============================================================================= 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 -2.742 0.175 -4.306 -99.200 -91.000 TRP 32 1.040 -4.913 -7.492 0.118 -99.200 -91.000 TRP6 32 1.020 -6.179 -7.716 -1.847 -99.200 -91.000 HIS 43 0.900 3.552 3.268 11.473 -99.200 -91.000 PHE 45 1.000 0.351 12.197 7.123 -99.200 -91.000 HIS 46 0.900 0.456 5.866 1.120 -99.200 -91.000 HIS 48 0.900 8.472 9.356 -1.639 -99.200 -91.000 HIS 63 0.900 9.866 20.488 0.152 -99.200 -91.000 PHE 64 1.000 3.553 15.775 1.469 -99.200 -91.000 HIS 71 0.900 -1.606 22.507 5.789 -99.200 -91.000 HIS 80 0.900 -6.628 16.492 -5.784 -99.200 -91.000 HIS 110 0.900 -9.244 10.664 -9.527 -99.200 -91.000 HIS 120 0.900 8.192 10.535 6.540 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rk7A21 ALA 1 HA 0.02 -0.06 0.15 -0.75 4.34 3.70 1rk7A21 ALA 1 HB3 0.03 -0.04 0.07 -0.04 1.41 1.43 1rk7A21 THR 2 H 0.03 0.37 0.23 -0.55 8.28 8.36 1rk7A21 THR 2 HA 0.01 0.22 0.97 -0.75 4.39 4.83 1rk7A21 THR 2 HB 0.02 0.01 0.02 -0.04 4.32 4.32 1rk7A21 THR 2 HG23 0.01 -0.04 -0.14 -0.04 1.22 1.02 1rk7A21 LYS 3 H 0.00 0.33 0.18 -0.55 8.42 8.38 1rk7A21 LYS 3 HA -0.01 0.37 1.19 -0.75 4.32 5.11 1rk7A21 LYS 3 HB2 0.02 -0.02 -0.09 -0.04 1.87 1.74 1rk7A21 LYS 3 HB3 0.00 0.04 0.13 -0.04 1.79 1.92 1rk7A21 LYS 3 HG2 -0.07 0.12 -0.21 -0.04 1.46 1.26 1rk7A21 LYS 3 HG3 -0.02 -0.05 -0.08 -0.04 1.46 1.27 1rk7A21 LYS 3 HD2 0.04 -0.02 -0.09 -0.04 1.69 1.59 1rk7A21 LYS 3 HD3 0.03 0.03 -0.07 -0.04 1.68 1.62 1rk7A21 LYS 3 HE2 -0.02 -0.06 -0.18 -0.04 2.99 2.70 1rk7A21 LYS 3 HE3 -0.05 0.04 -0.19 -0.04 2.99 2.74 1rk7A21 ALA 4 H 0.01 0.69 0.30 -0.55 8.40 8.84 1rk7A21 ALA 4 HA -0.05 0.12 0.52 -0.75 4.34 4.18 1rk7A21 ALA 4 HB3 -0.08 -0.00 -0.03 -0.04 1.41 1.25 1rk7A21 VAL 5 H -0.07 0.35 0.21 -0.55 8.24 8.18 1rk7A21 VAL 5 HA -0.07 0.20 1.05 -0.75 4.13 4.55 1rk7A21 VAL 5 HB -0.04 0.07 0.05 -0.04 2.12 2.16 1rk7A21 VAL 5 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.86 1rk7A21 VAL 5 HG23 -0.04 0.01 -0.37 -0.04 0.95 0.51 1rk7A21 ALA 6 H -0.05 0.23 0.10 -0.55 8.40 8.14 1rk7A21 ALA 6 HA -0.05 0.42 0.60 -0.75 4.34 4.56 1rk7A21 ALA 6 HB3 -0.05 -0.02 -0.22 -0.04 1.41 1.09 1rk7A21 VAL 7 H -0.03 0.26 0.02 -0.55 8.24 7.95 1rk7A21 VAL 7 HA -0.01 0.18 0.81 -0.75 4.13 4.35 1rk7A21 VAL 7 HB -0.01 0.11 0.10 -0.04 2.12 2.27 1rk7A21 VAL 7 HG13 -0.01 -0.03 -0.01 -0.04 0.97 0.88 1rk7A21 VAL 7 HG23 -0.01 0.01 0.11 -0.04 0.95 1.02 1rk7A21 LEU 8 H -0.02 0.42 0.18 -0.55 8.37 8.41 1rk7A21 LEU 8 HA -0.01 -0.25 0.33 -0.75 4.35 3.66 1rk7A21 LEU 8 HB2 -0.01 0.13 0.28 -0.04 1.64 1.99 1rk7A21 LEU 8 HB3 -0.01 -0.12 -0.03 -0.04 1.64 1.44 1rk7A21 LEU 8 HG -0.01 -0.16 0.06 -0.04 1.64 1.49 1rk7A21 LEU 8 HD13 -0.02 -0.08 0.03 -0.04 0.93 0.81 1rk7A21 LEU 8 HD23 -0.02 -0.05 0.01 -0.04 0.89 0.78 1rk7A21 LYS 9 H -0.00 -0.24 0.03 -0.55 8.42 7.65 1rk7A21 LYS 9 HA -0.01 0.24 0.51 -0.75 4.32 4.31 1rk7A21 LYS 9 HB2 -0.00 -0.11 0.11 -0.04 1.87 1.83 1rk7A21 LYS 9 HB3 -0.00 -0.05 0.08 -0.04 1.79 1.78 1rk7A21 LYS 9 HG2 -0.00 0.07 0.04 -0.04 1.46 1.53 1rk7A21 LYS 9 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.42 1rk7A21 LYS 9 HD2 -0.00 0.16 -0.14 -0.04 1.69 1.66 1rk7A21 LYS 9 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.62 1rk7A21 LYS 9 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1rk7A21 LYS 9 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.86 1rk7A21 GLY 10 H -0.00 -0.12 -0.03 -0.55 8.43 7.74 1rk7A21 GLY 10 HA2 -0.01 -0.28 0.21 -0.51 4.01 3.42 1rk7A21 GLY 10 HA3 -0.01 0.67 0.56 -0.51 4.01 4.73 1rk7A21 ASP 11 H 0.00 -0.03 -0.07 -0.55 8.40 7.76 1rk7A21 ASP 11 HA 0.00 0.13 0.28 -0.75 4.63 4.28 1rk7A21 ASP 11 HB2 0.01 -0.12 0.13 -0.04 2.71 2.69 1rk7A21 ASP 11 HB3 0.00 -0.01 -0.04 -0.04 2.70 2.61 1rk7A21 GLY 12 H -0.00 -0.20 -0.64 -0.55 8.43 7.04 1rk7A21 GLY 12 HA2 -0.00 0.19 0.62 -0.51 4.01 4.31 1rk7A21 GLY 12 HA3 -0.00 -0.02 0.30 -0.51 4.01 3.78 1rk7A21 PRO 13 HA -0.01 0.18 0.55 -0.51 4.44 4.66 1rk7A21 PRO 13 HB2 -0.01 0.01 0.01 -0.04 2.28 2.25 1rk7A21 PRO 13 HB3 -0.01 0.03 0.09 -0.04 2.02 2.10 1rk7A21 PRO 13 HG2 -0.01 0.03 0.09 -0.04 2.03 2.09 1rk7A21 PRO 13 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 1rk7A21 PRO 13 HD2 -0.01 -0.05 0.16 -0.04 3.68 3.75 1rk7A21 PRO 13 HD3 -0.00 0.16 0.16 -0.04 3.65 3.92 1rk7A21 VAL 14 H -0.01 -0.10 -0.06 -0.55 8.24 7.51 1rk7A21 VAL 14 HA -0.02 0.10 0.41 -0.75 4.13 3.86 1rk7A21 VAL 14 HB -0.01 -0.25 0.05 -0.04 2.12 1.87 1rk7A21 VAL 14 HG13 -0.02 -0.05 -0.15 -0.04 0.97 0.71 1rk7A21 VAL 14 HG23 -0.03 0.00 -0.03 -0.04 0.95 0.85 1rk7A21 GLN 15 H -0.02 -0.24 0.09 -0.55 8.47 7.75 1rk7A21 GLN 15 HA -0.01 0.32 0.30 -0.75 4.36 4.22 1rk7A21 GLN 15 HB2 -0.01 0.33 -0.24 -0.04 2.15 2.19 1rk7A21 GLN 15 HB3 -0.00 -0.19 0.25 -0.04 2.02 2.03 1rk7A21 GLN 15 HG2 -0.01 0.27 0.26 -0.04 2.40 2.88 1rk7A21 GLN 15 HG3 -0.00 0.16 0.29 -0.04 2.39 2.79 1rk7A21 GLN 15 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.90 1rk7A21 GLN 15 HE22 0.00 -0.11 0.01 -0.04 7.69 7.55 1rk7A21 GLY 16 H -0.01 -0.02 0.15 -0.55 8.43 8.00 1rk7A21 GLY 16 HA2 -0.00 0.33 0.93 -0.51 4.01 4.76 1rk7A21 GLY 16 HA3 -0.01 -0.13 0.36 -0.51 4.01 3.72 1rk7A21 ILE 17 H 0.01 0.56 0.24 -0.55 8.25 8.50 1rk7A21 ILE 17 HA -0.01 0.24 1.05 -0.75 4.18 4.70 1rk7A21 ILE 17 HB 0.02 0.00 0.21 -0.04 1.89 2.08 1rk7A21 ILE 17 HG12 0.00 -0.00 -0.06 -0.04 1.49 1.39 1rk7A21 ILE 17 HG13 0.00 0.03 -0.68 -0.04 1.21 0.52 1rk7A21 ILE 17 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.80 1rk7A21 ILE 17 HD13 0.01 0.00 -0.03 -0.04 0.88 0.83 1rk7A21 ILE 18 H -0.03 0.66 0.24 -0.55 8.25 8.57 1rk7A21 ILE 18 HA -0.09 0.18 1.18 -0.75 4.18 4.70 1rk7A21 ILE 18 HB -0.03 -0.06 -0.07 -0.04 1.89 1.69 1rk7A21 ILE 18 HG12 0.14 -0.04 -0.18 -0.04 1.49 1.37 1rk7A21 ILE 18 HG13 0.14 -0.05 -0.48 -0.04 1.21 0.78 1rk7A21 ILE 18 HG23 -0.02 -0.00 0.03 -0.04 0.93 0.90 1rk7A21 ILE 18 HD13 -0.14 0.03 -0.32 -0.04 0.88 0.41 1rk7A21 ASN 19 H -0.42 0.74 0.44 -0.55 8.53 8.74 1rk7A21 ASN 19 HA -0.12 0.13 1.10 -0.75 4.76 5.11 1rk7A21 ASN 19 HB2 -0.85 -0.02 -0.01 -0.04 2.88 1.96 1rk7A21 ASN 19 HB3 -0.25 0.11 0.07 -0.04 2.79 2.68 1rk7A21 ASN 19 HD21 -0.74 0.08 0.08 -0.04 7.03 6.40 1rk7A21 ASN 19 HD22 -0.01 0.03 -0.05 -0.04 7.74 7.67 1rk7A21 PHE 20 H 0.00 0.72 0.17 -0.55 8.34 8.69 1rk7A21 PHE 20 HA -0.33 0.21 0.98 -0.75 4.62 4.72 1rk7A21 PHE 20 HB2 -0.14 -0.12 0.07 -0.04 3.15 2.91 1rk7A21 PHE 20 HB3 -0.11 0.01 -0.10 -0.04 3.06 2.82 1rk7A21 PHE 20 HD2 -0.12 -0.03 -0.38 -0.04 7.28 6.71 1rk7A21 PHE 20 HE2 -0.07 0.00 -0.16 -0.04 7.38 7.11 1rk7A21 PHE 20 HZ -0.03 0.04 -0.10 -0.04 7.32 7.18 1rk7A21 GLU 21 H -0.28 0.61 0.16 -0.55 8.60 8.55 1rk7A21 GLU 21 HA -0.02 0.26 1.14 -0.75 4.29 4.92 1rk7A21 GLU 21 HB2 -0.03 0.02 0.01 -0.04 2.09 2.04 1rk7A21 GLU 21 HB3 0.32 0.01 0.19 -0.04 1.99 2.47 1rk7A21 GLU 21 HG2 0.10 0.01 0.02 -0.04 2.34 2.44 1rk7A21 GLU 21 HG3 0.27 0.02 -0.02 -0.04 2.34 2.56 1rk7A21 GLN 22 H 0.04 0.50 0.23 -0.55 8.47 8.70 1rk7A21 GLN 22 HA 0.05 0.15 0.97 -0.75 4.36 4.78 1rk7A21 GLN 22 HB2 0.05 -0.05 -0.17 -0.04 2.15 1.94 1rk7A21 GLN 22 HB3 0.04 -0.01 0.22 -0.04 2.02 2.23 1rk7A21 GLN 22 HG2 0.03 -0.09 0.04 -0.04 2.40 2.33 1rk7A21 GLN 22 HG3 0.03 0.37 0.03 -0.04 2.39 2.78 1rk7A21 GLN 22 HE21 0.02 0.30 -0.24 -0.04 6.97 7.02 1rk7A21 GLN 22 HE22 0.03 -0.24 -0.09 -0.04 7.69 7.35 1rk7A21 LYS 23 H 0.05 0.20 0.07 -0.55 8.42 8.18 1rk7A21 LYS 23 HA 0.03 0.19 0.75 -0.75 4.32 4.54 1rk7A21 LYS 23 HB2 0.05 -0.04 0.11 -0.04 1.87 1.95 1rk7A21 LYS 23 HB3 0.03 0.01 0.22 -0.04 1.79 2.00 1rk7A21 LYS 23 HG2 0.03 0.04 0.10 -0.04 1.46 1.59 1rk7A21 LYS 23 HG3 0.04 0.02 0.01 -0.04 1.46 1.49 1rk7A21 LYS 23 HD2 0.04 0.01 0.00 -0.04 1.69 1.71 1rk7A21 LYS 23 HD3 0.03 -0.03 0.03 -0.04 1.68 1.68 1rk7A21 LYS 23 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1rk7A21 LYS 23 HE3 0.02 0.01 0.05 -0.04 2.99 3.03 1rk7A21 GLU 24 H 0.03 0.32 -0.66 -0.55 8.60 7.74 1rk7A21 GLU 24 HA 0.02 0.17 0.61 -0.75 4.29 4.34 1rk7A21 GLU 24 HB2 0.02 0.07 -0.10 -0.04 2.09 2.04 1rk7A21 GLU 24 HB3 0.02 -0.29 0.04 -0.04 1.99 1.71 1rk7A21 GLU 24 HG2 0.02 0.33 0.30 -0.04 2.34 2.94 1rk7A21 GLU 24 HG3 0.01 -0.00 -0.05 -0.04 2.34 2.26 1rk7A21 SER 25 H 0.01 0.20 0.13 -0.55 8.46 8.27 1rk7A21 SER 25 HA 0.02 0.19 0.70 -0.75 4.49 4.64 1rk7A21 SER 25 HB2 0.01 -0.00 0.09 -0.04 3.95 4.01 1rk7A21 SER 25 HB3 0.01 0.04 0.14 -0.04 3.93 4.08 1rk7A21 ASN 26 H 0.02 -0.09 -0.21 -0.55 8.53 7.70 1rk7A21 ASN 26 HA 0.02 0.12 0.44 -0.75 4.76 4.59 1rk7A21 ASN 26 HB2 0.02 0.03 0.20 -0.04 2.88 3.09 1rk7A21 ASN 26 HB3 0.02 0.12 0.01 -0.04 2.79 2.90 1rk7A21 ASN 26 HD21 0.02 0.03 -0.02 -0.04 7.03 7.01 1rk7A21 ASN 26 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.66 1rk7A21 GLY 27 H 0.02 0.02 -0.13 -0.55 8.43 7.78 1rk7A21 GLY 27 HA2 0.01 0.21 0.83 -0.51 4.01 4.55 1rk7A21 GLY 27 HA3 0.01 -0.00 0.34 -0.51 4.01 3.85 1rk7A21 PRO 28 HA -0.00 0.31 0.53 -0.51 4.44 4.76 1rk7A21 PRO 28 HB2 0.01 -0.02 -0.14 -0.04 2.28 2.08 1rk7A21 PRO 28 HB3 -0.00 0.01 -0.17 -0.04 2.02 1.82 1rk7A21 PRO 28 HG2 0.01 0.01 -0.01 -0.04 2.03 2.01 1rk7A21 PRO 28 HG3 0.00 0.05 0.01 -0.04 2.03 2.06 1rk7A21 PRO 28 HD2 0.01 0.05 0.14 -0.04 3.68 3.85 1rk7A21 PRO 28 HD3 0.01 0.14 0.17 -0.04 3.65 3.92 1rk7A21 VAL 29 H -0.01 0.33 0.18 -0.55 8.24 8.20 1rk7A21 VAL 29 HA 0.02 0.24 1.09 -0.75 4.13 4.73 1rk7A21 VAL 29 HB 0.00 -0.11 0.13 -0.04 2.12 2.10 1rk7A21 VAL 29 HG13 0.10 0.03 -0.24 -0.04 0.97 0.82 1rk7A21 VAL 29 HG23 0.04 0.05 -0.36 -0.04 0.95 0.64 1rk7A21 LYS 30 H 0.06 0.27 0.18 -0.55 8.42 8.37 1rk7A21 LYS 30 HA 0.08 0.14 0.61 -0.75 4.32 4.40 1rk7A21 LYS 30 HB2 0.28 -0.02 0.19 -0.04 1.87 2.28 1rk7A21 LYS 30 HB3 0.53 0.02 0.08 -0.04 1.79 2.38 1rk7A21 LYS 30 HG2 0.07 0.03 -0.01 -0.04 1.46 1.52 1rk7A21 LYS 30 HG3 0.08 -0.04 -0.01 -0.04 1.46 1.45 1rk7A21 LYS 30 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.70 1rk7A21 LYS 30 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.61 1rk7A21 LYS 30 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1rk7A21 LYS 30 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1rk7A21 VAL 31 H -0.08 0.55 0.57 -0.55 8.24 8.73 1rk7A21 VAL 31 HA -0.62 0.18 0.97 -0.75 4.13 3.91 1rk7A21 VAL 31 HB -0.32 -0.06 0.20 -0.04 2.12 1.90 1rk7A21 VAL 31 HG13 -0.76 -0.01 -0.19 -0.04 0.97 -0.03 1rk7A21 VAL 31 HG23 -1.21 0.04 -0.08 -0.04 0.95 -0.34 1rk7A21 TRP 32 H -0.52 0.63 0.37 -0.55 7.97 7.91 1rk7A21 TRP 32 HA -0.09 0.01 0.32 -0.75 4.62 4.11 1rk7A21 TRP 32 HB2 -0.05 0.21 0.28 -0.04 3.23 3.63 1rk7A21 TRP 32 HB3 -0.08 -0.05 -0.22 -0.04 3.23 2.85 1rk7A21 TRP 32 HD1 -0.02 0.02 -0.19 -0.04 7.22 6.98 1rk7A21 TRP 32 HE1 -0.01 -0.01 -0.04 -0.04 10.20 10.09 1rk7A21 TRP 32 HE3 -0.08 -0.10 -0.39 -0.04 7.59 6.97 1rk7A21 TRP 32 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.33 1rk7A21 TRP 32 HZ3 -0.04 -0.07 0.05 -0.04 7.13 7.03 1rk7A21 TRP 32 HH2 -0.01 -0.03 -0.03 -0.04 7.19 7.07 1rk7A21 GLY 33 H 0.16 0.22 0.42 -0.55 8.43 8.68 1rk7A21 GLY 33 HA2 0.05 0.29 0.74 -0.51 4.01 4.58 1rk7A21 GLY 33 HA3 -0.01 -0.08 0.41 -0.51 4.01 3.82 1rk7A21 SER 34 H 0.03 0.23 0.05 -0.55 8.46 8.23 1rk7A21 SER 34 HA 0.04 0.24 0.67 -0.75 4.49 4.68 1rk7A21 SER 34 HB2 0.04 0.03 -0.03 -0.04 3.95 3.95 1rk7A21 SER 34 HB3 0.07 0.07 -0.07 -0.04 3.93 3.96 1rk7A21 ILE 35 H 0.02 0.62 0.23 -0.55 8.25 8.57 1rk7A21 ILE 35 HA -0.00 0.03 0.71 -0.75 4.18 4.17 1rk7A21 ILE 35 HB 0.01 0.14 0.21 -0.04 1.89 2.20 1rk7A21 ILE 35 HG12 -0.03 -0.10 0.02 -0.04 1.49 1.34 1rk7A21 ILE 35 HG13 -0.01 -0.00 -0.03 -0.04 1.21 1.12 1rk7A21 ILE 35 HG23 -0.05 -0.04 -0.24 -0.04 0.93 0.56 1rk7A21 ILE 35 HD13 -0.02 0.03 -0.10 -0.04 0.88 0.75 1rk7A21 LYS 36 H -0.02 0.03 -0.15 -0.55 8.42 7.73 1rk7A21 LYS 36 HA -0.01 0.03 0.61 -0.75 4.32 4.19 1rk7A21 LYS 36 HB2 -0.00 0.33 0.05 -0.04 1.87 2.20 1rk7A21 LYS 36 HB3 -0.00 0.04 -0.00 -0.04 1.79 1.79 1rk7A21 LYS 36 HG2 0.01 0.11 -0.00 -0.04 1.46 1.54 1rk7A21 LYS 36 HG3 0.01 0.05 -0.41 -0.04 1.46 1.07 1rk7A21 LYS 36 HD2 0.01 0.07 -0.02 -0.04 1.69 1.71 1rk7A21 LYS 36 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 1rk7A21 LYS 36 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 1rk7A21 LYS 36 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1rk7A21 GLY 37 H -0.02 0.18 -0.08 -0.55 8.43 7.96 1rk7A21 GLY 37 HA2 -0.02 0.11 0.27 -0.51 4.01 3.85 1rk7A21 GLY 37 HA3 -0.03 0.08 0.59 -0.51 4.01 4.14 1rk7A21 LEU 38 H -0.08 -0.06 -0.20 -0.55 8.37 7.48 1rk7A21 LEU 38 HA -0.16 0.13 0.25 -0.75 4.35 3.81 1rk7A21 LEU 38 HB2 -0.17 0.01 -0.06 -0.04 1.64 1.38 1rk7A21 LEU 38 HB3 -0.60 0.01 0.08 -0.04 1.64 1.09 1rk7A21 LEU 38 HG -0.30 -0.01 -0.07 -0.04 1.64 1.22 1rk7A21 LEU 38 HD13 -0.81 0.04 -0.06 -0.04 0.93 0.06 1rk7A21 LEU 38 HD23 -0.12 -0.03 -0.13 -0.04 0.89 0.57 1rk7A21 THR 39 H -0.07 0.32 0.07 -0.55 8.28 8.05 1rk7A21 THR 39 HA 0.04 -0.01 0.41 -0.75 4.39 4.08 1rk7A21 THR 39 HB 0.04 0.04 -0.08 -0.04 4.32 4.28 1rk7A21 THR 39 HG23 0.00 0.03 -0.27 -0.04 1.22 0.95 1rk7A21 GLU 40 H 0.05 0.07 -0.10 -0.55 8.60 8.08 1rk7A21 GLU 40 HA 0.06 -0.08 0.16 -0.75 4.29 3.68 1rk7A21 GLU 40 HB2 0.03 -0.09 -0.11 -0.04 2.09 1.88 1rk7A21 GLU 40 HB3 0.03 0.03 0.03 -0.04 1.99 2.04 1rk7A21 GLU 40 HG2 0.01 -0.00 -0.15 -0.04 2.34 2.15 1rk7A21 GLU 40 HG3 0.01 0.24 -0.02 -0.04 2.34 2.53 1rk7A21 GLY 41 H -0.03 -0.07 0.26 -0.55 8.43 8.05 1rk7A21 GLY 41 HA2 -0.07 -0.02 0.36 -0.51 4.01 3.76 1rk7A21 GLY 41 HA3 -0.02 0.22 0.76 -0.51 4.01 4.46 1rk7A21 LEU 42 H -0.14 0.06 0.15 -0.55 8.37 7.90 1rk7A21 LEU 42 HA -0.39 0.20 0.32 -0.75 4.35 3.72 1rk7A21 LEU 42 HB2 -0.12 -0.11 0.10 -0.04 1.64 1.48 1rk7A21 LEU 42 HB3 -0.20 -0.04 0.06 -0.04 1.64 1.42 1rk7A21 LEU 42 HG -0.12 0.08 -0.05 -0.04 1.64 1.51 1rk7A21 LEU 42 HD13 -0.06 0.01 0.05 -0.04 0.93 0.89 1rk7A21 LEU 42 HD23 -0.05 0.00 0.01 -0.04 0.89 0.81 1rk7A21 HIS 43 H -0.24 0.22 0.08 -0.55 8.41 7.92 1rk7A21 HIS 43 HA -0.02 0.16 0.62 -0.75 4.63 4.65 1rk7A21 HIS 43 HB2 -0.02 -0.04 0.21 -0.04 3.26 3.37 1rk7A21 HIS 43 HB3 0.00 -0.05 0.08 -0.04 3.20 3.19 1rk7A21 HIS 43 HD2 -0.00 0.08 -0.23 -0.04 6.97 6.77 1rk7A21 HIS 43 HE1 -0.00 -0.17 -0.23 -0.04 7.75 7.30 1rk7A21 GLY 44 H -0.05 0.15 0.05 -0.55 8.43 8.03 1rk7A21 GLY 44 HA2 -0.28 0.03 0.32 -0.51 4.01 3.56 1rk7A21 GLY 44 HA3 0.19 -0.01 0.34 -0.51 4.01 4.02 1rk7A21 PHE 45 H 0.21 0.16 0.11 -0.55 8.34 8.27 1rk7A21 PHE 45 HA 0.09 0.16 0.95 -0.75 4.62 5.07 1rk7A21 PHE 45 HB2 0.12 0.04 0.17 -0.04 3.15 3.44 1rk7A21 PHE 45 HB3 -0.02 -0.01 0.04 -0.04 3.06 3.02 1rk7A21 PHE 45 HD2 0.10 0.03 -0.25 -0.04 7.28 7.12 1rk7A21 PHE 45 HE2 0.05 0.10 -0.02 -0.04 7.38 7.47 1rk7A21 PHE 45 HZ 0.03 -0.04 -0.01 -0.04 7.32 7.25 1rk7A21 HIS 46 H 0.30 0.10 0.15 -0.55 8.41 8.42 1rk7A21 HIS 46 HA -0.05 -0.07 0.27 -0.75 4.63 4.03 1rk7A21 HIS 46 HB2 -0.04 -0.05 0.46 -0.04 3.26 3.61 1rk7A21 HIS 46 HB3 0.00 0.24 0.23 -0.04 3.20 3.63 1rk7A21 HIS 46 HD2 0.08 0.02 0.06 -0.04 6.97 7.07 1rk7A21 HIS 46 HE1 0.08 0.05 -0.14 -0.04 7.75 7.69 1rk7A21 VAL 47 H -0.10 0.33 0.28 -0.55 8.24 8.20 1rk7A21 VAL 47 HA -0.36 -0.11 0.49 -0.75 4.13 3.39 1rk7A21 VAL 47 HB -0.20 0.18 -0.08 -0.04 2.12 1.99 1rk7A21 VAL 47 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.84 1rk7A21 VAL 47 HG23 -0.02 0.04 -0.22 -0.04 0.95 0.71 1rk7A21 HIS 48 H -0.44 0.17 0.18 -0.55 8.41 7.77 1rk7A21 HIS 48 HA -0.18 0.27 0.84 -0.75 4.63 4.81 1rk7A21 HIS 48 HB2 -0.16 -0.15 0.10 -0.04 3.26 3.02 1rk7A21 HIS 48 HB3 -0.15 0.11 0.01 -0.04 3.20 3.13 1rk7A21 HIS 48 HD2 -0.05 -0.02 -0.01 -0.04 6.97 6.85 1rk7A21 HIS 48 HE1 -0.03 0.05 -0.04 -0.04 7.75 7.69 1rk7A21 GLU 49 H -0.20 0.03 0.14 -0.55 8.60 8.02 1rk7A21 GLU 49 HA 0.00 -0.01 0.33 -0.75 4.29 3.85 1rk7A21 GLU 49 HB2 -0.18 -0.41 0.23 -0.04 2.09 1.69 1rk7A21 GLU 49 HB3 -0.11 0.00 0.03 -0.04 1.99 1.87 1rk7A21 GLU 49 HG2 0.00 0.24 -0.14 -0.04 2.34 2.40 1rk7A21 GLU 49 HG3 0.02 0.08 -0.23 -0.04 2.34 2.17 1rk7A21 GLU 50 H 0.06 -0.16 -0.50 -0.55 8.60 7.45 1rk7A21 GLU 50 HA 0.08 -0.10 0.30 -0.75 4.29 3.82 1rk7A21 GLU 50 HB2 0.05 0.24 -0.29 -0.04 2.09 2.04 1rk7A21 GLU 50 HB3 0.04 0.03 0.03 -0.04 1.99 2.04 1rk7A21 GLU 50 HG2 0.22 -0.13 0.06 -0.04 2.34 2.45 1rk7A21 GLU 50 HG3 0.05 -0.02 0.06 -0.04 2.34 2.39 1rk7A21 GLU 51 H 0.00 0.23 0.12 -0.55 8.60 8.41 1rk7A21 GLU 51 HA 0.00 0.15 0.30 -0.75 4.29 3.99 1rk7A21 GLU 51 HB2 -0.02 -0.11 -0.52 -0.04 2.09 1.39 1rk7A21 GLU 51 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.87 1rk7A21 GLU 51 HG2 0.00 0.02 0.21 -0.04 2.34 2.53 1rk7A21 GLU 51 HG3 0.00 0.14 0.01 -0.04 2.34 2.45 1rk7A21 ASP 52 H -0.01 0.23 0.07 -0.55 8.40 8.14 1rk7A21 ASP 52 HA -0.01 0.10 0.77 -0.75 4.63 4.74 1rk7A21 ASP 52 HB2 -0.00 0.04 0.07 -0.04 2.71 2.78 1rk7A21 ASP 52 HB3 -0.01 0.03 0.21 -0.04 2.70 2.89 1rk7A21 ASN 53 H -0.02 0.10 0.04 -0.55 8.53 8.10 1rk7A21 ASN 53 HA -0.02 0.04 0.25 -0.75 4.76 4.28 1rk7A21 ASN 53 HB2 -0.03 -0.03 -0.47 -0.04 2.88 2.31 1rk7A21 ASN 53 HB3 -0.03 -0.05 0.14 -0.04 2.79 2.80 1rk7A21 ASN 53 HD21 -0.01 -0.08 0.03 -0.04 7.03 6.93 1rk7A21 ASN 53 HD22 -0.01 -0.05 0.06 -0.04 7.74 7.70 1rk7A21 THR 54 H -0.02 0.01 0.13 -0.55 8.28 7.85 1rk7A21 THR 54 HA -0.04 0.11 0.56 -0.75 4.39 4.27 1rk7A21 THR 54 HB -0.06 0.07 -0.40 -0.04 4.32 3.90 1rk7A21 THR 54 HG23 -0.02 0.02 -0.26 -0.04 1.22 0.92 1rk7A21 ALA 55 H -0.02 0.06 0.10 -0.55 8.40 7.99 1rk7A21 ALA 55 HA -0.01 0.06 0.41 -0.75 4.34 4.04 1rk7A21 ALA 55 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.38 1rk7A21 GLY 56 H -0.02 0.66 -0.17 -0.55 8.43 8.35 1rk7A21 GLY 56 HA2 -0.01 0.21 0.83 -0.51 4.01 4.53 1rk7A21 GLY 56 HA3 -0.01 0.04 0.28 -0.51 4.01 3.80 1rk7A21 CYS 57 H -0.02 0.18 -0.03 -0.55 8.50 8.08 1rk7A21 CYS 57 HA -0.03 -0.01 0.45 -0.75 4.58 4.23 1rk7A21 CYS 57 HB2 -0.00 -0.03 -0.35 -0.04 2.97 2.55 1rk7A21 CYS 57 HB3 -0.01 0.06 0.10 -0.04 2.97 3.08 1rk7A21 THR 58 H -0.06 0.02 0.04 -0.55 8.28 7.74 1rk7A21 THR 58 HA -0.03 0.27 0.86 -0.75 4.39 4.73 1rk7A21 THR 58 HB -0.03 0.00 0.15 -0.04 4.32 4.41 1rk7A21 THR 58 HG23 -0.03 -0.05 -0.03 -0.04 1.22 1.07 1rk7A21 SER 59 H -0.04 0.21 0.02 -0.55 8.46 8.10 1rk7A21 SER 59 HA -0.07 -0.00 0.55 -0.75 4.49 4.21 1rk7A21 SER 59 HB2 -0.02 -0.00 0.01 -0.04 3.95 3.90 1rk7A21 SER 59 HB3 -0.02 0.03 -0.01 -0.04 3.93 3.89 1rk7A21 ALA 60 H -0.09 0.02 0.03 -0.55 8.40 7.81 1rk7A21 ALA 60 HA -0.03 0.26 0.97 -0.75 4.34 4.78 1rk7A21 ALA 60 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 1rk7A21 GLY 61 H -0.15 0.00 -0.02 -0.55 8.43 7.72 1rk7A21 GLY 61 HA2 -0.11 0.09 0.34 -0.51 4.01 3.82 1rk7A21 GLY 61 HA3 -0.06 0.15 0.51 -0.51 4.01 4.11 1rk7A21 PRO 62 HA -0.43 0.11 0.61 -0.51 4.44 4.22 1rk7A21 PRO 62 HB2 -0.40 -0.06 0.12 -0.04 2.28 1.91 1rk7A21 PRO 62 HB3 -0.21 -0.04 0.16 -0.04 2.02 1.89 1rk7A21 PRO 62 HG2 -0.13 0.10 0.10 -0.04 2.03 2.06 1rk7A21 PRO 62 HG3 -0.17 0.05 0.07 -0.04 2.03 1.94 1rk7A21 PRO 62 HD2 -0.12 0.20 0.17 -0.04 3.68 3.89 1rk7A21 PRO 62 HD3 -0.16 0.01 0.16 -0.04 3.65 3.63 1rk7A21 HIS 63 H -0.29 0.18 0.19 -0.55 8.41 7.94 1rk7A21 HIS 63 HA -0.04 0.17 0.85 -0.75 4.63 4.86 1rk7A21 HIS 63 HB2 0.04 0.09 0.11 -0.04 3.26 3.46 1rk7A21 HIS 63 HB3 0.08 -0.03 0.13 -0.04 3.20 3.33 1rk7A21 HIS 63 HD2 -0.00 -0.02 0.01 -0.04 6.97 6.91 1rk7A21 HIS 63 HE1 -0.00 -0.05 -0.07 -0.04 7.75 7.59 1rk7A21 PHE 64 H -0.44 -0.17 -0.03 -0.55 8.34 7.15 1rk7A21 PHE 64 HA 0.03 0.01 0.28 -0.75 4.62 4.19 1rk7A21 PHE 64 HB2 0.03 0.24 -0.14 -0.04 3.15 3.24 1rk7A21 PHE 64 HB3 0.01 -0.14 0.10 -0.04 3.06 2.98 1rk7A21 PHE 64 HD2 0.03 0.05 -0.29 -0.04 7.28 7.02 1rk7A21 PHE 64 HE2 0.06 0.10 -0.11 -0.04 7.38 7.39 1rk7A21 PHE 64 HZ 0.14 0.00 0.02 -0.04 7.32 7.44 1rk7A21 ASN 65 H 0.18 0.02 0.14 -0.55 8.53 8.33 1rk7A21 ASN 65 HA 0.09 0.24 0.65 -0.75 4.76 4.99 1rk7A21 ASN 65 HB2 0.06 0.11 -0.01 -0.04 2.88 3.00 1rk7A21 ASN 65 HB3 0.07 0.12 0.07 -0.04 2.79 3.01 1rk7A21 ASN 65 HD21 0.06 0.08 -0.76 -0.04 7.03 6.36 1rk7A21 ASN 65 HD22 0.10 -0.12 -0.27 -0.04 7.74 7.40 1rk7A21 PRO 66 HA 0.03 0.05 0.51 -0.51 4.44 4.52 1rk7A21 PRO 66 HB2 0.01 0.04 0.17 -0.04 2.28 2.46 1rk7A21 PRO 66 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1rk7A21 PRO 66 HG2 0.02 0.05 0.13 -0.04 2.03 2.19 1rk7A21 PRO 66 HG3 0.03 0.05 0.10 -0.04 2.03 2.17 1rk7A21 PRO 66 HD2 0.04 0.12 0.14 -0.04 3.68 3.93 1rk7A21 PRO 66 HD3 0.05 0.17 0.23 -0.04 3.65 4.06 1rk7A21 LEU 67 H 0.00 0.09 0.19 -0.55 8.37 8.11 1rk7A21 LEU 67 HA -0.10 0.13 0.37 -0.75 4.35 4.00 1rk7A21 LEU 67 HB2 -0.01 0.03 -0.64 -0.04 1.64 0.98 1rk7A21 LEU 67 HB3 0.01 -0.08 -0.22 -0.04 1.64 1.31 1rk7A21 LEU 67 HG -0.20 0.02 -0.05 -0.04 1.64 1.36 1rk7A21 LEU 67 HD13 -0.86 -0.00 -0.04 -0.04 0.93 -0.01 1rk7A21 LEU 67 HD23 -0.10 0.00 0.10 -0.04 0.89 0.84 1rk7A21 SER 68 H 0.01 0.24 0.06 -0.55 8.46 8.22 1rk7A21 SER 68 HA -0.02 0.13 0.12 -0.75 4.49 3.96 1rk7A21 SER 68 HB2 -0.11 -0.32 0.22 -0.04 3.95 3.70 1rk7A21 SER 68 HB3 -0.03 0.09 0.20 -0.04 3.93 4.15 1rk7A21 ARG 69 H -0.07 0.10 -0.10 -0.55 8.46 7.85 1rk7A21 ARG 69 HA -0.05 0.03 0.28 -0.75 4.34 3.84 1rk7A21 ARG 69 HB2 -0.13 0.08 -0.46 -0.04 1.90 1.35 1rk7A21 ARG 69 HB3 -0.33 0.15 0.21 -0.04 1.80 1.79 1rk7A21 ARG 69 HG2 0.03 -0.04 0.02 -0.04 1.67 1.64 1rk7A21 ARG 69 HG3 -0.03 -0.00 -0.07 -0.04 1.67 1.53 1rk7A21 ARG 69 HD2 -0.18 0.12 -0.09 -0.04 3.22 3.03 1rk7A21 ARG 69 HD3 0.21 -0.03 -0.04 -0.04 3.22 3.31 1rk7A21 LYS 70 H -0.35 0.18 -0.74 -0.55 8.42 6.96 1rk7A21 LYS 70 HA -0.51 -0.09 0.22 -0.75 4.32 3.18 1rk7A21 LYS 70 HB2 -0.04 0.34 0.43 -0.04 1.87 2.56 1rk7A21 LYS 70 HB3 -0.33 -0.05 0.26 -0.04 1.79 1.64 1rk7A21 LYS 70 HG2 -0.95 0.01 -0.14 -0.04 1.46 0.34 1rk7A21 LYS 70 HG3 -0.37 -0.32 -0.68 -0.04 1.46 0.05 1rk7A21 LYS 70 HD2 0.11 0.21 -0.08 -0.04 1.69 1.89 1rk7A21 LYS 70 HD3 0.32 -0.04 -0.15 -0.04 1.68 1.77 1rk7A21 LYS 70 HE2 0.11 -0.11 -0.19 -0.04 2.99 2.76 1rk7A21 LYS 70 HE3 0.02 -0.16 -0.14 -0.04 2.99 2.67 1rk7A21 HIS 71 H -0.16 0.17 0.06 -0.55 8.41 7.93 1rk7A21 HIS 71 HA -0.07 -0.06 0.24 -0.75 4.63 3.99 1rk7A21 HIS 71 HB2 -0.03 -0.07 0.18 -0.04 3.26 3.31 1rk7A21 HIS 71 HB3 -0.02 -0.05 0.17 -0.04 3.20 3.25 1rk7A21 HIS 71 HD2 -0.03 -0.05 0.00 -0.04 6.97 6.84 1rk7A21 HIS 71 HE1 -0.02 -0.02 -0.08 -0.04 7.75 7.58 1rk7A21 GLY 72 H -0.27 -0.08 -0.57 -0.55 8.43 6.97 1rk7A21 GLY 72 HA2 -0.07 0.24 0.65 -0.51 4.01 4.31 1rk7A21 GLY 72 HA3 -0.17 0.00 0.16 -0.51 4.01 3.49 1rk7A21 GLY 73 H -0.06 0.45 0.06 -0.55 8.43 8.33 1rk7A21 GLY 73 HA2 -0.03 0.04 0.34 -0.51 4.01 3.84 1rk7A21 GLY 73 HA3 -0.01 0.16 0.89 -0.51 4.01 4.54 1rk7A21 PRO 74 HA 0.01 0.15 0.53 -0.51 4.44 4.62 1rk7A21 PRO 74 HB2 0.02 0.06 -0.01 -0.04 2.28 2.30 1rk7A21 PRO 74 HB3 0.03 0.03 0.09 -0.04 2.02 2.12 1rk7A21 PRO 74 HG2 0.03 0.06 -0.03 -0.04 2.03 2.05 1rk7A21 PRO 74 HG3 0.05 0.01 0.04 -0.04 2.03 2.09 1rk7A21 PRO 74 HD2 0.02 0.13 -0.35 -0.04 3.68 3.44 1rk7A21 PRO 74 HD3 0.05 0.11 0.16 -0.04 3.65 3.93 1rk7A21 LYS 75 H 0.00 0.08 -0.44 -0.55 8.42 7.51 1rk7A21 LYS 75 HA 0.00 0.22 0.74 -0.75 4.32 4.53 1rk7A21 LYS 75 HB2 0.02 -0.04 -0.06 -0.04 1.87 1.74 1rk7A21 LYS 75 HB3 0.01 0.03 0.19 -0.04 1.79 1.99 1rk7A21 LYS 75 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 1rk7A21 LYS 75 HG3 0.01 0.16 0.06 -0.04 1.46 1.65 1rk7A21 LYS 75 HD2 0.01 0.03 -0.06 -0.04 1.69 1.62 1rk7A21 LYS 75 HD3 0.02 -0.05 -0.11 -0.04 1.68 1.50 1rk7A21 LYS 75 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 1rk7A21 LYS 75 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1rk7A21 ASP 76 H -0.01 0.37 -0.36 -0.55 8.40 7.85 1rk7A21 ASP 76 HA -0.02 0.08 0.38 -0.75 4.63 4.31 1rk7A21 ASP 76 HB2 -0.04 0.43 0.35 -0.04 2.71 3.41 1rk7A21 ASP 76 HB3 -0.07 -0.36 -0.05 -0.04 2.70 2.18 1rk7A21 GLU 77 H -0.02 0.19 0.15 -0.55 8.60 8.37 1rk7A21 GLU 77 HA -0.02 0.22 0.88 -0.75 4.29 4.62 1rk7A21 GLU 77 HB2 -0.00 0.02 0.02 -0.04 2.09 2.09 1rk7A21 GLU 77 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.01 1rk7A21 GLU 77 HG2 0.02 0.06 -0.01 -0.04 2.34 2.36 1rk7A21 GLU 77 HG3 0.01 0.02 0.17 -0.04 2.34 2.49 1rk7A21 GLU 78 H -0.03 -0.07 -0.04 -0.55 8.60 7.91 1rk7A21 GLU 78 HA 0.01 0.07 0.37 -0.75 4.29 3.98 1rk7A21 GLU 78 HB2 -0.08 -0.09 0.20 -0.04 2.09 2.08 1rk7A21 GLU 78 HB3 -0.07 0.21 0.22 -0.04 1.99 2.31 1rk7A21 GLU 78 HG2 -0.03 -0.07 0.09 -0.04 2.34 2.29 1rk7A21 GLU 78 HG3 -0.05 -0.02 0.08 -0.04 2.34 2.31 1rk7A21 ARG 79 H -0.08 0.21 0.16 -0.55 8.46 8.20 1rk7A21 ARG 79 HA -0.09 -0.16 0.46 -0.75 4.34 3.79 1rk7A21 ARG 79 HB2 -0.01 0.43 -0.25 -0.04 1.90 2.03 1rk7A21 ARG 79 HB3 -0.05 -0.27 0.14 -0.04 1.80 1.58 1rk7A21 ARG 79 HG2 -0.11 0.00 -0.24 -0.04 1.67 1.29 1rk7A21 ARG 79 HG3 -0.07 0.09 -0.16 -0.04 1.67 1.49 1rk7A21 ARG 79 HD2 -0.16 -0.29 0.09 -0.04 3.22 2.82 1rk7A21 ARG 79 HD3 -0.24 -0.00 0.03 -0.04 3.22 2.97 1rk7A21 HIS 80 H 0.00 -0.27 0.15 -0.55 8.41 7.74 1rk7A21 HIS 80 HA 0.01 0.18 0.23 -0.75 4.63 4.29 1rk7A21 HIS 80 HB2 -0.03 -0.01 -0.89 -0.04 3.26 2.29 1rk7A21 HIS 80 HB3 -0.00 -0.05 -0.22 -0.04 3.20 2.88 1rk7A21 HIS 80 HD2 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1rk7A21 HIS 80 HE1 0.02 -0.04 0.00 -0.04 7.75 7.69 1rk7A21 VAL 81 H 0.02 -0.12 0.16 -0.55 8.24 7.75 1rk7A21 VAL 81 HA 0.07 0.27 0.55 -0.75 4.13 4.26 1rk7A21 VAL 81 HB 0.11 -0.07 0.16 -0.04 2.12 2.28 1rk7A21 VAL 81 HG13 -0.05 -0.00 0.03 -0.04 0.97 0.91 1rk7A21 VAL 81 HG23 0.24 0.02 -0.05 -0.04 0.95 1.12 1rk7A21 GLY 82 H -0.06 -0.32 0.06 -0.55 8.43 7.56 1rk7A21 GLY 82 HA2 -0.07 0.31 0.76 -0.51 4.01 4.50 1rk7A21 GLY 82 HA3 -0.12 0.08 0.16 -0.51 4.01 3.63 1rk7A21 ASP 83 H -0.09 -0.21 0.07 -0.55 8.40 7.62 1rk7A21 ASP 83 HA -0.05 -0.05 0.30 -0.75 4.63 4.07 1rk7A21 ASP 83 HB2 -0.04 -0.13 -0.17 -0.04 2.71 2.33 1rk7A21 ASP 83 HB3 -0.03 0.18 -0.14 -0.04 2.70 2.66 1rk7A21 LEU 84 H 0.00 -0.06 -0.08 -0.55 8.37 7.69 1rk7A21 LEU 84 HA 0.07 0.10 0.44 -0.75 4.35 4.20 1rk7A21 LEU 84 HB2 0.11 0.23 -0.59 -0.04 1.64 1.34 1rk7A21 LEU 84 HB3 0.25 0.02 -0.10 -0.04 1.64 1.77 1rk7A21 LEU 84 HG 0.37 -0.04 -0.08 -0.04 1.64 1.85 1rk7A21 LEU 84 HD13 0.12 -0.02 -0.16 -0.04 0.93 0.83 1rk7A21 LEU 84 HD23 0.09 0.03 0.08 -0.04 0.89 1.06 1rk7A21 GLY 85 H 0.15 0.09 0.08 -0.55 8.43 8.20 1rk7A21 GLY 85 HA2 0.24 -0.01 0.29 -0.51 4.01 4.02 1rk7A21 GLY 85 HA3 0.15 0.28 0.86 -0.51 4.01 4.78 1rk7A21 ASN 86 H 0.18 0.11 0.15 -0.55 8.53 8.42 1rk7A21 ASN 86 HA -0.29 0.45 0.76 -0.75 4.76 4.92 1rk7A21 ASN 86 HB2 -0.34 -0.11 0.04 -0.04 2.88 2.44 1rk7A21 ASN 86 HB3 -0.30 -0.05 0.11 -0.04 2.79 2.50 1rk7A21 ASN 86 HD21 0.01 0.05 0.05 -0.04 7.03 7.10 1rk7A21 ASN 86 HD22 0.09 -0.02 0.12 -0.04 7.74 7.89 1rk7A21 VAL 87 H -0.04 0.35 0.21 -0.55 8.24 8.21 1rk7A21 VAL 87 HA 0.01 0.12 0.63 -0.75 4.13 4.14 1rk7A21 VAL 87 HB 0.08 0.04 -0.03 -0.04 2.12 2.17 1rk7A21 VAL 87 HG13 0.09 0.02 -0.04 -0.04 0.97 1.00 1rk7A21 VAL 87 HG23 0.16 0.01 0.10 -0.04 0.95 1.18 1rk7A21 THR 88 H -0.03 0.21 0.19 -0.55 8.28 8.09 1rk7A21 THR 88 HA -0.48 0.43 0.87 -0.75 4.39 4.45 1rk7A21 THR 88 HB -0.05 0.03 0.06 -0.04 4.32 4.31 1rk7A21 THR 88 HG23 -0.07 0.06 -0.05 -0.04 1.22 1.12 1rk7A21 ALA 89 H -0.02 0.10 0.15 -0.55 8.40 8.09 1rk7A21 ALA 89 HA 0.15 0.17 0.35 -0.75 4.34 4.26 1rk7A21 ALA 89 HB3 0.18 -0.04 -0.36 -0.04 1.41 1.15 1rk7A21 ASP 90 H 0.05 0.07 -0.44 -0.55 8.40 7.53 1rk7A21 ASP 90 HA 0.02 0.22 0.59 -0.75 4.63 4.71 1rk7A21 ASP 90 HB2 0.02 0.17 0.17 -0.04 2.71 3.04 1rk7A21 ASP 90 HB3 0.02 -0.23 0.22 -0.04 2.70 2.67 1rk7A21 LYS 91 H 0.02 0.06 0.13 -0.55 8.42 8.08 1rk7A21 LYS 91 HA 0.02 0.25 0.79 -0.75 4.32 4.62 1rk7A21 LYS 91 HB2 0.01 0.05 0.15 -0.04 1.87 2.04 1rk7A21 LYS 91 HB3 0.01 0.08 -0.11 -0.04 1.79 1.72 1rk7A21 LYS 91 HG2 0.01 -0.08 -0.01 -0.04 1.46 1.34 1rk7A21 LYS 91 HG3 0.01 0.03 -0.16 -0.04 1.46 1.30 1rk7A21 LYS 91 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 1rk7A21 LYS 91 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1rk7A21 LYS 91 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1rk7A21 LYS 91 HE3 0.01 0.00 -0.03 -0.04 2.99 2.92 1rk7A21 ASP 92 H 0.02 -0.17 0.06 -0.55 8.40 7.77 1rk7A21 ASP 92 HA 0.02 0.25 0.59 -0.75 4.63 4.73 1rk7A21 ASP 92 HB2 0.01 -0.05 -0.16 -0.04 2.71 2.46 1rk7A21 ASP 92 HB3 0.01 -0.01 0.15 -0.04 2.70 2.81 1rk7A21 GLY 93 H 0.04 0.02 -0.18 -0.55 8.43 7.76 1rk7A21 GLY 93 HA2 0.05 -0.06 -0.30 -0.51 4.01 3.20 1rk7A21 GLY 93 HA3 0.00 0.63 -0.01 -0.51 4.01 4.12 1rk7A21 VAL 94 H 0.02 0.24 -0.68 -0.55 8.24 7.27 1rk7A21 VAL 94 HA 0.01 0.38 0.23 -0.75 4.13 3.99 1rk7A21 VAL 94 HB 0.02 -0.17 0.12 -0.04 2.12 2.05 1rk7A21 VAL 94 HG13 0.02 0.07 -0.07 -0.04 0.97 0.94 1rk7A21 VAL 94 HG23 0.01 0.01 0.01 -0.04 0.95 0.93 1rk7A21 ALA 95 H 0.02 0.02 0.21 -0.55 8.40 8.11 1rk7A21 ALA 95 HA 0.06 0.16 0.87 -0.75 4.34 4.67 1rk7A21 ALA 95 HB3 0.09 0.08 -0.02 -0.04 1.41 1.52 1rk7A21 ASP 96 H 0.04 0.21 0.18 -0.55 8.40 8.28 1rk7A21 ASP 96 HA 0.05 0.28 0.96 -0.75 4.63 5.17 1rk7A21 ASP 96 HB2 0.04 -0.03 0.10 -0.04 2.71 2.78 1rk7A21 ASP 96 HB3 0.03 -0.04 0.11 -0.04 2.70 2.75 1rk7A21 VAL 97 H 0.08 0.40 0.40 -0.55 8.24 8.57 1rk7A21 VAL 97 HA 0.03 0.21 0.88 -0.75 4.13 4.50 1rk7A21 VAL 97 HB 0.01 -0.14 -0.05 -0.04 2.12 1.90 1rk7A21 VAL 97 HG13 -0.03 0.06 -0.14 -0.04 0.97 0.82 1rk7A21 VAL 97 HG23 -0.01 0.06 -0.32 -0.04 0.95 0.64 1rk7A21 SER 98 H 0.03 0.12 0.02 -0.55 8.46 8.09 1rk7A21 SER 98 HA 0.13 0.30 0.68 -0.75 4.49 4.85 1rk7A21 SER 98 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 1rk7A21 SER 98 HB3 0.05 0.16 0.08 -0.04 3.93 4.18 1rk7A21 ILE 99 H 0.01 0.65 0.40 -0.55 8.25 8.77 1rk7A21 ILE 99 HA 0.00 0.20 0.89 -0.75 4.18 4.52 1rk7A21 ILE 99 HB -0.02 -0.01 0.05 -0.04 1.89 1.87 1rk7A21 ILE 99 HG12 0.01 0.05 -0.02 -0.04 1.49 1.48 1rk7A21 ILE 99 HG13 0.01 0.25 -0.54 -0.04 1.21 0.89 1rk7A21 ILE 99 HG23 -0.00 0.00 -0.02 -0.04 0.93 0.87 1rk7A21 ILE 99 HD13 0.01 -0.06 -0.07 -0.04 0.88 0.71 1rk7A21 GLU 100 H -0.01 0.21 0.09 -0.55 8.60 8.35 1rk7A21 GLU 100 HA -0.01 0.25 0.96 -0.75 4.29 4.74 1rk7A21 GLU 100 HB2 0.00 0.01 -0.01 -0.04 2.09 2.05 1rk7A21 GLU 100 HB3 -0.00 -0.00 0.12 -0.04 1.99 2.06 1rk7A21 GLU 100 HG2 0.01 -0.02 -0.10 -0.04 2.34 2.18 1rk7A21 GLU 100 HG3 0.02 0.02 -0.12 -0.04 2.34 2.22 1rk7A21 ASP 101 H -0.03 0.40 0.12 -0.55 8.40 8.34 1rk7A21 ASP 101 HA -0.02 0.14 0.81 -0.75 4.63 4.80 1rk7A21 ASP 101 HB2 -0.01 0.04 0.06 -0.04 2.71 2.75 1rk7A21 ASP 101 HB3 -0.03 -0.04 -0.01 -0.04 2.70 2.58 1rk7A21 SER 102 H -0.04 0.00 0.20 -0.55 8.46 8.08 1rk7A21 SER 102 HA -0.02 0.35 0.85 -0.75 4.49 4.92 1rk7A21 SER 102 HB2 -0.02 0.10 -0.17 -0.04 3.95 3.82 1rk7A21 SER 102 HB3 -0.01 -0.05 -0.19 -0.04 3.93 3.64 1rk7A21 VAL 103 H -0.07 -0.05 0.16 -0.55 8.24 7.74 1rk7A21 VAL 103 HA -0.09 0.08 0.35 -0.75 4.13 3.72 1rk7A21 VAL 103 HB -0.13 -0.06 0.10 -0.04 2.12 1.98 1rk7A21 VAL 103 HG13 -0.09 0.02 -0.05 -0.04 0.97 0.81 1rk7A21 VAL 103 HG23 -0.03 0.00 0.09 -0.04 0.95 0.97 1rk7A21 ILE 104 H -0.20 -0.14 -0.42 -0.55 8.25 6.95 1rk7A21 ILE 104 HA -0.89 0.10 0.35 -0.75 4.18 2.99 1rk7A21 ILE 104 HB -0.06 -0.04 -0.03 -0.04 1.89 1.71 1rk7A21 ILE 104 HG12 0.00 0.04 -0.15 -0.04 1.49 1.35 1rk7A21 ILE 104 HG13 -0.07 -0.19 -0.31 -0.04 1.21 0.60 1rk7A21 ILE 104 HG23 -0.14 0.02 -0.09 -0.04 0.93 0.67 1rk7A21 ILE 104 HD13 0.02 0.01 -0.54 -0.04 0.88 0.33 1rk7A21 SER 105 H 0.02 0.22 0.06 -0.55 8.46 8.21 1rk7A21 SER 105 HA 0.02 0.31 0.54 -0.75 4.49 4.61 1rk7A21 SER 105 HB2 0.15 -0.15 -0.05 -0.04 3.95 3.85 1rk7A21 SER 105 HB3 0.06 -0.20 -0.07 -0.04 3.93 3.68 1rk7A21 LEU 106 H 0.03 0.32 0.07 -0.55 8.37 8.25 1rk7A21 LEU 106 HA 0.01 -0.06 0.60 -0.75 4.35 4.15 1rk7A21 LEU 106 HB2 0.03 0.09 0.10 -0.04 1.64 1.82 1rk7A21 LEU 106 HB3 0.00 0.07 -0.02 -0.04 1.64 1.65 1rk7A21 LEU 106 HG 0.01 -0.07 -0.07 -0.04 1.64 1.47 1rk7A21 LEU 106 HD13 0.12 0.01 -0.15 -0.04 0.93 0.86 1rk7A21 LEU 106 HD23 0.02 0.02 -0.08 -0.04 0.89 0.80 1rk7A21 SER 107 H 0.02 0.12 -0.13 -0.55 8.46 7.93 1rk7A21 SER 107 HA 0.01 0.17 0.62 -0.75 4.49 4.55 1rk7A21 SER 107 HB2 0.00 -0.04 -0.22 -0.04 3.95 3.66 1rk7A21 SER 107 HB3 0.01 0.04 0.20 -0.04 3.93 4.14 1rk7A21 GLY 108 H 0.04 -0.07 -0.18 -0.55 8.43 7.67 1rk7A21 GLY 108 HA2 0.02 0.30 0.79 -0.51 4.01 4.61 1rk7A21 GLY 108 HA3 0.05 -0.02 0.37 -0.51 4.01 3.91 1rk7A21 ASP 109 H 0.08 0.16 0.14 -0.55 8.40 8.22 1rk7A21 ASP 109 HA -0.03 0.26 0.80 -0.75 4.63 4.92 1rk7A21 ASP 109 HB2 0.01 -0.03 0.09 -0.04 2.71 2.73 1rk7A21 ASP 109 HB3 -0.18 0.06 -0.03 -0.04 2.70 2.52 1rk7A21 HIS 110 H 0.13 -0.24 -0.05 -0.55 8.41 7.70 1rk7A21 HIS 110 HA -0.02 0.31 0.87 -0.75 4.63 5.03 1rk7A21 HIS 110 HB2 -0.01 -0.20 0.11 -0.04 3.26 3.13 1rk7A21 HIS 110 HB3 -0.03 0.06 -0.06 -0.04 3.20 3.12 1rk7A21 HIS 110 HD2 -0.13 0.03 -0.08 -0.04 6.97 6.74 1rk7A21 HIS 110 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.65 1rk7A21 SER 111 H 0.09 -0.30 -0.12 -0.55 8.46 7.59 1rk7A21 SER 111 HA 0.03 -0.08 0.01 -0.75 4.49 3.70 1rk7A21 SER 111 HB2 0.01 -0.05 -0.34 -0.04 3.95 3.53 1rk7A21 SER 111 HB3 0.01 0.21 0.07 -0.04 3.93 4.17 1rk7A21 ILE 112 H 0.02 0.24 0.33 -0.55 8.25 8.29 1rk7A21 ILE 112 HA -0.00 0.32 0.71 -0.75 4.18 4.46 1rk7A21 ILE 112 HB 0.03 0.03 -0.00 -0.04 1.89 1.91 1rk7A21 ILE 112 HG12 0.09 -0.05 -0.27 -0.04 1.49 1.23 1rk7A21 ILE 112 HG13 -0.03 -0.02 -0.29 -0.04 1.21 0.84 1rk7A21 ILE 112 HG23 0.04 -0.01 -0.27 -0.04 0.93 0.65 1rk7A21 ILE 112 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.65 1rk7A21 ILE 113 H -0.03 0.15 0.07 -0.55 8.25 7.88 1rk7A21 ILE 113 HA -0.15 -0.14 0.38 -0.75 4.18 3.52 1rk7A21 ILE 113 HB -0.04 0.11 0.19 -0.04 1.89 2.11 1rk7A21 ILE 113 HG12 -0.04 -0.16 0.22 -0.04 1.49 1.48 1rk7A21 ILE 113 HG13 -0.03 0.05 0.02 -0.04 1.21 1.21 1rk7A21 ILE 113 HG23 -0.06 -0.00 -0.08 -0.04 0.93 0.75 1rk7A21 ILE 113 HD13 -0.08 -0.02 -0.02 -0.04 0.88 0.72 1rk7A21 GLY 114 H -0.20 -0.09 0.27 -0.55 8.43 7.87 1rk7A21 GLY 114 HA2 -0.10 0.10 0.41 -0.51 4.01 3.90 1rk7A21 GLY 114 HA3 -0.07 0.21 0.82 -0.51 4.01 4.46 1rk7A21 ARG 115 H -0.23 -0.02 0.17 -0.55 8.46 7.83 1rk7A21 ARG 115 HA -0.05 0.25 0.63 -0.75 4.34 4.42 1rk7A21 ARG 115 HB2 -0.23 -0.01 0.14 -0.04 1.90 1.76 1rk7A21 ARG 115 HB3 0.01 -0.09 0.10 -0.04 1.80 1.77 1rk7A21 ARG 115 HG2 0.09 0.00 -0.05 -0.04 1.67 1.67 1rk7A21 ARG 115 HG3 0.00 0.16 -0.00 -0.04 1.67 1.79 1rk7A21 ARG 115 HD2 0.17 -0.10 -0.05 -0.04 3.22 3.20 1rk7A21 ARG 115 HD3 0.31 -0.02 -0.07 -0.04 3.22 3.40 1rk7A21 THR 116 H -0.08 0.48 0.14 -0.55 8.28 8.27 1rk7A21 THR 116 HA -0.05 -0.07 0.30 -0.75 4.39 3.81 1rk7A21 THR 116 HB -0.45 -0.17 0.26 -0.04 4.32 3.92 1rk7A21 THR 116 HG23 0.04 0.01 -0.04 -0.04 1.22 1.19 1rk7A21 LEU 117 H -0.03 -0.05 0.25 -0.55 8.37 7.99 1rk7A21 LEU 117 HA -0.00 0.17 0.62 -0.75 4.35 4.38 1rk7A21 LEU 117 HB2 -0.05 0.01 0.15 -0.04 1.64 1.71 1rk7A21 LEU 117 HB3 -0.05 -0.07 0.20 -0.04 1.64 1.68 1rk7A21 LEU 117 HG -0.07 -0.04 -0.06 -0.04 1.64 1.43 1rk7A21 LEU 117 HD13 -0.51 0.00 -0.07 -0.04 0.93 0.32 1rk7A21 LEU 117 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.74 1rk7A21 VAL 118 H 0.05 0.35 0.03 -0.55 8.24 8.11 1rk7A21 VAL 118 HA 0.01 0.07 0.68 -0.75 4.13 4.13 1rk7A21 VAL 118 HB 0.04 0.17 0.14 -0.04 2.12 2.42 1rk7A21 VAL 118 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.80 1rk7A21 VAL 118 HG23 0.01 -0.03 -0.16 -0.04 0.95 0.72 1rk7A21 VAL 119 H -0.00 0.14 0.19 -0.55 8.24 8.02 1rk7A21 VAL 119 HA -0.00 0.23 0.66 -0.75 4.13 4.27 1rk7A21 VAL 119 HB -0.01 0.14 0.01 -0.04 2.12 2.22 1rk7A21 VAL 119 HG13 0.02 0.03 -0.29 -0.04 0.97 0.69 1rk7A21 VAL 119 HG23 -0.04 -0.05 -0.04 -0.04 0.95 0.78 1rk7A21 HIS 120 H 0.09 0.18 -0.16 -0.55 8.41 7.97 1rk7A21 HIS 120 HA 0.05 0.15 0.36 -0.75 4.63 4.44 1rk7A21 HIS 120 HB2 0.04 -0.03 -0.06 -0.04 3.26 3.17 1rk7A21 HIS 120 HB3 0.05 0.24 0.14 -0.04 3.20 3.58 1rk7A21 HIS 120 HD2 0.14 -0.07 -0.01 -0.04 6.97 6.99 1rk7A21 HIS 120 HE1 0.05 0.05 -0.26 -0.04 7.75 7.56 1rk7A21 GLU 121 H 0.14 0.08 0.06 -0.55 8.60 8.33 1rk7A21 GLU 121 HA 0.05 0.14 0.63 -0.75 4.29 4.35 1rk7A21 GLU 121 HB2 0.05 0.16 0.11 -0.04 2.09 2.37 1rk7A21 GLU 121 HB3 0.03 -0.01 0.08 -0.04 1.99 2.05 1rk7A21 GLU 121 HG2 0.02 0.00 0.13 -0.04 2.34 2.45 1rk7A21 GLU 121 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 1rk7A21 LYS 122 H 0.12 0.08 -0.60 -0.55 8.42 7.47 1rk7A21 LYS 122 HA 0.07 0.06 0.35 -0.75 4.32 4.04 1rk7A21 LYS 122 HB2 0.02 0.05 -0.42 -0.04 1.87 1.47 1rk7A21 LYS 122 HB3 0.01 0.11 -0.06 -0.04 1.79 1.81 1rk7A21 LYS 122 HG2 0.03 -0.06 0.19 -0.04 1.46 1.58 1rk7A21 LYS 122 HG3 0.02 0.01 0.10 -0.04 1.46 1.54 1rk7A21 LYS 122 HD2 0.01 -0.00 0.02 -0.04 1.69 1.69 1rk7A21 LYS 122 HD3 0.02 0.29 0.01 -0.04 1.68 1.95 1rk7A21 LYS 122 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 1rk7A21 LYS 122 HE3 0.02 -0.04 0.07 -0.04 2.99 3.00 1rk7A21 ALA 123 H 0.04 0.13 0.09 -0.55 8.40 8.11 1rk7A21 ALA 123 HA -0.03 -0.16 0.17 -0.75 4.34 3.58 1rk7A21 ALA 123 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 1rk7A21 ASP 124 H -0.11 0.01 0.10 -0.55 8.40 7.85 1rk7A21 ASP 124 HA 0.09 0.10 0.30 -0.75 4.63 4.36 1rk7A21 ASP 124 HB2 0.21 -0.16 0.24 -0.04 2.71 2.96 1rk7A21 ASP 124 HB3 0.21 0.15 0.19 -0.04 2.70 3.21 1rk7A21 ASP 125 H 0.07 0.01 0.10 -0.55 8.40 8.03 1rk7A21 ASP 125 HA 0.03 0.11 0.22 -0.75 4.63 4.24 1rk7A21 ASP 125 HB2 0.07 -0.09 -0.35 -0.04 2.71 2.29 1rk7A21 ASP 125 HB3 0.05 -0.17 -0.04 -0.04 2.70 2.50 1rk7A21 LEU 126 H 0.11 0.11 0.10 -0.55 8.37 8.14 1rk7A21 LEU 126 HA 0.09 0.07 0.27 -0.75 4.35 4.02 1rk7A21 LEU 126 HB2 0.05 0.12 -0.31 -0.04 1.64 1.46 1rk7A21 LEU 126 HB3 0.05 0.05 0.20 -0.04 1.64 1.89 1rk7A21 LEU 126 HG 0.11 -0.10 0.04 -0.04 1.64 1.65 1rk7A21 LEU 126 HD13 0.04 0.01 -0.04 -0.04 0.93 0.90 1rk7A21 LEU 126 HD23 0.07 0.02 0.02 -0.04 0.89 0.96 1rk7A21 GLY 127 H 0.06 -0.01 -0.80 -0.55 8.43 7.14 1rk7A21 GLY 127 HA2 0.03 0.21 0.71 -0.51 4.01 4.45 1rk7A21 GLY 127 HA3 0.03 0.04 0.22 -0.51 4.01 3.80 1rk7A21 LYS 128 H 0.03 0.39 -0.17 -0.55 8.42 8.12 1rk7A21 LYS 128 HA 0.02 -0.02 0.16 -0.75 4.32 3.72 1rk7A21 LYS 128 HB2 0.02 0.03 0.06 -0.04 1.87 1.94 1rk7A21 LYS 128 HB3 -0.01 0.06 -0.07 -0.04 1.79 1.74 1rk7A21 LYS 128 HG2 0.08 -0.10 0.01 -0.04 1.46 1.40 1rk7A21 LYS 128 HG3 0.06 0.12 0.04 -0.04 1.46 1.63 1rk7A21 LYS 128 HD2 -0.13 0.02 0.07 -0.04 1.69 1.61 1rk7A21 LYS 128 HD3 -0.30 -0.01 0.04 -0.04 1.68 1.38 1rk7A21 LYS 128 HE2 -0.21 0.03 0.01 -0.04 2.99 2.77 1rk7A21 LYS 128 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 1rk7A21 GLY 129 H 0.01 -0.03 -0.59 -0.55 8.43 7.27 1rk7A21 GLY 129 HA2 -0.01 0.04 0.30 -0.51 4.01 3.83 1rk7A21 GLY 129 HA3 0.00 -0.04 0.21 -0.51 4.01 3.67 1rk7A21 GLY 130 H 0.01 0.25 -0.30 -0.55 8.43 7.85 1rk7A21 GLY 130 HA2 0.00 0.08 0.32 -0.51 4.01 3.90 1rk7A21 GLY 130 HA3 0.01 -0.20 0.31 -0.51 4.01 3.62 1rk7A21 ASN 131 H 0.01 0.19 0.20 -0.55 8.53 8.38 1rk7A21 ASN 131 HA -0.02 0.20 0.71 -0.75 4.76 4.89 1rk7A21 ASN 131 HB2 -0.01 -0.02 0.01 -0.04 2.88 2.83 1rk7A21 ASN 131 HB3 -0.02 0.02 0.00 -0.04 2.79 2.75 1rk7A21 ASN 131 HD21 -0.01 -0.15 -0.14 -0.04 7.03 6.69 1rk7A21 ASN 131 HD22 -0.02 0.09 -0.04 -0.04 7.74 7.73 1rk7A21 GLU 132 H 0.00 0.27 0.09 -0.55 8.60 8.41 1rk7A21 GLU 132 HA 0.05 0.06 0.27 -0.75 4.29 3.92 1rk7A21 GLU 132 HB2 -0.00 0.09 -0.14 -0.04 2.09 2.00 1rk7A21 GLU 132 HB3 -0.01 0.05 0.20 -0.04 1.99 2.19 1rk7A21 GLU 132 HG2 -0.03 0.06 0.02 -0.04 2.34 2.35 1rk7A21 GLU 132 HG3 0.00 0.02 0.07 -0.04 2.34 2.39 1rk7A21 GLN 133 H 0.05 -0.30 -0.78 -0.55 8.47 6.89 1rk7A21 GLN 133 HA 0.07 0.31 0.87 -0.75 4.36 4.85 1rk7A21 GLN 133 HB2 0.03 0.32 -0.04 -0.04 2.15 2.42 1rk7A21 GLN 133 HB3 0.03 -0.25 0.17 -0.04 2.02 1.94 1rk7A21 GLN 133 HG2 0.02 0.04 0.05 -0.04 2.40 2.47 1rk7A21 GLN 133 HG3 0.04 -0.21 0.05 -0.04 2.39 2.23 1rk7A21 GLN 133 HE21 0.02 -0.03 0.04 -0.04 6.97 6.96 1rk7A21 GLN 133 HE22 0.01 0.04 0.03 -0.04 7.69 7.74 1rk7A21 SER 134 H 0.05 0.26 0.07 -0.55 8.46 8.29 1rk7A21 SER 134 HA 0.09 -0.13 0.80 -0.75 4.49 4.50 1rk7A21 SER 134 HB2 0.07 0.00 -0.09 -0.04 3.95 3.88 1rk7A21 SER 134 HB3 0.05 0.10 -0.10 -0.04 3.93 3.94 1rk7A21 THR 135 H 0.06 -0.14 -0.26 -0.55 8.28 7.39 1rk7A21 THR 135 HA 0.09 0.19 0.38 -0.75 4.39 4.29 1rk7A21 THR 135 HB -0.12 0.14 0.02 -0.04 4.32 4.31 1rk7A21 THR 135 HG23 -0.04 -0.04 -0.22 -0.04 1.22 0.87 1rk7A21 LYS 136 H 0.15 -0.19 -0.71 -0.55 8.42 7.11 1rk7A21 LYS 136 HA 0.10 0.20 0.86 -0.75 4.32 4.72 1rk7A21 LYS 136 HB2 0.51 0.07 -0.09 -0.04 1.87 2.32 1rk7A21 LYS 136 HB3 0.24 0.09 -0.15 -0.04 1.79 1.93 1rk7A21 LYS 136 HG2 0.16 -0.18 -0.34 -0.04 1.46 1.05 1rk7A21 LYS 136 HG3 0.19 -0.12 -0.18 -0.04 1.46 1.32 1rk7A21 LYS 136 HD2 0.27 0.05 -0.11 -0.04 1.69 1.86 1rk7A21 LYS 136 HD3 0.26 0.06 -0.09 -0.04 1.68 1.87 1rk7A21 LYS 136 HE2 0.13 -0.10 -0.08 -0.04 2.99 2.89 1rk7A21 LYS 136 HE3 0.14 -0.04 -0.01 -0.04 2.99 3.04 1rk7A21 THR 137 H 0.20 -0.03 -0.19 -0.55 8.28 7.72 1rk7A21 THR 137 HA 0.46 0.22 0.86 -0.75 4.39 5.18 1rk7A21 THR 137 HB 0.20 -0.01 -0.03 -0.04 4.32 4.43 1rk7A21 THR 137 HG23 0.34 0.02 -0.28 -0.04 1.22 1.26 1rk7A21 GLY 138 H 0.11 0.12 0.26 -0.55 8.43 8.38 1rk7A21 GLY 138 HA2 0.10 -0.05 0.24 -0.51 4.01 3.79 1rk7A21 GLY 138 HA3 0.11 0.21 0.60 -0.51 4.01 4.42 1rk7A21 ASN 139 H 0.06 0.11 -0.24 -0.55 8.53 7.91 1rk7A21 ASN 139 HA 0.02 0.01 0.24 -0.75 4.76 4.28 1rk7A21 ASN 139 HB2 0.03 -0.16 -0.06 -0.04 2.88 2.64 1rk7A21 ASN 139 HB3 0.02 0.22 -0.06 -0.04 2.79 2.94 1rk7A21 ASN 139 HD21 0.02 -0.03 0.02 -0.04 7.03 6.99 1rk7A21 ASN 139 HD22 0.01 0.04 0.04 -0.04 7.74 7.79 1rk7A21 ALA 140 H -0.03 -0.19 -0.82 -0.55 8.40 6.81 1rk7A21 ALA 140 HA -0.05 0.10 0.36 -0.75 4.34 3.99 1rk7A21 ALA 140 HB3 -0.01 0.08 -0.10 -0.04 1.41 1.33 1rk7A21 GLY 141 H -0.16 0.18 -0.09 -0.55 8.43 7.82 1rk7A21 GLY 141 HA2 -2.08 0.12 0.72 -0.51 4.01 2.26 1rk7A21 GLY 141 HA3 -0.48 0.02 0.31 -0.51 4.01 3.36 1rk7A21 SER 142 H -0.20 0.13 -0.09 -0.55 8.46 7.75 1rk7A21 SER 142 HA 0.05 0.24 0.96 -0.75 4.49 4.98 1rk7A21 SER 142 HB2 -0.02 -0.05 -0.14 -0.04 3.95 3.70 1rk7A21 SER 142 HB3 0.05 -0.00 0.19 -0.04 3.93 4.12 1rk7A21 ARG 143 H 0.27 0.10 -0.13 -0.55 8.46 8.14 1rk7A21 ARG 143 HA 0.10 0.01 0.19 -0.75 4.34 3.88 1rk7A21 ARG 143 HB2 0.04 0.06 0.00 -0.04 1.90 1.96 1rk7A21 ARG 143 HB3 0.05 0.08 -0.07 -0.04 1.80 1.83 1rk7A21 ARG 143 HG2 0.16 -0.02 -0.09 -0.04 1.67 1.69 1rk7A21 ARG 143 HG3 0.03 -0.06 -0.09 -0.04 1.67 1.50 1rk7A21 ARG 143 HD2 -0.17 0.04 -0.04 -0.04 3.22 3.01 1rk7A21 ARG 143 HD3 0.05 -0.05 -0.06 -0.04 3.22 3.12 1rk7A21 LEU 144 H 0.04 0.03 0.15 -0.55 8.37 8.04 1rk7A21 LEU 144 HA 0.03 0.27 0.92 -0.75 4.35 4.82 1rk7A21 LEU 144 HB2 0.01 -0.05 0.20 -0.04 1.64 1.76 1rk7A21 LEU 144 HB3 0.01 -0.27 0.14 -0.04 1.64 1.48 1rk7A21 LEU 144 HG 0.05 0.41 -0.33 -0.04 1.64 1.73 1rk7A21 LEU 144 HD13 0.03 -0.01 -0.32 -0.04 0.93 0.59 1rk7A21 LEU 144 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1rk7A21 ALA 145 H 0.01 0.08 0.21 -0.55 8.40 8.16 1rk7A21 ALA 145 HA 0.01 0.08 0.55 -0.75 4.34 4.23 1rk7A21 ALA 145 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.36 1rk7A21 CYS 146 H 0.01 0.02 0.03 -0.55 8.50 8.00 1rk7A21 CYS 146 HA 0.04 0.01 0.43 -0.75 4.58 4.31 1rk7A21 CYS 146 HB2 0.04 0.07 0.08 -0.04 2.97 3.12 1rk7A21 CYS 146 HB3 0.08 0.05 -0.02 -0.04 2.97 3.04 1rk7A21 GLY 147 H -0.01 0.13 -0.09 -0.55 8.43 7.92 1rk7A21 GLY 147 HA2 -0.01 0.25 0.20 -0.51 4.01 3.94 1rk7A21 GLY 147 HA3 -0.02 0.01 0.01 -0.51 4.01 3.49 1rk7A21 VAL 148 H -0.03 -0.19 -0.06 -0.55 8.24 7.40 1rk7A21 VAL 148 HA -0.07 -0.11 0.04 -0.75 4.13 3.23 1rk7A21 VAL 148 HB -0.03 0.40 -0.05 -0.04 2.12 2.39 1rk7A21 VAL 148 HG13 -0.06 0.06 -0.10 -0.04 0.97 0.82 1rk7A21 VAL 148 HG23 -0.01 -0.05 -0.32 -0.04 0.95 0.53 1rk7A21 ILE 149 H -0.16 -0.07 -0.02 -0.55 8.25 7.45 1rk7A21 ILE 149 HA -0.17 0.48 0.69 -0.75 4.18 4.42 1rk7A21 ILE 149 HB -0.42 -0.31 0.20 -0.04 1.89 1.32 1rk7A21 ILE 149 HG12 -1.42 -0.01 -0.17 -0.04 1.49 -0.15 1rk7A21 ILE 149 HG13 -0.29 0.15 -0.31 -0.04 1.21 0.71 1rk7A21 ILE 149 HG23 -0.37 -0.03 -0.12 -0.04 0.93 0.37 1rk7A21 ILE 149 HD13 -0.54 0.01 -0.08 -0.04 0.88 0.23 1rk7A21 GLY 150 H -0.10 0.38 0.31 -0.55 8.43 8.47 1rk7A21 GLY 150 HA2 -0.07 0.05 0.79 -0.51 4.01 4.27 1rk7A21 GLY 150 HA3 -0.06 0.12 0.33 -0.51 4.01 3.89 1rk7A21 ILE 151 H -0.06 0.10 0.10 -0.55 8.25 7.85 1rk7A21 ILE 151 HA -0.04 -0.03 0.30 -0.75 4.18 3.66 1rk7A21 ILE 151 HB -0.03 0.00 0.09 -0.04 1.89 1.92 1rk7A21 ILE 151 HG12 -0.05 -0.09 0.06 -0.04 1.49 1.38 1rk7A21 ILE 151 HG13 -0.02 0.05 0.02 -0.04 1.21 1.21 1rk7A21 ILE 151 HG23 -0.01 0.03 -0.07 -0.04 0.93 0.84 1rk7A21 ILE 151 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.76 1rk7A21 ALA 152 H -0.02 0.40 0.32 -0.55 8.40 8.56 1rk7A21 ALA 152 HA -0.01 0.11 0.78 -0.75 4.34 4.47 1rk7A21 ALA 152 HB3 -0.02 0.04 0.05 -0.04 1.41 1.44 1rk7A21 GLN 153 H -0.00 0.14 0.08 -0.55 8.47 8.15 1rk7A21 GLN 153 HA 0.00 0.20 0.48 -0.75 4.36 4.29 1rk7A21 GLN 153 HB2 0.00 0.04 0.08 -0.04 2.15 2.24 1rk7A21 GLN 153 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1rk7A21 GLN 153 HG2 0.00 -0.03 0.11 -0.04 2.40 2.44 1rk7A21 GLN 153 HG3 0.00 0.02 0.05 -0.04 2.39 2.43 1rk7A21 GLN 153 HE21 0.00 0.00 0.03 -0.04 6.97 6.96 1rk7A21 GLN 153 HE22 0.00 0.00 0.02 -0.04 7.69 7.67