============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 33 1.000 48.446 47.462 84.107 -99.200 -91.000 HIS 40 0.900 44.651 54.350 91.035 -99.200 -91.000 PHE 52 1.000 55.125 58.110 86.693 -99.200 -91.000 HIS 53 0.900 58.940 65.865 85.711 -99.200 -91.000 PHE 56 1.000 53.563 64.239 84.197 -99.200 -91.000 TYR 71 0.840 51.181 48.165 79.656 -99.200 -91.000 HIS 90 0.900 58.240 52.746 87.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k9mR1 PRO 1 HA -0.00 -0.13 0.24 -0.51 4.44 4.04 1k9mR1 PRO 1 HB2 -0.00 0.16 0.01 -0.04 2.28 2.41 1k9mR1 PRO 1 HB3 -0.00 -0.07 0.08 -0.04 2.02 1.99 1k9mR1 PRO 1 HG2 -0.00 0.02 0.02 -0.04 2.03 2.03 1k9mR1 PRO 1 HG3 -0.00 -0.02 0.03 -0.04 2.03 2.00 1k9mR1 PRO 1 HD2 -0.00 0.00 0.04 -0.04 3.68 3.68 1k9mR1 PRO 1 HD3 -0.00 -0.01 0.03 -0.04 3.65 3.63 1k9mR1 SER 2 H -0.00 0.08 0.13 -0.55 8.46 8.12 1k9mR1 SER 2 HA -0.00 0.16 0.58 -0.75 4.49 4.48 1k9mR1 SER 2 HB2 -0.00 0.02 0.11 -0.04 3.95 4.03 1k9mR1 SER 2 HB3 -0.00 0.02 0.09 -0.04 3.93 3.99 1k9mR1 SER 3 H -0.00 0.13 -0.11 -0.55 8.46 7.92 1k9mR1 SER 3 HA -0.00 0.21 0.68 -0.75 4.49 4.62 1k9mR1 SER 3 HB2 -0.01 -0.09 0.05 -0.04 3.95 3.86 1k9mR1 SER 3 HB3 -0.01 0.11 -0.09 -0.04 3.93 3.90 1k9mR1 ASN 4 H -0.00 0.14 0.03 -0.55 8.53 8.15 1k9mR1 ASN 4 HA 0.00 0.27 0.95 -0.75 4.76 5.23 1k9mR1 ASN 4 HB2 0.00 0.02 -0.24 -0.04 2.88 2.63 1k9mR1 ASN 4 HB3 0.01 -0.02 0.10 -0.04 2.79 2.84 1k9mR1 ASN 4 HD21 0.02 0.00 0.01 -0.04 7.03 7.01 1k9mR1 ASN 4 HD22 0.01 -0.03 0.06 -0.04 7.74 7.73 1k9mR1 GLY 5 H -0.01 0.03 -0.08 -0.55 8.43 7.82 1k9mR1 GLY 5 HA2 -0.01 0.22 0.68 -0.51 4.01 4.39 1k9mR1 GLY 5 HA3 -0.02 -0.01 0.30 -0.51 4.01 3.76 1k9mR1 PRO 6 HA -0.21 0.12 0.38 -0.51 4.44 4.22 1k9mR1 PRO 6 HB2 -0.19 0.02 0.05 -0.04 2.28 2.12 1k9mR1 PRO 6 HB3 -0.45 0.03 0.09 -0.04 2.02 1.64 1k9mR1 PRO 6 HG2 -0.07 0.06 0.08 -0.04 2.03 2.06 1k9mR1 PRO 6 HG3 -0.04 0.07 0.10 -0.04 2.03 2.11 1k9mR1 PRO 6 HD2 -0.06 0.07 0.18 -0.04 3.68 3.82 1k9mR1 PRO 6 HD3 -0.03 0.15 0.25 -0.04 3.65 3.98 1k9mR1 LEU 7 H -0.09 0.05 -0.27 -0.55 8.37 7.51 1k9mR1 LEU 7 HA -0.10 0.21 0.45 -0.75 4.35 4.15 1k9mR1 LEU 7 HB2 -0.05 -0.04 -0.05 -0.04 1.64 1.45 1k9mR1 LEU 7 HB3 -0.06 0.01 0.06 -0.04 1.64 1.61 1k9mR1 LEU 7 HG -0.08 -0.05 -0.01 -0.04 1.64 1.46 1k9mR1 LEU 7 HD13 -0.05 0.02 -0.03 -0.04 0.93 0.83 1k9mR1 LEU 7 HD23 -0.12 0.01 -0.15 -0.04 0.89 0.59 1k9mR1 GLU 8 H -0.05 0.44 -0.57 -0.55 8.60 7.88 1k9mR1 GLU 8 HA -0.02 -0.09 0.40 -0.75 4.29 3.83 1k9mR1 GLU 8 HB2 -0.02 -0.21 -0.03 -0.04 2.09 1.79 1k9mR1 GLU 8 HB3 -0.01 0.24 0.04 -0.04 1.99 2.22 1k9mR1 GLU 8 HG2 -0.01 -0.14 -0.01 -0.04 2.34 2.14 1k9mR1 GLU 8 HG3 -0.01 0.20 0.01 -0.04 2.34 2.51 1k9mR1 GLY 9 H -0.02 0.05 0.21 -0.55 8.43 8.13 1k9mR1 GLY 9 HA2 -0.01 -0.06 0.36 -0.51 4.01 3.79 1k9mR1 GLY 9 HA3 -0.01 0.13 0.43 -0.51 4.01 4.04 1k9mR1 THR 10 H -0.03 0.24 -0.07 -0.55 8.28 7.88 1k9mR1 THR 10 HA -0.02 0.21 0.85 -0.75 4.39 4.68 1k9mR1 THR 10 HB -0.05 -0.03 0.03 -0.04 4.32 4.23 1k9mR1 THR 10 HG23 -0.06 0.05 -0.35 -0.04 1.22 0.82 1k9mR1 ARG 11 H -0.02 0.02 -0.06 -0.55 8.46 7.84 1k9mR1 ARG 11 HA -0.02 0.09 0.27 -0.75 4.34 3.93 1k9mR1 ARG 11 HB2 -0.01 -0.05 0.10 -0.04 1.90 1.90 1k9mR1 ARG 11 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.74 1k9mR1 ARG 11 HG2 -0.01 0.07 -0.05 -0.04 1.67 1.63 1k9mR1 ARG 11 HG3 -0.01 -0.01 0.00 -0.04 1.67 1.61 1k9mR1 ARG 11 HD2 -0.01 -0.03 -0.10 -0.04 3.22 3.04 1k9mR1 ARG 11 HD3 -0.01 0.04 -0.11 -0.04 3.22 3.10 1k9mR1 GLY 12 H -0.01 0.03 -0.27 -0.55 8.43 7.64 1k9mR1 GLY 12 HA2 -0.00 0.08 0.39 -0.51 4.01 3.97 1k9mR1 GLY 12 HA3 -0.00 0.00 0.28 -0.51 4.01 3.78 1k9mR1 LYS 13 H -0.00 0.05 -0.06 -0.55 8.42 7.85 1k9mR1 LYS 13 HA 0.00 0.07 0.34 -0.75 4.32 3.98 1k9mR1 LYS 13 HB2 0.01 0.02 0.10 -0.04 1.87 1.95 1k9mR1 LYS 13 HB3 0.01 -0.03 0.12 -0.04 1.79 1.85 1k9mR1 LYS 13 HG2 -0.01 -0.08 0.08 -0.04 1.46 1.41 1k9mR1 LYS 13 HG3 -0.02 0.10 -0.06 -0.04 1.46 1.44 1k9mR1 LYS 13 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1k9mR1 LYS 13 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1k9mR1 LYS 13 HE2 0.02 -0.03 0.04 -0.04 2.99 2.97 1k9mR1 LYS 13 HE3 0.01 -0.01 0.04 -0.04 2.99 2.98 1k9mR1 LEU 14 H -0.02 0.40 -0.54 -0.55 8.37 7.67 1k9mR1 LEU 14 HA -0.03 0.20 0.88 -0.75 4.35 4.65 1k9mR1 LEU 14 HB2 -0.04 0.02 -0.02 -0.04 1.64 1.57 1k9mR1 LEU 14 HB3 -0.05 -0.03 0.13 -0.04 1.64 1.65 1k9mR1 LEU 14 HG -0.05 -0.03 -0.14 -0.04 1.64 1.38 1k9mR1 LEU 14 HD13 -0.09 -0.03 -0.04 -0.04 0.93 0.73 1k9mR1 LEU 14 HD23 -0.09 0.06 -0.17 -0.04 0.89 0.65 1k9mR1 LYS 15 H -0.01 0.55 -0.06 -0.55 8.42 8.34 1k9mR1 LYS 15 HA -0.01 0.07 0.89 -0.75 4.32 4.53 1k9mR1 LYS 15 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.84 1k9mR1 LYS 15 HB3 -0.01 0.15 0.19 -0.04 1.79 2.08 1k9mR1 LYS 15 HG2 -0.00 0.18 -0.24 -0.04 1.46 1.36 1k9mR1 LYS 15 HG3 -0.00 -0.10 0.07 -0.04 1.46 1.39 1k9mR1 LYS 15 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.57 1k9mR1 LYS 15 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1k9mR1 LYS 15 HE2 -0.00 0.09 -0.04 -0.04 2.99 2.99 1k9mR1 LYS 15 HE3 -0.00 0.01 -0.11 -0.04 2.99 2.85 1k9mR1 ASN 16 H -0.00 0.09 0.07 -0.55 8.53 8.14 1k9mR1 ASN 16 HA 0.01 0.16 0.72 -0.75 4.76 4.89 1k9mR1 ASN 16 HB2 0.00 -0.07 -0.03 -0.04 2.88 2.74 1k9mR1 ASN 16 HB3 0.00 0.13 -0.25 -0.04 2.79 2.63 1k9mR1 ASN 16 HD21 0.01 -0.11 -0.04 -0.04 7.03 6.85 1k9mR1 ASN 16 HD22 0.01 -0.05 -0.12 -0.04 7.74 7.54 1k9mR1 LYS 17 H 0.00 0.12 0.14 -0.55 8.42 8.13 1k9mR1 LYS 17 HA 0.00 0.15 0.55 -0.75 4.32 4.27 1k9mR1 LYS 17 HB2 0.00 0.02 0.18 -0.04 1.87 2.03 1k9mR1 LYS 17 HB3 0.00 -0.13 0.03 -0.04 1.79 1.65 1k9mR1 LYS 17 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 1k9mR1 LYS 17 HG3 0.00 0.02 0.09 -0.04 1.46 1.53 1k9mR1 LYS 17 HD2 0.00 0.06 -0.07 -0.04 1.69 1.65 1k9mR1 LYS 17 HD3 0.00 0.02 0.02 -0.04 1.68 1.69 1k9mR1 LYS 17 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1k9mR1 LYS 17 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1k9mR1 PRO 18 HA 0.00 0.09 0.33 -0.51 4.44 4.35 1k9mR1 PRO 18 HB2 0.00 -0.01 0.05 -0.04 2.28 2.28 1k9mR1 PRO 18 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1k9mR1 PRO 18 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1k9mR1 PRO 18 HG3 -0.00 0.07 0.10 -0.04 2.03 2.17 1k9mR1 PRO 18 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 1k9mR1 PRO 18 HD3 0.00 0.22 0.26 -0.04 3.65 4.09 1k9mR1 ARG 19 H 0.00 0.05 -0.33 -0.55 8.46 7.63 1k9mR1 ARG 19 HA 0.00 0.16 0.60 -0.75 4.34 4.35 1k9mR1 ARG 19 HB2 0.00 -0.05 0.04 -0.04 1.90 1.85 1k9mR1 ARG 19 HB3 0.00 0.05 -0.02 -0.04 1.80 1.79 1k9mR1 ARG 19 HG2 0.00 0.04 0.04 -0.04 1.67 1.71 1k9mR1 ARG 19 HG3 0.00 -0.05 -0.03 -0.04 1.67 1.55 1k9mR1 ARG 19 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 1k9mR1 ARG 19 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 1k9mR1 ASP 20 H 0.00 0.35 -0.15 -0.55 8.40 8.06 1k9mR1 ASP 20 HA 0.01 0.17 0.68 -0.75 4.63 4.73 1k9mR1 ASP 20 HB2 0.01 -0.04 0.08 -0.04 2.71 2.72 1k9mR1 ASP 20 HB3 0.01 0.03 0.16 -0.04 2.70 2.85 1k9mR1 ARG 21 H 0.00 0.08 -0.70 -0.55 8.46 7.29 1k9mR1 ARG 21 HA 0.00 -0.04 0.35 -0.75 4.34 3.90 1k9mR1 ARG 21 HB2 0.00 0.00 0.02 -0.04 1.90 1.89 1k9mR1 ARG 21 HB3 0.00 0.08 0.03 -0.04 1.80 1.87 1k9mR1 ARG 21 HG2 0.00 -0.15 0.08 -0.04 1.67 1.55 1k9mR1 ARG 21 HG3 0.00 -0.03 0.01 -0.04 1.67 1.60 1k9mR1 ARG 21 HD2 0.00 0.02 -0.23 -0.04 3.22 2.97 1k9mR1 ARG 21 HD3 0.00 -0.06 -0.03 -0.04 3.22 3.08 1k9mR1 GLY 22 H 0.00 0.00 0.08 -0.55 8.43 7.97 1k9mR1 GLY 22 HA2 0.00 -0.09 0.36 -0.51 4.01 3.77 1k9mR1 GLY 22 HA3 0.00 0.19 0.63 -0.51 4.01 4.32 1k9mR1 THR 23 H 0.00 0.02 0.13 -0.55 8.28 7.88 1k9mR1 THR 23 HA 0.00 0.01 0.37 -0.75 4.39 4.01 1k9mR1 THR 23 HB 0.00 -0.01 0.04 -0.04 4.32 4.31 1k9mR1 THR 23 HG23 0.00 0.06 -0.06 -0.04 1.22 1.17 1k9mR1 SER 24 H -0.00 0.02 0.11 -0.55 8.46 8.04 1k9mR1 SER 24 HA 0.00 0.26 0.66 -0.75 4.49 4.65 1k9mR1 SER 24 HB2 -0.01 -0.07 0.01 -0.04 3.95 3.84 1k9mR1 SER 24 HB3 -0.00 0.05 0.10 -0.04 3.93 4.04 1k9mR1 PRO 25 HA 0.00 0.13 0.48 -0.51 4.44 4.55 1k9mR1 PRO 25 HB2 0.00 -0.11 0.06 -0.04 2.28 2.20 1k9mR1 PRO 25 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1k9mR1 PRO 25 HG2 0.01 0.03 0.10 -0.04 2.03 2.12 1k9mR1 PRO 25 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 1k9mR1 PRO 25 HD2 0.00 0.07 0.19 -0.04 3.68 3.91 1k9mR1 PRO 25 HD3 0.00 0.22 0.24 -0.04 3.65 4.07 1k9mR1 PRO 26 HA -0.00 0.12 0.45 -0.51 4.44 4.50 1k9mR1 PRO 26 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 1k9mR1 PRO 26 HB3 0.00 0.05 0.08 -0.04 2.02 2.10 1k9mR1 PRO 26 HG2 -0.00 0.03 0.08 -0.04 2.03 2.10 1k9mR1 PRO 26 HG3 -0.00 0.12 0.08 -0.04 2.03 2.19 1k9mR1 PRO 26 HD2 -0.00 0.03 0.21 -0.04 3.68 3.88 1k9mR1 PRO 26 HD3 0.00 0.19 0.26 -0.04 3.65 4.06 1k9mR1 GLN 27 H -0.00 0.15 -0.12 -0.55 8.47 7.95 1k9mR1 GLN 27 HA -0.01 0.07 0.32 -0.75 4.36 3.99 1k9mR1 GLN 27 HB2 -0.00 0.01 0.10 -0.04 2.15 2.21 1k9mR1 GLN 27 HB3 -0.00 0.01 0.04 -0.04 2.02 2.02 1k9mR1 GLN 27 HG2 -0.01 0.03 -0.04 -0.04 2.40 2.34 1k9mR1 GLN 27 HG3 -0.01 0.01 -0.16 -0.04 2.39 2.19 1k9mR1 GLN 27 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1k9mR1 GLN 27 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.64 1k9mR1 ARG 28 H 0.00 0.21 -0.26 -0.55 8.46 7.86 1k9mR1 ARG 28 HA 0.01 0.08 0.54 -0.75 4.34 4.21 1k9mR1 ARG 28 HB2 0.05 0.15 0.11 -0.04 1.90 2.17 1k9mR1 ARG 28 HB3 0.02 -0.06 0.06 -0.04 1.80 1.78 1k9mR1 ARG 28 HG2 0.01 0.06 -0.01 -0.04 1.67 1.68 1k9mR1 ARG 28 HG3 0.01 0.08 -0.14 -0.04 1.67 1.57 1k9mR1 ARG 28 HD2 0.03 0.04 0.02 -0.04 3.22 3.27 1k9mR1 ARG 28 HD3 0.02 -0.09 0.02 -0.04 3.22 3.13 1k9mR1 ALA 29 H 0.01 0.37 -0.44 -0.55 8.40 7.79 1k9mR1 ALA 29 HA 0.02 0.03 0.51 -0.75 4.34 4.15 1k9mR1 ALA 29 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 1k9mR1 VAL 30 H 0.01 0.27 -0.28 -0.55 8.24 7.68 1k9mR1 VAL 30 HA 0.04 0.17 0.90 -0.75 4.13 4.49 1k9mR1 VAL 30 HB -0.00 0.04 0.03 -0.04 2.12 2.15 1k9mR1 VAL 30 HG13 0.01 -0.03 0.03 -0.04 0.97 0.94 1k9mR1 VAL 30 HG23 0.01 0.04 -0.13 -0.04 0.95 0.83 1k9mR1 GLU 31 H -0.00 0.05 -0.20 -0.55 8.60 7.90 1k9mR1 GLU 31 HA -0.13 -0.04 0.33 -0.75 4.29 3.69 1k9mR1 GLU 31 HB2 -0.09 0.01 0.12 -0.04 2.09 2.09 1k9mR1 GLU 31 HB3 -0.10 0.07 -0.05 -0.04 1.99 1.86 1k9mR1 GLU 31 HG2 -0.47 -0.01 -0.08 -0.04 2.34 1.74 1k9mR1 GLU 31 HG3 -0.98 0.05 -0.21 -0.04 2.34 1.16 1k9mR1 GLU 32 H -0.25 0.11 0.17 -0.55 8.60 8.08 1k9mR1 GLU 32 HA 0.16 0.20 0.93 -0.75 4.29 4.83 1k9mR1 GLU 32 HB2 -0.06 -0.07 0.11 -0.04 2.09 2.03 1k9mR1 GLU 32 HB3 0.04 -0.00 -0.04 -0.04 1.99 1.95 1k9mR1 GLU 32 HG2 -0.00 0.18 -0.12 -0.04 2.34 2.36 1k9mR1 GLU 32 HG3 -0.00 -0.07 -0.01 -0.04 2.34 2.22 1k9mR1 PHE 33 H 0.47 0.22 0.11 -0.55 8.34 8.59 1k9mR1 PHE 33 HA -0.04 0.19 0.99 -0.75 4.62 5.02 1k9mR1 PHE 33 HB2 -0.61 -0.01 -0.07 -0.04 3.15 2.41 1k9mR1 PHE 33 HB3 -0.19 0.02 -0.04 -0.04 3.06 2.81 1k9mR1 PHE 33 HD2 -0.60 0.00 -0.14 -0.04 7.28 6.50 1k9mR1 PHE 33 HE2 -0.12 0.00 -0.21 -0.04 7.38 7.01 1k9mR1 PHE 33 HZ -0.07 0.11 -0.30 -0.04 7.32 7.02 1k9mR1 ASP 34 H 0.14 0.15 0.13 -0.55 8.40 8.27 1k9mR1 ASP 34 HA 0.13 0.16 0.82 -0.75 4.63 4.98 1k9mR1 ASP 34 HB2 0.05 -0.00 0.03 -0.04 2.71 2.75 1k9mR1 ASP 34 HB3 0.05 0.05 0.05 -0.04 2.70 2.81 1k9mR1 ASP 35 H 0.07 0.12 0.13 -0.55 8.40 8.17 1k9mR1 ASP 35 HA 0.05 0.06 0.27 -0.75 4.63 4.27 1k9mR1 ASP 35 HB2 0.03 0.01 0.14 -0.04 2.71 2.85 1k9mR1 ASP 35 HB3 0.03 0.09 0.07 -0.04 2.70 2.85 1k9mR1 GLY 36 H 0.00 0.74 0.32 -0.55 8.43 8.94 1k9mR1 GLY 36 HA2 -0.01 -0.00 0.37 -0.51 4.01 3.86 1k9mR1 GLY 36 HA3 0.00 0.14 0.87 -0.51 4.01 4.51 1k9mR1 GLU 37 H 0.01 0.51 -0.04 -0.55 8.60 8.53 1k9mR1 GLU 37 HA -0.01 0.05 0.52 -0.75 4.29 4.10 1k9mR1 GLU 37 HB2 0.05 0.03 0.14 -0.04 2.09 2.27 1k9mR1 GLU 37 HB3 0.05 0.07 0.02 -0.04 1.99 2.08 1k9mR1 GLU 37 HG2 0.03 0.03 0.04 -0.04 2.34 2.40 1k9mR1 GLU 37 HG3 0.05 0.02 0.03 -0.04 2.34 2.40 1k9mR1 LYS 38 H -0.05 0.10 0.26 -0.55 8.42 8.18 1k9mR1 LYS 38 HA -0.12 0.40 0.88 -0.75 4.32 4.72 1k9mR1 LYS 38 HB2 -0.10 -0.09 0.19 -0.04 1.87 1.83 1k9mR1 LYS 38 HB3 -0.16 0.02 0.00 -0.04 1.79 1.61 1k9mR1 LYS 38 HG2 -0.05 0.02 0.04 -0.04 1.46 1.42 1k9mR1 LYS 38 HG3 -0.06 -0.05 0.02 -0.04 1.46 1.34 1k9mR1 LYS 38 HD2 -0.08 0.05 -0.09 -0.04 1.69 1.53 1k9mR1 LYS 38 HD3 -0.08 0.08 -0.15 -0.04 1.68 1.49 1k9mR1 LYS 38 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.88 1k9mR1 LYS 38 HE3 -0.04 -0.05 -0.02 -0.04 2.99 2.85 1k9mR1 VAL 39 H -0.21 0.64 0.27 -0.55 8.24 8.39 1k9mR1 VAL 39 HA -0.27 0.28 1.03 -0.75 4.13 4.41 1k9mR1 VAL 39 HB -0.43 0.01 -0.08 -0.04 2.12 1.58 1k9mR1 VAL 39 HG13 -0.65 -0.01 -0.41 -0.04 0.97 -0.14 1k9mR1 VAL 39 HG23 -0.30 -0.00 -0.16 -0.04 0.95 0.44 1k9mR1 HIS 40 H -0.14 0.50 0.22 -0.55 8.41 8.45 1k9mR1 HIS 40 HA -0.05 0.16 0.79 -0.75 4.63 4.78 1k9mR1 HIS 40 HB2 0.00 -0.04 0.03 -0.04 3.26 3.22 1k9mR1 HIS 40 HB3 0.01 0.08 -0.07 -0.04 3.20 3.17 1k9mR1 HIS 40 HD2 0.01 0.06 -0.24 -0.04 6.97 6.76 1k9mR1 HIS 40 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.66 1k9mR1 LEU 41 H 0.03 0.73 0.29 -0.55 8.37 8.88 1k9mR1 LEU 41 HA 0.10 0.30 0.82 -0.75 4.35 4.81 1k9mR1 LEU 41 HB2 -0.18 0.04 0.15 -0.04 1.64 1.60 1k9mR1 LEU 41 HB3 -0.51 -0.06 -0.16 -0.04 1.64 0.86 1k9mR1 LEU 41 HG -0.29 0.06 -0.17 -0.04 1.64 1.20 1k9mR1 LEU 41 HD13 -0.18 -0.03 -0.27 -0.04 0.93 0.41 1k9mR1 LEU 41 HD23 -0.84 -0.02 -0.18 -0.04 0.89 -0.19 1k9mR1 LYS 42 H 0.34 0.71 0.09 -0.55 8.42 9.01 1k9mR1 LYS 42 HA 0.26 -0.04 0.67 -0.75 4.32 4.45 1k9mR1 LYS 42 HB2 0.11 0.00 -0.21 -0.04 1.87 1.74 1k9mR1 LYS 42 HB3 0.13 0.02 -0.11 -0.04 1.79 1.79 1k9mR1 LYS 42 HG2 0.07 -0.07 -0.08 -0.04 1.46 1.33 1k9mR1 LYS 42 HG3 0.09 0.20 -0.33 -0.04 1.46 1.38 1k9mR1 LYS 42 HD2 0.11 -0.10 0.14 -0.04 1.69 1.80 1k9mR1 LYS 42 HD3 0.06 -0.07 0.02 -0.04 1.68 1.65 1k9mR1 LYS 42 HE2 0.04 -0.08 0.06 -0.04 2.99 2.96 1k9mR1 LYS 42 HE3 0.04 -0.05 0.01 -0.04 2.99 2.95 1k9mR1 ILE 43 H 0.04 0.05 0.07 -0.55 8.25 7.87 1k9mR1 ILE 43 HA -0.04 0.04 0.44 -0.75 4.18 3.88 1k9mR1 ILE 43 HB -0.16 0.04 0.03 -0.04 1.89 1.75 1k9mR1 ILE 43 HG12 -1.23 -0.03 -0.00 -0.04 1.49 0.20 1k9mR1 ILE 43 HG13 -0.75 -0.09 -0.00 -0.04 1.21 0.32 1k9mR1 ILE 43 HG23 -0.25 -0.00 -0.29 -0.04 0.93 0.35 1k9mR1 ILE 43 HD13 -0.52 0.04 -0.02 -0.04 0.88 0.34 1k9mR1 ASP 44 H 0.62 0.17 0.12 -0.55 8.40 8.77 1k9mR1 ASP 44 HA 0.07 0.18 0.70 -0.75 4.63 4.83 1k9mR1 ASP 44 HB2 0.03 0.27 0.12 -0.04 2.71 3.09 1k9mR1 ASP 44 HB3 0.03 -0.10 0.15 -0.04 2.70 2.73 1k9mR1 PRO 45 HA -0.00 0.11 0.28 -0.51 4.44 4.32 1k9mR1 PRO 45 HB2 0.01 -0.06 -0.14 -0.04 2.28 2.04 1k9mR1 PRO 45 HB3 -0.00 0.16 -0.30 -0.04 2.02 1.84 1k9mR1 PRO 45 HG2 0.01 0.04 -0.38 -0.04 2.03 1.66 1k9mR1 PRO 45 HG3 0.00 0.11 -0.25 -0.04 2.03 1.85 1k9mR1 PRO 45 HD2 0.03 0.03 0.14 -0.04 3.68 3.83 1k9mR1 PRO 45 HD3 0.03 0.48 0.21 -0.04 3.65 4.34 1k9mR1 SER 46 H 0.02 0.11 -0.33 -0.55 8.46 7.72 1k9mR1 SER 46 HA 0.01 0.05 0.34 -0.75 4.49 4.14 1k9mR1 SER 46 HB2 0.01 -0.02 -0.06 -0.04 3.95 3.83 1k9mR1 SER 46 HB3 0.01 -0.11 -0.12 -0.04 3.93 3.67 1k9mR1 VAL 47 H 0.05 0.31 -0.42 -0.55 8.24 7.64 1k9mR1 VAL 47 HA 0.02 0.12 0.87 -0.75 4.13 4.39 1k9mR1 VAL 47 HB -0.03 0.06 0.13 -0.04 2.12 2.24 1k9mR1 VAL 47 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.73 1k9mR1 VAL 47 HG23 -0.05 -0.02 -0.08 -0.04 0.95 0.76 1k9mR1 PRO 48 HA 0.02 0.10 0.33 -0.51 4.44 4.38 1k9mR1 PRO 48 HB2 0.02 -0.08 0.08 -0.04 2.28 2.26 1k9mR1 PRO 48 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 1k9mR1 PRO 48 HG2 0.01 -0.02 0.10 -0.04 2.03 2.08 1k9mR1 PRO 48 HG3 0.01 0.09 0.06 -0.04 2.03 2.15 1k9mR1 PRO 48 HD2 0.02 -0.02 0.20 -0.04 3.68 3.84 1k9mR1 PRO 48 HD3 0.02 0.53 0.38 -0.04 3.65 4.53 1k9mR1 ASN 49 H 0.05 0.05 -0.06 -0.55 8.53 8.02 1k9mR1 ASN 49 HA 0.05 0.13 0.65 -0.75 4.76 4.84 1k9mR1 ASN 49 HB2 0.05 0.03 0.01 -0.04 2.88 2.93 1k9mR1 ASN 49 HB3 0.05 -0.12 0.17 -0.04 2.79 2.85 1k9mR1 ASN 49 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 1k9mR1 ASN 49 HD22 0.03 0.02 0.02 -0.04 7.74 7.77 1k9mR1 GLY 50 H 0.08 0.11 0.15 -0.55 8.43 8.22 1k9mR1 GLY 50 HA2 0.12 0.02 0.34 -0.51 4.01 3.98 1k9mR1 GLY 50 HA3 0.19 -0.04 0.39 -0.51 4.01 4.05 1k9mR1 ARG 51 H 0.00 0.01 -0.34 -0.55 8.46 7.58 1k9mR1 ARG 51 HA -0.53 0.11 0.48 -0.75 4.34 3.65 1k9mR1 ARG 51 HB2 -0.14 -0.07 0.03 -0.04 1.90 1.68 1k9mR1 ARG 51 HB3 -0.36 0.04 0.08 -0.04 1.80 1.51 1k9mR1 ARG 51 HG2 -0.79 -0.05 -0.06 -0.04 1.67 0.74 1k9mR1 ARG 51 HG3 -0.09 0.22 -0.16 -0.04 1.67 1.59 1k9mR1 ARG 51 HD2 -0.13 -0.06 0.04 -0.04 3.22 3.03 1k9mR1 ARG 51 HD3 -0.27 -0.09 -0.01 -0.04 3.22 2.80 1k9mR1 PHE 52 H -0.81 0.19 0.13 -0.55 8.34 7.29 1k9mR1 PHE 52 HA 0.08 0.19 0.77 -0.75 4.62 4.90 1k9mR1 PHE 52 HB2 0.24 -0.10 0.03 -0.04 3.15 3.28 1k9mR1 PHE 52 HB3 0.08 0.14 -0.16 -0.04 3.06 3.08 1k9mR1 PHE 52 HD2 0.12 0.09 -0.40 -0.04 7.28 7.05 1k9mR1 PHE 52 HE2 0.08 0.07 -0.26 -0.04 7.38 7.23 1k9mR1 PHE 52 HZ 0.05 -0.05 -0.45 -0.04 7.32 6.83 1k9mR1 HIS 53 H 0.54 0.12 0.09 -0.55 8.41 8.62 1k9mR1 HIS 53 HA 0.00 0.17 0.46 -0.75 4.63 4.51 1k9mR1 HIS 53 HB2 0.09 0.04 0.13 -0.04 3.26 3.48 1k9mR1 HIS 53 HB3 -0.17 -0.03 0.16 -0.04 3.20 3.11 1k9mR1 HIS 53 HD2 -0.02 0.00 0.02 -0.04 6.97 6.93 1k9mR1 HIS 53 HE1 -0.13 0.11 -0.02 -0.04 7.75 7.67 1k9mR1 PRO 54 HA 0.04 0.02 0.32 -0.51 4.44 4.31 1k9mR1 PRO 54 HB2 -0.09 0.13 -0.00 -0.04 2.28 2.28 1k9mR1 PRO 54 HB3 -0.06 0.03 0.06 -0.04 2.02 2.01 1k9mR1 PRO 54 HG2 -0.18 0.02 -0.05 -0.04 2.03 1.77 1k9mR1 PRO 54 HG3 -0.16 0.07 0.08 -0.04 2.03 1.98 1k9mR1 PRO 54 HD2 -0.61 0.10 0.14 -0.04 3.68 3.26 1k9mR1 PRO 54 HD3 -0.23 0.19 0.26 -0.04 3.65 3.83 1k9mR1 ARG 55 H 0.37 0.01 -0.72 -0.55 8.46 7.57 1k9mR1 ARG 55 HA -0.04 0.12 0.43 -0.75 4.34 4.10 1k9mR1 ARG 55 HB2 -0.72 -0.06 0.01 -0.04 1.90 1.09 1k9mR1 ARG 55 HB3 -0.48 -0.00 -0.03 -0.04 1.80 1.25 1k9mR1 ARG 55 HG2 -0.08 0.04 0.03 -0.04 1.67 1.62 1k9mR1 ARG 55 HG3 0.06 0.02 -0.02 -0.04 1.67 1.69 1k9mR1 ARG 55 HD2 -0.49 -0.03 -0.02 -0.04 3.22 2.64 1k9mR1 ARG 55 HD3 -0.19 -0.01 -0.02 -0.04 3.22 2.96 1k9mR1 PHE 56 H 0.02 0.62 -0.16 -0.55 8.34 8.27 1k9mR1 PHE 56 HA -0.01 0.16 0.63 -0.75 4.62 4.65 1k9mR1 PHE 56 HB2 -0.13 0.02 -0.09 -0.04 3.15 2.91 1k9mR1 PHE 56 HB3 -0.25 -0.06 -0.00 -0.04 3.06 2.70 1k9mR1 PHE 56 HD2 0.04 0.01 -0.10 -0.04 7.28 7.19 1k9mR1 PHE 56 HE2 -0.02 -0.03 -0.06 -0.04 7.38 7.23 1k9mR1 PHE 56 HZ -0.09 0.00 -0.07 -0.04 7.32 7.12 1k9mR1 ASP 57 H 0.30 0.24 -0.34 -0.55 8.40 8.05 1k9mR1 ASP 57 HA 0.38 -0.00 0.29 -0.75 4.63 4.54 1k9mR1 ASP 57 HB2 0.16 0.28 0.17 -0.04 2.71 3.28 1k9mR1 ASP 57 HB3 0.11 0.01 0.02 -0.04 2.70 2.80 1k9mR1 GLY 58 H 0.12 0.73 0.40 -0.55 8.43 9.14 1k9mR1 GLY 58 HA2 0.05 -0.05 0.39 -0.51 4.01 3.90 1k9mR1 GLY 58 HA3 0.05 0.12 0.76 -0.51 4.01 4.43 1k9mR1 GLN 59 H 0.04 0.55 0.01 -0.55 8.47 8.53 1k9mR1 GLN 59 HA 0.01 0.05 0.52 -0.75 4.36 4.19 1k9mR1 GLN 59 HB2 -0.09 0.09 0.12 -0.04 2.15 2.23 1k9mR1 GLN 59 HB3 -0.10 -0.10 -0.05 -0.04 2.02 1.73 1k9mR1 GLN 59 HG2 0.09 0.15 -0.01 -0.04 2.40 2.59 1k9mR1 GLN 59 HG3 0.02 -0.11 -0.01 -0.04 2.39 2.24 1k9mR1 GLN 59 HE21 0.03 0.02 0.05 -0.04 6.97 7.02 1k9mR1 GLN 59 HE22 0.08 0.07 -0.02 -0.04 7.69 7.78 1k9mR1 THR 60 H -0.02 0.19 0.13 -0.55 8.28 8.03 1k9mR1 THR 60 HA -0.04 0.25 0.98 -0.75 4.39 4.83 1k9mR1 THR 60 HB 0.02 -0.03 0.19 -0.04 4.32 4.45 1k9mR1 THR 60 HG23 -0.17 -0.01 -0.19 -0.04 1.22 0.80 1k9mR1 GLY 61 H -0.14 0.32 0.11 -0.55 8.43 8.18 1k9mR1 GLY 61 HA2 -0.10 0.19 0.93 -0.51 4.01 4.52 1k9mR1 GLY 61 HA3 -0.13 0.01 0.25 -0.51 4.01 3.62 1k9mR1 THR 62 H -0.09 0.47 0.28 -0.55 8.28 8.38 1k9mR1 THR 62 HA -0.09 0.36 1.06 -0.75 4.39 4.96 1k9mR1 THR 62 HB -0.05 -0.07 0.20 -0.04 4.32 4.36 1k9mR1 THR 62 HG23 -0.04 0.07 -0.14 -0.04 1.22 1.07 1k9mR1 VAL 63 H -0.11 0.56 0.20 -0.55 8.24 8.34 1k9mR1 VAL 63 HA -0.05 0.09 0.42 -0.75 4.13 3.84 1k9mR1 VAL 63 HB -0.02 0.03 0.11 -0.04 2.12 2.20 1k9mR1 VAL 63 HG13 0.16 -0.04 -0.28 -0.04 0.97 0.77 1k9mR1 VAL 63 HG23 -0.30 0.02 -0.10 -0.04 0.95 0.52 1k9mR1 GLU 64 H 0.03 0.72 0.29 -0.55 8.60 9.09 1k9mR1 GLU 64 HA 0.02 -0.02 0.78 -0.75 4.29 4.32 1k9mR1 GLU 64 HB2 -0.01 0.02 0.18 -0.04 2.09 2.24 1k9mR1 GLU 64 HB3 -0.00 -0.06 0.16 -0.04 1.99 2.05 1k9mR1 GLU 64 HG2 -0.02 0.22 -0.65 -0.04 2.34 1.84 1k9mR1 GLU 64 HG3 -0.02 -0.07 -0.01 -0.04 2.34 2.19 1k9mR1 GLY 65 H 0.07 0.02 0.04 -0.55 8.43 8.02 1k9mR1 GLY 65 HA2 0.04 -0.01 0.39 -0.51 4.01 3.92 1k9mR1 GLY 65 HA3 0.02 0.19 0.70 -0.51 4.01 4.42 1k9mR1 LYS 66 H -0.01 0.21 0.23 -0.55 8.42 8.29 1k9mR1 LYS 66 HA -0.01 0.03 0.79 -0.75 4.32 4.37 1k9mR1 LYS 66 HB2 -0.25 0.36 -0.08 -0.04 1.87 1.85 1k9mR1 LYS 66 HB3 -0.29 -0.05 -0.11 -0.04 1.79 1.29 1k9mR1 LYS 66 HG2 -0.08 -0.13 -0.07 -0.04 1.46 1.14 1k9mR1 LYS 66 HG3 -0.09 -0.04 -0.06 -0.04 1.46 1.23 1k9mR1 LYS 66 HD2 -0.13 -0.08 -0.04 -0.04 1.69 1.40 1k9mR1 LYS 66 HD3 -0.20 0.25 -0.08 -0.04 1.68 1.60 1k9mR1 LYS 66 HE2 -1.11 0.05 -0.18 -0.04 2.99 1.70 1k9mR1 LYS 66 HE3 -0.36 -0.06 -0.05 -0.04 2.99 2.48 1k9mR1 GLN 67 H -0.05 0.99 0.05 -0.55 8.47 8.91 1k9mR1 GLN 67 HA -0.02 0.07 0.78 -0.75 4.36 4.43 1k9mR1 GLN 67 HB2 0.00 0.01 -0.22 -0.04 2.15 1.89 1k9mR1 GLN 67 HB3 0.00 -0.03 0.03 -0.04 2.02 1.98 1k9mR1 GLN 67 HG2 0.00 -0.05 -0.11 -0.04 2.40 2.21 1k9mR1 GLN 67 HG3 -0.00 0.01 0.01 -0.04 2.39 2.36 1k9mR1 GLN 67 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 1k9mR1 GLN 67 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 1k9mR1 GLY 68 H -0.03 0.14 0.07 -0.55 8.43 8.06 1k9mR1 GLY 68 HA2 -0.02 0.04 0.33 -0.51 4.01 3.84 1k9mR1 GLY 68 HA3 -0.02 0.04 0.63 -0.51 4.01 4.15 1k9mR1 ASP 69 H -0.02 0.09 0.19 -0.55 8.40 8.11 1k9mR1 ASP 69 HA -0.10 0.16 0.57 -0.75 4.63 4.50 1k9mR1 ASP 69 HB2 -0.00 -0.04 0.10 -0.04 2.71 2.72 1k9mR1 ASP 69 HB3 -0.01 0.06 0.10 -0.04 2.70 2.81 1k9mR1 ALA 70 H -0.03 0.14 -0.12 -0.55 8.40 7.84 1k9mR1 ALA 70 HA 0.07 0.01 0.34 -0.75 4.34 4.01 1k9mR1 ALA 70 HB3 0.05 0.04 -0.02 -0.04 1.41 1.44 1k9mR1 TYR 71 H 0.25 0.51 0.12 -0.55 8.29 8.62 1k9mR1 TYR 71 HA 0.03 0.08 0.81 -0.75 4.56 4.73 1k9mR1 TYR 71 HB2 0.01 0.24 0.09 -0.04 3.06 3.36 1k9mR1 TYR 71 HB3 -0.01 -0.03 -0.06 -0.04 2.98 2.84 1k9mR1 TYR 71 HD2 0.09 -0.01 -0.02 -0.04 7.15 7.16 1k9mR1 TYR 71 HE2 0.19 0.19 0.03 -0.04 6.85 7.22 1k9mR1 LYS 72 H 0.14 0.63 0.22 -0.55 8.42 8.85 1k9mR1 LYS 72 HA 0.03 0.21 0.78 -0.75 4.32 4.60 1k9mR1 LYS 72 HB2 0.03 0.16 -0.16 -0.04 1.87 1.87 1k9mR1 LYS 72 HB3 0.01 -0.02 -0.13 -0.04 1.79 1.60 1k9mR1 LYS 72 HG2 0.02 0.01 -0.25 -0.04 1.46 1.20 1k9mR1 LYS 72 HG3 0.02 -0.10 -0.45 -0.04 1.46 0.88 1k9mR1 LYS 72 HD2 0.00 -0.00 -0.14 -0.04 1.69 1.51 1k9mR1 LYS 72 HD3 0.01 -0.04 -0.18 -0.04 1.68 1.42 1k9mR1 LYS 72 HE2 0.00 0.06 -0.32 -0.04 2.99 2.69 1k9mR1 LYS 72 HE3 0.01 0.13 -0.11 -0.04 2.99 2.97 1k9mR1 VAL 73 H -0.03 0.78 0.21 -0.55 8.24 8.65 1k9mR1 VAL 73 HA -0.06 0.21 0.86 -0.75 4.13 4.38 1k9mR1 VAL 73 HB -0.13 -0.02 -0.03 -0.04 2.12 1.90 1k9mR1 VAL 73 HG13 -0.15 0.01 -0.40 -0.04 0.97 0.39 1k9mR1 VAL 73 HG23 -0.11 0.01 -0.30 -0.04 0.95 0.52 1k9mR1 ASP 74 H -0.07 0.53 0.21 -0.55 8.40 8.52 1k9mR1 ASP 74 HA -0.10 0.25 1.02 -0.75 4.63 5.05 1k9mR1 ASP 74 HB2 -0.06 -0.00 0.22 -0.04 2.71 2.83 1k9mR1 ASP 74 HB3 -0.06 0.03 0.05 -0.04 2.70 2.68 1k9mR1 ILE 75 H -0.16 0.76 0.43 -0.55 8.25 8.74 1k9mR1 ILE 75 HA -0.12 0.19 0.83 -0.75 4.18 4.33 1k9mR1 ILE 75 HB -0.17 -0.03 0.02 -0.04 1.89 1.67 1k9mR1 ILE 75 HG12 -0.38 0.03 -0.16 -0.04 1.49 0.95 1k9mR1 ILE 75 HG13 -0.28 -0.06 -0.25 -0.04 1.21 0.59 1k9mR1 ILE 75 HG23 -0.22 0.00 -0.32 -0.04 0.93 0.35 1k9mR1 ILE 75 HD13 -0.67 0.00 -0.19 -0.04 0.88 -0.02 1k9mR1 VAL 76 H -0.08 0.24 0.07 -0.55 8.24 7.91 1k9mR1 VAL 76 HA -0.06 0.22 0.98 -0.75 4.13 4.51 1k9mR1 VAL 76 HB -0.04 -0.03 0.08 -0.04 2.12 2.09 1k9mR1 VAL 76 HG13 -0.02 0.01 -0.49 -0.04 0.97 0.42 1k9mR1 VAL 76 HG23 -0.04 -0.02 -0.23 -0.04 0.95 0.62 1k9mR1 ASP 77 H -0.05 0.47 0.06 -0.55 8.40 8.33 1k9mR1 ASP 77 HA 0.04 0.09 0.59 -0.75 4.63 4.60 1k9mR1 ASP 77 HB2 0.03 -0.02 -0.03 -0.04 2.71 2.65 1k9mR1 ASP 77 HB3 0.03 -0.04 0.11 -0.04 2.70 2.76 1k9mR1 GLY 78 H 0.02 0.25 0.16 -0.55 8.43 8.31 1k9mR1 GLY 78 HA2 0.01 0.05 0.37 -0.51 4.01 3.93 1k9mR1 GLY 78 HA3 0.01 0.00 0.54 -0.51 4.01 4.05 1k9mR1 GLY 79 H 0.00 0.14 0.26 -0.55 8.43 8.29 1k9mR1 GLY 79 HA2 -0.01 0.22 0.80 -0.51 4.01 4.51 1k9mR1 GLY 79 HA3 -0.00 -0.03 0.29 -0.51 4.01 3.75 1k9mR1 LYS 80 H -0.00 0.69 0.02 -0.55 8.42 8.57 1k9mR1 LYS 80 HA -0.01 0.16 0.94 -0.75 4.32 4.65 1k9mR1 LYS 80 HB2 -0.00 -0.05 0.06 -0.04 1.87 1.84 1k9mR1 LYS 80 HB3 -0.00 0.01 0.08 -0.04 1.79 1.83 1k9mR1 LYS 80 HG2 -0.02 0.22 -0.08 -0.04 1.46 1.54 1k9mR1 LYS 80 HG3 -0.01 -0.03 0.11 -0.04 1.46 1.48 1k9mR1 LYS 80 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1k9mR1 LYS 80 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1k9mR1 LYS 80 HE2 -0.01 0.08 0.03 -0.04 2.99 3.06 1k9mR1 LYS 80 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.96 1k9mR1 GLU 81 H -0.02 0.14 0.19 -0.55 8.60 8.36 1k9mR1 GLU 81 HA -0.05 0.19 0.75 -0.75 4.29 4.42 1k9mR1 GLU 81 HB2 -0.03 -0.02 0.16 -0.04 2.09 2.16 1k9mR1 GLU 81 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.94 1k9mR1 GLU 81 HG2 -0.04 0.03 -0.01 -0.04 2.34 2.28 1k9mR1 GLU 81 HG3 -0.04 0.03 -0.00 -0.04 2.34 2.29 1k9mR1 LYS 82 H -0.10 0.77 0.36 -0.55 8.42 8.89 1k9mR1 LYS 82 HA -0.07 0.14 0.79 -0.75 4.32 4.42 1k9mR1 LYS 82 HB2 -0.25 -0.05 -0.12 -0.04 1.87 1.41 1k9mR1 LYS 82 HB3 -0.19 0.03 -0.06 -0.04 1.79 1.53 1k9mR1 LYS 82 HG2 -0.04 0.09 -0.09 -0.04 1.46 1.38 1k9mR1 LYS 82 HG3 -0.06 -0.06 -0.67 -0.04 1.46 0.62 1k9mR1 LYS 82 HD2 -0.07 -0.03 -0.13 -0.04 1.69 1.42 1k9mR1 LYS 82 HD3 0.02 0.01 -0.07 -0.04 1.68 1.59 1k9mR1 LYS 82 HE2 0.03 0.02 -0.06 -0.04 2.99 2.94 1k9mR1 LYS 82 HE3 0.03 -0.01 -0.08 -0.04 2.99 2.89 1k9mR1 THR 83 H -0.08 0.19 0.14 -0.55 8.28 7.98 1k9mR1 THR 83 HA -0.10 0.27 0.96 -0.75 4.39 4.77 1k9mR1 THR 83 HB -0.03 -0.04 0.09 -0.04 4.32 4.30 1k9mR1 THR 83 HG23 -0.02 -0.00 -0.31 -0.04 1.22 0.84 1k9mR1 ILE 84 H -0.12 0.94 0.30 -0.55 8.25 8.83 1k9mR1 ILE 84 HA -0.05 0.15 1.02 -0.75 4.18 4.55 1k9mR1 ILE 84 HB -0.19 0.00 0.02 -0.04 1.89 1.68 1k9mR1 ILE 84 HG12 -0.39 0.01 -0.25 -0.04 1.49 0.82 1k9mR1 ILE 84 HG13 -0.35 -0.02 -0.38 -0.04 1.21 0.42 1k9mR1 ILE 84 HG23 -0.04 0.00 -0.24 -0.04 0.93 0.61 1k9mR1 ILE 84 HD13 -0.76 -0.01 -0.16 -0.04 0.88 -0.08 1k9mR1 ILE 85 H 0.06 0.15 0.14 -0.55 8.25 8.05 1k9mR1 ILE 85 HA 0.06 0.28 0.72 -0.75 4.18 4.49 1k9mR1 ILE 85 HB 0.08 -0.01 0.18 -0.04 1.89 2.10 1k9mR1 ILE 85 HG12 0.04 -0.02 -0.00 -0.04 1.49 1.46 1k9mR1 ILE 85 HG13 0.04 -0.02 -0.01 -0.04 1.21 1.18 1k9mR1 ILE 85 HG23 0.06 -0.01 -0.14 -0.04 0.93 0.80 1k9mR1 ILE 85 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 1k9mR1 VAL 86 H 0.13 0.67 0.23 -0.55 8.24 8.72 1k9mR1 VAL 86 HA 0.21 0.23 0.74 -0.75 4.13 4.55 1k9mR1 VAL 86 HB 0.34 -0.02 -0.37 -0.04 2.12 2.04 1k9mR1 VAL 86 HG13 0.04 -0.00 -0.24 -0.04 0.97 0.73 1k9mR1 VAL 86 HG23 0.37 0.09 -0.25 -0.04 0.95 1.12 1k9mR1 THR 87 H 0.26 0.46 0.25 -0.55 8.28 8.70 1k9mR1 THR 87 HA 0.25 0.09 0.65 -0.75 4.39 4.62 1k9mR1 THR 87 HB 0.12 0.01 0.12 -0.04 4.32 4.53 1k9mR1 THR 87 HG23 0.12 -0.01 0.02 -0.04 1.22 1.31 1k9mR1 ALA 88 H 0.28 0.23 0.16 -0.55 8.40 8.52 1k9mR1 ALA 88 HA 0.25 0.02 0.29 -0.75 4.34 4.15 1k9mR1 ALA 88 HB3 0.29 0.07 -0.04 -0.04 1.41 1.69 1k9mR1 ALA 89 H 0.02 -0.01 -0.25 -0.55 8.40 7.61 1k9mR1 ALA 89 HA -0.05 0.07 0.17 -0.75 4.34 3.78 1k9mR1 ALA 89 HB3 -0.27 -0.01 0.02 -0.04 1.41 1.11 1k9mR1 HIS 90 H 0.03 0.42 -0.57 -0.55 8.41 7.75 1k9mR1 HIS 90 HA 0.09 0.28 0.88 -0.75 4.63 5.12 1k9mR1 HIS 90 HB2 0.20 0.05 -0.04 -0.04 3.26 3.43 1k9mR1 HIS 90 HB3 0.17 -0.13 -0.05 -0.04 3.20 3.14 1k9mR1 HIS 90 HD2 0.05 0.11 -0.14 -0.04 6.97 6.95 1k9mR1 HIS 90 HE1 -0.05 0.36 0.10 -0.04 7.75 8.12 1k9mR1 LEU 91 H 0.11 0.68 -0.06 -0.55 8.37 8.54 1k9mR1 LEU 91 HA 0.04 0.33 0.95 -0.75 4.35 4.92 1k9mR1 LEU 91 HB2 -0.16 0.01 -0.08 -0.04 1.64 1.37 1k9mR1 LEU 91 HB3 -0.45 -0.10 -0.09 -0.04 1.64 0.96 1k9mR1 LEU 91 HG 0.05 0.10 -0.52 -0.04 1.64 1.24 1k9mR1 LEU 91 HD13 -0.40 -0.03 -0.27 -0.04 0.93 0.19 1k9mR1 LEU 91 HD23 -0.05 0.04 -0.25 -0.04 0.89 0.59 1k9mR1 ARG 92 H -0.03 0.30 0.23 -0.55 8.46 8.41 1k9mR1 ARG 92 HA 0.19 0.13 0.72 -0.75 4.34 4.62 1k9mR1 ARG 92 HB2 0.20 -0.08 -0.03 -0.04 1.90 1.95 1k9mR1 ARG 92 HB3 0.15 0.01 0.03 -0.04 1.80 1.94 1k9mR1 ARG 92 HG2 0.11 0.01 -0.69 -0.04 1.67 1.07 1k9mR1 ARG 92 HG3 0.10 -0.04 -0.16 -0.04 1.67 1.53 1k9mR1 ARG 92 HD2 0.11 0.11 0.13 -0.04 3.22 3.53 1k9mR1 ARG 92 HD3 0.08 0.04 -0.09 -0.04 3.22 3.21 1k9mR1 ARG 93 H 0.18 0.12 0.12 -0.55 8.46 8.34 1k9mR1 ARG 93 HA 0.07 0.17 0.66 -0.75 4.34 4.49 1k9mR1 ARG 93 HB2 0.10 -0.04 0.13 -0.04 1.90 2.04 1k9mR1 ARG 93 HB3 0.06 0.11 -0.00 -0.04 1.80 1.93 1k9mR1 ARG 93 HG2 0.33 0.02 0.03 -0.04 1.67 2.02 1k9mR1 ARG 93 HG3 0.19 -0.02 0.02 -0.04 1.67 1.82 1k9mR1 ARG 93 HD2 0.02 -0.02 0.02 -0.04 3.22 3.21 1k9mR1 ARG 93 HD3 0.05 0.02 0.05 -0.04 3.22 3.30 1k9mR1 GLN 94 H -0.14 0.56 0.28 -0.55 8.47 8.63 1k9mR1 GLN 94 HA -0.08 0.06 0.47 -0.75 4.36 4.06 1k9mR1 GLN 94 HB2 -0.56 -0.00 -0.10 -0.04 2.15 1.44 1k9mR1 GLN 94 HB3 -0.16 -0.01 0.07 -0.04 2.02 1.88 1k9mR1 GLN 94 HG2 -0.01 -0.00 -0.21 -0.04 2.40 2.13 1k9mR1 GLN 94 HG3 0.06 -0.03 0.03 -0.04 2.39 2.41 1k9mR1 GLN 94 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 1k9mR1 GLN 94 HE22 0.17 -0.00 -0.02 -0.04 7.69 7.80 1k9mR1 GLU 95 H 0.15 0.15 0.06 -0.55 8.60 8.41 1k9mR1 GLU 95 HA 0.06 0.03 0.19 -0.75 4.29 3.81 1k9mR1 GLU 95 HB2 0.01 0.05 -0.48 -0.04 2.09 1.63 1k9mR1 GLU 95 HB3 0.02 0.03 0.15 -0.04 1.99 2.14 1k9mR1 GLU 95 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 1k9mR1 GLU 95 HG3 0.02 -0.01 0.03 -0.04 2.34 2.35