============================================================================= 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 -2.554 0.871 -3.976 -99.200 -91.000 TRP 32 1.040 -4.192 -6.742 0.654 -99.200 -91.000 TRP6 32 1.020 -4.633 -7.559 -1.502 -99.200 -91.000 HIS 43 0.900 2.214 2.798 11.051 -99.200 -91.000 PHE 45 1.000 -1.458 7.408 4.330 -99.200 -91.000 HIS 46 0.900 2.000 4.028 2.972 -99.200 -91.000 HIS 48 0.900 9.133 11.120 -1.046 -99.200 -91.000 HIS 63 0.900 11.663 21.406 -1.800 -99.200 -91.000 PHE 64 1.000 8.282 16.591 3.800 -99.200 -91.000 HIS 71 0.900 -0.701 23.415 12.959 -99.200 -91.000 HIS 80 0.900 -6.896 17.184 3.320 -99.200 -91.000 HIS 110 0.900 -8.846 9.244 -12.997 -99.200 -91.000 HIS 120 0.900 6.593 9.716 6.926 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rk7A23 ALA 1 HA 0.03 -0.06 0.12 -0.75 4.34 3.68 1rk7A23 ALA 1 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 1rk7A23 THR 2 H 0.04 0.12 0.12 -0.55 8.28 8.01 1rk7A23 THR 2 HA 0.04 0.22 0.78 -0.75 4.39 4.66 1rk7A23 THR 2 HB 0.03 -0.07 0.05 -0.04 4.32 4.29 1rk7A23 THR 2 HG23 0.02 -0.00 0.04 -0.04 1.22 1.23 1rk7A23 LYS 3 H 0.04 0.23 0.13 -0.55 8.42 8.26 1rk7A23 LYS 3 HA 0.07 0.25 1.01 -0.75 4.32 4.90 1rk7A23 LYS 3 HB2 0.10 0.00 -0.07 -0.04 1.87 1.86 1rk7A23 LYS 3 HB3 0.06 -0.00 0.12 -0.04 1.79 1.92 1rk7A23 LYS 3 HG2 0.01 0.18 -0.28 -0.04 1.46 1.32 1rk7A23 LYS 3 HG3 0.17 -0.02 -0.09 -0.04 1.46 1.49 1rk7A23 LYS 3 HD2 0.04 -0.08 -0.04 -0.04 1.69 1.56 1rk7A23 LYS 3 HD3 0.04 0.03 -0.10 -0.04 1.68 1.61 1rk7A23 LYS 3 HE2 0.16 -0.00 -0.04 -0.04 2.99 3.07 1rk7A23 LYS 3 HE3 0.08 0.00 -0.03 -0.04 2.99 3.00 1rk7A23 ALA 4 H 0.06 1.03 0.21 -0.55 8.40 9.16 1rk7A23 ALA 4 HA -0.04 0.09 0.51 -0.75 4.34 4.15 1rk7A23 ALA 4 HB3 -0.03 0.02 -0.04 -0.04 1.41 1.33 1rk7A23 VAL 5 H -0.13 0.32 0.11 -0.55 8.24 7.99 1rk7A23 VAL 5 HA -0.23 0.25 0.69 -0.75 4.13 4.08 1rk7A23 VAL 5 HB -0.12 -0.03 0.01 -0.04 2.12 1.95 1rk7A23 VAL 5 HG13 -0.15 0.01 0.03 -0.04 0.97 0.81 1rk7A23 VAL 5 HG23 -0.07 -0.03 -0.09 -0.04 0.95 0.73 1rk7A23 ALA 6 H -0.21 0.58 0.15 -0.55 8.40 8.37 1rk7A23 ALA 6 HA -0.14 0.29 0.75 -0.75 4.34 4.49 1rk7A23 ALA 6 HB3 -0.24 -0.04 -0.42 -0.04 1.41 0.67 1rk7A23 VAL 7 H -0.08 0.23 0.05 -0.55 8.24 7.88 1rk7A23 VAL 7 HA -0.07 0.15 0.82 -0.75 4.13 4.28 1rk7A23 VAL 7 HB -0.05 -0.05 0.11 -0.04 2.12 2.09 1rk7A23 VAL 7 HG13 -0.05 -0.01 0.12 -0.04 0.97 1.00 1rk7A23 VAL 7 HG23 -0.03 0.06 -0.01 -0.04 0.95 0.93 1rk7A23 LEU 8 H -0.06 0.28 0.09 -0.55 8.37 8.13 1rk7A23 LEU 8 HA -0.04 -0.17 0.13 -0.75 4.35 3.51 1rk7A23 LEU 8 HB2 -0.03 0.07 0.06 -0.04 1.64 1.70 1rk7A23 LEU 8 HB3 -0.02 -0.07 -0.12 -0.04 1.64 1.40 1rk7A23 LEU 8 HG 0.00 -0.09 -0.11 -0.04 1.64 1.41 1rk7A23 LEU 8 HD13 0.02 -0.05 -0.08 -0.04 0.93 0.78 1rk7A23 LEU 8 HD23 -0.08 -0.02 -0.09 -0.04 0.89 0.66 1rk7A23 LYS 9 H -0.03 -0.25 0.03 -0.55 8.42 7.62 1rk7A23 LYS 9 HA -0.02 0.17 0.53 -0.75 4.32 4.24 1rk7A23 LYS 9 HB2 -0.03 0.36 -0.32 -0.04 1.87 1.85 1rk7A23 LYS 9 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.71 1rk7A23 LYS 9 HG2 -0.02 -0.05 -0.01 -0.04 1.46 1.34 1rk7A23 LYS 9 HG3 -0.02 0.02 0.16 -0.04 1.46 1.58 1rk7A23 LYS 9 HD2 -0.02 0.12 0.05 -0.04 1.69 1.80 1rk7A23 LYS 9 HD3 -0.02 -0.06 0.01 -0.04 1.68 1.58 1rk7A23 LYS 9 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1rk7A23 LYS 9 HE3 -0.01 0.02 0.03 -0.04 2.99 2.98 1rk7A23 GLY 10 H -0.02 0.12 0.04 -0.55 8.43 8.02 1rk7A23 GLY 10 HA2 -0.02 0.18 0.37 -0.51 4.01 4.03 1rk7A23 GLY 10 HA3 -0.03 -0.11 0.12 -0.51 4.01 3.47 1rk7A23 ASP 11 H -0.03 0.56 0.16 -0.55 8.40 8.54 1rk7A23 ASP 11 HA -0.02 0.07 0.41 -0.75 4.63 4.34 1rk7A23 ASP 11 HB2 -0.02 0.09 0.28 -0.04 2.71 3.02 1rk7A23 ASP 11 HB3 -0.02 -0.19 0.19 -0.04 2.70 2.63 1rk7A23 GLY 12 H -0.02 -0.04 -0.21 -0.55 8.43 7.61 1rk7A23 GLY 12 HA2 -0.01 0.04 0.25 -0.51 4.01 3.77 1rk7A23 GLY 12 HA3 -0.01 0.25 0.83 -0.51 4.01 4.57 1rk7A23 PRO 13 HA -0.01 0.16 0.52 -0.51 4.44 4.59 1rk7A23 PRO 13 HB2 -0.01 0.05 0.01 -0.04 2.28 2.29 1rk7A23 PRO 13 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1rk7A23 PRO 13 HG2 -0.01 0.01 -0.03 -0.04 2.03 1.95 1rk7A23 PRO 13 HG3 -0.01 0.08 -0.00 -0.04 2.03 2.06 1rk7A23 PRO 13 HD2 -0.01 -0.15 -0.30 -0.04 3.68 3.18 1rk7A23 PRO 13 HD3 -0.01 0.35 -0.26 -0.04 3.65 3.69 1rk7A23 VAL 14 H -0.02 -0.02 -0.18 -0.55 8.24 7.47 1rk7A23 VAL 14 HA -0.02 0.31 0.71 -0.75 4.13 4.37 1rk7A23 VAL 14 HB -0.02 0.05 -0.01 -0.04 2.12 2.09 1rk7A23 VAL 14 HG13 -0.02 -0.04 0.02 -0.04 0.97 0.89 1rk7A23 VAL 14 HG23 -0.03 -0.06 -0.17 -0.04 0.95 0.65 1rk7A23 GLN 15 H -0.02 0.57 0.19 -0.55 8.47 8.67 1rk7A23 GLN 15 HA -0.02 0.34 0.76 -0.75 4.36 4.69 1rk7A23 GLN 15 HB2 -0.01 0.04 -0.16 -0.04 2.15 1.98 1rk7A23 GLN 15 HB3 -0.01 -0.04 0.15 -0.04 2.02 2.08 1rk7A23 GLN 15 HG2 -0.02 0.15 0.09 -0.04 2.40 2.58 1rk7A23 GLN 15 HG3 -0.02 -0.01 0.08 -0.04 2.39 2.40 1rk7A23 GLN 15 HE21 -0.01 -0.00 0.14 -0.04 6.97 7.06 1rk7A23 GLN 15 HE22 -0.00 -0.05 0.03 -0.04 7.69 7.63 1rk7A23 GLY 16 H -0.02 -0.06 -0.12 -0.55 8.43 7.69 1rk7A23 GLY 16 HA2 -0.01 0.25 0.63 -0.51 4.01 4.38 1rk7A23 GLY 16 HA3 -0.01 -0.12 0.34 -0.51 4.01 3.71 1rk7A23 ILE 17 H -0.02 0.47 0.25 -0.55 8.25 8.40 1rk7A23 ILE 17 HA -0.08 0.23 1.00 -0.75 4.18 4.57 1rk7A23 ILE 17 HB -0.02 -0.01 0.17 -0.04 1.89 1.99 1rk7A23 ILE 17 HG12 -0.04 -0.07 0.05 -0.04 1.49 1.39 1rk7A23 ILE 17 HG13 -0.03 0.25 -0.64 -0.04 1.21 0.76 1rk7A23 ILE 17 HG23 -0.08 -0.02 -0.11 -0.04 0.93 0.68 1rk7A23 ILE 17 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 1rk7A23 ILE 18 H -0.17 0.65 0.33 -0.55 8.25 8.52 1rk7A23 ILE 18 HA -0.26 0.13 1.11 -0.75 4.18 4.40 1rk7A23 ILE 18 HB -0.16 0.05 0.07 -0.04 1.89 1.81 1rk7A23 ILE 18 HG12 -0.41 0.05 -0.09 -0.04 1.49 1.00 1rk7A23 ILE 18 HG13 -0.33 -0.19 -0.23 -0.04 1.21 0.41 1rk7A23 ILE 18 HG23 -0.17 -0.01 -0.04 -0.04 0.93 0.66 1rk7A23 ILE 18 HD13 -0.64 -0.02 -0.27 -0.04 0.88 -0.09 1rk7A23 ASN 19 H -0.47 0.86 0.39 -0.55 8.53 8.77 1rk7A23 ASN 19 HA -0.37 0.20 0.80 -0.75 4.76 4.64 1rk7A23 ASN 19 HB2 -1.84 -0.03 -0.03 -0.04 2.88 0.94 1rk7A23 ASN 19 HB3 -0.71 0.07 0.06 -0.04 2.79 2.17 1rk7A23 ASN 19 HD21 -0.37 0.03 -0.16 -0.04 7.03 6.49 1rk7A23 ASN 19 HD22 -0.23 0.01 -0.16 -0.04 7.74 7.32 1rk7A23 PHE 20 H -0.01 0.22 -0.15 -0.55 8.34 7.85 1rk7A23 PHE 20 HA -0.07 0.28 0.93 -0.75 4.62 5.01 1rk7A23 PHE 20 HB2 -0.09 -0.11 0.07 -0.04 3.15 2.98 1rk7A23 PHE 20 HB3 -0.04 -0.00 -0.02 -0.04 3.06 2.96 1rk7A23 PHE 20 HD2 -0.11 -0.02 -0.40 -0.04 7.28 6.71 1rk7A23 PHE 20 HE2 -0.09 0.01 -0.10 -0.04 7.38 7.17 1rk7A23 PHE 20 HZ -0.09 0.04 -0.08 -0.04 7.32 7.15 1rk7A23 GLU 21 H 0.16 0.69 0.21 -0.55 8.60 9.12 1rk7A23 GLU 21 HA 0.11 0.43 1.25 -0.75 4.29 5.32 1rk7A23 GLU 21 HB2 0.30 -0.01 -0.04 -0.04 2.09 2.30 1rk7A23 GLU 21 HB3 0.31 0.03 0.10 -0.04 1.99 2.39 1rk7A23 GLU 21 HG2 0.12 -0.14 -0.11 -0.04 2.34 2.16 1rk7A23 GLU 21 HG3 0.11 0.09 -0.18 -0.04 2.34 2.31 1rk7A23 GLN 22 H 0.07 0.51 0.01 -0.55 8.47 8.51 1rk7A23 GLN 22 HA 0.04 0.16 0.90 -0.75 4.36 4.71 1rk7A23 GLN 22 HB2 0.02 -0.11 -0.11 -0.04 2.15 1.91 1rk7A23 GLN 22 HB3 0.04 0.10 0.16 -0.04 2.02 2.27 1rk7A23 GLN 22 HG2 0.02 -0.03 -0.08 -0.04 2.40 2.27 1rk7A23 GLN 22 HG3 0.01 0.06 -0.41 -0.04 2.39 2.01 1rk7A23 GLN 22 HE21 0.02 0.08 -0.01 -0.04 6.97 7.02 1rk7A23 GLN 22 HE22 0.03 -0.03 0.03 -0.04 7.69 7.68 1rk7A23 LYS 23 H 0.06 0.16 -0.14 -0.55 8.42 7.94 1rk7A23 LYS 23 HA 0.03 0.13 0.49 -0.75 4.32 4.22 1rk7A23 LYS 23 HB2 0.05 -0.04 0.10 -0.04 1.87 1.93 1rk7A23 LYS 23 HB3 0.03 0.02 0.20 -0.04 1.79 2.00 1rk7A23 LYS 23 HG2 0.03 0.08 0.06 -0.04 1.46 1.59 1rk7A23 LYS 23 HG3 0.05 0.01 -0.01 -0.04 1.46 1.46 1rk7A23 LYS 23 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 1rk7A23 LYS 23 HD3 0.02 -0.02 0.03 -0.04 1.68 1.68 1rk7A23 LYS 23 HE2 0.02 0.00 -0.02 -0.04 2.99 2.96 1rk7A23 LYS 23 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1rk7A23 GLU 24 H 0.02 0.61 0.24 -0.55 8.60 8.94 1rk7A23 GLU 24 HA 0.01 0.25 0.86 -0.75 4.29 4.66 1rk7A23 GLU 24 HB2 0.02 0.07 -0.22 -0.04 2.09 1.92 1rk7A23 GLU 24 HB3 0.01 -0.35 -0.05 -0.04 1.99 1.56 1rk7A23 GLU 24 HG2 0.01 0.15 -0.07 -0.04 2.34 2.39 1rk7A23 GLU 24 HG3 0.01 0.00 -0.08 -0.04 2.34 2.23 1rk7A23 SER 25 H 0.02 0.27 0.25 -0.55 8.46 8.45 1rk7A23 SER 25 HA 0.02 0.04 0.43 -0.75 4.49 4.22 1rk7A23 SER 25 HB2 0.01 0.05 -0.43 -0.04 3.95 3.54 1rk7A23 SER 25 HB3 0.01 0.05 0.20 -0.04 3.93 4.15 1rk7A23 ASN 26 H 0.01 -0.11 -0.58 -0.55 8.53 7.31 1rk7A23 ASN 26 HA 0.02 0.11 0.45 -0.75 4.76 4.59 1rk7A23 ASN 26 HB2 0.01 0.04 -0.19 -0.04 2.88 2.71 1rk7A23 ASN 26 HB3 0.01 -0.02 0.17 -0.04 2.79 2.91 1rk7A23 ASN 26 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.94 1rk7A23 ASN 26 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 1rk7A23 GLY 27 H 0.01 0.02 0.06 -0.55 8.43 7.98 1rk7A23 GLY 27 HA2 0.01 0.23 0.76 -0.51 4.01 4.49 1rk7A23 GLY 27 HA3 0.01 0.06 0.27 -0.51 4.01 3.83 1rk7A23 PRO 28 HA -0.01 0.15 0.25 -0.51 4.44 4.31 1rk7A23 PRO 28 HB2 -0.02 -0.11 -0.55 -0.04 2.28 1.56 1rk7A23 PRO 28 HB3 -0.02 -0.04 -0.54 -0.04 2.02 1.38 1rk7A23 PRO 28 HG2 -0.01 0.05 -0.09 -0.04 2.03 1.94 1rk7A23 PRO 28 HG3 -0.01 0.09 -0.05 -0.04 2.03 2.02 1rk7A23 PRO 28 HD2 0.00 0.11 0.12 -0.04 3.68 3.86 1rk7A23 PRO 28 HD3 -0.00 0.17 0.15 -0.04 3.65 3.93 1rk7A23 VAL 29 H -0.04 0.86 0.31 -0.55 8.24 8.81 1rk7A23 VAL 29 HA -0.02 0.10 0.66 -0.75 4.13 4.12 1rk7A23 VAL 29 HB -0.14 -0.07 0.15 -0.04 2.12 2.02 1rk7A23 VAL 29 HG13 -0.17 0.03 -0.32 -0.04 0.97 0.47 1rk7A23 VAL 29 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 1rk7A23 LYS 30 H 0.02 0.58 0.43 -0.55 8.42 8.89 1rk7A23 LYS 30 HA 0.03 0.21 0.70 -0.75 4.32 4.50 1rk7A23 LYS 30 HB2 0.09 0.11 0.28 -0.04 1.87 2.31 1rk7A23 LYS 30 HB3 0.21 -0.08 0.19 -0.04 1.79 2.07 1rk7A23 LYS 30 HG2 0.04 0.06 -0.01 -0.04 1.46 1.51 1rk7A23 LYS 30 HG3 0.02 -0.01 -0.02 -0.04 1.46 1.41 1rk7A23 LYS 30 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 1rk7A23 LYS 30 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.60 1rk7A23 LYS 30 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.87 1rk7A23 LYS 30 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1rk7A23 VAL 31 H -0.07 0.53 0.40 -0.55 8.24 8.54 1rk7A23 VAL 31 HA -0.21 0.13 0.82 -0.75 4.13 4.11 1rk7A23 VAL 31 HB -0.21 -0.02 0.13 -0.04 2.12 1.97 1rk7A23 VAL 31 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.74 1rk7A23 VAL 31 HG23 -1.33 0.00 -0.10 -0.04 0.95 -0.51 1rk7A23 TRP 32 H 0.08 0.55 0.38 -0.55 7.97 8.43 1rk7A23 TRP 32 HA 0.05 -0.05 0.15 -0.75 4.62 4.02 1rk7A23 TRP 32 HB2 0.03 0.30 0.25 -0.04 3.23 3.77 1rk7A23 TRP 32 HB3 0.02 -0.03 -0.33 -0.04 3.23 2.84 1rk7A23 TRP 32 HD1 0.03 0.04 0.12 -0.04 7.22 7.37 1rk7A23 TRP 32 HE1 0.02 -0.01 -0.07 -0.04 10.20 10.10 1rk7A23 TRP 32 HE3 0.03 0.10 -0.02 -0.04 7.59 7.65 1rk7A23 TRP 32 HZ2 0.02 -0.00 -0.06 -0.04 7.44 7.36 1rk7A23 TRP 32 HZ3 0.03 -0.06 -0.03 -0.04 7.13 7.03 1rk7A23 TRP 32 HH2 0.02 -0.02 -0.05 -0.04 7.19 7.10 1rk7A23 GLY 33 H 0.40 0.42 0.41 -0.55 8.43 9.11 1rk7A23 GLY 33 HA2 -0.29 0.24 0.62 -0.51 4.01 4.07 1rk7A23 GLY 33 HA3 -0.08 -0.06 0.51 -0.51 4.01 3.87 1rk7A23 SER 34 H 0.01 0.33 0.16 -0.55 8.46 8.42 1rk7A23 SER 34 HA 0.09 0.13 0.67 -0.75 4.49 4.63 1rk7A23 SER 34 HB2 0.08 0.01 0.11 -0.04 3.95 4.11 1rk7A23 SER 34 HB3 0.08 0.03 -0.01 -0.04 3.93 3.99 1rk7A23 ILE 35 H 0.05 0.62 0.18 -0.55 8.25 8.54 1rk7A23 ILE 35 HA 0.01 0.00 0.74 -0.75 4.18 4.18 1rk7A23 ILE 35 HB 0.02 0.17 0.28 -0.04 1.89 2.31 1rk7A23 ILE 35 HG12 -0.00 -0.05 -0.04 -0.04 1.49 1.36 1rk7A23 ILE 35 HG13 0.03 -0.05 -0.03 -0.04 1.21 1.12 1rk7A23 ILE 35 HG23 -0.08 -0.03 -0.21 -0.04 0.93 0.57 1rk7A23 ILE 35 HD13 0.10 0.05 -0.09 -0.04 0.88 0.90 1rk7A23 LYS 36 H -0.02 0.06 -0.03 -0.55 8.42 7.89 1rk7A23 LYS 36 HA -0.01 0.06 0.58 -0.75 4.32 4.19 1rk7A23 LYS 36 HB2 -0.00 0.04 -0.01 -0.04 1.87 1.85 1rk7A23 LYS 36 HB3 -0.00 0.07 0.03 -0.04 1.79 1.85 1rk7A23 LYS 36 HG2 0.01 0.12 -0.10 -0.04 1.46 1.45 1rk7A23 LYS 36 HG3 0.01 -0.09 -0.97 -0.04 1.46 0.36 1rk7A23 LYS 36 HD2 0.01 0.09 -0.08 -0.04 1.69 1.67 1rk7A23 LYS 36 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1rk7A23 LYS 36 HE2 0.03 -0.02 -0.15 -0.04 2.99 2.81 1rk7A23 LYS 36 HE3 0.03 0.03 -0.05 -0.04 2.99 2.96 1rk7A23 GLY 37 H -0.03 0.15 -0.03 -0.55 8.43 7.97 1rk7A23 GLY 37 HA2 -0.02 0.11 0.32 -0.51 4.01 3.91 1rk7A23 GLY 37 HA3 -0.03 0.13 0.43 -0.51 4.01 4.03 1rk7A23 LEU 38 H -0.07 -0.09 -0.14 -0.55 8.37 7.52 1rk7A23 LEU 38 HA -0.08 0.15 0.23 -0.75 4.35 3.91 1rk7A23 LEU 38 HB2 -0.21 -0.03 -0.06 -0.04 1.64 1.31 1rk7A23 LEU 38 HB3 -0.32 -0.00 0.02 -0.04 1.64 1.30 1rk7A23 LEU 38 HG -0.12 -0.10 -0.12 -0.04 1.64 1.27 1rk7A23 LEU 38 HD13 -0.38 0.01 -0.12 -0.04 0.93 0.40 1rk7A23 LEU 38 HD23 -0.07 0.01 -0.10 -0.04 0.89 0.69 1rk7A23 THR 39 H -0.10 0.27 0.03 -0.55 8.28 7.93 1rk7A23 THR 39 HA -0.02 0.12 0.63 -0.75 4.39 4.36 1rk7A23 THR 39 HB 0.00 0.06 -0.11 -0.04 4.32 4.23 1rk7A23 THR 39 HG23 -0.01 0.10 -0.22 -0.04 1.22 1.05 1rk7A23 GLU 40 H -0.00 0.12 -0.16 -0.55 8.60 8.01 1rk7A23 GLU 40 HA 0.02 -0.14 0.10 -0.75 4.29 3.52 1rk7A23 GLU 40 HB2 0.02 0.26 -0.13 -0.04 2.09 2.21 1rk7A23 GLU 40 HB3 0.01 -0.28 -0.28 -0.04 1.99 1.40 1rk7A23 GLU 40 HG2 0.01 0.08 -0.06 -0.04 2.34 2.33 1rk7A23 GLU 40 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 1rk7A23 GLY 41 H 0.10 -0.00 0.25 -0.55 8.43 8.23 1rk7A23 GLY 41 HA2 0.06 0.04 0.31 -0.51 4.01 3.91 1rk7A23 GLY 41 HA3 0.06 0.12 0.68 -0.51 4.01 4.36 1rk7A23 LEU 42 H 0.07 0.12 0.18 -0.55 8.37 8.19 1rk7A23 LEU 42 HA 0.01 0.43 0.96 -0.75 4.35 4.99 1rk7A23 LEU 42 HB2 0.02 -0.08 0.08 -0.04 1.64 1.63 1rk7A23 LEU 42 HB3 -0.02 -0.06 0.06 -0.04 1.64 1.58 1rk7A23 LEU 42 HG -0.01 0.03 -0.00 -0.04 1.64 1.61 1rk7A23 LEU 42 HD13 0.01 0.04 -0.22 -0.04 0.93 0.72 1rk7A23 LEU 42 HD23 0.01 0.00 0.00 -0.04 0.89 0.87 1rk7A23 HIS 43 H -0.26 0.31 0.16 -0.55 8.41 8.07 1rk7A23 HIS 43 HA 0.01 0.02 0.24 -0.75 4.63 4.15 1rk7A23 HIS 43 HB2 0.01 0.11 -0.13 -0.04 3.26 3.21 1rk7A23 HIS 43 HB3 0.01 0.10 -0.18 -0.04 3.20 3.09 1rk7A23 HIS 43 HD2 0.02 0.12 -0.60 -0.04 6.97 6.46 1rk7A23 HIS 43 HE1 0.02 -0.01 -0.18 -0.04 7.75 7.53 1rk7A23 GLY 44 H 0.06 0.48 0.02 -0.55 8.43 8.45 1rk7A23 GLY 44 HA2 -0.22 0.01 0.33 -0.51 4.01 3.62 1rk7A23 GLY 44 HA3 -0.45 -0.03 0.31 -0.51 4.01 3.33 1rk7A23 PHE 45 H -0.08 0.08 0.18 -0.55 8.34 7.97 1rk7A23 PHE 45 HA -0.20 0.13 0.90 -0.75 4.62 4.70 1rk7A23 PHE 45 HB2 -0.09 0.11 0.21 -0.04 3.15 3.33 1rk7A23 PHE 45 HB3 -0.04 -0.19 0.23 -0.04 3.06 3.02 1rk7A23 PHE 45 HD2 0.02 0.07 -0.01 -0.04 7.28 7.32 1rk7A23 PHE 45 HE2 0.11 -0.06 -0.08 -0.04 7.38 7.30 1rk7A23 PHE 45 HZ 0.12 -0.10 -0.04 -0.04 7.32 7.26 1rk7A23 HIS 46 H -1.22 0.06 0.13 -0.55 8.41 6.84 1rk7A23 HIS 46 HA -0.01 0.10 0.40 -0.75 4.63 4.38 1rk7A23 HIS 46 HB2 -0.16 0.06 -0.03 -0.04 3.26 3.10 1rk7A23 HIS 46 HB3 -0.09 -0.34 0.22 -0.04 3.20 2.95 1rk7A23 HIS 46 HD2 -1.50 0.05 0.02 -0.04 6.97 5.50 1rk7A23 HIS 46 HE1 -0.09 -0.07 -0.18 -0.04 7.75 7.37 1rk7A23 VAL 47 H 0.16 0.01 0.06 -0.55 8.24 7.93 1rk7A23 VAL 47 HA 0.10 -0.02 0.34 -0.75 4.13 3.80 1rk7A23 VAL 47 HB 0.18 0.08 -0.09 -0.04 2.12 2.24 1rk7A23 VAL 47 HG13 0.06 -0.01 -0.05 -0.04 0.97 0.93 1rk7A23 VAL 47 HG23 0.27 0.02 -0.41 -0.04 0.95 0.79 1rk7A23 HIS 48 H -0.01 0.29 0.10 -0.55 8.41 8.25 1rk7A23 HIS 48 HA 0.00 0.15 0.66 -0.75 4.63 4.69 1rk7A23 HIS 48 HB2 0.13 -0.02 0.09 -0.04 3.26 3.42 1rk7A23 HIS 48 HB3 0.03 0.06 -0.29 -0.04 3.20 2.96 1rk7A23 HIS 48 HD2 0.19 -0.05 -0.12 -0.04 6.97 6.94 1rk7A23 HIS 48 HE1 0.02 -0.05 0.05 -0.04 7.75 7.73 1rk7A23 GLU 49 H 0.39 0.14 0.15 -0.55 8.60 8.74 1rk7A23 GLU 49 HA 0.33 -0.18 0.51 -0.75 4.29 4.19 1rk7A23 GLU 49 HB2 -0.24 0.06 -0.39 -0.04 2.09 1.49 1rk7A23 GLU 49 HB3 -0.06 -0.05 0.28 -0.04 1.99 2.12 1rk7A23 GLU 49 HG2 0.20 -0.07 0.12 -0.04 2.34 2.55 1rk7A23 GLU 49 HG3 0.21 0.00 0.05 -0.04 2.34 2.56 1rk7A23 GLU 50 H -0.08 0.33 0.18 -0.55 8.60 8.48 1rk7A23 GLU 50 HA 0.03 0.09 0.54 -0.75 4.29 4.19 1rk7A23 GLU 50 HB2 0.03 -0.05 -0.27 -0.04 2.09 1.76 1rk7A23 GLU 50 HB3 0.00 -0.02 0.02 -0.04 1.99 1.95 1rk7A23 GLU 50 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 1rk7A23 GLU 50 HG3 0.05 0.03 0.07 -0.04 2.34 2.45 1rk7A23 GLU 51 H -0.06 -0.03 0.16 -0.55 8.60 8.13 1rk7A23 GLU 51 HA -0.03 0.09 0.58 -0.75 4.29 4.18 1rk7A23 GLU 51 HB2 -0.00 -0.05 -0.33 -0.04 2.09 1.66 1rk7A23 GLU 51 HB3 -0.01 0.04 0.02 -0.04 1.99 1.99 1rk7A23 GLU 51 HG2 0.00 0.10 -0.02 -0.04 2.34 2.39 1rk7A23 GLU 51 HG3 0.00 -0.05 0.17 -0.04 2.34 2.42 1rk7A23 ASP 52 H -0.03 0.04 0.17 -0.55 8.40 8.03 1rk7A23 ASP 52 HA -0.03 0.04 0.41 -0.75 4.63 4.31 1rk7A23 ASP 52 HB2 -0.12 0.04 -0.33 -0.04 2.71 2.26 1rk7A23 ASP 52 HB3 -0.03 -0.11 0.18 -0.04 2.70 2.69 1rk7A23 ASN 53 H -0.01 0.04 0.13 -0.55 8.53 8.13 1rk7A23 ASN 53 HA -0.01 0.29 0.73 -0.75 4.76 5.01 1rk7A23 ASN 53 HB2 -0.01 -0.08 0.03 -0.04 2.88 2.79 1rk7A23 ASN 53 HB3 -0.01 0.04 0.24 -0.04 2.79 3.02 1rk7A23 ASN 53 HD21 -0.01 -0.18 -0.27 -0.04 7.03 6.53 1rk7A23 ASN 53 HD22 -0.00 0.06 -0.16 -0.04 7.74 7.60 1rk7A23 THR 54 H -0.00 -0.08 0.13 -0.55 8.28 7.78 1rk7A23 THR 54 HA -0.01 0.26 0.83 -0.75 4.39 4.72 1rk7A23 THR 54 HB -0.00 0.09 -0.09 -0.04 4.32 4.28 1rk7A23 THR 54 HG23 0.01 -0.06 0.02 -0.04 1.22 1.15 1rk7A23 ALA 55 H 0.02 -0.09 0.13 -0.55 8.40 7.91 1rk7A23 ALA 55 HA 0.06 -0.13 0.44 -0.75 4.34 3.95 1rk7A23 ALA 55 HB3 0.01 0.05 -0.15 -0.04 1.41 1.28 1rk7A23 GLY 56 H 0.06 -0.09 0.14 -0.55 8.43 8.00 1rk7A23 GLY 56 HA2 0.01 0.31 0.77 -0.51 4.01 4.58 1rk7A23 GLY 56 HA3 0.02 -0.04 0.22 -0.51 4.01 3.69 1rk7A23 CYS 57 H 0.01 -0.14 0.09 -0.55 8.50 7.91 1rk7A23 CYS 57 HA -0.04 -0.06 0.32 -0.75 4.58 4.04 1rk7A23 CYS 57 HB2 -0.01 0.07 -0.46 -0.04 2.97 2.52 1rk7A23 CYS 57 HB3 -0.02 0.10 0.20 -0.04 2.97 3.21 1rk7A23 THR 58 H -0.04 -0.05 -0.06 -0.55 8.28 7.59 1rk7A23 THR 58 HA -0.02 0.29 0.60 -0.75 4.39 4.51 1rk7A23 THR 58 HB -0.01 0.04 0.06 -0.04 4.32 4.37 1rk7A23 THR 58 HG23 -0.01 -0.02 -0.60 -0.04 1.22 0.55 1rk7A23 SER 59 H -0.01 0.21 -0.07 -0.55 8.46 8.05 1rk7A23 SER 59 HA -0.02 0.02 0.55 -0.75 4.49 4.28 1rk7A23 SER 59 HB2 -0.01 0.08 -0.31 -0.04 3.95 3.66 1rk7A23 SER 59 HB3 -0.01 0.04 0.12 -0.04 3.93 4.04 1rk7A23 ALA 60 H -0.01 -0.02 0.03 -0.55 8.40 7.85 1rk7A23 ALA 60 HA -0.00 0.27 0.97 -0.75 4.34 4.83 1rk7A23 ALA 60 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 1rk7A23 GLY 61 H -0.00 -0.01 0.08 -0.55 8.43 7.94 1rk7A23 GLY 61 HA2 -0.02 0.08 0.36 -0.51 4.01 3.93 1rk7A23 GLY 61 HA3 -0.01 0.18 0.46 -0.51 4.01 4.13 1rk7A23 PRO 62 HA -0.10 -0.04 0.59 -0.51 4.44 4.39 1rk7A23 PRO 62 HB2 -1.33 0.07 -0.03 -0.04 2.28 0.94 1rk7A23 PRO 62 HB3 -0.04 -0.05 0.11 -0.04 2.02 1.99 1rk7A23 PRO 62 HG2 -0.17 0.11 0.08 -0.04 2.03 2.00 1rk7A23 PRO 62 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1rk7A23 PRO 62 HD2 -0.08 0.19 0.22 -0.04 3.68 3.97 1rk7A23 PRO 62 HD3 -0.03 0.11 0.16 -0.04 3.65 3.84 1rk7A23 HIS 63 H -0.22 -0.14 0.23 -0.55 8.41 7.73 1rk7A23 HIS 63 HA -0.22 0.28 0.99 -0.75 4.63 4.93 1rk7A23 HIS 63 HB2 -0.03 -0.02 -0.01 -0.04 3.26 3.16 1rk7A23 HIS 63 HB3 0.02 -0.05 0.10 -0.04 3.20 3.22 1rk7A23 HIS 63 HD2 -0.05 0.06 -0.04 -0.04 6.97 6.89 1rk7A23 HIS 63 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.71 1rk7A23 PHE 64 H 0.40 -0.15 0.26 -0.55 8.34 8.29 1rk7A23 PHE 64 HA 0.09 -0.12 0.56 -0.75 4.62 4.40 1rk7A23 PHE 64 HB2 0.03 0.34 -0.00 -0.04 3.15 3.48 1rk7A23 PHE 64 HB3 0.06 -0.05 0.16 -0.04 3.06 3.18 1rk7A23 PHE 64 HD2 0.10 -0.04 0.07 -0.04 7.28 7.37 1rk7A23 PHE 64 HE2 0.11 0.00 0.00 -0.04 7.38 7.45 1rk7A23 PHE 64 HZ 0.10 0.02 0.03 -0.04 7.32 7.42 1rk7A23 ASN 65 H 0.17 0.01 0.24 -0.55 8.53 8.41 1rk7A23 ASN 65 HA 0.10 0.28 0.82 -0.75 4.76 5.21 1rk7A23 ASN 65 HB2 0.06 0.03 -0.03 -0.04 2.88 2.89 1rk7A23 ASN 65 HB3 0.07 0.10 0.13 -0.04 2.79 3.05 1rk7A23 ASN 65 HD21 0.04 0.08 -0.02 -0.04 7.03 7.09 1rk7A23 ASN 65 HD22 0.02 -0.14 0.08 -0.04 7.74 7.66 1rk7A23 PRO 66 HA 0.05 0.04 0.41 -0.51 4.44 4.44 1rk7A23 PRO 66 HB2 0.02 0.04 0.16 -0.04 2.28 2.46 1rk7A23 PRO 66 HB3 0.02 0.06 0.07 -0.04 2.02 2.12 1rk7A23 PRO 66 HG2 0.02 0.02 0.13 -0.04 2.03 2.16 1rk7A23 PRO 66 HG3 -0.00 0.09 0.10 -0.04 2.03 2.17 1rk7A23 PRO 66 HD2 0.05 0.05 0.16 -0.04 3.68 3.91 1rk7A23 PRO 66 HD3 0.05 0.39 0.31 -0.04 3.65 4.36 1rk7A23 LEU 67 H 0.05 0.06 0.17 -0.55 8.37 8.11 1rk7A23 LEU 67 HA 0.03 0.21 0.56 -0.75 4.35 4.40 1rk7A23 LEU 67 HB2 0.03 0.18 -0.12 -0.04 1.64 1.69 1rk7A23 LEU 67 HB3 0.03 -0.11 -0.16 -0.04 1.64 1.36 1rk7A23 LEU 67 HG 0.02 0.04 -0.06 -0.04 1.64 1.60 1rk7A23 LEU 67 HD13 0.03 -0.02 -0.28 -0.04 0.93 0.62 1rk7A23 LEU 67 HD23 0.03 0.02 0.00 -0.04 0.89 0.89 1rk7A23 SER 68 H 0.04 0.06 0.24 -0.55 8.46 8.25 1rk7A23 SER 68 HA 0.04 0.35 0.94 -0.75 4.49 5.07 1rk7A23 SER 68 HB2 0.04 0.16 0.03 -0.04 3.95 4.13 1rk7A23 SER 68 HB3 0.02 -0.38 0.15 -0.04 3.93 3.68 1rk7A23 ARG 69 H 0.04 0.19 0.28 -0.55 8.46 8.41 1rk7A23 ARG 69 HA 0.01 -0.05 0.74 -0.75 4.34 4.29 1rk7A23 ARG 69 HB2 0.11 0.16 0.27 -0.04 1.90 2.39 1rk7A23 ARG 69 HB3 -0.04 0.11 0.25 -0.04 1.80 2.09 1rk7A23 ARG 69 HG2 -0.04 -0.14 0.19 -0.04 1.67 1.64 1rk7A23 ARG 69 HG3 0.02 -0.02 0.27 -0.04 1.67 1.90 1rk7A23 ARG 69 HD2 -0.02 0.05 0.04 -0.04 3.22 3.25 1rk7A23 ARG 69 HD3 0.07 -0.16 0.20 -0.04 3.22 3.28 1rk7A23 LYS 70 H 0.04 0.52 -0.36 -0.55 8.42 8.07 1rk7A23 LYS 70 HA 0.09 0.08 0.37 -0.75 4.32 4.10 1rk7A23 LYS 70 HB2 0.06 -0.12 -0.53 -0.04 1.87 1.24 1rk7A23 LYS 70 HB3 0.05 0.08 -0.05 -0.04 1.79 1.82 1rk7A23 LYS 70 HG2 0.07 -0.06 -0.08 -0.04 1.46 1.35 1rk7A23 LYS 70 HG3 0.06 0.07 -0.03 -0.04 1.46 1.52 1rk7A23 LYS 70 HD2 0.03 0.02 -0.07 -0.04 1.69 1.63 1rk7A23 LYS 70 HD3 0.04 0.03 -0.09 -0.04 1.68 1.62 1rk7A23 LYS 70 HE2 0.04 0.03 -0.07 -0.04 2.99 2.96 1rk7A23 LYS 70 HE3 0.04 -0.09 -0.05 -0.04 2.99 2.83 1rk7A23 HIS 71 H 0.11 0.34 0.19 -0.55 8.41 8.50 1rk7A23 HIS 71 HA -0.00 0.04 0.39 -0.75 4.63 4.30 1rk7A23 HIS 71 HB2 0.01 0.04 0.10 -0.04 3.26 3.37 1rk7A23 HIS 71 HB3 0.01 0.02 -0.17 -0.04 3.20 3.01 1rk7A23 HIS 71 HD2 -0.01 0.01 -0.10 -0.04 6.97 6.83 1rk7A23 HIS 71 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 1rk7A23 GLY 72 H -0.03 0.06 -0.02 -0.55 8.43 7.89 1rk7A23 GLY 72 HA2 -0.17 0.18 0.74 -0.51 4.01 4.25 1rk7A23 GLY 72 HA3 -0.06 0.19 0.30 -0.51 4.01 3.93 1rk7A23 GLY 73 H -0.08 0.40 0.19 -0.55 8.43 8.40 1rk7A23 GLY 73 HA2 -0.02 0.04 0.30 -0.51 4.01 3.82 1rk7A23 GLY 73 HA3 -0.11 0.17 0.74 -0.51 4.01 4.30 1rk7A23 PRO 74 HA -0.25 0.16 0.56 -0.51 4.44 4.40 1rk7A23 PRO 74 HB2 -0.17 0.08 -0.04 -0.04 2.28 2.11 1rk7A23 PRO 74 HB3 -0.33 0.05 0.08 -0.04 2.02 1.77 1rk7A23 PRO 74 HG2 -0.18 0.09 -0.01 -0.04 2.03 1.89 1rk7A23 PRO 74 HG3 -0.37 0.10 0.04 -0.04 2.03 1.76 1rk7A23 PRO 74 HD2 -0.21 0.04 0.07 -0.04 3.68 3.54 1rk7A23 PRO 74 HD3 -0.65 0.13 0.17 -0.04 3.65 3.27 1rk7A23 LYS 75 H -0.15 -0.00 -0.25 -0.55 8.42 7.46 1rk7A23 LYS 75 HA -0.09 0.15 0.38 -0.75 4.32 4.01 1rk7A23 LYS 75 HB2 -0.06 0.03 0.12 -0.04 1.87 1.92 1rk7A23 LYS 75 HB3 -0.07 0.14 -0.13 -0.04 1.79 1.68 1rk7A23 LYS 75 HG2 -0.09 -0.03 -0.28 -0.04 1.46 1.02 1rk7A23 LYS 75 HG3 -0.06 0.05 -0.08 -0.04 1.46 1.33 1rk7A23 LYS 75 HD2 -0.06 0.04 -0.13 -0.04 1.69 1.50 1rk7A23 LYS 75 HD3 -0.10 -0.10 -0.33 -0.04 1.68 1.11 1rk7A23 LYS 75 HE2 -0.07 -0.01 -0.11 -0.04 2.99 2.75 1rk7A23 LYS 75 HE3 -0.05 0.03 -0.08 -0.04 2.99 2.85 1rk7A23 ASP 76 H -0.14 -0.04 -0.30 -0.55 8.40 7.38 1rk7A23 ASP 76 HA -0.23 -0.14 0.11 -0.75 4.63 3.61 1rk7A23 ASP 76 HB2 -0.18 0.11 0.34 -0.04 2.71 2.94 1rk7A23 ASP 76 HB3 -0.50 0.11 0.02 -0.04 2.70 2.29 1rk7A23 GLU 77 H -0.11 0.09 -0.26 -0.55 8.60 7.77 1rk7A23 GLU 77 HA -0.05 0.27 0.82 -0.75 4.29 4.57 1rk7A23 GLU 77 HB2 -0.08 -0.16 -0.26 -0.04 2.09 1.56 1rk7A23 GLU 77 HB3 -0.05 0.13 -0.07 -0.04 1.99 1.96 1rk7A23 GLU 77 HG2 -0.05 0.05 0.09 -0.04 2.34 2.39 1rk7A23 GLU 77 HG3 -0.04 0.02 0.14 -0.04 2.34 2.42 1rk7A23 GLU 78 H -0.08 -0.10 0.00 -0.55 8.60 7.87 1rk7A23 GLU 78 HA 0.00 -0.37 0.59 -0.75 4.29 3.76 1rk7A23 GLU 78 HB2 0.07 -0.03 -0.02 -0.04 2.09 2.07 1rk7A23 GLU 78 HB3 0.01 0.27 -0.04 -0.04 1.99 2.19 1rk7A23 GLU 78 HG2 -0.02 0.03 -0.17 -0.04 2.34 2.15 1rk7A23 GLU 78 HG3 0.04 -0.24 0.19 -0.04 2.34 2.29 1rk7A23 ARG 79 H 0.01 0.07 0.33 -0.55 8.46 8.31 1rk7A23 ARG 79 HA -0.01 -0.29 0.17 -0.75 4.34 3.45 1rk7A23 ARG 79 HB2 -0.07 0.38 -0.02 -0.04 1.90 2.16 1rk7A23 ARG 79 HB3 -0.06 -0.38 0.14 -0.04 1.80 1.45 1rk7A23 ARG 79 HG2 -0.10 -0.18 0.18 -0.04 1.67 1.52 1rk7A23 ARG 79 HG3 -0.05 0.04 0.09 -0.04 1.67 1.71 1rk7A23 ARG 79 HD2 -0.20 -0.10 0.07 -0.04 3.22 2.96 1rk7A23 ARG 79 HD3 -0.21 0.14 0.09 -0.04 3.22 3.20 1rk7A23 HIS 80 H 0.05 -0.14 0.03 -0.55 8.41 7.80 1rk7A23 HIS 80 HA -0.09 0.54 0.96 -0.75 4.63 5.28 1rk7A23 HIS 80 HB2 -0.07 0.11 0.03 -0.04 3.26 3.29 1rk7A23 HIS 80 HB3 -0.05 -0.11 0.09 -0.04 3.20 3.08 1rk7A23 HIS 80 HD2 -0.07 0.08 0.06 -0.04 6.97 6.99 1rk7A23 HIS 80 HE1 -0.03 0.03 -0.08 -0.04 7.75 7.63 1rk7A23 VAL 81 H -0.06 -0.30 0.11 -0.55 8.24 7.44 1rk7A23 VAL 81 HA -0.27 0.33 0.88 -0.75 4.13 4.33 1rk7A23 VAL 81 HB -0.04 -0.20 0.10 -0.04 2.12 1.94 1rk7A23 VAL 81 HG13 -0.04 0.04 -0.06 -0.04 0.97 0.87 1rk7A23 VAL 81 HG23 -0.10 0.02 -0.15 -0.04 0.95 0.68 1rk7A23 GLY 82 H -0.04 -0.26 -0.01 -0.55 8.43 7.57 1rk7A23 GLY 82 HA2 0.02 0.24 0.56 -0.51 4.01 4.33 1rk7A23 GLY 82 HA3 -0.00 -0.08 0.27 -0.51 4.01 3.69 1rk7A23 ASP 83 H -0.02 -0.04 0.05 -0.55 8.40 7.84 1rk7A23 ASP 83 HA 0.36 0.50 0.31 -0.75 4.63 5.05 1rk7A23 ASP 83 HB2 0.05 -0.00 0.10 -0.04 2.71 2.82 1rk7A23 ASP 83 HB3 -0.06 -0.16 0.10 -0.04 2.70 2.55 1rk7A23 LEU 84 H -0.10 -0.39 -1.06 -0.55 8.37 6.27 1rk7A23 LEU 84 HA -0.18 -0.13 0.03 -0.75 4.35 3.31 1rk7A23 LEU 84 HB2 -0.23 0.03 -0.31 -0.04 1.64 1.10 1rk7A23 LEU 84 HB3 -0.72 0.12 -0.28 -0.04 1.64 0.72 1rk7A23 LEU 84 HG -0.21 0.01 -0.13 -0.04 1.64 1.27 1rk7A23 LEU 84 HD13 -0.14 0.01 -0.03 -0.04 0.93 0.72 1rk7A23 LEU 84 HD23 -0.45 0.00 0.02 -0.04 0.89 0.42 1rk7A23 GLY 85 H -0.89 0.18 0.39 -0.55 8.43 7.56 1rk7A23 GLY 85 HA2 -0.17 0.19 0.91 -0.51 4.01 4.43 1rk7A23 GLY 85 HA3 -0.23 -0.05 0.35 -0.51 4.01 3.57 1rk7A23 ASN 86 H -0.08 0.07 0.16 -0.55 8.53 8.13 1rk7A23 ASN 86 HA 0.00 0.13 0.57 -0.75 4.76 4.71 1rk7A23 ASN 86 HB2 -0.05 0.00 0.09 -0.04 2.88 2.88 1rk7A23 ASN 86 HB3 -0.08 -0.02 0.15 -0.04 2.79 2.80 1rk7A23 ASN 86 HD21 -0.05 -0.08 -0.03 -0.04 7.03 6.82 1rk7A23 ASN 86 HD22 -0.05 0.03 -0.00 -0.04 7.74 7.67 1rk7A23 VAL 87 H -0.22 0.19 0.23 -0.55 8.24 7.89 1rk7A23 VAL 87 HA -0.00 0.22 0.89 -0.75 4.13 4.48 1rk7A23 VAL 87 HB -0.69 0.01 -0.01 -0.04 2.12 1.38 1rk7A23 VAL 87 HG13 0.14 0.01 0.03 -0.04 0.97 1.11 1rk7A23 VAL 87 HG23 0.13 0.03 -0.18 -0.04 0.95 0.90 1rk7A23 THR 88 H 0.05 0.24 0.17 -0.55 8.28 8.20 1rk7A23 THR 88 HA 0.12 0.40 0.93 -0.75 4.39 5.09 1rk7A23 THR 88 HB 0.06 -0.03 0.05 -0.04 4.32 4.36 1rk7A23 THR 88 HG23 0.06 -0.01 0.03 -0.04 1.22 1.27 1rk7A23 ALA 89 H 0.24 0.26 0.22 -0.55 8.40 8.57 1rk7A23 ALA 89 HA 0.11 0.16 0.42 -0.75 4.34 4.28 1rk7A23 ALA 89 HB3 -0.03 -0.07 -0.22 -0.04 1.41 1.04 1rk7A23 ASP 90 H 0.03 0.17 -0.17 -0.55 8.40 7.88 1rk7A23 ASP 90 HA 0.04 0.24 0.58 -0.75 4.63 4.73 1rk7A23 ASP 90 HB2 0.04 0.15 0.15 -0.04 2.71 3.01 1rk7A23 ASP 90 HB3 0.02 -0.23 0.25 -0.04 2.70 2.70 1rk7A23 LYS 91 H 0.02 0.05 0.16 -0.55 8.42 8.08 1rk7A23 LYS 91 HA 0.02 0.25 0.75 -0.75 4.32 4.57 1rk7A23 LYS 91 HB2 0.02 0.12 -0.06 -0.04 1.87 1.90 1rk7A23 LYS 91 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 1rk7A23 LYS 91 HG2 0.01 -0.00 0.09 -0.04 1.46 1.52 1rk7A23 LYS 91 HG3 0.01 0.01 0.21 -0.04 1.46 1.65 1rk7A23 LYS 91 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 1rk7A23 LYS 91 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1rk7A23 LYS 91 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1rk7A23 LYS 91 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1rk7A23 ASP 92 H 0.01 -0.14 0.10 -0.55 8.40 7.81 1rk7A23 ASP 92 HA -0.00 0.29 0.69 -0.75 4.63 4.86 1rk7A23 ASP 92 HB2 0.01 -0.06 -0.08 -0.04 2.71 2.53 1rk7A23 ASP 92 HB3 -0.00 -0.02 0.16 -0.04 2.70 2.80 1rk7A23 GLY 93 H -0.01 0.05 -0.17 -0.55 8.43 7.75 1rk7A23 GLY 93 HA2 -0.07 0.02 -0.36 -0.51 4.01 3.08 1rk7A23 GLY 93 HA3 -0.06 0.49 -0.30 -0.51 4.01 3.63 1rk7A23 VAL 94 H -0.01 0.14 -0.84 -0.55 8.24 6.98 1rk7A23 VAL 94 HA -0.01 0.24 0.14 -0.75 4.13 3.75 1rk7A23 VAL 94 HB 0.02 -0.16 0.13 -0.04 2.12 2.06 1rk7A23 VAL 94 HG13 0.03 0.06 -0.06 -0.04 0.97 0.97 1rk7A23 VAL 94 HG23 0.00 -0.00 0.01 -0.04 0.95 0.92 1rk7A23 ALA 95 H -0.01 0.01 0.23 -0.55 8.40 8.08 1rk7A23 ALA 95 HA 0.08 0.23 0.98 -0.75 4.34 4.88 1rk7A23 ALA 95 HB3 0.10 0.03 -0.04 -0.04 1.41 1.46 1rk7A23 ASP 96 H 0.10 0.28 0.20 -0.55 8.40 8.42 1rk7A23 ASP 96 HA 0.13 0.15 0.91 -0.75 4.63 5.07 1rk7A23 ASP 96 HB2 0.11 -0.08 0.14 -0.04 2.71 2.84 1rk7A23 ASP 96 HB3 0.10 -0.04 0.14 -0.04 2.70 2.86 1rk7A23 VAL 97 H 0.20 0.14 0.26 -0.55 8.24 8.28 1rk7A23 VAL 97 HA 0.14 0.25 0.90 -0.75 4.13 4.68 1rk7A23 VAL 97 HB 0.15 -0.13 -0.15 -0.04 2.12 1.96 1rk7A23 VAL 97 HG13 0.14 0.05 -0.08 -0.04 0.97 1.03 1rk7A23 VAL 97 HG23 0.13 0.02 -0.26 -0.04 0.95 0.80 1rk7A23 SER 98 H 0.13 0.10 0.02 -0.55 8.46 8.17 1rk7A23 SER 98 HA 0.19 0.25 0.64 -0.75 4.49 4.83 1rk7A23 SER 98 HB2 0.04 -0.01 0.10 -0.04 3.95 4.04 1rk7A23 SER 98 HB3 0.10 0.20 0.15 -0.04 3.93 4.35 1rk7A23 ILE 99 H 0.07 0.73 0.41 -0.55 8.25 8.92 1rk7A23 ILE 99 HA 0.03 0.19 0.77 -0.75 4.18 4.41 1rk7A23 ILE 99 HB 0.01 -0.04 -0.00 -0.04 1.89 1.82 1rk7A23 ILE 99 HG12 0.07 0.24 -0.36 -0.04 1.49 1.39 1rk7A23 ILE 99 HG13 0.08 -0.19 -0.31 -0.04 1.21 0.76 1rk7A23 ILE 99 HG23 0.02 0.01 0.08 -0.04 0.93 1.00 1rk7A23 ILE 99 HD13 0.10 0.01 -0.05 -0.04 0.88 0.90 1rk7A23 GLU 100 H -0.00 0.22 0.10 -0.55 8.60 8.37 1rk7A23 GLU 100 HA -0.03 0.39 0.84 -0.75 4.29 4.73 1rk7A23 GLU 100 HB2 -0.00 -0.01 0.02 -0.04 2.09 2.06 1rk7A23 GLU 100 HB3 -0.01 -0.02 -0.09 -0.04 1.99 1.82 1rk7A23 GLU 100 HG2 -0.00 0.04 -0.28 -0.04 2.34 2.05 1rk7A23 GLU 100 HG3 0.01 0.10 -0.33 -0.04 2.34 2.08 1rk7A23 ASP 101 H -0.06 0.44 0.18 -0.55 8.40 8.40 1rk7A23 ASP 101 HA -0.03 0.26 1.02 -0.75 4.63 5.12 1rk7A23 ASP 101 HB2 -0.08 -0.04 0.17 -0.04 2.71 2.73 1rk7A23 ASP 101 HB3 -0.04 -0.01 0.02 -0.04 2.70 2.62 1rk7A23 SER 102 H -0.02 0.29 0.04 -0.55 8.46 8.22 1rk7A23 SER 102 HA -0.02 0.22 0.95 -0.75 4.49 4.89 1rk7A23 SER 102 HB2 -0.01 0.09 0.04 -0.04 3.95 4.02 1rk7A23 SER 102 HB3 -0.01 -0.03 -0.47 -0.04 3.93 3.38 1rk7A23 VAL 103 H -0.05 0.01 -0.10 -0.55 8.24 7.56 1rk7A23 VAL 103 HA -0.08 0.19 0.66 -0.75 4.13 4.15 1rk7A23 VAL 103 HB -0.08 -0.11 -0.05 -0.04 2.12 1.85 1rk7A23 VAL 103 HG13 -0.13 0.01 -0.13 -0.04 0.97 0.68 1rk7A23 VAL 103 HG23 -0.04 0.04 -0.13 -0.04 0.95 0.78 1rk7A23 ILE 104 H -0.08 -0.04 0.05 -0.55 8.25 7.63 1rk7A23 ILE 104 HA -0.38 0.22 0.61 -0.75 4.18 3.88 1rk7A23 ILE 104 HB -0.00 0.02 0.09 -0.04 1.89 1.96 1rk7A23 ILE 104 HG12 0.04 -0.04 -0.17 -0.04 1.49 1.28 1rk7A23 ILE 104 HG13 0.02 0.06 -0.05 -0.04 1.21 1.21 1rk7A23 ILE 104 HG23 -0.07 0.03 -0.05 -0.04 0.93 0.79 1rk7A23 ILE 104 HD13 -0.04 -0.02 -0.10 -0.04 0.88 0.68 1rk7A23 SER 105 H 0.13 0.26 0.13 -0.55 8.46 8.44 1rk7A23 SER 105 HA 0.09 0.27 0.62 -0.75 4.49 4.72 1rk7A23 SER 105 HB2 0.25 -0.10 -0.09 -0.04 3.95 3.97 1rk7A23 SER 105 HB3 0.08 -0.15 -0.06 -0.04 3.93 3.75 1rk7A23 LEU 106 H 0.06 0.26 0.15 -0.55 8.37 8.29 1rk7A23 LEU 106 HA 0.08 0.03 0.76 -0.75 4.35 4.46 1rk7A23 LEU 106 HB2 0.05 0.05 0.14 -0.04 1.64 1.84 1rk7A23 LEU 106 HB3 0.06 0.04 0.05 -0.04 1.64 1.75 1rk7A23 LEU 106 HG 0.10 0.12 -0.04 -0.04 1.64 1.78 1rk7A23 LEU 106 HD13 0.17 -0.03 -0.19 -0.04 0.93 0.84 1rk7A23 LEU 106 HD23 0.05 0.01 -0.02 -0.04 0.89 0.89 1rk7A23 SER 107 H 0.03 0.09 -0.02 -0.55 8.46 8.02 1rk7A23 SER 107 HA 0.01 0.20 0.72 -0.75 4.49 4.67 1rk7A23 SER 107 HB2 0.02 -0.07 -0.01 -0.04 3.95 3.84 1rk7A23 SER 107 HB3 0.01 0.07 0.21 -0.04 3.93 4.17 1rk7A23 GLY 108 H -0.00 -0.01 -0.13 -0.55 8.43 7.73 1rk7A23 GLY 108 HA2 -0.04 0.29 0.67 -0.51 4.01 4.43 1rk7A23 GLY 108 HA3 -0.06 -0.03 0.37 -0.51 4.01 3.78 1rk7A23 ASP 109 H -0.30 0.18 0.10 -0.55 8.40 7.84 1rk7A23 ASP 109 HA -0.13 0.25 0.69 -0.75 4.63 4.69 1rk7A23 ASP 109 HB2 -0.34 -0.03 0.10 -0.04 2.71 2.39 1rk7A23 ASP 109 HB3 -0.40 0.05 0.06 -0.04 2.70 2.37 1rk7A23 HIS 110 H -0.14 -0.28 -0.34 -0.55 8.41 7.11 1rk7A23 HIS 110 HA 0.01 0.33 0.91 -0.75 4.63 5.12 1rk7A23 HIS 110 HB2 0.01 -0.28 0.06 -0.04 3.26 3.02 1rk7A23 HIS 110 HB3 0.01 0.07 0.00 -0.04 3.20 3.25 1rk7A23 HIS 110 HD2 0.01 0.12 -0.11 -0.04 6.97 6.94 1rk7A23 HIS 110 HE1 0.00 0.04 -0.06 -0.04 7.75 7.69 1rk7A23 SER 111 H 0.09 -0.27 -0.17 -0.55 8.46 7.57 1rk7A23 SER 111 HA 0.06 -0.05 -0.03 -0.75 4.49 3.71 1rk7A23 SER 111 HB2 0.01 -0.13 -0.18 -0.04 3.95 3.61 1rk7A23 SER 111 HB3 0.02 0.20 -0.01 -0.04 3.93 4.10 1rk7A23 ILE 112 H 0.08 0.45 0.35 -0.55 8.25 8.57 1rk7A23 ILE 112 HA 0.05 0.26 0.65 -0.75 4.18 4.38 1rk7A23 ILE 112 HB 0.09 0.01 0.09 -0.04 1.89 2.03 1rk7A23 ILE 112 HG12 0.12 -0.06 -0.11 -0.04 1.49 1.40 1rk7A23 ILE 112 HG13 0.13 -0.01 -0.09 -0.04 1.21 1.20 1rk7A23 ILE 112 HG23 0.06 -0.01 -0.06 -0.04 0.93 0.88 1rk7A23 ILE 112 HD13 0.30 -0.01 -0.10 -0.04 0.88 1.02 1rk7A23 ILE 113 H 0.04 0.07 -0.05 -0.55 8.25 7.76 1rk7A23 ILE 113 HA -0.02 -0.13 0.44 -0.75 4.18 3.72 1rk7A23 ILE 113 HB 0.01 0.07 0.15 -0.04 1.89 2.07 1rk7A23 ILE 113 HG12 0.00 -0.10 0.07 -0.04 1.49 1.43 1rk7A23 ILE 113 HG13 0.03 0.04 0.27 -0.04 1.21 1.52 1rk7A23 ILE 113 HG23 -0.03 0.07 -0.03 -0.04 0.93 0.90 1rk7A23 ILE 113 HD13 0.00 -0.02 0.03 -0.04 0.88 0.84 1rk7A23 GLY 114 H -0.06 -0.08 0.29 -0.55 8.43 8.03 1rk7A23 GLY 114 HA2 -0.04 -0.03 0.28 -0.51 4.01 3.72 1rk7A23 GLY 114 HA3 -0.02 0.30 0.91 -0.51 4.01 4.69 1rk7A23 ARG 115 H -0.06 0.07 0.17 -0.55 8.46 8.08 1rk7A23 ARG 115 HA -0.02 0.25 0.69 -0.75 4.34 4.51 1rk7A23 ARG 115 HB2 -0.03 -0.02 0.18 -0.04 1.90 1.99 1rk7A23 ARG 115 HB3 -0.02 -0.06 0.07 -0.04 1.80 1.75 1rk7A23 ARG 115 HG2 0.03 -0.02 0.04 -0.04 1.67 1.67 1rk7A23 ARG 115 HG3 0.02 0.15 0.00 -0.04 1.67 1.80 1rk7A23 ARG 115 HD2 0.08 0.01 0.04 -0.04 3.22 3.30 1rk7A23 ARG 115 HD3 0.10 -0.08 -0.00 -0.04 3.22 3.20 1rk7A23 THR 116 H -0.02 0.43 0.05 -0.55 8.28 8.19 1rk7A23 THR 116 HA -0.06 0.02 -0.23 -0.75 4.39 3.36 1rk7A23 THR 116 HB 0.01 0.10 -0.04 -0.04 4.32 4.35 1rk7A23 THR 116 HG23 0.11 -0.02 0.09 -0.04 1.22 1.36 1rk7A23 LEU 117 H -0.13 0.75 0.00 -0.55 8.37 8.45 1rk7A23 LEU 117 HA -0.08 0.05 0.37 -0.75 4.35 3.93 1rk7A23 LEU 117 HB2 -0.18 0.02 0.25 -0.04 1.64 1.68 1rk7A23 LEU 117 HB3 -0.19 -0.03 0.03 -0.04 1.64 1.41 1rk7A23 LEU 117 HG -0.41 -0.06 0.00 -0.04 1.64 1.13 1rk7A23 LEU 117 HD13 -1.14 -0.01 -0.05 -0.04 0.93 -0.31 1rk7A23 LEU 117 HD23 -0.35 0.06 0.07 -0.04 0.89 0.62 1rk7A23 VAL 118 H 0.13 0.14 0.35 -0.55 8.24 8.31 1rk7A23 VAL 118 HA -0.01 0.03 0.36 -0.75 4.13 3.76 1rk7A23 VAL 118 HB -0.02 0.05 -0.08 -0.04 2.12 2.04 1rk7A23 VAL 118 HG13 -0.20 -0.08 0.05 -0.04 0.97 0.69 1rk7A23 VAL 118 HG23 0.13 -0.05 -0.03 -0.04 0.95 0.96 1rk7A23 VAL 119 H -0.10 -0.00 -0.01 -0.55 8.24 7.58 1rk7A23 VAL 119 HA -0.08 0.29 0.54 -0.75 4.13 4.13 1rk7A23 VAL 119 HB -0.03 -0.07 -0.18 -0.04 2.12 1.81 1rk7A23 VAL 119 HG13 0.02 0.05 -0.29 -0.04 0.97 0.71 1rk7A23 VAL 119 HG23 -0.01 0.07 -0.43 -0.04 0.95 0.54 1rk7A23 HIS 120 H 0.25 0.29 -0.20 -0.55 8.41 8.21 1rk7A23 HIS 120 HA -0.00 0.34 0.46 -0.75 4.63 4.67 1rk7A23 HIS 120 HB2 0.02 0.04 0.11 -0.04 3.26 3.39 1rk7A23 HIS 120 HB3 0.01 -0.09 -0.06 -0.04 3.20 3.02 1rk7A23 HIS 120 HD2 -0.06 0.07 -0.59 -0.04 6.97 6.35 1rk7A23 HIS 120 HE1 -0.09 -0.04 -0.05 -0.04 7.75 7.52 1rk7A23 GLU 121 H 0.05 0.28 0.17 -0.55 8.60 8.56 1rk7A23 GLU 121 HA 0.02 0.04 0.28 -0.75 4.29 3.88 1rk7A23 GLU 121 HB2 0.02 -0.02 0.19 -0.04 2.09 2.24 1rk7A23 GLU 121 HB3 0.03 0.04 -0.05 -0.04 1.99 1.98 1rk7A23 GLU 121 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 1rk7A23 GLU 121 HG3 0.00 -0.01 0.06 -0.04 2.34 2.35 1rk7A23 LYS 122 H 0.09 -0.07 -0.29 -0.55 8.42 7.59 1rk7A23 LYS 122 HA 0.06 0.31 0.89 -0.75 4.32 4.82 1rk7A23 LYS 122 HB2 0.05 -0.11 -0.26 -0.04 1.87 1.51 1rk7A23 LYS 122 HB3 0.04 0.06 -0.00 -0.04 1.79 1.84 1rk7A23 LYS 122 HG2 0.03 0.15 -0.08 -0.04 1.46 1.52 1rk7A23 LYS 122 HG3 0.03 0.05 -0.14 -0.04 1.46 1.35 1rk7A23 LYS 122 HD2 0.03 -0.01 0.01 -0.04 1.69 1.67 1rk7A23 LYS 122 HD3 0.03 -0.02 0.03 -0.04 1.68 1.68 1rk7A23 LYS 122 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 1rk7A23 LYS 122 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1rk7A23 ALA 123 H 0.04 0.17 0.03 -0.55 8.40 8.10 1rk7A23 ALA 123 HA -0.00 0.00 0.56 -0.75 4.34 4.14 1rk7A23 ALA 123 HB3 0.02 0.08 -0.31 -0.04 1.41 1.16 1rk7A23 ASP 124 H -0.03 0.23 -0.11 -0.55 8.40 7.94 1rk7A23 ASP 124 HA -0.01 0.09 0.65 -0.75 4.63 4.61 1rk7A23 ASP 124 HB2 -0.03 0.20 0.09 -0.04 2.71 2.92 1rk7A23 ASP 124 HB3 -0.04 -0.13 -0.40 -0.04 2.70 2.09 1rk7A23 ASP 125 H -0.00 0.17 -0.04 -0.55 8.40 7.98 1rk7A23 ASP 125 HA -0.01 0.19 0.59 -0.75 4.63 4.65 1rk7A23 ASP 125 HB2 0.00 -0.03 0.08 -0.04 2.71 2.72 1rk7A23 ASP 125 HB3 0.00 0.10 0.16 -0.04 2.70 2.92 1rk7A23 LEU 126 H 0.00 0.38 -0.71 -0.55 8.37 7.50 1rk7A23 LEU 126 HA 0.03 0.01 0.18 -0.75 4.35 3.82 1rk7A23 LEU 126 HB2 0.03 0.09 -0.04 -0.04 1.64 1.68 1rk7A23 LEU 126 HB3 0.09 -0.01 -0.01 -0.04 1.64 1.67 1rk7A23 LEU 126 HG 0.01 0.08 -0.02 -0.04 1.64 1.68 1rk7A23 LEU 126 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.75 1rk7A23 LEU 126 HD23 0.03 0.06 -0.13 -0.04 0.89 0.81 1rk7A23 GLY 127 H 0.01 -0.04 -0.16 -0.55 8.43 7.69 1rk7A23 GLY 127 HA2 -0.00 0.32 0.61 -0.51 4.01 4.43 1rk7A23 GLY 127 HA3 -0.00 -0.06 0.19 -0.51 4.01 3.62 1rk7A23 LYS 128 H -0.00 0.04 -0.20 -0.55 8.42 7.71 1rk7A23 LYS 128 HA -0.02 -0.40 -0.08 -0.75 4.32 3.07 1rk7A23 LYS 128 HB2 -0.10 -0.06 -0.00 -0.04 1.87 1.66 1rk7A23 LYS 128 HB3 -0.07 0.03 -0.28 -0.04 1.79 1.43 1rk7A23 LYS 128 HG2 -0.11 0.07 -0.71 -0.04 1.46 0.67 1rk7A23 LYS 128 HG3 -0.10 0.22 -0.19 -0.04 1.46 1.35 1rk7A23 LYS 128 HD2 -0.24 0.01 -0.04 -0.04 1.69 1.38 1rk7A23 LYS 128 HD3 -0.61 -0.07 -0.09 -0.04 1.68 0.87 1rk7A23 LYS 128 HE2 -0.54 -0.01 -0.06 -0.04 2.99 2.34 1rk7A23 LYS 128 HE3 -0.18 0.08 -0.15 -0.04 2.99 2.70 1rk7A23 GLY 129 H -0.01 -0.12 -0.84 -0.55 8.43 6.92 1rk7A23 GLY 129 HA2 -0.02 0.18 0.28 -0.51 4.01 3.94 1rk7A23 GLY 129 HA3 -0.01 -0.04 0.18 -0.51 4.01 3.63 1rk7A23 GLY 130 H -0.01 -0.30 -0.54 -0.55 8.43 7.04 1rk7A23 GLY 130 HA2 -0.01 0.28 0.71 -0.51 4.01 4.48 1rk7A23 GLY 130 HA3 -0.00 -0.11 0.31 -0.51 4.01 3.70 1rk7A23 ASN 131 H -0.00 0.28 0.13 -0.55 8.53 8.38 1rk7A23 ASN 131 HA -0.01 0.12 0.68 -0.75 4.76 4.80 1rk7A23 ASN 131 HB2 -0.01 0.02 0.01 -0.04 2.88 2.86 1rk7A23 ASN 131 HB3 -0.01 0.19 -0.12 -0.04 2.79 2.81 1rk7A23 ASN 131 HD21 -0.01 0.04 -0.21 -0.04 7.03 6.81 1rk7A23 ASN 131 HD22 -0.01 0.05 -0.02 -0.04 7.74 7.72 1rk7A23 GLU 132 H 0.01 0.20 0.09 -0.55 8.60 8.36 1rk7A23 GLU 132 HA 0.02 0.06 0.28 -0.75 4.29 3.90 1rk7A23 GLU 132 HB2 -0.00 -0.02 -0.31 -0.04 2.09 1.72 1rk7A23 GLU 132 HB3 -0.01 0.11 0.19 -0.04 1.99 2.24 1rk7A23 GLU 132 HG2 -0.02 0.05 0.09 -0.04 2.34 2.41 1rk7A23 GLU 132 HG3 -0.00 -0.02 0.09 -0.04 2.34 2.36 1rk7A23 GLN 133 H 0.02 -0.22 -0.54 -0.55 8.47 7.19 1rk7A23 GLN 133 HA 0.04 0.37 0.87 -0.75 4.36 4.89 1rk7A23 GLN 133 HB2 0.01 0.07 -0.11 -0.04 2.15 2.09 1rk7A23 GLN 133 HB3 0.02 -0.14 0.06 -0.04 2.02 1.92 1rk7A23 GLN 133 HG2 0.01 0.04 -0.01 -0.04 2.40 2.41 1rk7A23 GLN 133 HG3 0.03 -0.03 0.04 -0.04 2.39 2.39 1rk7A23 GLN 133 HE21 0.00 -0.13 0.10 -0.04 6.97 6.91 1rk7A23 GLN 133 HE22 -0.02 0.06 0.11 -0.04 7.69 7.79 1rk7A23 SER 134 H 0.02 0.23 -0.00 -0.55 8.46 8.16 1rk7A23 SER 134 HA 0.04 -0.17 0.54 -0.75 4.49 4.14 1rk7A23 SER 134 HB2 0.01 -0.09 -0.08 -0.04 3.95 3.75 1rk7A23 SER 134 HB3 0.02 0.08 -0.11 -0.04 3.93 3.88 1rk7A23 THR 135 H 0.02 -0.04 -0.27 -0.55 8.28 7.44 1rk7A23 THR 135 HA 0.00 0.18 0.22 -0.75 4.39 4.04 1rk7A23 THR 135 HB 0.04 0.15 -0.08 -0.04 4.32 4.38 1rk7A23 THR 135 HG23 -0.04 -0.01 0.01 -0.04 1.22 1.13 1rk7A23 LYS 136 H 0.08 0.02 -0.84 -0.55 8.42 7.13 1rk7A23 LYS 136 HA 0.08 -0.03 0.66 -0.75 4.32 4.28 1rk7A23 LYS 136 HB2 0.24 -0.03 -0.04 -0.04 1.87 2.00 1rk7A23 LYS 136 HB3 0.16 0.18 -0.07 -0.04 1.79 2.02 1rk7A23 LYS 136 HG2 0.12 -0.24 -0.26 -0.04 1.46 1.04 1rk7A23 LYS 136 HG3 0.21 0.16 -0.05 -0.04 1.46 1.74 1rk7A23 LYS 136 HD2 0.42 -0.06 -0.11 -0.04 1.69 1.90 1rk7A23 LYS 136 HD3 0.35 0.08 -0.09 -0.04 1.68 1.97 1rk7A23 LYS 136 HE2 0.05 -0.14 -0.20 -0.04 2.99 2.65 1rk7A23 LYS 136 HE3 0.05 0.06 -0.20 -0.04 2.99 2.86 1rk7A23 THR 137 H 0.08 -0.12 -0.18 -0.55 8.28 7.51 1rk7A23 THR 137 HA -0.03 0.26 0.88 -0.75 4.39 4.75 1rk7A23 THR 137 HB 0.05 0.03 0.07 -0.04 4.32 4.43 1rk7A23 THR 137 HG23 0.20 -0.01 -0.19 -0.04 1.22 1.18 1rk7A23 GLY 138 H 0.04 -0.04 0.22 -0.55 8.43 8.11 1rk7A23 GLY 138 HA2 0.01 -0.11 0.38 -0.51 4.01 3.79 1rk7A23 GLY 138 HA3 0.01 0.16 0.52 -0.51 4.01 4.20 1rk7A23 ASN 139 H 0.04 -0.01 0.08 -0.55 8.53 8.10 1rk7A23 ASN 139 HA 0.04 0.07 0.25 -0.75 4.76 4.36 1rk7A23 ASN 139 HB2 0.02 -0.25 -0.11 -0.04 2.88 2.50 1rk7A23 ASN 139 HB3 0.02 0.19 0.06 -0.04 2.79 3.01 1rk7A23 ASN 139 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.93 1rk7A23 ASN 139 HD22 0.01 0.08 -0.00 -0.04 7.74 7.79 1rk7A23 ALA 140 H 0.04 -0.22 -0.67 -0.55 8.40 7.00 1rk7A23 ALA 140 HA 0.03 0.23 0.83 -0.75 4.34 4.68 1rk7A23 ALA 140 HB3 0.03 -0.04 -0.05 -0.04 1.41 1.31 1rk7A23 GLY 141 H 0.07 0.04 -0.04 -0.55 8.43 7.95 1rk7A23 GLY 141 HA2 0.05 0.19 0.39 -0.51 4.01 4.13 1rk7A23 GLY 141 HA3 0.06 -0.03 0.38 -0.51 4.01 3.92 1rk7A23 SER 142 H 0.07 0.29 0.23 -0.55 8.46 8.51 1rk7A23 SER 142 HA 0.29 0.05 0.35 -0.75 4.49 4.42 1rk7A23 SER 142 HB2 0.18 -0.06 0.21 -0.04 3.95 4.23 1rk7A23 SER 142 HB3 0.10 0.11 -0.40 -0.04 3.93 3.70 1rk7A23 ARG 143 H -0.10 0.07 0.09 -0.55 8.46 7.96 1rk7A23 ARG 143 HA -0.40 -0.01 0.15 -0.75 4.34 3.33 1rk7A23 ARG 143 HB2 -0.18 0.05 0.05 -0.04 1.90 1.78 1rk7A23 ARG 143 HB3 -0.23 0.01 0.08 -0.04 1.80 1.63 1rk7A23 ARG 143 HG2 -0.39 0.03 0.00 -0.04 1.67 1.26 1rk7A23 ARG 143 HG3 -0.24 -0.01 0.06 -0.04 1.67 1.44 1rk7A23 ARG 143 HD2 -0.16 -0.05 0.02 -0.04 3.22 2.98 1rk7A23 ARG 143 HD3 -0.15 0.02 0.03 -0.04 3.22 3.08 1rk7A23 LEU 144 H -0.14 -0.12 0.24 -0.55 8.37 7.81 1rk7A23 LEU 144 HA -0.06 0.14 0.49 -0.75 4.35 4.17 1rk7A23 LEU 144 HB2 -0.05 0.09 -0.02 -0.04 1.64 1.61 1rk7A23 LEU 144 HB3 -0.03 -0.10 0.22 -0.04 1.64 1.68 1rk7A23 LEU 144 HG -0.01 -0.05 0.12 -0.04 1.64 1.66 1rk7A23 LEU 144 HD13 -0.03 -0.01 0.12 -0.04 0.93 0.97 1rk7A23 LEU 144 HD23 -0.02 0.05 0.07 -0.04 0.89 0.95 1rk7A23 ALA 145 H -0.08 0.21 0.26 -0.55 8.40 8.25 1rk7A23 ALA 145 HA -0.03 0.11 0.21 -0.75 4.34 3.87 1rk7A23 ALA 145 HB3 -0.02 0.07 -0.12 -0.04 1.41 1.30 1rk7A23 CYS 146 H -0.03 0.05 -0.09 -0.55 8.50 7.87 1rk7A23 CYS 146 HA -0.01 0.03 0.35 -0.75 4.58 4.20 1rk7A23 CYS 146 HB2 -0.02 0.09 0.15 -0.04 2.97 3.14 1rk7A23 CYS 146 HB3 -0.01 -0.11 0.03 -0.04 2.97 2.84 1rk7A23 GLY 147 H -0.03 0.40 -0.32 -0.55 8.43 7.93 1rk7A23 GLY 147 HA2 -0.08 0.25 0.34 -0.51 4.01 4.02 1rk7A23 GLY 147 HA3 -0.10 0.06 0.25 -0.51 4.01 3.71 1rk7A23 VAL 148 H -0.07 0.47 -0.18 -0.55 8.24 7.91 1rk7A23 VAL 148 HA -0.10 -0.06 0.12 -0.75 4.13 3.33 1rk7A23 VAL 148 HB -0.06 0.10 0.01 -0.04 2.12 2.13 1rk7A23 VAL 148 HG13 -0.06 -0.00 -0.30 -0.04 0.97 0.57 1rk7A23 VAL 148 HG23 -0.03 -0.00 -0.17 -0.04 0.95 0.70 1rk7A23 ILE 149 H -0.16 -0.03 -0.01 -0.55 8.25 7.50 1rk7A23 ILE 149 HA -0.27 0.15 0.37 -0.75 4.18 3.68 1rk7A23 ILE 149 HB -0.20 -0.24 0.20 -0.04 1.89 1.62 1rk7A23 ILE 149 HG12 -1.07 -0.03 -0.09 -0.04 1.49 0.26 1rk7A23 ILE 149 HG13 -0.68 0.05 -0.17 -0.04 1.21 0.37 1rk7A23 ILE 149 HG23 -0.12 -0.01 -0.13 -0.04 0.93 0.62 1rk7A23 ILE 149 HD13 -0.47 0.03 0.04 -0.04 0.88 0.43 1rk7A23 GLY 150 H -0.14 0.82 0.37 -0.55 8.43 8.94 1rk7A23 GLY 150 HA2 -0.06 0.09 0.94 -0.51 4.01 4.47 1rk7A23 GLY 150 HA3 -0.07 0.09 0.34 -0.51 4.01 3.87 1rk7A23 ILE 151 H -0.03 0.12 0.10 -0.55 8.25 7.88 1rk7A23 ILE 151 HA -0.02 -0.09 0.31 -0.75 4.18 3.63 1rk7A23 ILE 151 HB -0.01 0.01 0.08 -0.04 1.89 1.93 1rk7A23 ILE 151 HG12 -0.01 -0.04 0.07 -0.04 1.49 1.46 1rk7A23 ILE 151 HG13 -0.00 0.04 0.02 -0.04 1.21 1.23 1rk7A23 ILE 151 HG23 0.00 0.00 -0.06 -0.04 0.93 0.83 1rk7A23 ILE 151 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 1rk7A23 ALA 152 H -0.01 0.30 0.27 -0.55 8.40 8.41 1rk7A23 ALA 152 HA -0.02 0.17 0.89 -0.75 4.34 4.62 1rk7A23 ALA 152 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 1rk7A23 GLN 153 H 0.00 0.10 0.07 -0.55 8.47 8.10 1rk7A23 GLN 153 HA 0.01 0.15 0.42 -0.75 4.36 4.19 1rk7A23 GLN 153 HB2 0.00 0.05 -0.40 -0.04 2.15 1.76 1rk7A23 GLN 153 HB3 0.00 0.01 0.01 -0.04 2.02 1.99 1rk7A23 GLN 153 HG2 0.01 -0.02 0.06 -0.04 2.40 2.41 1rk7A23 GLN 153 HG3 0.01 0.05 0.07 -0.04 2.39 2.48 1rk7A23 GLN 153 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 1rk7A23 GLN 153 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.64