============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 12 0.900 -0.244 14.873 -8.493 -99.200 -91.000 HIS 28 0.900 -12.683 -6.587 0.816 -99.200 -91.000 TYR 40 0.840 -13.288 1.449 -7.566 -99.200 -91.000 HIS 59 0.900 -3.951 13.588 1.203 -99.200 -91.000 PHE 67 1.000 -14.409 -7.104 6.160 -99.200 -91.000 HIS 104 0.900 6.677 -8.303 10.691 -99.200 -91.000 TYR 118 0.840 -1.333 -2.124 16.546 -99.200 -91.000 TYR 124 0.840 -3.833 -10.290 15.215 -99.200 -91.000 PHE 133 1.000 5.924 7.070 5.899 -99.200 -91.000 PHE 148 1.000 4.121 -6.716 7.076 -99.200 -91.000 TYR 176 0.840 5.734 -11.920 -6.223 -99.200 -91.000 PHE 187 1.000 0.695 4.751 -11.678 -99.200 -91.000 HIS 195 0.900 24.942 -3.077 -2.608 -99.200 -91.000 TYR 196 0.840 16.523 -7.409 -3.871 -99.200 -91.000 PHE 199 1.000 13.533 -2.666 -1.104 -99.200 -91.000 TYR 207 0.840 3.705 6.275 -6.717 -99.200 -91.000 TYR 213 0.840 0.144 -0.928 -14.550 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p89A9 SER 25 HA 0.01 0.05 0.18 -0.75 4.49 3.98 1p89A9 SER 25 HB2 -0.01 0.04 -0.05 -0.04 3.95 3.89 1p89A9 SER 25 HB3 -0.01 -0.29 0.19 -0.04 3.93 3.78 1p89A9 ASN 26 H 0.01 0.25 0.07 -0.55 8.53 8.32 1p89A9 ASN 26 HA -0.02 0.07 0.48 -0.75 4.76 4.54 1p89A9 ASN 26 HB2 -0.00 0.11 0.00 -0.04 2.88 2.95 1p89A9 ASN 26 HB3 -0.01 0.03 0.07 -0.04 2.79 2.84 1p89A9 ASN 26 HD21 0.00 0.02 -0.29 -0.04 7.03 6.72 1p89A9 ASN 26 HD22 0.01 -0.01 -0.32 -0.04 7.74 7.37 1p89A9 ARG 27 H 0.02 0.19 -0.21 -0.55 8.46 7.91 1p89A9 ARG 27 HA -0.04 0.10 0.35 -0.75 4.34 4.01 1p89A9 ARG 27 HB2 0.05 0.02 0.02 -0.04 1.90 1.94 1p89A9 ARG 27 HB3 -0.00 0.13 -0.11 -0.04 1.80 1.78 1p89A9 ARG 27 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.65 1p89A9 ARG 27 HG3 0.02 -0.08 -0.02 -0.04 1.67 1.54 1p89A9 ARG 27 HD2 0.07 0.02 -0.05 -0.04 3.22 3.22 1p89A9 ARG 27 HD3 0.05 0.10 -0.11 -0.04 3.22 3.21 1p89A9 ALA 28 H 0.07 0.12 -0.41 -0.55 8.40 7.64 1p89A9 ALA 28 HA 0.03 0.18 0.35 -0.75 4.34 4.14 1p89A9 ALA 28 HB3 0.33 0.04 -0.05 -0.04 1.41 1.68 1p89A9 LEU 29 H 0.01 0.17 -0.30 -0.55 8.37 7.71 1p89A9 LEU 29 HA 0.02 0.06 0.26 -0.75 4.35 3.94 1p89A9 LEU 29 HB2 -0.04 0.06 0.04 -0.04 1.64 1.66 1p89A9 LEU 29 HB3 -0.07 0.01 -0.14 -0.04 1.64 1.40 1p89A9 LEU 29 HG -0.02 0.39 0.13 -0.04 1.64 2.09 1p89A9 LEU 29 HD13 -0.09 -0.07 -0.16 -0.04 0.93 0.56 1p89A9 LEU 29 HD23 -0.08 -0.01 -0.13 -0.04 0.89 0.62 1p89A9 LEU 30 H -0.04 0.41 -0.26 -0.55 8.37 7.93 1p89A9 LEU 30 HA -0.03 0.11 0.48 -0.75 4.35 4.17 1p89A9 LEU 30 HB2 -0.04 -0.06 0.01 -0.04 1.64 1.51 1p89A9 LEU 30 HB3 -0.07 0.04 0.04 -0.04 1.64 1.61 1p89A9 LEU 30 HG -0.03 0.09 -0.27 -0.04 1.64 1.39 1p89A9 LEU 30 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.83 1p89A9 LEU 30 HD23 -0.04 -0.01 -0.25 -0.04 0.89 0.55 1p89A9 LEU 31 H -0.18 0.40 -0.13 -0.55 8.37 7.91 1p89A9 LEU 31 HA -0.43 0.06 0.31 -0.75 4.35 3.54 1p89A9 LEU 31 HB2 -0.53 0.03 0.18 -0.04 1.64 1.27 1p89A9 LEU 31 HB3 -1.60 0.04 -0.07 -0.04 1.64 -0.04 1p89A9 LEU 31 HG -0.31 -0.05 0.08 -0.04 1.64 1.32 1p89A9 LEU 31 HD13 -0.36 -0.03 -0.18 -0.04 0.93 0.32 1p89A9 LEU 31 HD23 -0.85 -0.01 -0.01 -0.04 0.89 -0.03 1p89A9 ALA 32 H -0.13 0.40 -0.55 -0.55 8.40 7.58 1p89A9 ALA 32 HA 0.53 0.14 0.45 -0.75 4.34 4.71 1p89A9 ALA 32 HB3 0.24 -0.01 0.00 -0.04 1.41 1.61 1p89A9 ALA 33 H -0.00 0.19 -0.46 -0.55 8.40 7.58 1p89A9 ALA 33 HA 0.04 0.01 0.36 -0.75 4.34 4.00 1p89A9 ALA 33 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1p89A9 LEU 34 H 0.02 0.31 -0.33 -0.55 8.37 7.83 1p89A9 LEU 34 HA -0.08 0.79 0.70 -0.75 4.35 5.01 1p89A9 LEU 34 HB2 0.23 -0.06 -0.11 -0.04 1.64 1.66 1p89A9 LEU 34 HB3 -0.06 0.01 -0.10 -0.04 1.64 1.44 1p89A9 LEU 34 HG 0.02 0.28 0.02 -0.04 1.64 1.93 1p89A9 LEU 34 HD13 0.19 -0.02 -0.15 -0.04 0.93 0.90 1p89A9 LEU 34 HD23 -0.03 -0.05 -0.08 -0.04 0.89 0.68 1p89A9 ALA 35 H 0.11 0.02 -0.62 -0.55 8.40 7.37 1p89A9 ALA 35 HA 0.23 0.35 0.29 -0.75 4.34 4.46 1p89A9 ALA 35 HB3 0.47 -0.03 -0.36 -0.04 1.41 1.45 1p89A9 HIS 36 H 0.26 0.34 0.14 -0.55 8.41 8.60 1p89A9 HIS 36 HA 0.05 0.15 0.81 -0.75 4.63 4.89 1p89A9 HIS 36 HB2 0.04 -0.03 0.28 -0.04 3.26 3.52 1p89A9 HIS 36 HB3 0.03 -0.08 0.09 -0.04 3.20 3.20 1p89A9 HIS 36 HD2 0.05 0.28 -0.05 -0.04 6.97 7.20 1p89A9 HIS 36 HE1 0.00 -0.09 0.04 -0.04 7.75 7.66 1p89A9 GLY 37 H 0.06 0.34 0.03 -0.55 8.43 8.31 1p89A9 GLY 37 HA2 0.05 -0.06 0.40 -0.51 4.01 3.90 1p89A9 GLY 37 HA3 0.06 0.23 0.94 -0.51 4.01 4.73 1p89A9 LYS 38 H 0.04 0.09 0.16 -0.55 8.42 8.16 1p89A9 LYS 38 HA 0.06 0.33 0.83 -0.75 4.32 4.79 1p89A9 LYS 38 HB2 0.04 -0.04 0.07 -0.04 1.87 1.89 1p89A9 LYS 38 HB3 0.03 -0.03 0.00 -0.04 1.79 1.75 1p89A9 LYS 38 HG2 0.05 0.09 -0.46 -0.04 1.46 1.10 1p89A9 LYS 38 HG3 0.05 0.00 -0.77 -0.04 1.46 0.70 1p89A9 LYS 38 HD2 0.04 0.03 -0.25 -0.04 1.69 1.47 1p89A9 LYS 38 HD3 0.03 -0.01 -0.15 -0.04 1.68 1.51 1p89A9 LYS 38 HE2 0.04 -0.03 -0.34 -0.04 2.99 2.61 1p89A9 LYS 38 HE3 0.03 -0.04 -0.17 -0.04 2.99 2.77 1p89A9 THR 39 H 0.08 0.70 0.40 -0.55 8.28 8.91 1p89A9 THR 39 HA 0.00 0.14 0.92 -0.75 4.39 4.70 1p89A9 THR 39 HB 0.01 0.10 0.06 -0.04 4.32 4.46 1p89A9 THR 39 HG23 0.03 0.01 -0.12 -0.04 1.22 1.10 1p89A9 VAL 40 H 0.04 0.97 0.43 -0.55 8.24 9.12 1p89A9 VAL 40 HA 0.07 0.36 1.21 -0.75 4.13 5.02 1p89A9 VAL 40 HB 0.03 -0.11 0.17 -0.04 2.12 2.17 1p89A9 VAL 40 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 1p89A9 VAL 40 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.72 1p89A9 LEU 41 H 0.06 0.81 0.40 -0.55 8.37 9.09 1p89A9 LEU 41 HA -0.04 0.51 1.12 -0.75 4.35 5.18 1p89A9 LEU 41 HB2 0.03 -0.08 0.02 -0.04 1.64 1.57 1p89A9 LEU 41 HB3 0.28 0.08 -0.04 -0.04 1.64 1.92 1p89A9 LEU 41 HG 0.08 0.20 0.16 -0.04 1.64 2.04 1p89A9 LEU 41 HD13 0.03 -0.05 -0.08 -0.04 0.93 0.79 1p89A9 LEU 41 HD23 0.18 -0.01 -0.40 -0.04 0.89 0.62 1p89A9 THR 42 H -0.20 0.69 0.46 -0.55 8.28 8.68 1p89A9 THR 42 HA -0.05 0.25 1.24 -0.75 4.39 5.07 1p89A9 THR 42 HB -0.05 0.00 0.05 -0.04 4.32 4.29 1p89A9 THR 42 HG23 -0.11 0.00 -0.09 -0.04 1.22 0.97 1p89A9 ASN 43 H -0.05 0.17 0.29 -0.55 8.53 8.39 1p89A9 ASN 43 HA -0.04 0.04 0.41 -0.75 4.76 4.42 1p89A9 ASN 43 HB2 -0.07 -0.04 -0.24 -0.04 2.88 2.49 1p89A9 ASN 43 HB3 -0.08 -0.23 0.25 -0.04 2.79 2.69 1p89A9 ASN 43 HD21 -0.02 0.02 0.04 -0.04 7.03 7.02 1p89A9 ASN 43 HD22 -0.04 -0.02 0.02 -0.04 7.74 7.67 1p89A9 LEU 44 H -0.04 0.54 -0.24 -0.55 8.37 8.09 1p89A9 LEU 44 HA -0.02 0.03 0.32 -0.75 4.35 3.92 1p89A9 LEU 44 HB2 -0.02 0.12 -0.19 -0.04 1.64 1.50 1p89A9 LEU 44 HB3 -0.02 -0.09 -0.25 -0.04 1.64 1.24 1p89A9 LEU 44 HG -0.02 -0.26 0.06 -0.04 1.64 1.38 1p89A9 LEU 44 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1p89A9 LEU 44 HD23 -0.03 0.06 -0.26 -0.04 0.89 0.62 1p89A9 LEU 45 H -0.01 0.02 0.14 -0.55 8.37 7.97 1p89A9 LEU 45 HA -0.01 0.22 0.84 -0.75 4.35 4.65 1p89A9 LEU 45 HB2 -0.00 0.14 0.08 -0.04 1.64 1.81 1p89A9 LEU 45 HB3 -0.01 -0.17 0.18 -0.04 1.64 1.60 1p89A9 LEU 45 HG -0.01 -0.06 -0.31 -0.04 1.64 1.22 1p89A9 LEU 45 HD13 -0.00 0.04 -0.00 -0.04 0.93 0.93 1p89A9 LEU 45 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1p89A9 ASP 46 H -0.01 0.24 0.10 -0.55 8.40 8.18 1p89A9 ASP 46 HA -0.02 0.09 0.57 -0.75 4.63 4.53 1p89A9 ASP 46 HB2 -0.01 0.23 0.16 -0.04 2.71 3.05 1p89A9 ASP 46 HB3 -0.01 -0.08 0.25 -0.04 2.70 2.83 1p89A9 SER 47 H -0.03 0.49 0.18 -0.55 8.46 8.56 1p89A9 SER 47 HA -0.02 0.30 0.79 -0.75 4.49 4.81 1p89A9 SER 47 HB2 -0.02 -0.08 0.02 -0.04 3.95 3.83 1p89A9 SER 47 HB3 -0.01 -0.18 0.22 -0.04 3.93 3.92 1p89A9 ASP 48 H -0.03 0.20 0.19 -0.55 8.40 8.20 1p89A9 ASP 48 HA -0.16 0.24 0.78 -0.75 4.63 4.74 1p89A9 ASP 48 HB2 -0.05 0.07 0.08 -0.04 2.71 2.77 1p89A9 ASP 48 HB3 -0.04 -0.01 -0.03 -0.04 2.70 2.58 1p89A9 ASP 49 H -0.02 0.09 0.07 -0.55 8.40 7.99 1p89A9 ASP 49 HA 0.09 0.12 0.41 -0.75 4.63 4.49 1p89A9 ASP 49 HB2 0.01 0.01 0.10 -0.04 2.71 2.79 1p89A9 ASP 49 HB3 0.02 -0.02 0.01 -0.04 2.70 2.67 1p89A9 VAL 50 H -0.03 0.05 -0.41 -0.55 8.24 7.31 1p89A9 VAL 50 HA -0.02 0.11 0.57 -0.75 4.13 4.04 1p89A9 VAL 50 HB -0.04 0.12 0.12 -0.04 2.12 2.28 1p89A9 VAL 50 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.72 1p89A9 VAL 50 HG23 -0.02 0.00 0.04 -0.04 0.95 0.94 1p89A9 ARG 51 H -0.07 0.29 -0.07 -0.55 8.46 8.06 1p89A9 ARG 51 HA -0.09 0.05 0.32 -0.75 4.34 3.86 1p89A9 ARG 51 HB2 -0.05 0.06 0.04 -0.04 1.90 1.91 1p89A9 ARG 51 HB3 -0.05 0.07 0.14 -0.04 1.80 1.92 1p89A9 ARG 51 HG2 -0.12 0.30 0.41 -0.04 1.67 2.22 1p89A9 ARG 51 HG3 -0.27 0.10 0.04 -0.04 1.67 1.50 1p89A9 ARG 51 HD2 -0.08 0.04 0.00 -0.04 3.22 3.14 1p89A9 ARG 51 HD3 -0.13 -0.05 0.01 -0.04 3.22 3.02 1p89A9 HIS 52 H -0.02 0.11 -0.94 -0.55 8.41 7.01 1p89A9 HIS 52 HA 0.04 0.15 0.42 -0.75 4.63 4.48 1p89A9 HIS 52 HB2 0.00 0.04 0.02 -0.04 3.26 3.28 1p89A9 HIS 52 HB3 0.00 -0.07 -0.02 -0.04 3.20 3.06 1p89A9 HIS 52 HD2 0.02 -0.08 -0.35 -0.04 6.97 6.51 1p89A9 HIS 52 HE1 0.28 0.01 -0.05 -0.04 7.75 7.94 1p89A9 MET 53 H 0.04 0.23 -0.19 -0.55 8.47 8.01 1p89A9 MET 53 HA 0.01 0.07 0.41 -0.75 4.52 4.25 1p89A9 MET 53 HB2 -0.01 -0.06 0.18 -0.04 2.15 2.22 1p89A9 MET 53 HB3 -0.04 0.05 0.20 -0.04 2.03 2.20 1p89A9 MET 53 HG2 -0.03 -0.09 0.09 -0.04 2.63 2.56 1p89A9 MET 53 HG3 -0.04 0.04 -0.21 -0.04 2.56 2.31 1p89A9 MET 53 HE3 -0.02 0.00 -0.03 -0.04 2.10 2.02 1p89A9 LEU 54 H -0.12 0.59 -0.12 -0.55 8.37 8.18 1p89A9 LEU 54 HA -0.29 0.07 0.37 -0.75 4.35 3.74 1p89A9 LEU 54 HB2 -0.44 0.04 0.04 -0.04 1.64 1.24 1p89A9 LEU 54 HB3 -2.20 0.03 -0.08 -0.04 1.64 -0.64 1p89A9 LEU 54 HG -0.32 -0.04 -0.11 -0.04 1.64 1.13 1p89A9 LEU 54 HD13 -0.18 0.03 -0.37 -0.04 0.93 0.37 1p89A9 LEU 54 HD23 -0.65 0.01 -0.16 -0.04 0.89 0.05 1p89A9 ASN 55 H 0.00 0.72 -0.18 -0.55 8.53 8.52 1p89A9 ASN 55 HA 0.21 0.00 0.31 -0.75 4.76 4.53 1p89A9 ASN 55 HB2 0.13 0.14 0.15 -0.04 2.88 3.26 1p89A9 ASN 55 HB3 0.19 0.01 0.07 -0.04 2.79 3.02 1p89A9 ASN 55 HD21 0.15 -0.02 0.03 -0.04 7.03 7.15 1p89A9 ASN 55 HD22 0.10 0.01 0.01 -0.04 7.74 7.81 1p89A9 ALA 56 H 0.06 0.16 -1.00 -0.55 8.40 7.06 1p89A9 ALA 56 HA 0.06 0.02 0.45 -0.75 4.34 4.11 1p89A9 ALA 56 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 1p89A9 LEU 57 H 0.06 0.40 -0.01 -0.55 8.37 8.27 1p89A9 LEU 57 HA 0.06 0.08 0.45 -0.75 4.35 4.19 1p89A9 LEU 57 HB2 0.17 0.00 -0.05 -0.04 1.64 1.71 1p89A9 LEU 57 HB3 0.07 0.04 0.03 -0.04 1.64 1.74 1p89A9 LEU 57 HG 0.02 0.04 0.17 -0.04 1.64 1.83 1p89A9 LEU 57 HD13 0.03 -0.05 -0.18 -0.04 0.93 0.69 1p89A9 LEU 57 HD23 0.01 -0.05 -0.06 -0.04 0.89 0.75 1p89A9 THR 58 H 0.27 0.59 -0.05 -0.55 8.28 8.55 1p89A9 THR 58 HA 0.07 0.34 0.27 -0.75 4.39 4.31 1p89A9 THR 58 HB 0.13 -0.08 0.02 -0.04 4.32 4.36 1p89A9 THR 58 HG23 0.23 -0.04 -0.11 -0.04 1.22 1.25 1p89A9 ALA 59 H 0.10 0.14 -0.95 -0.55 8.40 7.14 1p89A9 ALA 59 HA 0.05 0.01 0.33 -0.75 4.34 3.96 1p89A9 ALA 59 HB3 0.05 0.07 0.07 -0.04 1.41 1.57 1p89A9 LEU 60 H 0.05 0.30 -0.10 -0.55 8.37 8.07 1p89A9 LEU 60 HA 0.03 -0.03 0.38 -0.75 4.35 3.97 1p89A9 LEU 60 HB2 0.04 -0.02 0.01 -0.04 1.64 1.63 1p89A9 LEU 60 HB3 0.05 0.21 -0.21 -0.04 1.64 1.65 1p89A9 LEU 60 HG 0.03 -0.07 -0.10 -0.04 1.64 1.46 1p89A9 LEU 60 HD13 0.04 -0.01 0.05 -0.04 0.93 0.97 1p89A9 LEU 60 HD23 0.04 -0.10 -0.53 -0.04 0.89 0.27 1p89A9 GLY 61 H 0.04 0.23 -0.48 -0.55 8.43 7.68 1p89A9 GLY 61 HA2 0.02 0.08 0.24 -0.51 4.01 3.83 1p89A9 GLY 61 HA3 0.02 0.15 0.84 -0.51 4.01 4.51 1p89A9 VAL 62 H 0.05 0.31 -0.05 -0.55 8.24 8.00 1p89A9 VAL 62 HA 0.04 0.14 0.32 -0.75 4.13 3.87 1p89A9 VAL 62 HB 0.11 -0.24 -0.37 -0.04 2.12 1.58 1p89A9 VAL 62 HG13 0.13 0.02 -0.24 -0.04 0.97 0.83 1p89A9 VAL 62 HG23 0.04 0.04 0.00 -0.04 0.95 1.00 1p89A9 SER 63 H 0.04 0.25 0.16 -0.55 8.46 8.37 1p89A9 SER 63 HA -0.09 0.19 1.00 -0.75 4.49 4.83 1p89A9 SER 63 HB2 0.01 -0.01 0.21 -0.04 3.95 4.12 1p89A9 SER 63 HB3 -0.02 -0.02 0.03 -0.04 3.93 3.88 1p89A9 TYR 64 H -0.33 0.26 0.14 -0.55 8.29 7.82 1p89A9 TYR 64 HA 0.03 0.57 1.02 -0.75 4.56 5.42 1p89A9 TYR 64 HB2 0.03 -0.12 -0.12 -0.04 3.06 2.81 1p89A9 TYR 64 HB3 0.03 0.03 -0.22 -0.04 2.98 2.77 1p89A9 TYR 64 HD2 0.02 -0.02 -0.38 -0.04 7.15 6.74 1p89A9 TYR 64 HE2 0.02 0.07 -0.17 -0.04 6.85 6.73 1p89A9 THR 65 H 0.20 0.06 0.10 -0.55 8.28 8.10 1p89A9 THR 65 HA 0.12 0.11 0.77 -0.75 4.39 4.65 1p89A9 THR 65 HB 0.05 -0.05 0.12 -0.04 4.32 4.41 1p89A9 THR 65 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 1p89A9 LEU 66 H 0.15 0.15 0.11 -0.55 8.37 8.24 1p89A9 LEU 66 HA 0.06 0.22 0.67 -0.75 4.35 4.55 1p89A9 LEU 66 HB2 0.10 0.04 0.06 -0.04 1.64 1.79 1p89A9 LEU 66 HB3 0.04 0.11 0.03 -0.04 1.64 1.79 1p89A9 LEU 66 HG 0.00 0.02 -0.08 -0.04 1.64 1.53 1p89A9 LEU 66 HD13 0.01 0.07 -0.52 -0.04 0.93 0.45 1p89A9 LEU 66 HD23 -0.03 0.01 -0.17 -0.04 0.89 0.66 1p89A9 SER 67 H 0.02 -0.24 0.21 -0.55 8.46 7.91 1p89A9 SER 67 HA 0.02 0.32 0.68 -0.75 4.49 4.75 1p89A9 SER 67 HB2 0.01 0.09 0.25 -0.04 3.95 4.26 1p89A9 SER 67 HB3 0.00 -0.34 0.12 -0.04 3.93 3.67 1p89A9 ALA 68 H 0.01 0.22 0.18 -0.55 8.40 8.26 1p89A9 ALA 68 HA 0.01 0.17 0.40 -0.75 4.34 4.17 1p89A9 ALA 68 HB3 0.00 0.03 0.10 -0.04 1.41 1.51 1p89A9 ASP 69 H 0.00 -0.17 -0.50 -0.55 8.40 7.18 1p89A9 ASP 69 HA 0.00 0.32 0.84 -0.75 4.63 5.04 1p89A9 ASP 69 HB2 -0.00 -0.11 -0.05 -0.04 2.71 2.51 1p89A9 ASP 69 HB3 -0.00 0.07 0.08 -0.04 2.70 2.80 1p89A9 ARG 70 H 0.01 0.24 -0.31 -0.55 8.46 7.84 1p89A9 ARG 70 HA 0.01 -0.07 0.29 -0.75 4.34 3.82 1p89A9 ARG 70 HB2 -0.00 0.10 -0.53 -0.04 1.90 1.43 1p89A9 ARG 70 HB3 -0.01 -0.04 0.19 -0.04 1.80 1.90 1p89A9 ARG 70 HG2 -0.01 -0.05 -0.01 -0.04 1.67 1.55 1p89A9 ARG 70 HG3 0.02 -0.03 -0.00 -0.04 1.67 1.61 1p89A9 ARG 70 HD2 0.01 0.08 -0.14 -0.04 3.22 3.13 1p89A9 ARG 70 HD3 0.00 0.00 -0.08 -0.04 3.22 3.10 1p89A9 THR 71 H -0.00 -0.11 -0.07 -0.55 8.28 7.55 1p89A9 THR 71 HA -0.02 0.32 0.75 -0.75 4.39 4.69 1p89A9 THR 71 HB -0.02 -0.10 0.05 -0.04 4.32 4.21 1p89A9 THR 71 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.14 1p89A9 ARG 72 H 0.00 -0.18 0.09 -0.55 8.46 7.81 1p89A9 ARG 72 HA -0.01 0.54 1.02 -0.75 4.34 5.13 1p89A9 ARG 72 HB2 -0.01 0.10 -0.02 -0.04 1.90 1.93 1p89A9 ARG 72 HB3 -0.01 -0.09 -0.13 -0.04 1.80 1.53 1p89A9 ARG 72 HG2 0.00 0.02 -0.01 -0.04 1.67 1.65 1p89A9 ARG 72 HG3 0.01 -0.20 0.16 -0.04 1.67 1.60 1p89A9 ARG 72 HD2 0.02 0.06 -0.20 -0.04 3.22 3.06 1p89A9 ARG 72 HD3 0.02 0.09 -0.48 -0.04 3.22 2.81 1p89A9 CYS 73 H 0.02 0.71 0.30 -0.55 8.50 8.99 1p89A9 CYS 73 HA 0.06 0.61 1.14 -0.75 4.58 5.64 1p89A9 CYS 73 HB2 0.01 -0.09 -0.12 -0.04 2.97 2.73 1p89A9 CYS 73 HB3 0.05 0.04 -0.14 -0.04 2.97 2.88 1p89A9 GLU 74 H 0.10 0.30 0.26 -0.55 8.60 8.71 1p89A9 GLU 74 HA 0.07 0.38 1.05 -0.75 4.29 5.04 1p89A9 GLU 74 HB2 0.06 -0.03 0.17 -0.04 2.09 2.25 1p89A9 GLU 74 HB3 0.05 0.06 -0.09 -0.04 1.99 1.97 1p89A9 GLU 74 HG2 0.03 0.03 -0.16 -0.04 2.34 2.20 1p89A9 GLU 74 HG3 0.04 -0.04 -0.32 -0.04 2.34 1.98 1p89A9 ILE 75 H 0.11 0.72 0.27 -0.55 8.25 8.79 1p89A9 ILE 75 HA 0.14 0.25 1.02 -0.75 4.18 4.84 1p89A9 ILE 75 HB 0.13 0.02 0.03 -0.04 1.89 2.03 1p89A9 ILE 75 HG12 0.07 0.02 -0.06 -0.04 1.49 1.48 1p89A9 ILE 75 HG13 0.19 0.02 -0.15 -0.04 1.21 1.23 1p89A9 ILE 75 HG23 0.10 0.07 -0.52 -0.04 0.93 0.54 1p89A9 ILE 75 HD13 0.10 -0.05 -0.40 -0.04 0.88 0.49 1p89A9 ILE 76 H 0.08 0.94 0.34 -0.55 8.25 9.06 1p89A9 ILE 76 HA 0.05 -0.09 0.59 -0.75 4.18 3.98 1p89A9 ILE 76 HB 0.03 -0.07 0.27 -0.04 1.89 2.08 1p89A9 ILE 76 HG12 0.02 0.00 0.01 -0.04 1.49 1.48 1p89A9 ILE 76 HG13 0.03 -0.07 -0.02 -0.04 1.21 1.11 1p89A9 ILE 76 HG23 0.03 0.04 -0.17 -0.04 0.93 0.79 1p89A9 ILE 76 HD13 0.03 0.13 -0.03 -0.04 0.88 0.97 1p89A9 GLY 77 H 0.06 0.14 -0.46 -0.55 8.43 7.63 1p89A9 GLY 77 HA2 0.05 0.24 0.45 -0.51 4.01 4.24 1p89A9 GLY 77 HA3 0.05 0.05 0.09 -0.51 4.01 3.69 1p89A9 ASN 78 H -0.02 0.35 0.37 -0.55 8.53 8.69 1p89A9 ASN 78 HA -0.03 -0.03 0.43 -0.75 4.76 4.38 1p89A9 ASN 78 HB2 -0.05 0.18 0.21 -0.04 2.88 3.18 1p89A9 ASN 78 HB3 -0.12 -0.06 -0.04 -0.04 2.79 2.53 1p89A9 ASN 78 HD21 -0.04 0.03 0.06 -0.04 7.03 7.03 1p89A9 ASN 78 HD22 0.03 0.04 0.00 -0.04 7.74 7.76 1p89A9 GLY 79 H -0.18 0.42 -0.66 -0.55 8.43 7.46 1p89A9 GLY 79 HA2 -1.13 -0.03 -0.13 -0.51 4.01 2.21 1p89A9 GLY 79 HA3 -0.40 -0.01 0.44 -0.51 4.01 3.52 1p89A9 GLY 80 H -0.25 0.05 -0.85 -0.55 8.43 6.84 1p89A9 GLY 80 HA2 -0.18 0.20 0.74 -0.51 4.01 4.27 1p89A9 GLY 80 HA3 -0.32 -0.03 0.28 -0.51 4.01 3.43 1p89A9 PRO 81 HA -0.10 0.07 0.41 -0.51 4.44 4.32 1p89A9 PRO 81 HB2 0.09 0.05 -0.25 -0.04 2.28 2.13 1p89A9 PRO 81 HB3 -0.01 0.17 0.10 -0.04 2.02 2.23 1p89A9 PRO 81 HG2 0.23 -0.08 -0.22 -0.04 2.03 1.92 1p89A9 PRO 81 HG3 -0.00 0.12 -0.00 -0.04 2.03 2.10 1p89A9 PRO 81 HD2 -1.52 0.04 0.05 -0.04 3.68 2.21 1p89A9 PRO 81 HD3 -0.23 0.18 0.19 -0.04 3.65 3.74 1p89A9 LEU 82 H -0.02 0.12 -0.14 -0.55 8.37 7.78 1p89A9 LEU 82 HA -0.01 0.11 0.40 -0.75 4.35 4.10 1p89A9 LEU 82 HB2 0.00 -0.06 0.02 -0.04 1.64 1.56 1p89A9 LEU 82 HB3 0.02 0.01 0.00 -0.04 1.64 1.63 1p89A9 LEU 82 HG 0.00 -0.10 -0.04 -0.04 1.64 1.46 1p89A9 LEU 82 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1p89A9 LEU 82 HD23 -0.02 0.03 -0.14 -0.04 0.89 0.71 1p89A9 HIS 83 H 0.05 0.42 0.30 -0.55 8.41 8.63 1p89A9 HIS 83 HA 0.00 0.03 0.45 -0.75 4.63 4.36 1p89A9 HIS 83 HB2 0.00 0.05 0.15 -0.04 3.26 3.43 1p89A9 HIS 83 HB3 0.00 -0.05 -0.05 -0.04 3.20 3.06 1p89A9 HIS 83 HD2 -0.00 0.01 -0.45 -0.04 6.97 6.49 1p89A9 HIS 83 HE1 0.01 0.00 0.00 -0.04 7.75 7.72 1p89A9 ALA 84 H 0.05 0.20 0.08 -0.55 8.40 8.18 1p89A9 ALA 84 HA 0.03 0.23 0.78 -0.75 4.34 4.63 1p89A9 ALA 84 HB3 0.03 -0.00 -0.05 -0.04 1.41 1.35 1p89A9 GLU 85 H 0.01 0.29 0.07 -0.55 8.60 8.42 1p89A9 GLU 85 HA -0.01 -0.05 1.11 -0.75 4.29 4.58 1p89A9 GLU 85 HB2 -0.04 0.11 0.11 -0.04 2.09 2.24 1p89A9 GLU 85 HB3 -0.01 0.02 0.26 -0.04 1.99 2.22 1p89A9 GLU 85 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.30 1p89A9 GLU 85 HG3 -0.02 -0.07 0.02 -0.04 2.34 2.24 1p89A9 GLY 86 H -0.00 0.08 0.21 -0.55 8.43 8.17 1p89A9 GLY 86 HA2 0.00 0.08 0.39 -0.51 4.01 3.97 1p89A9 GLY 86 HA3 0.00 0.10 0.35 -0.51 4.01 3.95 1p89A9 ALA 87 H -0.00 -0.05 0.31 -0.55 8.40 8.10 1p89A9 ALA 87 HA 0.00 0.00 0.15 -0.75 4.34 3.73 1p89A9 ALA 87 HB3 0.00 -0.01 -0.00 -0.04 1.41 1.36 1p89A9 LEU 88 H 0.01 0.40 0.09 -0.55 8.37 8.32 1p89A9 LEU 88 HA 0.02 0.11 0.51 -0.75 4.35 4.23 1p89A9 LEU 88 HB2 0.02 0.08 -0.07 -0.04 1.64 1.62 1p89A9 LEU 88 HB3 0.02 0.02 0.06 -0.04 1.64 1.69 1p89A9 LEU 88 HG 0.02 -0.12 -0.46 -0.04 1.64 1.04 1p89A9 LEU 88 HD13 0.03 0.03 -0.15 -0.04 0.93 0.80 1p89A9 LEU 88 HD23 0.03 0.03 -0.29 -0.04 0.89 0.62 1p89A9 GLU 89 H 0.02 0.21 0.22 -0.55 8.60 8.50 1p89A9 GLU 89 HA 0.02 0.13 1.17 -0.75 4.29 4.85 1p89A9 GLU 89 HB2 0.02 -0.05 0.06 -0.04 2.09 2.08 1p89A9 GLU 89 HB3 0.03 -0.04 0.17 -0.04 1.99 2.10 1p89A9 GLU 89 HG2 0.06 -0.05 -0.41 -0.04 2.34 1.90 1p89A9 GLU 89 HG3 0.03 0.11 -0.10 -0.04 2.34 2.34 1p89A9 LEU 90 H 0.02 0.38 0.17 -0.55 8.37 8.39 1p89A9 LEU 90 HA 0.06 0.22 0.93 -0.75 4.35 4.81 1p89A9 LEU 90 HB2 -0.01 -0.05 -0.01 -0.04 1.64 1.54 1p89A9 LEU 90 HB3 0.01 -0.06 -0.05 -0.04 1.64 1.49 1p89A9 LEU 90 HG 0.02 0.02 -0.29 -0.04 1.64 1.34 1p89A9 LEU 90 HD13 0.02 0.06 -0.02 -0.04 0.93 0.95 1p89A9 LEU 90 HD23 0.05 0.05 -0.05 -0.04 0.89 0.90 1p89A9 PHE 91 H 0.10 0.25 0.08 -0.55 8.34 8.22 1p89A9 PHE 91 HA -0.12 0.42 0.96 -0.75 4.62 5.13 1p89A9 PHE 91 HB2 -0.05 0.11 -0.10 -0.04 3.15 3.07 1p89A9 PHE 91 HB3 -0.08 0.01 0.15 -0.04 3.06 3.10 1p89A9 PHE 91 HD2 -0.12 0.07 -0.17 -0.04 7.28 7.01 1p89A9 PHE 91 HE2 0.03 0.06 -0.10 -0.04 7.38 7.33 1p89A9 PHE 91 HZ -0.00 -0.05 -0.26 -0.04 7.32 6.97 1p89A9 LEU 92 H -0.47 0.88 0.37 -0.55 8.37 8.61 1p89A9 LEU 92 HA -0.46 0.18 0.64 -0.75 4.35 3.96 1p89A9 LEU 92 HB2 -0.25 0.11 0.11 -0.04 1.64 1.56 1p89A9 LEU 92 HB3 -0.16 -0.30 0.19 -0.04 1.64 1.33 1p89A9 LEU 92 HG -0.10 -0.12 -0.01 -0.04 1.64 1.37 1p89A9 LEU 92 HD13 -0.06 0.01 -0.27 -0.04 0.93 0.57 1p89A9 LEU 92 HD23 -0.12 0.08 -0.11 -0.04 0.89 0.70 1p89A9 GLY 93 H -1.40 0.17 -0.32 -0.55 8.43 6.34 1p89A9 GLY 93 HA2 -0.63 0.04 0.31 -0.51 4.01 3.22 1p89A9 GLY 93 HA3 0.15 0.11 0.31 -0.51 4.01 4.07 1p89A9 ASN 94 H 0.11 0.21 0.13 -0.55 8.53 8.43 1p89A9 ASN 94 HA -0.05 0.09 0.66 -0.75 4.76 4.71 1p89A9 ASN 94 HB2 0.04 -0.02 0.18 -0.04 2.88 3.04 1p89A9 ASN 94 HB3 0.02 0.08 0.26 -0.04 2.79 3.11 1p89A9 ASN 94 HD21 -0.00 0.05 0.07 -0.04 7.03 7.10 1p89A9 ASN 94 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.72 1p89A9 ALA 95 H -0.04 0.50 -0.51 -0.55 8.40 7.81 1p89A9 ALA 95 HA 0.02 0.15 0.81 -0.75 4.34 4.57 1p89A9 ALA 95 HB3 0.03 0.05 0.24 -0.04 1.41 1.69 1p89A9 GLY 96 H -0.05 0.18 0.18 -0.55 8.43 8.19 1p89A9 GLY 96 HA2 -0.03 0.06 0.39 -0.51 4.01 3.92 1p89A9 GLY 96 HA3 -0.01 0.27 0.48 -0.51 4.01 4.24 1p89A9 THR 97 H -0.00 0.04 -0.82 -0.55 8.28 6.95 1p89A9 THR 97 HA 0.00 0.19 0.73 -0.75 4.39 4.55 1p89A9 THR 97 HB 0.00 -0.02 -0.06 -0.04 4.32 4.21 1p89A9 THR 97 HG23 0.00 0.01 0.05 -0.04 1.22 1.24 1p89A9 ALA 98 H -0.02 -0.20 -0.04 -0.55 8.40 7.60 1p89A9 ALA 98 HA -0.02 0.27 0.83 -0.75 4.34 4.67 1p89A9 ALA 98 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1p89A9 MET 99 H -0.04 -0.23 0.00 -0.55 8.47 7.65 1p89A9 MET 99 HA -0.07 0.18 0.43 -0.75 4.52 4.30 1p89A9 MET 99 HB2 -0.11 -0.07 0.14 -0.04 2.15 2.07 1p89A9 MET 99 HB3 -0.08 -0.04 0.12 -0.04 2.03 1.99 1p89A9 MET 99 HG2 -0.09 0.10 -0.22 -0.04 2.63 2.37 1p89A9 MET 99 HG3 -0.09 0.05 0.01 -0.04 2.56 2.48 1p89A9 MET 99 HE3 -0.19 0.01 -0.22 -0.04 2.10 1.66 1p89A9 ARG 100 H -0.07 0.03 -0.19 -0.55 8.46 7.68 1p89A9 ARG 100 HA -0.18 0.09 0.31 -0.75 4.34 3.80 1p89A9 ARG 100 HB2 -0.05 -0.02 0.00 -0.04 1.90 1.79 1p89A9 ARG 100 HB3 -0.17 0.27 -0.26 -0.04 1.80 1.59 1p89A9 ARG 100 HG2 -0.21 0.02 -0.11 -0.04 1.67 1.32 1p89A9 ARG 100 HG3 -0.41 -0.01 -0.04 -0.04 1.67 1.17 1p89A9 ARG 100 HD2 -0.04 -0.11 0.07 -0.04 3.22 3.10 1p89A9 ARG 100 HD3 0.05 0.09 0.03 -0.04 3.22 3.35 1p89A9 PRO 101 HA -0.08 0.04 0.35 -0.51 4.44 4.25 1p89A9 PRO 101 HB2 -0.04 0.06 -0.08 -0.04 2.28 2.18 1p89A9 PRO 101 HB3 -0.04 0.07 -0.12 -0.04 2.02 1.89 1p89A9 PRO 101 HG2 -0.02 0.25 -0.04 -0.04 2.03 2.18 1p89A9 PRO 101 HG3 -0.02 -0.01 -0.06 -0.04 2.03 1.89 1p89A9 PRO 101 HD2 -0.04 -0.17 -0.78 -0.04 3.68 2.65 1p89A9 PRO 101 HD3 -0.04 0.06 -0.15 -0.04 3.65 3.47 1p89A9 LEU 102 H -0.05 0.42 -0.26 -0.55 8.37 7.93 1p89A9 LEU 102 HA -0.04 0.04 0.37 -0.75 4.35 3.97 1p89A9 LEU 102 HB2 -0.03 -0.00 0.15 -0.04 1.64 1.71 1p89A9 LEU 102 HB3 -0.04 -0.01 0.11 -0.04 1.64 1.66 1p89A9 LEU 102 HG -0.01 -0.05 -0.05 -0.04 1.64 1.50 1p89A9 LEU 102 HD13 -0.02 0.02 -0.28 -0.04 0.93 0.61 1p89A9 LEU 102 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.80 1p89A9 ALA 103 H -0.07 0.51 -0.29 -0.55 8.40 8.00 1p89A9 ALA 103 HA -0.05 0.04 0.37 -0.75 4.34 3.94 1p89A9 ALA 103 HB3 -0.08 0.04 0.09 -0.04 1.41 1.42 1p89A9 ALA 104 H -0.11 0.40 -0.23 -0.55 8.40 7.92 1p89A9 ALA 104 HA -0.15 0.01 0.36 -0.75 4.34 3.81 1p89A9 ALA 104 HB3 -0.18 0.07 -0.06 -0.04 1.41 1.20 1p89A9 ALA 105 H -0.09 0.63 -0.13 -0.55 8.40 8.27 1p89A9 ALA 105 HA -0.09 0.06 0.34 -0.75 4.34 3.90 1p89A9 ALA 105 HB3 -0.04 0.02 0.04 -0.04 1.41 1.38 1p89A9 LEU 106 H -0.04 0.43 -0.30 -0.55 8.37 7.92 1p89A9 LEU 106 HA 0.04 0.17 0.44 -0.75 4.35 4.24 1p89A9 LEU 106 HB2 -0.01 -0.00 0.00 -0.04 1.64 1.59 1p89A9 LEU 106 HB3 0.02 0.04 0.10 -0.04 1.64 1.76 1p89A9 LEU 106 HG -0.02 0.24 0.16 -0.04 1.64 1.99 1p89A9 LEU 106 HD13 -0.01 -0.06 -0.09 -0.04 0.93 0.73 1p89A9 LEU 106 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 1p89A9 CYS 107 H -0.05 0.24 -0.56 -0.55 8.50 7.58 1p89A9 CYS 107 HA 0.02 -0.15 0.38 -0.75 4.58 4.08 1p89A9 CYS 107 HB2 -0.14 0.38 0.10 -0.04 2.97 3.27 1p89A9 CYS 107 HB3 0.07 -0.13 0.01 -0.04 2.97 2.88 1p89A9 LEU 108 H 0.03 0.23 -0.91 -0.55 8.37 7.18 1p89A9 LEU 108 HA 0.19 0.12 0.60 -0.75 4.35 4.51 1p89A9 LEU 108 HB2 0.07 0.05 0.02 -0.04 1.64 1.75 1p89A9 LEU 108 HB3 0.12 0.01 0.07 -0.04 1.64 1.79 1p89A9 LEU 108 HG -0.02 -0.13 -0.13 -0.04 1.64 1.32 1p89A9 LEU 108 HD13 -0.04 0.08 0.09 -0.04 0.93 1.02 1p89A9 LEU 108 HD23 0.25 0.13 -0.14 -0.04 0.89 1.08 1p89A9 GLY 109 H 0.13 0.26 0.14 -0.55 8.43 8.41 1p89A9 GLY 109 HA2 0.06 0.06 0.38 -0.51 4.01 4.01 1p89A9 GLY 109 HA3 0.08 0.02 0.38 -0.51 4.01 3.98 1p89A9 SER 110 H -0.22 0.14 0.09 -0.55 8.46 7.92 1p89A9 SER 110 HA -0.03 0.14 0.33 -0.75 4.49 4.18 1p89A9 SER 110 HB2 -0.06 -0.06 0.02 -0.04 3.95 3.81 1p89A9 SER 110 HB3 -0.04 0.16 0.10 -0.04 3.93 4.11 1p89A9 ASN 111 H -0.02 0.24 -0.25 -0.55 8.53 7.96 1p89A9 ASN 111 HA -0.04 0.09 0.80 -0.75 4.76 4.86 1p89A9 ASN 111 HB2 0.01 0.23 0.13 -0.04 2.88 3.20 1p89A9 ASN 111 HB3 -0.01 -0.20 -0.05 -0.04 2.79 2.49 1p89A9 ASN 111 HD21 0.08 0.19 0.28 -0.04 7.03 7.54 1p89A9 ASN 111 HD22 0.14 -0.21 -0.04 -0.04 7.74 7.59 1p89A9 ASP 112 H -0.01 0.15 0.40 -0.55 8.40 8.38 1p89A9 ASP 112 HA -0.01 0.68 1.11 -0.75 4.63 5.66 1p89A9 ASP 112 HB2 -0.01 -0.38 0.36 -0.04 2.71 2.65 1p89A9 ASP 112 HB3 -0.01 0.02 0.13 -0.04 2.70 2.80 1p89A9 ILE 113 H -0.01 0.56 0.34 -0.55 8.25 8.60 1p89A9 ILE 113 HA 0.00 0.29 0.91 -0.75 4.18 4.63 1p89A9 ILE 113 HB -0.00 -0.09 0.05 -0.04 1.89 1.80 1p89A9 ILE 113 HG12 0.01 -0.02 -0.13 -0.04 1.49 1.32 1p89A9 ILE 113 HG13 0.01 0.04 -0.14 -0.04 1.21 1.08 1p89A9 ILE 113 HG23 0.00 -0.05 -0.13 -0.04 0.93 0.71 1p89A9 ILE 113 HD13 0.01 0.07 -0.41 -0.04 0.88 0.50 1p89A9 VAL 114 H 0.01 0.65 0.12 -0.55 8.24 8.47 1p89A9 VAL 114 HA -0.00 0.28 1.11 -0.75 4.13 4.76 1p89A9 VAL 114 HB 0.02 -0.04 0.08 -0.04 2.12 2.13 1p89A9 VAL 114 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 1p89A9 VAL 114 HG23 0.01 -0.02 -0.22 -0.04 0.95 0.68 1p89A9 LEU 115 H -0.01 1.04 0.48 -0.55 8.37 9.34 1p89A9 LEU 115 HA -0.02 0.04 0.75 -0.75 4.35 4.36 1p89A9 LEU 115 HB2 -0.02 0.04 0.36 -0.04 1.64 1.98 1p89A9 LEU 115 HB3 -0.06 -0.11 0.16 -0.04 1.64 1.59 1p89A9 LEU 115 HG -0.03 0.12 0.08 -0.04 1.64 1.77 1p89A9 LEU 115 HD13 -0.06 -0.04 0.04 -0.04 0.93 0.83 1p89A9 LEU 115 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.71 1p89A9 THR 116 H -0.09 0.26 0.35 -0.55 8.28 8.25 1p89A9 THR 116 HA -0.07 -0.00 0.33 -0.75 4.39 3.90 1p89A9 THR 116 HB 0.11 0.02 -0.07 -0.04 4.32 4.34 1p89A9 THR 116 HG23 0.09 -0.05 0.03 -0.04 1.22 1.24 1p89A9 GLY 117 H -0.22 0.27 0.09 -0.55 8.43 8.03 1p89A9 GLY 117 HA2 -1.41 -0.14 0.78 -0.51 4.01 2.72 1p89A9 GLY 117 HA3 -0.48 0.09 0.31 -0.51 4.01 3.42 1p89A9 GLU 118 H -0.38 0.13 -0.03 -0.55 8.60 7.78 1p89A9 GLU 118 HA 0.26 0.25 0.44 -0.75 4.29 4.48 1p89A9 GLU 118 HB2 -0.03 -0.08 -0.16 -0.04 2.09 1.78 1p89A9 GLU 118 HB3 0.06 0.11 0.15 -0.04 1.99 2.26 1p89A9 GLU 118 HG2 0.45 0.11 0.03 -0.04 2.34 2.88 1p89A9 GLU 118 HG3 0.14 -0.39 0.14 -0.04 2.34 2.19 1p89A9 PRO 119 HA -0.02 0.17 0.37 -0.51 4.44 4.45 1p89A9 PRO 119 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.25 1p89A9 PRO 119 HB3 -0.00 0.10 0.10 -0.04 2.02 2.18 1p89A9 PRO 119 HG2 0.03 0.07 0.08 -0.04 2.03 2.17 1p89A9 PRO 119 HG3 0.04 0.11 0.09 -0.04 2.03 2.23 1p89A9 PRO 119 HD2 0.04 0.05 0.19 -0.04 3.68 3.93 1p89A9 PRO 119 HD3 0.12 0.15 0.22 -0.04 3.65 4.10 1p89A9 ARG 120 H -0.03 0.01 -0.32 -0.55 8.46 7.57 1p89A9 ARG 120 HA -0.07 0.26 0.63 -0.75 4.34 4.40 1p89A9 ARG 120 HB2 -0.03 0.06 0.02 -0.04 1.90 1.91 1p89A9 ARG 120 HB3 -0.03 -0.09 0.04 -0.04 1.80 1.67 1p89A9 ARG 120 HG2 -0.03 0.03 -0.05 -0.04 1.67 1.58 1p89A9 ARG 120 HG3 -0.05 -0.01 -0.32 -0.04 1.67 1.25 1p89A9 ARG 120 HD2 -0.07 -0.02 0.08 -0.04 3.22 3.17 1p89A9 ARG 120 HD3 -0.04 0.03 0.01 -0.04 3.22 3.18 1p89A9 MET 121 H -0.09 -0.04 -0.26 -0.55 8.47 7.53 1p89A9 MET 121 HA -0.10 0.09 0.31 -0.75 4.52 4.06 1p89A9 MET 121 HB2 -0.15 -0.01 0.10 -0.04 2.15 2.06 1p89A9 MET 121 HB3 -0.21 -0.01 -0.05 -0.04 2.03 1.72 1p89A9 MET 121 HG2 -0.21 -0.00 0.02 -0.04 2.63 2.40 1p89A9 MET 121 HG3 -0.14 0.04 0.03 -0.04 2.56 2.46 1p89A9 MET 121 HE3 -0.05 0.02 0.04 -0.04 2.10 2.07 1p89A9 LYS 122 H -0.16 0.15 -0.95 -0.55 8.42 6.90 1p89A9 LYS 122 HA -0.26 0.02 0.40 -0.75 4.32 3.73 1p89A9 LYS 122 HB2 -0.18 0.22 -0.04 -0.04 1.87 1.83 1p89A9 LYS 122 HB3 -0.22 -0.01 0.07 -0.04 1.79 1.58 1p89A9 LYS 122 HG2 -0.10 -0.11 -0.06 -0.04 1.46 1.15 1p89A9 LYS 122 HG3 -0.09 0.26 -0.11 -0.04 1.46 1.48 1p89A9 LYS 122 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 1p89A9 LYS 122 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1p89A9 LYS 122 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 1p89A9 LYS 122 HE3 0.01 0.11 -0.16 -0.04 2.99 2.91 1p89A9 GLU 123 H -0.30 0.45 -0.63 -0.55 8.60 7.58 1p89A9 GLU 123 HA -1.37 0.22 0.84 -0.75 4.29 3.22 1p89A9 GLU 123 HB2 -0.09 -0.04 0.18 -0.04 2.09 2.11 1p89A9 GLU 123 HB3 -0.26 0.00 -0.08 -0.04 1.99 1.62 1p89A9 GLU 123 HG2 -0.13 0.02 0.11 -0.04 2.34 2.29 1p89A9 GLU 123 HG3 -0.10 0.02 -0.11 -0.04 2.34 2.11 1p89A9 ARG 124 H -0.19 0.30 -0.27 -0.55 8.46 7.75 1p89A9 ARG 124 HA 0.04 0.17 0.82 -0.75 4.34 4.62 1p89A9 ARG 124 HB2 -0.02 0.05 0.17 -0.04 1.90 2.06 1p89A9 ARG 124 HB3 0.03 -0.02 0.03 -0.04 1.80 1.80 1p89A9 ARG 124 HG2 -0.07 0.09 -0.14 -0.04 1.67 1.50 1p89A9 ARG 124 HG3 -0.04 -0.15 -0.06 -0.04 1.67 1.38 1p89A9 ARG 124 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.08 1p89A9 ARG 124 HD3 -0.00 0.13 -0.08 -0.04 3.22 3.23 1p89A9 PRO 125 HA 0.05 0.52 0.46 -0.51 4.44 4.96 1p89A9 PRO 125 HB2 0.00 -0.13 0.04 -0.04 2.28 2.16 1p89A9 PRO 125 HB3 -0.00 0.06 0.14 -0.04 2.02 2.18 1p89A9 PRO 125 HG2 0.09 -0.06 0.12 -0.04 2.03 2.13 1p89A9 PRO 125 HG3 0.08 0.04 0.10 -0.04 2.03 2.22 1p89A9 PRO 125 HD2 0.10 0.11 0.39 -0.04 3.68 4.24 1p89A9 PRO 125 HD3 0.27 0.20 -0.05 -0.04 3.65 4.03 1p89A9 ILE 126 H -0.04 0.19 0.02 -0.55 8.25 7.87 1p89A9 ILE 126 HA -0.15 0.18 0.78 -0.75 4.18 4.23 1p89A9 ILE 126 HB -0.10 0.19 -0.17 -0.04 1.89 1.77 1p89A9 ILE 126 HG12 -0.31 -0.23 0.21 -0.04 1.49 1.12 1p89A9 ILE 126 HG13 -0.72 -0.01 0.06 -0.04 1.21 0.51 1p89A9 ILE 126 HG23 -0.01 0.01 -0.18 -0.04 0.93 0.71 1p89A9 ILE 126 HD13 -0.18 0.03 -0.07 -0.04 0.88 0.62 1p89A9 GLY 127 H -0.16 0.21 -0.03 -0.55 8.43 7.90 1p89A9 GLY 127 HA2 0.03 0.15 0.50 -0.51 4.01 4.18 1p89A9 GLY 127 HA3 -0.06 0.14 0.32 -0.51 4.01 3.90 1p89A9 HIS 128 H -0.51 0.16 -0.03 -0.55 8.41 7.49 1p89A9 HIS 128 HA 0.15 0.13 0.37 -0.75 4.63 4.52 1p89A9 HIS 128 HB2 0.38 0.15 -0.01 -0.04 3.26 3.74 1p89A9 HIS 128 HB3 0.11 -0.11 0.19 -0.04 3.20 3.34 1p89A9 HIS 128 HD2 0.06 0.04 0.00 -0.04 6.97 7.03 1p89A9 HIS 128 HE1 -0.13 0.05 -0.09 -0.04 7.75 7.53 1p89A9 LEU 129 H -0.02 -0.00 -0.87 -0.55 8.37 6.93 1p89A9 LEU 129 HA 0.02 0.14 0.63 -0.75 4.35 4.38 1p89A9 LEU 129 HB2 -1.50 -0.05 0.02 -0.04 1.64 0.07 1p89A9 LEU 129 HB3 -0.80 0.06 0.10 -0.04 1.64 0.96 1p89A9 LEU 129 HG -0.25 0.05 -0.22 -0.04 1.64 1.17 1p89A9 LEU 129 HD13 -0.14 -0.00 0.09 -0.04 0.93 0.84 1p89A9 LEU 129 HD23 -0.38 0.12 -0.03 -0.04 0.89 0.56 1p89A9 VAL 130 H -0.16 0.57 0.14 -0.55 8.24 8.24 1p89A9 VAL 130 HA -0.06 0.03 0.33 -0.75 4.13 3.67 1p89A9 VAL 130 HB 0.07 -0.02 0.10 -0.04 2.12 2.24 1p89A9 VAL 130 HG13 -0.09 0.01 -0.03 -0.04 0.97 0.82 1p89A9 VAL 130 HG23 -0.02 -0.04 0.07 -0.04 0.95 0.92 1p89A9 ASP 131 H 0.05 0.45 -0.59 -0.55 8.40 7.75 1p89A9 ASP 131 HA 0.05 0.08 0.47 -0.75 4.63 4.47 1p89A9 ASP 131 HB2 0.10 0.14 0.01 -0.04 2.71 2.91 1p89A9 ASP 131 HB3 0.11 0.00 0.00 -0.04 2.70 2.78 1p89A9 ALA 132 H 0.09 0.31 -0.14 -0.55 8.40 8.11 1p89A9 ALA 132 HA 0.10 0.04 0.42 -0.75 4.34 4.15 1p89A9 ALA 132 HB3 0.10 0.04 0.06 -0.04 1.41 1.57 1p89A9 LEU 133 H 0.06 0.50 -0.10 -0.55 8.37 8.28 1p89A9 LEU 133 HA 0.49 0.07 0.34 -0.75 4.35 4.50 1p89A9 LEU 133 HB2 0.04 0.05 -0.13 -0.04 1.64 1.57 1p89A9 LEU 133 HB3 -0.21 0.04 -0.00 -0.04 1.64 1.43 1p89A9 LEU 133 HG -0.03 0.32 0.04 -0.04 1.64 1.93 1p89A9 LEU 133 HD13 -0.09 -0.00 -0.15 -0.04 0.93 0.65 1p89A9 LEU 133 HD23 -0.17 -0.01 -0.08 -0.04 0.89 0.59 1p89A9 ARG 134 H 0.08 0.31 -0.41 -0.55 8.46 7.88 1p89A9 ARG 134 HA 0.06 0.17 0.42 -0.75 4.34 4.23 1p89A9 ARG 134 HB2 0.03 0.17 0.26 -0.04 1.90 2.31 1p89A9 ARG 134 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.74 1p89A9 ARG 134 HG2 -0.01 0.12 0.02 -0.04 1.67 1.76 1p89A9 ARG 134 HG3 -0.04 0.01 0.04 -0.04 1.67 1.64 1p89A9 ARG 134 HD2 -0.03 -0.07 -0.00 -0.04 3.22 3.08 1p89A9 ARG 134 HD3 -0.03 0.07 0.06 -0.04 3.22 3.27 1p89A9 LEU 135 H 0.08 0.31 -0.40 -0.55 8.37 7.82 1p89A9 LEU 135 HA 0.01 0.04 0.46 -0.75 4.35 4.11 1p89A9 LEU 135 HB2 0.06 0.10 0.13 -0.04 1.64 1.89 1p89A9 LEU 135 HB3 0.02 0.00 0.08 -0.04 1.64 1.70 1p89A9 LEU 135 HG 0.05 0.14 0.10 -0.04 1.64 1.88 1p89A9 LEU 135 HD13 0.07 -0.11 -0.01 -0.04 0.93 0.83 1p89A9 LEU 135 HD23 0.03 -0.03 0.04 -0.04 0.89 0.88 1p89A9 GLY 136 H 0.09 0.27 -0.36 -0.55 8.43 7.88 1p89A9 GLY 136 HA2 -0.26 0.34 0.44 -0.51 4.01 4.03 1p89A9 GLY 136 HA3 -0.74 -0.09 0.28 -0.51 4.01 2.95 1p89A9 GLY 137 H -0.05 0.21 -0.40 -0.55 8.43 7.63 1p89A9 GLY 137 HA2 -0.06 0.03 0.25 -0.51 4.01 3.72 1p89A9 GLY 137 HA3 -0.13 0.17 0.98 -0.51 4.01 4.52 1p89A9 ALA 138 H 0.12 0.23 0.07 -0.55 8.40 8.27 1p89A9 ALA 138 HA 0.11 0.18 0.10 -0.75 4.34 3.98 1p89A9 ALA 138 HB3 0.20 -0.07 -0.26 -0.04 1.41 1.23 1p89A9 LYS 139 H 0.02 0.29 0.05 -0.55 8.42 8.23 1p89A9 LYS 139 HA -0.02 0.17 0.96 -0.75 4.32 4.68 1p89A9 LYS 139 HB2 -0.01 0.09 0.14 -0.04 1.87 2.05 1p89A9 LYS 139 HB3 -0.02 -0.07 0.08 -0.04 1.79 1.73 1p89A9 LYS 139 HG2 -0.00 0.20 -0.18 -0.04 1.46 1.43 1p89A9 LYS 139 HG3 -0.01 -0.03 0.00 -0.04 1.46 1.38 1p89A9 LYS 139 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.67 1p89A9 LYS 139 HD3 -0.02 0.02 -0.07 -0.04 1.68 1.58 1p89A9 LYS 139 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1p89A9 LYS 139 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.93 1p89A9 ILE 140 H -0.06 0.21 0.01 -0.55 8.25 7.86 1p89A9 ILE 140 HA -0.07 0.47 1.07 -0.75 4.18 4.89 1p89A9 ILE 140 HB -0.15 -0.00 -0.03 -0.04 1.89 1.66 1p89A9 ILE 140 HG12 -0.04 0.01 -0.21 -0.04 1.49 1.21 1p89A9 ILE 140 HG13 -0.04 -0.01 -0.25 -0.04 1.21 0.87 1p89A9 ILE 140 HG23 -0.11 0.06 -0.08 -0.04 0.93 0.77 1p89A9 ILE 140 HD13 -0.06 0.00 -0.09 -0.04 0.88 0.69 1p89A9 THR 141 H -0.16 0.09 0.21 -0.55 8.28 7.86 1p89A9 THR 141 HA -0.35 0.16 0.62 -0.75 4.39 4.06 1p89A9 THR 141 HB -0.09 0.17 -0.27 -0.04 4.32 4.09 1p89A9 THR 141 HG23 -0.03 -0.10 -0.17 -0.04 1.22 0.87 1p89A9 TYR 142 H -0.06 0.26 0.05 -0.55 8.29 7.98 1p89A9 TYR 142 HA -0.01 0.44 1.00 -0.75 4.56 5.24 1p89A9 TYR 142 HB2 -0.02 0.01 0.00 -0.04 3.06 3.01 1p89A9 TYR 142 HB3 -0.02 -0.00 -0.33 -0.04 2.98 2.59 1p89A9 TYR 142 HD2 -0.03 0.19 0.08 -0.04 7.15 7.35 1p89A9 TYR 142 HE2 -0.04 0.06 -0.00 -0.04 6.85 6.82 1p89A9 LEU 143 H 0.11 0.40 -0.07 -0.55 8.37 8.28 1p89A9 LEU 143 HA 0.05 0.16 0.52 -0.75 4.35 4.32 1p89A9 LEU 143 HB2 0.05 -0.04 -0.04 -0.04 1.64 1.57 1p89A9 LEU 143 HB3 0.03 0.04 0.04 -0.04 1.64 1.72 1p89A9 LEU 143 HG 0.02 0.05 -0.12 -0.04 1.64 1.55 1p89A9 LEU 143 HD13 0.01 0.03 -0.13 -0.04 0.93 0.79 1p89A9 LEU 143 HD23 0.03 -0.01 -0.48 -0.04 0.89 0.39 1p89A9 GLU 144 H 0.10 0.05 -0.22 -0.55 8.60 7.98 1p89A9 GLU 144 HA 0.05 0.23 0.85 -0.75 4.29 4.66 1p89A9 GLU 144 HB2 0.04 0.07 -0.00 -0.04 2.09 2.16 1p89A9 GLU 144 HB3 0.06 -0.08 0.04 -0.04 1.99 1.98 1p89A9 GLU 144 HG2 0.06 -0.02 -0.00 -0.04 2.34 2.33 1p89A9 GLU 144 HG3 0.11 0.03 -0.12 -0.04 2.34 2.32 1p89A9 GLN 145 H 0.08 0.13 0.12 -0.55 8.47 8.25 1p89A9 GLN 145 HA -0.05 0.21 0.85 -0.75 4.36 4.62 1p89A9 GLN 145 HB2 0.31 -0.04 -0.02 -0.04 2.15 2.36 1p89A9 GLN 145 HB3 -0.18 0.12 -0.13 -0.04 2.02 1.79 1p89A9 GLN 145 HG2 0.02 0.13 0.00 -0.04 2.40 2.52 1p89A9 GLN 145 HG3 0.14 -0.01 -0.11 -0.04 2.39 2.36 1p89A9 GLN 145 HE21 -0.17 -0.14 0.10 -0.04 6.97 6.72 1p89A9 GLN 145 HE22 -0.13 -0.01 0.02 -0.04 7.69 7.53 1p89A9 GLU 146 H -0.28 0.16 0.08 -0.55 8.60 8.02 1p89A9 GLU 146 HA -1.71 0.04 0.45 -0.75 4.29 2.32 1p89A9 GLU 146 HB2 -0.31 0.01 0.11 -0.04 2.09 1.86 1p89A9 GLU 146 HB3 -0.40 -0.00 -0.02 -0.04 1.99 1.53 1p89A9 GLU 146 HG2 0.04 0.03 -0.02 -0.04 2.34 2.35 1p89A9 GLU 146 HG3 -0.10 0.02 0.04 -0.04 2.34 2.26 1p89A9 ASN 147 H -1.85 0.18 0.14 -0.55 8.53 6.46 1p89A9 ASN 147 HA -0.20 0.01 0.21 -0.75 4.76 4.02 1p89A9 ASN 147 HB2 -0.39 0.38 0.08 -0.04 2.88 2.91 1p89A9 ASN 147 HB3 -0.18 -0.33 0.27 -0.04 2.79 2.51 1p89A9 ASN 147 HD21 -0.11 0.02 0.02 -0.04 7.03 6.91 1p89A9 ASN 147 HD22 -0.04 0.06 -0.02 -0.04 7.74 7.70 1p89A9 TYR 148 H -0.14 0.21 -0.03 -0.55 8.29 7.78 1p89A9 TYR 148 HA -0.08 0.19 0.41 -0.75 4.56 4.32 1p89A9 TYR 148 HB2 -0.12 0.07 -0.23 -0.04 3.06 2.73 1p89A9 TYR 148 HB3 -0.07 -0.02 0.05 -0.04 2.98 2.91 1p89A9 TYR 148 HD2 -0.07 -0.06 -0.10 -0.04 7.15 6.88 1p89A9 TYR 148 HE2 -0.05 -0.06 -0.12 -0.04 6.85 6.59 1p89A9 PRO 149 HA -0.04 -0.00 0.25 -0.51 4.44 4.14 1p89A9 PRO 149 HB2 -0.10 -0.11 -0.22 -0.04 2.28 1.80 1p89A9 PRO 149 HB3 -0.13 -0.06 -0.13 -0.04 2.02 1.66 1p89A9 PRO 149 HG2 -0.08 0.05 -0.02 -0.04 2.03 1.94 1p89A9 PRO 149 HG3 -0.15 -0.11 -0.73 -0.04 2.03 1.00 1p89A9 PRO 149 HD2 -0.06 0.15 0.18 -0.04 3.68 3.90 1p89A9 PRO 149 HD3 -0.09 0.48 0.26 -0.04 3.65 4.25 1p89A9 PRO 150 HA 0.03 0.49 0.47 -0.51 4.44 4.92 1p89A9 PRO 150 HB2 0.08 -0.29 0.17 -0.04 2.28 2.21 1p89A9 PRO 150 HB3 0.05 0.12 0.06 -0.04 2.02 2.21 1p89A9 PRO 150 HG2 0.11 0.14 0.12 -0.04 2.03 2.36 1p89A9 PRO 150 HG3 0.09 -0.02 0.12 -0.04 2.03 2.17 1p89A9 PRO 150 HD2 0.11 -0.01 -0.24 -0.04 3.68 3.50 1p89A9 PRO 150 HD3 0.02 0.10 0.06 -0.04 3.65 3.79 1p89A9 LEU 151 H 0.02 0.40 0.47 -0.55 8.37 8.72 1p89A9 LEU 151 HA 0.04 0.30 0.99 -0.75 4.35 4.94 1p89A9 LEU 151 HB2 -0.01 -0.06 0.20 -0.04 1.64 1.73 1p89A9 LEU 151 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.57 1p89A9 LEU 151 HG 0.07 0.11 -0.41 -0.04 1.64 1.37 1p89A9 LEU 151 HD13 -0.00 -0.05 -0.03 -0.04 0.93 0.80 1p89A9 LEU 151 HD23 0.27 0.07 0.12 -0.04 0.89 1.30 1p89A9 ARG 152 H -0.04 0.12 0.04 -0.55 8.46 8.03 1p89A9 ARG 152 HA -0.01 0.44 1.25 -0.75 4.34 5.27 1p89A9 ARG 152 HB2 -0.01 0.01 -0.04 -0.04 1.90 1.82 1p89A9 ARG 152 HB3 -0.02 -0.13 0.02 -0.04 1.80 1.63 1p89A9 ARG 152 HG2 -0.03 -0.04 -0.11 -0.04 1.67 1.45 1p89A9 ARG 152 HG3 -0.02 0.18 -0.25 -0.04 1.67 1.54 1p89A9 ARG 152 HD2 -0.02 -0.06 -0.09 -0.04 3.22 3.01 1p89A9 ARG 152 HD3 -0.02 0.04 -0.11 -0.04 3.22 3.10 1p89A9 LEU 153 H -0.02 0.92 0.51 -0.55 8.37 9.23 1p89A9 LEU 153 HA -0.04 0.17 0.91 -0.75 4.35 4.64 1p89A9 LEU 153 HB2 -0.01 0.05 0.08 -0.04 1.64 1.71 1p89A9 LEU 153 HB3 -0.02 -0.06 0.09 -0.04 1.64 1.60 1p89A9 LEU 153 HG -0.03 0.08 0.05 -0.04 1.64 1.70 1p89A9 LEU 153 HD13 -0.03 -0.00 0.05 -0.04 0.93 0.91 1p89A9 LEU 153 HD23 -0.05 0.02 -0.10 -0.04 0.89 0.72 1p89A9 GLN 154 H -0.01 0.07 0.30 -0.55 8.47 8.28 1p89A9 GLN 154 HA -0.01 0.21 0.59 -0.75 4.36 4.39 1p89A9 GLN 154 HB2 -0.02 0.15 -0.02 -0.04 2.15 2.22 1p89A9 GLN 154 HB3 -0.01 0.01 0.18 -0.04 2.02 2.15 1p89A9 GLN 154 HG2 -0.02 -0.06 0.01 -0.04 2.40 2.29 1p89A9 GLN 154 HG3 -0.02 0.04 0.07 -0.04 2.39 2.45 1p89A9 GLN 154 HE21 -0.02 0.08 -0.25 -0.04 6.97 6.74 1p89A9 GLN 154 HE22 -0.02 -0.08 -0.12 -0.04 7.69 7.44 1p89A9 GLY 155 H 0.00 -0.01 0.16 -0.55 8.43 8.03 1p89A9 GLY 155 HA2 0.04 0.03 0.12 -0.51 4.01 3.69 1p89A9 GLY 155 HA3 0.01 -0.02 0.05 -0.51 4.01 3.54 1p89A9 GLY 156 H 0.05 0.14 -0.31 -0.55 8.43 7.76 1p89A9 GLY 156 HA2 0.01 0.00 0.35 -0.51 4.01 3.86 1p89A9 GLY 156 HA3 0.02 0.23 0.90 -0.51 4.01 4.65 1p89A9 PHE 157 H 0.18 0.72 0.06 -0.55 8.34 8.75 1p89A9 PHE 157 HA -0.01 -0.10 -0.02 -0.75 4.62 3.74 1p89A9 PHE 157 HB2 -0.01 -0.02 -0.30 -0.04 3.15 2.79 1p89A9 PHE 157 HB3 0.00 -0.05 -0.23 -0.04 3.06 2.75 1p89A9 PHE 157 HD2 -0.01 0.07 -0.20 -0.04 7.28 7.10 1p89A9 PHE 157 HE2 0.00 -0.03 0.01 -0.04 7.38 7.32 1p89A9 PHE 157 HZ 0.01 -0.06 -0.10 -0.04 7.32 7.13 1p89A9 THR 158 H -0.43 0.36 0.13 -0.55 8.28 7.79 1p89A9 THR 158 HA -0.09 0.09 0.93 -0.75 4.39 4.56 1p89A9 THR 158 HB -0.10 -0.14 0.04 -0.04 4.32 4.08 1p89A9 THR 158 HG23 -0.06 0.04 -0.01 -0.04 1.22 1.15 1p89A9 GLY 159 H -0.54 0.73 0.38 -0.55 8.43 8.44 1p89A9 GLY 159 HA2 -0.38 -0.08 0.23 -0.51 4.01 3.26 1p89A9 GLY 159 HA3 -0.15 0.29 0.54 -0.51 4.01 4.18 1p89A9 GLY 160 H -0.05 0.25 0.03 -0.55 8.43 8.11 1p89A9 GLY 160 HA2 -0.03 0.03 0.39 -0.51 4.01 3.89 1p89A9 GLY 160 HA3 -0.06 0.29 0.88 -0.51 4.01 4.61 1p89A9 ASN 161 H -0.01 0.12 0.16 -0.55 8.53 8.26 1p89A9 ASN 161 HA 0.03 0.09 0.64 -0.75 4.76 4.76 1p89A9 ASN 161 HB2 0.01 -0.03 0.19 -0.04 2.88 3.00 1p89A9 ASN 161 HB3 0.02 -0.01 0.05 -0.04 2.79 2.81 1p89A9 ASN 161 HD21 0.02 -0.02 -0.10 -0.04 7.03 6.90 1p89A9 ASN 161 HD22 0.02 -0.06 -0.06 -0.04 7.74 7.60 1p89A9 VAL 162 H 0.06 1.11 0.46 -0.55 8.24 9.32 1p89A9 VAL 162 HA 0.05 0.19 0.87 -0.75 4.13 4.49 1p89A9 VAL 162 HB 0.11 -0.13 -0.11 -0.04 2.12 1.95 1p89A9 VAL 162 HG13 0.10 -0.00 -0.02 -0.04 0.97 1.01 1p89A9 VAL 162 HG23 0.08 0.14 -0.39 -0.04 0.95 0.74 1p89A9 ASP 163 H 0.07 0.27 0.13 -0.55 8.40 8.32 1p89A9 ASP 163 HA 0.07 0.04 1.04 -0.75 4.63 5.03 1p89A9 ASP 163 HB2 0.05 0.02 0.12 -0.04 2.71 2.87 1p89A9 ASP 163 HB3 0.05 -0.03 -0.05 -0.04 2.70 2.63 1p89A9 VAL 164 H 0.09 0.73 0.29 -0.55 8.24 8.80 1p89A9 VAL 164 HA 0.12 0.25 1.10 -0.75 4.13 4.84 1p89A9 VAL 164 HB 0.10 -0.04 -0.06 -0.04 2.12 2.08 1p89A9 VAL 164 HG13 0.05 0.02 -0.26 -0.04 0.97 0.73 1p89A9 VAL 164 HG23 0.18 -0.02 -0.04 -0.04 0.95 1.03 1p89A9 ASP 165 H 0.14 0.20 0.16 -0.55 8.40 8.35 1p89A9 ASP 165 HA -0.07 -0.15 0.70 -0.75 4.63 4.35 1p89A9 ASP 165 HB2 -0.19 0.03 0.13 -0.04 2.71 2.63 1p89A9 ASP 165 HB3 -0.47 0.11 -0.00 -0.04 2.70 2.30 1p89A9 GLY 166 H -0.08 0.23 0.02 -0.55 8.43 8.05 1p89A9 GLY 166 HA2 -0.07 0.04 0.40 -0.51 4.01 3.88 1p89A9 GLY 166 HA3 -0.05 0.04 0.05 -0.51 4.01 3.54 1p89A9 SER 167 H -0.16 -0.00 -0.24 -0.55 8.46 7.52 1p89A9 SER 167 HA -0.13 -0.03 0.27 -0.75 4.49 3.84 1p89A9 SER 167 HB2 -0.19 -0.08 0.02 -0.04 3.95 3.66 1p89A9 SER 167 HB3 -0.15 0.03 -0.06 -0.04 3.93 3.71 1p89A9 VAL 168 H -0.12 0.06 0.14 -0.55 8.24 7.77 1p89A9 VAL 168 HA -0.09 -0.00 0.36 -0.75 4.13 3.64 1p89A9 VAL 168 HB -0.78 0.20 0.32 -0.04 2.12 1.81 1p89A9 VAL 168 HG13 0.07 -0.00 0.07 -0.04 0.97 1.07 1p89A9 VAL 168 HG23 -0.01 -0.01 -0.24 -0.04 0.95 0.64 1p89A9 SER 169 H -0.10 -0.02 0.04 -0.55 8.46 7.84 1p89A9 SER 169 HA -0.09 0.00 0.32 -0.75 4.49 3.97 1p89A9 SER 169 HB2 0.06 0.30 -0.08 -0.04 3.95 4.18 1p89A9 SER 169 HB3 -0.01 -0.13 0.12 -0.04 3.93 3.88 1p89A9 SER 170 H -0.05 0.18 0.11 -0.55 8.46 8.16 1p89A9 SER 170 HA -0.01 0.20 0.55 -0.75 4.49 4.48 1p89A9 SER 170 HB2 0.01 -0.04 0.07 -0.04 3.95 3.94 1p89A9 SER 170 HB3 0.02 0.08 0.00 -0.04 3.93 4.00 1p89A9 GLN 171 H 0.09 0.10 -0.40 -0.55 8.47 7.71 1p89A9 GLN 171 HA 0.04 0.06 0.25 -0.75 4.36 3.95 1p89A9 GLN 171 HB2 0.21 0.15 0.05 -0.04 2.15 2.51 1p89A9 GLN 171 HB3 0.03 -0.10 0.01 -0.04 2.02 1.93 1p89A9 GLN 171 HG2 0.02 -0.05 0.26 -0.04 2.40 2.58 1p89A9 GLN 171 HG3 0.02 -0.04 0.08 -0.04 2.39 2.41 1p89A9 GLN 171 HE21 -0.01 -0.01 0.04 -0.04 6.97 6.95 1p89A9 GLN 171 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 1p89A9 PHE 172 H 0.43 0.23 -0.74 -0.55 8.34 7.71 1p89A9 PHE 172 HA -0.02 0.08 0.47 -0.75 4.62 4.39 1p89A9 PHE 172 HB2 0.01 0.14 0.06 -0.04 3.15 3.32 1p89A9 PHE 172 HB3 0.03 -0.01 -0.15 -0.04 3.06 2.89 1p89A9 PHE 172 HD2 0.06 -0.16 -0.26 -0.04 7.28 6.88 1p89A9 PHE 172 HE2 -0.20 -0.18 -0.03 -0.04 7.38 6.92 1p89A9 PHE 172 HZ -0.11 0.49 0.18 -0.04 7.32 7.84 1p89A9 LEU 173 H 0.10 0.16 -0.02 -0.55 8.37 8.06 1p89A9 LEU 173 HA -0.03 0.12 0.45 -0.75 4.35 4.13 1p89A9 LEU 173 HB2 -0.12 0.06 -0.00 -0.04 1.64 1.54 1p89A9 LEU 173 HB3 -0.17 -0.03 0.08 -0.04 1.64 1.48 1p89A9 LEU 173 HG -0.53 0.00 -0.21 -0.04 1.64 0.87 1p89A9 LEU 173 HD13 -0.16 0.02 -0.08 -0.04 0.93 0.66 1p89A9 LEU 173 HD23 -1.47 0.00 -0.14 -0.04 0.89 -0.77 1p89A9 THR 174 H -0.02 0.83 0.01 -0.55 8.28 8.56 1p89A9 THR 174 HA -0.04 0.06 0.30 -0.75 4.39 3.95 1p89A9 THR 174 HB 0.00 -0.05 -0.04 -0.04 4.32 4.19 1p89A9 THR 174 HG23 0.00 -0.04 -0.21 -0.04 1.22 0.93 1p89A9 ALA 175 H -0.03 0.16 -0.84 -0.55 8.40 7.15 1p89A9 ALA 175 HA -0.07 0.04 0.36 -0.75 4.34 3.91 1p89A9 ALA 175 HB3 -0.10 0.05 -0.08 -0.04 1.41 1.24 1p89A9 LEU 176 H -0.07 0.36 -0.14 -0.55 8.37 7.98 1p89A9 LEU 176 HA -0.25 0.09 0.41 -0.75 4.35 3.86 1p89A9 LEU 176 HB2 -0.01 0.03 0.07 -0.04 1.64 1.69 1p89A9 LEU 176 HB3 0.02 0.02 -0.03 -0.04 1.64 1.61 1p89A9 LEU 176 HG -0.08 0.00 0.05 -0.04 1.64 1.58 1p89A9 LEU 176 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.86 1p89A9 LEU 176 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.67 1p89A9 LEU 177 H -0.04 0.74 -0.18 -0.55 8.37 8.35 1p89A9 LEU 177 HA 0.06 0.05 0.32 -0.75 4.35 4.02 1p89A9 LEU 177 HB2 -0.03 0.04 0.02 -0.04 1.64 1.63 1p89A9 LEU 177 HB3 0.04 -0.02 -0.17 -0.04 1.64 1.46 1p89A9 LEU 177 HG -0.06 -0.01 -0.08 -0.04 1.64 1.44 1p89A9 LEU 177 HD13 -0.23 -0.05 -0.17 -0.04 0.93 0.44 1p89A9 LEU 177 HD23 0.23 0.01 -0.13 -0.04 0.89 0.97 1p89A9 MET 178 H -0.02 0.25 -0.56 -0.55 8.47 7.59 1p89A9 MET 178 HA 0.19 0.13 0.65 -0.75 4.52 4.75 1p89A9 MET 178 HB2 -0.01 0.08 0.07 -0.04 2.15 2.24 1p89A9 MET 178 HB3 0.07 -0.03 -0.06 -0.04 2.03 1.96 1p89A9 MET 178 HG2 -0.06 -0.00 -0.05 -0.04 2.63 2.48 1p89A9 MET 178 HG3 0.00 -0.10 -0.15 -0.04 2.56 2.28 1p89A9 MET 178 HE3 -0.06 -0.01 -0.11 -0.04 2.10 1.89 1p89A9 THR 179 H -0.08 0.20 -0.25 -0.55 8.28 7.60 1p89A9 THR 179 HA -0.10 0.12 0.57 -0.75 4.39 4.23 1p89A9 THR 179 HB -0.38 -0.12 0.05 -0.04 4.32 3.83 1p89A9 THR 179 HG23 -0.45 -0.01 -0.21 -0.04 1.22 0.51 1p89A9 ALA 180 H -0.11 0.60 0.07 -0.55 8.40 8.42 1p89A9 ALA 180 HA 0.49 0.05 0.32 -0.75 4.34 4.44 1p89A9 ALA 180 HB3 0.22 -0.05 0.06 -0.04 1.41 1.60 1p89A9 PRO 181 HA 0.02 0.02 0.00 -0.51 4.44 3.98 1p89A9 PRO 181 HB2 -0.16 0.01 -0.26 -0.04 2.28 1.82 1p89A9 PRO 181 HB3 0.02 -0.07 -0.12 -0.04 2.02 1.81 1p89A9 PRO 181 HG2 -0.14 0.18 -0.33 -0.04 2.03 1.70 1p89A9 PRO 181 HG3 0.09 0.21 -0.01 -0.04 2.03 2.28 1p89A9 PRO 181 HD2 -0.01 -0.16 -1.05 -0.04 3.68 2.43 1p89A9 PRO 181 HD3 0.05 0.09 -0.14 -0.04 3.65 3.61 1p89A9 LEU 182 H -0.08 0.24 -0.62 -0.55 8.37 7.36 1p89A9 LEU 182 HA -0.08 0.26 0.37 -0.75 4.35 4.14 1p89A9 LEU 182 HB2 -0.07 0.06 -0.06 -0.04 1.64 1.53 1p89A9 LEU 182 HB3 -0.08 0.04 0.04 -0.04 1.64 1.59 1p89A9 LEU 182 HG -0.44 -0.17 -0.30 -0.04 1.64 0.69 1p89A9 LEU 182 HD13 -0.22 -0.01 -0.02 -0.04 0.93 0.64 1p89A9 LEU 182 HD23 -0.25 -0.08 -0.10 -0.04 0.89 0.42 1p89A9 ALA 183 H 0.08 0.26 -0.61 -0.55 8.40 7.59 1p89A9 ALA 183 HA 0.12 0.09 0.53 -0.75 4.34 4.33 1p89A9 ALA 183 HB3 0.23 -0.04 -0.06 -0.04 1.41 1.50 1p89A9 PRO 184 HA 0.01 0.04 0.39 -0.51 4.44 4.37 1p89A9 PRO 184 HB2 -0.01 -0.04 0.01 -0.04 2.28 2.20 1p89A9 PRO 184 HB3 0.01 -0.01 0.18 -0.04 2.02 2.15 1p89A9 PRO 184 HG2 -0.01 -0.01 0.19 -0.04 2.03 2.15 1p89A9 PRO 184 HG3 0.02 -0.02 0.16 -0.04 2.03 2.15 1p89A9 PRO 184 HD2 0.06 0.27 0.47 -0.04 3.68 4.43 1p89A9 PRO 184 HD3 0.05 0.17 0.35 -0.04 3.65 4.18 1p89A9 GLU 185 H -0.03 0.46 -0.33 -0.55 8.60 8.15 1p89A9 GLU 185 HA -0.02 0.09 0.90 -0.75 4.29 4.51 1p89A9 GLU 185 HB2 -0.09 0.02 -0.46 -0.04 2.09 1.52 1p89A9 GLU 185 HB3 -0.06 -0.07 -0.21 -0.04 1.99 1.61 1p89A9 GLU 185 HG2 -0.04 -0.05 -0.08 -0.04 2.34 2.13 1p89A9 GLU 185 HG3 -0.03 0.03 -0.07 -0.04 2.34 2.23 1p89A9 ASP 186 H -0.01 0.08 0.15 -0.55 8.40 8.07 1p89A9 ASP 186 HA 0.01 -0.13 0.71 -0.75 4.63 4.47 1p89A9 ASP 186 HB2 -0.00 0.06 0.18 -0.04 2.71 2.91 1p89A9 ASP 186 HB3 -0.00 -0.07 0.12 -0.04 2.70 2.71 1p89A9 THR 187 H 0.04 0.57 0.43 -0.55 8.28 8.78 1p89A9 THR 187 HA 0.01 -0.10 0.99 -0.75 4.39 4.55 1p89A9 THR 187 HB 0.15 -0.01 0.15 -0.04 4.32 4.57 1p89A9 THR 187 HG23 0.22 -0.00 -0.12 -0.04 1.22 1.28 1p89A9 VAL 188 H 0.05 0.66 -0.03 -0.55 8.24 8.37 1p89A9 VAL 188 HA 0.07 0.10 0.98 -0.75 4.13 4.53 1p89A9 VAL 188 HB 0.03 -0.03 0.03 -0.04 2.12 2.11 1p89A9 VAL 188 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 1p89A9 VAL 188 HG23 0.02 0.04 -0.26 -0.04 0.95 0.72 1p89A9 ILE 189 H 0.13 0.55 0.08 -0.55 8.25 8.47 1p89A9 ILE 189 HA 0.11 0.26 0.80 -0.75 4.18 4.60 1p89A9 ILE 189 HB 0.17 0.01 0.10 -0.04 1.89 2.13 1p89A9 ILE 189 HG12 0.12 -0.04 -0.12 -0.04 1.49 1.41 1p89A9 ILE 189 HG13 0.14 -0.00 -0.21 -0.04 1.21 1.09 1p89A9 ILE 189 HG23 0.11 -0.06 -0.09 -0.04 0.93 0.85 1p89A9 ILE 189 HD13 0.12 0.03 -0.13 -0.04 0.88 0.86 1p89A9 ARG 190 H 0.10 0.29 0.43 -0.55 8.46 8.73 1p89A9 ARG 190 HA 0.15 0.12 1.28 -0.75 4.34 5.13 1p89A9 ARG 190 HB2 0.07 0.03 0.09 -0.04 1.90 2.06 1p89A9 ARG 190 HB3 0.07 0.05 -0.02 -0.04 1.80 1.86 1p89A9 ARG 190 HG2 0.06 0.07 0.03 -0.04 1.67 1.79 1p89A9 ARG 190 HG3 0.07 -0.18 -0.24 -0.04 1.67 1.29 1p89A9 ARG 190 HD2 0.04 -0.06 -0.15 -0.04 3.22 3.01 1p89A9 ARG 190 HD3 0.05 0.09 -0.18 -0.04 3.22 3.14 1p89A9 ILE 191 H 0.12 0.76 0.35 -0.55 8.25 8.94 1p89A9 ILE 191 HA 0.09 0.33 1.09 -0.75 4.18 4.94 1p89A9 ILE 191 HB 0.13 0.04 0.25 -0.04 1.89 2.28 1p89A9 ILE 191 HG12 0.30 -0.05 -0.52 -0.04 1.49 1.18 1p89A9 ILE 191 HG13 0.46 -0.06 -0.24 -0.04 1.21 1.34 1p89A9 ILE 191 HG23 0.07 -0.02 -0.06 -0.04 0.93 0.88 1p89A9 ILE 191 HD13 0.34 0.03 -0.59 -0.04 0.88 0.61 1p89A9 LYS 192 H 0.04 0.63 0.04 -0.55 8.42 8.57 1p89A9 LYS 192 HA 0.02 0.08 0.36 -0.75 4.32 4.03 1p89A9 LYS 192 HB2 -0.02 -0.24 -0.01 -0.04 1.87 1.55 1p89A9 LYS 192 HB3 -0.01 0.03 -0.03 -0.04 1.79 1.74 1p89A9 LYS 192 HG2 0.03 0.04 -0.13 -0.04 1.46 1.36 1p89A9 LYS 192 HG3 0.04 -0.00 -0.43 -0.04 1.46 1.02 1p89A9 LYS 192 HD2 0.02 -0.02 -0.09 -0.04 1.69 1.56 1p89A9 LYS 192 HD3 0.04 0.06 -0.11 -0.04 1.68 1.63 1p89A9 LYS 192 HE2 0.07 0.05 -0.44 -0.04 2.99 2.63 1p89A9 LYS 192 HE3 0.02 -0.14 -0.11 -0.04 2.99 2.72 1p89A9 GLY 193 H -0.07 -0.06 0.10 -0.55 8.43 7.86 1p89A9 GLY 193 HA2 -0.04 0.20 0.56 -0.51 4.01 4.22 1p89A9 GLY 193 HA3 -0.10 -0.03 0.33 -0.51 4.01 3.71 1p89A9 ASP 194 H -0.05 0.12 0.15 -0.55 8.40 8.07 1p89A9 ASP 194 HA -0.03 0.11 0.42 -0.75 4.63 4.38 1p89A9 ASP 194 HB2 -0.04 0.09 0.06 -0.04 2.71 2.77 1p89A9 ASP 194 HB3 -0.03 0.04 0.15 -0.04 2.70 2.82 1p89A9 LEU 195 H -0.03 0.20 0.18 -0.55 8.37 8.18 1p89A9 LEU 195 HA -0.05 -0.10 0.27 -0.75 4.35 3.72 1p89A9 LEU 195 HB2 0.01 0.17 0.14 -0.04 1.64 1.92 1p89A9 LEU 195 HB3 -0.03 -0.10 -0.06 -0.04 1.64 1.41 1p89A9 LEU 195 HG -0.02 -0.10 0.00 -0.04 1.64 1.48 1p89A9 LEU 195 HD13 0.03 0.03 -0.05 -0.04 0.93 0.90 1p89A9 LEU 195 HD23 0.12 -0.01 -0.15 -0.04 0.89 0.80 1p89A9 VAL 196 H -0.06 0.30 -0.13 -0.55 8.24 7.80 1p89A9 VAL 196 HA -0.05 0.28 0.78 -0.75 4.13 4.37 1p89A9 VAL 196 HB -0.09 -0.01 -0.01 -0.04 2.12 1.97 1p89A9 VAL 196 HG13 -0.10 0.02 -0.16 -0.04 0.97 0.69 1p89A9 VAL 196 HG23 -0.08 0.01 0.08 -0.04 0.95 0.92 1p89A9 SER 197 H -0.02 0.09 -0.10 -0.55 8.46 7.88 1p89A9 SER 197 HA 0.05 0.32 0.85 -0.75 4.49 4.96 1p89A9 SER 197 HB2 0.07 -0.00 0.15 -0.04 3.95 4.12 1p89A9 SER 197 HB3 -0.22 0.12 0.11 -0.04 3.93 3.90 1p89A9 LYS 198 H 0.02 0.26 -0.37 -0.55 8.42 7.77 1p89A9 LYS 198 HA 0.08 0.06 0.32 -0.75 4.32 4.02 1p89A9 LYS 198 HB2 -0.09 0.04 0.02 -0.04 1.87 1.80 1p89A9 LYS 198 HB3 -0.13 0.10 0.03 -0.04 1.79 1.75 1p89A9 LYS 198 HG2 -0.64 -0.03 0.04 -0.04 1.46 0.79 1p89A9 LYS 198 HG3 -0.32 0.03 0.02 -0.04 1.46 1.14 1p89A9 LYS 198 HD2 -0.42 0.01 -0.04 -0.04 1.69 1.19 1p89A9 LYS 198 HD3 -2.34 0.00 -0.05 -0.04 1.68 -0.75 1p89A9 LYS 198 HE2 -0.44 0.03 -0.02 -0.04 2.99 2.53 1p89A9 LYS 198 HE3 -0.49 0.03 0.02 -0.04 2.99 2.51 1p89A9 PRO 199 HA 0.17 0.12 0.43 -0.51 4.44 4.65 1p89A9 PRO 199 HB2 -0.02 0.07 -0.02 -0.04 2.28 2.27 1p89A9 PRO 199 HB3 0.06 0.08 0.08 -0.04 2.02 2.19 1p89A9 PRO 199 HG2 0.15 0.03 -0.06 -0.04 2.03 2.11 1p89A9 PRO 199 HG3 0.06 0.11 0.01 -0.04 2.03 2.17 1p89A9 PRO 199 HD2 0.13 -0.02 -0.12 -0.04 3.68 3.63 1p89A9 PRO 199 HD3 0.03 0.19 0.06 -0.04 3.65 3.89 1p89A9 TYR 200 H 0.29 0.11 -0.74 -0.55 8.29 7.39 1p89A9 TYR 200 HA 0.05 0.13 0.50 -0.75 4.56 4.49 1p89A9 TYR 200 HB2 0.02 -0.02 0.17 -0.04 3.06 3.19 1p89A9 TYR 200 HB3 0.02 -0.04 0.02 -0.04 2.98 2.94 1p89A9 TYR 200 HD2 0.02 -0.04 -0.00 -0.04 7.15 7.08 1p89A9 TYR 200 HE2 0.01 0.04 -0.00 -0.04 6.85 6.86 1p89A9 ILE 201 H 0.21 0.53 -0.14 -0.55 8.25 8.30 1p89A9 ILE 201 HA 0.09 0.03 0.48 -0.75 4.18 4.03 1p89A9 ILE 201 HB 0.11 -0.03 0.06 -0.04 1.89 1.99 1p89A9 ILE 201 HG12 -0.73 0.01 -0.09 -0.04 1.49 0.65 1p89A9 ILE 201 HG13 -0.01 0.02 -0.08 -0.04 1.21 1.09 1p89A9 ILE 201 HG23 0.58 -0.01 -0.01 -0.04 0.93 1.45 1p89A9 ILE 201 HD13 -0.14 -0.03 -0.08 -0.04 0.88 0.59 1p89A9 ASP 202 H 0.20 0.27 -0.24 -0.55 8.40 8.08 1p89A9 ASP 202 HA 0.12 0.07 0.40 -0.75 4.63 4.46 1p89A9 ASP 202 HB2 0.15 0.02 0.14 -0.04 2.71 2.98 1p89A9 ASP 202 HB3 0.06 0.07 -0.04 -0.04 2.70 2.75 1p89A9 ILE 203 H 0.07 0.22 -0.50 -0.55 8.25 7.48 1p89A9 ILE 203 HA 0.03 0.08 0.37 -0.75 4.18 3.91 1p89A9 ILE 203 HB 0.04 0.16 0.05 -0.04 1.89 2.09 1p89A9 ILE 203 HG12 -0.04 0.01 0.02 -0.04 1.49 1.44 1p89A9 ILE 203 HG13 -0.02 0.05 0.10 -0.04 1.21 1.30 1p89A9 ILE 203 HG23 0.03 -0.01 -0.00 -0.04 0.93 0.91 1p89A9 ILE 203 HD13 -0.23 -0.01 0.03 -0.04 0.88 0.63 1p89A9 THR 204 H 0.07 0.22 -0.53 -0.55 8.28 7.49 1p89A9 THR 204 HA 0.00 0.04 0.38 -0.75 4.39 4.06 1p89A9 THR 204 HB 0.05 0.25 0.19 -0.04 4.32 4.76 1p89A9 THR 204 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.05 1p89A9 LEU 205 H 0.08 0.38 -0.07 -0.55 8.37 8.20 1p89A9 LEU 205 HA 0.05 0.13 0.45 -0.75 4.35 4.23 1p89A9 LEU 205 HB2 0.07 0.08 0.09 -0.04 1.64 1.84 1p89A9 LEU 205 HB3 0.07 -0.00 0.06 -0.04 1.64 1.72 1p89A9 LEU 205 HG 0.16 0.06 0.03 -0.04 1.64 1.84 1p89A9 LEU 205 HD13 0.20 -0.00 -0.11 -0.04 0.93 0.98 1p89A9 LEU 205 HD23 0.13 0.00 -0.12 -0.04 0.89 0.86 1p89A9 ASN 206 H 0.04 0.51 -0.23 -0.55 8.53 8.30 1p89A9 ASN 206 HA 0.02 0.03 0.41 -0.75 4.76 4.47 1p89A9 ASN 206 HB2 0.03 0.24 0.11 -0.04 2.88 3.22 1p89A9 ASN 206 HB3 0.03 0.03 -0.00 -0.04 2.79 2.81 1p89A9 ASN 206 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.96 1p89A9 ASN 206 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.70 1p89A9 LEU 207 H -0.01 0.27 -0.63 -0.55 8.37 7.45 1p89A9 LEU 207 HA -0.07 0.07 0.58 -0.75 4.35 4.18 1p89A9 LEU 207 HB2 -0.03 0.33 0.20 -0.04 1.64 2.10 1p89A9 LEU 207 HB3 -0.17 0.03 -0.02 -0.04 1.64 1.43 1p89A9 LEU 207 HG 0.02 -0.15 -0.10 -0.04 1.64 1.36 1p89A9 LEU 207 HD13 -0.46 -0.01 -0.12 -0.04 0.93 0.30 1p89A9 LEU 207 HD23 0.19 -0.00 -0.04 -0.04 0.89 0.99 1p89A9 MET 208 H -0.09 0.38 -0.03 -0.55 8.47 8.19 1p89A9 MET 208 HA -0.58 0.04 0.48 -0.75 4.52 3.70 1p89A9 MET 208 HB2 0.05 -0.00 0.20 -0.04 2.15 2.35 1p89A9 MET 208 HB3 0.25 0.01 0.03 -0.04 2.03 2.28 1p89A9 MET 208 HG2 -0.23 -0.02 -0.00 -0.04 2.63 2.33 1p89A9 MET 208 HG3 -0.18 0.17 0.12 -0.04 2.56 2.63 1p89A9 MET 208 HE3 0.19 0.02 -0.09 -0.04 2.10 2.18 1p89A9 LYS 209 H 0.02 0.71 -0.03 -0.55 8.42 8.56 1p89A9 LYS 209 HA 0.08 0.19 0.32 -0.75 4.32 4.17 1p89A9 LYS 209 HB2 0.04 -0.06 -0.04 -0.04 1.87 1.76 1p89A9 LYS 209 HB3 0.04 -0.01 0.12 -0.04 1.79 1.90 1p89A9 LYS 209 HG2 0.02 -0.13 0.03 -0.04 1.46 1.35 1p89A9 LYS 209 HG3 0.02 -0.02 0.07 -0.04 1.46 1.49 1p89A9 LYS 209 HD2 0.02 -0.00 -0.22 -0.04 1.69 1.45 1p89A9 LYS 209 HD3 0.02 -0.09 -0.04 -0.04 1.68 1.53 1p89A9 LYS 209 HE2 0.02 -0.04 0.05 -0.04 2.99 2.98 1p89A9 LYS 209 HE3 0.02 0.05 0.00 -0.04 2.99 3.02 1p89A9 THR 210 H 0.02 0.28 -0.33 -0.55 8.28 7.70 1p89A9 THR 210 HA 0.01 0.01 0.31 -0.75 4.39 3.97 1p89A9 THR 210 HB 0.00 0.12 0.16 -0.04 4.32 4.56 1p89A9 THR 210 HG23 -0.10 0.07 -0.09 -0.04 1.22 1.06 1p89A9 PHE 211 H 0.15 0.13 -0.74 -0.55 8.34 7.33 1p89A9 PHE 211 HA -0.08 0.06 0.49 -0.75 4.62 4.33 1p89A9 PHE 211 HB2 -0.26 0.09 0.25 -0.04 3.15 3.19 1p89A9 PHE 211 HB3 -0.03 -0.19 0.11 -0.04 3.06 2.91 1p89A9 PHE 211 HD2 -0.19 0.06 -0.01 -0.04 7.28 7.11 1p89A9 PHE 211 HE2 -0.26 -0.08 -0.09 -0.04 7.38 6.91 1p89A9 PHE 211 HZ -0.08 -0.09 -0.14 -0.04 7.32 6.97 1p89A9 GLY 212 H 0.20 0.33 0.11 -0.55 8.43 8.53 1p89A9 GLY 212 HA2 0.09 0.04 0.25 -0.51 4.01 3.88 1p89A9 GLY 212 HA3 0.14 0.07 0.60 -0.51 4.01 4.32 1p89A9 VAL 213 H 0.29 0.31 0.25 -0.55 8.24 8.53 1p89A9 VAL 213 HA 0.10 0.20 0.94 -0.75 4.13 4.61 1p89A9 VAL 213 HB 0.53 -0.01 -0.02 -0.04 2.12 2.57 1p89A9 VAL 213 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.72 1p89A9 VAL 213 HG23 -0.03 0.02 -0.46 -0.04 0.95 0.44 1p89A9 GLU 214 H 0.07 0.28 0.16 -0.55 8.60 8.57 1p89A9 GLU 214 HA 0.08 0.13 0.83 -0.75 4.29 4.57 1p89A9 GLU 214 HB2 0.04 0.02 -0.01 -0.04 2.09 2.10 1p89A9 GLU 214 HB3 0.03 0.02 0.06 -0.04 1.99 2.06 1p89A9 GLU 214 HG2 0.04 -0.05 0.01 -0.04 2.34 2.29 1p89A9 GLU 214 HG3 0.06 0.14 -0.39 -0.04 2.34 2.11 1p89A9 ILE 215 H 0.05 0.13 0.16 -0.55 8.25 8.04 1p89A9 ILE 215 HA 0.03 0.14 0.99 -0.75 4.18 4.59 1p89A9 ILE 215 HB 0.06 0.26 0.19 -0.04 1.89 2.37 1p89A9 ILE 215 HG12 0.13 0.01 -0.16 -0.04 1.49 1.43 1p89A9 ILE 215 HG13 0.07 -0.09 -0.06 -0.04 1.21 1.09 1p89A9 ILE 215 HG23 0.08 -0.02 -0.35 -0.04 0.93 0.59 1p89A9 ILE 215 HD13 0.08 0.02 -0.47 -0.04 0.88 0.46 1p89A9 GLU 216 H 0.01 0.86 0.39 -0.55 8.60 9.32 1p89A9 GLU 216 HA -0.04 0.09 0.73 -0.75 4.29 4.32 1p89A9 GLU 216 HB2 -0.02 0.04 0.07 -0.04 2.09 2.14 1p89A9 GLU 216 HB3 -0.02 -0.01 0.24 -0.04 1.99 2.16 1p89A9 GLU 216 HG2 -0.08 -0.12 -0.19 -0.04 2.34 1.91 1p89A9 GLU 216 HG3 -0.08 0.02 -0.12 -0.04 2.34 2.13 1p89A9 ASN 217 H -0.10 0.23 0.18 -0.55 8.53 8.30 1p89A9 ASN 217 HA -0.33 0.09 0.96 -0.75 4.76 4.73 1p89A9 ASN 217 HB2 -0.12 0.05 0.13 -0.04 2.88 2.89 1p89A9 ASN 217 HB3 -0.21 0.03 0.20 -0.04 2.79 2.77 1p89A9 ASN 217 HD21 -0.23 -0.07 -0.04 -0.04 7.03 6.65 1p89A9 ASN 217 HD22 -0.25 0.02 0.01 -0.04 7.74 7.49 1p89A9 GLN 218 H -0.32 0.39 0.23 -0.55 8.47 8.22 1p89A9 GLN 218 HA -0.26 0.16 0.47 -0.75 4.36 3.97 1p89A9 GLN 218 HB2 -0.17 0.28 0.23 -0.04 2.15 2.45 1p89A9 GLN 218 HB3 -0.16 -0.35 0.19 -0.04 2.02 1.67 1p89A9 GLN 218 HG2 -0.27 0.09 0.10 -0.04 2.40 2.28 1p89A9 GLN 218 HG3 -0.13 0.08 0.04 -0.04 2.39 2.34 1p89A9 GLN 218 HE21 -0.28 0.07 0.04 -0.04 6.97 6.76 1p89A9 GLN 218 HE22 -0.06 0.05 0.04 -0.04 7.69 7.68 1p89A9 HIS 219 H -0.23 0.17 0.13 -0.55 8.41 7.93 1p89A9 HIS 219 HA -0.05 0.20 0.48 -0.75 4.63 4.50 1p89A9 HIS 219 HB2 0.00 -0.03 0.18 -0.04 3.26 3.37 1p89A9 HIS 219 HB3 0.02 0.06 0.20 -0.04 3.20 3.44 1p89A9 HIS 219 HD2 -0.00 0.01 0.04 -0.04 6.97 6.97 1p89A9 HIS 219 HE1 -0.02 0.04 -0.01 -0.04 7.75 7.72 1p89A9 TYR 220 H -0.19 0.72 -0.73 -0.55 8.29 7.54 1p89A9 TYR 220 HA -0.15 0.02 0.15 -0.75 4.56 3.83 1p89A9 TYR 220 HB2 0.03 0.05 -0.52 -0.04 3.06 2.58 1p89A9 TYR 220 HB3 0.06 -0.00 0.18 -0.04 2.98 3.18 1p89A9 TYR 220 HD2 0.13 0.01 -0.05 -0.04 7.15 7.20 1p89A9 TYR 220 HE2 0.17 0.01 -0.03 -0.04 6.85 6.96 1p89A9 GLN 221 H 0.01 -0.14 -0.61 -0.55 8.47 7.19 1p89A9 GLN 221 HA 0.13 0.27 0.91 -0.75 4.36 4.91 1p89A9 GLN 221 HB2 0.06 -0.12 -0.00 -0.04 2.15 2.04 1p89A9 GLN 221 HB3 0.06 0.00 -0.02 -0.04 2.02 2.03 1p89A9 GLN 221 HG2 0.08 0.07 0.01 -0.04 2.40 2.51 1p89A9 GLN 221 HG3 0.11 0.18 -0.13 -0.04 2.39 2.52 1p89A9 GLN 221 HE21 0.05 -0.01 -0.00 -0.04 6.97 6.97 1p89A9 GLN 221 HE22 0.05 0.00 -0.01 -0.04 7.69 7.69 1p89A9 GLN 222 H -0.05 -0.07 0.06 -0.55 8.47 7.87 1p89A9 GLN 222 HA 0.17 0.19 1.14 -0.75 4.36 5.10 1p89A9 GLN 222 HB2 0.06 0.20 -0.13 -0.04 2.15 2.23 1p89A9 GLN 222 HB3 0.03 -0.09 -0.17 -0.04 2.02 1.74 1p89A9 GLN 222 HG2 -0.08 -0.22 0.09 -0.04 2.40 2.15 1p89A9 GLN 222 HG3 -0.02 0.04 -0.35 -0.04 2.39 2.02 1p89A9 GLN 222 HE21 -0.01 0.03 -0.07 -0.04 6.97 6.88 1p89A9 GLN 222 HE22 0.01 0.02 -0.12 -0.04 7.69 7.56 1p89A9 PHE 223 H 0.33 0.81 0.13 -0.55 8.34 9.06 1p89A9 PHE 223 HA 0.01 0.17 1.03 -0.75 4.62 5.07 1p89A9 PHE 223 HB2 0.05 -0.04 0.07 -0.04 3.15 3.20 1p89A9 PHE 223 HB3 0.04 0.06 -0.04 -0.04 3.06 3.08 1p89A9 PHE 223 HD2 0.05 0.04 -0.28 -0.04 7.28 7.05 1p89A9 PHE 223 HE2 0.11 0.03 -0.25 -0.04 7.38 7.22 1p89A9 PHE 223 HZ 0.30 -0.02 -0.11 -0.04 7.32 7.45 1p89A9 VAL 224 H -0.01 0.39 0.16 -0.55 8.24 8.23 1p89A9 VAL 224 HA 0.07 0.10 0.89 -0.75 4.13 4.44 1p89A9 VAL 224 HB -0.01 -0.06 0.20 -0.04 2.12 2.21 1p89A9 VAL 224 HG13 0.01 0.05 -0.16 -0.04 0.97 0.83 1p89A9 VAL 224 HG23 -0.00 -0.02 -0.12 -0.04 0.95 0.76 1p89A9 VAL 225 H 0.08 0.70 0.38 -0.55 8.24 8.86 1p89A9 VAL 225 HA 0.06 -0.01 0.88 -0.75 4.13 4.31 1p89A9 VAL 225 HB 0.07 0.09 -0.28 -0.04 2.12 1.95 1p89A9 VAL 225 HG13 0.10 -0.01 -0.15 -0.04 0.97 0.87 1p89A9 VAL 225 HG23 0.11 0.10 -0.01 -0.04 0.95 1.12 1p89A9 LYS 226 H 0.03 0.12 0.20 -0.55 8.42 8.22 1p89A9 LYS 226 HA 0.02 -0.08 0.48 -0.75 4.32 3.98 1p89A9 LYS 226 HB2 0.02 0.05 0.27 -0.04 1.87 2.16 1p89A9 LYS 226 HB3 0.01 0.16 0.09 -0.04 1.79 2.00 1p89A9 LYS 226 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 1p89A9 LYS 226 HG3 0.01 0.03 0.03 -0.04 1.46 1.48 1p89A9 LYS 226 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 1p89A9 LYS 226 HD3 0.01 -0.10 -0.18 -0.04 1.68 1.38 1p89A9 LYS 226 HE2 0.00 -0.10 0.03 -0.04 2.99 2.89 1p89A9 LYS 226 HE3 0.01 0.09 -0.02 -0.04 2.99 3.03 1p89A9 GLY 227 H 0.02 -0.14 0.34 -0.55 8.43 8.10 1p89A9 GLY 227 HA2 0.03 0.19 0.33 -0.51 4.01 4.05 1p89A9 GLY 227 HA3 0.01 0.02 -0.31 -0.51 4.01 3.22 1p89A9 GLY 228 H 0.01 0.51 -0.23 -0.55 8.43 8.17 1p89A9 GLY 228 HA2 0.00 -0.03 0.20 -0.51 4.01 3.68 1p89A9 GLY 228 HA3 0.00 -0.00 0.60 -0.51 4.01 4.10 1p89A9 GLN 229 H -0.02 0.73 0.09 -0.55 8.47 8.72 1p89A9 GLN 229 HA -0.02 0.04 0.43 -0.75 4.36 4.06 1p89A9 GLN 229 HB2 -0.11 -0.06 -0.52 -0.04 2.15 1.41 1p89A9 GLN 229 HB3 -0.09 -0.26 -0.06 -0.04 2.02 1.57 1p89A9 GLN 229 HG2 -0.01 0.43 0.01 -0.04 2.40 2.79 1p89A9 GLN 229 HG3 -0.01 -0.19 -0.01 -0.04 2.39 2.14 1p89A9 GLN 229 HE21 0.01 0.10 0.03 -0.04 6.97 7.07 1p89A9 GLN 229 HE22 0.02 -0.11 0.05 -0.04 7.69 7.61 1p89A9 SER 230 H -0.05 0.08 -0.11 -0.55 8.46 7.83 1p89A9 SER 230 HA -0.09 0.07 0.40 -0.75 4.49 4.11 1p89A9 SER 230 HB2 0.06 -0.11 -0.11 -0.04 3.95 3.75 1p89A9 SER 230 HB3 0.35 0.07 0.02 -0.04 3.93 4.34 1p89A9 TYR 231 H -0.28 0.15 -0.10 -0.55 8.29 7.51 1p89A9 TYR 231 HA 0.13 -0.08 0.22 -0.75 4.56 4.08 1p89A9 TYR 231 HB2 0.03 0.03 -0.37 -0.04 3.06 2.70 1p89A9 TYR 231 HB3 0.24 0.07 -0.01 -0.04 2.98 3.25 1p89A9 TYR 231 HD2 -0.06 -0.03 -0.02 -0.04 7.15 7.00 1p89A9 TYR 231 HE2 -0.08 -0.00 -0.03 -0.04 6.85 6.70 1p89A9 GLN 232 H 0.37 0.07 -0.21 -0.55 8.47 8.16 1p89A9 GLN 232 HA 0.22 0.02 1.02 -0.75 4.36 4.87 1p89A9 GLN 232 HB2 0.09 0.39 0.24 -0.04 2.15 2.82 1p89A9 GLN 232 HB3 0.05 -0.06 0.12 -0.04 2.02 2.09 1p89A9 GLN 232 HG2 0.07 -0.03 0.06 -0.04 2.40 2.46 1p89A9 GLN 232 HG3 0.13 0.13 -0.16 -0.04 2.39 2.44 1p89A9 GLN 232 HE21 0.06 0.12 0.05 -0.04 6.97 7.16 1p89A9 GLN 232 HE22 0.03 -0.09 0.07 -0.04 7.69 7.66 1p89A9 SER 233 H 0.06 0.27 0.14 -0.55 8.46 8.38 1p89A9 SER 233 HA -0.18 0.10 0.52 -0.75 4.49 4.18 1p89A9 SER 233 HB2 0.04 0.09 -0.19 -0.04 3.95 3.85 1p89A9 SER 233 HB3 -0.01 -0.06 0.18 -0.04 3.93 4.00 1p89A9 PRO 234 HA -0.16 0.12 0.41 -0.51 4.44 4.30 1p89A9 PRO 234 HB2 -0.21 -0.09 -0.17 -0.04 2.28 1.77 1p89A9 PRO 234 HB3 -0.32 0.31 0.02 -0.04 2.02 1.99 1p89A9 PRO 234 HG2 -0.53 -0.08 -0.03 -0.04 2.03 1.35 1p89A9 PRO 234 HG3 -1.30 0.00 -0.05 -0.04 2.03 0.65 1p89A9 PRO 234 HD2 -0.92 -0.01 0.28 -0.04 3.68 2.99 1p89A9 PRO 234 HD3 -1.20 0.50 0.34 -0.04 3.65 3.25 1p89A9 GLY 235 H -0.19 0.15 -0.17 -0.55 8.43 7.68 1p89A9 GLY 235 HA2 -0.04 0.09 0.28 -0.51 4.01 3.83 1p89A9 GLY 235 HA3 -0.04 0.17 0.94 -0.51 4.01 4.57 1p89A9 THR 236 H -0.00 0.23 0.12 -0.55 8.28 8.08 1p89A9 THR 236 HA 0.03 0.05 0.89 -0.75 4.39 4.61 1p89A9 THR 236 HB 0.01 0.01 0.08 -0.04 4.32 4.38 1p89A9 THR 236 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 1p89A9 TYR 237 H 0.11 0.76 0.32 -0.55 8.29 8.93 1p89A9 TYR 237 HA -0.02 0.17 0.92 -0.75 4.56 4.88 1p89A9 TYR 237 HB2 -0.03 0.07 -0.06 -0.04 3.06 2.99 1p89A9 TYR 237 HB3 -0.05 0.08 -0.09 -0.04 2.98 2.88 1p89A9 TYR 237 HD2 0.05 0.05 -0.05 -0.04 7.15 7.16 1p89A9 TYR 237 HE2 0.06 -0.06 -0.08 -0.04 6.85 6.73 1p89A9 LEU 238 H -0.16 0.24 0.10 -0.55 8.37 8.01 1p89A9 LEU 238 HA -0.35 -0.09 0.87 -0.75 4.35 4.01 1p89A9 LEU 238 HB2 -0.12 -0.01 -0.01 -0.04 1.64 1.47 1p89A9 LEU 238 HB3 -0.12 0.06 0.08 -0.04 1.64 1.62 1p89A9 LEU 238 HG -0.15 0.03 -0.39 -0.04 1.64 1.09 1p89A9 LEU 238 HD13 -0.08 -0.04 -0.18 -0.04 0.93 0.58 1p89A9 LEU 238 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.70 1p89A9 VAL 239 H -0.42 0.47 0.24 -0.55 8.24 7.98 1p89A9 VAL 239 HA -0.27 0.07 0.38 -0.75 4.13 3.55 1p89A9 VAL 239 HB -0.08 -0.04 0.02 -0.04 2.12 1.98 1p89A9 VAL 239 HG13 0.07 -0.04 -0.10 -0.04 0.97 0.87 1p89A9 VAL 239 HG23 -0.08 -0.01 -0.03 -0.04 0.95 0.79 1p89A9 GLU 240 H -0.09 0.22 -0.03 -0.55 8.60 8.15 1p89A9 GLU 240 HA -0.03 0.07 0.19 -0.75 4.29 3.77 1p89A9 GLU 240 HB2 -0.06 -0.06 -0.35 -0.04 2.09 1.58 1p89A9 GLU 240 HB3 -0.02 0.26 0.06 -0.04 1.99 2.25 1p89A9 GLU 240 HG2 -0.01 0.01 0.02 -0.04 2.34 2.31 1p89A9 GLU 240 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30