============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 3 0.900 -14.864 -19.904 -29.337 -99.200 -91.000 PHE 14 1.000 8.350 -10.033 -42.865 -99.200 -91.000 PHE 17 1.000 5.018 2.685 -31.550 -99.200 -91.000 PHE 38 1.000 -0.479 -1.364 -43.864 -99.200 -91.000 PHE 56 1.000 1.364 1.259 -30.155 -99.200 -91.000 TYR 58 0.840 3.482 -2.603 -32.439 -99.200 -91.000 PHE 61 1.000 2.961 -4.171 -42.861 -99.200 -91.000 PHE 79 1.000 -10.915 9.789 -38.283 -99.200 -91.000 PHE 109 1.000 4.824 16.398 -0.932 -99.200 -91.000 PHE 120 1.000 12.308 0.588 -1.274 -99.200 -91.000 TYR 140 0.840 4.853 0.237 -9.457 -99.200 -91.000 PHE 143 1.000 12.838 -4.536 -5.781 -99.200 -91.000 TYR 169 0.840 0.091 -0.203 1.685 -99.200 -91.000 TYR 170 0.840 0.770 -6.815 -0.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rkjA9 GLY 1 HA2 -0.00 -0.01 0.14 -0.51 4.01 3.62 1rkjA9 GLY 1 HA3 0.02 -0.08 0.21 -0.51 4.01 3.64 1rkjA9 SER 2 H -0.01 0.09 0.02 -0.55 8.46 8.02 1rkjA9 SER 2 HA 0.00 0.17 0.61 -0.75 4.49 4.52 1rkjA9 SER 2 HB2 -0.08 -0.03 0.06 -0.04 3.95 3.86 1rkjA9 SER 2 HB3 -0.04 -0.02 0.18 -0.04 3.93 4.01 1rkjA9 HIS 3 H 0.08 0.24 0.05 -0.55 8.41 8.25 1rkjA9 HIS 3 HA 0.00 0.19 0.86 -0.75 4.63 4.93 1rkjA9 HIS 3 HB2 0.00 -0.09 -0.04 -0.04 3.26 3.09 1rkjA9 HIS 3 HB3 0.00 0.04 -0.08 -0.04 3.20 3.12 1rkjA9 HIS 3 HD2 0.00 0.00 0.10 -0.04 6.97 7.03 1rkjA9 HIS 3 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 1rkjA9 MET 4 H 0.13 0.21 -0.03 -0.55 8.47 8.23 1rkjA9 MET 4 HA 0.01 0.08 0.40 -0.75 4.52 4.25 1rkjA9 MET 4 HB2 0.04 0.26 -0.17 -0.04 2.15 2.24 1rkjA9 MET 4 HB3 0.03 -0.15 0.00 -0.04 2.03 1.88 1rkjA9 MET 4 HG2 0.01 -0.04 -0.14 -0.04 2.63 2.42 1rkjA9 MET 4 HG3 0.01 0.03 0.07 -0.04 2.56 2.63 1rkjA9 MET 4 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 1rkjA9 VAL 5 H 0.04 0.18 0.09 -0.55 8.24 7.99 1rkjA9 VAL 5 HA 0.00 0.18 0.90 -0.75 4.13 4.45 1rkjA9 VAL 5 HB 0.02 0.04 -0.01 -0.04 2.12 2.13 1rkjA9 VAL 5 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 1rkjA9 VAL 5 HG23 0.01 -0.00 -0.09 -0.04 0.95 0.82 1rkjA9 GLU 6 H 0.00 0.11 0.12 -0.55 8.60 8.29 1rkjA9 GLU 6 HA 0.03 0.16 0.49 -0.75 4.29 4.22 1rkjA9 GLU 6 HB2 0.00 -0.02 0.20 -0.04 2.09 2.24 1rkjA9 GLU 6 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 1rkjA9 GLU 6 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 1rkjA9 GLU 6 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 1rkjA9 GLY 7 H 0.01 -0.01 0.09 -0.55 8.43 7.98 1rkjA9 GLY 7 HA2 0.02 0.01 0.22 -0.51 4.01 3.74 1rkjA9 GLY 7 HA3 0.02 0.27 0.79 -0.51 4.01 4.58 1rkjA9 SER 8 H 0.01 -0.05 0.07 -0.55 8.46 7.94 1rkjA9 SER 8 HA 0.01 0.03 0.26 -0.75 4.49 4.04 1rkjA9 SER 8 HB2 0.00 -0.06 0.06 -0.04 3.95 3.91 1rkjA9 SER 8 HB3 0.01 0.14 -0.11 -0.04 3.93 3.92 1rkjA9 GLU 9 H 0.01 0.07 0.13 -0.55 8.60 8.27 1rkjA9 GLU 9 HA 0.01 -0.00 0.39 -0.75 4.29 3.94 1rkjA9 GLU 9 HB2 0.01 -0.03 0.18 -0.04 2.09 2.21 1rkjA9 GLU 9 HB3 0.01 0.05 0.15 -0.04 1.99 2.16 1rkjA9 GLU 9 HG2 0.01 0.01 0.06 -0.04 2.34 2.39 1rkjA9 GLU 9 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1rkjA9 SER 10 H 0.02 0.10 0.24 -0.55 8.46 8.27 1rkjA9 SER 10 HA 0.02 -0.08 0.38 -0.75 4.49 4.05 1rkjA9 SER 10 HB2 0.01 0.12 -0.06 -0.04 3.95 3.97 1rkjA9 SER 10 HB3 0.01 -0.02 -0.03 -0.04 3.93 3.84 1rkjA9 THR 11 H 0.01 0.06 0.00 -0.55 8.28 7.80 1rkjA9 THR 11 HA 0.01 0.07 0.30 -0.75 4.39 4.02 1rkjA9 THR 11 HB 0.00 -0.06 0.04 -0.04 4.32 4.26 1rkjA9 THR 11 HG23 0.00 0.01 0.07 -0.04 1.22 1.27 1rkjA9 THR 12 H 0.01 0.11 -0.05 -0.55 8.28 7.80 1rkjA9 THR 12 HA -0.03 0.09 0.29 -0.75 4.39 3.99 1rkjA9 THR 12 HB 0.06 0.20 0.27 -0.04 4.32 4.82 1rkjA9 THR 12 HG23 0.17 -0.04 -0.17 -0.04 1.22 1.14 1rkjA9 PRO 13 HA -0.08 0.05 0.32 -0.51 4.44 4.22 1rkjA9 PRO 13 HB2 -0.48 -0.05 0.06 -0.04 2.28 1.77 1rkjA9 PRO 13 HB3 -0.17 0.04 0.05 -0.04 2.02 1.91 1rkjA9 PRO 13 HG2 -0.27 0.03 0.07 -0.04 2.03 1.82 1rkjA9 PRO 13 HG3 -0.13 0.05 0.06 -0.04 2.03 1.98 1rkjA9 PRO 13 HD2 -0.29 0.10 0.18 -0.04 3.68 3.63 1rkjA9 PRO 13 HD3 -0.11 0.17 0.14 -0.04 3.65 3.80 1rkjA9 PHE 14 H -0.63 0.03 -0.19 -0.55 8.34 7.00 1rkjA9 PHE 14 HA 0.02 -0.02 0.37 -0.75 4.62 4.24 1rkjA9 PHE 14 HB2 0.08 0.29 -0.01 -0.04 3.15 3.46 1rkjA9 PHE 14 HB3 0.08 -0.06 0.01 -0.04 3.06 3.04 1rkjA9 PHE 14 HD2 -0.01 0.10 -0.06 -0.04 7.28 7.26 1rkjA9 PHE 14 HE2 -0.01 0.03 -0.09 -0.04 7.38 7.27 1rkjA9 PHE 14 HZ -0.01 -0.01 -0.09 -0.04 7.32 7.17 1rkjA9 ASN 15 H 0.18 0.19 0.34 -0.55 8.53 8.69 1rkjA9 ASN 15 HA 0.17 -0.09 0.65 -0.75 4.76 4.74 1rkjA9 ASN 15 HB2 -0.30 -0.01 0.33 -0.04 2.88 2.86 1rkjA9 ASN 15 HB3 -0.06 0.06 0.33 -0.04 2.79 3.07 1rkjA9 ASN 15 HD21 -0.08 -0.09 0.01 -0.04 7.03 6.83 1rkjA9 ASN 15 HD22 0.01 -0.09 -0.00 -0.04 7.74 7.61 1rkjA9 LEU 16 H -0.04 0.48 0.44 -0.55 8.37 8.70 1rkjA9 LEU 16 HA 0.13 0.27 1.04 -0.75 4.35 5.03 1rkjA9 LEU 16 HB2 0.37 -0.07 -0.03 -0.04 1.64 1.87 1rkjA9 LEU 16 HB3 0.22 -0.01 -0.07 -0.04 1.64 1.74 1rkjA9 LEU 16 HG 0.13 0.07 0.02 -0.04 1.64 1.82 1rkjA9 LEU 16 HD13 0.23 -0.00 -0.07 -0.04 0.93 1.05 1rkjA9 LEU 16 HD23 0.16 0.05 0.17 -0.04 0.89 1.23 1rkjA9 PHE 17 H 0.31 0.43 0.28 -0.55 8.34 8.81 1rkjA9 PHE 17 HA 0.55 0.18 1.04 -0.75 4.62 5.64 1rkjA9 PHE 17 HB2 0.43 -0.01 -0.37 -0.04 3.15 3.15 1rkjA9 PHE 17 HB3 0.24 -0.19 -0.09 -0.04 3.06 2.98 1rkjA9 PHE 17 HD2 0.35 -0.07 -0.51 -0.04 7.28 7.01 1rkjA9 PHE 17 HE2 -0.02 -0.07 -0.22 -0.04 7.38 7.03 1rkjA9 PHE 17 HZ -0.28 -0.04 -0.11 -0.04 7.32 6.85 1rkjA9 ILE 18 H -0.10 0.50 0.08 -0.55 8.25 8.17 1rkjA9 ILE 18 HA 0.19 0.27 0.91 -0.75 4.18 4.80 1rkjA9 ILE 18 HB -0.17 -0.19 -0.18 -0.04 1.89 1.31 1rkjA9 ILE 18 HG12 0.02 0.02 -0.17 -0.04 1.49 1.33 1rkjA9 ILE 18 HG13 0.09 0.06 -0.15 -0.04 1.21 1.17 1rkjA9 ILE 18 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1rkjA9 ILE 18 HD13 0.09 0.01 -0.43 -0.04 0.88 0.51 1rkjA9 GLY 19 H 0.15 0.45 0.39 -0.55 8.43 8.88 1rkjA9 GLY 19 HA2 0.16 -0.03 0.50 -0.51 4.01 4.13 1rkjA9 GLY 19 HA3 0.37 0.15 0.35 -0.51 4.01 4.37 1rkjA9 ASN 20 H 0.14 0.25 0.09 -0.55 8.53 8.46 1rkjA9 ASN 20 HA 0.07 0.07 0.38 -0.75 4.76 4.54 1rkjA9 ASN 20 HB2 0.06 0.03 0.05 -0.04 2.88 2.99 1rkjA9 ASN 20 HB3 0.10 0.04 -0.30 -0.04 2.79 2.59 1rkjA9 ASN 20 HD21 0.04 -0.02 -0.11 -0.04 7.03 6.89 1rkjA9 ASN 20 HD22 0.04 0.25 -0.09 -0.04 7.74 7.90 1rkjA9 LEU 21 H 0.06 0.30 -0.52 -0.55 8.37 7.67 1rkjA9 LEU 21 HA 0.04 -0.05 0.35 -0.75 4.35 3.94 1rkjA9 LEU 21 HB2 0.01 0.07 0.03 -0.04 1.64 1.71 1rkjA9 LEU 21 HB3 0.00 -0.08 0.05 -0.04 1.64 1.58 1rkjA9 LEU 21 HG 0.01 -0.03 -0.06 -0.04 1.64 1.52 1rkjA9 LEU 21 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.83 1rkjA9 LEU 21 HD23 0.05 0.04 -0.19 -0.04 0.89 0.75 1rkjA9 ASN 22 H -0.01 0.29 0.47 -0.55 8.53 8.73 1rkjA9 ASN 22 HA -0.01 0.12 0.32 -0.75 4.76 4.44 1rkjA9 ASN 22 HB2 -0.06 -0.04 0.08 -0.04 2.88 2.82 1rkjA9 ASN 22 HB3 -0.01 0.30 0.39 -0.04 2.79 3.42 1rkjA9 ASN 22 HD21 -0.18 0.03 -0.19 -0.04 7.03 6.66 1rkjA9 ASN 22 HD22 -0.50 0.12 -0.35 -0.04 7.74 6.98 1rkjA9 PRO 23 HA -0.03 0.08 0.41 -0.51 4.44 4.39 1rkjA9 PRO 23 HB2 -0.04 0.04 -0.00 -0.04 2.28 2.24 1rkjA9 PRO 23 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 1rkjA9 PRO 23 HG2 -0.02 0.06 0.09 -0.04 2.03 2.12 1rkjA9 PRO 23 HG3 -0.01 0.06 0.11 -0.04 2.03 2.14 1rkjA9 PRO 23 HD2 -0.03 0.11 0.19 -0.04 3.68 3.90 1rkjA9 PRO 23 HD3 -0.01 0.17 0.20 -0.04 3.65 3.97 1rkjA9 ASN 24 H -0.10 0.02 -0.67 -0.55 8.53 7.24 1rkjA9 ASN 24 HA -0.09 0.24 0.87 -0.75 4.76 5.02 1rkjA9 ASN 24 HB2 -0.10 -0.02 -0.10 -0.04 2.88 2.62 1rkjA9 ASN 24 HB3 -0.21 -0.03 0.08 -0.04 2.79 2.59 1rkjA9 ASN 24 HD21 -0.10 -0.02 0.02 -0.04 7.03 6.88 1rkjA9 ASN 24 HD22 -0.25 -0.00 0.13 -0.04 7.74 7.58 1rkjA9 LYS 25 H -0.09 0.37 -0.19 -0.55 8.42 7.95 1rkjA9 LYS 25 HA -0.21 0.09 0.41 -0.75 4.32 3.85 1rkjA9 LYS 25 HB2 -0.02 -0.19 0.11 -0.04 1.87 1.72 1rkjA9 LYS 25 HB3 -0.05 -0.09 0.12 -0.04 1.79 1.74 1rkjA9 LYS 25 HG2 -0.00 0.00 -0.01 -0.04 1.46 1.40 1rkjA9 LYS 25 HG3 -0.04 0.28 0.09 -0.04 1.46 1.76 1rkjA9 LYS 25 HD2 -0.02 -0.09 -0.47 -0.04 1.69 1.07 1rkjA9 LYS 25 HD3 -0.01 -0.03 -0.11 -0.04 1.68 1.49 1rkjA9 LYS 25 HE2 -0.06 -0.07 -0.14 -0.04 2.99 2.68 1rkjA9 LYS 25 HE3 -0.03 -0.08 -0.31 -0.04 2.99 2.53 1rkjA9 SER 26 H -0.01 0.12 -0.00 -0.55 8.46 8.01 1rkjA9 SER 26 HA -0.01 0.04 0.41 -0.75 4.49 4.18 1rkjA9 SER 26 HB2 -0.03 0.30 -0.42 -0.04 3.95 3.76 1rkjA9 SER 26 HB3 0.05 -0.20 0.01 -0.04 3.93 3.74 1rkjA9 VAL 27 H 0.01 0.20 0.11 -0.55 8.24 8.01 1rkjA9 VAL 27 HA -0.00 0.11 0.29 -0.75 4.13 3.78 1rkjA9 VAL 27 HB 0.00 0.03 0.13 -0.04 2.12 2.24 1rkjA9 VAL 27 HG13 0.01 0.01 0.10 -0.04 0.97 1.04 1rkjA9 VAL 27 HG23 -0.00 0.02 -0.14 -0.04 0.95 0.78 1rkjA9 ALA 28 H 0.01 0.10 -0.12 -0.55 8.40 7.84 1rkjA9 ALA 28 HA 0.01 0.05 0.32 -0.75 4.34 3.97 1rkjA9 ALA 28 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1rkjA9 GLU 29 H 0.07 0.13 -0.29 -0.55 8.60 7.97 1rkjA9 GLU 29 HA 0.05 0.01 0.47 -0.75 4.29 4.06 1rkjA9 GLU 29 HB2 0.24 -0.02 0.15 -0.04 2.09 2.42 1rkjA9 GLU 29 HB3 0.32 0.09 0.05 -0.04 1.99 2.41 1rkjA9 GLU 29 HG2 0.16 -0.07 0.02 -0.04 2.34 2.42 1rkjA9 GLU 29 HG3 0.57 0.07 -0.01 -0.04 2.34 2.93 1rkjA9 LEU 30 H 0.06 0.43 0.03 -0.55 8.37 8.34 1rkjA9 LEU 30 HA 0.03 -0.06 0.30 -0.75 4.35 3.87 1rkjA9 LEU 30 HB2 -0.03 0.06 -0.03 -0.04 1.64 1.60 1rkjA9 LEU 30 HB3 -0.03 -0.08 -0.05 -0.04 1.64 1.44 1rkjA9 LEU 30 HG 0.01 0.15 -0.36 -0.04 1.64 1.41 1rkjA9 LEU 30 HD13 -0.01 -0.07 -0.19 -0.04 0.93 0.62 1rkjA9 LEU 30 HD23 0.04 -0.06 -0.02 -0.04 0.89 0.81 1rkjA9 LYS 31 H -0.01 0.50 -0.32 -0.55 8.42 8.03 1rkjA9 LYS 31 HA -0.03 0.02 0.37 -0.75 4.32 3.92 1rkjA9 LYS 31 HB2 -0.01 0.07 0.11 -0.04 1.87 1.99 1rkjA9 LYS 31 HB3 -0.02 0.02 0.07 -0.04 1.79 1.82 1rkjA9 LYS 31 HG2 -0.04 -0.01 -0.12 -0.04 1.46 1.24 1rkjA9 LYS 31 HG3 -0.02 0.09 -0.21 -0.04 1.46 1.28 1rkjA9 LYS 31 HD2 -0.02 0.18 0.03 -0.04 1.69 1.84 1rkjA9 LYS 31 HD3 -0.02 -0.11 -0.11 -0.04 1.68 1.40 1rkjA9 LYS 31 HE2 -0.01 -0.10 -0.09 -0.04 2.99 2.75 1rkjA9 LYS 31 HE3 -0.01 0.05 0.00 -0.04 2.99 2.99 1rkjA9 VAL 32 H -0.01 0.49 0.06 -0.55 8.24 8.23 1rkjA9 VAL 32 HA -0.02 -0.04 0.49 -0.75 4.13 3.80 1rkjA9 VAL 32 HB -0.03 0.03 0.27 -0.04 2.12 2.36 1rkjA9 VAL 32 HG13 -0.05 -0.04 -0.04 -0.04 0.97 0.81 1rkjA9 VAL 32 HG23 -0.01 0.02 0.08 -0.04 0.95 1.00 1rkjA9 ALA 33 H -0.04 0.62 0.08 -0.55 8.40 8.51 1rkjA9 ALA 33 HA -0.10 0.01 0.31 -0.75 4.34 3.80 1rkjA9 ALA 33 HB3 -0.05 0.04 -0.00 -0.04 1.41 1.36 1rkjA9 ILE 34 H -0.06 0.47 -0.46 -0.55 8.25 7.65 1rkjA9 ILE 34 HA -0.28 -0.00 0.38 -0.75 4.18 3.53 1rkjA9 ILE 34 HB -0.02 0.18 0.10 -0.04 1.89 2.10 1rkjA9 ILE 34 HG12 -0.05 0.30 0.05 -0.04 1.49 1.75 1rkjA9 ILE 34 HG13 -0.02 -0.12 -0.09 -0.04 1.21 0.94 1rkjA9 ILE 34 HG23 0.07 -0.04 -0.13 -0.04 0.93 0.79 1rkjA9 ILE 34 HD13 -0.09 -0.03 -0.17 -0.04 0.88 0.55 1rkjA9 SER 35 H -0.04 0.48 -0.05 -0.55 8.46 8.31 1rkjA9 SER 35 HA 0.06 -0.03 0.40 -0.75 4.49 4.17 1rkjA9 SER 35 HB2 0.00 -0.07 0.08 -0.04 3.95 3.92 1rkjA9 SER 35 HB3 -0.02 0.15 0.32 -0.04 3.93 4.34 1rkjA9 GLU 36 H -0.04 0.39 0.10 -0.55 8.60 8.52 1rkjA9 GLU 36 HA -0.02 -0.01 0.32 -0.75 4.29 3.83 1rkjA9 GLU 36 HB2 -0.06 0.09 -0.01 -0.04 2.09 2.06 1rkjA9 GLU 36 HB3 -0.05 0.00 -0.04 -0.04 1.99 1.87 1rkjA9 GLU 36 HG2 -0.03 -0.03 0.04 -0.04 2.34 2.29 1rkjA9 GLU 36 HG3 -0.04 -0.02 -0.00 -0.04 2.34 2.23 1rkjA9 LEU 37 H -0.11 0.40 -0.64 -0.55 8.37 7.47 1rkjA9 LEU 37 HA -0.10 -0.01 0.38 -0.75 4.35 3.87 1rkjA9 LEU 37 HB2 -0.19 0.10 0.13 -0.04 1.64 1.64 1rkjA9 LEU 37 HB3 -0.36 0.06 0.22 -0.04 1.64 1.51 1rkjA9 LEU 37 HG -0.35 -0.09 0.01 -0.04 1.64 1.16 1rkjA9 LEU 37 HD13 -1.00 -0.03 -0.29 -0.04 0.93 -0.44 1rkjA9 LEU 37 HD23 -0.12 -0.04 0.03 -0.04 0.89 0.72 1rkjA9 PHE 38 H -0.18 0.69 0.01 -0.55 8.34 8.30 1rkjA9 PHE 38 HA 0.04 -0.04 0.34 -0.75 4.62 4.21 1rkjA9 PHE 38 HB2 -0.05 0.19 0.12 -0.04 3.15 3.37 1rkjA9 PHE 38 HB3 0.01 -0.16 -0.01 -0.04 3.06 2.87 1rkjA9 PHE 38 HD2 0.00 0.02 -0.08 -0.04 7.28 7.18 1rkjA9 PHE 38 HE2 0.07 -0.04 -0.11 -0.04 7.38 7.26 1rkjA9 PHE 38 HZ 0.34 -0.03 -0.13 -0.04 7.32 7.46 1rkjA9 ALA 39 H 0.06 0.46 -0.60 -0.55 8.40 7.77 1rkjA9 ALA 39 HA 0.06 0.06 0.43 -0.75 4.34 4.13 1rkjA9 ALA 39 HB3 0.02 -0.03 0.02 -0.04 1.41 1.37 1rkjA9 LYS 40 H 0.01 0.62 -0.06 -0.55 8.42 8.45 1rkjA9 LYS 40 HA 0.01 0.02 0.49 -0.75 4.32 4.08 1rkjA9 LYS 40 HB2 -0.01 0.11 0.16 -0.04 1.87 2.10 1rkjA9 LYS 40 HB3 -0.01 -0.08 0.07 -0.04 1.79 1.72 1rkjA9 LYS 40 HG2 -0.01 0.13 0.12 -0.04 1.46 1.65 1rkjA9 LYS 40 HG3 -0.03 -0.03 0.00 -0.04 1.46 1.36 1rkjA9 LYS 40 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 1rkjA9 LYS 40 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 1rkjA9 LYS 40 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.86 1rkjA9 LYS 40 HE3 -0.04 0.02 -0.06 -0.04 2.99 2.87 1rkjA9 ASN 41 H 0.05 0.45 -0.16 -0.55 8.53 8.33 1rkjA9 ASN 41 HA 0.04 0.05 0.46 -0.75 4.76 4.55 1rkjA9 ASN 41 HB2 0.16 0.07 0.02 -0.04 2.88 3.08 1rkjA9 ASN 41 HB3 0.10 -0.11 0.04 -0.04 2.79 2.78 1rkjA9 ASN 41 HD21 0.00 -0.04 -0.00 -0.04 7.03 6.96 1rkjA9 ASN 41 HD22 0.02 0.14 -0.08 -0.04 7.74 7.79 1rkjA9 ASP 42 H 0.06 0.18 -1.03 -0.55 8.40 7.06 1rkjA9 ASP 42 HA 0.03 0.09 0.31 -0.75 4.63 4.31 1rkjA9 ASP 42 HB2 0.02 0.04 -0.40 -0.04 2.71 2.33 1rkjA9 ASP 42 HB3 0.02 -0.09 0.25 -0.04 2.70 2.83 1rkjA9 LEU 43 H 0.03 0.55 0.37 -0.55 8.37 8.78 1rkjA9 LEU 43 HA 0.00 -0.04 0.33 -0.75 4.35 3.89 1rkjA9 LEU 43 HB2 0.01 -0.19 0.08 -0.04 1.64 1.50 1rkjA9 LEU 43 HB3 0.05 0.09 -0.00 -0.04 1.64 1.73 1rkjA9 LEU 43 HG 0.10 0.46 -0.68 -0.04 1.64 1.47 1rkjA9 LEU 43 HD13 0.09 -0.03 -0.08 -0.04 0.93 0.87 1rkjA9 LEU 43 HD23 0.27 0.02 -0.29 -0.04 0.89 0.85 1rkjA9 ALA 44 H 0.03 -0.01 0.07 -0.55 8.40 7.95 1rkjA9 ALA 44 HA -0.00 0.26 0.46 -0.75 4.34 4.31 1rkjA9 ALA 44 HB3 -0.03 -0.00 -0.07 -0.04 1.41 1.26 1rkjA9 VAL 45 H -0.01 0.32 0.08 -0.55 8.24 8.08 1rkjA9 VAL 45 HA -0.28 -0.11 0.49 -0.75 4.13 3.47 1rkjA9 VAL 45 HB -0.31 -0.02 0.03 -0.04 2.12 1.77 1rkjA9 VAL 45 HG13 0.01 0.03 -0.21 -0.04 0.97 0.75 1rkjA9 VAL 45 HG23 -0.95 -0.02 -0.11 -0.04 0.95 -0.18 1rkjA9 VAL 46 H -0.32 0.45 0.42 -0.55 8.24 8.24 1rkjA9 VAL 46 HA -0.06 0.17 0.86 -0.75 4.13 4.35 1rkjA9 VAL 46 HB -0.09 0.01 0.24 -0.04 2.12 2.24 1rkjA9 VAL 46 HG13 -0.02 -0.03 -0.06 -0.04 0.97 0.81 1rkjA9 VAL 46 HG23 -0.01 0.02 -0.42 -0.04 0.95 0.50 1rkjA9 ASP 47 H -0.16 0.39 0.38 -0.55 8.40 8.47 1rkjA9 ASP 47 HA -0.07 0.18 0.64 -0.75 4.63 4.63 1rkjA9 ASP 47 HB2 -0.04 -0.05 -0.09 -0.04 2.71 2.48 1rkjA9 ASP 47 HB3 -0.04 -0.02 -0.02 -0.04 2.70 2.58 1rkjA9 VAL 48 H -0.04 0.21 0.16 -0.55 8.24 8.02 1rkjA9 VAL 48 HA -0.07 0.09 1.17 -0.75 4.13 4.56 1rkjA9 VAL 48 HB -0.05 0.14 0.20 -0.04 2.12 2.37 1rkjA9 VAL 48 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.77 1rkjA9 VAL 48 HG23 -0.02 -0.00 0.17 -0.04 0.95 1.05 1rkjA9 ARG 49 H 0.01 0.10 -0.00 -0.55 8.46 8.01 1rkjA9 ARG 49 HA -0.01 0.14 0.76 -0.75 4.34 4.48 1rkjA9 ARG 49 HB2 0.05 -0.02 0.13 -0.04 1.90 2.01 1rkjA9 ARG 49 HB3 0.07 -0.02 -0.01 -0.04 1.80 1.80 1rkjA9 ARG 49 HG2 0.36 -0.01 -0.10 -0.04 1.67 1.89 1rkjA9 ARG 49 HG3 0.07 0.01 -0.45 -0.04 1.67 1.26 1rkjA9 ARG 49 HD2 0.07 0.14 -0.25 -0.04 3.22 3.14 1rkjA9 ARG 49 HD3 0.10 -0.03 -0.05 -0.04 3.22 3.20 1rkjA9 THR 50 H -0.00 0.15 0.19 -0.55 8.28 8.06 1rkjA9 THR 50 HA -0.18 0.58 1.00 -0.75 4.39 5.03 1rkjA9 THR 50 HB 0.00 -0.06 0.00 -0.04 4.32 4.22 1rkjA9 THR 50 HG23 -0.00 0.00 0.05 -0.04 1.22 1.23 1rkjA9 GLY 51 H 0.22 0.34 0.28 -0.55 8.43 8.73 1rkjA9 GLY 51 HA2 0.09 0.13 0.88 -0.51 4.01 4.60 1rkjA9 GLY 51 HA3 0.26 0.06 0.23 -0.51 4.01 4.04 1rkjA9 THR 52 H -0.01 0.09 0.07 -0.55 8.28 7.88 1rkjA9 THR 52 HA 0.01 0.03 0.28 -0.75 4.39 3.96 1rkjA9 THR 52 HB -0.01 0.06 0.17 -0.04 4.32 4.50 1rkjA9 THR 52 HG23 -0.05 0.06 -0.04 -0.04 1.22 1.15 1rkjA9 ASN 53 H -0.02 0.11 0.12 -0.55 8.53 8.19 1rkjA9 ASN 53 HA -0.01 -0.00 0.33 -0.75 4.76 4.32 1rkjA9 ASN 53 HB2 -0.04 -0.05 0.01 -0.04 2.88 2.75 1rkjA9 ASN 53 HB3 -0.06 0.14 -0.25 -0.04 2.79 2.57 1rkjA9 ASN 53 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.95 1rkjA9 ASN 53 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 1rkjA9 ARG 54 H 0.01 -0.17 -0.71 -0.55 8.46 7.05 1rkjA9 ARG 54 HA 0.02 -0.12 0.30 -0.75 4.34 3.79 1rkjA9 ARG 54 HB2 0.02 -0.06 -0.22 -0.04 1.90 1.60 1rkjA9 ARG 54 HB3 0.05 0.20 0.41 -0.04 1.80 2.41 1rkjA9 ARG 54 HG2 0.03 0.02 -0.15 -0.04 1.67 1.54 1rkjA9 ARG 54 HG3 0.02 -0.12 0.04 -0.04 1.67 1.57 1rkjA9 ARG 54 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 1rkjA9 ARG 54 HD3 0.02 0.03 -0.02 -0.04 3.22 3.20 1rkjA9 LYS 55 H 0.03 0.02 0.08 -0.55 8.42 7.99 1rkjA9 LYS 55 HA 0.05 0.10 0.42 -0.75 4.32 4.13 1rkjA9 LYS 55 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 1rkjA9 LYS 55 HB3 0.01 -0.01 0.19 -0.04 1.79 1.94 1rkjA9 LYS 55 HG2 0.02 0.10 0.03 -0.04 1.46 1.57 1rkjA9 LYS 55 HG3 0.00 -0.25 0.06 -0.04 1.46 1.23 1rkjA9 LYS 55 HD2 0.01 0.04 0.12 -0.04 1.69 1.81 1rkjA9 LYS 55 HD3 0.01 0.07 0.05 -0.04 1.68 1.77 1rkjA9 LYS 55 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.85 1rkjA9 LYS 55 HE3 -0.00 -0.08 0.08 -0.04 2.99 2.94 1rkjA9 PHE 56 H 0.20 0.34 0.48 -0.55 8.34 8.81 1rkjA9 PHE 56 HA -0.04 0.01 0.83 -0.75 4.62 4.67 1rkjA9 PHE 56 HB2 -0.05 -0.07 0.14 -0.04 3.15 3.13 1rkjA9 PHE 56 HB3 -0.08 0.29 0.12 -0.04 3.06 3.35 1rkjA9 PHE 56 HD2 -0.37 -0.09 0.08 -0.04 7.28 6.86 1rkjA9 PHE 56 HE2 -2.12 -0.11 -0.19 -0.04 7.38 4.92 1rkjA9 PHE 56 HZ -1.90 -0.08 -0.13 -0.04 7.32 5.17 1rkjA9 GLY 57 H -0.34 0.18 -0.06 -0.55 8.43 7.66 1rkjA9 GLY 57 HA2 -0.42 0.26 0.83 -0.51 4.01 4.18 1rkjA9 GLY 57 HA3 -0.29 -0.08 0.21 -0.51 4.01 3.35 1rkjA9 TYR 58 H -0.23 0.45 0.27 -0.55 8.29 8.22 1rkjA9 TYR 58 HA -0.29 0.17 0.85 -0.75 4.56 4.53 1rkjA9 TYR 58 HB2 -0.47 0.02 -0.37 -0.04 3.06 2.20 1rkjA9 TYR 58 HB3 -0.14 -0.20 -0.04 -0.04 2.98 2.56 1rkjA9 TYR 58 HD2 -0.13 -0.02 0.20 -0.04 7.15 7.16 1rkjA9 TYR 58 HE2 0.30 -0.02 -0.06 -0.04 6.85 7.04 1rkjA9 VAL 59 H -0.29 0.57 0.41 -0.55 8.24 8.37 1rkjA9 VAL 59 HA -0.16 0.26 1.18 -0.75 4.13 4.66 1rkjA9 VAL 59 HB 0.01 0.06 -0.13 -0.04 2.12 2.02 1rkjA9 VAL 59 HG13 0.15 -0.01 -0.04 -0.04 0.97 1.02 1rkjA9 VAL 59 HG23 -0.84 0.00 -0.12 -0.04 0.95 -0.05 1rkjA9 ASP 60 H -0.33 0.69 0.43 -0.55 8.40 8.65 1rkjA9 ASP 60 HA -0.06 0.29 1.21 -0.75 4.63 5.32 1rkjA9 ASP 60 HB2 -0.03 0.09 0.12 -0.04 2.71 2.85 1rkjA9 ASP 60 HB3 -0.06 0.07 0.12 -0.04 2.70 2.79 1rkjA9 PHE 61 H 0.33 0.30 -0.13 -0.55 8.34 8.28 1rkjA9 PHE 61 HA -0.15 -0.01 0.90 -0.75 4.62 4.61 1rkjA9 PHE 61 HB2 -0.14 0.01 -0.02 -0.04 3.15 2.95 1rkjA9 PHE 61 HB3 -0.23 -0.04 -0.03 -0.04 3.06 2.72 1rkjA9 PHE 61 HD2 -0.27 -0.02 -0.25 -0.04 7.28 6.70 1rkjA9 PHE 61 HE2 -0.87 0.03 -0.18 -0.04 7.38 6.31 1rkjA9 PHE 61 HZ -0.18 0.04 -0.14 -0.04 7.32 7.00 1rkjA9 GLU 62 H 0.05 0.50 0.15 -0.55 8.60 8.75 1rkjA9 GLU 62 HA 0.18 0.18 0.82 -0.75 4.29 4.72 1rkjA9 GLU 62 HB2 0.02 0.00 -0.14 -0.04 2.09 1.94 1rkjA9 GLU 62 HB3 0.01 0.04 0.15 -0.04 1.99 2.15 1rkjA9 GLU 62 HG2 0.07 -0.06 0.13 -0.04 2.34 2.45 1rkjA9 GLU 62 HG3 0.06 0.05 0.01 -0.04 2.34 2.42 1rkjA9 SER 63 H -0.41 0.20 -0.09 -0.55 8.46 7.61 1rkjA9 SER 63 HA -0.30 0.15 0.51 -0.75 4.49 4.09 1rkjA9 SER 63 HB2 -0.12 0.30 0.06 -0.04 3.95 4.14 1rkjA9 SER 63 HB3 -0.18 -0.04 -0.18 -0.04 3.93 3.49 1rkjA9 ALA 64 H -0.32 0.21 0.16 -0.55 8.40 7.90 1rkjA9 ALA 64 HA -0.59 0.20 0.71 -0.75 4.34 3.90 1rkjA9 ALA 64 HB3 -0.01 0.04 0.10 -0.04 1.41 1.51 1rkjA9 GLU 65 H -0.15 0.13 0.12 -0.55 8.60 8.16 1rkjA9 GLU 65 HA -0.09 0.13 0.39 -0.75 4.29 3.97 1rkjA9 GLU 65 HB2 -0.06 0.04 0.14 -0.04 2.09 2.16 1rkjA9 GLU 65 HB3 -0.08 0.00 0.07 -0.04 1.99 1.93 1rkjA9 GLU 65 HG2 -0.04 0.06 -0.01 -0.04 2.34 2.31 1rkjA9 GLU 65 HG3 -0.06 0.01 -0.11 -0.04 2.34 2.14 1rkjA9 ASP 66 H -0.18 0.02 -0.38 -0.55 8.40 7.32 1rkjA9 ASP 66 HA -0.11 0.14 0.34 -0.75 4.63 4.25 1rkjA9 ASP 66 HB2 -0.18 -0.05 -0.13 -0.04 2.71 2.30 1rkjA9 ASP 66 HB3 -0.12 0.01 -0.15 -0.04 2.70 2.39 1rkjA9 LEU 67 H -0.36 0.12 -0.56 -0.55 8.37 7.02 1rkjA9 LEU 67 HA -0.81 0.01 0.32 -0.75 4.35 3.12 1rkjA9 LEU 67 HB2 -0.48 0.16 0.22 -0.04 1.64 1.50 1rkjA9 LEU 67 HB3 -0.23 0.11 0.19 -0.04 1.64 1.68 1rkjA9 LEU 67 HG -0.38 -0.02 -0.00 -0.04 1.64 1.19 1rkjA9 LEU 67 HD13 0.06 0.01 0.05 -0.04 0.93 1.01 1rkjA9 LEU 67 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.78 1rkjA9 GLU 68 H -0.17 0.43 -0.10 -0.55 8.60 8.21 1rkjA9 GLU 68 HA -0.08 0.05 0.38 -0.75 4.29 3.88 1rkjA9 GLU 68 HB2 -0.04 0.01 0.04 -0.04 2.09 2.05 1rkjA9 GLU 68 HB3 -0.06 -0.01 0.10 -0.04 1.99 1.98 1rkjA9 GLU 68 HG2 -0.08 0.16 0.18 -0.04 2.34 2.57 1rkjA9 GLU 68 HG3 -0.05 0.08 -0.25 -0.04 2.34 2.08 1rkjA9 LYS 69 H -0.10 0.48 -0.20 -0.55 8.42 8.05 1rkjA9 LYS 69 HA -0.03 0.02 0.34 -0.75 4.32 3.90 1rkjA9 LYS 69 HB2 -0.05 -0.01 0.09 -0.04 1.87 1.87 1rkjA9 LYS 69 HB3 -0.06 0.02 0.17 -0.04 1.79 1.87 1rkjA9 LYS 69 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1rkjA9 LYS 69 HG3 -0.00 0.01 -0.20 -0.04 1.46 1.23 1rkjA9 LYS 69 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1rkjA9 LYS 69 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 1rkjA9 LYS 69 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1rkjA9 LYS 69 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 1rkjA9 ALA 70 H -0.11 0.63 -0.24 -0.55 8.40 8.13 1rkjA9 ALA 70 HA 0.09 -0.00 0.35 -0.75 4.34 4.03 1rkjA9 ALA 70 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1rkjA9 LEU 71 H -0.08 0.45 0.00 -0.55 8.37 8.20 1rkjA9 LEU 71 HA 0.04 -0.05 0.26 -0.75 4.35 3.86 1rkjA9 LEU 71 HB2 -0.05 0.07 0.14 -0.04 1.64 1.76 1rkjA9 LEU 71 HB3 -0.01 0.05 -0.04 -0.04 1.64 1.60 1rkjA9 LEU 71 HG 0.03 0.01 0.06 -0.04 1.64 1.69 1rkjA9 LEU 71 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 1rkjA9 LEU 71 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1rkjA9 GLU 72 H -0.01 0.29 -0.73 -0.55 8.60 7.61 1rkjA9 GLU 72 HA 0.01 -0.04 0.49 -0.75 4.29 3.99 1rkjA9 GLU 72 HB2 -0.01 -0.07 0.07 -0.04 2.09 2.04 1rkjA9 GLU 72 HB3 -0.01 0.21 0.15 -0.04 1.99 2.31 1rkjA9 GLU 72 HG2 0.00 -0.02 -0.14 -0.04 2.34 2.14 1rkjA9 GLU 72 HG3 0.00 -0.03 0.08 -0.04 2.34 2.35 1rkjA9 LEU 73 H 0.02 0.46 0.03 -0.55 8.37 8.34 1rkjA9 LEU 73 HA 0.02 -0.07 0.33 -0.75 4.35 3.87 1rkjA9 LEU 73 HB2 0.05 0.16 0.07 -0.04 1.64 1.88 1rkjA9 LEU 73 HB3 0.02 -0.32 0.16 -0.04 1.64 1.47 1rkjA9 LEU 73 HG 0.03 0.39 0.13 -0.04 1.64 2.15 1rkjA9 LEU 73 HD13 0.09 -0.04 -0.04 -0.04 0.93 0.90 1rkjA9 LEU 73 HD23 0.02 -0.04 0.02 -0.04 0.89 0.85 1rkjA9 THR 74 H 0.01 -0.03 0.10 -0.55 8.28 7.81 1rkjA9 THR 74 HA 0.01 0.17 0.52 -0.75 4.39 4.34 1rkjA9 THR 74 HB 0.00 -0.10 0.01 -0.04 4.32 4.19 1rkjA9 THR 74 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.10 1rkjA9 GLY 75 H -0.00 0.06 0.13 -0.55 8.43 8.06 1rkjA9 GLY 75 HA2 -0.02 -0.00 0.34 -0.51 4.01 3.83 1rkjA9 GLY 75 HA3 -0.02 0.05 0.38 -0.51 4.01 3.90 1rkjA9 LEU 76 H -0.02 0.07 0.21 -0.55 8.37 8.08 1rkjA9 LEU 76 HA -0.10 0.20 0.69 -0.75 4.35 4.38 1rkjA9 LEU 76 HB2 -0.07 0.09 -0.28 -0.04 1.64 1.34 1rkjA9 LEU 76 HB3 -0.02 -0.05 0.11 -0.04 1.64 1.64 1rkjA9 LEU 76 HG -0.05 -0.00 -0.33 -0.04 1.64 1.21 1rkjA9 LEU 76 HD13 -0.21 0.02 -0.16 -0.04 0.93 0.55 1rkjA9 LEU 76 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.73 1rkjA9 LYS 77 H -0.01 0.12 0.05 -0.55 8.42 8.03 1rkjA9 LYS 77 HA 0.03 -0.10 0.28 -0.75 4.32 3.78 1rkjA9 LYS 77 HB2 0.04 -0.27 -0.13 -0.04 1.87 1.47 1rkjA9 LYS 77 HB3 0.02 -0.03 0.03 -0.04 1.79 1.76 1rkjA9 LYS 77 HG2 -0.01 -0.17 -0.80 -0.04 1.46 0.43 1rkjA9 LYS 77 HG3 -0.01 0.31 0.01 -0.04 1.46 1.72 1rkjA9 LYS 77 HD2 -0.00 0.17 -0.07 -0.04 1.69 1.75 1rkjA9 LYS 77 HD3 0.02 -0.24 -0.14 -0.04 1.68 1.28 1rkjA9 LYS 77 HE2 -0.01 -0.03 -0.12 -0.04 2.99 2.79 1rkjA9 LYS 77 HE3 -0.00 0.06 -0.06 -0.04 2.99 2.94 1rkjA9 VAL 78 H 0.06 0.14 -0.04 -0.55 8.24 7.85 1rkjA9 VAL 78 HA 0.05 0.11 0.25 -0.75 4.13 3.78 1rkjA9 VAL 78 HB 0.23 -0.02 -0.05 -0.04 2.12 2.24 1rkjA9 VAL 78 HG13 0.05 0.00 0.01 -0.04 0.97 0.99 1rkjA9 VAL 78 HG23 0.11 -0.04 -0.04 -0.04 0.95 0.94 1rkjA9 PHE 79 H 0.17 -0.16 -0.42 -0.55 8.34 7.38 1rkjA9 PHE 79 HA -0.02 0.25 0.70 -0.75 4.62 4.80 1rkjA9 PHE 79 HB2 -0.01 -0.09 -0.08 -0.04 3.15 2.93 1rkjA9 PHE 79 HB3 -0.01 0.05 -0.04 -0.04 3.06 3.02 1rkjA9 PHE 79 HD2 -0.01 -0.08 -0.38 -0.04 7.28 6.77 1rkjA9 PHE 79 HE2 -0.01 -0.07 -0.03 -0.04 7.38 7.23 1rkjA9 PHE 79 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.21 1rkjA9 GLY 80 H 0.18 0.08 0.05 -0.55 8.43 8.20 1rkjA9 GLY 80 HA2 0.05 0.15 0.46 -0.51 4.01 4.15 1rkjA9 GLY 80 HA3 0.07 0.11 0.36 -0.51 4.01 4.04 1rkjA9 ASN 81 H 0.07 -0.04 0.13 -0.55 8.53 8.14 1rkjA9 ASN 81 HA 0.03 0.19 0.67 -0.75 4.76 4.90 1rkjA9 ASN 81 HB2 0.03 -0.15 -0.09 -0.04 2.88 2.64 1rkjA9 ASN 81 HB3 0.02 0.11 0.22 -0.04 2.79 3.10 1rkjA9 ASN 81 HD21 0.03 0.46 0.09 -0.04 7.03 7.57 1rkjA9 ASN 81 HD22 0.02 -0.04 0.07 -0.04 7.74 7.74 1rkjA9 GLU 82 H 0.04 -0.05 0.08 -0.55 8.60 8.12 1rkjA9 GLU 82 HA 0.03 -0.05 0.42 -0.75 4.29 3.93 1rkjA9 GLU 82 HB2 0.02 -0.03 -0.23 -0.04 2.09 1.81 1rkjA9 GLU 82 HB3 0.03 0.19 0.06 -0.04 1.99 2.23 1rkjA9 GLU 82 HG2 0.03 0.16 0.14 -0.04 2.34 2.62 1rkjA9 GLU 82 HG3 0.02 -0.10 0.19 -0.04 2.34 2.41 1rkjA9 ILE 83 H 0.04 0.21 0.25 -0.55 8.25 8.20 1rkjA9 ILE 83 HA 0.05 0.24 0.78 -0.75 4.18 4.50 1rkjA9 ILE 83 HB 0.07 0.13 0.22 -0.04 1.89 2.26 1rkjA9 ILE 83 HG12 0.03 -0.27 -0.08 -0.04 1.49 1.13 1rkjA9 ILE 83 HG13 0.04 0.13 -0.05 -0.04 1.21 1.29 1rkjA9 ILE 83 HG23 0.05 -0.03 0.12 -0.04 0.93 1.04 1rkjA9 ILE 83 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 1rkjA9 LYS 84 H 0.09 0.43 0.39 -0.55 8.42 8.77 1rkjA9 LYS 84 HA 0.08 0.17 1.01 -0.75 4.32 4.82 1rkjA9 LYS 84 HB2 0.12 -0.03 -0.05 -0.04 1.87 1.87 1rkjA9 LYS 84 HB3 0.10 0.10 0.02 -0.04 1.79 1.97 1rkjA9 LYS 84 HG2 0.05 0.07 -0.10 -0.04 1.46 1.44 1rkjA9 LYS 84 HG3 0.06 -0.05 -0.08 -0.04 1.46 1.34 1rkjA9 LYS 84 HD2 0.06 -0.03 -0.06 -0.04 1.69 1.62 1rkjA9 LYS 84 HD3 0.04 0.04 -0.01 -0.04 1.68 1.71 1rkjA9 LYS 84 HE2 0.03 0.03 -0.04 -0.04 2.99 2.96 1rkjA9 LYS 84 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.92 1rkjA9 LEU 85 H 0.10 0.14 0.21 -0.55 8.37 8.28 1rkjA9 LEU 85 HA 0.25 0.41 1.11 -0.75 4.35 5.38 1rkjA9 LEU 85 HB2 0.10 -0.01 0.09 -0.04 1.64 1.78 1rkjA9 LEU 85 HB3 0.15 -0.02 0.16 -0.04 1.64 1.89 1rkjA9 LEU 85 HG 0.15 0.02 -0.10 -0.04 1.64 1.66 1rkjA9 LEU 85 HD13 0.08 -0.00 -0.17 -0.04 0.93 0.80 1rkjA9 LEU 85 HD23 0.14 0.00 -0.06 -0.04 0.89 0.94 1rkjA9 GLU 86 H 0.27 0.24 0.38 -0.55 8.60 8.95 1rkjA9 GLU 86 HA 0.03 0.08 0.49 -0.75 4.29 4.13 1rkjA9 GLU 86 HB2 -0.19 0.04 -0.49 -0.04 2.09 1.41 1rkjA9 GLU 86 HB3 -0.45 -0.00 -0.16 -0.04 1.99 1.34 1rkjA9 GLU 86 HG2 -0.13 0.02 0.19 -0.04 2.34 2.38 1rkjA9 GLU 86 HG3 -0.36 0.00 -0.02 -0.04 2.34 1.92 1rkjA9 LYS 87 H -0.01 0.16 0.13 -0.55 8.42 8.15 1rkjA9 LYS 87 HA 0.12 0.17 0.91 -0.75 4.32 4.77 1rkjA9 LYS 87 HB2 0.04 -0.05 0.10 -0.04 1.87 1.92 1rkjA9 LYS 87 HB3 0.03 -0.01 0.21 -0.04 1.79 1.99 1rkjA9 LYS 87 HG2 0.06 0.18 -0.06 -0.04 1.46 1.60 1rkjA9 LYS 87 HG3 0.06 -0.01 0.08 -0.04 1.46 1.55 1rkjA9 LYS 87 HD2 0.03 -0.04 0.03 -0.04 1.69 1.67 1rkjA9 LYS 87 HD3 0.03 -0.01 0.03 -0.04 1.68 1.68 1rkjA9 LYS 87 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 1rkjA9 LYS 87 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 1rkjA9 PRO 88 HA 0.64 -0.01 0.20 -0.51 4.44 4.76 1rkjA9 PRO 88 HB2 0.09 0.07 -0.09 -0.04 2.28 2.31 1rkjA9 PRO 88 HB3 0.02 0.00 0.02 -0.04 2.02 2.03 1rkjA9 PRO 88 HG2 -0.01 0.24 -0.59 -0.04 2.03 1.64 1rkjA9 PRO 88 HG3 -0.05 -0.03 -0.53 -0.04 2.03 1.38 1rkjA9 PRO 88 HD2 0.11 0.14 0.25 -0.04 3.68 4.14 1rkjA9 PRO 88 HD3 0.21 0.22 0.35 -0.04 3.65 4.38 1rkjA9 LYS 89 H 0.40 0.16 0.11 -0.55 8.42 8.54 1rkjA9 LYS 89 HA 0.11 0.11 0.42 -0.75 4.32 4.20 1rkjA9 LYS 89 HB2 0.07 -0.11 0.21 -0.04 1.87 2.01 1rkjA9 LYS 89 HB3 0.10 0.25 -0.17 -0.04 1.79 1.93 1rkjA9 LYS 89 HG2 0.16 -0.05 -0.19 -0.04 1.46 1.33 1rkjA9 LYS 89 HG3 0.10 0.07 -0.25 -0.04 1.46 1.34 1rkjA9 LYS 89 HD2 0.04 -0.01 0.03 -0.04 1.69 1.70 1rkjA9 LYS 89 HD3 0.03 0.01 -0.06 -0.04 1.68 1.63 1rkjA9 LYS 89 HE2 0.03 -0.08 -0.11 -0.04 2.99 2.79 1rkjA9 LYS 89 HE3 0.03 0.23 0.02 -0.04 2.99 3.22 1rkjA9 GLY 90 H 0.07 0.19 0.16 -0.55 8.43 8.30 1rkjA9 GLY 90 HA2 0.09 0.20 0.99 -0.51 4.01 4.77 1rkjA9 GLY 90 HA3 0.05 0.03 0.30 -0.51 4.01 3.89 1rkjA9 ARG 91 H 0.05 0.31 0.21 -0.55 8.46 8.48 1rkjA9 ARG 91 HA 0.02 0.10 0.33 -0.75 4.34 4.04 1rkjA9 ARG 91 HB2 0.02 -0.01 -0.51 -0.04 1.90 1.36 1rkjA9 ARG 91 HB3 0.00 -0.12 -0.04 -0.04 1.80 1.60 1rkjA9 ARG 91 HG2 0.02 0.31 0.32 -0.04 1.67 2.28 1rkjA9 ARG 91 HG3 -0.00 -0.02 -0.02 -0.04 1.67 1.59 1rkjA9 ARG 91 HD2 -0.00 -0.07 -0.03 -0.04 3.22 3.08 1rkjA9 ARG 91 HD3 0.01 -0.05 0.06 -0.04 3.22 3.21 1rkjA9 ASP 92 H 0.01 0.18 -0.04 -0.55 8.40 8.00 1rkjA9 ASP 92 HA 0.02 0.01 0.40 -0.75 4.63 4.29 1rkjA9 ASP 92 HB2 0.02 -0.07 0.07 -0.04 2.71 2.69 1rkjA9 ASP 92 HB3 0.02 0.22 0.23 -0.04 2.70 3.14 1rkjA9 SER 93 H 0.00 0.20 -0.04 -0.55 8.46 8.08 1rkjA9 SER 93 HA 0.01 0.05 0.54 -0.75 4.49 4.34 1rkjA9 SER 93 HB2 -0.00 -0.03 -0.12 -0.04 3.95 3.76 1rkjA9 SER 93 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 1rkjA9 LYS 94 H 0.01 0.03 0.08 -0.55 8.42 7.99 1rkjA9 LYS 94 HA 0.00 0.26 0.98 -0.75 4.32 4.80 1rkjA9 LYS 94 HB2 0.01 0.07 0.07 -0.04 1.87 1.97 1rkjA9 LYS 94 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 1rkjA9 LYS 94 HG2 0.01 0.07 -0.43 -0.04 1.46 1.08 1rkjA9 LYS 94 HG3 0.01 0.07 -0.04 -0.04 1.46 1.45 1rkjA9 LYS 94 HD2 0.01 -0.06 0.08 -0.04 1.69 1.68 1rkjA9 LYS 94 HD3 0.01 -0.08 0.05 -0.04 1.68 1.63 1rkjA9 LYS 94 HE2 0.01 0.05 -0.04 -0.04 2.99 2.98 1rkjA9 LYS 94 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 1rkjA9 LYS 95 H 0.01 -0.12 0.17 -0.55 8.42 7.94 1rkjA9 LYS 95 HA 0.01 0.31 0.94 -0.75 4.32 4.83 1rkjA9 LYS 95 HB2 0.01 -0.05 0.08 -0.04 1.87 1.87 1rkjA9 LYS 95 HB3 0.01 0.09 -0.01 -0.04 1.79 1.84 1rkjA9 LYS 95 HG2 0.01 0.10 -0.10 -0.04 1.46 1.43 1rkjA9 LYS 95 HG3 0.01 -0.06 -0.12 -0.04 1.46 1.25 1rkjA9 LYS 95 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1rkjA9 LYS 95 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1rkjA9 LYS 95 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1rkjA9 LYS 95 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1rkjA9 VAL 96 H 0.02 -0.11 0.11 -0.55 8.24 7.70 1rkjA9 VAL 96 HA 0.02 0.13 0.31 -0.75 4.13 3.84 1rkjA9 VAL 96 HB 0.03 0.03 -0.20 -0.04 2.12 1.95 1rkjA9 VAL 96 HG13 0.02 0.03 0.04 -0.04 0.97 1.02 1rkjA9 VAL 96 HG23 0.02 0.00 -0.01 -0.04 0.95 0.92 1rkjA9 ARG 97 H 0.02 -0.14 -1.02 -0.55 8.46 6.78 1rkjA9 ARG 97 HA 0.03 -0.06 0.16 -0.75 4.34 3.72 1rkjA9 ARG 97 HB2 0.03 0.16 -0.05 -0.04 1.90 2.00 1rkjA9 ARG 97 HB3 0.03 -0.05 -0.00 -0.04 1.80 1.74 1rkjA9 ARG 97 HG2 0.00 -0.04 -0.05 -0.04 1.67 1.54 1rkjA9 ARG 97 HG3 0.01 -0.11 -0.22 -0.04 1.67 1.31 1rkjA9 ARG 97 HD2 0.01 -0.03 0.03 -0.04 3.22 3.19 1rkjA9 ARG 97 HD3 0.01 0.11 0.11 -0.04 3.22 3.41 1rkjA9 ALA 98 H 0.09 0.09 -0.18 -0.55 8.40 7.86 1rkjA9 ALA 98 HA 0.24 0.01 0.19 -0.75 4.34 4.03 1rkjA9 ALA 98 HB3 0.19 0.05 -0.17 -0.04 1.41 1.44 1rkjA9 ALA 99 H 0.06 0.76 -0.35 -0.55 8.40 8.33 1rkjA9 ALA 99 HA 0.03 0.14 0.37 -0.75 4.34 4.12 1rkjA9 ALA 99 HB3 0.03 -0.02 -0.20 -0.04 1.41 1.18 1rkjA9 ARG 100 H 0.04 0.99 0.06 -0.55 8.46 9.00 1rkjA9 ARG 100 HA -0.00 0.10 0.45 -0.75 4.34 4.13 1rkjA9 ARG 100 HB2 0.02 -0.11 -0.23 -0.04 1.90 1.54 1rkjA9 ARG 100 HB3 -0.00 -0.09 -0.20 -0.04 1.80 1.47 1rkjA9 ARG 100 HG2 0.03 0.10 -0.12 -0.04 1.67 1.64 1rkjA9 ARG 100 HG3 0.04 -0.02 -0.60 -0.04 1.67 1.05 1rkjA9 ARG 100 HD2 0.01 -0.10 -0.03 -0.04 3.22 3.06 1rkjA9 ARG 100 HD3 0.02 -0.06 -0.33 -0.04 3.22 2.80 1rkjA9 THR 101 H -0.00 0.58 -0.00 -0.55 8.28 8.31 1rkjA9 THR 101 HA -0.01 0.05 0.68 -0.75 4.39 4.36 1rkjA9 THR 101 HB -0.06 0.06 -0.15 -0.04 4.32 4.13 1rkjA9 THR 101 HG23 0.01 -0.03 -0.23 -0.04 1.22 0.93 1rkjA9 LEU 102 H -0.15 0.56 0.19 -0.55 8.37 8.43 1rkjA9 LEU 102 HA -0.05 0.00 1.06 -0.75 4.35 4.61 1rkjA9 LEU 102 HB2 -0.04 -0.09 0.06 -0.04 1.64 1.52 1rkjA9 LEU 102 HB3 -0.15 -0.06 0.14 -0.04 1.64 1.53 1rkjA9 LEU 102 HG -0.05 0.32 -0.18 -0.04 1.64 1.68 1rkjA9 LEU 102 HD13 -0.05 -0.12 -0.49 -0.04 0.93 0.23 1rkjA9 LEU 102 HD23 -0.32 -0.05 -0.13 -0.04 0.89 0.34 1rkjA9 LEU 103 H 0.05 0.27 0.07 -0.55 8.37 8.21 1rkjA9 LEU 103 HA 0.15 0.07 0.89 -0.75 4.35 4.70 1rkjA9 LEU 103 HB2 0.45 -0.04 -0.11 -0.04 1.64 1.90 1rkjA9 LEU 103 HB3 0.16 0.02 -0.09 -0.04 1.64 1.70 1rkjA9 LEU 103 HG 0.31 -0.05 -0.15 -0.04 1.64 1.71 1rkjA9 LEU 103 HD13 0.06 -0.02 -0.16 -0.04 0.93 0.78 1rkjA9 LEU 103 HD23 0.08 0.07 -0.15 -0.04 0.89 0.85 1rkjA9 ALA 104 H 0.16 0.20 0.20 -0.55 8.40 8.41 1rkjA9 ALA 104 HA 0.14 0.43 1.09 -0.75 4.34 5.25 1rkjA9 ALA 104 HB3 0.16 -0.04 0.04 -0.04 1.41 1.52 1rkjA9 LYS 105 H 0.13 0.52 0.39 -0.55 8.42 8.91 1rkjA9 LYS 105 HA 0.07 0.14 1.14 -0.75 4.32 4.92 1rkjA9 LYS 105 HB2 0.08 -0.01 0.23 -0.04 1.87 2.12 1rkjA9 LYS 105 HB3 0.04 0.03 0.09 -0.04 1.79 1.90 1rkjA9 LYS 105 HG2 -0.02 -0.00 -0.04 -0.04 1.46 1.36 1rkjA9 LYS 105 HG3 0.04 -0.05 -0.49 -0.04 1.46 0.92 1rkjA9 LYS 105 HD2 0.05 0.11 -0.05 -0.04 1.69 1.75 1rkjA9 LYS 105 HD3 -0.16 0.01 -0.02 -0.04 1.68 1.46 1rkjA9 LYS 105 HE2 -0.18 -0.01 -0.07 -0.04 2.99 2.69 1rkjA9 LYS 105 HE3 -0.08 -0.05 -0.16 -0.04 2.99 2.66 1rkjA9 ASN 106 H 0.09 0.46 0.31 -0.55 8.53 8.84 1rkjA9 ASN 106 HA 0.15 -0.05 0.52 -0.75 4.76 4.62 1rkjA9 ASN 106 HB2 0.08 0.00 -0.32 -0.04 2.88 2.60 1rkjA9 ASN 106 HB3 0.06 0.04 0.25 -0.04 2.79 3.10 1rkjA9 ASN 106 HD21 0.10 -0.04 0.07 -0.04 7.03 7.12 1rkjA9 ASN 106 HD22 0.13 -0.00 0.04 -0.04 7.74 7.87 1rkjA9 LEU 107 H 0.15 0.17 0.18 -0.55 8.37 8.32 1rkjA9 LEU 107 HA -0.03 0.19 0.45 -0.75 4.35 4.20 1rkjA9 LEU 107 HB2 -0.00 -0.09 0.16 -0.04 1.64 1.66 1rkjA9 LEU 107 HB3 0.06 0.23 -0.30 -0.04 1.64 1.58 1rkjA9 LEU 107 HG 0.06 -0.27 0.02 -0.04 1.64 1.40 1rkjA9 LEU 107 HD13 0.10 0.03 -0.27 -0.04 0.93 0.74 1rkjA9 LEU 107 HD23 0.28 0.09 0.01 -0.04 0.89 1.23 1rkjA9 SER 108 H -0.11 0.12 0.09 -0.55 8.46 8.02 1rkjA9 SER 108 HA -0.62 0.31 0.74 -0.75 4.49 4.17 1rkjA9 SER 108 HB2 -0.18 0.12 0.07 -0.04 3.95 3.92 1rkjA9 SER 108 HB3 -0.13 0.06 0.04 -0.04 3.93 3.86 1rkjA9 PHE 109 H -0.09 0.05 -0.44 -0.55 8.34 7.31 1rkjA9 PHE 109 HA 0.01 -0.06 0.28 -0.75 4.62 4.09 1rkjA9 PHE 109 HB2 0.01 0.18 0.02 -0.04 3.15 3.30 1rkjA9 PHE 109 HB3 0.01 -0.04 0.14 -0.04 3.06 3.12 1rkjA9 PHE 109 HD2 0.01 -0.05 -0.07 -0.04 7.28 7.13 1rkjA9 PHE 109 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 1rkjA9 PHE 109 HZ 0.01 0.04 -0.00 -0.04 7.32 7.32 1rkjA9 ASN 110 H 0.02 -0.26 -0.74 -0.55 8.53 7.00 1rkjA9 ASN 110 HA 0.05 0.06 0.24 -0.75 4.76 4.36 1rkjA9 ASN 110 HB2 0.04 0.19 -0.36 -0.04 2.88 2.71 1rkjA9 ASN 110 HB3 0.01 -0.06 0.15 -0.04 2.79 2.85 1rkjA9 ASN 110 HD21 0.02 -0.08 0.05 -0.04 7.03 6.98 1rkjA9 ASN 110 HD22 0.03 -0.01 0.05 -0.04 7.74 7.77 1rkjA9 ILE 111 H 0.02 -0.07 -0.01 -0.55 8.25 7.64 1rkjA9 ILE 111 HA -0.01 0.17 0.65 -0.75 4.18 4.24 1rkjA9 ILE 111 HB 0.01 -0.08 0.10 -0.04 1.89 1.89 1rkjA9 ILE 111 HG12 -0.05 -0.06 -0.03 -0.04 1.49 1.31 1rkjA9 ILE 111 HG13 -0.04 -0.08 0.08 -0.04 1.21 1.13 1rkjA9 ILE 111 HG23 0.00 0.01 -0.22 -0.04 0.93 0.69 1rkjA9 ILE 111 HD13 -0.04 0.05 0.04 -0.04 0.88 0.90 1rkjA9 THR 112 H -0.00 0.21 0.20 -0.55 8.28 8.14 1rkjA9 THR 112 HA 0.01 0.16 0.60 -0.75 4.39 4.40 1rkjA9 THR 112 HB 0.00 0.03 0.09 -0.04 4.32 4.40 1rkjA9 THR 112 HG23 0.00 0.06 0.02 -0.04 1.22 1.26 1rkjA9 GLU 113 H 0.01 0.25 0.14 -0.55 8.60 8.45 1rkjA9 GLU 113 HA 0.02 0.02 0.32 -0.75 4.29 3.90 1rkjA9 GLU 113 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 1rkjA9 GLU 113 HB3 0.01 0.05 0.04 -0.04 1.99 2.05 1rkjA9 GLU 113 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 1rkjA9 GLU 113 HG3 0.02 -0.01 0.09 -0.04 2.34 2.40 1rkjA9 ASP 114 H 0.00 -0.02 -0.74 -0.55 8.40 7.10 1rkjA9 ASP 114 HA -0.01 0.07 0.28 -0.75 4.63 4.22 1rkjA9 ASP 114 HB2 -0.00 -0.08 0.05 -0.04 2.71 2.63 1rkjA9 ASP 114 HB3 -0.01 0.06 -0.03 -0.04 2.70 2.68 1rkjA9 GLU 115 H -0.01 0.41 -0.06 -0.55 8.60 8.39 1rkjA9 GLU 115 HA -0.03 0.10 0.43 -0.75 4.29 4.04 1rkjA9 GLU 115 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.11 1rkjA9 GLU 115 HB3 -0.03 0.01 -0.10 -0.04 1.99 1.83 1rkjA9 GLU 115 HG2 -0.03 0.03 -0.04 -0.04 2.34 2.26 1rkjA9 GLU 115 HG3 -0.04 0.02 -0.01 -0.04 2.34 2.27 1rkjA9 LEU 116 H 0.00 0.14 -0.31 -0.55 8.37 7.65 1rkjA9 LEU 116 HA 0.03 0.03 0.29 -0.75 4.35 3.94 1rkjA9 LEU 116 HB2 0.04 -0.08 -0.01 -0.04 1.64 1.54 1rkjA9 LEU 116 HB3 0.07 -0.01 0.13 -0.04 1.64 1.79 1rkjA9 LEU 116 HG 0.19 0.06 -0.09 -0.04 1.64 1.76 1rkjA9 LEU 116 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.87 1rkjA9 LEU 116 HD23 0.08 0.01 -0.04 -0.04 0.89 0.90 1rkjA9 LYS 117 H 0.03 0.36 0.08 -0.55 8.42 8.34 1rkjA9 LYS 117 HA 0.08 0.12 0.41 -0.75 4.32 4.18 1rkjA9 LYS 117 HB2 0.01 -0.13 0.10 -0.04 1.87 1.80 1rkjA9 LYS 117 HB3 0.00 0.03 -0.03 -0.04 1.79 1.75 1rkjA9 LYS 117 HG2 0.01 0.21 0.12 -0.04 1.46 1.77 1rkjA9 LYS 117 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.44 1rkjA9 LYS 117 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 1rkjA9 LYS 117 HD3 -0.00 -0.05 -0.10 -0.04 1.68 1.49 1rkjA9 LYS 117 HE2 -0.00 -0.03 -0.13 -0.04 2.99 2.78 1rkjA9 LYS 117 HE3 0.01 0.04 -0.07 -0.04 2.99 2.93 1rkjA9 GLU 118 H -0.02 0.27 -0.69 -0.55 8.60 7.60 1rkjA9 GLU 118 HA -0.03 -0.04 0.29 -0.75 4.29 3.76 1rkjA9 GLU 118 HB2 -0.03 -0.04 0.14 -0.04 2.09 2.12 1rkjA9 GLU 118 HB3 -0.04 -0.01 0.36 -0.04 1.99 2.25 1rkjA9 GLU 118 HG2 -0.07 0.02 -0.25 -0.04 2.34 2.00 1rkjA9 GLU 118 HG3 -0.04 -0.05 0.01 -0.04 2.34 2.21 1rkjA9 VAL 119 H -0.15 0.63 -0.34 -0.55 8.24 7.83 1rkjA9 VAL 119 HA -0.23 0.05 0.67 -0.75 4.13 3.86 1rkjA9 VAL 119 HB -0.31 0.00 0.09 -0.04 2.12 1.87 1rkjA9 VAL 119 HG13 -1.34 -0.04 -0.03 -0.04 0.97 -0.47 1rkjA9 VAL 119 HG23 -0.43 -0.04 0.06 -0.04 0.95 0.50 1rkjA9 PHE 120 H -0.09 0.34 -0.19 -0.55 8.34 7.86 1rkjA9 PHE 120 HA 0.09 0.06 0.91 -0.75 4.62 4.93 1rkjA9 PHE 120 HB2 0.01 -0.01 0.08 -0.04 3.15 3.19 1rkjA9 PHE 120 HB3 0.22 -0.13 -0.04 -0.04 3.06 3.07 1rkjA9 PHE 120 HD2 0.07 -0.03 -0.09 -0.04 7.28 7.19 1rkjA9 PHE 120 HE2 0.04 0.00 -0.11 -0.04 7.38 7.28 1rkjA9 PHE 120 HZ 0.04 -0.02 -0.11 -0.04 7.32 7.20 1rkjA9 GLU 121 H 0.15 0.13 0.04 -0.55 8.60 8.37 1rkjA9 GLU 121 HA 0.05 0.23 0.55 -0.75 4.29 4.37 1rkjA9 GLU 121 HB2 0.08 -0.10 0.16 -0.04 2.09 2.19 1rkjA9 GLU 121 HB3 0.05 0.01 -0.03 -0.04 1.99 1.99 1rkjA9 GLU 121 HG2 0.02 0.13 -0.07 -0.04 2.34 2.38 1rkjA9 GLU 121 HG3 0.03 0.03 -0.01 -0.04 2.34 2.34 1rkjA9 ASP 122 H 0.18 0.08 0.06 -0.55 8.40 8.17 1rkjA9 ASP 122 HA 0.13 0.07 0.26 -0.75 4.63 4.34 1rkjA9 ASP 122 HB2 0.42 -0.03 0.00 -0.04 2.71 3.05 1rkjA9 ASP 122 HB3 0.31 -0.06 0.01 -0.04 2.70 2.92 1rkjA9 ALA 123 H 0.13 -0.08 -1.16 -0.55 8.40 6.74 1rkjA9 ALA 123 HA -2.39 -0.11 0.16 -0.75 4.34 1.26 1rkjA9 ALA 123 HB3 -0.31 0.02 -0.04 -0.04 1.41 1.04 1rkjA9 LEU 124 H -0.60 -0.00 0.31 -0.55 8.37 7.53 1rkjA9 LEU 124 HA -0.09 0.19 0.85 -0.75 4.35 4.55 1rkjA9 LEU 124 HB2 0.03 -0.23 0.02 -0.04 1.64 1.41 1rkjA9 LEU 124 HB3 -0.01 0.00 0.17 -0.04 1.64 1.76 1rkjA9 LEU 124 HG 0.04 0.42 -0.02 -0.04 1.64 2.04 1rkjA9 LEU 124 HD13 0.12 -0.09 -0.00 -0.04 0.93 0.92 1rkjA9 LEU 124 HD23 0.02 -0.01 0.03 -0.04 0.89 0.88 1rkjA9 GLU 125 H -0.33 0.09 -0.25 -0.55 8.60 7.57 1rkjA9 GLU 125 HA -0.07 -0.03 0.44 -0.75 4.29 3.87 1rkjA9 GLU 125 HB2 -0.04 0.21 -0.41 -0.04 2.09 1.81 1rkjA9 GLU 125 HB3 -0.05 -0.20 -0.09 -0.04 1.99 1.61 1rkjA9 GLU 125 HG2 0.00 -0.03 -0.07 -0.04 2.34 2.20 1rkjA9 GLU 125 HG3 -0.02 0.01 0.13 -0.04 2.34 2.43 1rkjA9 ILE 126 H -0.06 0.12 0.13 -0.55 8.25 7.89 1rkjA9 ILE 126 HA -0.07 0.19 0.97 -0.75 4.18 4.51 1rkjA9 ILE 126 HB -0.02 -0.01 0.10 -0.04 1.89 1.92 1rkjA9 ILE 126 HG12 0.00 -0.03 0.03 -0.04 1.49 1.46 1rkjA9 ILE 126 HG13 -0.12 0.01 -0.13 -0.04 1.21 0.93 1rkjA9 ILE 126 HG23 0.02 -0.01 -0.02 -0.04 0.93 0.88 1rkjA9 ILE 126 HD13 -0.03 0.02 0.01 -0.04 0.88 0.84 1rkjA9 ARG 127 H 0.05 0.45 0.38 -0.55 8.46 8.79 1rkjA9 ARG 127 HA 0.05 0.03 0.43 -0.75 4.34 4.10 1rkjA9 ARG 127 HB2 0.20 -0.03 -0.27 -0.04 1.90 1.77 1rkjA9 ARG 127 HB3 0.10 -0.07 0.03 -0.04 1.80 1.83 1rkjA9 ARG 127 HG2 0.04 0.07 0.37 -0.04 1.67 2.11 1rkjA9 ARG 127 HG3 0.08 0.03 -0.15 -0.04 1.67 1.58 1rkjA9 ARG 127 HD2 0.03 -0.05 0.03 -0.04 3.22 3.19 1rkjA9 ARG 127 HD3 0.03 0.01 0.02 -0.04 3.22 3.24 1rkjA9 LEU 128 H 0.05 0.28 0.21 -0.55 8.37 8.36 1rkjA9 LEU 128 HA 0.10 -0.14 0.95 -0.75 4.35 4.51 1rkjA9 LEU 128 HB2 0.06 0.06 0.08 -0.04 1.64 1.81 1rkjA9 LEU 128 HB3 0.06 0.00 -0.21 -0.04 1.64 1.45 1rkjA9 LEU 128 HG 0.03 -0.01 -0.38 -0.04 1.64 1.25 1rkjA9 LEU 128 HD13 0.04 0.00 -0.10 -0.04 0.93 0.83 1rkjA9 LEU 128 HD23 0.03 -0.01 0.04 -0.04 0.89 0.91 1rkjA9 VAL 129 H 0.05 0.88 0.37 -0.55 8.24 8.99 1rkjA9 VAL 129 HA -0.02 0.13 0.94 -0.75 4.13 4.42 1rkjA9 VAL 129 HB -0.01 -0.01 0.05 -0.04 2.12 2.11 1rkjA9 VAL 129 HG13 -0.06 -0.01 -0.04 -0.04 0.97 0.83 1rkjA9 VAL 129 HG23 -0.08 -0.03 -0.19 -0.04 0.95 0.61 1rkjA9 SER 130 H -0.01 0.20 0.02 -0.55 8.46 8.13 1rkjA9 SER 130 HA -0.00 -0.05 0.30 -0.75 4.49 3.99 1rkjA9 SER 130 HB2 0.02 -0.01 0.20 -0.04 3.95 4.12 1rkjA9 SER 130 HB3 0.04 0.09 0.34 -0.04 3.93 4.35 1rkjA9 GLN 131 H -0.01 0.13 0.08 -0.55 8.47 8.12 1rkjA9 GLN 131 HA -0.01 0.15 0.55 -0.75 4.36 4.30 1rkjA9 GLN 131 HB2 -0.01 0.07 0.22 -0.04 2.15 2.39 1rkjA9 GLN 131 HB3 -0.00 0.16 0.00 -0.04 2.02 2.14 1rkjA9 GLN 131 HG2 -0.01 -0.22 -0.15 -0.04 2.40 1.98 1rkjA9 GLN 131 HG3 -0.02 0.03 -0.04 -0.04 2.39 2.33 1rkjA9 GLN 131 HE21 -0.02 -0.04 0.01 -0.04 6.97 6.89 1rkjA9 GLN 131 HE22 -0.01 0.04 0.01 -0.04 7.69 7.69 1rkjA9 ASP 132 H -0.02 0.01 0.11 -0.55 8.40 7.95 1rkjA9 ASP 132 HA -0.02 0.29 0.82 -0.75 4.63 4.96 1rkjA9 ASP 132 HB2 -0.02 -0.03 0.01 -0.04 2.71 2.62 1rkjA9 ASP 132 HB3 -0.02 0.11 0.11 -0.04 2.70 2.86 1rkjA9 GLY 133 H -0.02 -0.10 -0.01 -0.55 8.43 7.76 1rkjA9 GLY 133 HA2 -0.02 0.07 0.30 -0.51 4.01 3.85 1rkjA9 GLY 133 HA3 -0.02 0.32 0.87 -0.51 4.01 4.67 1rkjA9 LYS 134 H -0.03 0.04 -0.19 -0.55 8.42 7.69 1rkjA9 LYS 134 HA -0.04 0.26 0.87 -0.75 4.32 4.66 1rkjA9 LYS 134 HB2 -0.03 -0.02 -0.04 -0.04 1.87 1.74 1rkjA9 LYS 134 HB3 -0.03 0.08 0.07 -0.04 1.79 1.87 1rkjA9 LYS 134 HG2 -0.04 0.03 0.10 -0.04 1.46 1.51 1rkjA9 LYS 134 HG3 -0.03 0.01 -0.02 -0.04 1.46 1.39 1rkjA9 LYS 134 HD2 -0.03 -0.00 0.02 -0.04 1.69 1.64 1rkjA9 LYS 134 HD3 -0.03 -0.00 0.05 -0.04 1.68 1.65 1rkjA9 LYS 134 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 1rkjA9 LYS 134 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1rkjA9 SER 135 H -0.04 -0.15 -0.16 -0.55 8.46 7.57 1rkjA9 SER 135 HA -0.04 -0.06 0.29 -0.75 4.49 3.93 1rkjA9 SER 135 HB2 -0.12 0.34 -0.12 -0.04 3.95 4.02 1rkjA9 SER 135 HB3 -0.15 -0.18 0.16 -0.04 3.93 3.72 1rkjA9 LYS 136 H -0.05 0.00 0.20 -0.55 8.42 8.01 1rkjA9 LYS 136 HA -0.03 0.17 0.37 -0.75 4.32 4.09 1rkjA9 LYS 136 HB2 -0.02 0.13 -0.36 -0.04 1.87 1.58 1rkjA9 LYS 136 HB3 0.00 -0.02 -0.14 -0.04 1.79 1.59 1rkjA9 LYS 136 HG2 -0.00 -0.02 -0.05 -0.04 1.46 1.35 1rkjA9 LYS 136 HG3 -0.01 0.05 0.12 -0.04 1.46 1.58 1rkjA9 LYS 136 HD2 -0.02 0.09 0.03 -0.04 1.69 1.74 1rkjA9 LYS 136 HD3 -0.02 -0.12 -0.06 -0.04 1.68 1.43 1rkjA9 LYS 136 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1rkjA9 LYS 136 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1rkjA9 GLY 137 H 0.03 -0.03 0.24 -0.55 8.43 8.12 1rkjA9 GLY 137 HA2 0.14 0.01 0.37 -0.51 4.01 4.02 1rkjA9 GLY 137 HA3 0.21 0.00 0.44 -0.51 4.01 4.15 1rkjA9 ILE 138 H 0.06 0.38 0.09 -0.55 8.25 8.23 1rkjA9 ILE 138 HA 0.09 0.29 1.10 -0.75 4.18 4.90 1rkjA9 ILE 138 HB 0.06 -0.09 -0.01 -0.04 1.89 1.82 1rkjA9 ILE 138 HG12 0.02 -0.07 -0.27 -0.04 1.49 1.14 1rkjA9 ILE 138 HG13 0.02 0.20 0.14 -0.04 1.21 1.53 1rkjA9 ILE 138 HG23 0.04 0.00 0.01 -0.04 0.93 0.94 1rkjA9 ILE 138 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.73 1rkjA9 ALA 139 H 0.11 0.37 0.15 -0.55 8.40 8.48 1rkjA9 ALA 139 HA 0.11 0.00 1.10 -0.75 4.34 4.80 1rkjA9 ALA 139 HB3 0.12 0.01 0.00 -0.04 1.41 1.51 1rkjA9 TYR 140 H 0.19 0.28 0.19 -0.55 8.29 8.40 1rkjA9 TYR 140 HA 0.02 0.12 0.81 -0.75 4.56 4.76 1rkjA9 TYR 140 HB2 0.02 -0.10 -0.19 -0.04 3.06 2.74 1rkjA9 TYR 140 HB3 0.01 -0.04 -0.17 -0.04 2.98 2.74 1rkjA9 TYR 140 HD2 0.02 -0.03 -0.21 -0.04 7.15 6.89 1rkjA9 TYR 140 HE2 0.02 -0.01 -0.23 -0.04 6.85 6.59 1rkjA9 ILE 141 H -0.27 0.90 0.28 -0.55 8.25 8.61 1rkjA9 ILE 141 HA -0.13 0.15 1.08 -0.75 4.18 4.53 1rkjA9 ILE 141 HB -0.30 0.02 0.17 -0.04 1.89 1.74 1rkjA9 ILE 141 HG12 0.14 -0.00 -0.15 -0.04 1.49 1.44 1rkjA9 ILE 141 HG13 0.04 0.02 -0.55 -0.04 1.21 0.67 1rkjA9 ILE 141 HG23 -0.27 0.01 -0.11 -0.04 0.93 0.52 1rkjA9 ILE 141 HD13 -0.06 0.02 -0.19 -0.04 0.88 0.61 1rkjA9 GLU 142 H -0.15 0.33 0.13 -0.55 8.60 8.36 1rkjA9 GLU 142 HA 0.03 -0.06 0.88 -0.75 4.29 4.38 1rkjA9 GLU 142 HB2 -0.08 -0.12 -0.07 -0.04 2.09 1.78 1rkjA9 GLU 142 HB3 -0.03 0.11 0.01 -0.04 1.99 2.04 1rkjA9 GLU 142 HG2 0.02 0.09 -0.20 -0.04 2.34 2.21 1rkjA9 GLU 142 HG3 0.05 0.05 -0.00 -0.04 2.34 2.39 1rkjA9 PHE 143 H 0.26 0.45 0.22 -0.55 8.34 8.72 1rkjA9 PHE 143 HA -0.03 -0.03 0.95 -0.75 4.62 4.75 1rkjA9 PHE 143 HB2 -0.05 -0.05 0.24 -0.04 3.15 3.25 1rkjA9 PHE 143 HB3 -0.03 0.09 0.16 -0.04 3.06 3.23 1rkjA9 PHE 143 HD2 -0.08 0.06 -0.31 -0.04 7.28 6.91 1rkjA9 PHE 143 HE2 -0.14 0.08 -0.21 -0.04 7.38 7.06 1rkjA9 PHE 143 HZ -0.19 0.04 -0.16 -0.04 7.32 6.97 1rkjA9 LYS 144 H 0.19 -0.10 0.26 -0.55 8.42 8.21 1rkjA9 LYS 144 HA 0.05 0.28 0.93 -0.75 4.32 4.83 1rkjA9 LYS 144 HB2 0.06 0.09 -0.06 -0.04 1.87 1.92 1rkjA9 LYS 144 HB3 0.06 -0.08 0.07 -0.04 1.79 1.79 1rkjA9 LYS 144 HG2 0.03 0.02 0.03 -0.04 1.46 1.49 1rkjA9 LYS 144 HG3 0.02 -0.05 -0.05 -0.04 1.46 1.34 1rkjA9 LYS 144 HD2 0.03 -0.03 0.22 -0.04 1.69 1.87 1rkjA9 LYS 144 HD3 0.03 0.11 0.16 -0.04 1.68 1.93 1rkjA9 LYS 144 HE2 0.02 0.03 0.04 -0.04 2.99 3.04 1rkjA9 LYS 144 HE3 0.02 -0.03 0.04 -0.04 2.99 2.97 1rkjA9 SER 145 H 0.04 -0.05 0.28 -0.55 8.46 8.18 1rkjA9 SER 145 HA 0.00 0.25 0.56 -0.75 4.49 4.55 1rkjA9 SER 145 HB2 -0.02 -0.14 0.15 -0.04 3.95 3.90 1rkjA9 SER 145 HB3 -0.00 0.24 0.06 -0.04 3.93 4.19 1rkjA9 GLU 146 H -0.03 0.26 0.15 -0.55 8.60 8.43 1rkjA9 GLU 146 HA -0.08 0.09 0.38 -0.75 4.29 3.92 1rkjA9 GLU 146 HB2 -0.09 0.08 0.00 -0.04 2.09 2.04 1rkjA9 GLU 146 HB3 -0.06 0.09 0.11 -0.04 1.99 2.09 1rkjA9 GLU 146 HG2 -0.04 0.02 0.10 -0.04 2.34 2.38 1rkjA9 GLU 146 HG3 -0.06 -0.07 -0.02 -0.04 2.34 2.15 1rkjA9 ALA 147 H -0.06 0.04 -0.27 -0.55 8.40 7.56 1rkjA9 ALA 147 HA -0.08 0.14 0.30 -0.75 4.34 3.94 1rkjA9 ALA 147 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 1rkjA9 ASP 148 H -0.12 0.08 -0.08 -0.55 8.40 7.73 1rkjA9 ASP 148 HA -0.22 0.04 0.32 -0.75 4.63 4.02 1rkjA9 ASP 148 HB2 -0.29 -0.06 0.14 -0.04 2.71 2.45 1rkjA9 ASP 148 HB3 -1.13 0.07 -0.08 -0.04 2.70 1.52 1rkjA9 ALA 149 H -0.46 0.17 -0.27 -0.55 8.40 7.30 1rkjA9 ALA 149 HA -0.58 0.01 0.28 -0.75 4.34 3.30 1rkjA9 ALA 149 HB3 -0.17 0.01 -0.05 -0.04 1.41 1.16 1rkjA9 GLU 150 H -0.16 0.62 -0.10 -0.55 8.60 8.40 1rkjA9 GLU 150 HA -0.05 -0.03 0.40 -0.75 4.29 3.85 1rkjA9 GLU 150 HB2 -0.10 0.05 0.13 -0.04 2.09 2.13 1rkjA9 GLU 150 HB3 -0.08 -0.00 0.12 -0.04 1.99 1.98 1rkjA9 GLU 150 HG2 -0.05 -0.02 -0.05 -0.04 2.34 2.17 1rkjA9 GLU 150 HG3 -0.04 -0.03 0.08 -0.04 2.34 2.30 1rkjA9 LYS 151 H -0.13 0.54 -0.06 -0.55 8.42 8.21 1rkjA9 LYS 151 HA -0.05 0.02 0.36 -0.75 4.32 3.90 1rkjA9 LYS 151 HB2 -0.07 -0.04 0.05 -0.04 1.87 1.77 1rkjA9 LYS 151 HB3 -0.12 -0.00 0.23 -0.04 1.79 1.86 1rkjA9 LYS 151 HG2 -0.02 -0.00 -0.15 -0.04 1.46 1.25 1rkjA9 LYS 151 HG3 -0.02 0.02 -0.04 -0.04 1.46 1.38 1rkjA9 LYS 151 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1rkjA9 LYS 151 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.55 1rkjA9 LYS 151 HE2 0.00 -0.06 0.02 -0.04 2.99 2.91 1rkjA9 LYS 151 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1rkjA9 ASN 152 H -0.14 0.33 0.08 -0.55 8.53 8.26 1rkjA9 ASN 152 HA 0.08 -0.02 0.38 -0.75 4.76 4.45 1rkjA9 ASN 152 HB2 -0.20 0.07 0.01 -0.04 2.88 2.72 1rkjA9 ASN 152 HB3 0.25 0.03 -0.01 -0.04 2.79 3.01 1rkjA9 ASN 152 HD21 0.50 0.17 0.13 -0.04 7.03 7.79 1rkjA9 ASN 152 HD22 0.27 -0.20 0.10 -0.04 7.74 7.87 1rkjA9 LEU 153 H -0.10 0.53 -0.50 -0.55 8.37 7.76 1rkjA9 LEU 153 HA -0.00 -0.06 0.33 -0.75 4.35 3.87 1rkjA9 LEU 153 HB2 -0.05 -0.06 0.02 -0.04 1.64 1.50 1rkjA9 LEU 153 HB3 -0.04 0.20 0.31 -0.04 1.64 2.07 1rkjA9 LEU 153 HG -0.02 0.05 -0.25 -0.04 1.64 1.39 1rkjA9 LEU 153 HD13 -0.06 -0.06 -0.09 -0.04 0.93 0.67 1rkjA9 LEU 153 HD23 0.10 -0.04 0.02 -0.04 0.89 0.94 1rkjA9 GLU 154 H -0.01 0.53 0.16 -0.55 8.60 8.73 1rkjA9 GLU 154 HA -0.01 0.00 0.42 -0.75 4.29 3.95 1rkjA9 GLU 154 HB2 -0.01 -0.07 0.17 -0.04 2.09 2.14 1rkjA9 GLU 154 HB3 -0.01 0.10 0.16 -0.04 1.99 2.19 1rkjA9 GLU 154 HG2 -0.00 0.03 -0.11 -0.04 2.34 2.21 1rkjA9 GLU 154 HG3 -0.01 -0.01 0.15 -0.04 2.34 2.43 1rkjA9 GLU 155 H 0.02 0.25 -0.90 -0.55 8.60 7.42 1rkjA9 GLU 155 HA 0.02 0.02 0.50 -0.75 4.29 4.08 1rkjA9 GLU 155 HB2 0.04 0.11 0.09 -0.04 2.09 2.29 1rkjA9 GLU 155 HB3 0.07 -0.07 0.19 -0.04 1.99 2.14 1rkjA9 GLU 155 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 1rkjA9 GLU 155 HG3 0.01 0.00 -0.03 -0.04 2.34 2.29 1rkjA9 LYS 156 H 0.13 0.54 0.26 -0.55 8.42 8.79 1rkjA9 LYS 156 HA 0.02 0.03 0.41 -0.75 4.32 4.02 1rkjA9 LYS 156 HB2 0.35 0.10 0.16 -0.04 1.87 2.44 1rkjA9 LYS 156 HB3 0.04 -0.16 0.07 -0.04 1.79 1.69 1rkjA9 LYS 156 HG2 -0.37 0.19 0.11 -0.04 1.46 1.35 1rkjA9 LYS 156 HG3 -0.14 -0.11 0.12 -0.04 1.46 1.29 1rkjA9 LYS 156 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.55 1rkjA9 LYS 156 HD3 0.09 -0.07 0.14 -0.04 1.68 1.81 1rkjA9 LYS 156 HE2 -0.10 0.08 0.16 -0.04 2.99 3.09 1rkjA9 LYS 156 HE3 -0.03 -0.06 0.02 -0.04 2.99 2.89 1rkjA9 GLN 157 H 0.06 0.44 -0.49 -0.55 8.47 7.94 1rkjA9 GLN 157 HA 0.03 -0.15 0.39 -0.75 4.36 3.88 1rkjA9 GLN 157 HB2 -0.01 0.12 0.06 -0.04 2.15 2.27 1rkjA9 GLN 157 HB3 -0.00 0.16 0.07 -0.04 2.02 2.21 1rkjA9 GLN 157 HG2 -0.03 -0.02 0.03 -0.04 2.40 2.34 1rkjA9 GLN 157 HG3 -0.04 -0.04 -0.13 -0.04 2.39 2.15 1rkjA9 GLN 157 HE21 -0.12 0.04 0.06 -0.04 6.97 6.91 1rkjA9 GLN 157 HE22 -0.21 -0.07 0.02 -0.04 7.69 7.38 1rkjA9 GLY 158 H 0.03 -0.04 0.36 -0.55 8.43 8.24 1rkjA9 GLY 158 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1rkjA9 GLY 158 HA3 0.00 0.19 0.98 -0.51 4.01 4.68 1rkjA9 ALA 159 H 0.02 0.11 0.30 -0.55 8.40 8.28 1rkjA9 ALA 159 HA -0.02 0.11 0.75 -0.75 4.34 4.43 1rkjA9 ALA 159 HB3 -0.07 0.03 0.16 -0.04 1.41 1.49 1rkjA9 GLU 160 H -0.02 0.35 0.21 -0.55 8.60 8.59 1rkjA9 GLU 160 HA -0.01 -0.03 0.76 -0.75 4.29 4.25 1rkjA9 GLU 160 HB2 -0.02 0.12 0.34 -0.04 2.09 2.49 1rkjA9 GLU 160 HB3 -0.02 -0.31 0.24 -0.04 1.99 1.86 1rkjA9 GLU 160 HG2 -0.01 0.09 0.03 -0.04 2.34 2.41 1rkjA9 GLU 160 HG3 -0.01 0.09 0.01 -0.04 2.34 2.40 1rkjA9 ILE 161 H -0.03 0.43 0.06 -0.55 8.25 8.17 1rkjA9 ILE 161 HA -0.05 0.16 0.35 -0.75 4.18 3.88 1rkjA9 ILE 161 HB -0.03 -0.03 0.15 -0.04 1.89 1.94 1rkjA9 ILE 161 HG12 -0.11 0.08 -0.06 -0.04 1.49 1.36 1rkjA9 ILE 161 HG13 -0.10 0.00 -0.09 -0.04 1.21 0.98 1rkjA9 ILE 161 HG23 -0.04 0.01 -0.05 -0.04 0.93 0.81 1rkjA9 ILE 161 HD13 -0.05 0.09 0.06 -0.04 0.88 0.94 1rkjA9 ASP 162 H -0.04 1.00 0.28 -0.55 8.40 9.10 1rkjA9 ASP 162 HA -0.04 0.05 0.29 -0.75 4.63 4.18 1rkjA9 ASP 162 HB2 -0.07 0.01 0.07 -0.04 2.71 2.68 1rkjA9 ASP 162 HB3 -0.06 0.11 0.43 -0.04 2.70 3.15 1rkjA9 GLY 163 H -0.03 -0.12 -0.26 -0.55 8.43 7.47 1rkjA9 GLY 163 HA2 -0.02 0.03 0.34 -0.51 4.01 3.85 1rkjA9 GLY 163 HA3 -0.03 0.28 0.90 -0.51 4.01 4.66 1rkjA9 ARG 164 H -0.02 -0.24 -0.00 -0.55 8.46 7.64 1rkjA9 ARG 164 HA -0.01 0.28 0.75 -0.75 4.34 4.61 1rkjA9 ARG 164 HB2 -0.06 -0.02 -0.38 -0.04 1.90 1.39 1rkjA9 ARG 164 HB3 -0.02 -0.01 -0.31 -0.04 1.80 1.41 1rkjA9 ARG 164 HG2 -0.03 -0.01 -0.09 -0.04 1.67 1.50 1rkjA9 ARG 164 HG3 0.01 0.06 0.05 -0.04 1.67 1.75 1rkjA9 ARG 164 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.16 1rkjA9 ARG 164 HD3 -0.01 0.09 0.07 -0.04 3.22 3.33 1rkjA9 SER 165 H -0.01 -0.27 0.06 -0.55 8.46 7.69 1rkjA9 SER 165 HA 0.01 -0.03 -0.02 -0.75 4.49 3.69 1rkjA9 SER 165 HB2 0.01 0.05 -0.05 -0.04 3.95 3.93 1rkjA9 SER 165 HB3 0.01 -0.03 -0.42 -0.04 3.93 3.45 1rkjA9 VAL 166 H 0.02 0.23 0.08 -0.55 8.24 8.02 1rkjA9 VAL 166 HA 0.06 0.29 0.50 -0.75 4.13 4.23 1rkjA9 VAL 166 HB 0.05 -0.12 0.15 -0.04 2.12 2.15 1rkjA9 VAL 166 HG13 0.09 0.02 0.04 -0.04 0.97 1.08 1rkjA9 VAL 166 HG23 0.11 0.03 -0.06 -0.04 0.95 0.99 1rkjA9 SER 167 H 0.10 0.78 0.43 -0.55 8.46 9.23 1rkjA9 SER 167 HA 0.11 0.16 0.87 -0.75 4.49 4.88 1rkjA9 SER 167 HB2 0.13 0.14 0.33 -0.04 3.95 4.50 1rkjA9 SER 167 HB3 0.29 -0.08 0.14 -0.04 3.93 4.24 1rkjA9 LEU 168 H 0.06 0.26 0.11 -0.55 8.37 8.26 1rkjA9 LEU 168 HA 0.13 0.30 1.05 -0.75 4.35 5.07 1rkjA9 LEU 168 HB2 0.04 0.04 -0.00 -0.04 1.64 1.68 1rkjA9 LEU 168 HB3 0.21 -0.05 -0.02 -0.04 1.64 1.73 1rkjA9 LEU 168 HG 0.00 -0.01 0.23 -0.04 1.64 1.82 1rkjA9 LEU 168 HD13 0.09 -0.01 0.04 -0.04 0.93 1.00 1rkjA9 LEU 168 HD23 0.12 0.02 -0.07 -0.04 0.89 0.92 1rkjA9 TYR 169 H 0.21 0.51 0.26 -0.55 8.29 8.72 1rkjA9 TYR 169 HA -0.17 0.18 0.86 -0.75 4.56 4.68 1rkjA9 TYR 169 HB2 -0.08 -0.02 0.01 -0.04 3.06 2.93 1rkjA9 TYR 169 HB3 -0.26 0.04 0.09 -0.04 2.98 2.81 1rkjA9 TYR 169 HD2 -0.17 0.01 -0.20 -0.04 7.15 6.75 1rkjA9 TYR 169 HE2 -0.06 -0.01 -0.05 -0.04 6.85 6.69 1rkjA9 TYR 170 H -0.57 0.15 0.18 -0.55 8.29 7.50 1rkjA9 TYR 170 HA -0.02 0.10 0.85 -0.75 4.56 4.73 1rkjA9 TYR 170 HB2 -0.02 0.04 0.02 -0.04 3.06 3.05 1rkjA9 TYR 170 HB3 -0.04 0.03 -0.01 -0.04 2.98 2.92 1rkjA9 TYR 170 HD2 0.00 -0.01 -0.19 -0.04 7.15 6.91 1rkjA9 TYR 170 HE2 0.02 -0.03 0.02 -0.04 6.85 6.82 1rkjA9 THR 171 H 0.13 0.32 0.25 -0.55 8.28 8.43 1rkjA9 THR 171 HA 0.21 0.10 0.67 -0.75 4.39 4.62 1rkjA9 THR 171 HB 0.20 -0.02 0.02 -0.04 4.32 4.47 1rkjA9 THR 171 HG23 0.19 0.04 -0.40 -0.04 1.22 1.01 1rkjA9 GLY 172 H 0.11 0.20 0.05 -0.55 8.43 8.25 1rkjA9 GLY 172 HA2 0.06 0.29 0.54 -0.51 4.01 4.39 1rkjA9 GLY 172 HA3 0.05 -0.01 0.42 -0.51 4.01 3.97 1rkjA9 GLU 173 H 0.02 0.24 -0.68 -0.55 8.60 7.63 1rkjA9 GLU 173 HA -0.03 0.14 0.89 -0.75 4.29 4.54 1rkjA9 GLU 173 HB2 -0.05 0.01 0.01 -0.04 2.09 2.02 1rkjA9 GLU 173 HB3 -0.09 -0.07 -0.10 -0.04 1.99 1.68 1rkjA9 GLU 173 HG2 -0.02 0.27 -0.04 -0.04 2.34 2.51 1rkjA9 GLU 173 HG3 -0.04 -0.11 0.04 -0.04 2.34 2.19 1rkjA9 LYS 174 H -0.06 0.16 0.08 -0.55 8.42 8.04 1rkjA9 LYS 174 HA -0.26 0.16 0.49 -0.75 4.32 3.96 1rkjA9 LYS 174 HB2 -0.03 -0.02 0.11 -0.04 1.87 1.89 1rkjA9 LYS 174 HB3 -0.06 0.03 -0.06 -0.04 1.79 1.66 1rkjA9 LYS 174 HG2 0.02 0.02 -0.01 -0.04 1.46 1.45 1rkjA9 LYS 174 HG3 0.04 0.04 0.04 -0.04 1.46 1.54 1rkjA9 LYS 174 HD2 0.08 -0.04 -0.11 -0.04 1.69 1.58 1rkjA9 LYS 174 HD3 0.04 0.01 -0.03 -0.04 1.68 1.66 1rkjA9 LYS 174 HE2 0.09 0.00 -0.03 -0.04 2.99 3.00 1rkjA9 LYS 174 HE3 0.07 0.01 -0.02 -0.04 2.99 3.01 1rkjA9 GLY 175 H -0.11 -0.01 -0.08 -0.55 8.43 7.68 1rkjA9 GLY 175 HA2 -0.17 0.29 0.60 -0.51 4.01 4.23 1rkjA9 GLY 175 HA3 -0.09 0.07 0.11 -0.51 4.01 3.58