============================================================================= 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 -7.377 -16.752 14.087 -99.200 -91.000 HIS 10 0.900 -20.560 -7.479 0.971 -99.200 -91.000 TYR 11 0.840 -12.594 -1.137 2.039 -99.200 -91.000 PHE 58 1.000 -8.266 -6.169 -10.463 -99.200 -91.000 TYR 61 0.840 -9.636 -16.070 -17.686 -99.200 -91.000 TRP 76 1.040 2.781 -2.548 -2.229 -99.200 -91.000 TRP6 76 1.020 5.132 -2.081 -2.201 -99.200 -91.000 HIS 105 0.900 3.241 -14.673 -17.620 -99.200 -91.000 TYR 121 0.840 -0.508 11.808 -17.454 -99.200 -91.000 HIS 129 0.900 -7.349 17.033 -31.625 -99.200 -91.000 HIS 130 0.900 -2.906 11.821 -31.898 -99.200 -91.000 HIS 131 0.900 -6.329 10.729 -37.123 -99.200 -91.000 HIS 132 0.900 -0.153 14.165 -39.395 -99.200 -91.000 HIS 133 0.900 -8.264 14.930 -44.182 -99.200 -91.000 HIS 134 0.900 -11.695 17.273 -39.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r9pA20 MET 1 HA 0.01 -0.10 0.20 -0.75 4.52 3.88 1r9pA20 MET 1 HB2 0.05 -0.01 -0.09 -0.04 2.15 2.05 1r9pA20 MET 1 HB3 0.01 -0.00 -0.01 -0.04 2.03 1.98 1r9pA20 MET 1 HG2 0.03 -0.01 0.03 -0.04 2.63 2.65 1r9pA20 MET 1 HG3 0.02 0.00 0.00 -0.04 2.56 2.55 1r9pA20 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1r9pA20 ALA 2 H 0.00 0.07 0.08 -0.55 8.40 8.00 1r9pA20 ALA 2 HA 0.05 0.10 0.59 -0.75 4.34 4.32 1r9pA20 ALA 2 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 1r9pA20 TYR 3 H 0.14 0.19 0.10 -0.55 8.29 8.17 1r9pA20 TYR 3 HA 0.00 0.17 0.82 -0.75 4.56 4.79 1r9pA20 TYR 3 HB2 0.00 0.08 0.03 -0.04 3.06 3.13 1r9pA20 TYR 3 HB3 0.00 -0.03 0.20 -0.04 2.98 3.11 1r9pA20 TYR 3 HD2 0.00 -0.01 -0.23 -0.04 7.15 6.87 1r9pA20 TYR 3 HE2 0.00 -0.02 -0.07 -0.04 6.85 6.72 1r9pA20 SER 4 H -0.08 0.26 -0.04 -0.55 8.46 8.06 1r9pA20 SER 4 HA 0.08 0.14 0.84 -0.75 4.49 4.79 1r9pA20 SER 4 HB2 0.02 0.02 -0.02 -0.04 3.95 3.93 1r9pA20 SER 4 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 1r9pA20 GLU 5 H 0.10 0.16 0.09 -0.55 8.60 8.40 1r9pA20 GLU 5 HA 0.12 0.00 0.30 -0.75 4.29 3.96 1r9pA20 GLU 5 HB2 0.05 -0.00 -0.03 -0.04 2.09 2.07 1r9pA20 GLU 5 HB3 0.07 0.04 0.04 -0.04 1.99 2.10 1r9pA20 GLU 5 HG2 0.08 0.05 0.11 -0.04 2.34 2.55 1r9pA20 GLU 5 HG3 0.06 -0.06 0.15 -0.04 2.34 2.44 1r9pA20 LYS 6 H 0.03 0.11 0.17 -0.55 8.42 8.18 1r9pA20 LYS 6 HA -0.00 0.04 0.57 -0.75 4.32 4.17 1r9pA20 LYS 6 HB2 -0.00 -0.00 0.25 -0.04 1.87 2.08 1r9pA20 LYS 6 HB3 -0.02 -0.04 0.10 -0.04 1.79 1.79 1r9pA20 LYS 6 HG2 -0.05 0.02 0.05 -0.04 1.46 1.44 1r9pA20 LYS 6 HG3 -0.06 0.06 0.15 -0.04 1.46 1.57 1r9pA20 LYS 6 HD2 -0.05 -0.01 0.06 -0.04 1.69 1.65 1r9pA20 LYS 6 HD3 -0.05 -0.03 0.05 -0.04 1.68 1.61 1r9pA20 LYS 6 HE2 -0.08 -0.02 0.03 -0.04 2.99 2.87 1r9pA20 LYS 6 HE3 -0.12 0.03 0.04 -0.04 2.99 2.90 1r9pA20 VAL 7 H 0.02 0.32 0.11 -0.55 8.24 8.14 1r9pA20 VAL 7 HA 0.04 0.17 0.67 -0.75 4.13 4.25 1r9pA20 VAL 7 HB 0.04 -0.00 -0.26 -0.04 2.12 1.85 1r9pA20 VAL 7 HG13 0.03 0.03 -0.07 -0.04 0.97 0.92 1r9pA20 VAL 7 HG23 0.04 0.00 0.08 -0.04 0.95 1.04 1r9pA20 ILE 8 H 0.01 0.02 -0.09 -0.55 8.25 7.64 1r9pA20 ILE 8 HA 0.05 0.26 0.88 -0.75 4.18 4.62 1r9pA20 ILE 8 HB -0.01 0.06 0.20 -0.04 1.89 2.10 1r9pA20 ILE 8 HG12 -0.00 0.02 0.08 -0.04 1.49 1.55 1r9pA20 ILE 8 HG13 -0.02 0.02 0.13 -0.04 1.21 1.30 1r9pA20 ILE 8 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 1r9pA20 ILE 8 HD13 -0.04 0.02 0.07 -0.04 0.88 0.88 1r9pA20 ASP 9 H -0.07 0.05 0.13 -0.55 8.40 7.96 1r9pA20 ASP 9 HA -0.21 0.01 0.33 -0.75 4.63 4.01 1r9pA20 ASP 9 HB2 -0.03 -0.04 -0.31 -0.04 2.71 2.29 1r9pA20 ASP 9 HB3 0.03 0.21 0.19 -0.04 2.70 3.10 1r9pA20 HIS 10 H 0.03 -0.16 0.21 -0.55 8.41 7.95 1r9pA20 HIS 10 HA 0.07 0.22 0.73 -0.75 4.63 4.90 1r9pA20 HIS 10 HB2 0.03 -0.10 -0.07 -0.04 3.26 3.08 1r9pA20 HIS 10 HB3 0.05 0.06 -0.00 -0.04 3.20 3.26 1r9pA20 HIS 10 HD2 0.02 -0.03 -0.07 -0.04 6.97 6.84 1r9pA20 HIS 10 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.69 1r9pA20 TYR 11 H 0.09 -0.25 0.15 -0.55 8.29 7.74 1r9pA20 TYR 11 HA 0.04 -0.06 0.41 -0.75 4.56 4.20 1r9pA20 TYR 11 HB2 0.06 -0.00 -0.42 -0.04 3.06 2.65 1r9pA20 TYR 11 HB3 0.05 0.07 0.08 -0.04 2.98 3.14 1r9pA20 TYR 11 HD2 0.03 0.04 -0.13 -0.04 7.15 7.05 1r9pA20 TYR 11 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 1r9pA20 GLU 12 H -0.03 0.08 0.11 -0.55 8.60 8.21 1r9pA20 GLU 12 HA 0.09 0.13 0.68 -0.75 4.29 4.44 1r9pA20 GLU 12 HB2 0.00 -0.02 0.18 -0.04 2.09 2.21 1r9pA20 GLU 12 HB3 0.03 0.02 0.02 -0.04 1.99 2.02 1r9pA20 GLU 12 HG2 0.05 0.07 -0.06 -0.04 2.34 2.35 1r9pA20 GLU 12 HG3 0.02 -0.08 -0.05 -0.04 2.34 2.18 1r9pA20 ASN 13 H 0.08 0.19 0.11 -0.55 8.53 8.36 1r9pA20 ASN 13 HA 0.07 0.02 0.41 -0.75 4.76 4.51 1r9pA20 ASN 13 HB2 0.08 -0.05 0.21 -0.04 2.88 3.08 1r9pA20 ASN 13 HB3 0.16 0.17 0.09 -0.04 2.79 3.16 1r9pA20 ASN 13 HD21 0.02 0.05 -0.12 -0.04 7.03 6.95 1r9pA20 ASN 13 HD22 0.08 -0.01 -0.10 -0.04 7.74 7.67 1r9pA20 PRO 14 HA 0.03 0.15 0.37 -0.51 4.44 4.48 1r9pA20 PRO 14 HB2 0.02 0.01 0.12 -0.04 2.28 2.39 1r9pA20 PRO 14 HB3 0.02 0.05 0.13 -0.04 2.02 2.17 1r9pA20 PRO 14 HG2 0.02 0.03 -0.03 -0.04 2.03 2.01 1r9pA20 PRO 14 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 1r9pA20 PRO 14 HD2 0.04 0.14 0.06 -0.04 3.68 3.88 1r9pA20 PRO 14 HD3 0.05 -0.04 0.20 -0.04 3.65 3.82 1r9pA20 ARG 15 H 0.03 0.08 -1.16 -0.55 8.46 6.86 1r9pA20 ARG 15 HA 0.02 -0.07 0.36 -0.75 4.34 3.89 1r9pA20 ARG 15 HB2 0.03 0.08 0.06 -0.04 1.90 2.03 1r9pA20 ARG 15 HB3 0.02 -0.02 -0.07 -0.04 1.80 1.69 1r9pA20 ARG 15 HG2 0.02 -0.06 0.02 -0.04 1.67 1.61 1r9pA20 ARG 15 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.64 1r9pA20 ARG 15 HD2 0.03 0.05 -0.01 -0.04 3.22 3.25 1r9pA20 ARG 15 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 1r9pA20 ASN 16 H 0.01 -0.11 0.28 -0.55 8.53 8.17 1r9pA20 ASN 16 HA 0.01 0.16 0.68 -0.75 4.76 4.86 1r9pA20 ASN 16 HB2 0.01 -0.01 0.08 -0.04 2.88 2.92 1r9pA20 ASN 16 HB3 0.01 0.15 -0.18 -0.04 2.79 2.73 1r9pA20 ASN 16 HD21 0.01 0.02 -0.20 -0.04 7.03 6.81 1r9pA20 ASN 16 HD22 0.01 -0.02 -0.10 -0.04 7.74 7.58 1r9pA20 VAL 17 H 0.01 -0.14 0.19 -0.55 8.24 7.75 1r9pA20 VAL 17 HA 0.01 0.10 0.34 -0.75 4.13 3.82 1r9pA20 VAL 17 HB 0.01 0.05 0.16 -0.04 2.12 2.31 1r9pA20 VAL 17 HG13 0.01 -0.02 0.11 -0.04 0.97 1.02 1r9pA20 VAL 17 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.77 1r9pA20 GLY 18 H 0.01 -0.21 -1.54 -0.55 8.43 6.15 1r9pA20 GLY 18 HA2 0.01 0.02 0.24 -0.51 4.01 3.77 1r9pA20 GLY 18 HA3 0.01 -0.11 0.24 -0.51 4.01 3.65 1r9pA20 SER 19 H 0.01 -0.01 -0.01 -0.55 8.46 7.90 1r9pA20 SER 19 HA 0.01 0.20 0.51 -0.75 4.49 4.45 1r9pA20 SER 19 HB2 0.01 -0.21 -0.01 -0.04 3.95 3.70 1r9pA20 SER 19 HB3 0.01 0.06 0.02 -0.04 3.93 3.98 1r9pA20 LEU 20 H 0.02 0.04 0.07 -0.55 8.37 7.95 1r9pA20 LEU 20 HA 0.02 -0.10 0.40 -0.75 4.35 3.91 1r9pA20 LEU 20 HB2 0.01 -0.08 -0.10 -0.04 1.64 1.44 1r9pA20 LEU 20 HB3 0.01 0.25 0.03 -0.04 1.64 1.89 1r9pA20 LEU 20 HG 0.01 -0.00 -0.20 -0.04 1.64 1.41 1r9pA20 LEU 20 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1r9pA20 LEU 20 HD23 0.00 0.01 -0.06 -0.04 0.89 0.81 1r9pA20 ASP 21 H 0.01 -0.24 0.17 -0.55 8.40 7.79 1r9pA20 ASP 21 HA 0.01 0.21 0.49 -0.75 4.63 4.58 1r9pA20 ASP 21 HB2 0.00 0.25 -0.37 -0.04 2.71 2.56 1r9pA20 ASP 21 HB3 0.00 -0.15 -0.15 -0.04 2.70 2.36 1r9pA20 LYS 22 H 0.01 -0.22 0.17 -0.55 8.42 7.82 1r9pA20 LYS 22 HA 0.01 0.11 0.35 -0.75 4.32 4.05 1r9pA20 LYS 22 HB2 0.01 0.26 0.11 -0.04 1.87 2.20 1r9pA20 LYS 22 HB3 0.01 0.01 0.12 -0.04 1.79 1.89 1r9pA20 LYS 22 HG2 0.01 0.01 -0.11 -0.04 1.46 1.33 1r9pA20 LYS 22 HG3 0.01 -0.21 -0.34 -0.04 1.46 0.89 1r9pA20 LYS 22 HD2 0.01 0.16 -0.28 -0.04 1.69 1.53 1r9pA20 LYS 22 HD3 0.01 0.00 -0.13 -0.04 1.68 1.52 1r9pA20 LYS 22 HE2 0.01 -0.02 -0.15 -0.04 2.99 2.79 1r9pA20 LYS 22 HE3 0.00 -0.02 -0.21 -0.04 2.99 2.73 1r9pA20 LYS 23 H 0.00 -0.10 -1.29 -0.55 8.42 6.48 1r9pA20 LYS 23 HA -0.00 0.23 0.77 -0.75 4.32 4.56 1r9pA20 LYS 23 HB2 -0.00 -0.05 0.00 -0.04 1.87 1.78 1r9pA20 LYS 23 HB3 -0.00 -0.00 0.17 -0.04 1.79 1.91 1r9pA20 LYS 23 HG2 0.01 0.03 -0.20 -0.04 1.46 1.26 1r9pA20 LYS 23 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1r9pA20 LYS 23 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 1r9pA20 LYS 23 HD3 0.01 0.02 0.05 -0.04 1.68 1.72 1r9pA20 LYS 23 HE2 0.02 -0.04 0.00 -0.04 2.99 2.94 1r9pA20 LYS 23 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1r9pA20 ASP 24 H -0.01 0.02 -0.37 -0.55 8.40 7.49 1r9pA20 ASP 24 HA -0.03 0.28 0.92 -0.75 4.63 5.05 1r9pA20 ASP 24 HB2 -0.00 -0.01 -0.06 -0.04 2.71 2.59 1r9pA20 ASP 24 HB3 -0.00 -0.14 0.03 -0.04 2.70 2.55 1r9pA20 SER 25 H -0.05 0.16 0.17 -0.55 8.46 8.19 1r9pA20 SER 25 HA -0.21 0.28 0.68 -0.75 4.49 4.49 1r9pA20 SER 25 HB2 -0.19 0.20 0.14 -0.04 3.95 4.07 1r9pA20 SER 25 HB3 -0.10 -0.02 0.14 -0.04 3.93 3.91 1r9pA20 ASN 26 H -0.02 -0.05 -0.18 -0.55 8.53 7.74 1r9pA20 ASN 26 HA 0.19 0.21 0.78 -0.75 4.76 5.19 1r9pA20 ASN 26 HB2 0.05 -0.04 0.03 -0.04 2.88 2.87 1r9pA20 ASN 26 HB3 0.08 0.14 0.13 -0.04 2.79 3.10 1r9pA20 ASN 26 HD21 0.03 0.09 0.04 -0.04 7.03 7.15 1r9pA20 ASN 26 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 1r9pA20 VAL 27 H 0.03 0.12 -0.32 -0.55 8.24 7.51 1r9pA20 VAL 27 HA 0.09 0.12 1.10 -0.75 4.13 4.69 1r9pA20 VAL 27 HB 0.03 -0.10 0.15 -0.04 2.12 2.16 1r9pA20 VAL 27 HG13 0.04 0.01 -0.05 -0.04 0.97 0.92 1r9pA20 VAL 27 HG23 0.03 -0.02 -0.07 -0.04 0.95 0.85 1r9pA20 GLY 28 H 0.13 0.30 0.18 -0.55 8.43 8.49 1r9pA20 GLY 28 HA2 0.12 0.21 0.67 -0.51 4.01 4.50 1r9pA20 GLY 28 HA3 0.17 0.05 0.25 -0.51 4.01 3.96 1r9pA20 THR 29 H 0.06 0.25 0.14 -0.55 8.28 8.18 1r9pA20 THR 29 HA 0.04 0.12 1.03 -0.75 4.39 4.82 1r9pA20 THR 29 HB 0.03 0.02 0.10 -0.04 4.32 4.43 1r9pA20 THR 29 HG23 0.02 0.00 -0.14 -0.04 1.22 1.07 1r9pA20 GLY 30 H 0.04 0.63 0.23 -0.55 8.43 8.78 1r9pA20 GLY 30 HA2 0.03 0.18 0.75 -0.51 4.01 4.46 1r9pA20 GLY 30 HA3 0.03 0.01 0.15 -0.51 4.01 3.69 1r9pA20 MET 31 H 0.02 0.23 0.16 -0.55 8.47 8.33 1r9pA20 MET 31 HA 0.03 0.17 1.09 -0.75 4.52 5.06 1r9pA20 MET 31 HB2 0.02 0.08 0.06 -0.04 2.15 2.28 1r9pA20 MET 31 HB3 0.02 -0.04 -0.16 -0.04 2.03 1.81 1r9pA20 MET 31 HG2 0.01 0.00 -0.08 -0.04 2.63 2.53 1r9pA20 MET 31 HG3 0.02 -0.05 0.08 -0.04 2.56 2.57 1r9pA20 MET 31 HE3 0.01 -0.01 -0.13 -0.04 2.10 1.94 1r9pA20 VAL 32 H 0.03 0.73 0.39 -0.55 8.24 8.83 1r9pA20 VAL 32 HA 0.02 0.13 0.76 -0.75 4.13 4.29 1r9pA20 VAL 32 HB 0.03 -0.00 0.09 -0.04 2.12 2.19 1r9pA20 VAL 32 HG13 0.02 -0.01 -0.30 -0.04 0.97 0.64 1r9pA20 VAL 32 HG23 0.03 0.03 -0.02 -0.04 0.95 0.95 1r9pA20 GLY 33 H 0.03 0.18 0.18 -0.55 8.43 8.27 1r9pA20 GLY 33 HA2 0.03 0.15 0.96 -0.51 4.01 4.65 1r9pA20 GLY 33 HA3 0.02 0.02 0.27 -0.51 4.01 3.81 1r9pA20 ALA 34 H 0.04 0.18 -0.23 -0.55 8.40 7.84 1r9pA20 ALA 34 HA 0.04 0.20 0.67 -0.75 4.34 4.50 1r9pA20 ALA 34 HB3 0.16 0.02 -0.02 -0.04 1.41 1.52 1r9pA20 PRO 35 HA -0.01 0.05 0.34 -0.51 4.44 4.31 1r9pA20 PRO 35 HB2 -0.02 0.05 0.23 -0.04 2.28 2.49 1r9pA20 PRO 35 HB3 -0.01 0.06 0.11 -0.04 2.02 2.15 1r9pA20 PRO 35 HG2 -0.00 0.08 0.03 -0.04 2.03 2.10 1r9pA20 PRO 35 HG3 0.00 0.04 0.01 -0.04 2.03 2.04 1r9pA20 PRO 35 HD2 -0.00 0.15 -0.01 -0.04 3.68 3.78 1r9pA20 PRO 35 HD3 0.01 0.06 -0.31 -0.04 3.65 3.38 1r9pA20 ALA 36 H -0.06 0.38 0.39 -0.55 8.40 8.56 1r9pA20 ALA 36 HA -0.08 0.12 0.45 -0.75 4.34 4.07 1r9pA20 ALA 36 HB3 -0.20 -0.01 -0.06 -0.04 1.41 1.10 1r9pA20 CYS 37 H -0.44 0.08 0.13 -0.55 8.50 7.73 1r9pA20 CYS 37 HA -0.06 0.39 0.92 -0.75 4.58 5.08 1r9pA20 CYS 37 HB2 -0.05 0.09 0.03 -0.04 2.97 2.99 1r9pA20 CYS 37 HB3 -0.21 -0.04 0.06 -0.04 2.97 2.75 1r9pA20 GLY 38 H -0.07 0.02 0.11 -0.55 8.43 7.94 1r9pA20 GLY 38 HA2 0.23 0.07 0.65 -0.51 4.01 4.46 1r9pA20 GLY 38 HA3 0.35 0.05 0.22 -0.51 4.01 4.13 1r9pA20 ASP 39 H 0.02 0.11 0.04 -0.55 8.40 8.03 1r9pA20 ASP 39 HA 0.03 0.00 0.22 -0.75 4.63 4.13 1r9pA20 ASP 39 HB2 0.00 -0.06 -0.84 -0.04 2.71 1.77 1r9pA20 ASP 39 HB3 0.08 -0.12 0.18 -0.04 2.70 2.81 1r9pA20 VAL 40 H 0.07 0.18 0.13 -0.55 8.24 8.07 1r9pA20 VAL 40 HA 0.04 0.09 0.81 -0.75 4.13 4.31 1r9pA20 VAL 40 HB 0.04 -0.05 0.08 -0.04 2.12 2.14 1r9pA20 VAL 40 HG13 0.06 -0.01 0.14 -0.04 0.97 1.13 1r9pA20 VAL 40 HG23 0.03 0.05 -0.14 -0.04 0.95 0.85 1r9pA20 MET 41 H 0.04 0.34 0.21 -0.55 8.47 8.51 1r9pA20 MET 41 HA 0.05 0.21 0.97 -0.75 4.52 5.00 1r9pA20 MET 41 HB2 0.05 -0.01 -0.02 -0.04 2.15 2.12 1r9pA20 MET 41 HB3 0.04 -0.04 0.08 -0.04 2.03 2.07 1r9pA20 MET 41 HG2 0.04 -0.05 -0.28 -0.04 2.63 2.30 1r9pA20 MET 41 HG3 0.06 0.11 -0.15 -0.04 2.56 2.55 1r9pA20 MET 41 HE3 0.07 0.01 -0.15 -0.04 2.10 1.99 1r9pA20 GLN 42 H 0.03 0.70 0.30 -0.55 8.47 8.95 1r9pA20 GLN 42 HA 0.02 0.10 1.04 -0.75 4.36 4.77 1r9pA20 GLN 42 HB2 0.01 -0.01 -0.09 -0.04 2.15 2.01 1r9pA20 GLN 42 HB3 -0.01 0.01 0.12 -0.04 2.02 2.11 1r9pA20 GLN 42 HG2 -0.00 -0.02 -0.28 -0.04 2.40 2.05 1r9pA20 GLN 42 HG3 0.01 0.03 -0.26 -0.04 2.39 2.14 1r9pA20 GLN 42 HE21 -0.01 -0.00 -0.08 -0.04 6.97 6.83 1r9pA20 GLN 42 HE22 -0.01 0.00 -0.07 -0.04 7.69 7.57 1r9pA20 LEU 43 H 0.04 0.59 0.28 -0.55 8.37 8.72 1r9pA20 LEU 43 HA 0.07 0.14 1.00 -0.75 4.35 4.81 1r9pA20 LEU 43 HB2 0.06 -0.07 -0.03 -0.04 1.64 1.57 1r9pA20 LEU 43 HB3 0.05 -0.00 0.10 -0.04 1.64 1.74 1r9pA20 LEU 43 HG 0.08 0.11 -0.19 -0.04 1.64 1.59 1r9pA20 LEU 43 HD13 0.12 -0.02 -0.06 -0.04 0.93 0.92 1r9pA20 LEU 43 HD23 0.05 -0.02 -0.13 -0.04 0.89 0.75 1r9pA20 GLN 44 H 0.05 0.63 0.25 -0.55 8.47 8.86 1r9pA20 GLN 44 HA 0.04 0.09 1.07 -0.75 4.36 4.81 1r9pA20 GLN 44 HB2 0.03 -0.06 0.15 -0.04 2.15 2.23 1r9pA20 GLN 44 HB3 0.03 -0.00 0.03 -0.04 2.02 2.03 1r9pA20 GLN 44 HG2 0.02 -0.03 -0.42 -0.04 2.40 1.93 1r9pA20 GLN 44 HG3 0.01 0.12 -0.13 -0.04 2.39 2.35 1r9pA20 GLN 44 HE21 0.01 -0.01 -0.13 -0.04 6.97 6.79 1r9pA20 GLN 44 HE22 0.02 -0.00 -0.09 -0.04 7.69 7.58 1r9pA20 ILE 45 H 0.05 0.38 0.25 -0.55 8.25 8.38 1r9pA20 ILE 45 HA 0.04 0.12 1.00 -0.75 4.18 4.59 1r9pA20 ILE 45 HB 0.02 0.04 0.02 -0.04 1.89 1.93 1r9pA20 ILE 45 HG12 0.04 -0.00 -0.03 -0.04 1.49 1.45 1r9pA20 ILE 45 HG13 0.05 0.04 0.16 -0.04 1.21 1.42 1r9pA20 ILE 45 HG23 0.04 0.01 -0.14 -0.04 0.93 0.79 1r9pA20 ILE 45 HD13 0.00 -0.01 -0.14 -0.04 0.88 0.69 1r9pA20 LYS 46 H 0.03 0.59 0.33 -0.55 8.42 8.82 1r9pA20 LYS 46 HA 0.05 0.11 1.09 -0.75 4.32 4.82 1r9pA20 LYS 46 HB2 0.03 -0.03 -0.09 -0.04 1.87 1.74 1r9pA20 LYS 46 HB3 0.03 -0.14 0.08 -0.04 1.79 1.72 1r9pA20 LYS 46 HG2 0.04 0.15 0.10 -0.04 1.46 1.71 1r9pA20 LYS 46 HG3 0.03 -0.12 0.02 -0.04 1.46 1.35 1r9pA20 LYS 46 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 1r9pA20 LYS 46 HD3 0.03 -0.04 -0.12 -0.04 1.68 1.50 1r9pA20 LYS 46 HE2 0.02 -0.13 -0.02 -0.04 2.99 2.82 1r9pA20 LYS 46 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1r9pA20 VAL 47 H 0.07 0.60 0.39 -0.55 8.24 8.75 1r9pA20 VAL 47 HA 0.01 0.06 0.74 -0.75 4.13 4.19 1r9pA20 VAL 47 HB 0.12 0.17 0.15 -0.04 2.12 2.52 1r9pA20 VAL 47 HG13 -0.00 -0.05 -0.16 -0.04 0.97 0.72 1r9pA20 VAL 47 HG23 -0.03 0.00 -0.13 -0.04 0.95 0.76 1r9pA20 ASP 48 H 0.01 0.27 0.16 -0.55 8.40 8.29 1r9pA20 ASP 48 HA 0.02 0.16 0.59 -0.75 4.63 4.64 1r9pA20 ASP 48 HB2 0.01 0.13 0.22 -0.04 2.71 3.03 1r9pA20 ASP 48 HB3 0.01 -0.27 0.36 -0.04 2.70 2.76 1r9pA20 ASP 49 H 0.01 0.02 0.22 -0.55 8.40 8.10 1r9pA20 ASP 49 HA 0.03 0.26 0.74 -0.75 4.63 4.90 1r9pA20 ASP 49 HB2 0.02 0.10 -0.06 -0.04 2.71 2.73 1r9pA20 ASP 49 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 1r9pA20 ASN 50 H 0.01 -0.20 0.21 -0.55 8.53 8.00 1r9pA20 ASN 50 HA 0.01 0.30 0.78 -0.75 4.76 5.09 1r9pA20 ASN 50 HB2 -0.00 -0.07 0.03 -0.04 2.88 2.80 1r9pA20 ASN 50 HB3 -0.00 0.06 0.16 -0.04 2.79 2.97 1r9pA20 ASN 50 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.91 1r9pA20 ASN 50 HD22 0.00 0.06 -0.07 -0.04 7.74 7.68 1r9pA20 GLY 51 H 0.00 0.00 0.03 -0.55 8.43 7.92 1r9pA20 GLY 51 HA2 -0.06 0.08 0.27 -0.51 4.01 3.79 1r9pA20 GLY 51 HA3 -0.04 0.21 0.70 -0.51 4.01 4.36 1r9pA20 ILE 52 H -0.01 -0.19 -0.04 -0.55 8.25 7.45 1r9pA20 ILE 52 HA -0.03 0.29 0.78 -0.75 4.18 4.47 1r9pA20 ILE 52 HB -0.01 -0.13 0.11 -0.04 1.89 1.82 1r9pA20 ILE 52 HG12 -0.01 -0.19 -0.20 -0.04 1.49 1.04 1r9pA20 ILE 52 HG13 -0.01 0.08 -0.09 -0.04 1.21 1.15 1r9pA20 ILE 52 HG23 -0.02 0.07 -0.22 -0.04 0.93 0.72 1r9pA20 ILE 52 HD13 -0.02 0.03 -0.39 -0.04 0.88 0.46 1r9pA20 ILE 53 H -0.02 0.50 0.23 -0.55 8.25 8.40 1r9pA20 ILE 53 HA -0.00 0.19 0.59 -0.75 4.18 4.20 1r9pA20 ILE 53 HB -0.01 -0.05 0.38 -0.04 1.89 2.17 1r9pA20 ILE 53 HG12 -0.03 -0.06 -0.02 -0.04 1.49 1.35 1r9pA20 ILE 53 HG13 -0.03 0.05 0.10 -0.04 1.21 1.29 1r9pA20 ILE 53 HG23 0.01 0.01 -0.00 -0.04 0.93 0.90 1r9pA20 ILE 53 HD13 -0.00 0.04 -0.01 -0.04 0.88 0.88 1r9pA20 GLU 54 H 0.01 0.13 0.40 -0.55 8.60 8.59 1r9pA20 GLU 54 HA 0.00 0.06 0.49 -0.75 4.29 4.08 1r9pA20 GLU 54 HB2 0.01 -0.04 0.11 -0.04 2.09 2.13 1r9pA20 GLU 54 HB3 0.01 -0.00 -0.03 -0.04 1.99 1.92 1r9pA20 GLU 54 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 1r9pA20 GLU 54 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 1r9pA20 ASP 55 H 0.02 0.12 0.09 -0.55 8.40 8.07 1r9pA20 ASP 55 HA 0.02 0.28 0.87 -0.75 4.63 5.05 1r9pA20 ASP 55 HB2 0.02 0.00 -0.12 -0.04 2.71 2.57 1r9pA20 ASP 55 HB3 0.02 -0.08 -0.03 -0.04 2.70 2.58 1r9pA20 ALA 56 H 0.04 0.23 0.07 -0.55 8.40 8.18 1r9pA20 ALA 56 HA 0.05 0.03 0.74 -0.75 4.34 4.40 1r9pA20 ALA 56 HB3 0.04 -0.01 -0.10 -0.04 1.41 1.30 1r9pA20 LYS 57 H 0.06 0.43 0.27 -0.55 8.42 8.62 1r9pA20 LYS 57 HA 0.13 0.12 0.90 -0.75 4.32 4.72 1r9pA20 LYS 57 HB2 0.03 -0.03 0.06 -0.04 1.87 1.89 1r9pA20 LYS 57 HB3 0.03 -0.03 0.18 -0.04 1.79 1.92 1r9pA20 LYS 57 HG2 -0.05 0.03 -0.24 -0.04 1.46 1.17 1r9pA20 LYS 57 HG3 -0.04 0.02 0.10 -0.04 1.46 1.50 1r9pA20 LYS 57 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 1r9pA20 LYS 57 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.58 1r9pA20 LYS 57 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1r9pA20 LYS 57 HE3 -0.03 -0.04 -0.07 -0.04 2.99 2.80 1r9pA20 PHE 58 H 0.39 0.14 0.21 -0.55 8.34 8.53 1r9pA20 PHE 58 HA 0.01 0.17 0.96 -0.75 4.62 5.01 1r9pA20 PHE 58 HB2 0.01 -0.08 0.06 -0.04 3.15 3.10 1r9pA20 PHE 58 HB3 0.01 0.05 -0.04 -0.04 3.06 3.04 1r9pA20 PHE 58 HD2 0.01 -0.04 0.00 -0.04 7.28 7.21 1r9pA20 PHE 58 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1r9pA20 PHE 58 HZ 0.01 0.01 -0.03 -0.04 7.32 7.28 1r9pA20 LYS 59 H 0.09 0.12 0.05 -0.55 8.42 8.12 1r9pA20 LYS 59 HA -0.47 0.03 0.53 -0.75 4.32 3.65 1r9pA20 LYS 59 HB2 -0.14 0.09 -0.38 -0.04 1.87 1.40 1r9pA20 LYS 59 HB3 -0.07 -0.10 0.14 -0.04 1.79 1.72 1r9pA20 LYS 59 HG2 -0.28 0.08 0.19 -0.04 1.46 1.42 1r9pA20 LYS 59 HG3 -0.12 -0.03 0.01 -0.04 1.46 1.28 1r9pA20 LYS 59 HD2 -0.06 -0.02 -0.07 -0.04 1.69 1.50 1r9pA20 LYS 59 HD3 -0.09 -0.01 -0.10 -0.04 1.68 1.44 1r9pA20 LYS 59 HE2 -0.07 -0.03 -0.04 -0.04 2.99 2.81 1r9pA20 LYS 59 HE3 -0.12 0.00 0.01 -0.04 2.99 2.84 1r9pA20 THR 60 H -0.01 0.27 0.17 -0.55 8.28 8.16 1r9pA20 THR 60 HA 0.08 0.24 0.67 -0.75 4.39 4.63 1r9pA20 THR 60 HB 0.11 0.07 -0.12 -0.04 4.32 4.33 1r9pA20 THR 60 HG23 0.22 -0.03 -0.07 -0.04 1.22 1.30 1r9pA20 TYR 61 H 0.13 0.30 -0.03 -0.55 8.29 8.13 1r9pA20 TYR 61 HA 0.04 0.06 0.64 -0.75 4.56 4.53 1r9pA20 TYR 61 HB2 0.01 0.11 -0.01 -0.04 3.06 3.13 1r9pA20 TYR 61 HB3 0.00 -0.01 -0.02 -0.04 2.98 2.92 1r9pA20 TYR 61 HD2 0.01 -0.01 0.03 -0.04 7.15 7.14 1r9pA20 TYR 61 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.77 1r9pA20 GLY 62 H -0.24 0.10 0.06 -0.55 8.43 7.81 1r9pA20 GLY 62 HA2 -0.53 0.06 0.25 -0.51 4.01 3.28 1r9pA20 GLY 62 HA3 -0.18 0.04 0.15 -0.51 4.01 3.51 1r9pA20 CYS 63 H -0.07 -0.04 0.09 -0.55 8.50 7.94 1r9pA20 CYS 63 HA 0.00 0.22 0.80 -0.75 4.58 4.86 1r9pA20 CYS 63 HB2 -0.01 0.01 0.13 -0.04 2.97 3.06 1r9pA20 CYS 63 HB3 -0.01 -0.48 0.15 -0.04 2.97 2.59 1r9pA20 GLY 64 H -0.01 0.22 0.25 -0.55 8.43 8.35 1r9pA20 GLY 64 HA2 -0.02 0.22 0.76 -0.51 4.01 4.46 1r9pA20 GLY 64 HA3 -0.02 0.10 0.37 -0.51 4.01 3.95 1r9pA20 SER 65 H -0.01 -0.30 -0.12 -0.55 8.46 7.48 1r9pA20 SER 65 HA -0.01 0.24 0.63 -0.75 4.49 4.60 1r9pA20 SER 65 HB2 -0.01 0.13 -0.14 -0.04 3.95 3.89 1r9pA20 SER 65 HB3 -0.01 -0.08 -0.03 -0.04 3.93 3.77 1r9pA20 ALA 66 H -0.01 -0.20 0.07 -0.55 8.40 7.71 1r9pA20 ALA 66 HA -0.04 0.24 0.69 -0.75 4.34 4.47 1r9pA20 ALA 66 HB3 -0.05 0.03 0.03 -0.04 1.41 1.37 1r9pA20 ILE 67 H -0.01 0.04 -0.23 -0.55 8.25 7.50 1r9pA20 ILE 67 HA 0.03 0.05 0.28 -0.75 4.18 3.78 1r9pA20 ILE 67 HB 0.01 0.01 -0.07 -0.04 1.89 1.80 1r9pA20 ILE 67 HG12 0.02 -0.06 0.08 -0.04 1.49 1.50 1r9pA20 ILE 67 HG13 0.00 -0.15 -0.05 -0.04 1.21 0.97 1r9pA20 ILE 67 HG23 0.06 0.02 -0.05 -0.04 0.93 0.92 1r9pA20 ILE 67 HD13 0.03 0.02 0.02 -0.04 0.88 0.91 1r9pA20 ALA 68 H -0.02 0.12 -0.52 -0.55 8.40 7.43 1r9pA20 ALA 68 HA -0.04 0.08 0.32 -0.75 4.34 3.95 1r9pA20 ALA 68 HB3 -0.04 0.04 -0.01 -0.04 1.41 1.36 1r9pA20 SER 69 H -0.06 0.14 -0.24 -0.55 8.46 7.75 1r9pA20 SER 69 HA -0.11 0.01 0.32 -0.75 4.49 3.97 1r9pA20 SER 69 HB2 -0.07 0.08 0.19 -0.04 3.95 4.11 1r9pA20 SER 69 HB3 -0.08 -0.02 -0.07 -0.04 3.93 3.72 1r9pA20 SER 70 H -0.06 0.34 -0.27 -0.55 8.46 7.93 1r9pA20 SER 70 HA -0.06 -0.05 0.27 -0.75 4.49 3.89 1r9pA20 SER 70 HB2 0.05 -0.08 0.02 -0.04 3.95 3.90 1r9pA20 SER 70 HB3 -0.05 0.27 0.11 -0.04 3.93 4.22 1r9pA20 SER 71 H -0.16 0.34 -0.27 -0.55 8.46 7.82 1r9pA20 SER 71 HA -0.33 -0.01 0.38 -0.75 4.49 3.78 1r9pA20 SER 71 HB2 -0.10 0.15 0.18 -0.04 3.95 4.14 1r9pA20 SER 71 HB3 -0.10 -0.02 -0.01 -0.04 3.93 3.77 1r9pA20 LEU 72 H -0.11 0.45 -0.21 -0.55 8.37 7.95 1r9pA20 LEU 72 HA -0.01 0.04 0.37 -0.75 4.35 3.99 1r9pA20 LEU 72 HB2 -0.13 -0.00 0.07 -0.04 1.64 1.54 1r9pA20 LEU 72 HB3 -0.17 -0.14 0.23 -0.04 1.64 1.51 1r9pA20 LEU 72 HG -0.34 0.02 -0.15 -0.04 1.64 1.12 1r9pA20 LEU 72 HD13 -0.13 0.00 -0.06 -0.04 0.93 0.70 1r9pA20 LEU 72 HD23 -0.53 -0.02 -0.04 -0.04 0.89 0.26 1r9pA20 ILE 73 H -0.11 0.29 0.04 -0.55 8.25 7.93 1r9pA20 ILE 73 HA 0.06 -0.00 0.26 -0.75 4.18 3.74 1r9pA20 ILE 73 HB -0.05 -0.07 0.04 -0.04 1.89 1.76 1r9pA20 ILE 73 HG12 0.04 0.05 -0.42 -0.04 1.49 1.12 1r9pA20 ILE 73 HG13 0.05 -0.01 -0.10 -0.04 1.21 1.11 1r9pA20 ILE 73 HG23 -0.04 0.05 -0.02 -0.04 0.93 0.88 1r9pA20 ILE 73 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 1r9pA20 THR 74 H -0.06 0.46 -0.40 -0.55 8.28 7.74 1r9pA20 THR 74 HA 0.02 -0.05 0.30 -0.75 4.39 3.91 1r9pA20 THR 74 HB -0.09 -0.01 -0.01 -0.04 4.32 4.16 1r9pA20 THR 74 HG23 -0.13 -0.04 -0.04 -0.04 1.22 0.97 1r9pA20 GLU 75 H 0.01 0.62 -0.03 -0.55 8.60 8.66 1r9pA20 GLU 75 HA 0.02 0.02 0.56 -0.75 4.29 4.13 1r9pA20 GLU 75 HB2 0.02 0.17 0.23 -0.04 2.09 2.47 1r9pA20 GLU 75 HB3 0.15 -0.05 0.06 -0.04 1.99 2.10 1r9pA20 GLU 75 HG2 0.01 -0.00 0.18 -0.04 2.34 2.48 1r9pA20 GLU 75 HG3 -0.02 -0.03 0.08 -0.04 2.34 2.33 1r9pA20 TRP 76 H 0.22 0.52 -0.69 -0.55 7.97 7.47 1r9pA20 TRP 76 HA -0.02 0.13 0.77 -0.75 4.62 4.75 1r9pA20 TRP 76 HB2 -0.03 0.02 -0.17 -0.04 3.23 3.01 1r9pA20 TRP 76 HB3 -0.02 -0.08 -0.03 -0.04 3.23 3.05 1r9pA20 TRP 76 HD1 -0.03 0.05 -0.29 -0.04 7.22 6.91 1r9pA20 TRP 76 HE1 -0.02 -0.01 -0.06 -0.04 10.20 10.07 1r9pA20 TRP 76 HE3 -0.02 -0.01 -0.01 -0.04 7.59 7.51 1r9pA20 TRP 76 HZ2 -0.01 0.00 -0.03 -0.04 7.44 7.36 1r9pA20 TRP 76 HZ3 -0.01 -0.02 -0.00 -0.04 7.13 7.05 1r9pA20 TRP 76 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 1r9pA20 VAL 77 H 0.10 0.43 -0.12 -0.55 8.24 8.10 1r9pA20 VAL 77 HA 0.04 0.09 0.80 -0.75 4.13 4.30 1r9pA20 VAL 77 HB 0.04 -0.10 0.09 -0.04 2.12 2.10 1r9pA20 VAL 77 HG13 0.10 0.01 -0.16 -0.04 0.97 0.88 1r9pA20 VAL 77 HG23 0.06 0.06 -0.08 -0.04 0.95 0.94 1r9pA20 LYS 78 H 0.01 0.17 -0.18 -0.55 8.42 7.86 1r9pA20 LYS 78 HA 0.00 0.14 0.68 -0.75 4.32 4.38 1r9pA20 LYS 78 HB2 0.00 0.15 0.13 -0.04 1.87 2.11 1r9pA20 LYS 78 HB3 -0.02 -0.02 0.22 -0.04 1.79 1.94 1r9pA20 LYS 78 HG2 -0.00 0.17 -0.05 -0.04 1.46 1.53 1r9pA20 LYS 78 HG3 -0.00 -0.10 0.02 -0.04 1.46 1.34 1r9pA20 LYS 78 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.62 1r9pA20 LYS 78 HD3 -0.01 -0.01 -0.12 -0.04 1.68 1.50 1r9pA20 LYS 78 HE2 0.00 0.29 0.12 -0.04 2.99 3.36 1r9pA20 LYS 78 HE3 -0.01 -0.07 0.05 -0.04 2.99 2.92 1r9pA20 GLY 79 H -0.02 0.42 0.22 -0.55 8.43 8.51 1r9pA20 GLY 79 HA2 -0.02 -0.02 0.25 -0.51 4.01 3.71 1r9pA20 GLY 79 HA3 -0.04 0.17 0.83 -0.51 4.01 4.46 1r9pA20 LYS 80 H -0.03 0.17 -0.15 -0.55 8.42 7.86 1r9pA20 LYS 80 HA -0.06 0.20 0.83 -0.75 4.32 4.54 1r9pA20 LYS 80 HB2 -0.03 0.04 -0.04 -0.04 1.87 1.80 1r9pA20 LYS 80 HB3 -0.05 -0.13 0.11 -0.04 1.79 1.68 1r9pA20 LYS 80 HG2 -0.10 -0.03 -0.60 -0.04 1.46 0.69 1r9pA20 LYS 80 HG3 -0.13 0.28 -0.14 -0.04 1.46 1.44 1r9pA20 LYS 80 HD2 -0.10 -0.13 0.03 -0.04 1.69 1.44 1r9pA20 LYS 80 HD3 -0.14 0.07 -0.16 -0.04 1.68 1.41 1r9pA20 LYS 80 HE2 -0.24 -0.05 -0.02 -0.04 2.99 2.63 1r9pA20 LYS 80 HE3 -0.39 0.07 -0.06 -0.04 2.99 2.57 1r9pA20 SER 81 H -0.04 0.12 0.19 -0.55 8.46 8.18 1r9pA20 SER 81 HA -0.04 0.34 0.92 -0.75 4.49 4.96 1r9pA20 SER 81 HB2 -0.03 0.01 0.17 -0.04 3.95 4.06 1r9pA20 SER 81 HB3 -0.03 -0.16 0.13 -0.04 3.93 3.82 1r9pA20 LEU 82 H -0.06 0.39 0.27 -0.55 8.37 8.43 1r9pA20 LEU 82 HA -0.04 0.09 0.40 -0.75 4.35 4.05 1r9pA20 LEU 82 HB2 -0.10 0.01 0.15 -0.04 1.64 1.66 1r9pA20 LEU 82 HB3 -0.09 0.04 0.05 -0.04 1.64 1.60 1r9pA20 LEU 82 HG -0.10 -0.01 0.05 -0.04 1.64 1.54 1r9pA20 LEU 82 HD13 -0.28 0.02 0.02 -0.04 0.93 0.65 1r9pA20 LEU 82 HD23 -0.13 0.01 -0.01 -0.04 0.89 0.72 1r9pA20 GLU 83 H -0.03 0.04 -0.42 -0.55 8.60 7.64 1r9pA20 GLU 83 HA -0.01 0.15 0.41 -0.75 4.29 4.08 1r9pA20 GLU 83 HB2 -0.02 0.00 0.07 -0.04 2.09 2.10 1r9pA20 GLU 83 HB3 -0.02 -0.01 -0.02 -0.04 1.99 1.91 1r9pA20 GLU 83 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 1r9pA20 GLU 83 HG3 -0.01 0.04 0.05 -0.04 2.34 2.38 1r9pA20 GLU 84 H -0.01 0.20 -0.21 -0.55 8.60 8.03 1r9pA20 GLU 84 HA 0.01 0.12 0.53 -0.75 4.29 4.20 1r9pA20 GLU 84 HB2 -0.02 0.06 0.14 -0.04 2.09 2.24 1r9pA20 GLU 84 HB3 -0.00 0.05 0.06 -0.04 1.99 2.06 1r9pA20 GLU 84 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 1r9pA20 GLU 84 HG3 -0.03 -0.10 0.08 -0.04 2.34 2.25 1r9pA20 ALA 85 H 0.00 0.33 -0.15 -0.55 8.40 8.03 1r9pA20 ALA 85 HA 0.06 0.09 0.48 -0.75 4.34 4.21 1r9pA20 ALA 85 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 1r9pA20 GLY 86 H 0.01 0.27 -0.57 -0.55 8.43 7.59 1r9pA20 GLY 86 HA2 0.01 0.12 0.65 -0.51 4.01 4.27 1r9pA20 GLY 86 HA3 0.00 0.04 0.31 -0.51 4.01 3.86 1r9pA20 ALA 87 H 0.03 0.10 -0.68 -0.55 8.40 7.31 1r9pA20 ALA 87 HA 0.02 0.12 0.68 -0.75 4.34 4.40 1r9pA20 ALA 87 HB3 0.02 0.03 -0.03 -0.04 1.41 1.39 1r9pA20 ILE 88 H 0.06 0.39 0.12 -0.55 8.25 8.28 1r9pA20 ILE 88 HA 0.11 0.00 0.36 -0.75 4.18 3.89 1r9pA20 ILE 88 HB 0.08 0.02 0.00 -0.04 1.89 1.94 1r9pA20 ILE 88 HG12 0.09 0.23 0.25 -0.04 1.49 2.02 1r9pA20 ILE 88 HG13 0.05 -0.24 -0.03 -0.04 1.21 0.95 1r9pA20 ILE 88 HG23 0.33 0.00 0.07 -0.04 0.93 1.28 1r9pA20 ILE 88 HD13 0.08 -0.03 -0.02 -0.04 0.88 0.87 1r9pA20 LYS 89 H 0.02 -0.05 -0.84 -0.55 8.42 7.00 1r9pA20 LYS 89 HA 0.00 -0.02 0.23 -0.75 4.32 3.79 1r9pA20 LYS 89 HB2 0.01 0.31 -0.47 -0.04 1.87 1.69 1r9pA20 LYS 89 HB3 -0.01 -0.26 0.09 -0.04 1.79 1.57 1r9pA20 LYS 89 HG2 -0.00 -0.18 0.10 -0.04 1.46 1.34 1r9pA20 LYS 89 HG3 0.01 0.14 0.01 -0.04 1.46 1.57 1r9pA20 LYS 89 HD2 -0.01 -0.14 0.02 -0.04 1.69 1.52 1r9pA20 LYS 89 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.66 1r9pA20 LYS 89 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 1r9pA20 LYS 89 HE3 0.01 0.15 -0.04 -0.04 2.99 3.06 1r9pA20 ASN 90 H -0.02 0.13 0.12 -0.55 8.53 8.22 1r9pA20 ASN 90 HA -0.05 0.20 0.64 -0.75 4.76 4.80 1r9pA20 ASN 90 HB2 -0.05 -0.05 -0.25 -0.04 2.88 2.49 1r9pA20 ASN 90 HB3 -0.03 0.05 -0.02 -0.04 2.79 2.76 1r9pA20 ASN 90 HD21 -0.01 0.10 0.05 -0.04 7.03 7.12 1r9pA20 ASN 90 HD22 -0.01 0.07 0.07 -0.04 7.74 7.83 1r9pA20 SER 91 H -0.03 0.13 0.10 -0.55 8.46 8.11 1r9pA20 SER 91 HA -0.04 0.01 0.32 -0.75 4.49 4.03 1r9pA20 SER 91 HB2 -0.02 -0.02 0.12 -0.04 3.95 3.99 1r9pA20 SER 91 HB3 -0.02 0.12 -0.08 -0.04 3.93 3.90 1r9pA20 GLN 92 H -0.04 0.04 -0.91 -0.55 8.47 7.02 1r9pA20 GLN 92 HA -0.06 0.04 0.37 -0.75 4.36 3.96 1r9pA20 GLN 92 HB2 -0.02 0.10 0.10 -0.04 2.15 2.29 1r9pA20 GLN 92 HB3 -0.08 0.09 0.03 -0.04 2.02 2.01 1r9pA20 GLN 92 HG2 -0.14 -0.00 -0.07 -0.04 2.40 2.15 1r9pA20 GLN 92 HG3 -0.10 -0.08 -0.01 -0.04 2.39 2.17 1r9pA20 GLN 92 HE21 0.11 -0.02 0.00 -0.04 6.97 7.02 1r9pA20 GLN 92 HE22 0.18 -0.01 0.00 -0.04 7.69 7.82 1r9pA20 ILE 93 H -0.12 0.33 -0.01 -0.55 8.25 7.89 1r9pA20 ILE 93 HA -0.27 0.08 0.45 -0.75 4.18 3.69 1r9pA20 ILE 93 HB -0.13 -0.02 0.14 -0.04 1.89 1.84 1r9pA20 ILE 93 HG12 -0.37 0.01 0.01 -0.04 1.49 1.10 1r9pA20 ILE 93 HG13 -0.23 0.07 0.05 -0.04 1.21 1.05 1r9pA20 ILE 93 HG23 -0.18 -0.02 -0.08 -0.04 0.93 0.62 1r9pA20 ILE 93 HD13 -0.11 -0.01 -0.01 -0.04 0.88 0.71 1r9pA20 ALA 94 H -0.09 0.52 -0.27 -0.55 8.40 8.02 1r9pA20 ALA 94 HA -0.08 -0.03 0.33 -0.75 4.34 3.80 1r9pA20 ALA 94 HB3 -0.05 0.00 -0.02 -0.04 1.41 1.31 1r9pA20 GLU 95 H -0.07 0.56 -0.26 -0.55 8.60 8.28 1r9pA20 GLU 95 HA -0.04 0.03 0.53 -0.75 4.29 4.04 1r9pA20 GLU 95 HB2 -0.04 -0.04 0.11 -0.04 2.09 2.08 1r9pA20 GLU 95 HB3 -0.05 0.13 0.14 -0.04 1.99 2.16 1r9pA20 GLU 95 HG2 -0.03 0.03 -0.12 -0.04 2.34 2.17 1r9pA20 GLU 95 HG3 -0.03 -0.01 0.08 -0.04 2.34 2.34 1r9pA20 GLU 96 H -0.12 0.35 -0.18 -0.55 8.60 8.11 1r9pA20 GLU 96 HA -0.09 0.02 0.38 -0.75 4.29 3.85 1r9pA20 GLU 96 HB2 -0.23 0.06 0.20 -0.04 2.09 2.08 1r9pA20 GLU 96 HB3 -0.19 -0.01 0.07 -0.04 1.99 1.82 1r9pA20 GLU 96 HG2 -0.26 -0.04 -0.02 -0.04 2.34 1.98 1r9pA20 GLU 96 HG3 -0.11 0.02 0.05 -0.04 2.34 2.25 1r9pA20 LEU 97 H -0.10 0.33 -0.26 -0.55 8.37 7.80 1r9pA20 LEU 97 HA -0.06 0.17 0.78 -0.75 4.35 4.49 1r9pA20 LEU 97 HB2 -0.09 -0.03 0.00 -0.04 1.64 1.49 1r9pA20 LEU 97 HB3 -0.06 -0.01 -0.08 -0.04 1.64 1.45 1r9pA20 LEU 97 HG -0.05 0.05 0.04 -0.04 1.64 1.64 1r9pA20 LEU 97 HD13 -0.09 0.04 -0.23 -0.04 0.93 0.61 1r9pA20 LEU 97 HD23 -0.06 -0.03 -0.05 -0.04 0.89 0.71 1r9pA20 GLU 98 H -0.06 0.05 -0.41 -0.55 8.60 7.64 1r9pA20 GLU 98 HA -0.04 -0.03 0.46 -0.75 4.29 3.92 1r9pA20 GLU 98 HB2 -0.03 0.14 -0.20 -0.04 2.09 1.97 1r9pA20 GLU 98 HB3 -0.02 -0.10 0.09 -0.04 1.99 1.92 1r9pA20 GLU 98 HG2 -0.03 -0.04 0.11 -0.04 2.34 2.33 1r9pA20 GLU 98 HG3 -0.03 0.13 -0.13 -0.04 2.34 2.27 1r9pA20 LEU 99 H -0.04 0.14 0.11 -0.55 8.37 8.04 1r9pA20 LEU 99 HA -0.02 0.26 0.83 -0.75 4.35 4.66 1r9pA20 LEU 99 HB2 -0.03 -0.03 -0.09 -0.04 1.64 1.45 1r9pA20 LEU 99 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.56 1r9pA20 LEU 99 HG -0.05 0.03 0.12 -0.04 1.64 1.70 1r9pA20 LEU 99 HD13 -0.07 -0.04 -0.06 -0.04 0.93 0.72 1r9pA20 LEU 99 HD23 -0.06 0.07 -0.42 -0.04 0.89 0.44 1r9pA20 PRO 100 HA -0.01 0.21 0.46 -0.51 4.44 4.60 1r9pA20 PRO 100 HB2 0.00 -0.18 0.04 -0.04 2.28 2.10 1r9pA20 PRO 100 HB3 -0.00 0.15 0.11 -0.04 2.02 2.23 1r9pA20 PRO 100 HG2 0.01 -0.14 0.09 -0.04 2.03 1.95 1r9pA20 PRO 100 HG3 0.00 0.12 0.08 -0.04 2.03 2.19 1r9pA20 PRO 100 HD2 -0.01 0.02 0.18 -0.04 3.68 3.83 1r9pA20 PRO 100 HD3 -0.01 0.28 0.19 -0.04 3.65 4.07 1r9pA20 PRO 101 HA -0.00 0.07 0.42 -0.51 4.44 4.42 1r9pA20 PRO 101 HB2 -0.00 0.04 0.11 -0.04 2.28 2.39 1r9pA20 PRO 101 HB3 -0.01 0.06 0.12 -0.04 2.02 2.16 1r9pA20 PRO 101 HG2 -0.00 0.04 -0.01 -0.04 2.03 2.02 1r9pA20 PRO 101 HG3 -0.01 0.09 0.07 -0.04 2.03 2.15 1r9pA20 PRO 101 HD2 -0.00 0.09 0.20 -0.04 3.68 3.92 1r9pA20 PRO 101 HD3 -0.01 0.26 0.22 -0.04 3.65 4.09 1r9pA20 VAL 102 H 0.01 0.05 -0.66 -0.55 8.24 7.08 1r9pA20 VAL 102 HA 0.01 0.22 0.71 -0.75 4.13 4.32 1r9pA20 VAL 102 HB 0.01 -0.01 -0.02 -0.04 2.12 2.06 1r9pA20 VAL 102 HG13 -0.00 0.02 0.02 -0.04 0.97 0.97 1r9pA20 VAL 102 HG23 -0.00 0.02 -0.05 -0.04 0.95 0.88 1r9pA20 LYS 103 H 0.03 0.24 -0.16 -0.55 8.42 7.99 1r9pA20 LYS 103 HA 0.09 0.26 0.86 -0.75 4.32 4.78 1r9pA20 LYS 103 HB2 0.08 0.07 0.06 -0.04 1.87 2.03 1r9pA20 LYS 103 HB3 0.30 -0.11 0.17 -0.04 1.79 2.11 1r9pA20 LYS 103 HG2 -0.02 -0.04 0.00 -0.04 1.46 1.37 1r9pA20 LYS 103 HG3 0.01 0.13 -0.28 -0.04 1.46 1.28 1r9pA20 LYS 103 HD2 -0.00 0.07 -0.05 -0.04 1.69 1.67 1r9pA20 LYS 103 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.57 1r9pA20 LYS 103 HE2 0.04 0.02 0.01 -0.04 2.99 3.01 1r9pA20 LYS 103 HE3 0.09 -0.08 0.02 -0.04 2.99 2.97 1r9pA20 VAL 104 H 0.04 0.28 -0.45 -0.55 8.24 7.56 1r9pA20 VAL 104 HA -0.01 0.04 0.26 -0.75 4.13 3.67 1r9pA20 VAL 104 HB 0.02 0.06 -0.10 -0.04 2.12 2.07 1r9pA20 VAL 104 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.88 1r9pA20 VAL 104 HG23 0.01 0.02 -0.00 -0.04 0.95 0.93 1r9pA20 HIS 105 H 0.18 0.01 -1.16 -0.55 8.41 6.89 1r9pA20 HIS 105 HA -0.01 0.03 0.21 -0.75 4.63 4.11 1r9pA20 HIS 105 HB2 -0.01 0.05 0.02 -0.04 3.26 3.28 1r9pA20 HIS 105 HB3 -0.01 0.01 -0.00 -0.04 3.20 3.16 1r9pA20 HIS 105 HD2 -0.01 0.05 -0.11 -0.04 6.97 6.86 1r9pA20 HIS 105 HE1 -0.02 0.01 -0.11 -0.04 7.75 7.58 1r9pA20 CYS 106 H -0.38 0.69 -0.41 -0.55 8.50 7.85 1r9pA20 CYS 106 HA -0.62 0.04 0.34 -0.75 4.58 3.58 1r9pA20 CYS 106 HB2 -0.17 -0.01 0.07 -0.04 2.97 2.82 1r9pA20 CYS 106 HB3 -0.18 0.00 -0.02 -0.04 2.97 2.73 1r9pA20 SER 107 H -0.13 0.14 -0.02 -0.55 8.46 7.90 1r9pA20 SER 107 HA -0.09 0.03 0.31 -0.75 4.49 3.99 1r9pA20 SER 107 HB2 -0.07 -0.01 -0.05 -0.04 3.95 3.78 1r9pA20 SER 107 HB3 -0.07 0.04 0.07 -0.04 3.93 3.92 1r9pA20 ILE 108 H -0.06 0.46 -0.21 -0.55 8.25 7.88 1r9pA20 ILE 108 HA -0.03 -0.11 0.29 -0.75 4.18 3.58 1r9pA20 ILE 108 HB -0.02 0.09 -0.08 -0.04 1.89 1.84 1r9pA20 ILE 108 HG12 -0.00 -0.01 -0.00 -0.04 1.49 1.44 1r9pA20 ILE 108 HG13 -0.02 -0.08 -0.03 -0.04 1.21 1.04 1r9pA20 ILE 108 HG23 0.01 0.01 -0.17 -0.04 0.93 0.73 1r9pA20 ILE 108 HD13 0.01 0.00 -0.16 -0.04 0.88 0.69 1r9pA20 LEU 109 H -0.10 0.47 -0.62 -0.55 8.37 7.57 1r9pA20 LEU 109 HA -0.01 -0.06 0.33 -0.75 4.35 3.86 1r9pA20 LEU 109 HB2 -0.15 0.25 0.31 -0.04 1.64 2.00 1r9pA20 LEU 109 HB3 -0.06 -0.09 -0.00 -0.04 1.64 1.45 1r9pA20 LEU 109 HG 0.01 -0.04 -0.03 -0.04 1.64 1.53 1r9pA20 LEU 109 HD13 0.04 0.03 -0.09 -0.04 0.93 0.87 1r9pA20 LEU 109 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.75 1r9pA20 ALA 110 H -0.06 0.40 -0.05 -0.55 8.40 8.14 1r9pA20 ALA 110 HA -0.01 0.00 0.33 -0.75 4.34 3.90 1r9pA20 ALA 110 HB3 -0.05 -0.02 0.06 -0.04 1.41 1.36 1r9pA20 GLU 111 H -0.03 0.30 -0.12 -0.55 8.60 8.20 1r9pA20 GLU 111 HA -0.00 0.07 0.25 -0.75 4.29 3.86 1r9pA20 GLU 111 HB2 -0.02 -0.06 -0.14 -0.04 2.09 1.83 1r9pA20 GLU 111 HB3 -0.01 -0.07 0.09 -0.04 1.99 1.96 1r9pA20 GLU 111 HG2 0.00 0.08 -0.32 -0.04 2.34 2.07 1r9pA20 GLU 111 HG3 0.00 0.01 -0.15 -0.04 2.34 2.17 1r9pA20 ASP 112 H -0.01 0.27 0.01 -0.55 8.40 8.12 1r9pA20 ASP 112 HA 0.01 -0.06 0.32 -0.75 4.63 4.14 1r9pA20 ASP 112 HB2 0.00 -0.07 0.11 -0.04 2.71 2.71 1r9pA20 ASP 112 HB3 0.00 0.11 0.08 -0.04 2.70 2.85 1r9pA20 ALA 113 H 0.01 0.55 -0.38 -0.55 8.40 8.04 1r9pA20 ALA 113 HA 0.02 -0.09 0.23 -0.75 4.34 3.74 1r9pA20 ALA 113 HB3 0.02 0.06 0.11 -0.04 1.41 1.56 1r9pA20 ILE 114 H 0.02 0.51 0.05 -0.55 8.25 8.28 1r9pA20 ILE 114 HA 0.03 -0.07 0.31 -0.75 4.18 3.69 1r9pA20 ILE 114 HB 0.02 0.07 0.15 -0.04 1.89 2.09 1r9pA20 ILE 114 HG12 0.02 0.01 -0.04 -0.04 1.49 1.44 1r9pA20 ILE 114 HG13 0.01 -0.09 0.04 -0.04 1.21 1.14 1r9pA20 ILE 114 HG23 0.02 0.05 -0.17 -0.04 0.93 0.79 1r9pA20 ILE 114 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.84 1r9pA20 LYS 115 H 0.02 0.51 -0.71 -0.55 8.42 7.68 1r9pA20 LYS 115 HA 0.02 -0.05 0.44 -0.75 4.32 3.97 1r9pA20 LYS 115 HB2 0.01 -0.04 0.08 -0.04 1.87 1.87 1r9pA20 LYS 115 HB3 0.02 -0.01 0.21 -0.04 1.79 1.96 1r9pA20 LYS 115 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.38 1r9pA20 LYS 115 HG3 0.02 -0.05 0.03 -0.04 1.46 1.42 1r9pA20 LYS 115 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 1r9pA20 LYS 115 HD3 0.01 -0.05 -0.06 -0.04 1.68 1.54 1r9pA20 LYS 115 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1r9pA20 LYS 115 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1r9pA20 ALA 116 H 0.02 0.60 0.18 -0.55 8.40 8.65 1r9pA20 ALA 116 HA 0.02 -0.04 0.42 -0.75 4.34 3.99 1r9pA20 ALA 116 HB3 0.02 0.00 0.16 -0.04 1.41 1.55 1r9pA20 ALA 117 H 0.03 0.56 -0.54 -0.55 8.40 7.91 1r9pA20 ALA 117 HA 0.05 0.01 -0.13 -0.75 4.34 3.51 1r9pA20 ALA 117 HB3 0.04 0.02 -0.08 -0.04 1.41 1.35 1r9pA20 ILE 118 H 0.03 0.64 -0.02 -0.55 8.25 8.35 1r9pA20 ILE 118 HA 0.03 -0.03 0.40 -0.75 4.18 3.82 1r9pA20 ILE 118 HB 0.02 0.12 0.22 -0.04 1.89 2.21 1r9pA20 ILE 118 HG12 -0.04 -0.10 0.04 -0.04 1.49 1.35 1r9pA20 ILE 118 HG13 -0.00 0.17 0.14 -0.04 1.21 1.48 1r9pA20 ILE 118 HG23 0.01 -0.03 -0.04 -0.04 0.93 0.83 1r9pA20 ILE 118 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.76 1r9pA20 ALA 119 H 0.05 0.55 -0.15 -0.55 8.40 8.30 1r9pA20 ALA 119 HA 0.06 0.00 0.40 -0.75 4.34 4.05 1r9pA20 ALA 119 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 1r9pA20 ASP 120 H 0.05 0.69 -0.02 -0.55 8.40 8.57 1r9pA20 ASP 120 HA 0.03 -0.03 0.42 -0.75 4.63 4.29 1r9pA20 ASP 120 HB2 0.04 0.18 0.33 -0.04 2.71 3.22 1r9pA20 ASP 120 HB3 0.06 -0.19 0.21 -0.04 2.70 2.73 1r9pA20 TYR 121 H 0.17 0.36 -0.74 -0.55 8.29 7.53 1r9pA20 TYR 121 HA 0.01 0.10 0.49 -0.75 4.56 4.40 1r9pA20 TYR 121 HB2 0.01 -0.08 0.03 -0.04 3.06 2.97 1r9pA20 TYR 121 HB3 0.01 0.19 0.23 -0.04 2.98 3.37 1r9pA20 TYR 121 HD2 0.01 -0.03 -0.30 -0.04 7.15 6.79 1r9pA20 TYR 121 HE2 0.01 -0.06 -0.06 -0.04 6.85 6.70 1r9pA20 LYS 122 H 0.26 0.64 0.14 -0.55 8.42 8.90 1r9pA20 LYS 122 HA 0.05 0.03 0.42 -0.75 4.32 4.07 1r9pA20 LYS 122 HB2 0.19 0.04 0.15 -0.04 1.87 2.21 1r9pA20 LYS 122 HB3 0.09 0.01 0.05 -0.04 1.79 1.90 1r9pA20 LYS 122 HG2 0.06 -0.04 0.16 -0.04 1.46 1.60 1r9pA20 LYS 122 HG3 0.14 -0.01 0.06 -0.04 1.46 1.61 1r9pA20 LYS 122 HD2 0.06 -0.02 0.02 -0.04 1.69 1.71 1r9pA20 LYS 122 HD3 0.07 -0.00 0.01 -0.04 1.68 1.72 1r9pA20 LYS 122 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 1r9pA20 LYS 122 HE3 0.04 -0.01 0.03 -0.04 2.99 3.01 1r9pA20 ALA 123 H 0.01 0.22 -1.08 -0.55 8.40 7.01 1r9pA20 ALA 123 HA 0.02 0.03 0.64 -0.75 4.34 4.28 1r9pA20 ALA 123 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1r9pA20 LYS 124 H -0.09 0.46 -0.13 -0.55 8.42 8.11 1r9pA20 LYS 124 HA -0.02 0.05 0.69 -0.75 4.32 4.28 1r9pA20 LYS 124 HB2 -0.11 0.19 0.19 -0.04 1.87 2.09 1r9pA20 LYS 124 HB3 -0.11 -0.09 0.12 -0.04 1.79 1.67 1r9pA20 LYS 124 HG2 -0.04 0.04 -0.05 -0.04 1.46 1.38 1r9pA20 LYS 124 HG3 -0.02 -0.07 0.01 -0.04 1.46 1.34 1r9pA20 LYS 124 HD2 0.04 -0.06 -0.19 -0.04 1.69 1.43 1r9pA20 LYS 124 HD3 -0.01 0.15 0.03 -0.04 1.68 1.81 1r9pA20 LYS 124 HE2 0.00 0.26 0.15 -0.04 2.99 3.36 1r9pA20 LYS 124 HE3 0.03 -0.08 0.03 -0.04 2.99 2.92 1r9pA20 GLN 125 H -0.05 0.11 -0.78 -0.55 8.47 7.20 1r9pA20 GLN 125 HA -0.10 0.20 0.85 -0.75 4.36 4.56 1r9pA20 GLN 125 HB2 -0.16 0.08 -0.10 -0.04 2.15 1.93 1r9pA20 GLN 125 HB3 -0.03 0.05 -0.01 -0.04 2.02 1.98 1r9pA20 GLN 125 HG2 -0.00 -0.04 -0.03 -0.04 2.40 2.28 1r9pA20 GLN 125 HG3 -0.04 0.02 0.07 -0.04 2.39 2.40 1r9pA20 GLN 125 HE21 0.07 -0.04 -0.03 -0.04 6.97 6.93 1r9pA20 GLN 125 HE22 0.05 -0.02 -0.03 -0.04 7.69 7.65 1r9pA20 GLY 126 H -0.01 0.09 -0.00 -0.55 8.43 7.96 1r9pA20 GLY 126 HA2 0.00 0.06 0.38 -0.51 4.01 3.94 1r9pA20 GLY 126 HA3 0.02 -0.00 0.41 -0.51 4.01 3.93 1r9pA20 LEU 127 H -0.03 0.07 0.07 -0.55 8.37 7.93 1r9pA20 LEU 127 HA -0.04 0.29 0.75 -0.75 4.35 4.59 1r9pA20 LEU 127 HB2 -0.01 0.04 0.05 -0.04 1.64 1.68 1r9pA20 LEU 127 HB3 0.01 -0.02 0.14 -0.04 1.64 1.73 1r9pA20 LEU 127 HG 0.01 -0.00 -0.40 -0.04 1.64 1.21 1r9pA20 LEU 127 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1r9pA20 LEU 127 HD23 0.00 0.04 0.09 -0.04 0.89 0.98 1r9pA20 GLU 128 H -0.11 0.04 -0.19 -0.55 8.60 7.80 1r9pA20 GLU 128 HA -0.20 0.03 0.25 -0.75 4.29 3.62 1r9pA20 GLU 128 HB2 -0.52 0.17 -0.10 -0.04 2.09 1.61 1r9pA20 GLU 128 HB3 -0.35 -0.02 0.12 -0.04 1.99 1.70 1r9pA20 GLU 128 HG2 -0.14 -0.01 -0.31 -0.04 2.34 1.84 1r9pA20 GLU 128 HG3 -0.15 0.02 -0.36 -0.04 2.34 1.82 1r9pA20 HIS 129 H -0.30 -0.06 -0.94 -0.55 8.41 6.57 1r9pA20 HIS 129 HA -0.50 0.11 0.68 -0.75 4.63 4.16 1r9pA20 HIS 129 HB2 -0.14 0.06 -0.09 -0.04 3.26 3.05 1r9pA20 HIS 129 HB3 -0.13 -0.14 -0.01 -0.04 3.20 2.88 1r9pA20 HIS 129 HD2 -0.09 0.01 -0.05 -0.04 6.97 6.80 1r9pA20 HIS 129 HE1 -0.07 -0.05 0.03 -0.04 7.75 7.62 1r9pA20 HIS 130 H -0.03 -0.10 0.17 -0.55 8.41 7.91 1r9pA20 HIS 130 HA 0.07 0.18 0.62 -0.75 4.63 4.74 1r9pA20 HIS 130 HB2 -0.13 -0.02 -0.08 -0.04 3.26 2.99 1r9pA20 HIS 130 HB3 0.01 0.05 0.08 -0.04 3.20 3.29 1r9pA20 HIS 130 HD2 0.17 -0.02 -0.04 -0.04 6.97 7.04 1r9pA20 HIS 130 HE1 -0.01 0.09 -0.15 -0.04 7.75 7.64 1r9pA20 HIS 131 H 0.24 -0.08 0.18 -0.55 8.41 8.20 1r9pA20 HIS 131 HA -0.25 0.13 0.51 -0.75 4.63 4.26 1r9pA20 HIS 131 HB2 0.01 0.04 0.27 -0.04 3.26 3.54 1r9pA20 HIS 131 HB3 0.04 -0.06 0.13 -0.04 3.20 3.26 1r9pA20 HIS 131 HD2 0.03 0.01 0.01 -0.04 6.97 6.98 1r9pA20 HIS 131 HE1 0.08 0.05 0.00 -0.04 7.75 7.84 1r9pA20 HIS 132 H -1.25 0.34 0.33 -0.55 8.41 7.28 1r9pA20 HIS 132 HA 0.06 0.08 0.28 -0.75 4.63 4.29 1r9pA20 HIS 132 HB2 0.07 0.00 0.05 -0.04 3.26 3.34 1r9pA20 HIS 132 HB3 0.05 0.02 0.15 -0.04 3.20 3.37 1r9pA20 HIS 132 HD2 0.02 -0.02 0.05 -0.04 6.97 6.97 1r9pA20 HIS 132 HE1 0.03 -0.05 0.11 -0.04 7.75 7.80 1r9pA20 HIS 133 H 0.17 -0.16 -1.43 -0.55 8.41 6.44 1r9pA20 HIS 133 HA 0.09 0.23 0.85 -0.75 4.63 5.04 1r9pA20 HIS 133 HB2 0.08 -0.01 -0.09 -0.04 3.26 3.20 1r9pA20 HIS 133 HB3 0.10 -0.04 -0.06 -0.04 3.20 3.16 1r9pA20 HIS 133 HD2 0.05 0.03 0.07 -0.04 6.97 7.08 1r9pA20 HIS 133 HE1 -0.03 -0.01 0.00 -0.04 7.75 7.67 1r9pA20 HIS 134 H 0.11 0.52 0.01 -0.55 8.41 8.51 1r9pA20 HIS 134 HA -0.15 0.11 0.22 -0.75 4.63 4.05 1r9pA20 HIS 134 HB2 -0.21 0.16 -0.37 -0.04 3.26 2.80 1r9pA20 HIS 134 HB3 -0.11 -0.06 -0.02 -0.04 3.20 2.97 1r9pA20 HIS 134 HD2 -0.11 -0.02 0.03 -0.04 6.97 6.82 1r9pA20 HIS 134 HE1 -0.10 -0.01 0.02 -0.04 7.75 7.62