============================================================================= 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 -2.557 0.735 -4.585 -99.200 -91.000 TRP 32 1.040 -4.622 -6.502 0.385 -99.200 -91.000 TRP6 32 1.020 -5.609 -7.032 -1.679 -99.200 -91.000 HIS 43 0.900 3.984 3.980 12.332 -99.200 -91.000 PHE 45 1.000 -3.385 7.501 3.565 -99.200 -91.000 HIS 46 0.900 -0.179 4.150 0.973 -99.200 -91.000 HIS 48 0.900 7.748 10.477 -2.137 -99.200 -91.000 HIS 63 0.900 9.789 20.659 -5.863 -99.200 -91.000 PHE 64 1.000 7.000 15.910 0.757 -99.200 -91.000 HIS 71 0.900 -2.809 19.676 11.974 -99.200 -91.000 HIS 80 0.900 -5.415 13.496 -2.452 -99.200 -91.000 HIS 110 0.900 -6.207 12.063 -10.778 -99.200 -91.000 HIS 120 0.900 4.660 10.384 6.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rk7A8 ALA 1 HA 0.05 -0.09 0.06 -0.75 4.34 3.59 1rk7A8 ALA 1 HB3 0.03 0.00 0.03 -0.04 1.41 1.42 1rk7A8 THR 2 H 0.04 0.24 0.12 -0.55 8.28 8.13 1rk7A8 THR 2 HA 0.03 0.13 0.82 -0.75 4.39 4.61 1rk7A8 THR 2 HB 0.03 -0.05 0.12 -0.04 4.32 4.37 1rk7A8 THR 2 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 1rk7A8 LYS 3 H 0.03 0.22 0.21 -0.55 8.42 8.33 1rk7A8 LYS 3 HA 0.03 0.23 0.85 -0.75 4.32 4.67 1rk7A8 LYS 3 HB2 0.07 0.01 -0.01 -0.04 1.87 1.89 1rk7A8 LYS 3 HB3 0.03 0.02 0.09 -0.04 1.79 1.88 1rk7A8 LYS 3 HG2 -0.08 -0.05 -0.14 -0.04 1.46 1.15 1rk7A8 LYS 3 HG3 0.09 -0.02 -0.06 -0.04 1.46 1.43 1rk7A8 LYS 3 HD2 -0.01 -0.04 -0.24 -0.04 1.69 1.37 1rk7A8 LYS 3 HD3 -0.10 0.09 -0.17 -0.04 1.68 1.47 1rk7A8 LYS 3 HE2 0.15 -0.01 -0.05 -0.04 2.99 3.04 1rk7A8 LYS 3 HE3 0.07 0.01 -0.05 -0.04 2.99 2.98 1rk7A8 ALA 4 H 0.00 0.34 0.10 -0.55 8.40 8.29 1rk7A8 ALA 4 HA -0.02 0.20 0.82 -0.75 4.34 4.59 1rk7A8 ALA 4 HB3 0.00 0.01 -0.28 -0.04 1.41 1.10 1rk7A8 VAL 5 H -0.04 0.93 0.31 -0.55 8.24 8.89 1rk7A8 VAL 5 HA -0.10 0.15 0.91 -0.75 4.13 4.35 1rk7A8 VAL 5 HB -0.04 -0.00 -0.08 -0.04 2.12 1.96 1rk7A8 VAL 5 HG13 -0.07 0.01 -0.08 -0.04 0.97 0.79 1rk7A8 VAL 5 HG23 -0.03 0.04 -0.14 -0.04 0.95 0.78 1rk7A8 ALA 6 H -0.07 0.40 0.19 -0.55 8.40 8.37 1rk7A8 ALA 6 HA -0.04 0.27 0.81 -0.75 4.34 4.62 1rk7A8 ALA 6 HB3 -0.03 -0.03 -0.45 -0.04 1.41 0.85 1rk7A8 VAL 7 H -0.03 0.25 0.02 -0.55 8.24 7.93 1rk7A8 VAL 7 HA -0.03 0.12 0.74 -0.75 4.13 4.21 1rk7A8 VAL 7 HB -0.02 0.14 0.08 -0.04 2.12 2.29 1rk7A8 VAL 7 HG13 -0.02 -0.01 -0.02 -0.04 0.97 0.89 1rk7A8 VAL 7 HG23 -0.02 -0.00 0.10 -0.04 0.95 0.99 1rk7A8 LEU 8 H -0.03 0.22 0.10 -0.55 8.37 8.11 1rk7A8 LEU 8 HA -0.03 -0.14 0.13 -0.75 4.35 3.56 1rk7A8 LEU 8 HB2 -0.03 -0.00 0.05 -0.04 1.64 1.62 1rk7A8 LEU 8 HB3 -0.03 -0.08 -0.12 -0.04 1.64 1.37 1rk7A8 LEU 8 HG -0.05 0.01 0.01 -0.04 1.64 1.57 1rk7A8 LEU 8 HD13 -0.04 -0.05 -0.02 -0.04 0.93 0.78 1rk7A8 LEU 8 HD23 -0.06 0.00 -0.02 -0.04 0.89 0.78 1rk7A8 LYS 9 H -0.02 -0.33 -0.02 -0.55 8.42 7.50 1rk7A8 LYS 9 HA -0.01 0.26 0.60 -0.75 4.32 4.41 1rk7A8 LYS 9 HB2 -0.01 0.06 0.11 -0.04 1.87 1.99 1rk7A8 LYS 9 HB3 -0.01 -0.10 0.01 -0.04 1.79 1.65 1rk7A8 LYS 9 HG2 -0.01 0.07 0.06 -0.04 1.46 1.54 1rk7A8 LYS 9 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 1rk7A8 LYS 9 HD2 -0.01 -0.04 -0.27 -0.04 1.69 1.33 1rk7A8 LYS 9 HD3 -0.01 0.09 -0.13 -0.04 1.68 1.59 1rk7A8 LYS 9 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1rk7A8 LYS 9 HE3 -0.01 -0.01 -0.10 -0.04 2.99 2.83 1rk7A8 GLY 10 H -0.02 -0.33 -0.02 -0.55 8.43 7.53 1rk7A8 GLY 10 HA2 -0.02 -0.28 0.20 -0.51 4.01 3.40 1rk7A8 GLY 10 HA3 -0.01 0.64 0.15 -0.51 4.01 4.28 1rk7A8 ASP 11 H -0.02 -0.05 -0.12 -0.55 8.40 7.66 1rk7A8 ASP 11 HA -0.01 0.15 0.26 -0.75 4.63 4.28 1rk7A8 ASP 11 HB2 -0.01 -0.12 0.08 -0.04 2.71 2.61 1rk7A8 ASP 11 HB3 -0.01 -0.04 -0.04 -0.04 2.70 2.57 1rk7A8 GLY 12 H -0.01 -0.17 -0.70 -0.55 8.43 7.01 1rk7A8 GLY 12 HA2 -0.00 0.14 0.36 -0.51 4.01 4.00 1rk7A8 GLY 12 HA3 -0.00 -0.00 0.30 -0.51 4.01 3.79 1rk7A8 PRO 13 HA 0.00 0.17 0.58 -0.51 4.44 4.68 1rk7A8 PRO 13 HB2 0.00 -0.04 0.14 -0.04 2.28 2.35 1rk7A8 PRO 13 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 1rk7A8 PRO 13 HG2 -0.00 -0.11 0.01 -0.04 2.03 1.89 1rk7A8 PRO 13 HG3 0.00 0.10 0.05 -0.04 2.03 2.14 1rk7A8 PRO 13 HD2 -0.01 -0.13 0.08 -0.04 3.68 3.58 1rk7A8 PRO 13 HD3 -0.00 0.19 0.06 -0.04 3.65 3.86 1rk7A8 VAL 14 H -0.01 -0.03 -0.00 -0.55 8.24 7.64 1rk7A8 VAL 14 HA -0.01 0.07 -0.00 -0.75 4.13 3.43 1rk7A8 VAL 14 HB -0.02 -0.17 0.03 -0.04 2.12 1.91 1rk7A8 VAL 14 HG13 -0.03 -0.07 -0.15 -0.04 0.97 0.69 1rk7A8 VAL 14 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.75 1rk7A8 GLN 15 H -0.01 -0.19 0.04 -0.55 8.47 7.76 1rk7A8 GLN 15 HA -0.01 0.10 0.16 -0.75 4.36 3.85 1rk7A8 GLN 15 HB2 -0.00 0.37 -0.35 -0.04 2.15 2.13 1rk7A8 GLN 15 HB3 -0.00 -0.14 0.23 -0.04 2.02 2.07 1rk7A8 GLN 15 HG2 -0.01 0.10 0.07 -0.04 2.40 2.52 1rk7A8 GLN 15 HG3 -0.01 0.18 0.14 -0.04 2.39 2.66 1rk7A8 GLN 15 HE21 -0.00 0.07 0.06 -0.04 6.97 7.06 1rk7A8 GLN 15 HE22 -0.00 -0.10 0.04 -0.04 7.69 7.59 1rk7A8 GLY 16 H -0.02 -0.04 0.12 -0.55 8.43 7.95 1rk7A8 GLY 16 HA2 -0.00 0.22 0.79 -0.51 4.01 4.51 1rk7A8 GLY 16 HA3 -0.01 0.11 0.26 -0.51 4.01 3.86 1rk7A8 ILE 17 H -0.02 0.20 0.27 -0.55 8.25 8.15 1rk7A8 ILE 17 HA -0.04 0.20 0.85 -0.75 4.18 4.44 1rk7A8 ILE 17 HB -0.01 -0.03 0.03 -0.04 1.89 1.83 1rk7A8 ILE 17 HG12 -0.01 0.34 -0.43 -0.04 1.49 1.35 1rk7A8 ILE 17 HG13 -0.00 -0.20 -0.52 -0.04 1.21 0.44 1rk7A8 ILE 17 HG23 -0.03 0.00 -0.07 -0.04 0.93 0.79 1rk7A8 ILE 17 HD13 0.01 0.01 -0.08 -0.04 0.88 0.77 1rk7A8 ILE 18 H -0.08 0.65 0.36 -0.55 8.25 8.63 1rk7A8 ILE 18 HA -0.23 0.13 1.33 -0.75 4.18 4.65 1rk7A8 ILE 18 HB -0.14 -0.11 -0.02 -0.04 1.89 1.58 1rk7A8 ILE 18 HG12 -0.29 0.26 -0.27 -0.04 1.49 1.16 1rk7A8 ILE 18 HG13 -0.24 -0.10 -0.17 -0.04 1.21 0.67 1rk7A8 ILE 18 HG23 -0.06 0.00 0.10 -0.04 0.93 0.92 1rk7A8 ILE 18 HD13 0.02 -0.00 -0.38 -0.04 0.88 0.48 1rk7A8 ASN 19 H -0.71 0.53 0.46 -0.55 8.53 8.26 1rk7A8 ASN 19 HA -0.22 0.15 1.05 -0.75 4.76 4.98 1rk7A8 ASN 19 HB2 -1.37 -0.05 0.04 -0.04 2.88 1.46 1rk7A8 ASN 19 HB3 -0.39 0.19 0.19 -0.04 2.79 2.73 1rk7A8 ASN 19 HD21 -0.30 0.01 -0.02 -0.04 7.03 6.67 1rk7A8 ASN 19 HD22 0.07 -0.01 -0.05 -0.04 7.74 7.71 1rk7A8 PHE 20 H -0.09 0.43 0.16 -0.55 8.34 8.29 1rk7A8 PHE 20 HA -0.21 0.32 0.96 -0.75 4.62 4.94 1rk7A8 PHE 20 HB2 -0.12 -0.10 -0.05 -0.04 3.15 2.84 1rk7A8 PHE 20 HB3 -0.07 0.01 0.04 -0.04 3.06 3.01 1rk7A8 PHE 20 HD2 -0.08 -0.02 -0.33 -0.04 7.28 6.81 1rk7A8 PHE 20 HE2 0.00 -0.01 -0.12 -0.04 7.38 7.22 1rk7A8 PHE 20 HZ 0.10 0.01 -0.07 -0.04 7.32 7.32 1rk7A8 GLU 21 H -0.13 0.48 0.17 -0.55 8.60 8.57 1rk7A8 GLU 21 HA 0.07 0.34 1.01 -0.75 4.29 4.95 1rk7A8 GLU 21 HB2 0.13 -0.02 0.01 -0.04 2.09 2.17 1rk7A8 GLU 21 HB3 0.43 0.03 0.08 -0.04 1.99 2.48 1rk7A8 GLU 21 HG2 0.16 -0.12 -0.12 -0.04 2.34 2.21 1rk7A8 GLU 21 HG3 0.11 0.03 -0.21 -0.04 2.34 2.23 1rk7A8 GLN 22 H 0.09 0.31 -0.07 -0.55 8.47 8.25 1rk7A8 GLN 22 HA 0.09 0.12 0.97 -0.75 4.36 4.78 1rk7A8 GLN 22 HB2 0.10 -0.07 -0.12 -0.04 2.15 2.02 1rk7A8 GLN 22 HB3 0.07 0.04 0.17 -0.04 2.02 2.27 1rk7A8 GLN 22 HG2 0.06 0.02 -0.13 -0.04 2.40 2.31 1rk7A8 GLN 22 HG3 0.07 0.10 -0.41 -0.04 2.39 2.11 1rk7A8 GLN 22 HE21 0.06 -0.02 -0.00 -0.04 6.97 6.96 1rk7A8 GLN 22 HE22 0.04 -0.03 0.08 -0.04 7.69 7.74 1rk7A8 LYS 23 H 0.09 0.12 -0.17 -0.55 8.42 7.91 1rk7A8 LYS 23 HA 0.05 0.17 0.52 -0.75 4.32 4.30 1rk7A8 LYS 23 HB2 0.07 -0.03 0.13 -0.04 1.87 2.00 1rk7A8 LYS 23 HB3 0.04 0.02 0.18 -0.04 1.79 1.98 1rk7A8 LYS 23 HG2 0.06 0.04 -0.04 -0.04 1.46 1.48 1rk7A8 LYS 23 HG3 0.08 -0.04 -0.01 -0.04 1.46 1.45 1rk7A8 LYS 23 HD2 0.05 0.00 0.01 -0.04 1.69 1.71 1rk7A8 LYS 23 HD3 0.04 -0.02 0.03 -0.04 1.68 1.68 1rk7A8 LYS 23 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 1rk7A8 LYS 23 HE3 0.04 0.06 0.03 -0.04 2.99 3.07 1rk7A8 GLU 24 H 0.04 0.91 0.21 -0.55 8.60 9.22 1rk7A8 GLU 24 HA 0.03 0.18 0.74 -0.75 4.29 4.48 1rk7A8 GLU 24 HB2 0.04 0.13 -0.23 -0.04 2.09 1.99 1rk7A8 GLU 24 HB3 0.03 -0.15 -0.02 -0.04 1.99 1.81 1rk7A8 GLU 24 HG2 0.03 0.25 0.03 -0.04 2.34 2.60 1rk7A8 GLU 24 HG3 0.03 0.04 -0.16 -0.04 2.34 2.21 1rk7A8 SER 25 H 0.02 0.18 0.10 -0.55 8.46 8.21 1rk7A8 SER 25 HA 0.02 0.13 0.49 -0.75 4.49 4.38 1rk7A8 SER 25 HB2 0.02 0.01 0.20 -0.04 3.95 4.13 1rk7A8 SER 25 HB3 0.02 0.04 0.17 -0.04 3.93 4.11 1rk7A8 ASN 26 H 0.03 0.87 -0.03 -0.55 8.53 8.86 1rk7A8 ASN 26 HA 0.03 0.04 0.34 -0.75 4.76 4.41 1rk7A8 ASN 26 HB2 0.02 0.08 -0.36 -0.04 2.88 2.58 1rk7A8 ASN 26 HB3 0.02 0.00 0.30 -0.04 2.79 3.08 1rk7A8 ASN 26 HD21 0.02 -0.02 -0.09 -0.04 7.03 6.89 1rk7A8 ASN 26 HD22 0.02 -0.03 0.02 -0.04 7.74 7.70 1rk7A8 GLY 27 H 0.03 -0.14 -0.62 -0.55 8.43 7.16 1rk7A8 GLY 27 HA2 0.03 0.14 0.45 -0.51 4.01 4.12 1rk7A8 GLY 27 HA3 0.03 -0.04 0.25 -0.51 4.01 3.73 1rk7A8 PRO 28 HA 0.05 0.28 0.59 -0.51 4.44 4.86 1rk7A8 PRO 28 HB2 0.04 -0.07 -0.44 -0.04 2.28 1.77 1rk7A8 PRO 28 HB3 0.04 -0.05 -0.46 -0.04 2.02 1.51 1rk7A8 PRO 28 HG2 0.03 0.01 -0.06 -0.04 2.03 1.97 1rk7A8 PRO 28 HG3 0.03 0.03 -0.02 -0.04 2.03 2.03 1rk7A8 PRO 28 HD2 0.03 0.03 0.11 -0.04 3.68 3.80 1rk7A8 PRO 28 HD3 0.03 0.11 0.13 -0.04 3.65 3.88 1rk7A8 VAL 29 H 0.08 0.79 0.30 -0.55 8.24 8.87 1rk7A8 VAL 29 HA 0.09 0.09 0.74 -0.75 4.13 4.30 1rk7A8 VAL 29 HB 0.18 -0.09 0.00 -0.04 2.12 2.18 1rk7A8 VAL 29 HG13 0.22 -0.01 -0.40 -0.04 0.97 0.73 1rk7A8 VAL 29 HG23 0.12 0.02 -0.14 -0.04 0.95 0.92 1rk7A8 LYS 30 H 0.10 0.71 0.43 -0.55 8.42 9.11 1rk7A8 LYS 30 HA 0.09 0.13 0.66 -0.75 4.32 4.44 1rk7A8 LYS 30 HB2 0.20 0.08 0.20 -0.04 1.87 2.30 1rk7A8 LYS 30 HB3 0.45 -0.09 0.12 -0.04 1.79 2.22 1rk7A8 LYS 30 HG2 0.08 0.01 -0.08 -0.04 1.46 1.44 1rk7A8 LYS 30 HG3 0.07 -0.00 -0.10 -0.04 1.46 1.39 1rk7A8 LYS 30 HD2 0.10 -0.06 -0.04 -0.04 1.69 1.65 1rk7A8 LYS 30 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 1rk7A8 LYS 30 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.87 1rk7A8 LYS 30 HE3 0.04 0.03 -0.10 -0.04 2.99 2.91 1rk7A8 VAL 31 H -0.02 0.73 0.49 -0.55 8.24 8.89 1rk7A8 VAL 31 HA -0.72 0.17 0.82 -0.75 4.13 3.64 1rk7A8 VAL 31 HB -0.09 -0.08 0.16 -0.04 2.12 2.07 1rk7A8 VAL 31 HG13 -0.27 -0.01 -0.10 -0.04 0.97 0.55 1rk7A8 VAL 31 HG23 -0.30 0.00 -0.09 -0.04 0.95 0.52 1rk7A8 TRP 32 H -0.45 0.61 0.36 -0.55 7.97 7.94 1rk7A8 TRP 32 HA -0.11 -0.04 0.26 -0.75 4.62 3.98 1rk7A8 TRP 32 HB2 -0.06 0.30 0.28 -0.04 3.23 3.71 1rk7A8 TRP 32 HB3 -0.09 -0.04 -0.38 -0.04 3.23 2.68 1rk7A8 TRP 32 HD1 -0.04 0.05 -0.11 -0.04 7.22 7.08 1rk7A8 TRP 32 HE1 -0.02 -0.01 -0.05 -0.04 10.20 10.07 1rk7A8 TRP 32 HE3 -0.09 0.04 -0.21 -0.04 7.59 7.29 1rk7A8 TRP 32 HZ2 -0.01 0.00 -0.03 -0.04 7.44 7.36 1rk7A8 TRP 32 HZ3 -0.03 -0.03 0.03 -0.04 7.13 7.05 1rk7A8 TRP 32 HH2 -0.01 -0.02 -0.03 -0.04 7.19 7.10 1rk7A8 GLY 33 H 0.14 0.18 0.36 -0.55 8.43 8.57 1rk7A8 GLY 33 HA2 -0.10 0.18 0.73 -0.51 4.01 4.31 1rk7A8 GLY 33 HA3 -0.14 -0.06 0.59 -0.51 4.01 3.90 1rk7A8 SER 34 H -0.04 0.30 0.15 -0.55 8.46 8.33 1rk7A8 SER 34 HA 0.02 0.28 0.70 -0.75 4.49 4.74 1rk7A8 SER 34 HB2 0.05 0.08 -0.16 -0.04 3.95 3.88 1rk7A8 SER 34 HB3 0.02 -0.10 -0.04 -0.04 3.93 3.77 1rk7A8 ILE 35 H 0.02 0.24 0.00 -0.55 8.25 7.96 1rk7A8 ILE 35 HA -0.01 0.01 0.80 -0.75 4.18 4.22 1rk7A8 ILE 35 HB -0.01 0.17 0.08 -0.04 1.89 2.09 1rk7A8 ILE 35 HG12 -0.05 -0.12 -0.05 -0.04 1.49 1.24 1rk7A8 ILE 35 HG13 -0.04 0.22 0.04 -0.04 1.21 1.39 1rk7A8 ILE 35 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.74 1rk7A8 ILE 35 HD13 -0.09 0.00 -0.26 -0.04 0.88 0.49 1rk7A8 LYS 36 H 0.00 0.23 -0.11 -0.55 8.42 7.99 1rk7A8 LYS 36 HA 0.02 0.04 0.54 -0.75 4.32 4.16 1rk7A8 LYS 36 HB2 0.02 0.12 -0.06 -0.04 1.87 1.90 1rk7A8 LYS 36 HB3 0.02 -0.10 -0.09 -0.04 1.79 1.58 1rk7A8 LYS 36 HG2 0.01 -0.09 -0.15 -0.04 1.46 1.19 1rk7A8 LYS 36 HG3 0.01 0.16 -0.06 -0.04 1.46 1.53 1rk7A8 LYS 36 HD2 0.01 0.17 0.01 -0.04 1.69 1.84 1rk7A8 LYS 36 HD3 0.01 0.00 -0.04 -0.04 1.68 1.62 1rk7A8 LYS 36 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.89 1rk7A8 LYS 36 HE3 0.02 -0.17 -0.07 -0.04 2.99 2.72 1rk7A8 GLY 37 H 0.03 0.11 -0.06 -0.55 8.43 7.96 1rk7A8 GLY 37 HA2 0.01 0.17 0.14 -0.51 4.01 3.83 1rk7A8 GLY 37 HA3 0.00 -0.06 0.06 -0.51 4.01 3.51 1rk7A8 LEU 38 H 0.02 0.04 -0.04 -0.55 8.37 7.84 1rk7A8 LEU 38 HA 0.03 0.15 0.43 -0.75 4.35 4.21 1rk7A8 LEU 38 HB2 0.15 0.01 0.17 -0.04 1.64 1.93 1rk7A8 LEU 38 HB3 0.15 0.15 0.20 -0.04 1.64 2.10 1rk7A8 LEU 38 HG -0.10 -0.09 -0.06 -0.04 1.64 1.35 1rk7A8 LEU 38 HD13 -0.10 -0.01 -0.07 -0.04 0.93 0.71 1rk7A8 LEU 38 HD23 -0.76 0.05 -0.09 -0.04 0.89 0.04 1rk7A8 THR 39 H 0.30 0.31 0.12 -0.55 8.28 8.46 1rk7A8 THR 39 HA 0.06 0.00 0.37 -0.75 4.39 4.08 1rk7A8 THR 39 HB 0.04 0.05 -0.08 -0.04 4.32 4.30 1rk7A8 THR 39 HG23 0.05 0.02 -0.17 -0.04 1.22 1.08 1rk7A8 GLU 40 H 0.03 0.10 -0.08 -0.55 8.60 8.11 1rk7A8 GLU 40 HA 0.02 -0.14 0.19 -0.75 4.29 3.60 1rk7A8 GLU 40 HB2 0.00 0.21 -0.05 -0.04 2.09 2.22 1rk7A8 GLU 40 HB3 0.02 -0.17 -0.12 -0.04 1.99 1.68 1rk7A8 GLU 40 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1rk7A8 GLU 40 HG3 0.01 -0.05 0.07 -0.04 2.34 2.33 1rk7A8 GLY 41 H -0.07 0.00 0.38 -0.55 8.43 8.19 1rk7A8 GLY 41 HA2 -0.08 0.02 0.39 -0.51 4.01 3.84 1rk7A8 GLY 41 HA3 -0.14 0.14 0.55 -0.51 4.01 4.05 1rk7A8 LEU 42 H -0.13 0.09 0.22 -0.55 8.37 8.00 1rk7A8 LEU 42 HA -0.08 0.18 0.60 -0.75 4.35 4.29 1rk7A8 LEU 42 HB2 -0.05 -0.03 0.15 -0.04 1.64 1.67 1rk7A8 LEU 42 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.56 1rk7A8 LEU 42 HG -0.01 0.06 -0.04 -0.04 1.64 1.61 1rk7A8 LEU 42 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.85 1rk7A8 LEU 42 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 1rk7A8 HIS 43 H 0.08 0.26 0.30 -0.55 8.41 8.50 1rk7A8 HIS 43 HA 0.08 0.05 0.48 -0.75 4.63 4.48 1rk7A8 HIS 43 HB2 0.09 0.17 0.07 -0.04 3.26 3.55 1rk7A8 HIS 43 HB3 0.12 -0.11 0.02 -0.04 3.20 3.19 1rk7A8 HIS 43 HD2 0.05 -0.08 -0.13 -0.04 6.97 6.76 1rk7A8 HIS 43 HE1 0.04 0.06 0.18 -0.04 7.75 7.99 1rk7A8 GLY 44 H 0.27 0.25 0.00 -0.55 8.43 8.41 1rk7A8 GLY 44 HA2 0.11 0.12 0.47 -0.51 4.01 4.19 1rk7A8 GLY 44 HA3 0.05 0.09 0.46 -0.51 4.01 4.10 1rk7A8 PHE 45 H 0.47 0.15 0.25 -0.55 8.34 8.67 1rk7A8 PHE 45 HA 0.20 0.18 0.76 -0.75 4.62 5.01 1rk7A8 PHE 45 HB2 0.09 -0.11 0.13 -0.04 3.15 3.22 1rk7A8 PHE 45 HB3 0.08 0.13 -0.18 -0.04 3.06 3.05 1rk7A8 PHE 45 HD2 0.02 0.13 -0.34 -0.04 7.28 7.05 1rk7A8 PHE 45 HE2 0.00 0.06 -0.12 -0.04 7.38 7.28 1rk7A8 PHE 45 HZ 0.02 0.03 -0.08 -0.04 7.32 7.25 1rk7A8 HIS 46 H -0.47 0.12 -0.04 -0.55 8.41 7.47 1rk7A8 HIS 46 HA 0.02 0.51 0.88 -0.75 4.63 5.28 1rk7A8 HIS 46 HB2 -0.04 -0.19 0.11 -0.04 3.26 3.10 1rk7A8 HIS 46 HB3 -0.07 -0.01 -0.26 -0.04 3.20 2.82 1rk7A8 HIS 46 HD2 -0.52 -0.02 -0.05 -0.04 6.97 6.33 1rk7A8 HIS 46 HE1 0.09 0.02 -0.06 -0.04 7.75 7.75 1rk7A8 VAL 47 H 0.17 0.46 -0.10 -0.55 8.24 8.21 1rk7A8 VAL 47 HA 0.05 0.11 0.57 -0.75 4.13 4.10 1rk7A8 VAL 47 HB 0.23 0.10 -0.29 -0.04 2.12 2.12 1rk7A8 VAL 47 HG13 0.14 -0.03 -0.14 -0.04 0.97 0.89 1rk7A8 VAL 47 HG23 0.14 -0.02 -0.54 -0.04 0.95 0.49 1rk7A8 HIS 48 H -0.01 0.26 -0.05 -0.55 8.41 8.06 1rk7A8 HIS 48 HA 0.29 0.02 0.45 -0.75 4.63 4.64 1rk7A8 HIS 48 HB2 0.16 -0.07 0.11 -0.04 3.26 3.42 1rk7A8 HIS 48 HB3 0.12 0.08 -0.41 -0.04 3.20 2.94 1rk7A8 HIS 48 HD2 -0.01 0.02 -0.13 -0.04 6.97 6.81 1rk7A8 HIS 48 HE1 -0.10 0.02 0.01 -0.04 7.75 7.63 1rk7A8 GLU 49 H 0.11 0.01 0.05 -0.55 8.60 8.23 1rk7A8 GLU 49 HA 0.02 -0.01 0.24 -0.75 4.29 3.78 1rk7A8 GLU 49 HB2 -0.01 -0.21 -0.15 -0.04 2.09 1.68 1rk7A8 GLU 49 HB3 -0.05 0.14 0.10 -0.04 1.99 2.13 1rk7A8 GLU 49 HG2 -0.01 0.26 -0.10 -0.04 2.34 2.45 1rk7A8 GLU 49 HG3 0.01 -0.01 -0.27 -0.04 2.34 2.04 1rk7A8 GLU 50 H 0.02 -0.09 0.01 -0.55 8.60 8.00 1rk7A8 GLU 50 HA -0.06 0.03 0.35 -0.75 4.29 3.86 1rk7A8 GLU 50 HB2 -0.02 0.05 0.02 -0.04 2.09 2.09 1rk7A8 GLU 50 HB3 0.00 -0.04 0.09 -0.04 1.99 2.00 1rk7A8 GLU 50 HG2 0.00 -0.11 0.14 -0.04 2.34 2.33 1rk7A8 GLU 50 HG3 -0.03 0.07 -0.09 -0.04 2.34 2.25 1rk7A8 GLU 51 H -0.08 0.06 0.11 -0.55 8.60 8.15 1rk7A8 GLU 51 HA -0.07 0.02 0.38 -0.75 4.29 3.86 1rk7A8 GLU 51 HB2 -0.06 0.15 0.06 -0.04 2.09 2.19 1rk7A8 GLU 51 HB3 -0.07 -0.04 0.05 -0.04 1.99 1.89 1rk7A8 GLU 51 HG2 -0.07 0.02 -0.10 -0.04 2.34 2.15 1rk7A8 GLU 51 HG3 -0.07 -0.04 -0.47 -0.04 2.34 1.72 1rk7A8 ASP 52 H -0.06 0.24 0.14 -0.55 8.40 8.18 1rk7A8 ASP 52 HA -0.05 0.09 0.35 -0.75 4.63 4.26 1rk7A8 ASP 52 HB2 -0.06 0.15 -0.51 -0.04 2.71 2.25 1rk7A8 ASP 52 HB3 -0.04 -0.23 -0.19 -0.04 2.70 2.20 1rk7A8 ASN 53 H -0.04 0.22 -0.00 -0.55 8.53 8.15 1rk7A8 ASN 53 HA -0.04 0.22 0.90 -0.75 4.76 5.09 1rk7A8 ASN 53 HB2 -0.04 0.01 0.14 -0.04 2.88 2.95 1rk7A8 ASN 53 HB3 -0.03 0.04 0.18 -0.04 2.79 2.93 1rk7A8 ASN 53 HD21 -0.03 0.00 0.02 -0.04 7.03 6.98 1rk7A8 ASN 53 HD22 -0.04 0.01 -0.02 -0.04 7.74 7.65 1rk7A8 THR 54 H -0.03 -0.03 -0.14 -0.55 8.28 7.53 1rk7A8 THR 54 HA -0.02 0.17 0.61 -0.75 4.39 4.39 1rk7A8 THR 54 HB -0.03 0.12 -0.09 -0.04 4.32 4.28 1rk7A8 THR 54 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.08 1rk7A8 ALA 55 H -0.02 0.06 -0.06 -0.55 8.40 7.84 1rk7A8 ALA 55 HA -0.02 -0.00 0.32 -0.75 4.34 3.88 1rk7A8 ALA 55 HB3 -0.01 0.03 -0.19 -0.04 1.41 1.20 1rk7A8 GLY 56 H -0.02 0.11 0.08 -0.55 8.43 8.06 1rk7A8 GLY 56 HA2 0.02 0.24 0.79 -0.51 4.01 4.55 1rk7A8 GLY 56 HA3 -0.02 0.10 0.31 -0.51 4.01 3.89 1rk7A8 CYS 57 H -0.00 0.07 0.03 -0.55 8.50 8.05 1rk7A8 CYS 57 HA 0.03 0.16 0.57 -0.75 4.58 4.59 1rk7A8 CYS 57 HB2 -0.01 -0.07 0.12 -0.04 2.97 2.97 1rk7A8 CYS 57 HB3 -0.00 0.08 0.21 -0.04 2.97 3.22 1rk7A8 THR 58 H 0.02 0.25 -0.72 -0.55 8.28 7.28 1rk7A8 THR 58 HA -0.01 0.26 0.78 -0.75 4.39 4.67 1rk7A8 THR 58 HB -0.00 -0.05 -0.37 -0.04 4.32 3.85 1rk7A8 THR 58 HG23 -0.01 -0.01 -0.33 -0.04 1.22 0.83 1rk7A8 SER 59 H -0.01 0.06 -0.02 -0.55 8.46 7.95 1rk7A8 SER 59 HA -0.09 -0.09 0.32 -0.75 4.49 3.88 1rk7A8 SER 59 HB2 -0.06 0.00 0.03 -0.04 3.95 3.88 1rk7A8 SER 59 HB3 -0.05 -0.02 -0.12 -0.04 3.93 3.70 1rk7A8 ALA 60 H -0.04 -0.01 -0.08 -0.55 8.40 7.73 1rk7A8 ALA 60 HA -0.02 0.19 0.60 -0.75 4.34 4.35 1rk7A8 ALA 60 HB3 -0.01 0.01 -0.13 -0.04 1.41 1.24 1rk7A8 GLY 61 H -0.06 -0.06 -0.04 -0.55 8.43 7.73 1rk7A8 GLY 61 HA2 -0.02 0.07 0.32 -0.51 4.01 3.86 1rk7A8 GLY 61 HA3 -0.01 0.22 0.79 -0.51 4.01 4.50 1rk7A8 PRO 62 HA -0.22 0.10 0.58 -0.51 4.44 4.39 1rk7A8 PRO 62 HB2 -1.78 -0.06 0.04 -0.04 2.28 0.44 1rk7A8 PRO 62 HB3 -0.65 0.06 0.08 -0.04 2.02 1.47 1rk7A8 PRO 62 HG2 0.13 0.05 0.12 -0.04 2.03 2.29 1rk7A8 PRO 62 HG3 -0.12 0.03 0.09 -0.04 2.03 1.99 1rk7A8 PRO 62 HD2 -0.01 0.17 0.19 -0.04 3.68 3.99 1rk7A8 PRO 62 HD3 -0.08 0.04 0.18 -0.04 3.65 3.76 1rk7A8 HIS 63 H -0.08 0.19 0.11 -0.55 8.41 8.09 1rk7A8 HIS 63 HA -0.01 0.22 0.88 -0.75 4.63 4.96 1rk7A8 HIS 63 HB2 -0.04 0.05 0.05 -0.04 3.26 3.28 1rk7A8 HIS 63 HB3 -0.03 0.00 0.21 -0.04 3.20 3.33 1rk7A8 HIS 63 HD2 0.03 0.07 0.03 -0.04 6.97 7.06 1rk7A8 HIS 63 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 1rk7A8 PHE 64 H -0.38 0.15 -0.38 -0.55 8.34 7.18 1rk7A8 PHE 64 HA 0.10 -0.21 0.38 -0.75 4.62 4.13 1rk7A8 PHE 64 HB2 0.03 0.07 -0.07 -0.04 3.15 3.15 1rk7A8 PHE 64 HB3 0.06 -0.05 0.04 -0.04 3.06 3.07 1rk7A8 PHE 64 HD2 0.06 0.02 -0.01 -0.04 7.28 7.31 1rk7A8 PHE 64 HE2 0.05 0.11 0.07 -0.04 7.38 7.57 1rk7A8 PHE 64 HZ -0.00 -0.01 0.02 -0.04 7.32 7.28 1rk7A8 ASN 65 H 0.19 -0.05 0.23 -0.55 8.53 8.35 1rk7A8 ASN 65 HA 0.12 0.34 0.71 -0.75 4.76 5.17 1rk7A8 ASN 65 HB2 0.06 0.01 0.17 -0.04 2.88 3.08 1rk7A8 ASN 65 HB3 0.06 -0.15 0.07 -0.04 2.79 2.73 1rk7A8 ASN 65 HD21 0.02 0.01 0.01 -0.04 7.03 7.02 1rk7A8 ASN 65 HD22 0.03 0.07 0.04 -0.04 7.74 7.84 1rk7A8 PRO 66 HA 0.06 0.06 0.46 -0.51 4.44 4.50 1rk7A8 PRO 66 HB2 0.04 0.04 0.24 -0.04 2.28 2.56 1rk7A8 PRO 66 HB3 0.05 0.05 0.11 -0.04 2.02 2.18 1rk7A8 PRO 66 HG2 0.05 0.04 0.09 -0.04 2.03 2.17 1rk7A8 PRO 66 HG3 0.07 0.07 0.10 -0.04 2.03 2.23 1rk7A8 PRO 66 HD2 0.06 0.10 0.14 -0.04 3.68 3.93 1rk7A8 PRO 66 HD3 0.10 0.27 0.27 -0.04 3.65 4.25 1rk7A8 LEU 67 H 0.06 0.46 -0.20 -0.55 8.37 8.14 1rk7A8 LEU 67 HA 0.03 0.30 0.91 -0.75 4.35 4.84 1rk7A8 LEU 67 HB2 0.03 -0.05 -0.12 -0.04 1.64 1.46 1rk7A8 LEU 67 HB3 0.03 -0.00 -0.16 -0.04 1.64 1.47 1rk7A8 LEU 67 HG 0.02 0.02 -0.02 -0.04 1.64 1.62 1rk7A8 LEU 67 HD13 0.02 -0.02 -0.34 -0.04 0.93 0.55 1rk7A8 LEU 67 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 1rk7A8 SER 68 H 0.06 0.15 0.17 -0.55 8.46 8.29 1rk7A8 SER 68 HA 0.05 -0.20 0.45 -0.75 4.49 4.03 1rk7A8 SER 68 HB2 0.03 0.08 0.21 -0.04 3.95 4.24 1rk7A8 SER 68 HB3 0.00 0.20 -0.05 -0.04 3.93 4.05 1rk7A8 ARG 69 H 0.03 -0.07 -0.84 -0.55 8.46 7.02 1rk7A8 ARG 69 HA 0.02 -0.02 0.24 -0.75 4.34 3.83 1rk7A8 ARG 69 HB2 0.01 0.51 0.30 -0.04 1.90 2.68 1rk7A8 ARG 69 HB3 0.01 -0.08 0.07 -0.04 1.80 1.76 1rk7A8 ARG 69 HG2 0.02 -0.08 -0.03 -0.04 1.67 1.53 1rk7A8 ARG 69 HG3 0.02 0.18 -0.07 -0.04 1.67 1.77 1rk7A8 ARG 69 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1rk7A8 ARG 69 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.13 1rk7A8 LYS 70 H 0.00 1.03 0.37 -0.55 8.42 9.27 1rk7A8 LYS 70 HA 0.01 -0.04 0.32 -0.75 4.32 3.85 1rk7A8 LYS 70 HB2 0.02 -0.02 -0.44 -0.04 1.87 1.38 1rk7A8 LYS 70 HB3 0.04 0.04 0.09 -0.04 1.79 1.91 1rk7A8 LYS 70 HG2 0.02 0.10 0.16 -0.04 1.46 1.69 1rk7A8 LYS 70 HG3 0.01 0.12 0.25 -0.04 1.46 1.80 1rk7A8 LYS 70 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1rk7A8 LYS 70 HD3 0.01 -0.09 0.04 -0.04 1.68 1.61 1rk7A8 LYS 70 HE2 -0.00 -0.13 -0.02 -0.04 2.99 2.80 1rk7A8 LYS 70 HE3 0.00 0.07 0.03 -0.04 2.99 3.05 1rk7A8 HIS 71 H 0.10 0.56 0.28 -0.55 8.41 8.81 1rk7A8 HIS 71 HA -0.04 -0.01 0.26 -0.75 4.63 4.09 1rk7A8 HIS 71 HB2 -0.03 0.19 0.11 -0.04 3.26 3.48 1rk7A8 HIS 71 HB3 -0.03 -0.08 0.17 -0.04 3.20 3.22 1rk7A8 HIS 71 HD2 -0.04 -0.06 -0.06 -0.04 6.97 6.77 1rk7A8 HIS 71 HE1 -0.02 -0.00 -0.12 -0.04 7.75 7.56 1rk7A8 GLY 72 H -0.47 0.16 0.11 -0.55 8.43 7.69 1rk7A8 GLY 72 HA2 -0.32 0.11 0.43 -0.51 4.01 3.72 1rk7A8 GLY 72 HA3 -0.19 -0.10 0.32 -0.51 4.01 3.54 1rk7A8 GLY 73 H -0.14 -0.06 -0.06 -0.55 8.43 7.62 1rk7A8 GLY 73 HA2 -0.15 0.19 0.62 -0.51 4.01 4.16 1rk7A8 GLY 73 HA3 -0.12 0.05 0.33 -0.51 4.01 3.76 1rk7A8 PRO 74 HA -0.13 0.24 0.61 -0.51 4.44 4.65 1rk7A8 PRO 74 HB2 -0.07 0.04 0.02 -0.04 2.28 2.24 1rk7A8 PRO 74 HB3 -0.08 0.01 0.13 -0.04 2.02 2.04 1rk7A8 PRO 74 HG2 -0.05 0.07 0.09 -0.04 2.03 2.09 1rk7A8 PRO 74 HG3 -0.05 0.04 0.09 -0.04 2.03 2.06 1rk7A8 PRO 74 HD2 -0.07 0.07 0.15 -0.04 3.68 3.78 1rk7A8 PRO 74 HD3 -0.08 0.15 0.18 -0.04 3.65 3.86 1rk7A8 LYS 75 H -0.07 0.11 -0.17 -0.55 8.42 7.73 1rk7A8 LYS 75 HA -0.06 0.04 0.41 -0.75 4.32 3.96 1rk7A8 LYS 75 HB2 -0.05 0.27 0.11 -0.04 1.87 2.15 1rk7A8 LYS 75 HB3 -0.04 -0.05 -0.05 -0.04 1.79 1.61 1rk7A8 LYS 75 HG2 -0.03 -0.05 -0.11 -0.04 1.46 1.24 1rk7A8 LYS 75 HG3 -0.03 0.02 0.01 -0.04 1.46 1.43 1rk7A8 LYS 75 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 1rk7A8 LYS 75 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.59 1rk7A8 LYS 75 HE2 -0.02 -0.01 -0.19 -0.04 2.99 2.74 1rk7A8 LYS 75 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 1rk7A8 ASP 76 H -0.04 -0.14 0.11 -0.55 8.40 7.78 1rk7A8 ASP 76 HA -0.02 0.14 0.42 -0.75 4.63 4.42 1rk7A8 ASP 76 HB2 -0.05 -0.12 -0.43 -0.04 2.71 2.08 1rk7A8 ASP 76 HB3 -0.04 0.05 -0.11 -0.04 2.70 2.56 1rk7A8 GLU 77 H -0.05 -0.03 0.12 -0.55 8.60 8.08 1rk7A8 GLU 77 HA -0.01 0.29 0.96 -0.75 4.29 4.77 1rk7A8 GLU 77 HB2 -0.06 -0.14 0.07 -0.04 2.09 1.92 1rk7A8 GLU 77 HB3 -0.05 0.16 -0.05 -0.04 1.99 2.01 1rk7A8 GLU 77 HG2 0.01 0.26 -0.05 -0.04 2.34 2.52 1rk7A8 GLU 77 HG3 0.00 -0.08 0.10 -0.04 2.34 2.31 1rk7A8 GLU 78 H -0.03 -0.22 -0.04 -0.55 8.60 7.76 1rk7A8 GLU 78 HA 0.00 0.01 0.30 -0.75 4.29 3.86 1rk7A8 GLU 78 HB2 0.01 -0.03 -0.35 -0.04 2.09 1.68 1rk7A8 GLU 78 HB3 0.02 0.15 0.43 -0.04 1.99 2.54 1rk7A8 GLU 78 HG2 0.05 -0.05 -0.07 -0.04 2.34 2.23 1rk7A8 GLU 78 HG3 0.04 0.01 -0.06 -0.04 2.34 2.29 1rk7A8 ARG 79 H -0.00 0.68 -0.00 -0.55 8.46 8.58 1rk7A8 ARG 79 HA 0.01 -0.15 0.46 -0.75 4.34 3.90 1rk7A8 ARG 79 HB2 -0.08 -0.18 -0.29 -0.04 1.90 1.31 1rk7A8 ARG 79 HB3 -0.09 0.17 0.10 -0.04 1.80 1.94 1rk7A8 ARG 79 HG2 -0.08 -0.07 -0.28 -0.04 1.67 1.19 1rk7A8 ARG 79 HG3 -0.04 -0.14 -0.02 -0.04 1.67 1.43 1rk7A8 ARG 79 HD2 -0.09 0.49 -0.03 -0.04 3.22 3.55 1rk7A8 ARG 79 HD3 -0.16 -0.18 -0.13 -0.04 3.22 2.70 1rk7A8 HIS 80 H 0.11 -0.13 0.02 -0.55 8.41 7.86 1rk7A8 HIS 80 HA 0.01 0.27 0.65 -0.75 4.63 4.80 1rk7A8 HIS 80 HB2 -0.00 0.20 -0.36 -0.04 3.26 3.06 1rk7A8 HIS 80 HB3 0.02 -0.09 -0.09 -0.04 3.20 3.00 1rk7A8 HIS 80 HD2 0.01 0.01 -0.03 -0.04 6.97 6.91 1rk7A8 HIS 80 HE1 0.06 -0.03 -0.04 -0.04 7.75 7.69 1rk7A8 VAL 81 H 0.12 0.02 0.07 -0.55 8.24 7.90 1rk7A8 VAL 81 HA 0.16 0.22 0.76 -0.75 4.13 4.50 1rk7A8 VAL 81 HB 0.10 -0.20 0.25 -0.04 2.12 2.22 1rk7A8 VAL 81 HG13 0.24 0.09 0.04 -0.04 0.97 1.30 1rk7A8 VAL 81 HG23 0.07 0.03 -0.15 -0.04 0.95 0.86 1rk7A8 GLY 82 H 0.07 0.04 0.20 -0.55 8.43 8.19 1rk7A8 GLY 82 HA2 0.06 0.07 0.47 -0.51 4.01 4.11 1rk7A8 GLY 82 HA3 -0.05 0.10 0.37 -0.51 4.01 3.92 1rk7A8 ASP 83 H 0.06 0.01 -0.07 -0.55 8.40 7.86 1rk7A8 ASP 83 HA 0.23 0.16 0.57 -0.75 4.63 4.84 1rk7A8 ASP 83 HB2 -0.04 0.11 -0.04 -0.04 2.71 2.70 1rk7A8 ASP 83 HB3 0.04 -0.08 0.21 -0.04 2.70 2.83 1rk7A8 LEU 84 H -0.15 0.16 0.04 -0.55 8.37 7.87 1rk7A8 LEU 84 HA -0.24 0.29 0.46 -0.75 4.35 4.11 1rk7A8 LEU 84 HB2 -0.15 0.03 -0.49 -0.04 1.64 0.99 1rk7A8 LEU 84 HB3 -1.27 -0.16 -0.05 -0.04 1.64 0.12 1rk7A8 LEU 84 HG -0.27 0.36 0.26 -0.04 1.64 1.95 1rk7A8 LEU 84 HD13 -0.34 -0.04 0.04 -0.04 0.93 0.56 1rk7A8 LEU 84 HD23 -0.38 -0.02 -0.08 -0.04 0.89 0.37 1rk7A8 GLY 85 H -1.62 0.01 0.06 -0.55 8.43 6.33 1rk7A8 GLY 85 HA2 -0.27 0.26 0.82 -0.51 4.01 4.31 1rk7A8 GLY 85 HA3 -0.46 0.02 0.29 -0.51 4.01 3.35 1rk7A8 ASN 86 H 0.09 0.25 0.13 -0.55 8.53 8.46 1rk7A8 ASN 86 HA 0.19 0.37 0.96 -0.75 4.76 5.52 1rk7A8 ASN 86 HB2 0.04 -0.01 0.04 -0.04 2.88 2.91 1rk7A8 ASN 86 HB3 0.06 -0.07 -0.01 -0.04 2.79 2.74 1rk7A8 ASN 86 HD21 0.01 -0.02 -0.10 -0.04 7.03 6.88 1rk7A8 ASN 86 HD22 -0.00 -0.15 -0.19 -0.04 7.74 7.36 1rk7A8 VAL 87 H 0.22 0.86 0.35 -0.55 8.24 9.12 1rk7A8 VAL 87 HA 0.14 0.16 0.98 -0.75 4.13 4.65 1rk7A8 VAL 87 HB 0.12 0.04 -0.08 -0.04 2.12 2.15 1rk7A8 VAL 87 HG13 0.19 0.00 -0.21 -0.04 0.97 0.91 1rk7A8 VAL 87 HG23 0.21 0.01 -0.08 -0.04 0.95 1.05 1rk7A8 THR 88 H 0.07 0.21 0.22 -0.55 8.28 8.23 1rk7A8 THR 88 HA 0.00 0.42 1.06 -0.75 4.39 5.12 1rk7A8 THR 88 HB 0.03 0.01 0.11 -0.04 4.32 4.42 1rk7A8 THR 88 HG23 -0.01 0.04 -0.03 -0.04 1.22 1.18 1rk7A8 ALA 89 H -0.00 0.21 0.27 -0.55 8.40 8.33 1rk7A8 ALA 89 HA 0.07 0.16 0.22 -0.75 4.34 4.04 1rk7A8 ALA 89 HB3 0.08 -0.01 -0.19 -0.04 1.41 1.25 1rk7A8 ASP 90 H 0.04 0.05 -0.19 -0.55 8.40 7.75 1rk7A8 ASP 90 HA 0.02 0.24 0.59 -0.75 4.63 4.73 1rk7A8 ASP 90 HB2 0.02 0.17 0.16 -0.04 2.71 3.02 1rk7A8 ASP 90 HB3 0.03 -0.26 0.26 -0.04 2.70 2.69 1rk7A8 LYS 91 H 0.02 0.04 0.16 -0.55 8.42 8.09 1rk7A8 LYS 91 HA 0.01 0.24 0.77 -0.75 4.32 4.59 1rk7A8 LYS 91 HB2 0.01 0.07 0.16 -0.04 1.87 2.07 1rk7A8 LYS 91 HB3 0.01 0.03 -0.16 -0.04 1.79 1.64 1rk7A8 LYS 91 HG2 0.01 -0.07 -0.07 -0.04 1.46 1.28 1rk7A8 LYS 91 HG3 0.01 0.03 -0.05 -0.04 1.46 1.42 1rk7A8 LYS 91 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1rk7A8 LYS 91 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1rk7A8 LYS 91 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1rk7A8 LYS 91 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 1rk7A8 ASP 92 H 0.03 -0.19 0.11 -0.55 8.40 7.80 1rk7A8 ASP 92 HA 0.02 0.31 0.63 -0.75 4.63 4.83 1rk7A8 ASP 92 HB2 0.02 -0.06 -0.14 -0.04 2.71 2.49 1rk7A8 ASP 92 HB3 0.02 -0.03 0.12 -0.04 2.70 2.77 1rk7A8 GLY 93 H 0.04 0.07 -0.12 -0.55 8.43 7.87 1rk7A8 GLY 93 HA2 0.10 0.05 -0.08 -0.51 4.01 3.57 1rk7A8 GLY 93 HA3 0.07 0.19 0.09 -0.51 4.01 3.85 1rk7A8 VAL 94 H 0.04 -0.02 -0.68 -0.55 8.24 7.03 1rk7A8 VAL 94 HA 0.03 0.11 -0.14 -0.75 4.13 3.38 1rk7A8 VAL 94 HB 0.03 -0.12 0.15 -0.04 2.12 2.14 1rk7A8 VAL 94 HG13 0.03 0.03 -0.15 -0.04 0.97 0.84 1rk7A8 VAL 94 HG23 0.02 0.04 -0.06 -0.04 0.95 0.91 1rk7A8 ALA 95 H 0.05 0.84 0.53 -0.55 8.40 9.27 1rk7A8 ALA 95 HA 0.06 0.26 0.87 -0.75 4.34 4.78 1rk7A8 ALA 95 HB3 0.11 -0.02 -0.11 -0.04 1.41 1.35 1rk7A8 ASP 96 H 0.05 0.32 0.25 -0.55 8.40 8.47 1rk7A8 ASP 96 HA 0.04 0.15 0.99 -0.75 4.63 5.05 1rk7A8 ASP 96 HB2 0.09 0.24 0.30 -0.04 2.71 3.30 1rk7A8 ASP 96 HB3 0.05 -0.13 0.07 -0.04 2.70 2.65 1rk7A8 VAL 97 H 0.07 0.06 0.26 -0.55 8.24 8.07 1rk7A8 VAL 97 HA 0.07 0.25 0.94 -0.75 4.13 4.63 1rk7A8 VAL 97 HB -0.02 -0.06 -0.08 -0.04 2.12 1.91 1rk7A8 VAL 97 HG13 0.07 0.04 -0.01 -0.04 0.97 1.03 1rk7A8 VAL 97 HG23 -0.03 0.01 -0.38 -0.04 0.95 0.50 1rk7A8 SER 98 H 0.08 0.09 0.04 -0.55 8.46 8.12 1rk7A8 SER 98 HA 0.15 0.27 0.64 -0.75 4.49 4.80 1rk7A8 SER 98 HB2 0.00 -0.01 0.12 -0.04 3.95 4.02 1rk7A8 SER 98 HB3 0.04 0.17 0.15 -0.04 3.93 4.25 1rk7A8 ILE 99 H 0.07 0.76 0.41 -0.55 8.25 8.93 1rk7A8 ILE 99 HA 0.05 0.21 0.88 -0.75 4.18 4.57 1rk7A8 ILE 99 HB 0.10 -0.03 0.03 -0.04 1.89 1.95 1rk7A8 ILE 99 HG12 0.09 0.05 -0.01 -0.04 1.49 1.58 1rk7A8 ILE 99 HG13 0.08 0.21 -0.66 -0.04 1.21 0.80 1rk7A8 ILE 99 HG23 0.07 0.01 -0.01 -0.04 0.93 0.96 1rk7A8 ILE 99 HD13 0.17 -0.00 -0.06 -0.04 0.88 0.95 1rk7A8 GLU 100 H 0.05 0.19 0.09 -0.55 8.60 8.38 1rk7A8 GLU 100 HA 0.05 0.46 1.05 -0.75 4.29 5.09 1rk7A8 GLU 100 HB2 0.03 -0.03 0.06 -0.04 2.09 2.11 1rk7A8 GLU 100 HB3 0.04 -0.01 -0.04 -0.04 1.99 1.94 1rk7A8 GLU 100 HG2 0.04 0.04 -0.24 -0.04 2.34 2.14 1rk7A8 GLU 100 HG3 0.05 0.09 -0.26 -0.04 2.34 2.18 1rk7A8 ASP 101 H 0.07 0.41 0.16 -0.55 8.40 8.48 1rk7A8 ASP 101 HA 0.06 0.11 0.71 -0.75 4.63 4.75 1rk7A8 ASP 101 HB2 0.13 0.03 0.10 -0.04 2.71 2.94 1rk7A8 ASP 101 HB3 0.10 -0.06 0.03 -0.04 2.70 2.73 1rk7A8 SER 102 H 0.04 0.09 0.28 -0.55 8.46 8.31 1rk7A8 SER 102 HA 0.04 0.30 0.96 -0.75 4.49 5.03 1rk7A8 SER 102 HB2 0.02 0.07 0.01 -0.04 3.95 4.01 1rk7A8 SER 102 HB3 0.03 0.01 -0.02 -0.04 3.93 3.90 1rk7A8 VAL 103 H 0.03 -0.07 0.16 -0.55 8.24 7.80 1rk7A8 VAL 103 HA -0.05 0.15 0.48 -0.75 4.13 3.95 1rk7A8 VAL 103 HB 0.03 -0.05 0.09 -0.04 2.12 2.15 1rk7A8 VAL 103 HG13 -0.06 0.01 0.04 -0.04 0.97 0.92 1rk7A8 VAL 103 HG23 -0.00 0.01 0.05 -0.04 0.95 0.96 1rk7A8 ILE 104 H 0.06 -0.06 -0.69 -0.55 8.25 7.00 1rk7A8 ILE 104 HA 0.09 0.27 0.86 -0.75 4.18 4.65 1rk7A8 ILE 104 HB 0.11 0.04 -0.01 -0.04 1.89 1.99 1rk7A8 ILE 104 HG12 0.20 -0.02 -0.10 -0.04 1.49 1.53 1rk7A8 ILE 104 HG13 0.12 -0.19 -0.22 -0.04 1.21 0.88 1rk7A8 ILE 104 HG23 0.13 0.02 -0.26 -0.04 0.93 0.78 1rk7A8 ILE 104 HD13 0.21 0.04 -0.32 -0.04 0.88 0.77 1rk7A8 SER 105 H 0.08 0.62 0.21 -0.55 8.46 8.83 1rk7A8 SER 105 HA 0.08 0.14 0.51 -0.75 4.49 4.46 1rk7A8 SER 105 HB2 0.06 0.18 -0.31 -0.04 3.95 3.83 1rk7A8 SER 105 HB3 0.06 -0.10 -0.25 -0.04 3.93 3.59 1rk7A8 LEU 106 H 0.05 0.24 0.15 -0.55 8.37 8.26 1rk7A8 LEU 106 HA -0.01 -0.04 0.57 -0.75 4.35 4.12 1rk7A8 LEU 106 HB2 0.03 0.04 0.18 -0.04 1.64 1.85 1rk7A8 LEU 106 HB3 0.01 0.00 0.04 -0.04 1.64 1.65 1rk7A8 LEU 106 HG 0.05 0.11 0.08 -0.04 1.64 1.83 1rk7A8 LEU 106 HD13 0.01 0.02 -0.04 -0.04 0.93 0.88 1rk7A8 LEU 106 HD23 0.10 0.00 -0.11 -0.04 0.89 0.85 1rk7A8 SER 107 H 0.02 0.23 0.04 -0.55 8.46 8.21 1rk7A8 SER 107 HA -0.00 0.17 0.66 -0.75 4.49 4.57 1rk7A8 SER 107 HB2 0.00 -0.04 -0.16 -0.04 3.95 3.71 1rk7A8 SER 107 HB3 0.01 0.05 -0.09 -0.04 3.93 3.86 1rk7A8 GLY 108 H -0.00 0.24 -0.01 -0.55 8.43 8.11 1rk7A8 GLY 108 HA2 0.01 0.06 0.30 -0.51 4.01 3.87 1rk7A8 GLY 108 HA3 0.02 0.17 0.84 -0.51 4.01 4.53 1rk7A8 ASP 109 H 0.05 0.05 -0.03 -0.55 8.40 7.93 1rk7A8 ASP 109 HA -0.03 0.26 1.00 -0.75 4.63 5.11 1rk7A8 ASP 109 HB2 0.08 -0.02 0.04 -0.04 2.71 2.76 1rk7A8 ASP 109 HB3 0.05 0.06 -0.09 -0.04 2.70 2.67 1rk7A8 HIS 110 H 0.14 0.04 -0.06 -0.55 8.41 7.98 1rk7A8 HIS 110 HA -0.01 0.25 0.83 -0.75 4.63 4.95 1rk7A8 HIS 110 HB2 0.02 -0.01 0.09 -0.04 3.26 3.32 1rk7A8 HIS 110 HB3 0.02 -0.01 0.21 -0.04 3.20 3.37 1rk7A8 HIS 110 HD2 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1rk7A8 HIS 110 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.64 1rk7A8 SER 111 H -0.03 0.25 -0.42 -0.55 8.46 7.71 1rk7A8 SER 111 HA 0.00 0.16 0.09 -0.75 4.49 3.99 1rk7A8 SER 111 HB2 -0.04 0.07 0.06 -0.04 3.95 4.00 1rk7A8 SER 111 HB3 -0.03 -0.10 -0.10 -0.04 3.93 3.67 1rk7A8 ILE 112 H -0.05 0.36 0.37 -0.55 8.25 8.37 1rk7A8 ILE 112 HA -0.10 0.13 0.55 -0.75 4.18 4.01 1rk7A8 ILE 112 HB -0.47 -0.05 0.02 -0.04 1.89 1.35 1rk7A8 ILE 112 HG12 -0.08 -0.03 -0.21 -0.04 1.49 1.14 1rk7A8 ILE 112 HG13 -0.14 -0.01 0.05 -0.04 1.21 1.07 1rk7A8 ILE 112 HG23 0.05 -0.02 -0.16 -0.04 0.93 0.76 1rk7A8 ILE 112 HD13 -0.68 -0.01 -0.29 -0.04 0.88 -0.14 1rk7A8 ILE 113 H -0.10 0.12 -0.08 -0.55 8.25 7.64 1rk7A8 ILE 113 HA -0.15 0.14 0.49 -0.75 4.18 3.90 1rk7A8 ILE 113 HB -0.07 0.02 0.17 -0.04 1.89 1.97 1rk7A8 ILE 113 HG12 -0.09 -0.05 0.15 -0.04 1.49 1.45 1rk7A8 ILE 113 HG13 -0.06 0.05 0.11 -0.04 1.21 1.27 1rk7A8 ILE 113 HG23 -0.07 0.03 0.02 -0.04 0.93 0.87 1rk7A8 ILE 113 HD13 -0.09 0.03 -0.03 -0.04 0.88 0.75 1rk7A8 GLY 114 H -0.13 0.16 0.28 -0.55 8.43 8.20 1rk7A8 GLY 114 HA2 -0.08 -0.04 0.30 -0.51 4.01 3.68 1rk7A8 GLY 114 HA3 -0.08 0.23 0.84 -0.51 4.01 4.48 1rk7A8 ARG 115 H -0.15 0.45 0.12 -0.55 8.46 8.33 1rk7A8 ARG 115 HA -0.11 0.16 0.58 -0.75 4.34 4.21 1rk7A8 ARG 115 HB2 -0.16 -0.04 0.22 -0.04 1.90 1.88 1rk7A8 ARG 115 HB3 -0.05 0.02 0.08 -0.04 1.80 1.80 1rk7A8 ARG 115 HG2 -0.10 -0.04 -0.18 -0.04 1.67 1.31 1rk7A8 ARG 115 HG3 -0.13 -0.06 0.13 -0.04 1.67 1.57 1rk7A8 ARG 115 HD2 -0.04 -0.04 -0.04 -0.04 3.22 3.06 1rk7A8 ARG 115 HD3 -0.02 0.07 -0.07 -0.04 3.22 3.16 1rk7A8 THR 116 H -0.13 0.48 -0.21 -0.55 8.28 7.88 1rk7A8 THR 116 HA -0.04 -0.13 0.04 -0.75 4.39 3.51 1rk7A8 THR 116 HB -0.12 0.12 0.02 -0.04 4.32 4.30 1rk7A8 THR 116 HG23 0.13 0.01 -0.25 -0.04 1.22 1.07 1rk7A8 LEU 117 H 0.00 0.19 -0.23 -0.55 8.37 7.79 1rk7A8 LEU 117 HA 0.17 0.18 0.50 -0.75 4.35 4.44 1rk7A8 LEU 117 HB2 0.14 0.12 0.08 -0.04 1.64 1.94 1rk7A8 LEU 117 HB3 -0.01 0.19 0.18 -0.04 1.64 1.96 1rk7A8 LEU 117 HG -0.31 -0.01 -0.15 -0.04 1.64 1.13 1rk7A8 LEU 117 HD13 -0.60 -0.00 -0.10 -0.04 0.93 0.20 1rk7A8 LEU 117 HD23 -0.11 -0.08 -0.25 -0.04 0.89 0.41 1rk7A8 VAL 118 H 0.13 0.29 0.06 -0.55 8.24 8.16 1rk7A8 VAL 118 HA 0.00 -0.07 0.65 -0.75 4.13 3.96 1rk7A8 VAL 118 HB 0.04 0.29 -0.31 -0.04 2.12 2.10 1rk7A8 VAL 118 HG13 0.15 0.05 -0.13 -0.04 0.97 1.00 1rk7A8 VAL 118 HG23 -0.05 -0.06 -0.06 -0.04 0.95 0.74 1rk7A8 VAL 119 H -0.03 -0.02 0.03 -0.55 8.24 7.67 1rk7A8 VAL 119 HA 0.03 0.15 0.31 -0.75 4.13 3.87 1rk7A8 VAL 119 HB -0.10 0.15 -0.10 -0.04 2.12 2.03 1rk7A8 VAL 119 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.78 1rk7A8 VAL 119 HG23 -0.07 -0.04 -0.03 -0.04 0.95 0.77 1rk7A8 HIS 120 H 0.14 0.15 -0.06 -0.55 8.41 8.10 1rk7A8 HIS 120 HA 0.04 0.09 0.64 -0.75 4.63 4.64 1rk7A8 HIS 120 HB2 0.12 -0.11 0.12 -0.04 3.26 3.36 1rk7A8 HIS 120 HB3 0.10 0.22 0.06 -0.04 3.20 3.54 1rk7A8 HIS 120 HD2 0.16 -0.04 0.23 -0.04 6.97 7.28 1rk7A8 HIS 120 HE1 0.05 -0.15 0.09 -0.04 7.75 7.70 1rk7A8 GLU 121 H 0.09 0.14 0.15 -0.55 8.60 8.43 1rk7A8 GLU 121 HA -0.03 -0.02 0.30 -0.75 4.29 3.78 1rk7A8 GLU 121 HB2 0.06 0.04 0.11 -0.04 2.09 2.26 1rk7A8 GLU 121 HB3 0.08 -0.01 0.03 -0.04 1.99 2.06 1rk7A8 GLU 121 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 1rk7A8 GLU 121 HG3 0.03 0.03 -0.01 -0.04 2.34 2.35 1rk7A8 LYS 122 H 0.16 0.26 -0.09 -0.55 8.42 8.20 1rk7A8 LYS 122 HA 0.38 0.24 0.84 -0.75 4.32 5.03 1rk7A8 LYS 122 HB2 0.11 -0.03 -0.16 -0.04 1.87 1.74 1rk7A8 LYS 122 HB3 0.08 0.07 0.01 -0.04 1.79 1.91 1rk7A8 LYS 122 HG2 0.09 -0.03 0.24 -0.04 1.46 1.72 1rk7A8 LYS 122 HG3 0.08 0.01 0.06 -0.04 1.46 1.57 1rk7A8 LYS 122 HD2 0.04 0.04 0.01 -0.04 1.69 1.74 1rk7A8 LYS 122 HD3 0.04 0.02 0.04 -0.04 1.68 1.74 1rk7A8 LYS 122 HE2 0.01 -0.04 0.07 -0.04 2.99 2.98 1rk7A8 LYS 122 HE3 0.02 0.02 0.04 -0.04 2.99 3.04 1rk7A8 ALA 123 H 0.08 0.23 0.13 -0.55 8.40 8.29 1rk7A8 ALA 123 HA 0.09 -0.13 0.07 -0.75 4.34 3.62 1rk7A8 ALA 123 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.34 1rk7A8 ASP 124 H -0.01 0.15 -0.09 -0.55 8.40 7.90 1rk7A8 ASP 124 HA -0.03 0.07 0.72 -0.75 4.63 4.63 1rk7A8 ASP 124 HB2 -0.18 0.01 -0.35 -0.04 2.71 2.14 1rk7A8 ASP 124 HB3 -0.16 0.08 -0.16 -0.04 2.70 2.43 1rk7A8 ASP 125 H 0.01 -0.08 0.05 -0.55 8.40 7.84 1rk7A8 ASP 125 HA -0.02 0.18 0.35 -0.75 4.63 4.38 1rk7A8 ASP 125 HB2 -0.03 -0.11 -0.53 -0.04 2.71 2.00 1rk7A8 ASP 125 HB3 -0.04 0.02 -0.20 -0.04 2.70 2.44 1rk7A8 LEU 126 H 0.01 0.02 0.04 -0.55 8.37 7.89 1rk7A8 LEU 126 HA 0.02 0.12 0.32 -0.75 4.35 4.06 1rk7A8 LEU 126 HB2 0.01 -0.14 0.03 -0.04 1.64 1.50 1rk7A8 LEU 126 HB3 0.01 0.12 -0.05 -0.04 1.64 1.68 1rk7A8 LEU 126 HG 0.00 0.08 -0.00 -0.04 1.64 1.67 1rk7A8 LEU 126 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 1rk7A8 LEU 126 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.79 1rk7A8 GLY 127 H 0.06 -0.19 -0.24 -0.55 8.43 7.52 1rk7A8 GLY 127 HA2 0.01 -0.06 0.18 -0.51 4.01 3.63 1rk7A8 GLY 127 HA3 0.11 0.36 0.80 -0.51 4.01 4.77 1rk7A8 LYS 128 H -0.01 0.02 0.06 -0.55 8.42 7.94 1rk7A8 LYS 128 HA -0.02 0.16 0.30 -0.75 4.32 4.02 1rk7A8 LYS 128 HB2 -0.01 0.12 0.07 -0.04 1.87 2.01 1rk7A8 LYS 128 HB3 -0.01 -0.04 0.08 -0.04 1.79 1.78 1rk7A8 LYS 128 HG2 -0.04 -0.34 -0.16 -0.04 1.46 0.88 1rk7A8 LYS 128 HG3 -0.03 0.12 -0.28 -0.04 1.46 1.24 1rk7A8 LYS 128 HD2 -0.01 0.13 -0.06 -0.04 1.69 1.71 1rk7A8 LYS 128 HD3 -0.01 -0.10 -0.17 -0.04 1.68 1.36 1rk7A8 LYS 128 HE2 -0.01 0.06 -0.04 -0.04 2.99 2.95 1rk7A8 LYS 128 HE3 -0.02 -0.18 -0.08 -0.04 2.99 2.67 1rk7A8 GLY 129 H -0.11 -0.20 -0.68 -0.55 8.43 6.90 1rk7A8 GLY 129 HA2 -0.08 0.17 0.20 -0.51 4.01 3.78 1rk7A8 GLY 129 HA3 -0.06 0.14 0.44 -0.51 4.01 4.02 1rk7A8 GLY 130 H -0.12 -0.10 -0.10 -0.55 8.43 7.57 1rk7A8 GLY 130 HA2 -0.11 -0.43 0.13 -0.51 4.01 3.09 1rk7A8 GLY 130 HA3 -0.25 0.27 0.18 -0.51 4.01 3.71 1rk7A8 ASN 131 H -0.05 -0.33 0.06 -0.55 8.53 7.67 1rk7A8 ASN 131 HA -0.04 0.26 0.67 -0.75 4.76 4.91 1rk7A8 ASN 131 HB2 -0.03 -0.04 0.02 -0.04 2.88 2.79 1rk7A8 ASN 131 HB3 -0.03 0.10 -0.02 -0.04 2.79 2.81 1rk7A8 ASN 131 HD21 -0.04 -0.12 -0.34 -0.04 7.03 6.49 1rk7A8 ASN 131 HD22 -0.05 0.14 -0.37 -0.04 7.74 7.42 1rk7A8 GLU 132 H -0.02 0.28 0.07 -0.55 8.60 8.38 1rk7A8 GLU 132 HA -0.02 0.07 0.30 -0.75 4.29 3.89 1rk7A8 GLU 132 HB2 -0.01 0.08 -0.19 -0.04 2.09 1.93 1rk7A8 GLU 132 HB3 -0.01 0.06 0.21 -0.04 1.99 2.22 1rk7A8 GLU 132 HG2 -0.01 0.07 0.03 -0.04 2.34 2.39 1rk7A8 GLU 132 HG3 -0.01 -0.00 0.08 -0.04 2.34 2.36 1rk7A8 GLN 133 H -0.02 -0.44 -0.73 -0.55 8.47 6.73 1rk7A8 GLN 133 HA -0.01 0.24 0.59 -0.75 4.36 4.42 1rk7A8 GLN 133 HB2 -0.01 0.37 -0.19 -0.04 2.15 2.27 1rk7A8 GLN 133 HB3 -0.02 -0.16 0.08 -0.04 2.02 1.88 1rk7A8 GLN 133 HG2 -0.00 0.03 0.08 -0.04 2.40 2.47 1rk7A8 GLN 133 HG3 -0.00 -0.16 0.16 -0.04 2.39 2.35 1rk7A8 GLN 133 HE21 -0.00 -0.03 0.13 -0.04 6.97 7.04 1rk7A8 GLN 133 HE22 -0.01 0.18 0.51 -0.04 7.69 8.34 1rk7A8 SER 134 H -0.03 0.08 0.12 -0.55 8.46 8.08 1rk7A8 SER 134 HA -0.02 0.06 0.44 -0.75 4.49 4.22 1rk7A8 SER 134 HB2 -0.06 -0.07 0.13 -0.04 3.95 3.91 1rk7A8 SER 134 HB3 -0.06 0.13 -0.01 -0.04 3.93 3.96 1rk7A8 THR 135 H -0.04 -0.24 -0.11 -0.55 8.28 7.34 1rk7A8 THR 135 HA -0.01 0.25 0.40 -0.75 4.39 4.27 1rk7A8 THR 135 HB -0.05 -0.05 -0.46 -0.04 4.32 3.72 1rk7A8 THR 135 HG23 -0.02 -0.03 -0.16 -0.04 1.22 0.97 1rk7A8 LYS 136 H -0.02 -0.20 -0.67 -0.55 8.42 6.98 1rk7A8 LYS 136 HA -0.02 0.25 0.78 -0.75 4.32 4.57 1rk7A8 LYS 136 HB2 -0.04 -0.10 -0.12 -0.04 1.87 1.57 1rk7A8 LYS 136 HB3 -0.09 0.06 -0.11 -0.04 1.79 1.61 1rk7A8 LYS 136 HG2 -0.03 0.11 -0.07 -0.04 1.46 1.43 1rk7A8 LYS 136 HG3 -0.02 -0.09 -0.23 -0.04 1.46 1.08 1rk7A8 LYS 136 HD2 -0.02 -0.00 -0.08 -0.04 1.69 1.55 1rk7A8 LYS 136 HD3 -0.05 0.01 -0.08 -0.04 1.68 1.51 1rk7A8 LYS 136 HE2 -0.04 -0.03 -0.07 -0.04 2.99 2.81 1rk7A8 LYS 136 HE3 -0.01 0.06 -0.06 -0.04 2.99 2.94 1rk7A8 THR 137 H -0.03 -0.11 -0.31 -0.55 8.28 7.29 1rk7A8 THR 137 HA -0.07 0.24 0.69 -0.75 4.39 4.50 1rk7A8 THR 137 HB -0.06 0.05 0.05 -0.04 4.32 4.32 1rk7A8 THR 137 HG23 -0.13 0.00 -0.27 -0.04 1.22 0.79 1rk7A8 GLY 138 H -0.04 0.05 0.14 -0.55 8.43 8.03 1rk7A8 GLY 138 HA2 -0.01 -0.04 0.47 -0.51 4.01 3.92 1rk7A8 GLY 138 HA3 -0.04 0.05 0.47 -0.51 4.01 3.97 1rk7A8 ASN 139 H -0.01 0.22 -0.33 -0.55 8.53 7.86 1rk7A8 ASN 139 HA 0.00 0.05 0.27 -0.75 4.76 4.33 1rk7A8 ASN 139 HB2 -0.01 -0.18 -0.09 -0.04 2.88 2.57 1rk7A8 ASN 139 HB3 0.00 0.19 -0.10 -0.04 2.79 2.83 1rk7A8 ASN 139 HD21 0.00 -0.02 0.01 -0.04 7.03 6.97 1rk7A8 ASN 139 HD22 0.00 0.05 0.04 -0.04 7.74 7.79 1rk7A8 ALA 140 H 0.01 -0.21 -0.68 -0.55 8.40 6.97 1rk7A8 ALA 140 HA 0.06 0.14 0.42 -0.75 4.34 4.21 1rk7A8 ALA 140 HB3 0.06 0.03 -0.05 -0.04 1.41 1.40 1rk7A8 GLY 141 H 0.07 0.14 -0.02 -0.55 8.43 8.08 1rk7A8 GLY 141 HA2 0.45 0.17 0.87 -0.51 4.01 4.99 1rk7A8 GLY 141 HA3 0.16 0.00 0.34 -0.51 4.01 4.01 1rk7A8 SER 142 H 0.12 0.17 -0.03 -0.55 8.46 8.16 1rk7A8 SER 142 HA 0.05 0.09 0.56 -0.75 4.49 4.43 1rk7A8 SER 142 HB2 0.05 -0.01 -0.38 -0.04 3.95 3.56 1rk7A8 SER 142 HB3 0.03 -0.03 0.04 -0.04 3.93 3.93 1rk7A8 ARG 143 H -0.02 0.10 0.06 -0.55 8.46 8.05 1rk7A8 ARG 143 HA -0.09 -0.00 0.32 -0.75 4.34 3.81 1rk7A8 ARG 143 HB2 -0.13 -0.01 0.08 -0.04 1.90 1.80 1rk7A8 ARG 143 HB3 -0.11 0.12 -0.07 -0.04 1.80 1.70 1rk7A8 ARG 143 HG2 -0.49 0.05 -0.02 -0.04 1.67 1.17 1rk7A8 ARG 143 HG3 -0.09 0.03 0.01 -0.04 1.67 1.57 1rk7A8 ARG 143 HD2 -0.10 -0.00 0.07 -0.04 3.22 3.15 1rk7A8 ARG 143 HD3 -0.28 -0.02 0.03 -0.04 3.22 2.91 1rk7A8 LEU 144 H -0.05 0.01 0.19 -0.55 8.37 7.98 1rk7A8 LEU 144 HA -0.02 0.28 0.98 -0.75 4.35 4.84 1rk7A8 LEU 144 HB2 -0.04 -0.11 0.20 -0.04 1.64 1.65 1rk7A8 LEU 144 HB3 -0.02 -0.15 0.08 -0.04 1.64 1.50 1rk7A8 LEU 144 HG -0.01 0.25 -0.26 -0.04 1.64 1.57 1rk7A8 LEU 144 HD13 -0.02 0.01 0.05 -0.04 0.93 0.93 1rk7A8 LEU 144 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1rk7A8 ALA 145 H -0.03 0.05 0.19 -0.55 8.40 8.07 1rk7A8 ALA 145 HA -0.02 0.04 0.54 -0.75 4.34 4.15 1rk7A8 ALA 145 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 1rk7A8 CYS 146 H -0.01 -0.20 0.06 -0.55 8.50 7.80 1rk7A8 CYS 146 HA 0.02 0.18 0.32 -0.75 4.58 4.35 1rk7A8 CYS 146 HB2 0.02 0.18 -0.15 -0.04 2.97 2.97 1rk7A8 CYS 146 HB3 -0.00 0.03 -0.05 -0.04 2.97 2.91 1rk7A8 GLY 147 H -0.01 1.03 0.09 -0.55 8.43 9.00 1rk7A8 GLY 147 HA2 -0.03 0.21 0.30 -0.51 4.01 3.99 1rk7A8 GLY 147 HA3 -0.03 0.01 0.25 -0.51 4.01 3.72 1rk7A8 VAL 148 H -0.02 0.43 -0.22 -0.55 8.24 7.87 1rk7A8 VAL 148 HA -0.05 -0.10 0.21 -0.75 4.13 3.43 1rk7A8 VAL 148 HB -0.03 0.08 0.08 -0.04 2.12 2.20 1rk7A8 VAL 148 HG13 -0.06 -0.00 -0.22 -0.04 0.97 0.65 1rk7A8 VAL 148 HG23 -0.03 -0.01 -0.10 -0.04 0.95 0.77 1rk7A8 ILE 149 H -0.12 0.08 0.08 -0.55 8.25 7.74 1rk7A8 ILE 149 HA -0.08 0.13 0.29 -0.75 4.18 3.77 1rk7A8 ILE 149 HB -0.42 -0.01 0.03 -0.04 1.89 1.45 1rk7A8 ILE 149 HG12 0.09 -0.02 -0.14 -0.04 1.49 1.39 1rk7A8 ILE 149 HG13 -0.04 0.14 -0.01 -0.04 1.21 1.27 1rk7A8 ILE 149 HG23 -0.42 -0.01 -0.26 -0.04 0.93 0.19 1rk7A8 ILE 149 HD13 -0.26 -0.03 0.04 -0.04 0.88 0.59 1rk7A8 GLY 150 H -0.06 0.32 0.14 -0.55 8.43 8.28 1rk7A8 GLY 150 HA2 -0.07 0.01 0.75 -0.51 4.01 4.18 1rk7A8 GLY 150 HA3 -0.05 0.11 0.33 -0.51 4.01 3.89 1rk7A8 ILE 151 H -0.04 0.08 0.12 -0.55 8.25 7.86 1rk7A8 ILE 151 HA -0.02 0.00 0.26 -0.75 4.18 3.67 1rk7A8 ILE 151 HB -0.02 -0.03 0.09 -0.04 1.89 1.89 1rk7A8 ILE 151 HG12 -0.03 -0.07 0.06 -0.04 1.49 1.41 1rk7A8 ILE 151 HG13 -0.01 0.02 0.02 -0.04 1.21 1.19 1rk7A8 ILE 151 HG23 -0.00 -0.00 0.00 -0.04 0.93 0.89 1rk7A8 ILE 151 HD13 0.00 -0.00 -0.15 -0.04 0.88 0.68 1rk7A8 ALA 152 H -0.01 0.48 0.39 -0.55 8.40 8.72 1rk7A8 ALA 152 HA -0.01 0.17 0.95 -0.75 4.34 4.70 1rk7A8 ALA 152 HB3 -0.01 0.00 0.03 -0.04 1.41 1.39 1rk7A8 GLN 153 H -0.00 0.12 0.07 -0.55 8.47 8.11 1rk7A8 GLN 153 HA 0.00 0.26 0.76 -0.75 4.36 4.64 1rk7A8 GLN 153 HB2 -0.00 0.05 -0.17 -0.04 2.15 1.99 1rk7A8 GLN 153 HB3 -0.00 0.01 0.05 -0.04 2.02 2.03 1rk7A8 GLN 153 HG2 0.00 -0.01 0.05 -0.04 2.40 2.41 1rk7A8 GLN 153 HG3 0.00 0.03 0.05 -0.04 2.39 2.43 1rk7A8 GLN 153 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 1rk7A8 GLN 153 HE22 0.00 -0.00 0.00 -0.04 7.69 7.65