============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 3 0.840 -40.260 16.813 2.527 -99.200 -91.000 HIS 10 0.900 -35.551 3.867 -15.008 -99.200 -91.000 TYR 11 0.840 -31.517 0.878 -5.944 -99.200 -91.000 PHE 58 1.000 -8.093 -5.193 -9.315 -99.200 -91.000 TYR 61 0.840 -10.116 -14.054 -18.092 -99.200 -91.000 TRP 76 1.040 2.453 -2.740 -1.961 -99.200 -91.000 TRP6 76 1.020 4.787 -3.252 -2.144 -99.200 -91.000 HIS 105 0.900 4.520 -16.281 -16.736 -99.200 -91.000 TYR 121 0.840 -0.210 11.834 -17.174 -99.200 -91.000 HIS 129 0.900 9.185 20.325 -27.846 -99.200 -91.000 HIS 130 0.900 10.733 20.939 -34.300 -99.200 -91.000 HIS 131 0.900 6.075 11.761 -34.917 -99.200 -91.000 HIS 132 0.900 12.279 11.441 -32.196 -99.200 -91.000 HIS 133 0.900 13.692 14.107 -38.818 -99.200 -91.000 HIS 134 0.900 15.546 8.364 -37.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r9pA1 MET 1 HA -0.02 -0.09 0.16 -0.75 4.52 3.82 1r9pA1 MET 1 HB2 -0.01 -0.03 0.01 -0.04 2.15 2.09 1r9pA1 MET 1 HB3 -0.00 -0.06 -0.03 -0.04 2.03 1.90 1r9pA1 MET 1 HG2 -0.01 -0.04 0.04 -0.04 2.63 2.58 1r9pA1 MET 1 HG3 -0.02 0.02 0.04 -0.04 2.56 2.56 1r9pA1 MET 1 HE3 -0.01 0.00 0.00 -0.04 2.10 2.05 1r9pA1 ALA 2 H 0.01 -0.02 0.03 -0.55 8.40 7.89 1r9pA1 ALA 2 HA 0.08 -0.09 0.37 -0.75 4.34 3.94 1r9pA1 ALA 2 HB3 0.04 0.00 -0.14 -0.04 1.41 1.27 1r9pA1 TYR 3 H 0.27 0.02 0.10 -0.55 8.29 8.14 1r9pA1 TYR 3 HA -0.01 0.04 0.29 -0.75 4.56 4.13 1r9pA1 TYR 3 HB2 -0.00 -0.06 0.19 -0.04 3.06 3.14 1r9pA1 TYR 3 HB3 -0.00 0.01 0.00 -0.04 2.98 2.95 1r9pA1 TYR 3 HD2 -0.00 -0.03 0.01 -0.04 7.15 7.09 1r9pA1 TYR 3 HE2 -0.00 -0.00 -0.00 -0.04 6.85 6.80 1r9pA1 SER 4 H 0.14 -0.06 -0.09 -0.55 8.46 7.91 1r9pA1 SER 4 HA 0.06 -0.09 0.34 -0.75 4.49 4.04 1r9pA1 SER 4 HB2 0.04 -0.03 0.09 -0.04 3.95 4.00 1r9pA1 SER 4 HB3 0.05 -0.04 0.09 -0.04 3.93 3.99 1r9pA1 GLU 5 H 0.01 0.01 0.14 -0.55 8.60 8.21 1r9pA1 GLU 5 HA -0.01 0.26 0.87 -0.75 4.29 4.65 1r9pA1 GLU 5 HB2 -0.03 -0.05 0.24 -0.04 2.09 2.20 1r9pA1 GLU 5 HB3 -0.05 0.22 0.03 -0.04 1.99 2.14 1r9pA1 GLU 5 HG2 -0.02 0.02 0.08 -0.04 2.34 2.38 1r9pA1 GLU 5 HG3 -0.02 -0.06 0.05 -0.04 2.34 2.27 1r9pA1 LYS 6 H 0.01 0.04 -0.04 -0.55 8.42 7.87 1r9pA1 LYS 6 HA 0.00 0.27 0.94 -0.75 4.32 4.77 1r9pA1 LYS 6 HB2 0.01 -0.09 0.04 -0.04 1.87 1.78 1r9pA1 LYS 6 HB3 0.01 0.01 0.08 -0.04 1.79 1.84 1r9pA1 LYS 6 HG2 0.00 0.04 0.06 -0.04 1.46 1.52 1r9pA1 LYS 6 HG3 0.00 0.05 -0.22 -0.04 1.46 1.25 1r9pA1 LYS 6 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1r9pA1 LYS 6 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 1r9pA1 LYS 6 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1r9pA1 LYS 6 HE3 0.01 0.04 -0.03 -0.04 2.99 2.96 1r9pA1 VAL 7 H 0.01 -0.04 -0.04 -0.55 8.24 7.62 1r9pA1 VAL 7 HA 0.02 0.16 0.61 -0.75 4.13 4.16 1r9pA1 VAL 7 HB 0.01 0.11 0.07 -0.04 2.12 2.26 1r9pA1 VAL 7 HG13 0.02 0.04 0.08 -0.04 0.97 1.07 1r9pA1 VAL 7 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.85 1r9pA1 ILE 8 H 0.03 0.06 0.06 -0.55 8.25 7.86 1r9pA1 ILE 8 HA 0.08 -0.06 0.37 -0.75 4.18 3.82 1r9pA1 ILE 8 HB -0.01 0.20 -0.18 -0.04 1.89 1.86 1r9pA1 ILE 8 HG12 0.01 -0.08 -0.02 -0.04 1.49 1.35 1r9pA1 ILE 8 HG13 -0.02 0.14 -0.05 -0.04 1.21 1.24 1r9pA1 ILE 8 HG23 -0.01 -0.03 -0.05 -0.04 0.93 0.80 1r9pA1 ILE 8 HD13 -0.00 -0.01 -0.00 -0.04 0.88 0.83 1r9pA1 ASP 9 H 0.33 0.10 -0.04 -0.55 8.40 8.24 1r9pA1 ASP 9 HA -0.02 0.28 0.84 -0.75 4.63 4.99 1r9pA1 ASP 9 HB2 -0.01 -0.07 0.02 -0.04 2.71 2.61 1r9pA1 ASP 9 HB3 -0.22 0.00 0.19 -0.04 2.70 2.63 1r9pA1 HIS 10 H 0.16 -0.03 -0.14 -0.55 8.41 7.85 1r9pA1 HIS 10 HA 0.06 0.17 0.63 -0.75 4.63 4.74 1r9pA1 HIS 10 HB2 0.03 -0.02 -0.08 -0.04 3.26 3.15 1r9pA1 HIS 10 HB3 0.03 0.05 0.15 -0.04 3.20 3.38 1r9pA1 HIS 10 HD2 0.02 -0.00 0.02 -0.04 6.97 6.96 1r9pA1 HIS 10 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.63 1r9pA1 TYR 11 H 0.13 -0.11 -0.03 -0.55 8.29 7.73 1r9pA1 TYR 11 HA 0.02 -0.02 0.35 -0.75 4.56 4.17 1r9pA1 TYR 11 HB2 0.01 -0.06 -0.44 -0.04 3.06 2.54 1r9pA1 TYR 11 HB3 0.02 0.11 0.00 -0.04 2.98 3.07 1r9pA1 TYR 11 HD2 0.00 0.05 -0.11 -0.04 7.15 7.05 1r9pA1 TYR 11 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.80 1r9pA1 GLU 12 H -0.22 0.09 0.06 -0.55 8.60 7.98 1r9pA1 GLU 12 HA 0.02 -0.00 0.32 -0.75 4.29 3.87 1r9pA1 GLU 12 HB2 -0.06 -0.02 0.18 -0.04 2.09 2.15 1r9pA1 GLU 12 HB3 -0.00 0.03 0.03 -0.04 1.99 2.00 1r9pA1 GLU 12 HG2 -0.03 0.02 0.02 -0.04 2.34 2.30 1r9pA1 GLU 12 HG3 -0.09 -0.06 0.07 -0.04 2.34 2.21 1r9pA1 ASN 13 H 0.06 0.15 0.33 -0.55 8.53 8.52 1r9pA1 ASN 13 HA 0.08 0.15 0.90 -0.75 4.76 5.13 1r9pA1 ASN 13 HB2 0.08 0.09 0.18 -0.04 2.88 3.18 1r9pA1 ASN 13 HB3 0.04 0.04 -0.00 -0.04 2.79 2.82 1r9pA1 ASN 13 HD21 0.07 0.04 0.07 -0.04 7.03 7.17 1r9pA1 ASN 13 HD22 0.03 -0.10 -0.00 -0.04 7.74 7.62 1r9pA1 PRO 14 HA 0.01 0.02 0.44 -0.51 4.44 4.40 1r9pA1 PRO 14 HB2 -0.00 0.00 0.01 -0.04 2.28 2.25 1r9pA1 PRO 14 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 1r9pA1 PRO 14 HG2 0.00 0.04 0.11 -0.04 2.03 2.14 1r9pA1 PRO 14 HG3 0.01 0.04 0.09 -0.04 2.03 2.12 1r9pA1 PRO 14 HD2 0.03 0.10 0.25 -0.04 3.68 4.01 1r9pA1 PRO 14 HD3 0.03 0.19 0.21 -0.04 3.65 4.04 1r9pA1 ARG 15 H -0.00 0.11 0.12 -0.55 8.46 8.13 1r9pA1 ARG 15 HA -0.00 0.23 0.83 -0.75 4.34 4.64 1r9pA1 ARG 15 HB2 -0.00 0.07 -0.10 -0.04 1.90 1.83 1r9pA1 ARG 15 HB3 -0.01 -0.04 0.12 -0.04 1.80 1.84 1r9pA1 ARG 15 HG2 -0.01 -0.03 0.18 -0.04 1.67 1.77 1r9pA1 ARG 15 HG3 -0.01 0.05 0.09 -0.04 1.67 1.75 1r9pA1 ARG 15 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.18 1r9pA1 ARG 15 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.17 1r9pA1 ASN 16 H -0.01 0.12 -0.03 -0.55 8.53 8.07 1r9pA1 ASN 16 HA -0.01 0.20 0.84 -0.75 4.76 5.03 1r9pA1 ASN 16 HB2 -0.01 -0.01 0.01 -0.04 2.88 2.83 1r9pA1 ASN 16 HB3 -0.01 -0.04 0.13 -0.04 2.79 2.83 1r9pA1 ASN 16 HD21 -0.01 0.12 0.09 -0.04 7.03 7.19 1r9pA1 ASN 16 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 1r9pA1 VAL 17 H -0.01 0.13 0.05 -0.55 8.24 7.86 1r9pA1 VAL 17 HA -0.02 0.28 0.87 -0.75 4.13 4.50 1r9pA1 VAL 17 HB -0.02 -0.03 0.17 -0.04 2.12 2.20 1r9pA1 VAL 17 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.80 1r9pA1 VAL 17 HG23 -0.01 -0.07 0.10 -0.04 0.95 0.93 1r9pA1 GLY 18 H -0.02 0.10 0.12 -0.55 8.43 8.08 1r9pA1 GLY 18 HA2 -0.02 0.27 0.82 -0.51 4.01 4.56 1r9pA1 GLY 18 HA3 -0.03 0.01 0.27 -0.51 4.01 3.75 1r9pA1 SER 19 H -0.01 -0.01 -0.03 -0.55 8.46 7.86 1r9pA1 SER 19 HA -0.00 0.27 0.86 -0.75 4.49 4.86 1r9pA1 SER 19 HB2 0.00 0.11 -0.03 -0.04 3.95 4.00 1r9pA1 SER 19 HB3 -0.00 -0.00 0.00 -0.04 3.93 3.89 1r9pA1 LEU 20 H -0.00 0.10 0.10 -0.55 8.37 8.02 1r9pA1 LEU 20 HA -0.00 0.20 0.57 -0.75 4.35 4.36 1r9pA1 LEU 20 HB2 -0.00 -0.06 0.17 -0.04 1.64 1.71 1r9pA1 LEU 20 HB3 -0.00 0.07 0.00 -0.04 1.64 1.67 1r9pA1 LEU 20 HG -0.01 0.01 -0.09 -0.04 1.64 1.51 1r9pA1 LEU 20 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 1r9pA1 LEU 20 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.84 1r9pA1 ASP 21 H 0.00 0.00 0.12 -0.55 8.40 7.97 1r9pA1 ASP 21 HA -0.00 0.29 0.70 -0.75 4.63 4.86 1r9pA1 ASP 21 HB2 0.00 -0.05 0.04 -0.04 2.71 2.66 1r9pA1 ASP 21 HB3 0.00 0.07 0.17 -0.04 2.70 2.90 1r9pA1 LYS 22 H 0.00 0.01 -0.01 -0.55 8.42 7.87 1r9pA1 LYS 22 HA 0.01 0.01 0.35 -0.75 4.32 3.93 1r9pA1 LYS 22 HB2 0.01 0.18 0.02 -0.04 1.87 2.03 1r9pA1 LYS 22 HB3 0.01 0.00 0.11 -0.04 1.79 1.87 1r9pA1 LYS 22 HG2 0.00 -0.12 -0.24 -0.04 1.46 1.06 1r9pA1 LYS 22 HG3 0.00 0.11 -0.60 -0.04 1.46 0.93 1r9pA1 LYS 22 HD2 0.00 0.06 -0.09 -0.04 1.69 1.62 1r9pA1 LYS 22 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 1r9pA1 LYS 22 HE2 -0.00 -0.03 -0.07 -0.04 2.99 2.85 1r9pA1 LYS 22 HE3 -0.00 -0.01 -0.14 -0.04 2.99 2.80 1r9pA1 LYS 23 H 0.01 -0.20 -1.15 -0.55 8.42 6.53 1r9pA1 LYS 23 HA 0.01 0.14 0.45 -0.75 4.32 4.17 1r9pA1 LYS 23 HB2 0.01 -0.13 0.00 -0.04 1.87 1.71 1r9pA1 LYS 23 HB3 0.01 0.05 0.00 -0.04 1.79 1.82 1r9pA1 LYS 23 HG2 0.01 0.09 0.02 -0.04 1.46 1.53 1r9pA1 LYS 23 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1r9pA1 LYS 23 HD2 0.01 0.02 0.12 -0.04 1.69 1.80 1r9pA1 LYS 23 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 1r9pA1 LYS 23 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1r9pA1 LYS 23 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1r9pA1 ASP 24 H 0.02 -0.17 -0.78 -0.55 8.40 6.93 1r9pA1 ASP 24 HA 0.06 -0.00 0.31 -0.75 4.63 4.24 1r9pA1 ASP 24 HB2 0.03 0.08 -0.31 -0.04 2.71 2.47 1r9pA1 ASP 24 HB3 0.05 0.14 0.25 -0.04 2.70 3.10 1r9pA1 SER 25 H 0.12 0.21 0.19 -0.55 8.46 8.43 1r9pA1 SER 25 HA 0.14 0.11 0.36 -0.75 4.49 4.35 1r9pA1 SER 25 HB2 0.05 0.04 0.13 -0.04 3.95 4.13 1r9pA1 SER 25 HB3 0.06 -0.02 0.13 -0.04 3.93 4.06 1r9pA1 ASN 26 H 0.10 -0.20 -0.98 -0.55 8.53 6.91 1r9pA1 ASN 26 HA -0.25 0.02 0.28 -0.75 4.76 4.05 1r9pA1 ASN 26 HB2 -0.05 0.05 0.29 -0.04 2.88 3.12 1r9pA1 ASN 26 HB3 -0.04 0.04 0.24 -0.04 2.79 2.99 1r9pA1 ASN 26 HD21 0.00 -0.15 -0.25 -0.04 7.03 6.59 1r9pA1 ASN 26 HD22 0.02 0.04 -0.11 -0.04 7.74 7.64 1r9pA1 VAL 27 H 0.06 0.00 -0.07 -0.55 8.24 7.68 1r9pA1 VAL 27 HA -0.04 0.31 0.85 -0.75 4.13 4.50 1r9pA1 VAL 27 HB 0.02 -0.08 0.18 -0.04 2.12 2.19 1r9pA1 VAL 27 HG13 -0.00 0.00 0.04 -0.04 0.97 0.97 1r9pA1 VAL 27 HG23 -0.00 -0.00 -0.29 -0.04 0.95 0.62 1r9pA1 GLY 28 H -0.03 0.20 0.03 -0.55 8.43 8.08 1r9pA1 GLY 28 HA2 0.10 0.08 0.65 -0.51 4.01 4.33 1r9pA1 GLY 28 HA3 0.07 0.02 0.25 -0.51 4.01 3.85 1r9pA1 THR 29 H 0.05 0.19 0.26 -0.55 8.28 8.23 1r9pA1 THR 29 HA 0.03 0.22 0.99 -0.75 4.39 4.87 1r9pA1 THR 29 HB 0.03 -0.01 0.02 -0.04 4.32 4.32 1r9pA1 THR 29 HG23 0.02 0.00 -0.01 -0.04 1.22 1.19 1r9pA1 GLY 30 H 0.03 0.50 0.21 -0.55 8.43 8.63 1r9pA1 GLY 30 HA2 0.03 0.10 0.67 -0.51 4.01 4.31 1r9pA1 GLY 30 HA3 0.03 0.01 0.27 -0.51 4.01 3.81 1r9pA1 MET 31 H 0.02 0.20 0.05 -0.55 8.47 8.20 1r9pA1 MET 31 HA 0.03 0.27 1.08 -0.75 4.52 5.15 1r9pA1 MET 31 HB2 0.02 -0.01 -0.11 -0.04 2.15 2.01 1r9pA1 MET 31 HB3 0.02 -0.02 0.16 -0.04 2.03 2.15 1r9pA1 MET 31 HG2 0.02 -0.03 -0.17 -0.04 2.63 2.42 1r9pA1 MET 31 HG3 0.03 0.07 -0.10 -0.04 2.56 2.52 1r9pA1 MET 31 HE3 0.03 -0.00 -0.09 -0.04 2.10 1.99 1r9pA1 VAL 32 H 0.02 0.41 0.20 -0.55 8.24 8.33 1r9pA1 VAL 32 HA 0.02 0.19 0.90 -0.75 4.13 4.49 1r9pA1 VAL 32 HB 0.01 -0.01 0.12 -0.04 2.12 2.20 1r9pA1 VAL 32 HG13 0.02 0.01 -0.13 -0.04 0.97 0.83 1r9pA1 VAL 32 HG23 0.01 0.00 -0.06 -0.04 0.95 0.86 1r9pA1 GLY 33 H 0.01 0.23 0.23 -0.55 8.43 8.35 1r9pA1 GLY 33 HA2 0.00 0.20 0.92 -0.51 4.01 4.62 1r9pA1 GLY 33 HA3 0.01 0.04 0.24 -0.51 4.01 3.79 1r9pA1 ALA 34 H -0.01 0.38 0.08 -0.55 8.40 8.31 1r9pA1 ALA 34 HA 0.02 0.29 0.97 -0.75 4.34 4.86 1r9pA1 ALA 34 HB3 0.00 -0.02 0.06 -0.04 1.41 1.41 1r9pA1 PRO 35 HA 0.01 0.08 0.30 -0.51 4.44 4.32 1r9pA1 PRO 35 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 1r9pA1 PRO 35 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 1r9pA1 PRO 35 HG2 0.01 0.07 0.04 -0.04 2.03 2.12 1r9pA1 PRO 35 HG3 0.01 0.07 0.02 -0.04 2.03 2.09 1r9pA1 PRO 35 HD2 0.02 0.12 0.17 -0.04 3.68 3.95 1r9pA1 PRO 35 HD3 0.01 0.20 -0.20 -0.04 3.65 3.62 1r9pA1 ALA 36 H 0.05 -0.06 -0.86 -0.55 8.40 6.99 1r9pA1 ALA 36 HA 0.02 0.16 0.51 -0.75 4.34 4.27 1r9pA1 ALA 36 HB3 0.08 0.00 0.04 -0.04 1.41 1.48 1r9pA1 CYS 37 H 0.11 0.08 0.01 -0.55 8.50 8.15 1r9pA1 CYS 37 HA 0.04 0.25 0.71 -0.75 4.58 4.83 1r9pA1 CYS 37 HB2 0.02 -0.02 0.06 -0.04 2.97 3.00 1r9pA1 CYS 37 HB3 0.20 -0.00 0.03 -0.04 2.97 3.15 1r9pA1 GLY 38 H 0.01 0.16 -0.68 -0.55 8.43 7.37 1r9pA1 GLY 38 HA2 -0.02 -0.05 0.15 -0.51 4.01 3.59 1r9pA1 GLY 38 HA3 -0.03 0.06 0.25 -0.51 4.01 3.78 1r9pA1 ASP 39 H -0.03 0.08 -0.23 -0.55 8.40 7.67 1r9pA1 ASP 39 HA -0.16 0.33 0.94 -0.75 4.63 5.00 1r9pA1 ASP 39 HB2 -0.09 0.09 -0.19 -0.04 2.71 2.47 1r9pA1 ASP 39 HB3 -0.07 -0.12 -0.06 -0.04 2.70 2.41 1r9pA1 VAL 40 H -0.05 0.29 0.15 -0.55 8.24 8.08 1r9pA1 VAL 40 HA 0.01 0.14 0.92 -0.75 4.13 4.44 1r9pA1 VAL 40 HB 0.06 0.07 -0.05 -0.04 2.12 2.16 1r9pA1 VAL 40 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 1r9pA1 VAL 40 HG23 0.13 0.00 0.13 -0.04 0.95 1.18 1r9pA1 MET 41 H 0.02 0.54 0.23 -0.55 8.47 8.71 1r9pA1 MET 41 HA 0.06 0.17 0.94 -0.75 4.52 4.94 1r9pA1 MET 41 HB2 0.01 -0.09 -0.14 -0.04 2.15 1.89 1r9pA1 MET 41 HB3 0.01 -0.01 0.03 -0.04 2.03 2.02 1r9pA1 MET 41 HG2 0.03 -0.01 -0.32 -0.04 2.63 2.29 1r9pA1 MET 41 HG3 0.05 0.05 -0.24 -0.04 2.56 2.38 1r9pA1 MET 41 HE3 0.02 0.01 -0.14 -0.04 2.10 1.96 1r9pA1 GLN 42 H 0.06 0.69 0.25 -0.55 8.47 8.92 1r9pA1 GLN 42 HA 0.03 0.20 1.14 -0.75 4.36 4.98 1r9pA1 GLN 42 HB2 0.03 -0.04 -0.01 -0.04 2.15 2.09 1r9pA1 GLN 42 HB3 0.03 0.05 0.19 -0.04 2.02 2.24 1r9pA1 GLN 42 HG2 0.01 -0.05 -0.30 -0.04 2.40 2.03 1r9pA1 GLN 42 HG3 0.02 0.12 -0.06 -0.04 2.39 2.43 1r9pA1 GLN 42 HE21 -0.01 0.01 -0.08 -0.04 6.97 6.84 1r9pA1 GLN 42 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.56 1r9pA1 LEU 43 H 0.04 0.59 0.33 -0.55 8.37 8.78 1r9pA1 LEU 43 HA 0.08 0.18 0.91 -0.75 4.35 4.76 1r9pA1 LEU 43 HB2 0.05 -0.06 -0.05 -0.04 1.64 1.54 1r9pA1 LEU 43 HB3 0.04 -0.03 -0.01 -0.04 1.64 1.61 1r9pA1 LEU 43 HG 0.06 -0.01 0.01 -0.04 1.64 1.66 1r9pA1 LEU 43 HD13 0.09 0.00 -0.03 -0.04 0.93 0.95 1r9pA1 LEU 43 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.72 1r9pA1 GLN 44 H 0.07 0.51 0.20 -0.55 8.47 8.70 1r9pA1 GLN 44 HA 0.03 0.17 0.89 -0.75 4.36 4.69 1r9pA1 GLN 44 HB2 0.01 -0.01 -0.12 -0.04 2.15 1.99 1r9pA1 GLN 44 HB3 0.01 0.01 0.00 -0.04 2.02 2.00 1r9pA1 GLN 44 HG2 0.01 0.14 -0.05 -0.04 2.40 2.46 1r9pA1 GLN 44 HG3 -0.00 -0.08 -0.15 -0.04 2.39 2.11 1r9pA1 GLN 44 HE21 -0.00 -0.13 -0.34 -0.04 6.97 6.46 1r9pA1 GLN 44 HE22 0.00 -0.10 -0.17 -0.04 7.69 7.39 1r9pA1 ILE 45 H 0.02 0.51 0.24 -0.55 8.25 8.47 1r9pA1 ILE 45 HA 0.02 0.21 1.02 -0.75 4.18 4.67 1r9pA1 ILE 45 HB -0.01 -0.12 0.05 -0.04 1.89 1.77 1r9pA1 ILE 45 HG12 0.03 0.02 -0.18 -0.04 1.49 1.32 1r9pA1 ILE 45 HG13 0.03 0.03 -0.03 -0.04 1.21 1.20 1r9pA1 ILE 45 HG23 -0.01 0.01 0.04 -0.04 0.93 0.93 1r9pA1 ILE 45 HD13 0.03 -0.00 -0.02 -0.04 0.88 0.85 1r9pA1 LYS 46 H -0.01 0.49 0.36 -0.55 8.42 8.70 1r9pA1 LYS 46 HA -0.05 0.20 1.05 -0.75 4.32 4.77 1r9pA1 LYS 46 HB2 -0.01 0.03 -0.16 -0.04 1.87 1.69 1r9pA1 LYS 46 HB3 -0.02 -0.14 0.08 -0.04 1.79 1.67 1r9pA1 LYS 46 HG2 -0.03 0.09 0.01 -0.04 1.46 1.49 1r9pA1 LYS 46 HG3 -0.02 -0.02 0.08 -0.04 1.46 1.46 1r9pA1 LYS 46 HD2 -0.01 0.05 -0.12 -0.04 1.69 1.57 1r9pA1 LYS 46 HD3 -0.01 -0.04 -0.13 -0.04 1.68 1.46 1r9pA1 LYS 46 HE2 -0.01 -0.02 -0.14 -0.04 2.99 2.78 1r9pA1 LYS 46 HE3 -0.01 0.01 -0.10 -0.04 2.99 2.85 1r9pA1 VAL 47 H -0.11 0.57 0.21 -0.55 8.24 8.36 1r9pA1 VAL 47 HA -0.08 0.19 1.01 -0.75 4.13 4.50 1r9pA1 VAL 47 HB -0.19 0.01 -0.10 -0.04 2.12 1.80 1r9pA1 VAL 47 HG13 -0.13 -0.01 -0.50 -0.04 0.97 0.28 1r9pA1 VAL 47 HG23 -0.41 0.02 -0.17 -0.04 0.95 0.34 1r9pA1 ASP 48 H -0.04 0.41 0.27 -0.55 8.40 8.49 1r9pA1 ASP 48 HA -0.03 0.12 0.54 -0.75 4.63 4.51 1r9pA1 ASP 48 HB2 -0.02 -0.07 -0.27 -0.04 2.71 2.31 1r9pA1 ASP 48 HB3 -0.01 0.02 -0.04 -0.04 2.70 2.62 1r9pA1 ASP 49 H -0.02 0.16 0.17 -0.55 8.40 8.16 1r9pA1 ASP 49 HA -0.01 0.14 0.40 -0.75 4.63 4.41 1r9pA1 ASP 49 HB2 -0.01 -0.03 -0.00 -0.04 2.71 2.63 1r9pA1 ASP 49 HB3 -0.01 0.06 0.19 -0.04 2.70 2.89 1r9pA1 ASN 50 H -0.01 1.31 -0.18 -0.55 8.53 9.10 1r9pA1 ASN 50 HA 0.00 0.06 0.33 -0.75 4.76 4.40 1r9pA1 ASN 50 HB2 -0.00 0.09 0.47 -0.04 2.88 3.40 1r9pA1 ASN 50 HB3 0.00 -0.03 0.16 -0.04 2.79 2.89 1r9pA1 ASN 50 HD21 -0.00 0.05 -0.01 -0.04 7.03 7.03 1r9pA1 ASN 50 HD22 -0.00 -0.06 -0.10 -0.04 7.74 7.54 1r9pA1 GLY 51 H -0.02 0.11 -0.14 -0.55 8.43 7.84 1r9pA1 GLY 51 HA2 -0.03 0.02 0.25 -0.51 4.01 3.75 1r9pA1 GLY 51 HA3 0.01 0.16 0.49 -0.51 4.01 4.16 1r9pA1 ILE 52 H -0.02 0.04 -1.11 -0.55 8.25 6.61 1r9pA1 ILE 52 HA -0.02 0.09 0.59 -0.75 4.18 4.08 1r9pA1 ILE 52 HB -0.01 -0.07 -0.14 -0.04 1.89 1.63 1r9pA1 ILE 52 HG12 -0.01 0.06 -0.31 -0.04 1.49 1.19 1r9pA1 ILE 52 HG13 -0.01 0.10 -0.04 -0.04 1.21 1.22 1r9pA1 ILE 52 HG23 -0.01 0.03 -0.38 -0.04 0.93 0.52 1r9pA1 ILE 52 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.66 1r9pA1 ILE 53 H -0.02 0.60 0.10 -0.55 8.25 8.38 1r9pA1 ILE 53 HA -0.04 0.21 0.64 -0.75 4.18 4.23 1r9pA1 ILE 53 HB -0.00 -0.16 0.21 -0.04 1.89 1.90 1r9pA1 ILE 53 HG12 -0.03 -0.04 -0.05 -0.04 1.49 1.33 1r9pA1 ILE 53 HG13 -0.02 -0.05 -0.01 -0.04 1.21 1.09 1r9pA1 ILE 53 HG23 0.00 0.01 0.06 -0.04 0.93 0.96 1r9pA1 ILE 53 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 1r9pA1 GLU 54 H -0.03 0.20 0.46 -0.55 8.60 8.68 1r9pA1 GLU 54 HA -0.01 0.04 0.38 -0.75 4.29 3.95 1r9pA1 GLU 54 HB2 -0.02 -0.30 0.12 -0.04 2.09 1.85 1r9pA1 GLU 54 HB3 -0.01 0.07 -0.06 -0.04 1.99 1.95 1r9pA1 GLU 54 HG2 -0.00 0.06 0.01 -0.04 2.34 2.36 1r9pA1 GLU 54 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.35 1r9pA1 ASP 55 H -0.01 0.31 -0.16 -0.55 8.40 8.00 1r9pA1 ASP 55 HA 0.02 0.12 0.46 -0.75 4.63 4.48 1r9pA1 ASP 55 HB2 0.01 -0.11 -0.37 -0.04 2.71 2.20 1r9pA1 ASP 55 HB3 0.02 -0.00 -0.08 -0.04 2.70 2.60 1r9pA1 ALA 56 H 0.05 0.25 0.18 -0.55 8.40 8.33 1r9pA1 ALA 56 HA 0.04 0.14 0.91 -0.75 4.34 4.68 1r9pA1 ALA 56 HB3 0.07 -0.01 0.05 -0.04 1.41 1.48 1r9pA1 LYS 57 H 0.06 0.61 0.37 -0.55 8.42 8.91 1r9pA1 LYS 57 HA 0.10 0.19 0.97 -0.75 4.32 4.83 1r9pA1 LYS 57 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.87 1r9pA1 LYS 57 HB3 -0.12 0.03 0.11 -0.04 1.79 1.77 1r9pA1 LYS 57 HG2 0.01 -0.10 -0.29 -0.04 1.46 1.04 1r9pA1 LYS 57 HG3 -0.03 0.02 -0.00 -0.04 1.46 1.41 1r9pA1 LYS 57 HD2 -0.09 0.00 0.01 -0.04 1.69 1.58 1r9pA1 LYS 57 HD3 -0.08 0.03 0.08 -0.04 1.68 1.67 1r9pA1 LYS 57 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1r9pA1 LYS 57 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.93 1r9pA1 PHE 58 H -0.52 0.23 0.24 -0.55 8.34 7.73 1r9pA1 PHE 58 HA 0.01 0.20 0.87 -0.75 4.62 4.95 1r9pA1 PHE 58 HB2 0.01 -0.13 0.03 -0.04 3.15 3.02 1r9pA1 PHE 58 HB3 0.01 0.08 -0.15 -0.04 3.06 2.95 1r9pA1 PHE 58 HD2 0.01 -0.03 -0.18 -0.04 7.28 7.03 1r9pA1 PHE 58 HE2 0.00 0.03 -0.02 -0.04 7.38 7.36 1r9pA1 PHE 58 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 1r9pA1 LYS 59 H 0.16 0.15 0.06 -0.55 8.42 8.24 1r9pA1 LYS 59 HA -0.02 0.05 0.52 -0.75 4.32 4.11 1r9pA1 LYS 59 HB2 -0.07 0.05 -0.41 -0.04 1.87 1.40 1r9pA1 LYS 59 HB3 -0.00 -0.07 0.15 -0.04 1.79 1.83 1r9pA1 LYS 59 HG2 -0.14 0.08 0.18 -0.04 1.46 1.53 1r9pA1 LYS 59 HG3 -0.09 -0.03 0.01 -0.04 1.46 1.31 1r9pA1 LYS 59 HD2 -0.03 -0.04 -0.12 -0.04 1.69 1.46 1r9pA1 LYS 59 HD3 -0.04 -0.02 -0.10 -0.04 1.68 1.48 1r9pA1 LYS 59 HE2 -0.12 0.02 -0.01 -0.04 2.99 2.84 1r9pA1 LYS 59 HE3 -0.15 -0.02 -0.04 -0.04 2.99 2.73 1r9pA1 THR 60 H 0.15 0.27 0.15 -0.55 8.28 8.30 1r9pA1 THR 60 HA 0.17 0.39 0.82 -0.75 4.39 5.01 1r9pA1 THR 60 HB 0.09 -0.04 -0.21 -0.04 4.32 4.13 1r9pA1 THR 60 HG23 0.09 -0.03 -0.16 -0.04 1.22 1.07 1r9pA1 TYR 61 H 0.26 0.32 0.16 -0.55 8.29 8.49 1r9pA1 TYR 61 HA 0.01 0.00 0.60 -0.75 4.56 4.42 1r9pA1 TYR 61 HB2 0.01 0.03 0.08 -0.04 3.06 3.14 1r9pA1 TYR 61 HB3 0.02 0.06 -0.29 -0.04 2.98 2.73 1r9pA1 TYR 61 HD2 0.01 -0.04 0.02 -0.04 7.15 7.09 1r9pA1 TYR 61 HE2 0.00 0.01 0.02 -0.04 6.85 6.84 1r9pA1 GLY 62 H -0.04 0.18 0.08 -0.55 8.43 8.11 1r9pA1 GLY 62 HA2 -0.27 0.08 0.41 -0.51 4.01 3.72 1r9pA1 GLY 62 HA3 -0.27 0.19 0.66 -0.51 4.01 4.09 1r9pA1 CYS 63 H -0.07 -0.02 0.04 -0.55 8.50 7.90 1r9pA1 CYS 63 HA -0.01 0.26 0.57 -0.75 4.58 4.65 1r9pA1 CYS 63 HB2 -0.07 0.04 0.12 -0.04 2.97 3.02 1r9pA1 CYS 63 HB3 -0.04 -0.39 0.07 -0.04 2.97 2.57 1r9pA1 GLY 64 H 0.01 0.19 0.12 -0.55 8.43 8.20 1r9pA1 GLY 64 HA2 0.00 0.24 0.75 -0.51 4.01 4.49 1r9pA1 GLY 64 HA3 0.00 0.10 0.40 -0.51 4.01 4.00 1r9pA1 SER 65 H -0.01 -0.07 -0.53 -0.55 8.46 7.31 1r9pA1 SER 65 HA -0.01 0.23 0.48 -0.75 4.49 4.43 1r9pA1 SER 65 HB2 0.00 0.14 -0.35 -0.04 3.95 3.70 1r9pA1 SER 65 HB3 -0.01 -0.10 -0.04 -0.04 3.93 3.74 1r9pA1 ALA 66 H -0.04 0.10 0.05 -0.55 8.40 7.96 1r9pA1 ALA 66 HA -0.06 0.07 0.35 -0.75 4.34 3.95 1r9pA1 ALA 66 HB3 -0.07 0.04 -0.00 -0.04 1.41 1.34 1r9pA1 ILE 67 H -0.01 0.02 -0.46 -0.55 8.25 7.25 1r9pA1 ILE 67 HA 0.04 0.10 0.26 -0.75 4.18 3.83 1r9pA1 ILE 67 HB 0.01 0.03 -0.11 -0.04 1.89 1.79 1r9pA1 ILE 67 HG12 0.08 0.08 0.10 -0.04 1.49 1.70 1r9pA1 ILE 67 HG13 0.02 -0.24 0.02 -0.04 1.21 0.97 1r9pA1 ILE 67 HG23 0.05 0.03 0.04 -0.04 0.93 1.01 1r9pA1 ILE 67 HD13 0.03 0.00 0.03 -0.04 0.88 0.90 1r9pA1 ALA 68 H -0.03 0.55 -0.77 -0.55 8.40 7.60 1r9pA1 ALA 68 HA -0.06 0.16 0.75 -0.75 4.34 4.44 1r9pA1 ALA 68 HB3 -0.05 0.01 0.04 -0.04 1.41 1.36 1r9pA1 SER 69 H -0.07 0.18 0.09 -0.55 8.46 8.12 1r9pA1 SER 69 HA -0.14 0.05 0.35 -0.75 4.49 4.00 1r9pA1 SER 69 HB2 -0.09 -0.01 0.03 -0.04 3.95 3.84 1r9pA1 SER 69 HB3 -0.08 -0.05 0.10 -0.04 3.93 3.87 1r9pA1 SER 70 H -0.08 0.42 -0.42 -0.55 8.46 7.83 1r9pA1 SER 70 HA -0.13 -0.00 0.26 -0.75 4.49 3.87 1r9pA1 SER 70 HB2 -0.08 -0.02 -0.07 -0.04 3.95 3.74 1r9pA1 SER 70 HB3 0.01 -0.06 -0.05 -0.04 3.93 3.79 1r9pA1 SER 71 H -0.21 0.28 -0.37 -0.55 8.46 7.62 1r9pA1 SER 71 HA -0.45 0.04 0.38 -0.75 4.49 3.71 1r9pA1 SER 71 HB2 -0.15 0.15 0.23 -0.04 3.95 4.14 1r9pA1 SER 71 HB3 -0.14 -0.01 -0.03 -0.04 3.93 3.71 1r9pA1 LEU 72 H -0.21 0.36 -0.21 -0.55 8.37 7.77 1r9pA1 LEU 72 HA -0.27 0.09 0.40 -0.75 4.35 3.81 1r9pA1 LEU 72 HB2 -0.28 0.03 0.07 -0.04 1.64 1.42 1r9pA1 LEU 72 HB3 -0.31 -0.11 0.20 -0.04 1.64 1.38 1r9pA1 LEU 72 HG -1.03 -0.01 -0.14 -0.04 1.64 0.42 1r9pA1 LEU 72 HD13 -0.49 0.02 -0.06 -0.04 0.93 0.36 1r9pA1 LEU 72 HD23 -0.73 -0.01 -0.06 -0.04 0.89 0.05 1r9pA1 ILE 73 H -0.19 0.38 0.08 -0.55 8.25 7.96 1r9pA1 ILE 73 HA 0.02 -0.02 0.29 -0.75 4.18 3.73 1r9pA1 ILE 73 HB -0.05 -0.06 0.07 -0.04 1.89 1.81 1r9pA1 ILE 73 HG12 0.02 0.07 -0.28 -0.04 1.49 1.26 1r9pA1 ILE 73 HG13 0.05 -0.03 0.05 -0.04 1.21 1.25 1r9pA1 ILE 73 HG23 -0.09 -0.02 -0.08 -0.04 0.93 0.70 1r9pA1 ILE 73 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.77 1r9pA1 THR 74 H -0.16 0.26 -1.02 -0.55 8.28 6.80 1r9pA1 THR 74 HA 0.00 0.02 0.46 -0.75 4.39 4.13 1r9pA1 THR 74 HB -0.16 -0.04 -0.03 -0.04 4.32 4.05 1r9pA1 THR 74 HG23 -0.48 -0.10 -0.12 -0.04 1.22 0.48 1r9pA1 GLU 75 H -0.06 0.61 0.10 -0.55 8.60 8.71 1r9pA1 GLU 75 HA 0.07 0.06 0.57 -0.75 4.29 4.24 1r9pA1 GLU 75 HB2 0.05 0.02 0.15 -0.04 2.09 2.26 1r9pA1 GLU 75 HB3 0.11 -0.08 0.18 -0.04 1.99 2.16 1r9pA1 GLU 75 HG2 -0.06 0.04 0.11 -0.04 2.34 2.39 1r9pA1 GLU 75 HG3 -0.03 -0.08 0.05 -0.04 2.34 2.24 1r9pA1 TRP 76 H 0.21 0.19 -0.74 -0.55 7.97 7.08 1r9pA1 TRP 76 HA -0.02 0.18 0.84 -0.75 4.62 4.87 1r9pA1 TRP 76 HB2 -0.03 0.05 -0.15 -0.04 3.23 3.06 1r9pA1 TRP 76 HB3 -0.02 -0.06 -0.12 -0.04 3.23 2.99 1r9pA1 TRP 76 HD1 -0.02 0.18 -0.45 -0.04 7.22 6.89 1r9pA1 TRP 76 HE1 -0.02 0.00 -0.06 -0.04 10.20 10.09 1r9pA1 TRP 76 HE3 -0.01 -0.02 -0.07 -0.04 7.59 7.44 1r9pA1 TRP 76 HZ2 -0.01 0.02 -0.04 -0.04 7.44 7.37 1r9pA1 TRP 76 HZ3 -0.01 -0.04 -0.07 -0.04 7.13 6.97 1r9pA1 TRP 76 HH2 -0.01 0.00 -0.05 -0.04 7.19 7.09 1r9pA1 VAL 77 H 0.16 0.40 -0.13 -0.55 8.24 8.11 1r9pA1 VAL 77 HA 0.06 0.09 0.78 -0.75 4.13 4.31 1r9pA1 VAL 77 HB 0.06 -0.13 0.16 -0.04 2.12 2.17 1r9pA1 VAL 77 HG13 0.12 0.02 -0.02 -0.04 0.97 1.05 1r9pA1 VAL 77 HG23 0.07 -0.00 0.13 -0.04 0.95 1.10 1r9pA1 LYS 78 H 0.05 0.28 -0.57 -0.55 8.42 7.62 1r9pA1 LYS 78 HA 0.03 0.12 0.90 -0.75 4.32 4.63 1r9pA1 LYS 78 HB2 0.06 0.17 0.01 -0.04 1.87 2.07 1r9pA1 LYS 78 HB3 0.04 -0.02 0.08 -0.04 1.79 1.85 1r9pA1 LYS 78 HG2 0.04 -0.08 0.04 -0.04 1.46 1.42 1r9pA1 LYS 78 HG3 0.06 0.08 0.04 -0.04 1.46 1.60 1r9pA1 LYS 78 HD2 0.06 0.03 0.02 -0.04 1.69 1.75 1r9pA1 LYS 78 HD3 0.05 -0.03 0.03 -0.04 1.68 1.69 1r9pA1 LYS 78 HE2 0.11 0.11 0.09 -0.04 2.99 3.26 1r9pA1 LYS 78 HE3 0.10 -0.05 0.04 -0.04 2.99 3.04 1r9pA1 GLY 79 H 0.01 0.27 0.10 -0.55 8.43 8.27 1r9pA1 GLY 79 HA2 -0.00 0.12 0.28 -0.51 4.01 3.90 1r9pA1 GLY 79 HA3 -0.00 0.14 0.68 -0.51 4.01 4.32 1r9pA1 LYS 80 H -0.00 0.01 -0.32 -0.55 8.42 7.56 1r9pA1 LYS 80 HA -0.02 0.22 0.72 -0.75 4.32 4.47 1r9pA1 LYS 80 HB2 -0.01 -0.03 -0.05 -0.04 1.87 1.74 1r9pA1 LYS 80 HB3 -0.03 -0.10 0.12 -0.04 1.79 1.73 1r9pA1 LYS 80 HG2 -0.03 -0.01 -0.36 -0.04 1.46 1.02 1r9pA1 LYS 80 HG3 -0.06 0.25 0.01 -0.04 1.46 1.62 1r9pA1 LYS 80 HD2 -0.07 -0.10 0.01 -0.04 1.69 1.49 1r9pA1 LYS 80 HD3 -0.05 0.08 -0.19 -0.04 1.68 1.48 1r9pA1 LYS 80 HE2 -0.10 0.09 -0.05 -0.04 2.99 2.89 1r9pA1 LYS 80 HE3 -0.17 -0.03 -0.01 -0.04 2.99 2.75 1r9pA1 SER 81 H -0.02 0.15 0.15 -0.55 8.46 8.19 1r9pA1 SER 81 HA -0.01 0.19 0.70 -0.75 4.49 4.62 1r9pA1 SER 81 HB2 -0.01 0.16 0.07 -0.04 3.95 4.13 1r9pA1 SER 81 HB3 -0.01 -0.01 0.14 -0.04 3.93 4.01 1r9pA1 LEU 82 H 0.01 0.34 0.19 -0.55 8.37 8.36 1r9pA1 LEU 82 HA 0.02 0.06 0.39 -0.75 4.35 4.07 1r9pA1 LEU 82 HB2 0.04 0.05 0.09 -0.04 1.64 1.78 1r9pA1 LEU 82 HB3 0.05 0.03 0.06 -0.04 1.64 1.74 1r9pA1 LEU 82 HG -0.02 0.03 0.07 -0.04 1.64 1.68 1r9pA1 LEU 82 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 1r9pA1 LEU 82 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1r9pA1 GLU 83 H 0.01 0.04 -0.46 -0.55 8.60 7.64 1r9pA1 GLU 83 HA 0.02 0.14 0.33 -0.75 4.29 4.03 1r9pA1 GLU 83 HB2 0.01 0.02 0.04 -0.04 2.09 2.13 1r9pA1 GLU 83 HB3 0.00 -0.05 -0.02 -0.04 1.99 1.89 1r9pA1 GLU 83 HG2 0.00 0.02 -0.26 -0.04 2.34 2.06 1r9pA1 GLU 83 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1r9pA1 GLU 84 H 0.00 0.27 -0.37 -0.55 8.60 7.96 1r9pA1 GLU 84 HA -0.00 0.16 0.59 -0.75 4.29 4.28 1r9pA1 GLU 84 HB2 -0.02 0.04 0.09 -0.04 2.09 2.16 1r9pA1 GLU 84 HB3 -0.04 0.04 -0.02 -0.04 1.99 1.94 1r9pA1 GLU 84 HG2 -0.03 0.05 -0.11 -0.04 2.34 2.21 1r9pA1 GLU 84 HG3 -0.03 -0.09 -0.02 -0.04 2.34 2.16 1r9pA1 ALA 85 H 0.02 0.28 -0.08 -0.55 8.40 8.08 1r9pA1 ALA 85 HA 0.06 0.07 0.44 -0.75 4.34 4.16 1r9pA1 ALA 85 HB3 0.04 0.00 0.06 -0.04 1.41 1.46 1r9pA1 GLY 86 H 0.03 0.59 -0.26 -0.55 8.43 8.25 1r9pA1 GLY 86 HA2 0.04 0.06 0.59 -0.51 4.01 4.19 1r9pA1 GLY 86 HA3 0.04 0.03 0.32 -0.51 4.01 3.89 1r9pA1 ALA 87 H 0.04 0.21 -0.47 -0.55 8.40 7.63 1r9pA1 ALA 87 HA 0.03 0.07 0.51 -0.75 4.34 4.19 1r9pA1 ALA 87 HB3 0.02 0.07 -0.12 -0.04 1.41 1.35 1r9pA1 ILE 88 H 0.06 0.32 0.09 -0.55 8.25 8.16 1r9pA1 ILE 88 HA 0.09 0.03 0.34 -0.75 4.18 3.89 1r9pA1 ILE 88 HB 0.15 -0.10 0.13 -0.04 1.89 2.03 1r9pA1 ILE 88 HG12 0.07 -0.13 0.14 -0.04 1.49 1.53 1r9pA1 ILE 88 HG13 0.07 0.04 -0.09 -0.04 1.21 1.19 1r9pA1 ILE 88 HG23 0.17 0.08 0.09 -0.04 0.93 1.23 1r9pA1 ILE 88 HD13 0.11 -0.01 0.08 -0.04 0.88 1.03 1r9pA1 LYS 89 H 0.05 -0.13 -1.24 -0.55 8.42 6.54 1r9pA1 LYS 89 HA 0.03 0.02 0.23 -0.75 4.32 3.85 1r9pA1 LYS 89 HB2 0.04 0.15 -0.31 -0.04 1.87 1.71 1r9pA1 LYS 89 HB3 0.03 -0.34 0.22 -0.04 1.79 1.65 1r9pA1 LYS 89 HG2 0.02 -0.06 0.06 -0.04 1.46 1.44 1r9pA1 LYS 89 HG3 0.03 0.08 0.02 -0.04 1.46 1.56 1r9pA1 LYS 89 HD2 0.03 0.18 0.01 -0.04 1.69 1.86 1r9pA1 LYS 89 HD3 0.02 -0.09 -0.00 -0.04 1.68 1.57 1r9pA1 LYS 89 HE2 0.02 0.04 0.02 -0.04 2.99 3.03 1r9pA1 LYS 89 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1r9pA1 ASN 90 H 0.02 0.13 0.19 -0.55 8.53 8.33 1r9pA1 ASN 90 HA 0.01 0.20 0.74 -0.75 4.76 4.96 1r9pA1 ASN 90 HB2 0.01 -0.00 -0.17 -0.04 2.88 2.68 1r9pA1 ASN 90 HB3 0.01 0.01 0.05 -0.04 2.79 2.82 1r9pA1 ASN 90 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.94 1r9pA1 ASN 90 HD22 0.02 0.05 -0.05 -0.04 7.74 7.71 1r9pA1 SER 91 H 0.02 0.06 0.10 -0.55 8.46 8.09 1r9pA1 SER 91 HA 0.01 0.09 0.46 -0.75 4.49 4.30 1r9pA1 SER 91 HB2 0.02 0.02 0.10 -0.04 3.95 4.05 1r9pA1 SER 91 HB3 0.02 -0.02 0.12 -0.04 3.93 4.01 1r9pA1 GLN 92 H 0.03 0.17 -0.37 -0.55 8.47 7.76 1r9pA1 GLN 92 HA 0.05 0.10 0.47 -0.75 4.36 4.23 1r9pA1 GLN 92 HB2 0.07 0.04 0.12 -0.04 2.15 2.33 1r9pA1 GLN 92 HB3 0.10 0.05 0.22 -0.04 2.02 2.35 1r9pA1 GLN 92 HG2 0.24 0.00 -0.04 -0.04 2.40 2.56 1r9pA1 GLN 92 HG3 0.13 -0.04 -0.02 -0.04 2.39 2.42 1r9pA1 GLN 92 HE21 0.06 -0.06 -0.05 -0.04 6.97 6.88 1r9pA1 GLN 92 HE22 0.05 0.01 -0.04 -0.04 7.69 7.66 1r9pA1 ILE 93 H 0.03 0.34 -0.05 -0.55 8.25 8.02 1r9pA1 ILE 93 HA -0.15 0.07 0.32 -0.75 4.18 3.67 1r9pA1 ILE 93 HB -0.03 0.09 0.12 -0.04 1.89 2.03 1r9pA1 ILE 93 HG12 -0.13 -0.05 -0.08 -0.04 1.49 1.19 1r9pA1 ILE 93 HG13 -0.26 0.03 0.06 -0.04 1.21 0.99 1r9pA1 ILE 93 HG23 -0.03 0.01 -0.04 -0.04 0.93 0.82 1r9pA1 ILE 93 HD13 -0.11 -0.01 0.02 -0.04 0.88 0.74 1r9pA1 ALA 94 H -0.02 0.32 -0.55 -0.55 8.40 7.60 1r9pA1 ALA 94 HA -0.04 -0.04 0.41 -0.75 4.34 3.92 1r9pA1 ALA 94 HB3 -0.00 0.08 0.10 -0.04 1.41 1.54 1r9pA1 GLU 95 H -0.01 0.45 -0.17 -0.55 8.60 8.33 1r9pA1 GLU 95 HA -0.01 -0.02 0.44 -0.75 4.29 3.95 1r9pA1 GLU 95 HB2 0.01 -0.03 0.16 -0.04 2.09 2.19 1r9pA1 GLU 95 HB3 0.02 0.13 0.19 -0.04 1.99 2.29 1r9pA1 GLU 95 HG2 0.02 0.03 -0.23 -0.04 2.34 2.12 1r9pA1 GLU 95 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 1r9pA1 GLU 96 H -0.05 0.36 -0.42 -0.55 8.60 7.95 1r9pA1 GLU 96 HA -0.04 0.05 0.41 -0.75 4.29 3.95 1r9pA1 GLU 96 HB2 -0.18 -0.02 0.04 -0.04 2.09 1.89 1r9pA1 GLU 96 HB3 -0.30 0.01 -0.01 -0.04 1.99 1.65 1r9pA1 GLU 96 HG2 -0.04 -0.00 0.02 -0.04 2.34 2.28 1r9pA1 GLU 96 HG3 -0.69 -0.05 -0.03 -0.04 2.34 1.53 1r9pA1 LEU 97 H -0.08 0.30 -0.27 -0.55 8.37 7.78 1r9pA1 LEU 97 HA -0.09 0.12 0.68 -0.75 4.35 4.31 1r9pA1 LEU 97 HB2 -0.07 0.02 0.13 -0.04 1.64 1.68 1r9pA1 LEU 97 HB3 -0.06 -0.06 -0.09 -0.04 1.64 1.39 1r9pA1 LEU 97 HG -0.16 0.04 -0.10 -0.04 1.64 1.38 1r9pA1 LEU 97 HD13 -0.10 -0.05 -0.07 -0.04 0.93 0.67 1r9pA1 LEU 97 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.69 1r9pA1 GLU 98 H -0.04 0.66 0.10 -0.55 8.60 8.77 1r9pA1 GLU 98 HA -0.01 -0.03 0.31 -0.75 4.29 3.81 1r9pA1 GLU 98 HB2 -0.02 0.06 -0.51 -0.04 2.09 1.58 1r9pA1 GLU 98 HB3 -0.02 0.03 0.38 -0.04 1.99 2.34 1r9pA1 GLU 98 HG2 -0.01 -0.08 0.01 -0.04 2.34 2.23 1r9pA1 GLU 98 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.31 1r9pA1 LEU 99 H -0.01 0.13 0.06 -0.55 8.37 8.00 1r9pA1 LEU 99 HA -0.01 0.25 0.90 -0.75 4.35 4.74 1r9pA1 LEU 99 HB2 0.01 -0.03 -0.01 -0.04 1.64 1.56 1r9pA1 LEU 99 HB3 -0.01 0.03 -0.16 -0.04 1.64 1.46 1r9pA1 LEU 99 HG 0.00 0.04 0.00 -0.04 1.64 1.65 1r9pA1 LEU 99 HD13 0.02 -0.05 -0.16 -0.04 0.93 0.71 1r9pA1 LEU 99 HD23 -0.03 -0.04 -0.02 -0.04 0.89 0.76 1r9pA1 PRO 100 HA -0.00 0.11 0.30 -0.51 4.44 4.34 1r9pA1 PRO 100 HB2 -0.00 -0.12 -0.09 -0.04 2.28 2.02 1r9pA1 PRO 100 HB3 -0.01 0.05 0.10 -0.04 2.02 2.11 1r9pA1 PRO 100 HG2 -0.00 0.03 0.05 -0.04 2.03 2.06 1r9pA1 PRO 100 HG3 -0.00 0.10 0.08 -0.04 2.03 2.16 1r9pA1 PRO 100 HD2 0.00 0.07 0.17 -0.04 3.68 3.89 1r9pA1 PRO 100 HD3 -0.00 0.26 0.18 -0.04 3.65 4.04 1r9pA1 PRO 101 HA 0.01 0.17 0.51 -0.51 4.44 4.62 1r9pA1 PRO 101 HB2 -0.01 0.04 0.02 -0.04 2.28 2.30 1r9pA1 PRO 101 HB3 -0.00 0.10 0.12 -0.04 2.02 2.19 1r9pA1 PRO 101 HG2 -0.01 -0.04 0.16 -0.04 2.03 2.10 1r9pA1 PRO 101 HG3 -0.01 0.12 0.10 -0.04 2.03 2.21 1r9pA1 PRO 101 HD2 -0.01 0.10 0.23 -0.04 3.68 3.96 1r9pA1 PRO 101 HD3 -0.00 0.23 0.18 -0.04 3.65 4.01 1r9pA1 VAL 102 H -0.02 0.23 0.04 -0.55 8.24 7.93 1r9pA1 VAL 102 HA -0.06 0.08 0.35 -0.75 4.13 3.75 1r9pA1 VAL 102 HB -0.05 0.01 0.03 -0.04 2.12 2.07 1r9pA1 VAL 102 HG13 -0.10 0.01 0.05 -0.04 0.97 0.88 1r9pA1 VAL 102 HG23 -0.04 0.02 0.06 -0.04 0.95 0.95 1r9pA1 LYS 103 H -0.01 0.10 -1.56 -0.55 8.42 6.40 1r9pA1 LYS 103 HA -0.19 0.15 0.82 -0.75 4.32 4.35 1r9pA1 LYS 103 HB2 0.02 0.05 -0.17 -0.04 1.87 1.73 1r9pA1 LYS 103 HB3 0.11 -0.04 0.04 -0.04 1.79 1.86 1r9pA1 LYS 103 HG2 0.11 -0.06 0.02 -0.04 1.46 1.48 1r9pA1 LYS 103 HG3 -0.04 0.02 -0.23 -0.04 1.46 1.18 1r9pA1 LYS 103 HD2 0.02 0.04 -0.04 -0.04 1.69 1.66 1r9pA1 LYS 103 HD3 0.05 -0.05 -0.03 -0.04 1.68 1.61 1r9pA1 LYS 103 HE2 0.01 0.05 -0.02 -0.04 2.99 2.99 1r9pA1 LYS 103 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1r9pA1 VAL 104 H 0.06 0.82 -0.01 -0.55 8.24 8.57 1r9pA1 VAL 104 HA 0.08 0.07 0.56 -0.75 4.13 4.08 1r9pA1 VAL 104 HB 0.03 0.13 0.22 -0.04 2.12 2.46 1r9pA1 VAL 104 HG13 0.04 -0.03 -0.06 -0.04 0.97 0.88 1r9pA1 VAL 104 HG23 0.02 -0.03 0.08 -0.04 0.95 0.98 1r9pA1 HIS 105 H 0.53 0.17 -0.58 -0.55 8.41 7.99 1r9pA1 HIS 105 HA -0.01 0.09 0.33 -0.75 4.63 4.30 1r9pA1 HIS 105 HB2 -0.01 -0.02 -0.01 -0.04 3.26 3.18 1r9pA1 HIS 105 HB3 -0.01 0.10 0.04 -0.04 3.20 3.29 1r9pA1 HIS 105 HD2 -0.01 -0.11 -0.03 -0.04 6.97 6.77 1r9pA1 HIS 105 HE1 -0.02 0.08 0.10 -0.04 7.75 7.88 1r9pA1 CYS 106 H -0.64 0.25 -0.30 -0.55 8.50 7.26 1r9pA1 CYS 106 HA -0.27 0.06 0.36 -0.75 4.58 3.98 1r9pA1 CYS 106 HB2 -0.25 0.14 0.09 -0.04 2.97 2.91 1r9pA1 CYS 106 HB3 -0.17 -0.01 -0.05 -0.04 2.97 2.70 1r9pA1 SER 107 H -0.05 0.17 -0.24 -0.55 8.46 7.79 1r9pA1 SER 107 HA -0.05 0.01 0.35 -0.75 4.49 4.05 1r9pA1 SER 107 HB2 0.00 0.13 0.17 -0.04 3.95 4.20 1r9pA1 SER 107 HB3 -0.02 0.04 0.04 -0.04 3.93 3.96 1r9pA1 ILE 108 H 0.00 0.60 -0.21 -0.55 8.25 8.09 1r9pA1 ILE 108 HA 0.01 -0.07 0.36 -0.75 4.18 3.72 1r9pA1 ILE 108 HB 0.02 0.17 0.15 -0.04 1.89 2.19 1r9pA1 ILE 108 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 1r9pA1 ILE 108 HG13 0.02 0.01 0.03 -0.04 1.21 1.23 1r9pA1 ILE 108 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.77 1r9pA1 ILE 108 HD13 0.04 -0.00 -0.12 -0.04 0.88 0.76 1r9pA1 LEU 109 H -0.03 0.42 -0.31 -0.55 8.37 7.91 1r9pA1 LEU 109 HA -0.00 0.00 0.31 -0.75 4.35 3.91 1r9pA1 LEU 109 HB2 -0.05 0.13 0.14 -0.04 1.64 1.82 1r9pA1 LEU 109 HB3 -0.02 -0.03 -0.13 -0.04 1.64 1.42 1r9pA1 LEU 109 HG -0.00 -0.04 -0.09 -0.04 1.64 1.47 1r9pA1 LEU 109 HD13 -0.01 0.07 -0.03 -0.04 0.93 0.92 1r9pA1 LEU 109 HD23 -0.03 -0.02 -0.35 -0.04 0.89 0.45 1r9pA1 ALA 110 H -0.03 0.47 -0.18 -0.55 8.40 8.11 1r9pA1 ALA 110 HA 0.00 -0.01 0.29 -0.75 4.34 3.87 1r9pA1 ALA 110 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 1r9pA1 GLU 111 H 0.00 0.52 -0.14 -0.55 8.60 8.43 1r9pA1 GLU 111 HA 0.02 0.05 0.35 -0.75 4.29 3.97 1r9pA1 GLU 111 HB2 0.02 0.05 -0.28 -0.04 2.09 1.84 1r9pA1 GLU 111 HB3 0.01 0.09 0.11 -0.04 1.99 2.16 1r9pA1 GLU 111 HG2 0.03 -0.01 -0.18 -0.04 2.34 2.14 1r9pA1 GLU 111 HG3 0.02 -0.22 -0.18 -0.04 2.34 1.93 1r9pA1 ASP 112 H 0.01 0.73 0.02 -0.55 8.40 8.62 1r9pA1 ASP 112 HA 0.02 -0.04 0.32 -0.75 4.63 4.18 1r9pA1 ASP 112 HB2 0.01 0.13 0.10 -0.04 2.71 2.91 1r9pA1 ASP 112 HB3 0.02 -0.05 0.04 -0.04 2.70 2.66 1r9pA1 ALA 113 H 0.02 0.33 -1.12 -0.55 8.40 7.08 1r9pA1 ALA 113 HA 0.03 -0.01 0.53 -0.75 4.34 4.13 1r9pA1 ALA 113 HB3 0.03 0.06 0.07 -0.04 1.41 1.52 1r9pA1 ILE 114 H 0.03 0.53 0.16 -0.55 8.25 8.42 1r9pA1 ILE 114 HA 0.04 -0.01 0.34 -0.75 4.18 3.80 1r9pA1 ILE 114 HB 0.04 0.05 0.17 -0.04 1.89 2.12 1r9pA1 ILE 114 HG12 0.05 0.19 -0.14 -0.04 1.49 1.55 1r9pA1 ILE 114 HG13 0.04 -0.11 0.01 -0.04 1.21 1.11 1r9pA1 ILE 114 HG23 0.04 0.03 -0.09 -0.04 0.93 0.87 1r9pA1 ILE 114 HD13 0.05 -0.00 0.02 -0.04 0.88 0.90 1r9pA1 LYS 115 H 0.03 0.44 -0.49 -0.55 8.42 7.85 1r9pA1 LYS 115 HA 0.04 0.06 0.48 -0.75 4.32 4.14 1r9pA1 LYS 115 HB2 0.03 0.02 -0.02 -0.04 1.87 1.86 1r9pA1 LYS 115 HB3 0.03 0.07 0.00 -0.04 1.79 1.85 1r9pA1 LYS 115 HG2 0.02 0.00 -0.05 -0.04 1.46 1.39 1r9pA1 LYS 115 HG3 0.03 -0.05 0.01 -0.04 1.46 1.41 1r9pA1 LYS 115 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.63 1r9pA1 LYS 115 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.59 1r9pA1 LYS 115 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.97 1r9pA1 LYS 115 HE3 0.03 0.03 -0.02 -0.04 2.99 2.98 1r9pA1 ALA 116 H 0.03 0.44 -0.15 -0.55 8.40 8.17 1r9pA1 ALA 116 HA 0.03 0.00 0.44 -0.75 4.34 4.06 1r9pA1 ALA 116 HB3 0.03 0.03 0.18 -0.04 1.41 1.61 1r9pA1 ALA 117 H 0.04 0.62 -0.28 -0.55 8.40 8.24 1r9pA1 ALA 117 HA 0.05 0.15 0.13 -0.75 4.34 3.92 1r9pA1 ALA 117 HB3 0.04 0.02 -0.19 -0.04 1.41 1.25 1r9pA1 ILE 118 H 0.07 0.48 -0.22 -0.55 8.25 8.02 1r9pA1 ILE 118 HA 0.20 -0.03 0.41 -0.75 4.18 4.01 1r9pA1 ILE 118 HB 0.07 0.10 0.17 -0.04 1.89 2.19 1r9pA1 ILE 118 HG12 0.08 -0.10 0.03 -0.04 1.49 1.46 1r9pA1 ILE 118 HG13 0.07 0.08 0.13 -0.04 1.21 1.45 1r9pA1 ILE 118 HG23 0.13 -0.02 -0.04 -0.04 0.93 0.96 1r9pA1 ILE 118 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.83 1r9pA1 ALA 119 H 0.05 0.68 -0.14 -0.55 8.40 8.44 1r9pA1 ALA 119 HA 0.01 -0.00 0.39 -0.75 4.34 3.99 1r9pA1 ALA 119 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1r9pA1 ASP 120 H 0.05 0.57 -0.27 -0.55 8.40 8.21 1r9pA1 ASP 120 HA 0.02 0.03 0.52 -0.75 4.63 4.44 1r9pA1 ASP 120 HB2 0.04 0.15 0.24 -0.04 2.71 3.10 1r9pA1 ASP 120 HB3 0.06 -0.06 0.26 -0.04 2.70 2.93 1r9pA1 TYR 121 H 0.15 0.49 -0.23 -0.55 8.29 8.16 1r9pA1 TYR 121 HA 0.01 -0.03 0.41 -0.75 4.56 4.19 1r9pA1 TYR 121 HB2 0.01 -0.14 -0.07 -0.04 3.06 2.82 1r9pA1 TYR 121 HB3 0.01 0.15 0.21 -0.04 2.98 3.31 1r9pA1 TYR 121 HD2 0.01 -0.09 -0.07 -0.04 7.15 6.96 1r9pA1 TYR 121 HE2 0.01 0.07 -0.18 -0.04 6.85 6.70 1r9pA1 LYS 122 H -0.12 0.63 -0.11 -0.55 8.42 8.26 1r9pA1 LYS 122 HA -0.62 0.06 0.50 -0.75 4.32 3.50 1r9pA1 LYS 122 HB2 -0.12 0.13 0.12 -0.04 1.87 1.96 1r9pA1 LYS 122 HB3 -0.15 -0.06 0.05 -0.04 1.79 1.59 1r9pA1 LYS 122 HG2 -0.33 -0.02 0.01 -0.04 1.46 1.08 1r9pA1 LYS 122 HG3 -0.23 0.02 -0.01 -0.04 1.46 1.20 1r9pA1 LYS 122 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.58 1r9pA1 LYS 122 HD3 -0.03 0.02 -0.05 -0.04 1.68 1.58 1r9pA1 LYS 122 HE2 -0.09 -0.03 0.01 -0.04 2.99 2.84 1r9pA1 LYS 122 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1r9pA1 ALA 123 H -0.08 0.30 -0.51 -0.55 8.40 7.56 1r9pA1 ALA 123 HA -0.06 -0.01 0.42 -0.75 4.34 3.94 1r9pA1 ALA 123 HB3 -0.02 0.07 0.14 -0.04 1.41 1.56 1r9pA1 LYS 124 H -0.08 0.30 -0.48 -0.55 8.42 7.60 1r9pA1 LYS 124 HA -0.04 0.16 0.74 -0.75 4.32 4.43 1r9pA1 LYS 124 HB2 0.00 0.01 0.08 -0.04 1.87 1.92 1r9pA1 LYS 124 HB3 0.01 -0.09 0.15 -0.04 1.79 1.81 1r9pA1 LYS 124 HG2 0.01 0.05 0.10 -0.04 1.46 1.59 1r9pA1 LYS 124 HG3 -0.01 0.02 0.17 -0.04 1.46 1.59 1r9pA1 LYS 124 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1r9pA1 LYS 124 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 1r9pA1 LYS 124 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 1r9pA1 LYS 124 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1r9pA1 GLN 125 H -0.13 0.43 -0.54 -0.55 8.47 7.68 1r9pA1 GLN 125 HA -0.09 0.13 0.65 -0.75 4.36 4.30 1r9pA1 GLN 125 HB2 -0.32 -0.02 0.14 -0.04 2.15 1.91 1r9pA1 GLN 125 HB3 -0.16 0.03 0.19 -0.04 2.02 2.04 1r9pA1 GLN 125 HG2 -0.07 -0.00 -0.26 -0.04 2.40 2.02 1r9pA1 GLN 125 HG3 -0.07 0.01 0.06 -0.04 2.39 2.35 1r9pA1 GLN 125 HE21 -0.03 0.02 -0.06 -0.04 6.97 6.86 1r9pA1 GLN 125 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.57 1r9pA1 GLY 126 H -0.09 0.08 0.03 -0.55 8.43 7.90 1r9pA1 GLY 126 HA2 -0.08 0.01 0.28 -0.51 4.01 3.71 1r9pA1 GLY 126 HA3 -0.06 0.26 0.92 -0.51 4.01 4.62 1r9pA1 LEU 127 H -0.10 0.03 0.11 -0.55 8.37 7.87 1r9pA1 LEU 127 HA -0.12 0.20 0.61 -0.75 4.35 4.29 1r9pA1 LEU 127 HB2 -0.07 0.00 0.12 -0.04 1.64 1.65 1r9pA1 LEU 127 HB3 -0.04 -0.00 0.18 -0.04 1.64 1.74 1r9pA1 LEU 127 HG -0.04 0.03 -0.13 -0.04 1.64 1.46 1r9pA1 LEU 127 HD13 -0.05 -0.01 -0.00 -0.04 0.93 0.84 1r9pA1 LEU 127 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 1r9pA1 GLU 128 H -0.18 0.04 -0.67 -0.55 8.60 7.25 1r9pA1 GLU 128 HA -0.08 0.12 0.65 -0.75 4.29 4.22 1r9pA1 GLU 128 HB2 -0.09 -0.01 0.04 -0.04 2.09 1.99 1r9pA1 GLU 128 HB3 -0.04 -0.03 -0.12 -0.04 1.99 1.77 1r9pA1 GLU 128 HG2 0.01 0.01 -0.00 -0.04 2.34 2.32 1r9pA1 GLU 128 HG3 -0.03 0.01 0.01 -0.04 2.34 2.28 1r9pA1 HIS 129 H 0.05 0.21 0.01 -0.55 8.41 8.13 1r9pA1 HIS 129 HA 0.08 0.08 0.68 -0.75 4.63 4.72 1r9pA1 HIS 129 HB2 0.09 0.00 -0.03 -0.04 3.26 3.29 1r9pA1 HIS 129 HB3 0.19 -0.01 -0.04 -0.04 3.20 3.30 1r9pA1 HIS 129 HD2 0.09 -0.09 0.10 -0.04 6.97 7.02 1r9pA1 HIS 129 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.65 1r9pA1 HIS 130 H 0.01 0.12 0.03 -0.55 8.41 8.03 1r9pA1 HIS 130 HA 0.04 -0.04 0.38 -0.75 4.63 4.26 1r9pA1 HIS 130 HB2 0.07 0.11 -0.11 -0.04 3.26 3.29 1r9pA1 HIS 130 HB3 -0.02 0.05 0.01 -0.04 3.20 3.20 1r9pA1 HIS 130 HD2 -0.03 0.02 -0.00 -0.04 6.97 6.92 1r9pA1 HIS 130 HE1 0.01 0.01 -0.00 -0.04 7.75 7.73 1r9pA1 HIS 131 H 0.12 0.01 0.03 -0.55 8.41 8.03 1r9pA1 HIS 131 HA -0.02 -0.05 0.35 -0.75 4.63 4.15 1r9pA1 HIS 131 HB2 -0.03 -0.08 0.15 -0.04 3.26 3.26 1r9pA1 HIS 131 HB3 -0.00 0.11 0.06 -0.04 3.20 3.33 1r9pA1 HIS 131 HD2 -0.06 -0.04 -0.00 -0.04 6.97 6.82 1r9pA1 HIS 131 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1r9pA1 HIS 132 H -0.34 -0.01 0.22 -0.55 8.41 7.73 1r9pA1 HIS 132 HA 0.20 0.09 0.38 -0.75 4.63 4.55 1r9pA1 HIS 132 HB2 -0.02 -0.06 0.06 -0.04 3.26 3.20 1r9pA1 HIS 132 HB3 0.06 -0.02 0.16 -0.04 3.20 3.35 1r9pA1 HIS 132 HD2 0.03 0.25 0.13 -0.04 6.97 7.34 1r9pA1 HIS 132 HE1 0.01 -0.02 0.04 -0.04 7.75 7.73 1r9pA1 HIS 133 H -0.01 0.23 0.22 -0.55 8.41 8.30 1r9pA1 HIS 133 HA 0.03 0.05 0.49 -0.75 4.63 4.44 1r9pA1 HIS 133 HB2 -0.03 -0.08 0.04 -0.04 3.26 3.16 1r9pA1 HIS 133 HB3 0.02 0.20 -0.03 -0.04 3.20 3.34 1r9pA1 HIS 133 HD2 -0.03 -0.01 -0.08 -0.04 6.97 6.80 1r9pA1 HIS 133 HE1 -0.07 0.01 -0.02 -0.04 7.75 7.63 1r9pA1 HIS 134 H 0.09 0.12 0.05 -0.55 8.41 8.13 1r9pA1 HIS 134 HA -0.10 0.14 0.34 -0.75 4.63 4.27 1r9pA1 HIS 134 HB2 0.01 -0.03 -0.13 -0.04 3.26 3.07 1r9pA1 HIS 134 HB3 -0.02 0.00 0.06 -0.04 3.20 3.20 1r9pA1 HIS 134 HD2 -0.10 -0.06 0.10 -0.04 6.97 6.87 1r9pA1 HIS 134 HE1 -0.03 -0.06 0.01 -0.04 7.75 7.62