG 47 HA 0.05 0.01 1.04 -0.75 4.34 4.68 1xe0A1 ARG 47 HB2 0.04 0.03 -0.05 -0.04 1.90 1.89 1xe0A1 ARG 47 HB3 0.03 -0.01 -0.07 -0.04 1.80 1.71 1xe0A1 ARG 47 HG2 0.04 0.07 -0.28 -0.04 1.67 1.45 1xe0A1 ARG 47 HG3 0.04 0.02 -0.11 -0.04 1.67 1.58 1xe0A1 ARG 47 HD2 0.02 0.02 -0.07 -0.04 3.22 3.16 1xe0A1 ARG 47 HD3 0.03 -0.16 0.04 -0.04 3.22 3.09 1xe0A1 THR 48 H 0.04 0.36 0.36 -0.55 8.28 8.50 1xe0A1 THR 48 HA 0.03 0.25 1.03 -0.75 4.39 4.95 1xe0A1 THR 48 HB 0.02 0.10 0.06 -0.04 4.32 4.47 1xe0A1 THR 48 HG23 0.02 -0.01 -0.20 -0.04 1.22 0.99 1xe0A1 VAL 49 H 0.03 0.68 0.36 -0.55 8.24 8.76 1xe0A1 VAL 49 HA 0.04 0.38 0.99 -0.75 4.13 4.78 1xe0A1 VAL 49 HB 0.03 -0.05 0.10 -0.04 2.12 2.15 1xe0A1 VAL 49 HG13 0.02 0.00 -0.09 -0.04 0.97 0.86 1xe0A1 VAL 49 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.74 1xe0A1 SER 50 H 0.07 0.51 0.36 -0.55 8.46 8.84 1xe0A1 SER 50 HA 0.02 0.31 1.06 -0.75 4.49 5.12 1xe0A1 SER 50 HB2 0.02 0.10 0.08 -0.04 3.95 4.11 1xe0A1 SER 50 HB3 0.02 -0.04 -0.07 -0.04 3.93 3.80 1xe0A1 LEU 51 H -0.00 0.59 0.32 -0.55 8.37 8.73 1xe0A1 LEU 51 HA -0.05 0.11 0.95 -0.75 4.35 4.61 1xe0A1 LEU 51 HB2 -0.05 0.00 0.17 -0.04 1.64 1.72 1xe0A1 LEU 51 HB3 -0.13 0.09 0.01 -0.04 1.64 1.57 1xe0A1 LEU 51 HG -0.08 0.06 -0.05 -0.04 1.64 1.53 1xe0A1 LEU 51 HD13 -0.13 0.00 -0.28 -0.04 0.93 0.49 1xe0A1 LEU 51 HD23 -0.39 -0.01 -0.11 -0.04 0.89 0.33 1xe0A1 GLY 52 H 0.06 0.63 0.33 -0.55 8.43 8.90 1xe0A1 GLY 52 HA2 0.10 0.08 0.54 -0.51 4.01 4.22 1xe0A1 GLY 52 HA3 0.21 -0.02 0.36 -0.51 4.01 4.04 1xe0A1 ALA 53 H 0.03 0.12 0.17 -0.55 8.40 8.18 1xe0A1 ALA 53 HA 0.01 0.12 0.24 -0.75 4.34 3.95 1xe0A1 ALA 53 HB3 0.00 0.00 0.10 -0.04 1.41 1.48 1xe0A1 SER 54 H 0.04 -0.04 -0.34 -0.55 8.46 7.57 1xe0A1 SER 54 HA 0.02 0.18 0.49 -0.75 4.49 4.43 1xe0A1 SER 54 HB2 0.02 0.01 0.09 -0.04 3.95 4.04 1xe0A1 SER 54 HB3 0.03 -0.05 0.02 -0.04 3.93 3.89 1xe0A1 ALA 55 H 0.01 0.31 -0.29 -0.55 8.40 7.89 1xe0A1 ALA 55 HA 0.06 0.15 0.34 -0.75 4.34 4.13 1xe0A1 ALA 55 HB3 -0.10 -0.01 -0.06 -0.04 1.41 1.20 1xe0A1 LYS 56 H 0.13 0.08 0.21 -0.55 8.42 8.28 1xe0A1 LYS 56 HA 0.06 0.11 0.51 -0.75 4.32 4.23 1xe0A1 LYS 56 HB2 0.07 -0.10 0.15 -0.04 1.87 1.95 1xe0A1 LYS 56 HB3 0.04 -0.01 -0.03 -0.04 1.79 1.75 1xe0A1 LYS 56 HG2 0.03 0.01 0.08 -0.04 1.46 1.54 1xe0A1 LYS 56 HG3 0.04 0.10 0.11 -0.04 1.46 1.67 1xe0A1 LYS 56 HD2 0.01 -0.07 0.05 -0.04 1.69 1.64 1xe0A1 LYS 56 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1xe0A1 LYS 56 HE2 0.03 0.06 0.04 -0.04 2.99 3.08 1xe0A1 LYS 56 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 1xe0A1 ASP 57 H 0.05 0.13 0.15 -0.55 8.40 8.18 1xe0A1 ASP 57 HA 0.08 0.11 0.62 -0.75 4.63 4.69 1xe0A1 ASP 57 HB2 0.03 0.06 0.14 -0.04 2.71 2.90 1xe0A1 ASP 57 HB3 0.03 0.00 0.24 -0.04 2.70 2.92 1xe0A1 GLU 58 H 0.13 0.63 0.32 -0.55 8.60 9.13 1xe0A1 GLU 58 HA 0.01 0.12 0.80 -0.75 4.29 4.46 1xe0A1 GLU 58 HB2 -0.08 0.01 0.07 -0.04 2.09 2.04 1xe0A1 GLU 58 HB3 -0.03 0.02 -0.19 -0.04 1.99 1.75 1xe0A1 GLU 58 HG2 -0.02 0.08 -0.24 -0.04 2.34 2.12 1xe0A1 GLU 58 HG3 -0.44 0.08 -0.22 -0.04 2.34 1.72 1xe0A1 LEU 59 H -0.01 0.09 0.12 -0.55 8.37 8.02 1xe0A1 LEU 59 HA 0.08 0.25 0.69 -0.75 4.35 4.62 1xe0A1 LEU 59 HB2 0.01 -0.03 0.08 -0.04 1.64 1.66 1xe0A1 LEU 59 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.58 1xe0A1 LEU 59 HG 0.04 0.06 -0.11 -0.04 1.64 1.59 1xe0A1 LEU 59 HD13 0.04 0.02 -0.22 -0.04 0.93 0.73 1xe0A1 LEU 59 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 1xe0A1 HIS 60 H 0.19 0.71 0.42 -0.55 8.41 9.19 1xe0A1 HIS 60 HA 0.00 0.31 0.90 -0.75 4.63 5.09 1xe0A1 HIS 60 HB2 0.01 -0.02 0.10 -0.04 3.26 3.31 1xe0A1 HIS 60 HB3 -0.00 -0.00 0.00 -0.04 3.20 3.16 1xe0A1 HIS 60 HD2 0.01 0.30 0.08 -0.04 6.97 7.31 1xe0A1 HIS 60 HE1 -0.00 0.03 0.14 -0.04 7.75 7.87 1xe0A1 VAL 61 H 0.04 0.53 0.26 -0.55 8.24 8.53 1xe0A1 VAL 61 HA 0.05 0.35 1.16 -0.75 4.13 4.93 1xe0A1 VAL 61 HB 0.02 -0.12 0.09 -0.04 2.12 2.06 1xe0A1 VAL 61 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 1xe0A1 VAL 61 HG23 0.02 -0.00 -0.21 -0.04 0.95 0.72 1xe0A1 VAL 62 H 0.03 0.61 0.37 -0.55 8.24 8.70 1xe0A1 VAL 62 HA 0.02 0.29 1.04 -0.75 4.13 4.73 1xe0A1 VAL 62 HB 0.02 -0.06 0.13 -0.04 2.12 2.17 1xe0A1 VAL 62 HG13 0.01 0.01 -0.12 -0.04 0.97 0.82 1xe0A1 VAL 62 HG23 0.02 0.00 -0.20 -0.04 0.95 0.74 1xe0A1 GLU 63 H 0.01 0.74 0.44 -0.55 8.60 9.24 1xe0A1 GLU 63 HA 0.00 0.11 1.05 -0.75 4.29 4.69 1xe0A1 GLU 63 HB2 0.01 0.07 -0.10 -0.04 2.09 2.03 1xe0A1 GLU 63 HB3 0.01 -0.09 -0.11 -0.04 1.99 1.76 1xe0A1 GLU 63 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.24 1xe0A1 GLU 63 HG3 0.00 0.04 -0.34 -0.04 2.34 2.01 1xe0A1 ALA 64 H -0.02 0.63 0.40 -0.55 8.40 8.87 1xe0A1 ALA 64 HA -0.03 0.37 1.19 -0.75 4.34 5.12 1xe0A1 ALA 64 HB3 -0.12 -0.01 -0.01 -0.04 1.41 1.23 1xe0A1 GLU 65 H -0.01 0.59 0.35 -0.55 8.60 8.97 1xe0A1 GLU 65 HA -0.00 0.36 1.16 -0.75 4.29 5.05 1xe0A1 GLU 65 HB2 0.00 -0.04 -0.09 -0.04 2.09 1.93 1xe0A1 GLU 65 HB3 0.00 -0.10 0.19 -0.04 1.99 2.04 1xe0A1 GLU 65 HG2 -0.00 -0.00 -0.21 -0.04 2.34 2.08 1xe0A1 GLU 65 HG3 0.00 0.06 -0.16 -0.04 2.34 2.20 1xe0A1 GLY 66 H 0.00 0.60 0.37 -0.55 8.43 8.85 1xe0A1 GLY 66 HA2 0.00 0.13 0.68 -0.51 4.01 4.31 1xe0A1 GLY 66 HA3 0.00 0.09 0.32 -0.51 4.01 3.91 1xe0A1 ILE 67 H 0.02 0.26 0.16 -0.55 8.25 8.13 1xe0A1 ILE 67 HA 0.01 0.09 0.10 -0.75 4.18 3.63 1xe0A1 ILE 67 HB 0.02 0.04 0.14 -0.04 1.89 2.05 1xe0A1 ILE 67 HG12 0.01 0.04 0.04 -0.04 1.49 1.54 1xe0A1 ILE 67 HG13 0.00 0.03 -0.01 -0.04 1.21 1.19 1xe0A1 ILE 67 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 1xe0A1 ILE 67 HD13 -0.00 -0.01 -0.33 -0.04 0.88 0.50 1xe0A1 ASN 68 H 0.02 0.65 0.31 -0.55 8.53 8.96 1xe0A1 ASN 68 HA 0.09 0.22 0.85 -0.75 4.76 5.18 1xe0A1 ASN 68 HB2 0.14 -0.07 0.22 -0.04 2.88 3.13 1xe0A1 ASN 68 HB3 0.06 0.10 0.14 -0.04 2.79 3.05 1xe0A1 ASN 68 HD21 -0.04 0.01 -0.03 -0.04 7.03 6.93 1xe0A1 ASN 68 HD22 0.02 0.06 0.00 -0.04 7.74 7.79 1xe0A1 TYR 69 H 0.36 0.18 0.16 -0.55 8.29 8.43 1xe0A1 TYR 69 HA 0.01 0.17 0.30 -0.75 4.56 4.29 1xe0A1 TYR 69 HB2 0.01 0.05 0.14 -0.04 3.06 3.22 1xe0A1 TYR 69 HB3 0.01 0.01 0.14 -0.04 2.98 3.10 1xe0A1 TYR 69 HD2 0.01 -0.01 0.04 -0.04 7.15 7.15 1xe0A1 TYR 69 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 1xe0A1 GLU 70 H -0.30 -0.02 -0.38 -0.55 8.60 7.35 1xe0A1 GLU 70 HA -0.34 0.20 0.61 -0.75 4.29 4.00 1xe0A1 GLU 70 HB2 -0.24 -0.07 0.01 -0.04 2.09 1.75 1xe0A1 GLU 70 HB3 -0.20 0.05 0.11 -0.04 1.99 1.92 1xe0A1 GLU 70 HG2 -0.42 0.06 0.01 -0.04 2.34 1.95 1xe0A1 GLU 70 HG3 -1.13 -0.07 -0.06 -0.04 2.34 1.04 1xe0A1 GLY 71 H -0.06 0.45 -0.34 -0.55 8.43 7.93 1xe0A1 GLY 71 HA2 -0.02 0.08 0.26 -0.51 4.01 3.82 1xe0A1 GLY 71 HA3 -0.04 0.12 0.46 -0.51 4.01 4.04 1xe0A1 LYS 72 H -0.05 -0.06 -0.21 -0.55 8.42 7.55 1xe0A1 LYS 72 HA -0.02 0.15 0.72 -0.75 4.32 4.42 1xe0A1 LYS 72 HB2 -0.04 -0.11 -0.02 -0.04 1.87 1.66 1xe0A1 LYS 72 HB3 -0.02 0.10 -0.02 -0.04 1.79 1.81 1xe0A1 LYS 72 HG2 -0.03 0.06 -0.11 -0.04 1.46 1.33 1xe0A1 LYS 72 HG3 -0.06 0.10 -0.38 -0.04 1.46 1.08 1xe0A1 LYS 72 HD2 -0.05 -0.06 -0.05 -0.04 1.69 1.48 1xe0A1 LYS 72 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.58 1xe0A1 LYS 72 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 1xe0A1 LYS 72 HE3 -0.06 0.11 -0.03 -0.04 2.99 2.97 1xe0A1 THR 73 H -0.01 0.14 0.12 -0.55 8.28 7.99 1xe0A1 THR 73 HA 0.00 0.14 0.38 -0.75 4.39 4.16 1xe0A1 THR 73 HB -0.00 -0.03 0.09 -0.04 4.32 4.33 1xe0A1 THR 73 HG23 -0.00 0.00 -0.12 -0.04 1.22 1.06 1xe0A1 ILE 74 H 0.01 0.77 0.41 -0.55 8.25 8.89 1xe0A1 ILE 74 HA 0.01 0.14 0.67 -0.75 4.18 4.24 1xe0A1 ILE 74 HB 0.02 -0.01 0.10 -0.04 1.89 1.97 1xe0A1 ILE 74 HG12 0.03 0.06 0.01 -0.04 1.49 1.55 1xe0A1 ILE 74 HG13 0.03 -0.01 -0.21 -0.04 1.21 0.98 1xe0A1 ILE 74 HG23 0.02 0.00 -0.16 -0.04 0.93 0.74 1xe0A1 ILE 74 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.82 1xe0A1 LYS 75 H 0.01 0.21 0.16 -0.55 8.42 8.25 1xe0A1 LYS 75 HA 0.01 0.32 1.04 -0.75 4.32 4.93 1xe0A1 LYS 75 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 1xe0A1 LYS 75 HB3 0.01 0.01 -0.07 -0.04 1.79 1.69 1xe0A1 LYS 75 HG2 0.00 0.03 -0.15 -0.04 1.46 1.31 1xe0A1 LYS 75 HG3 0.01 -0.08 -0.30 -0.04 1.46 1.05 1xe0A1 LYS 75 HD2 0.01 0.01 -0.08 -0.04 1.69 1.58 1xe0A1 LYS 75 HD3 0.00 0.01 -0.10 -0.04 1.68 1.54 1xe0A1 LYS 75 HE2 0.00 0.01 -0.08 -0.04 2.99 2.88 1xe0A1 LYS 75 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1xe0A1 ILE 76 H 0.01 0.69 0.36 -0.55 8.25 8.76 1xe0A1 ILE 76 HA 0.04 0.14 0.91 -0.75 4.18 4.52 1xe0A1 ILE 76 HB 0.08 0.07 -0.01 -0.04 1.89 1.99 1xe0A1 ILE 76 HG12 0.01 0.12 0.07 -0.04 1.49 1.65 1xe0A1 ILE 76 HG13 0.02 -0.10 -0.19 -0.04 1.21 0.90 1xe0A1 ILE 76 HG23 0.06 0.00 -0.22 -0.04 0.93 0.73 1xe0A1 ILE 76 HD13 0.11 0.01 -0.10 -0.04 0.88 0.85 1xe0A1 ALA 77 H 0.04 0.16 0.16 -0.55 8.40 8.21 1xe0A1 ALA 77 HA 0.03 0.09 0.73 -0.75 4.34 4.42 1xe0A1 ALA 77 HB3 0.03 0.00 0.02 -0.04 1.41 1.43 1xe0A1 LEU 78 H 0.03 0.57 0.43 -0.55 8.37 8.86 1xe0A1 LEU 78 HA 0.12 0.12 0.64 -0.75 4.35 4.47 1xe0A1 LEU 78 HB2 0.01 -0.00 0.02 -0.04 1.64 1.63 1xe0A1 LEU 78 HB3 0.04 -0.02 -0.05 -0.04 1.64 1.56 1xe0A1 LEU 78 HG -0.04 -0.04 -0.12 -0.04 1.64 1.41 1xe0A1 LEU 78 HD13 -0.11 -0.01 -0.17 -0.04 0.93 0.60 1xe0A1 LEU 78 HD23 -0.19 0.01 -0.14 -0.04 0.89 0.53 1xe0A1 ALA 79 H 0.04 0.33 0.25 -0.55 8.40 8.48 1xe0A1 ALA 79 HA 0.04 0.11 0.67 -0.75 4.34 4.41 1xe0A1 ALA 79 HB3 0.04 0.03 -0.16 -0.04 1.41 1.28 1xe0A1 SER 80 H 0.03 0.22 0.13 -0.55 8.46 8.29 1xe0A1 SER 80 HA 0.05 0.31 0.87 -0.75 4.49 4.97 1xe0A1 SER 80 HB2 0.03 0.00 0.16 -0.04 3.95 4.10 1xe0A1 SER 80 HB3 0.03 0.01 0.01 -0.04 3.93 3.94 1xe0A1 LEU 81 H 0.08 0.61 0.32 -0.55 8.37 8.83 1xe0A1 LEU 81 HA 0.03 0.26 1.01 -0.75 4.35 4.89 1xe0A1 LEU 81 HB2 0.01 -0.08 -0.05 -0.04 1.64 1.48 1xe0A1 LEU 81 HB3 0.00 0.14 0.02 -0.04 1.64 1.77 1xe0A1 LEU 81 HG 0.03 -0.09 -0.41 -0.04 1.64 1.13 1xe0A1 LEU 81 HD13 0.00 0.01 -0.35 -0.04 0.93 0.55 1xe0A1 LEU 81 HD23 0.02 0.08 -0.36 -0.04 0.89 0.59 1xe0A1 LYS 82 H 0.03 0.47 0.08 -0.55 8.42 8.45 1xe0A1 LYS 82 HA 0.13 0.33 0.62 -0.75 4.32 4.65 1xe0A1 LYS 82 HB2 0.07 0.05 -0.25 -0.04 1.87 1.70 1xe0A1 LYS 82 HB3 0.04 -0.08 -0.05 -0.04 1.79 1.66 1xe0A1 LYS 82 HG2 0.04 -0.29 -0.26 -0.04 1.46 0.91 1xe0A1 LYS 82 HG3 0.07 0.12 -0.18 -0.04 1.46 1.43 1xe0A1 LYS 82 HD2 0.03 -0.02 -0.22 -0.04 1.69 1.45 1xe0A1 LYS 82 HD3 0.03 0.01 -0.17 -0.04 1.68 1.50 1xe0A1 LYS 82 HE2 0.03 -0.04 -0.28 -0.04 2.99 2.66 1xe0A1 LYS 82 HE3 0.03 -0.04 -0.31 -0.04 2.99 2.63 1xe0A1 PRO 83 HA -0.00 0.07 0.31 -0.51 4.44 4.31 1xe0A1 PRO 83 HB2 0.02 0.02 -0.07 -0.04 2.28 2.21 1xe0A1 PRO 83 HB3 0.00 0.10 0.02 -0.04 2.02 2.10 1xe0A1 PRO 83 HG2 0.05 0.01 -0.19 -0.04 2.03 1.86 1xe0A1 PRO 83 HG3 0.00 0.12 -0.11 -0.04 2.03 2.01 1xe0A1 PRO 83 HD2 0.09 -0.02 0.20 -0.04 3.68 3.91 1xe0A1 PRO 83 HD3 0.09 0.24 0.17 -0.04 3.65 4.11 1xe0A1 SER 84 H 0.03 0.08 -0.31 -0.55 8.46 7.72 1xe0A1 SER 84 HA 0.01 0.19 0.42 -0.75 4.49 4.36 1xe0A1 SER 84 HB2 0.01 0.03 0.10 -0.04 3.95 4.06 1xe0A1 SER 84 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.89 1xe0A1 VAL 85 H 0.02 0.21 -0.56 -0.55 8.24 7.36 1xe0A1 VAL 85 HA 0.01 0.20 0.88 -0.75 4.13 4.47 1xe0A1 VAL 85 HB 0.02 -0.05 0.00 -0.04 2.12 2.06 1xe0A1 VAL 85 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 1xe0A1 VAL 85 HG23 0.02 -0.03 -0.26 -0.04 0.95 0.64 1xe0A1 GLN 86 H 0.02 0.55 0.01 -0.55 8.47 8.50 1xe0A1 GLN 86 HA 0.01 0.14 0.73 -0.75 4.36 4.49 1xe0A1 GLN 86 HB2 0.01 0.07 -0.26 -0.04 2.15 1.94 1xe0A1 GLN 86 HB3 0.02 -0.09 0.16 -0.04 2.02 2.06 1xe0A1 GLN 86 HG2 0.01 -0.01 -0.04 -0.04 2.40 2.32 1xe0A1 GLN 86 HG3 0.01 0.05 0.12 -0.04 2.39 2.53 1xe0A1 GLN 86 HE21 0.02 -0.03 0.06 -0.04 6.97 6.97 1xe0A1 GLN 86 HE22 0.01 0.06 0.10 -0.04 7.69 7.82 1xe0A1 PRO 87 HA -0.01 0.02 0.48 -0.51 4.44 4.42 1xe0A1 PRO 87 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.26 1xe0A1 PRO 87 HB3 -0.01 0.06 0.12 -0.04 2.02 2.14 1xe0A1 PRO 87 HG2 -0.00 0.00 0.03 -0.04 2.03 2.02 1xe0A1 PRO 87 HG3 0.00 0.11 0.06 -0.04 2.03 2.16 1xe0A1 PRO 87 HD2 0.01 0.13 0.16 -0.04 3.68 3.93 1xe0A1 PRO 87 HD3 0.01 0.18 -0.05 -0.04 3.65 3.75 1xe0A1 THR 88 H 0.01 0.23 -0.14 -0.55 8.28 7.83 1xe0A1 THR 88 HA 0.01 0.27 1.01 -0.75 4.39 4.93 1xe0A1 THR 88 HB 0.01 -0.03 0.01 -0.04 4.32 4.27 1xe0A1 THR 88 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 1xe0A1 VAL 89 H 0.02 0.63 0.28 -0.55 8.24 8.62 1xe0A1 VAL 89 HA 0.02 0.16 0.77 -0.75 4.13 4.33 1xe0A1 VAL 89 HB 0.03 -0.07 0.09 -0.04 2.12 2.13 1xe0A1 VAL 89 HG13 0.04 -0.00 -0.20 -0.04 0.97 0.77 1xe0A1 VAL 89 HG23 0.02 0.00 -0.13 -0.04 0.95 0.81 1xe0A1 SER 90 H 0.02 0.18 0.10 -0.55 8.46 8.22 1xe0A1 SER 90 HA 0.03 0.20 1.15 -0.75 4.49 5.11 1xe0A1 SER 90 HB2 0.01 -0.01 0.13 -0.04 3.95 4.05 1xe0A1 SER 90 HB3 0.02 0.01 0.17 -0.04 3.93 4.09 1xe0A1 LEU 91 H 0.05 0.48 0.07 -0.55 8.37 8.42 1xe0A1 LEU 91 HA 0.06 0.16 0.62 -0.75 4.35 4.44 1xe0A1 LEU 91 HB2 0.09 0.01 -0.23 -0.04 1.64 1.47 1xe0A1 LEU 91 HB3 0.19 -0.01 0.03 -0.04 1.64 1.81 1xe0A1 LEU 91 HG 0.06 -0.01 -0.28 -0.04 1.64 1.38 1xe0A1 LEU 91 HD13 0.07 -0.02 -0.19 -0.04 0.93 0.74 1xe0A1 LEU 91 HD23 0.12 0.03 -0.12 -0.04 0.89 0.88 1xe0A1 GLY 92 H 0.04 0.14 0.00 -0.55 8.43 8.06 1xe0A1 GLY 92 HA2 0.02 -0.02 0.27 -0.51 4.01 3.78 1xe0A1 GLY 92 HA3 0.01 0.09 0.27 -0.51 4.01 3.87 1xe0A1 GLY 93 H 0.06 0.23 -0.13 -0.55 8.43 8.05 1xe0A1 GLY 93 HA2 0.05 -0.04 0.03 -0.51 4.01 3.54 1xe0A1 GLY 93 HA3 0.04 0.15 0.71 -0.51 4.01 4.40 1xe0A1 PHE 94 H 0.19 0.37 0.07 -0.55 8.34 8.41 1xe0A1 PHE 94 HA -0.01 0.10 0.55 -0.75 4.62 4.50 1xe0A1 PHE 94 HB2 -0.01 0.12 0.07 -0.04 3.15 3.29 1xe0A1 PHE 94 HB3 -0.02 -0.13 0.20 -0.04 3.06 3.07 1xe0A1 PHE 94 HD2 -0.01 0.07 -0.12 -0.04 7.28 7.18 1xe0A1 PHE 94 HE2 -0.00 0.04 -0.05 -0.04 7.38 7.32 1xe0A1 PHE 94 HZ 0.00 -0.03 -0.06 -0.04 7.32 7.19 1xe0A1 GLU 95 H 0.19 0.25 0.19 -0.55 8.60 8.67 1xe0A1 GLU 95 HA 0.04 0.16 0.61 -0.75 4.29 4.34 1xe0A1 GLU 95 HB2 0.08 0.01 0.09 -0.04 2.09 2.23 1xe0A1 GLU 95 HB3 0.06 -0.02 -0.14 -0.04 1.99 1.84 1xe0A1 GLU 95 HG2 0.04 -0.05 -0.19 -0.04 2.34 2.09 1xe0A1 GLU 95 HG3 0.05 0.07 -0.16 -0.04 2.34 2.27 1xe0A1 ILE 96 H -0.04 0.42 0.26 -0.55 8.25 8.34 1xe0A1 ILE 96 HA 0.03 0.10 0.80 -0.75 4.18 4.36 1xe0A1 ILE 96 HB -0.19 0.00 0.04 -0.04 1.89 1.71 1xe0A1 ILE 96 HG12 -0.16 0.06 -0.20 -0.04 1.49 1.15 1xe0A1 ILE 96 HG13 -0.25 0.02 -0.69 -0.04 1.21 0.26 1xe0A1 ILE 96 HG23 -0.08 0.01 -0.23 -0.04 0.93 0.59 1xe0A1 ILE 96 HD13 -0.54 -0.03 -0.14 -0.04 0.88 0.13 1xe0A1 THR 97 H 0.03 0.15 0.12 -0.55 8.28 8.03 1xe0A1 THR 97 HA 0.05 0.18 0.79 -0.75 4.39 4.66 1xe0A1 THR 97 HB 0.04 -0.02 0.16 -0.04 4.32 4.45 1xe0A1 THR 97 HG23 0.05 0.09 0.04 -0.04 1.22 1.36 1xe0A1 PRO 98 HA 0.11 -0.03 0.43 -0.51 4.44 4.44 1xe0A1 PRO 98 HB2 -0.05 -0.04 -0.05 -0.04 2.28 2.10 1xe0A1 PRO 98 HB3 0.18 -0.02 -0.06 -0.04 2.02 2.09 1xe0A1 PRO 98 HG2 0.03 0.04 0.05 -0.04 2.03 2.11 1xe0A1 PRO 98 HG3 0.06 -0.01 -0.04 -0.04 2.03 2.00 1xe0A1 PRO 98 HD2 0.10 0.28 0.30 -0.04 3.68 4.33 1xe0A1 PRO 98 HD3 0.17 0.06 0.03 -0.04 3.65 3.87 1xe0A1 PRO 99 HA 0.04 0.11 0.53 -0.51 4.44 4.61 1xe0A1 PRO 99 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.23 1xe0A1 PRO 99 HB3 -0.05 -0.07 0.17 -0.04 2.02 2.03 1xe0A1 PRO 99 HG2 -0.01 -0.00 0.12 -0.04 2.03 2.10 1xe0A1 PRO 99 HG3 -0.03 0.00 0.09 -0.04 2.03 2.06 1xe0A1 PRO 99 HD2 -0.00 0.10 0.45 -0.04 3.68 4.18 1xe0A1 PRO 99 HD3 -0.03 0.06 0.12 -0.04 3.65 3.77 1xe0A1 VAL 100 H 0.11 0.55 0.36 -0.55 8.24 8.70 1xe0A1 VAL 100 HA 0.01 0.31 0.94 -0.75 4.13 4.64 1xe0A1 VAL 100 HB -0.01 0.14 -0.28 -0.04 2.12 1.93 1xe0A1 VAL 100 HG13 -0.03 -0.03 -0.12 -0.04 0.97 0.75 1xe0A1 VAL 100 HG23 -0.06 -0.00 -0.19 -0.04 0.95 0.66 1xe0A1 ILE 101 H 0.01 0.63 0.38 -0.55 8.25 8.72 1xe0A1 ILE 101 HA 0.05 0.26 1.16 -0.75 4.18 4.90 1xe0A1 ILE 101 HB 0.01 -0.03 0.16 -0.04 1.89 1.99 1xe0A1 ILE 101 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.33 1xe0A1 ILE 101 HG13 -0.00 -0.03 -0.16 -0.04 1.21 0.98 1xe0A1 ILE 101 HG23 0.02 -0.02 -0.26 -0.04 0.93 0.63 1xe0A1 ILE 101 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.77 1xe0A1 LEU 102 H 0.14 0.65 0.38 -0.55 8.37 8.98 1xe0A1 LEU 102 HA 0.02 0.31 1.14 -0.75 4.35 5.07 1xe0A1 LEU 102 HB2 0.16 -0.05 0.13 -0.04 1.64 1.84 1xe0A1 LEU 102 HB3 0.05 -0.00 0.00 -0.04 1.64 1.65 1xe0A1 LEU 102 HG 0.10 0.02 -0.11 -0.04 1.64 1.61 1xe0A1 LEU 102 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.83 1xe0A1 LEU 102 HD23 -0.07 0.02 -0.13 -0.04 0.89 0.68 1xe0A1 ARG 103 H 0.02 0.63 0.37 -0.55 8.46 8.93 1xe0A1 ARG 103 HA 0.03 0.37 1.02 -0.75 4.34 5.01 1xe0A1 ARG 103 HB2 0.02 -0.03 -0.32 -0.04 1.90 1.53 1xe0A1 ARG 103 HB3 0.01 -0.04 -0.06 -0.04 1.80 1.67 1xe0A1 ARG 103 HG2 0.01 -0.03 -0.76 -0.04 1.67 0.85 1xe0A1 ARG 103 HG3 0.02 0.07 -0.23 -0.04 1.67 1.48 1xe0A1 ARG 103 HD2 0.01 -0.05 -0.17 -0.04 3.22 2.96 1xe0A1 ARG 103 HD3 0.01 0.05 -0.15 -0.04 3.22 3.09 1xe0A1 LEU 104 H 0.02 0.75 0.28 -0.55 8.37 8.87 1xe0A1 LEU 104 HA 0.03 0.13 0.77 -0.75 4.35 4.53 1xe0A1 LEU 104 HB2 0.02 -0.07 0.01 -0.04 1.64 1.56 1xe0A1 LEU 104 HB3 0.02 0.02 0.13 -0.04 1.64 1.77 1xe0A1 LEU 104 HG 0.02 0.09 -0.28 -0.04 1.64 1.43 1xe0A1 LEU 104 HD13 0.09 0.00 -0.12 -0.04 0.93 0.86 1xe0A1 LEU 104 HD23 0.04 -0.03 -0.58 -0.04 0.89 0.27 1xe0A1 LYS 105 H 0.02 0.43 0.31 -0.55 8.42 8.62 1xe0A1 LYS 105 HA 0.01 0.06 0.57 -0.75 4.32 4.21 1xe0A1 LYS 105 HB2 0.01 -0.02 -0.02 -0.04 1.87 1.80 1xe0A1 LYS 105 HB3 0.01 -0.01 -0.00 -0.04 1.79 1.75 1xe0A1 LYS 105 HG2 0.00 -0.00 -0.25 -0.04 1.46 1.17 1xe0A1 LYS 105 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 1xe0A1 LYS 105 HD2 0.01 -0.01 -0.14 -0.04 1.69 1.51 1xe0A1 LYS 105 HD3 0.01 -0.03 -0.14 -0.04 1.68 1.48 1xe0A1 LYS 105 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 1xe0A1 LYS 105 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 1xe0A1 SER 106 H 0.01 0.27 0.18 -0.55 8.46 8.38 1xe0A1 SER 106 HA -0.03 0.20 0.37 -0.75 4.49 4.28 1xe0A1 SER 106 HB2 -0.05 0.03 -0.02 -0.04 3.95 3.88 1xe0A1 SER 106 HB3 -0.02 0.09 0.13 -0.04 3.93 4.08 1xe0A1 GLY 107 H -0.09 0.09 0.11 -0.55 8.43 7.99 1xe0A1 GLY 107 HA2 -0.30 0.03 0.41 -0.51 4.01 3.64 1xe0A1 GLY 107 HA3 -0.48 0.17 0.89 -0.51 4.01 4.08 1xe0A1 SER 108 H -0.28 0.16 0.15 -0.55 8.46 7.95 1xe0A1 SER 108 HA 0.00 0.06 0.37 -0.75 4.49 4.17 1xe0A1 SER 108 HB2 0.03 -0.01 0.12 -0.04 3.95 4.04 1xe0A1 SER 108 HB3 -0.01 -0.04 0.14 -0.04 3.93 3.98 1xe0A1 GLY 109 H 0.52 0.03 -0.07 -0.55 8.43 8.37 1xe0A1 GLY 109 HA2 0.03 0.09 0.10 -0.51 4.01 3.73 1xe0A1 GLY 109 HA3 0.03 0.11 0.69 -0.51 4.01 4.34 1xe0A1 PRO 110 HA -0.10 0.28 0.65 -0.51 4.44 4.76 1xe0A1 PRO 110 HB2 -0.31 0.03 -0.10 -0.04 2.28 1.85 1xe0A1 PRO 110 HB3 -0.13 0.06 0.06 -0.04 2.02 1.97 1xe0A1 PRO 110 HG2 0.09 -0.13 0.11 -0.04 2.03 2.06 1xe0A1 PRO 110 HG3 0.05 0.07 0.07 -0.04 2.03 2.17 1xe0A1 PRO 110 HD2 0.02 0.01 0.18 -0.04 3.68 3.85 1xe0A1 PRO 110 HD3 0.02 0.15 0.17 -0.04 3.65 3.95 1xe0A1 VAL 111 H -0.20 0.86 0.45 -0.55 8.24 8.79 1xe0A1 VAL 111 HA -0.11 0.26 1.09 -0.75 4.13 4.62 1xe0A1 VAL 111 HB -0.07 -0.03 -0.02 -0.04 2.12 1.96 1xe0A1 VAL 111 HG13 -0.02 0.03 -0.17 -0.04 0.97 0.76 1xe0A1 VAL 111 HG23 -0.04 -0.01 -0.16 -0.04 0.95 0.70 1xe0A1 TYR 112 H 0.07 0.69 0.42 -0.55 8.29 8.92 1xe0A1 TYR 112 HA -0.05 0.37 1.19 -0.75 4.56 5.31 1xe0A1 TYR 112 HB2 -0.04 -0.04 0.06 -0.04 3.06 3.00 1xe0A1 TYR 112 HB3 -0.06 0.05 -0.02 -0.04 2.98 2.91 1xe0A1 TYR 112 HD2 -0.06 0.09 -0.16 -0.04 7.15 6.99 1xe0A1 TYR 112 HE2 -0.04 -0.05 -0.08 -0.04 6.85 6.64 1xe0A1 VAL 113 H 0.00 0.62 0.40 -0.55 8.24 8.70 1xe0A1 VAL 113 HA 0.05 0.34 1.12 -0.75 4.13 4.89 1xe0A1 VAL 113 HB 0.07 -0.08 0.08 -0.04 2.12 2.15 1xe0A1 VAL 113 HG13 0.08 0.02 -0.06 -0.04 0.97 0.96 1xe0A1 VAL 113 HG23 0.02 0.00 -0.17 -0.04 0.95 0.76 1xe0A1 SER 114 H 0.05 0.65 0.39 -0.55 8.46 9.01 1xe0A1 SER 114 HA 0.01 0.33 1.06 -0.75 4.49 5.14 1xe0A1 SER 114 HB2 0.01 0.08 0.20 -0.04 3.95 4.19 1xe0A1 SER 114 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.86 1xe0A1 GLY 115 H 0.13 0.72 0.39 -0.55 8.43 9.13 1xe0A1 GLY 115 HA2 0.08 -0.01 0.32 -0.51 4.01 3.88 1xe0A1 GLY 115 HA3 0.11 0.12 0.67 -0.51 4.01 4.40 1xe0A1 GLN 116 H 0.06 0.56 0.30 -0.55 8.47 8.83 1xe0A1 GLN 116 HA 0.16 0.28 0.98 -0.75 4.36 5.02 1xe0A1 GLN 116 HB2 0.06 -0.05 0.07 -0.04 2.15 2.19 1xe0A1 GLN 116 HB3 0.08 0.04 -0.07 -0.04 2.02 2.04 1xe0A1 GLN 116 HG2 0.05 0.03 -0.15 -0.04 2.40 2.28 1xe0A1 GLN 116 HG3 0.05 -0.11 -0.29 -0.04 2.39 2.00 1xe0A1 GLN 116 HE21 0.01 0.05 -0.09 -0.04 6.97 6.90 1xe0A1 GLN 116 HE22 0.02 -0.02 -0.11 -0.04 7.69 7.54 1xe0A1 HIS 117 H 0.32 0.76 0.27 -0.55 8.41 9.22 1xe0A1 HIS 117 HA 0.09 0.20 0.99 -0.75 4.63 5.16 1xe0A1 HIS 117 HB2 0.29 -0.03 -0.06 -0.04 3.26 3.43 1xe0A1 HIS 117 HB3 0.32 -0.05 0.10 -0.04 3.20 3.53 1xe0A1 HIS 117 HD2 0.24 0.17 -0.43 -0.04 6.97 6.89 1xe0A1 HIS 117 HE1 0.15 -0.02 -0.05 -0.04 7.75 7.79 1xe0A1 LEU 118 H 0.25 0.74 0.30 -0.55 8.37 9.12 1xe0A1 LEU 118 HA 0.13 0.33 0.87 -0.75 4.35 4.93 1xe0A1 LEU 118 HB2 0.10 -0.09 0.10 -0.04 1.64 1.70 1xe0A1 LEU 118 HB3 0.06 0.03 -0.06 -0.04 1.64 1.63 1xe0A1 LEU 118 HG 0.08 -0.06 -0.21 -0.04 1.64 1.41 1xe0A1 LEU 118 HD13 0.04 0.00 -0.13 -0.04 0.93 0.79 1xe0A1 LEU 118 HD23 0.05 0.02 -0.19 -0.04 0.89 0.73 1xe0A1 VAL 119 H 0.06 0.55 0.28 -0.55 8.24 8.58 1xe0A1 VAL 119 HA -0.17 0.31 1.00 -0.75 4.13 4.51 1xe0A1 VAL 119 HB 0.07 -0.10 0.15 -0.04 2.12 2.20 1xe0A1 VAL 119 HG13 -0.22 -0.00 -0.05 -0.04 0.97 0.66 1xe0A1 VAL 119 HG23 -0.04 0.02 -0.22 -0.04 0.95 0.67 1xe0A1 ALA 120 H -0.05 0.69 0.18 -0.55 8.40 8.68 1xe0A1 ALA 120 HA -0.00 0.20 0.68 -0.75 4.34 4.47 1xe0A1 ALA 120 HB3 0.01 0.02 0.06 -0.04 1.41 1.45