============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 20 1.000 -2.614 0.722 -3.821 -99.200 -91.000 TRP 32 1.040 -4.286 -6.704 0.624 -99.200 -91.000 TRP6 32 1.020 -4.933 -7.322 -1.547 -99.200 -91.000 HIS 43 0.900 4.542 3.457 13.524 -99.200 -91.000 PHE 45 1.000 -1.842 8.639 4.915 -99.200 -91.000 HIS 46 0.900 -0.166 6.198 1.784 -99.200 -91.000 HIS 48 0.900 9.398 8.952 0.621 -99.200 -91.000 HIS 63 0.900 14.368 18.363 -1.535 -99.200 -91.000 PHE 64 1.000 5.508 15.366 2.583 -99.200 -91.000 HIS 71 0.900 0.849 15.232 8.631 -99.200 -91.000 HIS 80 0.900 -6.909 16.289 0.288 -99.200 -91.000 HIS 110 0.900 -7.860 11.618 -11.911 -99.200 -91.000 HIS 120 0.900 7.660 9.406 7.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rk7A11 ALA 1 HA 0.02 -0.12 0.20 -0.75 4.34 3.69 1rk7A11 ALA 1 HB3 0.03 -0.06 0.30 -0.04 1.41 1.65 1rk7A11 THR 2 H 0.03 0.06 0.19 -0.55 8.28 8.00 1rk7A11 THR 2 HA 0.03 0.15 0.66 -0.75 4.39 4.47 1rk7A11 THR 2 HB 0.02 0.05 0.12 -0.04 4.32 4.47 1rk7A11 THR 2 HG23 0.02 0.02 -0.14 -0.04 1.22 1.08 1rk7A11 LYS 3 H 0.04 0.23 0.14 -0.55 8.42 8.27 1rk7A11 LYS 3 HA 0.06 0.31 1.09 -0.75 4.32 5.03 1rk7A11 LYS 3 HB2 0.09 -0.11 0.08 -0.04 1.87 1.89 1rk7A11 LYS 3 HB3 0.06 0.08 0.09 -0.04 1.79 1.97 1rk7A11 LYS 3 HG2 0.02 0.04 -0.51 -0.04 1.46 0.97 1rk7A11 LYS 3 HG3 0.15 -0.04 -0.11 -0.04 1.46 1.42 1rk7A11 LYS 3 HD2 0.03 -0.02 -0.31 -0.04 1.69 1.34 1rk7A11 LYS 3 HD3 -0.05 0.15 -0.36 -0.04 1.68 1.38 1rk7A11 LYS 3 HE2 0.21 -0.02 -0.09 -0.04 2.99 3.05 1rk7A11 LYS 3 HE3 0.11 0.02 -0.08 -0.04 2.99 3.00 1rk7A11 ALA 4 H 0.06 0.87 0.32 -0.55 8.40 9.11 1rk7A11 ALA 4 HA -0.02 0.21 0.87 -0.75 4.34 4.64 1rk7A11 ALA 4 HB3 -0.04 -0.02 -0.14 -0.04 1.41 1.17 1rk7A11 VAL 5 H -0.08 0.70 0.32 -0.55 8.24 8.63 1rk7A11 VAL 5 HA -0.14 0.15 1.04 -0.75 4.13 4.43 1rk7A11 VAL 5 HB -0.06 0.05 0.03 -0.04 2.12 2.09 1rk7A11 VAL 5 HG13 -0.08 -0.01 -0.03 -0.04 0.97 0.81 1rk7A11 VAL 5 HG23 -0.05 -0.04 -0.31 -0.04 0.95 0.51 1rk7A11 ALA 6 H -0.12 0.28 0.12 -0.55 8.40 8.13 1rk7A11 ALA 6 HA -0.10 0.20 0.55 -0.75 4.34 4.24 1rk7A11 ALA 6 HB3 -0.16 -0.03 -0.43 -0.04 1.41 0.75 1rk7A11 VAL 7 H -0.06 0.21 0.02 -0.55 8.24 7.86 1rk7A11 VAL 7 HA -0.05 0.07 0.79 -0.75 4.13 4.20 1rk7A11 VAL 7 HB -0.04 -0.02 0.18 -0.04 2.12 2.20 1rk7A11 VAL 7 HG13 -0.02 0.05 -0.01 -0.04 0.97 0.94 1rk7A11 VAL 7 HG23 -0.03 -0.02 -0.00 -0.04 0.95 0.85 1rk7A11 LEU 8 H -0.04 0.26 0.14 -0.55 8.37 8.18 1rk7A11 LEU 8 HA -0.04 -0.18 0.19 -0.75 4.35 3.56 1rk7A11 LEU 8 HB2 -0.03 0.24 -0.01 -0.04 1.64 1.79 1rk7A11 LEU 8 HB3 -0.04 0.04 -0.16 -0.04 1.64 1.44 1rk7A11 LEU 8 HG -0.04 -0.10 -0.09 -0.04 1.64 1.36 1rk7A11 LEU 8 HD13 -0.05 -0.00 -0.17 -0.04 0.93 0.67 1rk7A11 LEU 8 HD23 -0.05 -0.00 -0.12 -0.04 0.89 0.67 1rk7A11 LYS 9 H -0.03 -0.17 0.05 -0.55 8.42 7.71 1rk7A11 LYS 9 HA -0.02 0.07 0.40 -0.75 4.32 4.01 1rk7A11 LYS 9 HB2 -0.03 0.36 -0.39 -0.04 1.87 1.78 1rk7A11 LYS 9 HB3 -0.02 -0.06 -0.01 -0.04 1.79 1.66 1rk7A11 LYS 9 HG2 -0.02 -0.04 -0.00 -0.04 1.46 1.36 1rk7A11 LYS 9 HG3 -0.02 0.01 0.14 -0.04 1.46 1.54 1rk7A11 LYS 9 HD2 -0.02 0.12 0.04 -0.04 1.69 1.78 1rk7A11 LYS 9 HD3 -0.02 -0.06 0.00 -0.04 1.68 1.56 1rk7A11 LYS 9 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 1rk7A11 LYS 9 HE3 -0.01 0.02 0.02 -0.04 2.99 2.97 1rk7A11 GLY 10 H -0.02 0.22 -0.12 -0.55 8.43 7.96 1rk7A11 GLY 10 HA2 -0.02 0.14 0.31 -0.51 4.01 3.93 1rk7A11 GLY 10 HA3 -0.02 0.01 0.43 -0.51 4.01 3.91 1rk7A11 ASP 11 H -0.03 0.02 -0.29 -0.55 8.40 7.55 1rk7A11 ASP 11 HA -0.02 0.13 0.29 -0.75 4.63 4.28 1rk7A11 ASP 11 HB2 -0.04 -0.08 0.15 -0.04 2.71 2.70 1rk7A11 ASP 11 HB3 -0.03 -0.26 0.15 -0.04 2.70 2.51 1rk7A11 GLY 12 H -0.02 -0.07 -0.26 -0.55 8.43 7.53 1rk7A11 GLY 12 HA2 -0.01 0.08 0.23 -0.51 4.01 3.79 1rk7A11 GLY 12 HA3 -0.01 0.17 0.53 -0.51 4.01 4.18 1rk7A11 PRO 13 HA -0.01 0.19 0.56 -0.51 4.44 4.67 1rk7A11 PRO 13 HB2 -0.02 -0.02 0.04 -0.04 2.28 2.23 1rk7A11 PRO 13 HB3 -0.01 0.10 0.09 -0.04 2.02 2.15 1rk7A11 PRO 13 HG2 -0.03 -0.04 0.06 -0.04 2.03 1.98 1rk7A11 PRO 13 HG3 -0.02 0.13 0.02 -0.04 2.03 2.13 1rk7A11 PRO 13 HD2 -0.02 -0.13 0.06 -0.04 3.68 3.55 1rk7A11 PRO 13 HD3 -0.02 0.26 -0.06 -0.04 3.65 3.79 1rk7A11 VAL 14 H -0.03 0.04 0.01 -0.55 8.24 7.70 1rk7A11 VAL 14 HA -0.04 0.19 0.42 -0.75 4.13 3.96 1rk7A11 VAL 14 HB -0.05 -0.17 0.19 -0.04 2.12 2.05 1rk7A11 VAL 14 HG13 -0.06 -0.03 -0.08 -0.04 0.97 0.76 1rk7A11 VAL 14 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 1rk7A11 GLN 15 H -0.02 0.56 0.39 -0.55 8.47 8.85 1rk7A11 GLN 15 HA -0.03 0.08 0.63 -0.75 4.36 4.30 1rk7A11 GLN 15 HB2 -0.02 0.03 -0.23 -0.04 2.15 1.89 1rk7A11 GLN 15 HB3 -0.01 0.03 0.15 -0.04 2.02 2.14 1rk7A11 GLN 15 HG2 -0.02 0.17 0.08 -0.04 2.40 2.59 1rk7A11 GLN 15 HG3 -0.02 -0.03 0.05 -0.04 2.39 2.35 1rk7A11 GLN 15 HE21 -0.01 0.05 0.15 -0.04 6.97 7.11 1rk7A11 GLN 15 HE22 -0.00 -0.06 0.05 -0.04 7.69 7.64 1rk7A11 GLY 16 H -0.03 -0.11 -0.05 -0.55 8.43 7.70 1rk7A11 GLY 16 HA2 -0.00 0.17 0.52 -0.51 4.01 4.19 1rk7A11 GLY 16 HA3 -0.01 -0.04 0.54 -0.51 4.01 3.99 1rk7A11 ILE 17 H -0.00 0.50 0.32 -0.55 8.25 8.52 1rk7A11 ILE 17 HA -0.05 0.13 0.95 -0.75 4.18 4.46 1rk7A11 ILE 17 HB 0.01 -0.02 0.12 -0.04 1.89 1.97 1rk7A11 ILE 17 HG12 -0.02 -0.03 0.04 -0.04 1.49 1.44 1rk7A11 ILE 17 HG13 -0.01 0.15 -0.73 -0.04 1.21 0.58 1rk7A11 ILE 17 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.69 1rk7A11 ILE 17 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.81 1rk7A11 ILE 18 H -0.09 0.68 0.29 -0.55 8.25 8.58 1rk7A11 ILE 18 HA -0.23 0.17 1.32 -0.75 4.18 4.68 1rk7A11 ILE 18 HB -0.03 -0.10 -0.01 -0.04 1.89 1.70 1rk7A11 ILE 18 HG12 0.04 0.40 -0.03 -0.04 1.49 1.85 1rk7A11 ILE 18 HG13 0.17 -0.11 -0.14 -0.04 1.21 1.09 1rk7A11 ILE 18 HG23 -0.06 0.02 0.08 -0.04 0.93 0.93 1rk7A11 ILE 18 HD13 -0.08 -0.03 -0.43 -0.04 0.88 0.30 1rk7A11 ASN 19 H -0.80 0.59 0.40 -0.55 8.53 8.17 1rk7A11 ASN 19 HA -0.25 0.12 1.12 -0.75 4.76 5.00 1rk7A11 ASN 19 HB2 -1.51 -0.02 -0.03 -0.04 2.88 1.28 1rk7A11 ASN 19 HB3 -0.40 0.09 0.11 -0.04 2.79 2.55 1rk7A11 ASN 19 HD21 -0.15 0.03 -0.09 -0.04 7.03 6.78 1rk7A11 ASN 19 HD22 -0.07 0.00 -0.14 -0.04 7.74 7.49 1rk7A11 PHE 20 H -0.01 0.85 0.16 -0.55 8.34 8.79 1rk7A11 PHE 20 HA -0.12 0.33 0.92 -0.75 4.62 4.99 1rk7A11 PHE 20 HB2 -0.11 -0.07 0.00 -0.04 3.15 2.94 1rk7A11 PHE 20 HB3 -0.05 0.00 -0.02 -0.04 3.06 2.95 1rk7A11 PHE 20 HD2 -0.11 -0.02 -0.53 -0.04 7.28 6.58 1rk7A11 PHE 20 HE2 -0.05 -0.00 -0.15 -0.04 7.38 7.13 1rk7A11 PHE 20 HZ -0.03 -0.02 -0.13 -0.04 7.32 7.10 1rk7A11 GLU 21 H 0.09 0.51 0.08 -0.55 8.60 8.74 1rk7A11 GLU 21 HA 0.11 -0.03 0.71 -0.75 4.29 4.32 1rk7A11 GLU 21 HB2 0.40 0.02 0.06 -0.04 2.09 2.53 1rk7A11 GLU 21 HB3 0.34 0.05 0.18 -0.04 1.99 2.52 1rk7A11 GLU 21 HG2 0.11 -0.03 -0.24 -0.04 2.34 2.13 1rk7A11 GLU 21 HG3 0.13 -0.04 -0.01 -0.04 2.34 2.37 1rk7A11 GLN 22 H 0.07 0.17 -0.35 -0.55 8.47 7.82 1rk7A11 GLN 22 HA 0.05 0.25 0.60 -0.75 4.36 4.50 1rk7A11 GLN 22 HB2 0.07 -0.08 -0.33 -0.04 2.15 1.77 1rk7A11 GLN 22 HB3 0.06 -0.05 0.19 -0.04 2.02 2.18 1rk7A11 GLN 22 HG2 0.03 0.04 -0.47 -0.04 2.40 1.95 1rk7A11 GLN 22 HG3 0.04 -0.14 -0.00 -0.04 2.39 2.26 1rk7A11 GLN 22 HE21 0.03 -0.22 0.14 -0.04 6.97 6.88 1rk7A11 GLN 22 HE22 0.02 0.67 0.22 -0.04 7.69 8.55 1rk7A11 LYS 23 H 0.05 0.12 -0.18 -0.55 8.42 7.86 1rk7A11 LYS 23 HA 0.03 0.59 0.48 -0.75 4.32 4.67 1rk7A11 LYS 23 HB2 0.05 -0.15 0.05 -0.04 1.87 1.78 1rk7A11 LYS 23 HB3 0.03 -0.02 0.21 -0.04 1.79 1.98 1rk7A11 LYS 23 HG2 0.02 0.03 0.10 -0.04 1.46 1.58 1rk7A11 LYS 23 HG3 0.03 0.15 0.22 -0.04 1.46 1.82 1rk7A11 LYS 23 HD2 0.03 -0.05 0.08 -0.04 1.69 1.71 1rk7A11 LYS 23 HD3 0.04 -0.05 0.05 -0.04 1.68 1.68 1rk7A11 LYS 23 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 1rk7A11 LYS 23 HE3 0.02 0.05 0.05 -0.04 2.99 3.06 1rk7A11 GLU 24 H 0.03 0.57 -0.29 -0.55 8.60 8.36 1rk7A11 GLU 24 HA 0.02 0.11 0.63 -0.75 4.29 4.29 1rk7A11 GLU 24 HB2 0.02 0.04 -0.17 -0.04 2.09 1.94 1rk7A11 GLU 24 HB3 0.01 -0.24 -0.02 -0.04 1.99 1.71 1rk7A11 GLU 24 HG2 0.01 0.15 0.23 -0.04 2.34 2.69 1rk7A11 GLU 24 HG3 0.02 -0.00 -0.17 -0.04 2.34 2.14 1rk7A11 SER 25 H 0.01 0.15 0.13 -0.55 8.46 8.21 1rk7A11 SER 25 HA 0.01 0.22 0.56 -0.75 4.49 4.53 1rk7A11 SER 25 HB2 0.01 -0.03 0.06 -0.04 3.95 3.95 1rk7A11 SER 25 HB3 0.01 0.02 0.15 -0.04 3.93 4.06 1rk7A11 ASN 26 H 0.01 -0.09 -0.38 -0.55 8.53 7.52 1rk7A11 ASN 26 HA 0.01 0.22 0.50 -0.75 4.76 4.73 1rk7A11 ASN 26 HB2 0.01 -0.09 -0.12 -0.04 2.88 2.63 1rk7A11 ASN 26 HB3 0.00 -0.00 0.15 -0.04 2.79 2.90 1rk7A11 ASN 26 HD21 0.00 -0.06 -0.06 -0.04 7.03 6.88 1rk7A11 ASN 26 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 1rk7A11 GLY 27 H 0.01 0.19 -0.18 -0.55 8.43 7.90 1rk7A11 GLY 27 HA2 0.01 0.19 0.81 -0.51 4.01 4.51 1rk7A11 GLY 27 HA3 0.01 -0.02 0.22 -0.51 4.01 3.72 1rk7A11 PRO 28 HA 0.00 0.27 0.61 -0.51 4.44 4.82 1rk7A11 PRO 28 HB2 -0.00 -0.14 -0.43 -0.04 2.28 1.67 1rk7A11 PRO 28 HB3 -0.00 -0.07 -0.88 -0.04 2.02 1.03 1rk7A11 PRO 28 HG2 0.00 0.00 -0.10 -0.04 2.03 1.89 1rk7A11 PRO 28 HG3 0.00 0.06 -0.08 -0.04 2.03 1.97 1rk7A11 PRO 28 HD2 0.01 0.06 0.12 -0.04 3.68 3.83 1rk7A11 PRO 28 HD3 0.00 0.19 0.18 -0.04 3.65 3.97 1rk7A11 VAL 29 H -0.01 0.39 0.24 -0.55 8.24 8.31 1rk7A11 VAL 29 HA 0.00 0.29 0.79 -0.75 4.13 4.47 1rk7A11 VAL 29 HB -0.04 -0.10 0.16 -0.04 2.12 2.10 1rk7A11 VAL 29 HG13 -0.02 -0.01 -0.29 -0.04 0.97 0.62 1rk7A11 VAL 29 HG23 0.05 0.00 -0.16 -0.04 0.95 0.81 1rk7A11 LYS 30 H 0.02 0.61 0.20 -0.55 8.42 8.70 1rk7A11 LYS 30 HA 0.00 0.12 0.49 -0.75 4.32 4.19 1rk7A11 LYS 30 HB2 0.15 0.04 0.24 -0.04 1.87 2.26 1rk7A11 LYS 30 HB3 0.22 -0.04 0.08 -0.04 1.79 2.02 1rk7A11 LYS 30 HG2 0.02 0.01 -0.05 -0.04 1.46 1.39 1rk7A11 LYS 30 HG3 0.03 0.05 -0.03 -0.04 1.46 1.47 1rk7A11 LYS 30 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1rk7A11 LYS 30 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.57 1rk7A11 LYS 30 HE2 -0.03 -0.00 -0.05 -0.04 2.99 2.86 1rk7A11 LYS 30 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 1rk7A11 VAL 31 H -0.17 0.59 0.57 -0.55 8.24 8.69 1rk7A11 VAL 31 HA -0.75 0.14 0.77 -0.75 4.13 3.53 1rk7A11 VAL 31 HB -0.27 -0.05 0.21 -0.04 2.12 1.98 1rk7A11 VAL 31 HG13 -0.08 -0.03 -0.14 -0.04 0.97 0.68 1rk7A11 VAL 31 HG23 -1.51 0.05 -0.03 -0.04 0.95 -0.59 1rk7A11 TRP 32 H -0.18 0.66 0.43 -0.55 7.97 8.34 1rk7A11 TRP 32 HA -0.02 0.09 0.39 -0.75 4.62 4.32 1rk7A11 TRP 32 HB2 -0.02 0.22 0.29 -0.04 3.23 3.68 1rk7A11 TRP 32 HB3 -0.04 -0.04 -0.29 -0.04 3.23 2.81 1rk7A11 TRP 32 HD1 0.01 0.02 0.01 -0.04 7.22 7.22 1rk7A11 TRP 32 HE1 0.01 -0.01 -0.05 -0.04 10.20 10.11 1rk7A11 TRP 32 HE3 -0.04 0.14 -0.05 -0.04 7.59 7.59 1rk7A11 TRP 32 HZ2 0.01 -0.00 -0.04 -0.04 7.44 7.37 1rk7A11 TRP 32 HZ3 -0.00 -0.07 0.01 -0.04 7.13 7.03 1rk7A11 TRP 32 HH2 0.01 -0.01 -0.04 -0.04 7.19 7.10 1rk7A11 GLY 33 H 0.30 0.39 0.44 -0.55 8.43 9.02 1rk7A11 GLY 33 HA2 -0.08 0.21 0.68 -0.51 4.01 4.30 1rk7A11 GLY 33 HA3 -0.04 -0.04 0.58 -0.51 4.01 4.01 1rk7A11 SER 34 H 0.02 0.30 0.16 -0.55 8.46 8.40 1rk7A11 SER 34 HA 0.06 0.24 0.73 -0.75 4.49 4.76 1rk7A11 SER 34 HB2 0.06 0.02 -0.01 -0.04 3.95 3.98 1rk7A11 SER 34 HB3 0.11 0.09 -0.08 -0.04 3.93 4.00 1rk7A11 ILE 35 H 0.02 0.70 0.28 -0.55 8.25 8.70 1rk7A11 ILE 35 HA -0.01 0.03 0.70 -0.75 4.18 4.15 1rk7A11 ILE 35 HB -0.00 0.16 0.24 -0.04 1.89 2.25 1rk7A11 ILE 35 HG12 -0.05 -0.03 -0.04 -0.04 1.49 1.33 1rk7A11 ILE 35 HG13 -0.03 -0.08 0.02 -0.04 1.21 1.08 1rk7A11 ILE 35 HG23 -0.04 -0.05 -0.25 -0.04 0.93 0.55 1rk7A11 ILE 35 HD13 -0.02 0.06 -0.11 -0.04 0.88 0.76 1rk7A11 LYS 36 H -0.02 0.08 0.04 -0.55 8.42 7.96 1rk7A11 LYS 36 HA -0.01 0.05 0.55 -0.75 4.32 4.16 1rk7A11 LYS 36 HB2 -0.01 0.01 -0.12 -0.04 1.87 1.71 1rk7A11 LYS 36 HB3 -0.00 0.09 0.00 -0.04 1.79 1.84 1rk7A11 LYS 36 HG2 0.01 0.08 0.06 -0.04 1.46 1.57 1rk7A11 LYS 36 HG3 0.01 -0.07 -0.82 -0.04 1.46 0.54 1rk7A11 LYS 36 HD2 0.01 0.10 -0.07 -0.04 1.69 1.68 1rk7A11 LYS 36 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 1rk7A11 LYS 36 HE2 0.03 -0.01 -0.08 -0.04 2.99 2.88 1rk7A11 LYS 36 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 1rk7A11 GLY 37 H -0.02 0.23 -0.04 -0.55 8.43 8.05 1rk7A11 GLY 37 HA2 -0.02 0.11 0.31 -0.51 4.01 3.90 1rk7A11 GLY 37 HA3 -0.03 0.02 0.44 -0.51 4.01 3.92 1rk7A11 LEU 38 H -0.08 -0.06 -0.16 -0.55 8.37 7.52 1rk7A11 LEU 38 HA -0.14 0.12 0.25 -0.75 4.35 3.82 1rk7A11 LEU 38 HB2 -0.19 -0.05 -0.06 -0.04 1.64 1.30 1rk7A11 LEU 38 HB3 -0.64 0.04 0.05 -0.04 1.64 1.05 1rk7A11 LEU 38 HG -0.28 0.03 -0.06 -0.04 1.64 1.30 1rk7A11 LEU 38 HD13 -0.13 -0.04 -0.09 -0.04 0.93 0.62 1rk7A11 LEU 38 HD23 -0.83 -0.00 0.02 -0.04 0.89 0.04 1rk7A11 THR 39 H -0.00 0.25 0.04 -0.55 8.28 8.01 1rk7A11 THR 39 HA 0.06 0.12 0.52 -0.75 4.39 4.34 1rk7A11 THR 39 HB 0.07 0.07 -0.08 -0.04 4.32 4.34 1rk7A11 THR 39 HG23 0.03 0.09 -0.22 -0.04 1.22 1.08 1rk7A11 GLU 40 H 0.07 0.09 -0.16 -0.55 8.60 8.05 1rk7A11 GLU 40 HA 0.09 -0.16 0.09 -0.75 4.29 3.56 1rk7A11 GLU 40 HB2 0.03 0.26 -0.16 -0.04 2.09 2.18 1rk7A11 GLU 40 HB3 0.04 -0.16 -0.30 -0.04 1.99 1.53 1rk7A11 GLU 40 HG2 0.03 -0.05 -0.03 -0.04 2.34 2.25 1rk7A11 GLU 40 HG3 0.02 0.06 -0.19 -0.04 2.34 2.18 1rk7A11 GLY 41 H 0.02 0.02 0.23 -0.55 8.43 8.15 1rk7A11 GLY 41 HA2 -0.07 0.04 0.31 -0.51 4.01 3.79 1rk7A11 GLY 41 HA3 -0.12 0.18 0.76 -0.51 4.01 4.32 1rk7A11 LEU 42 H -0.22 0.11 0.17 -0.55 8.37 7.88 1rk7A11 LEU 42 HA -0.17 0.44 0.77 -0.75 4.35 4.64 1rk7A11 LEU 42 HB2 -0.11 -0.11 0.08 -0.04 1.64 1.46 1rk7A11 LEU 42 HB3 -0.06 -0.05 0.13 -0.04 1.64 1.61 1rk7A11 LEU 42 HG -0.04 0.06 0.03 -0.04 1.64 1.64 1rk7A11 LEU 42 HD13 -0.06 0.05 -0.16 -0.04 0.93 0.71 1rk7A11 LEU 42 HD23 -0.05 -0.00 0.03 -0.04 0.89 0.82 1rk7A11 HIS 43 H 0.02 0.27 0.18 -0.55 8.41 8.34 1rk7A11 HIS 43 HA 0.07 0.19 0.26 -0.75 4.63 4.39 1rk7A11 HIS 43 HB2 0.06 -0.03 -0.05 -0.04 3.26 3.21 1rk7A11 HIS 43 HB3 0.08 0.03 0.16 -0.04 3.20 3.43 1rk7A11 HIS 43 HD2 0.03 -0.04 -0.32 -0.04 6.97 6.59 1rk7A11 HIS 43 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.64 1rk7A11 GLY 44 H 0.27 0.43 0.23 -0.55 8.43 8.80 1rk7A11 GLY 44 HA2 0.24 -0.04 0.35 -0.51 4.01 4.05 1rk7A11 GLY 44 HA3 0.39 0.03 0.27 -0.51 4.01 4.19 1rk7A11 PHE 45 H 0.53 0.12 0.19 -0.55 8.34 8.63 1rk7A11 PHE 45 HA 0.07 0.12 0.92 -0.75 4.62 4.97 1rk7A11 PHE 45 HB2 0.22 0.00 0.24 -0.04 3.15 3.57 1rk7A11 PHE 45 HB3 0.23 0.31 0.12 -0.04 3.06 3.68 1rk7A11 PHE 45 HD2 0.13 0.14 -0.09 -0.04 7.28 7.41 1rk7A11 PHE 45 HE2 0.12 0.02 -0.11 -0.04 7.38 7.37 1rk7A11 PHE 45 HZ 0.08 -0.00 -0.07 -0.04 7.32 7.29 1rk7A11 HIS 46 H -0.80 -0.01 0.12 -0.55 8.41 7.18 1rk7A11 HIS 46 HA -0.08 0.06 0.26 -0.75 4.63 4.12 1rk7A11 HIS 46 HB2 -0.13 0.06 0.38 -0.04 3.26 3.52 1rk7A11 HIS 46 HB3 -0.19 0.13 0.15 -0.04 3.20 3.25 1rk7A11 HIS 46 HD2 -0.57 0.03 -0.12 -0.04 6.97 6.26 1rk7A11 HIS 46 HE1 -0.10 -0.01 -0.09 -0.04 7.75 7.51 1rk7A11 VAL 47 H 0.04 0.04 0.16 -0.55 8.24 7.92 1rk7A11 VAL 47 HA -0.13 -0.09 0.42 -0.75 4.13 3.58 1rk7A11 VAL 47 HB -0.02 0.31 0.37 -0.04 2.12 2.73 1rk7A11 VAL 47 HG13 -0.21 -0.03 -0.09 -0.04 0.97 0.60 1rk7A11 VAL 47 HG23 -0.28 -0.06 -0.30 -0.04 0.95 0.26 1rk7A11 HIS 48 H -0.25 0.10 -0.01 -0.55 8.41 7.71 1rk7A11 HIS 48 HA -0.23 0.22 0.68 -0.75 4.63 4.55 1rk7A11 HIS 48 HB2 0.25 -0.00 0.10 -0.04 3.26 3.57 1rk7A11 HIS 48 HB3 0.14 0.13 -0.27 -0.04 3.20 3.15 1rk7A11 HIS 48 HD2 0.03 -0.01 0.13 -0.04 6.97 7.09 1rk7A11 HIS 48 HE1 -0.06 0.02 -0.03 -0.04 7.75 7.63 1rk7A11 GLU 49 H -0.36 0.41 0.06 -0.55 8.60 8.16 1rk7A11 GLU 49 HA -0.07 -0.10 0.51 -0.75 4.29 3.88 1rk7A11 GLU 49 HB2 -0.14 -0.04 0.14 -0.04 2.09 2.00 1rk7A11 GLU 49 HB3 -0.31 0.13 -0.05 -0.04 1.99 1.72 1rk7A11 GLU 49 HG2 -0.23 -0.08 -0.22 -0.04 2.34 1.77 1rk7A11 GLU 49 HG3 -0.16 0.28 -0.24 -0.04 2.34 2.17 1rk7A11 GLU 50 H -0.05 0.08 0.08 -0.55 8.60 8.17 1rk7A11 GLU 50 HA -0.02 0.15 0.22 -0.75 4.29 3.88 1rk7A11 GLU 50 HB2 -0.00 -0.04 0.20 -0.04 2.09 2.21 1rk7A11 GLU 50 HB3 -0.01 -0.04 0.12 -0.04 1.99 2.02 1rk7A11 GLU 50 HG2 0.04 0.17 0.20 -0.04 2.34 2.71 1rk7A11 GLU 50 HG3 0.07 0.01 0.06 -0.04 2.34 2.44 1rk7A11 GLU 51 H -0.04 0.06 0.06 -0.55 8.60 8.13 1rk7A11 GLU 51 HA -0.07 0.29 0.88 -0.75 4.29 4.64 1rk7A11 GLU 51 HB2 -0.03 -0.04 -0.01 -0.04 2.09 1.98 1rk7A11 GLU 51 HB3 -0.04 0.00 0.03 -0.04 1.99 1.94 1rk7A11 GLU 51 HG2 -0.05 0.05 0.09 -0.04 2.34 2.40 1rk7A11 GLU 51 HG3 -0.03 0.00 -0.07 -0.04 2.34 2.20 1rk7A11 ASP 52 H -0.06 0.27 0.08 -0.55 8.40 8.14 1rk7A11 ASP 52 HA -0.07 0.12 0.92 -0.75 4.63 4.84 1rk7A11 ASP 52 HB2 -0.07 0.07 0.13 -0.04 2.71 2.80 1rk7A11 ASP 52 HB3 -0.08 -0.00 0.11 -0.04 2.70 2.69 1rk7A11 ASN 53 H -0.05 0.08 -0.03 -0.55 8.53 7.98 1rk7A11 ASN 53 HA -0.04 0.10 0.33 -0.75 4.76 4.39 1rk7A11 ASN 53 HB2 -0.04 -0.10 -0.26 -0.04 2.88 2.44 1rk7A11 ASN 53 HB3 -0.03 0.01 0.19 -0.04 2.79 2.92 1rk7A11 ASN 53 HD21 -0.03 -0.07 0.01 -0.04 7.03 6.90 1rk7A11 ASN 53 HD22 -0.04 0.00 0.05 -0.04 7.74 7.72 1rk7A11 THR 54 H -0.05 0.01 0.10 -0.55 8.28 7.80 1rk7A11 THR 54 HA -0.03 0.20 0.66 -0.75 4.39 4.47 1rk7A11 THR 54 HB -0.03 0.05 -0.28 -0.04 4.32 4.01 1rk7A11 THR 54 HG23 -0.05 -0.02 -0.13 -0.04 1.22 0.98 1rk7A11 ALA 55 H -0.05 0.05 -0.02 -0.55 8.40 7.84 1rk7A11 ALA 55 HA -0.04 0.09 0.33 -0.75 4.34 3.97 1rk7A11 ALA 55 HB3 -0.03 0.04 0.01 -0.04 1.41 1.38 1rk7A11 GLY 56 H -0.05 0.12 -0.11 -0.55 8.43 7.85 1rk7A11 GLY 56 HA2 -0.07 0.20 0.75 -0.51 4.01 4.38 1rk7A11 GLY 56 HA3 -0.06 0.04 0.32 -0.51 4.01 3.81 1rk7A11 CYS 57 H -0.04 0.23 0.11 -0.55 8.50 8.25 1rk7A11 CYS 57 HA -0.05 0.19 0.98 -0.75 4.58 4.95 1rk7A11 CYS 57 HB2 -0.04 0.04 0.05 -0.04 2.97 2.97 1rk7A11 CYS 57 HB3 -0.03 0.03 0.16 -0.04 2.97 3.09 1rk7A11 THR 58 H -0.04 0.25 -0.03 -0.55 8.28 7.91 1rk7A11 THR 58 HA -0.02 0.15 0.76 -0.75 4.39 4.53 1rk7A11 THR 58 HB -0.02 0.10 -0.09 -0.04 4.32 4.27 1rk7A11 THR 58 HG23 -0.03 0.04 -0.19 -0.04 1.22 1.01 1rk7A11 SER 59 H -0.01 0.17 0.02 -0.55 8.46 8.10 1rk7A11 SER 59 HA -0.00 -0.05 0.31 -0.75 4.49 4.00 1rk7A11 SER 59 HB2 -0.00 0.06 0.02 -0.04 3.95 3.98 1rk7A11 SER 59 HB3 -0.00 0.00 0.11 -0.04 3.93 3.99 1rk7A11 ALA 60 H -0.02 -0.03 0.22 -0.55 8.40 8.02 1rk7A11 ALA 60 HA -0.00 0.20 0.96 -0.75 4.34 4.75 1rk7A11 ALA 60 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 1rk7A11 GLY 61 H -0.04 0.07 0.04 -0.55 8.43 7.95 1rk7A11 GLY 61 HA2 -0.11 0.09 0.40 -0.51 4.01 3.88 1rk7A11 GLY 61 HA3 -0.05 0.11 0.44 -0.51 4.01 4.00 1rk7A11 PRO 62 HA -0.07 -0.02 0.70 -0.51 4.44 4.55 1rk7A11 PRO 62 HB2 0.17 0.01 0.09 -0.04 2.28 2.51 1rk7A11 PRO 62 HB3 0.11 0.16 0.24 -0.04 2.02 2.48 1rk7A11 PRO 62 HG2 0.03 0.05 0.14 -0.04 2.03 2.21 1rk7A11 PRO 62 HG3 0.10 0.02 0.11 -0.04 2.03 2.22 1rk7A11 PRO 62 HD2 -0.13 0.16 0.18 -0.04 3.68 3.84 1rk7A11 PRO 62 HD3 -0.05 0.03 0.15 -0.04 3.65 3.75 1rk7A11 HIS 63 H 0.06 0.09 0.20 -0.55 8.41 8.22 1rk7A11 HIS 63 HA 0.12 0.17 0.73 -0.75 4.63 4.90 1rk7A11 HIS 63 HB2 0.05 0.02 0.05 -0.04 3.26 3.34 1rk7A11 HIS 63 HB3 0.07 -0.00 0.15 -0.04 3.20 3.37 1rk7A11 HIS 63 HD2 0.05 -0.01 0.03 -0.04 6.97 7.00 1rk7A11 HIS 63 HE1 0.03 -0.01 -0.07 -0.04 7.75 7.66 1rk7A11 PHE 64 H 0.26 -0.00 -0.20 -0.55 8.34 7.84 1rk7A11 PHE 64 HA 0.05 -0.02 0.12 -0.75 4.62 4.02 1rk7A11 PHE 64 HB2 0.09 -0.07 -0.51 -0.04 3.15 2.62 1rk7A11 PHE 64 HB3 0.06 0.17 -0.01 -0.04 3.06 3.24 1rk7A11 PHE 64 HD2 0.09 -0.01 -0.03 -0.04 7.28 7.29 1rk7A11 PHE 64 HE2 0.12 -0.09 -0.08 -0.04 7.38 7.29 1rk7A11 PHE 64 HZ 0.13 0.13 -0.10 -0.04 7.32 7.44 1rk7A11 ASN 65 H 0.16 0.21 0.21 -0.55 8.53 8.56 1rk7A11 ASN 65 HA 0.07 0.24 1.04 -0.75 4.76 5.35 1rk7A11 ASN 65 HB2 -0.06 0.22 0.18 -0.04 2.88 3.17 1rk7A11 ASN 65 HB3 0.02 -0.22 0.08 -0.04 2.79 2.64 1rk7A11 ASN 65 HD21 0.00 -0.09 0.07 -0.04 7.03 6.97 1rk7A11 ASN 65 HD22 -0.00 -0.02 0.00 -0.04 7.74 7.68 1rk7A11 PRO 66 HA 0.08 0.17 0.57 -0.51 4.44 4.74 1rk7A11 PRO 66 HB2 0.03 0.05 -0.01 -0.04 2.28 2.32 1rk7A11 PRO 66 HB3 0.04 0.06 0.10 -0.04 2.02 2.18 1rk7A11 PRO 66 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 1rk7A11 PRO 66 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 1rk7A11 PRO 66 HD2 0.03 0.05 0.26 -0.04 3.68 3.99 1rk7A11 PRO 66 HD3 0.05 0.23 0.26 -0.04 3.65 4.14 1rk7A11 LEU 67 H 0.04 0.13 -0.05 -0.55 8.37 7.95 1rk7A11 LEU 67 HA 0.04 0.08 0.32 -0.75 4.35 4.03 1rk7A11 LEU 67 HB2 0.03 -0.03 0.13 -0.04 1.64 1.73 1rk7A11 LEU 67 HB3 0.05 -0.02 0.01 -0.04 1.64 1.64 1rk7A11 LEU 67 HG 0.04 0.00 0.01 -0.04 1.64 1.65 1rk7A11 LEU 67 HD13 0.05 0.03 -0.02 -0.04 0.93 0.95 1rk7A11 LEU 67 HD23 0.02 -0.00 0.02 -0.04 0.89 0.89 1rk7A11 SER 68 H 0.09 0.15 -0.32 -0.55 8.46 7.83 1rk7A11 SER 68 HA 0.09 0.15 0.27 -0.75 4.49 4.24 1rk7A11 SER 68 HB2 0.14 -0.08 -0.09 -0.04 3.95 3.88 1rk7A11 SER 68 HB3 0.12 -0.24 -0.07 -0.04 3.93 3.70 1rk7A11 ARG 69 H 0.10 0.06 -0.43 -0.55 8.46 7.63 1rk7A11 ARG 69 HA 0.06 -0.03 0.42 -0.75 4.34 4.03 1rk7A11 ARG 69 HB2 0.04 0.14 -0.32 -0.04 1.90 1.72 1rk7A11 ARG 69 HB3 0.03 -0.07 0.05 -0.04 1.80 1.77 1rk7A11 ARG 69 HG2 0.03 -0.01 0.08 -0.04 1.67 1.73 1rk7A11 ARG 69 HG3 0.03 0.06 -0.08 -0.04 1.67 1.63 1rk7A11 ARG 69 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.14 1rk7A11 ARG 69 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.16 1rk7A11 LYS 70 H 0.05 0.89 0.28 -0.55 8.42 9.09 1rk7A11 LYS 70 HA 0.00 0.13 0.46 -0.75 4.32 4.16 1rk7A11 LYS 70 HB2 0.02 -0.12 0.17 -0.04 1.87 1.90 1rk7A11 LYS 70 HB3 0.01 0.13 0.13 -0.04 1.79 2.02 1rk7A11 LYS 70 HG2 0.03 -0.04 -0.03 -0.04 1.46 1.38 1rk7A11 LYS 70 HG3 0.02 0.02 -0.07 -0.04 1.46 1.40 1rk7A11 LYS 70 HD2 0.02 0.10 -0.24 -0.04 1.69 1.52 1rk7A11 LYS 70 HD3 0.02 -0.04 -0.09 -0.04 1.68 1.52 1rk7A11 LYS 70 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1rk7A11 LYS 70 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1rk7A11 HIS 71 H 0.09 0.17 -0.08 -0.55 8.41 8.05 1rk7A11 HIS 71 HA 0.05 -0.04 0.34 -0.75 4.63 4.23 1rk7A11 HIS 71 HB2 -0.02 0.12 -0.03 -0.04 3.26 3.30 1rk7A11 HIS 71 HB3 -0.01 -0.01 -0.12 -0.04 3.20 3.02 1rk7A11 HIS 71 HD2 0.00 0.09 -0.06 -0.04 6.97 6.96 1rk7A11 HIS 71 HE1 0.12 -0.07 0.03 -0.04 7.75 7.79 1rk7A11 GLY 72 H 0.25 0.15 -0.02 -0.55 8.43 8.26 1rk7A11 GLY 72 HA2 0.07 0.05 0.24 -0.51 4.01 3.86 1rk7A11 GLY 72 HA3 0.06 0.05 0.33 -0.51 4.01 3.94 1rk7A11 GLY 73 H 0.03 0.40 0.10 -0.55 8.43 8.41 1rk7A11 GLY 73 HA2 0.03 0.12 0.42 -0.51 4.01 4.07 1rk7A11 GLY 73 HA3 0.04 0.22 0.93 -0.51 4.01 4.68 1rk7A11 PRO 74 HA 0.01 0.13 0.53 -0.51 4.44 4.60 1rk7A11 PRO 74 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 1rk7A11 PRO 74 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1rk7A11 PRO 74 HG2 0.00 0.05 -0.02 -0.04 2.03 2.02 1rk7A11 PRO 74 HG3 0.00 0.03 0.05 -0.04 2.03 2.08 1rk7A11 PRO 74 HD2 0.03 0.03 -0.48 -0.04 3.68 3.21 1rk7A11 PRO 74 HD3 0.02 0.24 0.18 -0.04 3.65 4.05 1rk7A11 LYS 75 H 0.01 0.10 -0.37 -0.55 8.42 7.61 1rk7A11 LYS 75 HA 0.00 0.22 0.80 -0.75 4.32 4.59 1rk7A11 LYS 75 HB2 0.01 -0.01 -0.02 -0.04 1.87 1.81 1rk7A11 LYS 75 HB3 0.01 0.01 0.18 -0.04 1.79 1.95 1rk7A11 LYS 75 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 1rk7A11 LYS 75 HG3 0.00 0.11 -0.18 -0.04 1.46 1.35 1rk7A11 LYS 75 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.61 1rk7A11 LYS 75 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 1rk7A11 LYS 75 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 1rk7A11 LYS 75 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1rk7A11 ASP 76 H 0.00 0.37 -0.47 -0.55 8.40 7.76 1rk7A11 ASP 76 HA -0.00 0.04 0.35 -0.75 4.63 4.26 1rk7A11 ASP 76 HB2 0.01 0.32 0.39 -0.04 2.71 3.39 1rk7A11 ASP 76 HB3 0.02 -0.21 -0.19 -0.04 2.70 2.28 1rk7A11 GLU 77 H -0.02 0.15 0.15 -0.55 8.60 8.33 1rk7A11 GLU 77 HA -0.06 0.26 0.81 -0.75 4.29 4.54 1rk7A11 GLU 77 HB2 -0.05 0.02 0.07 -0.04 2.09 2.09 1rk7A11 GLU 77 HB3 -0.04 -0.05 0.09 -0.04 1.99 1.95 1rk7A11 GLU 77 HG2 -0.11 0.03 -0.09 -0.04 2.34 2.12 1rk7A11 GLU 77 HG3 -0.19 0.08 0.17 -0.04 2.34 2.36 1rk7A11 GLU 78 H -0.02 -0.10 -0.08 -0.55 8.60 7.85 1rk7A11 GLU 78 HA -0.03 0.04 0.39 -0.75 4.29 3.93 1rk7A11 GLU 78 HB2 0.01 -0.15 0.14 -0.04 2.09 2.05 1rk7A11 GLU 78 HB3 0.02 0.29 0.03 -0.04 1.99 2.28 1rk7A11 GLU 78 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 1rk7A11 GLU 78 HG3 0.01 0.12 0.04 -0.04 2.34 2.47 1rk7A11 ARG 79 H 0.02 -0.04 -0.11 -0.55 8.46 7.78 1rk7A11 ARG 79 HA 0.07 -0.07 0.42 -0.75 4.34 4.00 1rk7A11 ARG 79 HB2 0.03 -0.01 -0.24 -0.04 1.90 1.63 1rk7A11 ARG 79 HB3 0.03 0.23 0.05 -0.04 1.80 2.07 1rk7A11 ARG 79 HG2 0.05 -0.25 -0.19 -0.04 1.67 1.24 1rk7A11 ARG 79 HG3 0.03 -0.05 -0.22 -0.04 1.67 1.39 1rk7A11 ARG 79 HD2 0.10 0.10 -0.39 -0.04 3.22 2.98 1rk7A11 ARG 79 HD3 0.06 0.02 -0.27 -0.04 3.22 2.99 1rk7A11 HIS 80 H 0.12 -0.21 0.14 -0.55 8.41 7.92 1rk7A11 HIS 80 HA 0.02 0.06 0.39 -0.75 4.63 4.35 1rk7A11 HIS 80 HB2 0.02 0.40 -0.42 -0.04 3.26 3.22 1rk7A11 HIS 80 HB3 0.03 -0.13 -0.08 -0.04 3.20 2.98 1rk7A11 HIS 80 HD2 0.03 -0.07 0.01 -0.04 6.97 6.89 1rk7A11 HIS 80 HE1 0.02 -0.07 0.03 -0.04 7.75 7.68 1rk7A11 VAL 81 H 0.11 0.13 0.04 -0.55 8.24 7.96 1rk7A11 VAL 81 HA -0.00 0.25 0.94 -0.75 4.13 4.56 1rk7A11 VAL 81 HB 0.03 -0.23 0.19 -0.04 2.12 2.08 1rk7A11 VAL 81 HG13 -0.05 0.01 0.06 -0.04 0.97 0.95 1rk7A11 VAL 81 HG23 0.05 0.04 -0.11 -0.04 0.95 0.89 1rk7A11 GLY 82 H 0.03 0.32 -0.19 -0.55 8.43 8.04 1rk7A11 GLY 82 HA2 -0.20 0.11 0.36 -0.51 4.01 3.77 1rk7A11 GLY 82 HA3 -0.48 0.14 0.84 -0.51 4.01 4.00 1rk7A11 ASP 83 H 0.13 -0.01 -0.33 -0.55 8.40 7.65 1rk7A11 ASP 83 HA -0.20 0.19 0.78 -0.75 4.63 4.65 1rk7A11 ASP 83 HB2 -0.06 -0.06 -0.07 -0.04 2.71 2.48 1rk7A11 ASP 83 HB3 -0.60 -0.07 -0.09 -0.04 2.70 1.90 1rk7A11 LEU 84 H -0.20 0.09 0.02 -0.55 8.37 7.73 1rk7A11 LEU 84 HA -0.10 0.17 0.52 -0.75 4.35 4.19 1rk7A11 LEU 84 HB2 -0.16 0.09 -0.37 -0.04 1.64 1.16 1rk7A11 LEU 84 HB3 -1.72 -0.10 0.04 -0.04 1.64 -0.19 1rk7A11 LEU 84 HG -0.16 0.03 -0.03 -0.04 1.64 1.45 1rk7A11 LEU 84 HD13 0.10 0.01 -0.05 -0.04 0.93 0.95 1rk7A11 LEU 84 HD23 -0.54 -0.03 -0.13 -0.04 0.89 0.15 1rk7A11 GLY 85 H -0.78 0.27 0.20 -0.55 8.43 7.58 1rk7A11 GLY 85 HA2 0.01 0.12 0.52 -0.51 4.01 4.15 1rk7A11 GLY 85 HA3 -0.14 0.11 0.34 -0.51 4.01 3.81 1rk7A11 ASN 86 H -0.00 0.18 0.19 -0.55 8.53 8.35 1rk7A11 ASN 86 HA 0.13 0.21 0.85 -0.75 4.76 5.20 1rk7A11 ASN 86 HB2 -0.00 0.04 0.17 -0.04 2.88 3.05 1rk7A11 ASN 86 HB3 0.01 0.08 0.10 -0.04 2.79 2.94 1rk7A11 ASN 86 HD21 -0.04 0.18 0.04 -0.04 7.03 7.17 1rk7A11 ASN 86 HD22 -0.06 -0.43 0.09 -0.04 7.74 7.29 1rk7A11 VAL 87 H 0.16 0.53 0.32 -0.55 8.24 8.71 1rk7A11 VAL 87 HA 0.12 0.19 0.72 -0.75 4.13 4.40 1rk7A11 VAL 87 HB 0.10 -0.06 0.18 -0.04 2.12 2.29 1rk7A11 VAL 87 HG13 0.19 0.03 -0.01 -0.04 0.97 1.13 1rk7A11 VAL 87 HG23 0.17 0.00 0.01 -0.04 0.95 1.09 1rk7A11 THR 88 H 0.08 0.24 0.19 -0.55 8.28 8.25 1rk7A11 THR 88 HA 0.01 0.34 0.77 -0.75 4.39 4.75 1rk7A11 THR 88 HB 0.04 -0.02 0.03 -0.04 4.32 4.33 1rk7A11 THR 88 HG23 0.01 0.03 0.02 -0.04 1.22 1.24 1rk7A11 ALA 89 H 0.06 0.32 0.26 -0.55 8.40 8.49 1rk7A11 ALA 89 HA 0.09 0.18 0.54 -0.75 4.34 4.39 1rk7A11 ALA 89 HB3 0.16 -0.10 -0.17 -0.04 1.41 1.26 1rk7A11 ASP 90 H 0.05 0.15 -0.27 -0.55 8.40 7.79 1rk7A11 ASP 90 HA 0.03 0.22 0.56 -0.75 4.63 4.69 1rk7A11 ASP 90 HB2 0.03 0.17 0.17 -0.04 2.71 3.04 1rk7A11 ASP 90 HB3 0.03 -0.26 0.23 -0.04 2.70 2.66 1rk7A11 LYS 91 H 0.03 0.05 0.14 -0.55 8.42 8.09 1rk7A11 LYS 91 HA 0.02 0.25 0.76 -0.75 4.32 4.60 1rk7A11 LYS 91 HB2 0.02 0.05 0.17 -0.04 1.87 2.06 1rk7A11 LYS 91 HB3 0.02 0.10 -0.11 -0.04 1.79 1.75 1rk7A11 LYS 91 HG2 0.02 -0.10 -0.00 -0.04 1.46 1.34 1rk7A11 LYS 91 HG3 0.02 0.03 -0.12 -0.04 1.46 1.34 1rk7A11 LYS 91 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 1rk7A11 LYS 91 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1rk7A11 LYS 91 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1rk7A11 LYS 91 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1rk7A11 ASP 92 H 0.03 -0.15 0.08 -0.55 8.40 7.81 1rk7A11 ASP 92 HA 0.03 0.24 0.60 -0.75 4.63 4.75 1rk7A11 ASP 92 HB2 0.02 -0.08 -0.07 -0.04 2.71 2.54 1rk7A11 ASP 92 HB3 0.02 0.03 0.22 -0.04 2.70 2.92 1rk7A11 GLY 93 H 0.06 0.05 -0.17 -0.55 8.43 7.82 1rk7A11 GLY 93 HA2 0.11 0.06 -0.37 -0.51 4.01 3.30 1rk7A11 GLY 93 HA3 0.02 0.46 -0.22 -0.51 4.01 3.77 1rk7A11 VAL 94 H 0.02 0.21 -0.72 -0.55 8.24 7.20 1rk7A11 VAL 94 HA 0.02 0.32 0.17 -0.75 4.13 3.88 1rk7A11 VAL 94 HB 0.03 -0.17 0.14 -0.04 2.12 2.07 1rk7A11 VAL 94 HG13 0.03 0.05 -0.03 -0.04 0.97 0.97 1rk7A11 VAL 94 HG23 0.02 -0.00 0.01 -0.04 0.95 0.94 1rk7A11 ALA 95 H 0.02 -0.02 0.23 -0.55 8.40 8.08 1rk7A11 ALA 95 HA 0.06 0.21 1.02 -0.75 4.34 4.88 1rk7A11 ALA 95 HB3 0.05 0.03 0.02 -0.04 1.41 1.47 1rk7A11 ASP 96 H 0.05 0.26 0.23 -0.55 8.40 8.40 1rk7A11 ASP 96 HA 0.08 0.23 1.05 -0.75 4.63 5.24 1rk7A11 ASP 96 HB2 0.11 0.16 0.24 -0.04 2.71 3.17 1rk7A11 ASP 96 HB3 0.07 -0.09 0.09 -0.04 2.70 2.72 1rk7A11 VAL 97 H 0.13 0.25 0.32 -0.55 8.24 8.38 1rk7A11 VAL 97 HA 0.07 0.23 0.94 -0.75 4.13 4.61 1rk7A11 VAL 97 HB 0.08 -0.08 -0.12 -0.04 2.12 1.96 1rk7A11 VAL 97 HG13 0.05 0.03 -0.06 -0.04 0.97 0.95 1rk7A11 VAL 97 HG23 0.02 0.02 -0.38 -0.04 0.95 0.56 1rk7A11 SER 98 H 0.07 0.11 0.02 -0.55 8.46 8.12 1rk7A11 SER 98 HA 0.14 0.27 0.66 -0.75 4.49 4.80 1rk7A11 SER 98 HB2 0.03 -0.01 0.10 -0.04 3.95 4.03 1rk7A11 SER 98 HB3 0.07 0.12 -0.06 -0.04 3.93 4.02 1rk7A11 ILE 99 H 0.03 0.75 0.37 -0.55 8.25 8.85 1rk7A11 ILE 99 HA 0.02 0.21 0.97 -0.75 4.18 4.63 1rk7A11 ILE 99 HB 0.01 -0.01 0.07 -0.04 1.89 1.92 1rk7A11 ILE 99 HG12 0.06 0.06 -0.04 -0.04 1.49 1.54 1rk7A11 ILE 99 HG13 0.05 -0.07 -0.61 -0.04 1.21 0.53 1rk7A11 ILE 99 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 1rk7A11 ILE 99 HD13 0.09 0.01 -0.05 -0.04 0.88 0.88 1rk7A11 GLU 100 H 0.01 0.23 0.08 -0.55 8.60 8.36 1rk7A11 GLU 100 HA -0.02 0.22 0.82 -0.75 4.29 4.56 1rk7A11 GLU 100 HB2 0.00 0.00 0.03 -0.04 2.09 2.08 1rk7A11 GLU 100 HB3 -0.00 0.01 -0.06 -0.04 1.99 1.90 1rk7A11 GLU 100 HG2 0.00 0.01 -0.18 -0.04 2.34 2.13 1rk7A11 GLU 100 HG3 0.00 0.07 -0.28 -0.04 2.34 2.10 1rk7A11 ASP 101 H -0.03 0.31 0.06 -0.55 8.40 8.19 1rk7A11 ASP 101 HA 0.00 0.21 0.85 -0.75 4.63 4.93 1rk7A11 ASP 101 HB2 -0.00 0.01 0.20 -0.04 2.71 2.88 1rk7A11 ASP 101 HB3 0.01 -0.04 0.01 -0.04 2.70 2.64 1rk7A11 SER 102 H -0.00 0.26 0.07 -0.55 8.46 8.24 1rk7A11 SER 102 HA -0.00 0.20 0.82 -0.75 4.49 4.75 1rk7A11 SER 102 HB2 -0.00 0.10 0.03 -0.04 3.95 4.04 1rk7A11 SER 102 HB3 -0.00 -0.02 -0.03 -0.04 3.93 3.84 1rk7A11 VAL 103 H -0.01 0.19 -0.14 -0.55 8.24 7.73 1rk7A11 VAL 103 HA -0.04 0.12 0.49 -0.75 4.13 3.94 1rk7A11 VAL 103 HB -0.09 0.01 -0.07 -0.04 2.12 1.93 1rk7A11 VAL 103 HG13 -0.04 0.02 0.04 -0.04 0.97 0.96 1rk7A11 VAL 103 HG23 -0.01 -0.07 -0.26 -0.04 0.95 0.57 1rk7A11 ILE 104 H 0.00 -0.03 0.05 -0.55 8.25 7.72 1rk7A11 ILE 104 HA 0.04 0.15 0.70 -0.75 4.18 4.31 1rk7A11 ILE 104 HB 0.10 0.20 0.10 -0.04 1.89 2.25 1rk7A11 ILE 104 HG12 0.07 0.06 -0.35 -0.04 1.49 1.23 1rk7A11 ILE 104 HG13 0.09 0.00 -0.06 -0.04 1.21 1.20 1rk7A11 ILE 104 HG23 0.05 -0.03 -0.03 -0.04 0.93 0.88 1rk7A11 ILE 104 HD13 0.03 -0.02 0.03 -0.04 0.88 0.88 1rk7A11 SER 105 H 0.08 0.83 0.30 -0.55 8.46 9.13 1rk7A11 SER 105 HA 0.05 0.18 0.65 -0.75 4.49 4.62 1rk7A11 SER 105 HB2 0.04 0.08 -0.29 -0.04 3.95 3.74 1rk7A11 SER 105 HB3 0.05 -0.03 -0.12 -0.04 3.93 3.79 1rk7A11 LEU 106 H 0.04 0.27 0.23 -0.55 8.37 8.36 1rk7A11 LEU 106 HA 0.03 -0.09 0.66 -0.75 4.35 4.20 1rk7A11 LEU 106 HB2 0.03 0.01 0.24 -0.04 1.64 1.88 1rk7A11 LEU 106 HB3 0.02 -0.02 0.07 -0.04 1.64 1.67 1rk7A11 LEU 106 HG 0.05 0.23 0.20 -0.04 1.64 2.07 1rk7A11 LEU 106 HD13 0.04 -0.03 -0.05 -0.04 0.93 0.86 1rk7A11 LEU 106 HD23 0.08 0.01 -0.08 -0.04 0.89 0.85 1rk7A11 SER 107 H 0.02 0.24 0.09 -0.55 8.46 8.27 1rk7A11 SER 107 HA 0.01 0.18 0.73 -0.75 4.49 4.66 1rk7A11 SER 107 HB2 0.01 -0.03 -0.04 -0.04 3.95 3.86 1rk7A11 SER 107 HB3 0.01 0.06 -0.05 -0.04 3.93 3.91 1rk7A11 GLY 108 H 0.01 0.22 -0.04 -0.55 8.43 8.07 1rk7A11 GLY 108 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 1rk7A11 GLY 108 HA3 0.03 0.20 0.83 -0.51 4.01 4.56 1rk7A11 ASP 109 H 0.06 0.02 -0.12 -0.55 8.40 7.81 1rk7A11 ASP 109 HA 0.00 0.22 0.85 -0.75 4.63 4.95 1rk7A11 ASP 109 HB2 0.09 -0.03 -0.04 -0.04 2.71 2.70 1rk7A11 ASP 109 HB3 0.15 0.05 -0.08 -0.04 2.70 2.77 1rk7A11 HIS 110 H 0.16 0.08 -0.00 -0.55 8.41 8.10 1rk7A11 HIS 110 HA -0.00 0.27 0.82 -0.75 4.63 4.97 1rk7A11 HIS 110 HB2 0.01 0.04 0.17 -0.04 3.26 3.44 1rk7A11 HIS 110 HB3 0.01 -0.05 0.18 -0.04 3.20 3.29 1rk7A11 HIS 110 HD2 0.01 -0.01 -0.04 -0.04 6.97 6.88 1rk7A11 HIS 110 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.66 1rk7A11 SER 111 H -0.02 0.27 -0.35 -0.55 8.46 7.81 1rk7A11 SER 111 HA 0.02 0.16 0.19 -0.75 4.49 4.11 1rk7A11 SER 111 HB2 -0.02 0.07 0.09 -0.04 3.95 4.06 1rk7A11 SER 111 HB3 -0.01 -0.13 -0.05 -0.04 3.93 3.70 1rk7A11 ILE 112 H 0.02 0.20 0.39 -0.55 8.25 8.31 1rk7A11 ILE 112 HA 0.01 0.13 0.59 -0.75 4.18 4.17 1rk7A11 ILE 112 HB 0.11 -0.06 -0.01 -0.04 1.89 1.89 1rk7A11 ILE 112 HG12 0.16 -0.01 -0.13 -0.04 1.49 1.47 1rk7A11 ILE 112 HG13 0.01 -0.09 0.06 -0.04 1.21 1.15 1rk7A11 ILE 112 HG23 0.10 -0.01 -0.21 -0.04 0.93 0.77 1rk7A11 ILE 112 HD13 -0.18 -0.02 -0.37 -0.04 0.88 0.27 1rk7A11 ILE 113 H -0.03 0.05 0.08 -0.55 8.25 7.79 1rk7A11 ILE 113 HA -0.12 0.04 0.41 -0.75 4.18 3.75 1rk7A11 ILE 113 HB -0.05 0.02 0.10 -0.04 1.89 1.92 1rk7A11 ILE 113 HG12 -0.07 -0.01 -0.01 -0.04 1.49 1.37 1rk7A11 ILE 113 HG13 -0.03 0.03 0.16 -0.04 1.21 1.33 1rk7A11 ILE 113 HG23 -0.07 -0.01 0.05 -0.04 0.93 0.86 1rk7A11 ILE 113 HD13 -0.04 -0.05 0.06 -0.04 0.88 0.82 1rk7A11 GLY 114 H -0.13 0.21 0.28 -0.55 8.43 8.24 1rk7A11 GLY 114 HA2 -0.10 -0.00 0.36 -0.51 4.01 3.76 1rk7A11 GLY 114 HA3 -0.09 0.20 0.82 -0.51 4.01 4.43 1rk7A11 ARG 115 H -0.17 0.22 0.11 -0.55 8.46 8.07 1rk7A11 ARG 115 HA -0.17 0.19 0.76 -0.75 4.34 4.37 1rk7A11 ARG 115 HB2 -0.20 0.18 0.05 -0.04 1.90 1.90 1rk7A11 ARG 115 HB3 -0.25 -0.09 -0.04 -0.04 1.80 1.37 1rk7A11 ARG 115 HG2 -0.22 -0.04 -0.03 -0.04 1.67 1.33 1rk7A11 ARG 115 HG3 -0.16 0.03 -0.06 -0.04 1.67 1.43 1rk7A11 ARG 115 HD2 -0.08 0.06 -0.01 -0.04 3.22 3.14 1rk7A11 ARG 115 HD3 -0.09 -0.02 -0.05 -0.04 3.22 3.02 1rk7A11 THR 116 H -0.20 0.23 0.09 -0.55 8.28 7.84 1rk7A11 THR 116 HA -0.18 0.24 0.38 -0.75 4.39 4.08 1rk7A11 THR 116 HB -0.12 0.18 -0.53 -0.04 4.32 3.81 1rk7A11 THR 116 HG23 -0.04 -0.03 -0.12 -0.04 1.22 0.99 1rk7A11 LEU 117 H -0.09 0.41 -0.06 -0.55 8.37 8.09 1rk7A11 LEU 117 HA 0.18 0.11 0.43 -0.75 4.35 4.32 1rk7A11 LEU 117 HB2 0.04 0.05 0.02 -0.04 1.64 1.71 1rk7A11 LEU 117 HB3 -0.01 -0.05 0.10 -0.04 1.64 1.65 1rk7A11 LEU 117 HG 0.03 -0.04 -0.12 -0.04 1.64 1.48 1rk7A11 LEU 117 HD13 -0.08 0.02 -0.18 -0.04 0.93 0.65 1rk7A11 LEU 117 HD23 0.19 0.00 -0.13 -0.04 0.89 0.91 1rk7A11 VAL 118 H 0.04 0.62 0.06 -0.55 8.24 8.40 1rk7A11 VAL 118 HA -0.05 0.01 0.34 -0.75 4.13 3.68 1rk7A11 VAL 118 HB 0.09 -0.18 0.10 -0.04 2.12 2.10 1rk7A11 VAL 118 HG13 -0.22 0.00 -0.18 -0.04 0.97 0.53 1rk7A11 VAL 118 HG23 0.09 0.03 -0.04 -0.04 0.95 0.99 1rk7A11 VAL 119 H -0.14 0.06 0.05 -0.55 8.24 7.66 1rk7A11 VAL 119 HA -0.06 0.32 0.59 -0.75 4.13 4.22 1rk7A11 VAL 119 HB -0.08 -0.03 0.04 -0.04 2.12 2.01 1rk7A11 VAL 119 HG13 -0.04 0.04 -0.18 -0.04 0.97 0.75 1rk7A11 VAL 119 HG23 -0.09 -0.02 -0.09 -0.04 0.95 0.72 1rk7A11 HIS 120 H 0.06 0.26 0.08 -0.55 8.41 8.26 1rk7A11 HIS 120 HA -0.00 0.36 0.63 -0.75 4.63 4.87 1rk7A11 HIS 120 HB2 0.11 -0.11 0.02 -0.04 3.26 3.25 1rk7A11 HIS 120 HB3 0.07 -0.01 -0.04 -0.04 3.20 3.18 1rk7A11 HIS 120 HD2 0.18 -0.04 -0.23 -0.04 6.97 6.84 1rk7A11 HIS 120 HE1 0.04 0.04 -0.25 -0.04 7.75 7.53 1rk7A11 GLU 121 H 0.14 0.25 0.17 -0.55 8.60 8.62 1rk7A11 GLU 121 HA 0.00 0.08 0.62 -0.75 4.29 4.25 1rk7A11 GLU 121 HB2 0.03 0.11 0.17 -0.04 2.09 2.35 1rk7A11 GLU 121 HB3 0.04 0.06 0.25 -0.04 1.99 2.30 1rk7A11 GLU 121 HG2 0.02 0.01 0.07 -0.04 2.34 2.41 1rk7A11 GLU 121 HG3 -0.01 -0.06 0.01 -0.04 2.34 2.23 1rk7A11 LYS 122 H 0.24 0.36 -0.60 -0.55 8.42 7.86 1rk7A11 LYS 122 HA 0.16 0.10 0.29 -0.75 4.32 4.12 1rk7A11 LYS 122 HB2 0.06 0.01 -0.54 -0.04 1.87 1.35 1rk7A11 LYS 122 HB3 0.03 0.06 -0.04 -0.04 1.79 1.80 1rk7A11 LYS 122 HG2 0.07 -0.07 0.17 -0.04 1.46 1.59 1rk7A11 LYS 122 HG3 0.04 0.09 0.23 -0.04 1.46 1.78 1rk7A11 LYS 122 HD2 0.02 0.03 0.08 -0.04 1.69 1.77 1rk7A11 LYS 122 HD3 0.01 -0.00 0.08 -0.04 1.68 1.73 1rk7A11 LYS 122 HE2 0.01 -0.08 0.06 -0.04 2.99 2.94 1rk7A11 LYS 122 HE3 0.03 0.02 0.05 -0.04 2.99 3.05 1rk7A11 ALA 123 H 0.02 0.21 0.07 -0.55 8.40 8.15 1rk7A11 ALA 123 HA 0.04 0.06 0.57 -0.75 4.34 4.25 1rk7A11 ALA 123 HB3 -0.06 0.05 -0.08 -0.04 1.41 1.28 1rk7A11 ASP 124 H -0.04 0.16 0.03 -0.55 8.40 8.00 1rk7A11 ASP 124 HA -0.08 0.15 0.50 -0.75 4.63 4.44 1rk7A11 ASP 124 HB2 -0.18 0.04 0.04 -0.04 2.71 2.56 1rk7A11 ASP 124 HB3 -0.25 -0.10 0.00 -0.04 2.70 2.31 1rk7A11 ASP 125 H -0.06 -0.02 -0.30 -0.55 8.40 7.47 1rk7A11 ASP 125 HA -0.05 0.04 0.18 -0.75 4.63 4.05 1rk7A11 ASP 125 HB2 -0.04 0.03 -0.40 -0.04 2.71 2.26 1rk7A11 ASP 125 HB3 -0.05 0.09 -0.00 -0.04 2.70 2.70 1rk7A11 LEU 126 H -0.10 -0.10 -0.30 -0.55 8.37 7.33 1rk7A11 LEU 126 HA -0.11 -0.02 0.20 -0.75 4.35 3.66 1rk7A11 LEU 126 HB2 -0.04 0.13 -0.37 -0.04 1.64 1.32 1rk7A11 LEU 126 HB3 -0.04 0.07 0.17 -0.04 1.64 1.79 1rk7A11 LEU 126 HG -0.05 -0.14 -0.01 -0.04 1.64 1.39 1rk7A11 LEU 126 HD13 -0.03 0.02 -0.06 -0.04 0.93 0.82 1rk7A11 LEU 126 HD23 -0.03 0.01 0.05 -0.04 0.89 0.87 1rk7A11 GLY 127 H -0.11 0.17 -0.96 -0.55 8.43 6.98 1rk7A11 GLY 127 HA2 -0.07 -0.12 0.22 -0.51 4.01 3.52 1rk7A11 GLY 127 HA3 -0.05 0.21 0.70 -0.51 4.01 4.36 1rk7A11 LYS 128 H -0.05 -0.00 0.07 -0.55 8.42 7.88 1rk7A11 LYS 128 HA -0.03 0.17 0.42 -0.75 4.32 4.12 1rk7A11 LYS 128 HB2 -0.04 -0.06 0.06 -0.04 1.87 1.79 1rk7A11 LYS 128 HB3 -0.03 -0.31 0.12 -0.04 1.79 1.53 1rk7A11 LYS 128 HG2 -0.03 0.08 0.02 -0.04 1.46 1.50 1rk7A11 LYS 128 HG3 -0.03 0.14 -0.06 -0.04 1.46 1.47 1rk7A11 LYS 128 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.65 1rk7A11 LYS 128 HD3 -0.02 -0.14 -0.03 -0.04 1.68 1.45 1rk7A11 LYS 128 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 1rk7A11 LYS 128 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 1rk7A11 GLY 129 H -0.02 -0.16 0.05 -0.55 8.43 7.75 1rk7A11 GLY 129 HA2 -0.01 0.09 0.23 -0.51 4.01 3.81 1rk7A11 GLY 129 HA3 -0.01 0.21 0.63 -0.51 4.01 4.32 1rk7A11 GLY 130 H -0.02 -0.09 0.07 -0.55 8.43 7.86 1rk7A11 GLY 130 HA2 -0.01 0.20 0.35 -0.51 4.01 4.04 1rk7A11 GLY 130 HA3 -0.01 -0.07 0.38 -0.51 4.01 3.80 1rk7A11 ASN 131 H -0.01 0.28 0.18 -0.55 8.53 8.44 1rk7A11 ASN 131 HA -0.01 0.16 0.83 -0.75 4.76 4.99 1rk7A11 ASN 131 HB2 -0.01 0.06 0.01 -0.04 2.88 2.90 1rk7A11 ASN 131 HB3 -0.01 0.17 -0.07 -0.04 2.79 2.85 1rk7A11 ASN 131 HD21 -0.01 0.08 -0.09 -0.04 7.03 6.97 1rk7A11 ASN 131 HD22 -0.00 0.04 0.02 -0.04 7.74 7.75 1rk7A11 GLU 132 H -0.01 0.21 0.07 -0.55 8.60 8.32 1rk7A11 GLU 132 HA -0.01 0.13 0.29 -0.75 4.29 3.95 1rk7A11 GLU 132 HB2 -0.01 0.00 -0.35 -0.04 2.09 1.69 1rk7A11 GLU 132 HB3 -0.01 0.09 0.28 -0.04 1.99 2.31 1rk7A11 GLU 132 HG2 -0.00 -0.00 0.14 -0.04 2.34 2.43 1rk7A11 GLU 132 HG3 -0.00 0.02 0.02 -0.04 2.34 2.34 1rk7A11 GLN 133 H -0.02 -0.11 -0.65 -0.55 8.47 7.14 1rk7A11 GLN 133 HA -0.03 0.39 0.98 -0.75 4.36 4.94 1rk7A11 GLN 133 HB2 -0.02 0.05 0.01 -0.04 2.15 2.15 1rk7A11 GLN 133 HB3 -0.03 -0.08 0.04 -0.04 2.02 1.91 1rk7A11 GLN 133 HG2 -0.01 0.09 -0.00 -0.04 2.40 2.43 1rk7A11 GLN 133 HG3 -0.02 -0.05 0.04 -0.04 2.39 2.31 1rk7A11 GLN 133 HE21 -0.01 -0.11 0.08 -0.04 6.97 6.88 1rk7A11 GLN 133 HE22 -0.00 0.10 -0.02 -0.04 7.69 7.73 1rk7A11 SER 134 H -0.03 0.16 -0.04 -0.55 8.46 8.01 1rk7A11 SER 134 HA -0.04 -0.03 0.33 -0.75 4.49 3.99 1rk7A11 SER 134 HB2 -0.04 0.06 0.05 -0.04 3.95 3.98 1rk7A11 SER 134 HB3 -0.03 -0.01 0.04 -0.04 3.93 3.89 1rk7A11 THR 135 H -0.02 -0.15 -0.36 -0.55 8.28 7.21 1rk7A11 THR 135 HA 0.00 0.22 0.36 -0.75 4.39 4.22 1rk7A11 THR 135 HB -0.01 0.19 0.04 -0.04 4.32 4.50 1rk7A11 THR 135 HG23 -0.01 0.01 0.00 -0.04 1.22 1.19 1rk7A11 LYS 136 H -0.06 -0.08 -1.00 -0.55 8.42 6.72 1rk7A11 LYS 136 HA -0.18 0.31 0.85 -0.75 4.32 4.55 1rk7A11 LYS 136 HB2 -0.09 -0.04 -0.18 -0.04 1.87 1.52 1rk7A11 LYS 136 HB3 -0.20 -0.00 -0.10 -0.04 1.79 1.44 1rk7A11 LYS 136 HG2 -0.12 0.16 -0.03 -0.04 1.46 1.44 1rk7A11 LYS 136 HG3 -0.05 -0.03 -0.13 -0.04 1.46 1.21 1rk7A11 LYS 136 HD2 -0.11 -0.05 -0.13 -0.04 1.69 1.36 1rk7A11 LYS 136 HD3 -0.09 0.02 -0.16 -0.04 1.68 1.40 1rk7A11 LYS 136 HE2 0.04 0.04 -0.08 -0.04 2.99 2.94 1rk7A11 LYS 136 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 1rk7A11 THR 137 H -0.11 0.45 0.10 -0.55 8.28 8.16 1rk7A11 THR 137 HA -0.08 0.29 0.91 -0.75 4.39 4.75 1rk7A11 THR 137 HB -0.22 -0.06 0.08 -0.04 4.32 4.07 1rk7A11 THR 137 HG23 -0.20 0.08 -0.18 -0.04 1.22 0.87 1rk7A11 GLY 138 H -0.09 -0.03 0.14 -0.55 8.43 7.90 1rk7A11 GLY 138 HA2 -0.06 0.06 0.42 -0.51 4.01 3.92 1rk7A11 GLY 138 HA3 -0.08 0.07 0.46 -0.51 4.01 3.95 1rk7A11 ASN 139 H -0.05 0.11 -0.22 -0.55 8.53 7.82 1rk7A11 ASN 139 HA -0.03 0.05 0.25 -0.75 4.76 4.27 1rk7A11 ASN 139 HB2 -0.03 -0.22 -0.16 -0.04 2.88 2.43 1rk7A11 ASN 139 HB3 -0.03 0.20 0.16 -0.04 2.79 3.09 1rk7A11 ASN 139 HD21 -0.01 0.09 0.07 -0.04 7.03 7.13 1rk7A11 ASN 139 HD22 -0.01 0.04 0.01 -0.04 7.74 7.75 1rk7A11 ALA 140 H -0.07 -0.20 -0.39 -0.55 8.40 7.20 1rk7A11 ALA 140 HA -0.01 0.12 0.30 -0.75 4.34 3.99 1rk7A11 ALA 140 HB3 -0.01 0.07 -0.25 -0.04 1.41 1.17 1rk7A11 GLY 141 H -0.15 -0.05 -0.21 -0.55 8.43 7.47 1rk7A11 GLY 141 HA2 -0.49 -0.02 0.18 -0.51 4.01 3.17 1rk7A11 GLY 141 HA3 -0.70 0.03 0.24 -0.51 4.01 3.07 1rk7A11 SER 142 H 0.23 -0.12 0.17 -0.55 8.46 8.18 1rk7A11 SER 142 HA 0.10 0.19 1.01 -0.75 4.49 5.03 1rk7A11 SER 142 HB2 0.05 0.12 0.09 -0.04 3.95 4.17 1rk7A11 SER 142 HB3 0.08 -0.23 0.27 -0.04 3.93 4.01 1rk7A11 ARG 143 H 0.11 0.18 0.06 -0.55 8.46 8.26 1rk7A11 ARG 143 HA -0.33 0.09 0.31 -0.75 4.34 3.66 1rk7A11 ARG 143 HB2 -0.13 0.02 0.12 -0.04 1.90 1.87 1rk7A11 ARG 143 HB3 -0.10 0.01 0.02 -0.04 1.80 1.69 1rk7A11 ARG 143 HG2 -0.63 -0.14 0.11 -0.04 1.67 0.97 1rk7A11 ARG 143 HG3 -1.33 0.00 0.04 -0.04 1.67 0.34 1rk7A11 ARG 143 HD2 -0.09 -0.04 -0.11 -0.04 3.22 2.94 1rk7A11 ARG 143 HD3 -0.13 0.31 -0.02 -0.04 3.22 3.35 1rk7A11 LEU 144 H -0.24 0.15 0.09 -0.55 8.37 7.82 1rk7A11 LEU 144 HA -0.07 0.19 0.78 -0.75 4.35 4.50 1rk7A11 LEU 144 HB2 -0.10 -0.06 0.11 -0.04 1.64 1.55 1rk7A11 LEU 144 HB3 -0.06 -0.16 0.20 -0.04 1.64 1.58 1rk7A11 LEU 144 HG -0.05 0.50 -0.64 -0.04 1.64 1.41 1rk7A11 LEU 144 HD13 -0.09 -0.02 -0.45 -0.04 0.93 0.32 1rk7A11 LEU 144 HD23 -0.04 -0.03 -0.03 -0.04 0.89 0.75 1rk7A11 ALA 145 H -0.07 0.07 0.13 -0.55 8.40 7.99 1rk7A11 ALA 145 HA -0.03 0.11 0.23 -0.75 4.34 3.89 1rk7A11 ALA 145 HB3 -0.04 -0.02 -0.01 -0.04 1.41 1.29 1rk7A11 CYS 146 H -0.03 0.34 -0.04 -0.55 8.50 8.22 1rk7A11 CYS 146 HA 0.01 0.12 0.63 -0.75 4.58 4.58 1rk7A11 CYS 146 HB2 -0.00 0.00 0.04 -0.04 2.97 2.97 1rk7A11 CYS 146 HB3 0.08 0.10 -0.10 -0.04 2.97 3.00 1rk7A11 GLY 147 H -0.05 0.14 -0.32 -0.55 8.43 7.65 1rk7A11 GLY 147 HA2 -0.07 0.20 0.07 -0.51 4.01 3.70 1rk7A11 GLY 147 HA3 -0.07 0.03 0.11 -0.51 4.01 3.57 1rk7A11 VAL 148 H -0.08 0.70 0.20 -0.55 8.24 8.50 1rk7A11 VAL 148 HA -0.15 0.15 0.53 -0.75 4.13 3.91 1rk7A11 VAL 148 HB -0.08 0.00 0.10 -0.04 2.12 2.09 1rk7A11 VAL 148 HG13 -0.10 -0.02 -0.18 -0.04 0.97 0.62 1rk7A11 VAL 148 HG23 -0.10 0.01 -0.24 -0.04 0.95 0.58 1rk7A11 ILE 149 H -0.26 0.39 0.23 -0.55 8.25 8.06 1rk7A11 ILE 149 HA -0.24 0.26 0.47 -0.75 4.18 3.92 1rk7A11 ILE 149 HB -0.45 -0.07 0.01 -0.04 1.89 1.33 1rk7A11 ILE 149 HG12 -1.52 -0.01 -0.22 -0.04 1.49 -0.30 1rk7A11 ILE 149 HG13 -0.47 0.11 -0.17 -0.04 1.21 0.64 1rk7A11 ILE 149 HG23 -0.41 -0.02 -0.25 -0.04 0.93 0.22 1rk7A11 ILE 149 HD13 -0.62 -0.02 -0.28 -0.04 0.88 -0.08 1rk7A11 GLY 150 H -0.13 0.64 0.40 -0.55 8.43 8.81 1rk7A11 GLY 150 HA2 -0.08 0.08 0.89 -0.51 4.01 4.39 1rk7A11 GLY 150 HA3 -0.07 0.07 0.32 -0.51 4.01 3.82 1rk7A11 ILE 151 H -0.04 0.10 0.15 -0.55 8.25 7.90 1rk7A11 ILE 151 HA -0.02 0.00 0.33 -0.75 4.18 3.74 1rk7A11 ILE 151 HB -0.02 -0.02 0.10 -0.04 1.89 1.91 1rk7A11 ILE 151 HG12 -0.03 -0.03 0.10 -0.04 1.49 1.49 1rk7A11 ILE 151 HG13 -0.01 0.03 0.03 -0.04 1.21 1.21 1rk7A11 ILE 151 HG23 -0.01 0.00 -0.04 -0.04 0.93 0.84 1rk7A11 ILE 151 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.79 1rk7A11 ALA 152 H -0.01 0.25 0.28 -0.55 8.40 8.38 1rk7A11 ALA 152 HA -0.01 0.14 0.94 -0.75 4.34 4.65 1rk7A11 ALA 152 HB3 -0.01 -0.04 0.04 -0.04 1.41 1.36 1rk7A11 GLN 153 H 0.00 0.09 0.06 -0.55 8.47 8.08 1rk7A11 GLN 153 HA 0.01 0.17 0.36 -0.75 4.36 4.15 1rk7A11 GLN 153 HB2 0.01 0.04 0.07 -0.04 2.15 2.23 1rk7A11 GLN 153 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 1rk7A11 GLN 153 HG2 0.01 -0.04 0.08 -0.04 2.40 2.41 1rk7A11 GLN 153 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 1rk7A11 GLN 153 HE21 0.01 0.01 0.02 -0.04 6.97 6.96 1rk7A11 GLN 153 HE22 0.01 0.01 0.01 -0.04 7.69 7.68