============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 17 0.900 66.535 24.037 47.827 -99.200 -91.000 PHE 32 1.000 65.618 26.553 35.559 -99.200 -91.000 HIS 37 0.900 58.668 18.492 42.272 -99.200 -91.000 TYR 47 0.840 71.843 27.298 27.552 -99.200 -91.000 PHE 60 1.000 68.314 22.426 25.461 -99.200 -91.000 PHE 62 1.000 70.406 13.294 24.150 -99.200 -91.000 PHE 87 1.000 77.960 21.034 18.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rpqA17 MET 1 HA -0.00 0.02 0.18 -0.75 4.52 3.97 2rpqA17 MET 1 HB2 -0.00 -0.10 0.15 -0.04 2.15 2.16 2rpqA17 MET 1 HB3 -0.00 0.03 0.07 -0.04 2.03 2.09 2rpqA17 MET 1 HG2 -0.00 0.00 0.05 -0.04 2.63 2.64 2rpqA17 MET 1 HG3 -0.00 0.00 0.04 -0.04 2.56 2.56 2rpqA17 MET 1 HE3 -0.00 0.00 0.00 -0.04 2.10 2.06 2rpqA17 ALA 2 H -0.00 0.08 0.10 -0.55 8.40 8.03 2rpqA17 ALA 2 HA -0.00 0.10 0.43 -0.75 4.34 4.12 2rpqA17 ALA 2 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 2rpqA17 ASP 3 H -0.00 0.03 -0.11 -0.55 8.40 7.77 2rpqA17 ASP 3 HA -0.00 0.03 0.20 -0.75 4.63 4.10 2rpqA17 ASP 3 HB2 -0.00 0.02 0.01 -0.04 2.71 2.69 2rpqA17 ASP 3 HB3 -0.00 -0.00 -0.02 -0.04 2.70 2.64 2rpqA17 GLU 4 H -0.00 0.10 -0.27 -0.55 8.60 7.88 2rpqA17 GLU 4 HA -0.00 -0.09 0.35 -0.75 4.29 3.80 2rpqA17 GLU 4 HB2 0.00 0.08 -0.00 -0.04 2.09 2.12 2rpqA17 GLU 4 HB3 0.00 0.06 -0.02 -0.04 1.99 1.99 2rpqA17 GLU 4 HG2 0.00 -0.02 0.00 -0.04 2.34 2.28 2rpqA17 GLU 4 HG3 0.00 -0.06 0.01 -0.04 2.34 2.24 2rpqA17 LYS 5 H -0.00 0.02 0.19 -0.55 8.42 8.07 2rpqA17 LYS 5 HA -0.00 0.17 0.70 -0.75 4.32 4.43 2rpqA17 LYS 5 HB2 -0.00 0.00 0.08 -0.04 1.87 1.91 2rpqA17 LYS 5 HB3 -0.00 -0.00 0.14 -0.04 1.79 1.88 2rpqA17 LYS 5 HG2 -0.00 -0.05 0.09 -0.04 1.46 1.45 2rpqA17 LYS 5 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.41 2rpqA17 LYS 5 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.62 2rpqA17 LYS 5 HD3 -0.00 0.19 -0.16 -0.04 1.68 1.67 2rpqA17 LYS 5 HE2 -0.00 -0.08 0.01 -0.04 2.99 2.88 2rpqA17 LYS 5 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92 2rpqA17 PRO 6 HA 0.00 0.03 0.59 -0.51 4.44 4.55 2rpqA17 PRO 6 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 2rpqA17 PRO 6 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 2rpqA17 PRO 6 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 2rpqA17 PRO 6 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 2rpqA17 PRO 6 HD2 -0.00 0.08 0.23 -0.04 3.68 3.94 2rpqA17 PRO 6 HD3 -0.00 0.22 0.21 -0.04 3.65 4.04 2rpqA17 LYS 7 H 0.00 0.03 0.21 -0.55 8.42 8.11 2rpqA17 LYS 7 HA 0.00 0.19 0.77 -0.75 4.32 4.53 2rpqA17 LYS 7 HB2 0.00 -0.02 0.12 -0.04 1.87 1.93 2rpqA17 LYS 7 HB3 0.00 0.11 -0.08 -0.04 1.79 1.78 2rpqA17 LYS 7 HG2 0.00 -0.05 0.07 -0.04 1.46 1.44 2rpqA17 LYS 7 HG3 0.00 -0.02 -0.13 -0.04 1.46 1.27 2rpqA17 LYS 7 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2rpqA17 LYS 7 HD3 0.00 0.06 -0.02 -0.04 1.68 1.68 2rpqA17 LYS 7 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2rpqA17 LYS 7 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 2rpqA17 GLU 8 H 0.01 0.02 0.16 -0.55 8.60 8.24 2rpqA17 GLU 8 HA 0.01 0.13 0.88 -0.75 4.29 4.56 2rpqA17 GLU 8 HB2 0.01 0.06 0.03 -0.04 2.09 2.15 2rpqA17 GLU 8 HB3 0.01 0.04 -0.01 -0.04 1.99 1.98 2rpqA17 GLU 8 HG2 0.01 0.03 0.12 -0.04 2.34 2.46 2rpqA17 GLU 8 HG3 0.01 0.07 0.03 -0.04 2.34 2.41 2rpqA17 GLY 9 H 0.01 0.17 0.17 -0.55 8.43 8.25 2rpqA17 GLY 9 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 2rpqA17 GLY 9 HA3 0.02 0.13 0.65 -0.51 4.01 4.30 2rpqA17 VAL 10 H 0.01 0.09 -0.23 -0.55 8.24 7.56 2rpqA17 VAL 10 HA 0.01 0.12 0.48 -0.75 4.13 3.98 2rpqA17 VAL 10 HB 0.01 0.04 -0.15 -0.04 2.12 1.97 2rpqA17 VAL 10 HG13 0.00 -0.00 -0.20 -0.04 0.97 0.73 2rpqA17 VAL 10 HG23 0.00 0.04 -0.51 -0.04 0.95 0.44 2rpqA17 LYS 11 H 0.00 0.28 0.19 -0.55 8.42 8.33 2rpqA17 LYS 11 HA 0.00 0.10 0.72 -0.75 4.32 4.39 2rpqA17 LYS 11 HB2 -0.01 0.15 0.08 -0.04 1.87 2.04 2rpqA17 LYS 11 HB3 0.01 0.03 -0.05 -0.04 1.79 1.74 2rpqA17 LYS 11 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 2rpqA17 LYS 11 HG3 -0.01 0.02 -0.12 -0.04 1.46 1.31 2rpqA17 LYS 11 HD2 -0.01 0.01 -0.12 -0.04 1.69 1.53 2rpqA17 LYS 11 HD3 0.02 -0.08 -0.04 -0.04 1.68 1.54 2rpqA17 LYS 11 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.94 2rpqA17 LYS 11 HE3 -0.05 0.05 -0.05 -0.04 2.99 2.89 2rpqA17 THR 12 H -0.01 -0.05 0.19 -0.55 8.28 7.86 2rpqA17 THR 12 HA -0.01 0.12 0.30 -0.75 4.39 4.05 2rpqA17 THR 12 HB -0.01 0.11 -0.20 -0.04 4.32 4.18 2rpqA17 THR 12 HG23 -0.00 -0.00 -0.13 -0.04 1.22 1.04 2rpqA17 GLU 13 H -0.01 -0.18 0.25 -0.55 8.60 8.12 2rpqA17 GLU 13 HA -0.01 0.22 0.88 -0.75 4.29 4.63 2rpqA17 GLU 13 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.12 2rpqA17 GLU 13 HB3 -0.01 0.03 0.04 -0.04 1.99 2.01 2rpqA17 GLU 13 HG2 -0.01 0.08 -0.07 -0.04 2.34 2.30 2rpqA17 GLU 13 HG3 -0.00 -0.07 -0.20 -0.04 2.34 2.02 2rpqA17 ASN 14 H -0.02 0.01 0.26 -0.55 8.53 8.23 2rpqA17 ASN 14 HA -0.04 0.15 0.82 -0.75 4.76 4.93 2rpqA17 ASN 14 HB2 -0.04 0.03 0.03 -0.04 2.88 2.86 2rpqA17 ASN 14 HB3 -0.08 -0.01 0.10 -0.04 2.79 2.75 2rpqA17 ASN 14 HD21 -0.01 -0.03 -0.07 -0.04 7.03 6.88 2rpqA17 ASN 14 HD22 -0.01 0.05 -0.10 -0.04 7.74 7.64 2rpqA17 ASN 15 H -0.09 0.13 0.14 -0.55 8.53 8.16 2rpqA17 ASN 15 HA -0.04 0.04 0.42 -0.75 4.76 4.43 2rpqA17 ASN 15 HB2 -0.07 -0.05 0.10 -0.04 2.88 2.82 2rpqA17 ASN 15 HB3 -0.09 0.06 0.14 -0.04 2.79 2.86 2rpqA17 ASN 15 HD21 -0.17 0.01 0.09 -0.04 7.03 6.91 2rpqA17 ASN 15 HD22 -0.44 0.06 0.01 -0.04 7.74 7.33 2rpqA17 ASP 16 H 0.03 0.10 0.12 -0.55 8.40 8.10 2rpqA17 ASP 16 HA 0.03 0.31 0.70 -0.75 4.63 4.91 2rpqA17 ASP 16 HB2 0.07 0.03 0.19 -0.04 2.71 2.96 2rpqA17 ASP 16 HB3 0.06 0.12 0.03 -0.04 2.70 2.87 2rpqA17 HIS 17 H -0.10 0.14 -0.43 -0.55 8.41 7.47 2rpqA17 HIS 17 HA -0.00 0.08 0.49 -0.75 4.63 4.45 2rpqA17 HIS 17 HB2 -0.01 0.09 -0.16 -0.04 3.26 3.15 2rpqA17 HIS 17 HB3 -0.01 -0.09 -0.08 -0.04 3.20 2.97 2rpqA17 HIS 17 HD2 -0.01 0.00 -0.08 -0.04 6.97 6.84 2rpqA17 HIS 17 HE1 0.00 0.01 -0.03 -0.04 7.75 7.68 2rpqA17 ILE 18 H 0.08 0.81 0.35 -0.55 8.25 8.95 2rpqA17 ILE 18 HA 0.02 0.07 0.59 -0.75 4.18 4.11 2rpqA17 ILE 18 HB 0.03 0.14 -0.16 -0.04 1.89 1.85 2rpqA17 ILE 18 HG12 0.04 -0.04 -0.14 -0.04 1.49 1.31 2rpqA17 ILE 18 HG13 0.05 -0.02 -0.26 -0.04 1.21 0.93 2rpqA17 ILE 18 HG23 0.05 -0.01 -0.26 -0.04 0.93 0.67 2rpqA17 ILE 18 HD13 0.03 0.04 -0.31 -0.04 0.88 0.59 2rpqA17 ASN 19 H -0.00 0.60 0.31 -0.55 8.53 8.89 2rpqA17 ASN 19 HA 0.05 0.22 1.06 -0.75 4.76 5.33 2rpqA17 ASN 19 HB2 -0.00 0.11 0.18 -0.04 2.88 3.13 2rpqA17 ASN 19 HB3 0.02 -0.04 -0.02 -0.04 2.79 2.72 2rpqA17 ASN 19 HD21 -0.08 0.06 -0.07 -0.04 7.03 6.90 2rpqA17 ASN 19 HD22 -0.12 -0.03 -0.12 -0.04 7.74 7.43 2rpqA17 LEU 20 H 0.11 0.60 0.35 -0.55 8.37 8.88 2rpqA17 LEU 20 HA 0.01 0.06 0.75 -0.75 4.35 4.43 2rpqA17 LEU 20 HB2 -0.00 -0.04 0.00 -0.04 1.64 1.56 2rpqA17 LEU 20 HB3 0.03 0.06 -0.18 -0.04 1.64 1.50 2rpqA17 LEU 20 HG -0.05 0.02 -0.29 -0.04 1.64 1.27 2rpqA17 LEU 20 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.69 2rpqA17 LEU 20 HD23 0.12 0.03 -0.05 -0.04 0.89 0.96 2rpqA17 LYS 21 H -0.02 0.78 0.23 -0.55 8.42 8.86 2rpqA17 LYS 21 HA -0.04 0.23 1.16 -0.75 4.32 4.92 2rpqA17 LYS 21 HB2 -0.02 0.03 -0.13 -0.04 1.87 1.71 2rpqA17 LYS 21 HB3 -0.00 -0.05 -0.09 -0.04 1.79 1.61 2rpqA17 LYS 21 HG2 -0.02 0.12 0.18 -0.04 1.46 1.70 2rpqA17 LYS 21 HG3 -0.04 -0.05 -0.33 -0.04 1.46 1.00 2rpqA17 LYS 21 HD2 -0.01 -0.03 -0.12 -0.04 1.69 1.48 2rpqA17 LYS 21 HD3 -0.00 -0.01 -0.15 -0.04 1.68 1.48 2rpqA17 LYS 21 HE2 0.00 -0.04 -0.13 -0.04 2.99 2.77 2rpqA17 LYS 21 HE3 -0.00 0.10 -0.21 -0.04 2.99 2.84 2rpqA17 VAL 22 H -0.19 0.74 0.37 -0.55 8.24 8.60 2rpqA17 VAL 22 HA -0.20 0.20 0.99 -0.75 4.13 4.37 2rpqA17 VAL 22 HB -1.37 -0.02 0.08 -0.04 2.12 0.77 2rpqA17 VAL 22 HG13 -0.38 -0.01 -0.25 -0.04 0.97 0.29 2rpqA17 VAL 22 HG23 -0.21 0.00 -0.18 -0.04 0.95 0.52 2rpqA17 ALA 23 H -0.13 0.76 0.34 -0.55 8.40 8.82 2rpqA17 ALA 23 HA -0.02 0.22 0.99 -0.75 4.34 4.78 2rpqA17 ALA 23 HB3 -0.02 -0.00 -0.04 -0.04 1.41 1.30 2rpqA17 GLY 24 H 0.08 0.65 0.26 -0.55 8.43 8.88 2rpqA17 GLY 24 HA2 0.05 0.04 0.40 -0.51 4.01 3.98 2rpqA17 GLY 24 HA3 0.06 0.07 0.54 -0.51 4.01 4.16 2rpqA17 GLN 25 H 0.02 0.21 0.17 -0.55 8.47 8.33 2rpqA17 GLN 25 HA -0.04 0.04 0.35 -0.75 4.36 3.95 2rpqA17 GLN 25 HB2 -0.00 0.11 -0.23 -0.04 2.15 1.98 2rpqA17 GLN 25 HB3 -0.06 0.08 0.11 -0.04 2.02 2.12 2rpqA17 GLN 25 HG2 -0.01 -0.09 -0.15 -0.04 2.40 2.11 2rpqA17 GLN 25 HG3 -0.12 0.09 -0.13 -0.04 2.39 2.19 2rpqA17 GLN 25 HE21 -0.11 0.09 -0.02 -0.04 6.97 6.89 2rpqA17 GLN 25 HE22 -0.15 -0.01 -0.01 -0.04 7.69 7.48 2rpqA17 ASP 26 H 0.03 0.03 -0.10 -0.55 8.40 7.81 2rpqA17 ASP 26 HA 0.02 -0.01 0.29 -0.75 4.63 4.18 2rpqA17 ASP 26 HB2 0.00 -0.07 -0.09 -0.04 2.71 2.51 2rpqA17 ASP 26 HB3 -0.00 0.17 0.20 -0.04 2.70 3.02 2rpqA17 GLY 27 H 0.03 0.09 -0.14 -0.55 8.43 7.86 2rpqA17 GLY 27 HA2 0.02 -0.06 0.24 -0.51 4.01 3.70 2rpqA17 GLY 27 HA3 0.02 0.12 0.59 -0.51 4.01 4.22 2rpqA17 SER 28 H 0.04 0.50 0.03 -0.55 8.46 8.48 2rpqA17 SER 28 HA 0.04 0.12 0.87 -0.75 4.49 4.78 2rpqA17 SER 28 HB2 0.03 -0.07 0.00 -0.04 3.95 3.87 2rpqA17 SER 28 HB3 0.03 0.02 -0.06 -0.04 3.93 3.88 2rpqA17 VAL 29 H 0.08 0.28 0.19 -0.55 8.24 8.24 2rpqA17 VAL 29 HA 0.11 0.32 1.05 -0.75 4.13 4.86 2rpqA17 VAL 29 HB 0.04 0.01 -0.01 -0.04 2.12 2.12 2rpqA17 VAL 29 HG13 0.00 -0.01 -0.25 -0.04 0.97 0.67 2rpqA17 VAL 29 HG23 0.03 -0.01 -0.34 -0.04 0.95 0.59 2rpqA17 VAL 30 H 0.03 0.53 0.33 -0.55 8.24 8.58 2rpqA17 VAL 30 HA 0.09 0.15 0.69 -0.75 4.13 4.32 2rpqA17 VAL 30 HB 0.32 0.02 -0.07 -0.04 2.12 2.35 2rpqA17 VAL 30 HG13 0.19 -0.02 -0.17 -0.04 0.97 0.92 2rpqA17 VAL 30 HG23 0.12 0.03 0.05 -0.04 0.95 1.11 2rpqA17 GLN 31 H 0.08 0.25 0.16 -0.55 8.47 8.41 2rpqA17 GLN 31 HA 0.06 0.24 1.10 -0.75 4.36 5.00 2rpqA17 GLN 31 HB2 0.03 0.03 -0.17 -0.04 2.15 2.01 2rpqA17 GLN 31 HB3 0.03 -0.05 -0.15 -0.04 2.02 1.81 2rpqA17 GLN 31 HG2 0.02 0.01 -0.10 -0.04 2.40 2.29 2rpqA17 GLN 31 HG3 0.04 -0.02 -0.04 -0.04 2.39 2.33 2rpqA17 GLN 31 HE21 0.06 0.00 -0.94 -0.04 6.97 6.05 2rpqA17 GLN 31 HE22 0.01 -0.03 -0.29 -0.04 7.69 7.34 2rpqA17 PHE 32 H 0.20 0.71 0.37 -0.55 8.34 9.07 2rpqA17 PHE 32 HA 0.00 0.13 0.82 -0.75 4.62 4.81 2rpqA17 PHE 32 HB2 0.02 0.05 -0.39 -0.04 3.15 2.79 2rpqA17 PHE 32 HB3 -0.00 0.10 0.06 -0.04 3.06 3.17 2rpqA17 PHE 32 HD2 0.01 0.01 -0.20 -0.04 7.28 7.06 2rpqA17 PHE 32 HE2 -0.00 0.04 -0.21 -0.04 7.38 7.17 2rpqA17 PHE 32 HZ -0.01 -0.09 -0.25 -0.04 7.32 6.93 2rpqA17 LYS 33 H -0.18 0.19 0.19 -0.55 8.42 8.07 2rpqA17 LYS 33 HA -0.01 0.23 0.86 -0.75 4.32 4.65 2rpqA17 LYS 33 HB2 -0.07 -0.01 0.06 -0.04 1.87 1.81 2rpqA17 LYS 33 HB3 -0.12 -0.03 0.21 -0.04 1.79 1.82 2rpqA17 LYS 33 HG2 -0.07 -0.03 -0.32 -0.04 1.46 1.00 2rpqA17 LYS 33 HG3 -0.11 0.07 -0.16 -0.04 1.46 1.22 2rpqA17 LYS 33 HD2 -0.22 0.00 -0.11 -0.04 1.69 1.32 2rpqA17 LYS 33 HD3 -0.09 0.01 -0.06 -0.04 1.68 1.49 2rpqA17 LYS 33 HE2 -0.06 -0.01 -0.00 -0.04 2.99 2.88 2rpqA17 LYS 33 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2rpqA17 ILE 34 H 0.04 0.60 0.41 -0.55 8.25 8.75 2rpqA17 ILE 34 HA -0.05 0.09 0.82 -0.75 4.18 4.29 2rpqA17 ILE 34 HB -0.11 0.01 -0.41 -0.04 1.89 1.35 2rpqA17 ILE 34 HG12 0.20 0.01 -0.09 -0.04 1.49 1.57 2rpqA17 ILE 34 HG13 0.01 0.24 -0.02 -0.04 1.21 1.40 2rpqA17 ILE 34 HG23 0.27 0.04 -0.18 -0.04 0.93 1.02 2rpqA17 ILE 34 HD13 -0.06 0.04 0.08 -0.04 0.88 0.89 2rpqA17 LYS 35 H -0.05 0.13 0.15 -0.55 8.42 8.10 2rpqA17 LYS 35 HA 0.00 0.20 0.51 -0.75 4.32 4.28 2rpqA17 LYS 35 HB2 -0.29 0.03 0.14 -0.04 1.87 1.70 2rpqA17 LYS 35 HB3 -0.47 -0.09 0.04 -0.04 1.79 1.23 2rpqA17 LYS 35 HG2 0.09 0.04 0.02 -0.04 1.46 1.56 2rpqA17 LYS 35 HG3 0.04 -0.09 -0.12 -0.04 1.46 1.24 2rpqA17 LYS 35 HD2 0.02 -0.05 -0.07 -0.04 1.69 1.55 2rpqA17 LYS 35 HD3 -0.01 0.06 0.05 -0.04 1.68 1.73 2rpqA17 LYS 35 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2rpqA17 LYS 35 HE3 0.01 -0.08 -0.09 -0.04 2.99 2.78 2rpqA17 ARG 36 H 0.01 0.57 0.29 -0.55 8.46 8.77 2rpqA17 ARG 36 HA 0.00 0.11 0.33 -0.75 4.34 4.03 2rpqA17 ARG 36 HB2 0.04 0.20 0.10 -0.04 1.90 2.20 2rpqA17 ARG 36 HB3 0.06 -0.05 0.10 -0.04 1.80 1.87 2rpqA17 ARG 36 HG2 0.03 -0.11 -0.14 -0.04 1.67 1.42 2rpqA17 ARG 36 HG3 0.03 -0.00 -0.13 -0.04 1.67 1.53 2rpqA17 ARG 36 HD2 0.04 0.01 -0.08 -0.04 3.22 3.14 2rpqA17 ARG 36 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.14 2rpqA17 HIS 37 H 0.02 0.02 -0.07 -0.55 8.41 7.83 2rpqA17 HIS 37 HA 0.01 0.07 0.61 -0.75 4.63 4.57 2rpqA17 HIS 37 HB2 0.01 0.04 0.04 -0.04 3.26 3.31 2rpqA17 HIS 37 HB3 0.01 0.02 0.07 -0.04 3.20 3.25 2rpqA17 HIS 37 HD2 0.01 0.03 -0.24 -0.04 6.97 6.73 2rpqA17 HIS 37 HE1 0.00 -0.03 0.01 -0.04 7.75 7.69 2rpqA17 THR 38 H -0.49 0.01 -0.38 -0.55 8.28 6.87 2rpqA17 THR 38 HA -0.05 0.05 0.35 -0.75 4.39 3.98 2rpqA17 THR 38 HB -0.15 0.19 0.06 -0.04 4.32 4.38 2rpqA17 THR 38 HG23 0.00 0.02 -0.03 -0.04 1.22 1.17 2rpqA17 PRO 39 HA -0.01 0.29 0.60 -0.51 4.44 4.81 2rpqA17 PRO 39 HB2 -0.01 -0.13 0.07 -0.04 2.28 2.16 2rpqA17 PRO 39 HB3 0.00 0.14 0.19 -0.04 2.02 2.31 2rpqA17 PRO 39 HG2 0.02 -0.10 0.10 -0.04 2.03 2.00 2rpqA17 PRO 39 HG3 0.02 0.06 0.10 -0.04 2.03 2.16 2rpqA17 PRO 39 HD2 0.02 0.02 0.24 -0.04 3.68 3.92 2rpqA17 PRO 39 HD3 0.03 0.22 0.21 -0.04 3.65 4.06 2rpqA17 LEU 40 H -0.04 0.49 0.19 -0.55 8.37 8.47 2rpqA17 LEU 40 HA -0.08 0.10 0.48 -0.75 4.35 4.10 2rpqA17 LEU 40 HB2 -0.13 -0.04 -0.01 -0.04 1.64 1.41 2rpqA17 LEU 40 HB3 -0.06 0.05 -0.05 -0.04 1.64 1.54 2rpqA17 LEU 40 HG -0.15 -0.04 -0.35 -0.04 1.64 1.06 2rpqA17 LEU 40 HD13 -0.10 -0.01 -0.21 -0.04 0.93 0.57 2rpqA17 LEU 40 HD23 -0.04 0.05 -0.19 -0.04 0.89 0.67 2rpqA17 SER 41 H -0.07 0.31 -0.19 -0.55 8.46 7.97 2rpqA17 SER 41 HA -0.16 -0.02 0.31 -0.75 4.49 3.86 2rpqA17 SER 41 HB2 -0.06 0.18 0.18 -0.04 3.95 4.21 2rpqA17 SER 41 HB3 -0.03 0.05 0.00 -0.04 3.93 3.91 2rpqA17 LYS 42 H 0.00 0.33 -0.41 -0.55 8.42 7.79 2rpqA17 LYS 42 HA 0.05 0.07 0.47 -0.75 4.32 4.17 2rpqA17 LYS 42 HB2 0.09 0.03 0.05 -0.04 1.87 2.00 2rpqA17 LYS 42 HB3 0.24 0.06 0.04 -0.04 1.79 2.09 2rpqA17 LYS 42 HG2 0.19 0.02 -0.04 -0.04 1.46 1.59 2rpqA17 LYS 42 HG3 0.40 -0.01 -0.15 -0.04 1.46 1.65 2rpqA17 LYS 42 HD2 0.09 -0.03 0.05 -0.04 1.69 1.76 2rpqA17 LYS 42 HD3 0.07 0.01 0.00 -0.04 1.68 1.72 2rpqA17 LYS 42 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 2rpqA17 LYS 42 HE3 0.10 -0.01 -0.03 -0.04 2.99 3.01 2rpqA17 LEU 43 H -0.25 0.25 -0.16 -0.55 8.37 7.66 2rpqA17 LEU 43 HA -0.99 0.04 0.47 -0.75 4.35 3.11 2rpqA17 LEU 43 HB2 -2.15 -0.00 -0.01 -0.04 1.64 -0.55 2rpqA17 LEU 43 HB3 -0.58 0.14 0.11 -0.04 1.64 1.26 2rpqA17 LEU 43 HG -0.37 -0.06 -0.38 -0.04 1.64 0.79 2rpqA17 LEU 43 HD13 -0.36 0.00 -0.19 -0.04 0.93 0.33 2rpqA17 LEU 43 HD23 -0.23 -0.01 -0.17 -0.04 0.89 0.43 2rpqA17 MET 44 H -0.27 0.49 -0.15 -0.55 8.47 8.00 2rpqA17 MET 44 HA -0.13 0.05 0.36 -0.75 4.52 4.05 2rpqA17 MET 44 HB2 -0.29 0.07 0.09 -0.04 2.15 1.98 2rpqA17 MET 44 HB3 -0.61 0.00 -0.04 -0.04 2.03 1.34 2rpqA17 MET 44 HG2 -1.51 -0.00 -0.11 -0.04 2.63 0.96 2rpqA17 MET 44 HG3 -0.45 0.09 -0.20 -0.04 2.56 1.96 2rpqA17 MET 44 HE3 -0.54 0.01 -0.07 -0.04 2.10 1.46 2rpqA17 LYS 45 H -0.06 0.48 -0.23 -0.55 8.42 8.07 2rpqA17 LYS 45 HA 0.05 0.02 0.44 -0.75 4.32 4.07 2rpqA17 LYS 45 HB2 0.01 0.02 0.12 -0.04 1.87 1.97 2rpqA17 LYS 45 HB3 0.03 0.12 0.11 -0.04 1.79 2.01 2rpqA17 LYS 45 HG2 0.04 -0.01 -0.07 -0.04 1.46 1.37 2rpqA17 LYS 45 HG3 0.03 -0.04 0.06 -0.04 1.46 1.46 2rpqA17 LYS 45 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 2rpqA17 LYS 45 HD3 0.02 0.00 0.01 -0.04 1.68 1.66 2rpqA17 LYS 45 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 2rpqA17 LYS 45 HE3 0.04 0.04 -0.02 -0.04 2.99 3.01 2rpqA17 ALA 46 H 0.04 0.44 -0.23 -0.55 8.40 8.10 2rpqA17 ALA 46 HA 0.11 0.00 0.42 -0.75 4.34 4.12 2rpqA17 ALA 46 HB3 0.24 0.01 0.07 -0.04 1.41 1.69 2rpqA17 TYR 47 H 0.15 0.70 -0.19 -0.55 8.29 8.41 2rpqA17 TYR 47 HA 0.04 0.01 0.44 -0.75 4.56 4.29 2rpqA17 TYR 47 HB2 0.04 0.02 0.03 -0.04 3.06 3.10 2rpqA17 TYR 47 HB3 0.16 0.09 0.04 -0.04 2.98 3.23 2rpqA17 TYR 47 HD2 0.05 -0.02 -0.10 -0.04 7.15 7.04 2rpqA17 TYR 47 HE2 -0.09 -0.03 -0.22 -0.04 6.85 6.46 2rpqA17 CYS 48 H 0.15 0.39 -0.29 -0.55 8.50 8.20 2rpqA17 CYS 48 HA -0.11 -0.05 0.38 -0.75 4.58 4.04 2rpqA17 CYS 48 HB2 0.05 0.12 0.15 -0.04 2.97 3.25 2rpqA17 CYS 48 HB3 0.01 0.13 0.02 -0.04 2.97 3.09 2rpqA17 GLU 49 H 0.04 0.53 -0.05 -0.55 8.60 8.58 2rpqA17 GLU 49 HA 0.00 0.06 0.54 -0.75 4.29 4.13 2rpqA17 GLU 49 HB2 0.05 0.01 0.16 -0.04 2.09 2.27 2rpqA17 GLU 49 HB3 0.03 -0.02 0.02 -0.04 1.99 1.98 2rpqA17 GLU 49 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 2rpqA17 GLU 49 HG3 0.03 0.12 0.05 -0.04 2.34 2.50 2rpqA17 ARG 50 H 0.05 0.70 0.04 -0.55 8.46 8.70 2rpqA17 ARG 50 HA 0.03 0.03 0.38 -0.75 4.34 4.02 2rpqA17 ARG 50 HB2 0.11 0.12 0.10 -0.04 1.90 2.19 2rpqA17 ARG 50 HB3 0.08 -0.03 -0.04 -0.04 1.80 1.77 2rpqA17 ARG 50 HG2 0.06 -0.05 0.02 -0.04 1.67 1.66 2rpqA17 ARG 50 HG3 0.11 -0.04 0.02 -0.04 1.67 1.72 2rpqA17 ARG 50 HD2 0.08 -0.01 0.01 -0.04 3.22 3.26 2rpqA17 ARG 50 HD3 0.05 0.02 0.04 -0.04 3.22 3.29 2rpqA17 GLN 51 H -0.05 0.44 -0.19 -0.55 8.47 8.12 2rpqA17 GLN 51 HA -0.04 0.16 0.71 -0.75 4.36 4.44 2rpqA17 GLN 51 HB2 -0.08 -0.00 0.02 -0.04 2.15 2.05 2rpqA17 GLN 51 HB3 -0.38 -0.04 -0.05 -0.04 2.02 1.51 2rpqA17 GLN 51 HG2 0.07 -0.00 -0.21 -0.04 2.40 2.22 2rpqA17 GLN 51 HG3 0.19 -0.08 -0.34 -0.04 2.39 2.12 2rpqA17 GLN 51 HE21 -0.08 0.05 0.12 -0.04 6.97 7.02 2rpqA17 GLN 51 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 2rpqA17 GLY 52 H -0.07 0.17 -0.47 -0.55 8.43 7.50 2rpqA17 GLY 52 HA2 -0.06 0.07 0.27 -0.51 4.01 3.79 2rpqA17 GLY 52 HA3 -0.07 0.00 0.18 -0.51 4.01 3.62 2rpqA17 LEU 53 H -0.12 0.55 0.19 -0.55 8.37 8.45 2rpqA17 LEU 53 HA -0.11 0.15 0.83 -0.75 4.35 4.46 2rpqA17 LEU 53 HB2 -0.19 -0.09 -0.20 -0.04 1.64 1.12 2rpqA17 LEU 53 HB3 -0.17 -0.06 -0.09 -0.04 1.64 1.28 2rpqA17 LEU 53 HG -0.38 0.06 -0.56 -0.04 1.64 0.72 2rpqA17 LEU 53 HD13 -0.72 -0.04 -0.28 -0.04 0.93 -0.15 2rpqA17 LEU 53 HD23 -0.19 0.05 -0.24 -0.04 0.89 0.47 2rpqA17 SER 54 H -0.07 0.19 0.12 -0.55 8.46 8.15 2rpqA17 SER 54 HA -0.02 0.16 0.87 -0.75 4.49 4.75 2rpqA17 SER 54 HB2 -0.04 -0.00 0.05 -0.04 3.95 3.92 2rpqA17 SER 54 HB3 -0.02 -0.21 -0.07 -0.04 3.93 3.59 2rpqA17 MET 55 H 0.01 0.24 0.13 -0.55 8.47 8.30 2rpqA17 MET 55 HA 0.08 0.11 0.24 -0.75 4.52 4.19 2rpqA17 MET 55 HB2 0.05 0.06 0.11 -0.04 2.15 2.33 2rpqA17 MET 55 HB3 0.03 -0.02 0.10 -0.04 2.03 2.10 2rpqA17 MET 55 HG2 0.05 0.01 -0.02 -0.04 2.63 2.63 2rpqA17 MET 55 HG3 0.07 0.03 -0.10 -0.04 2.56 2.52 2rpqA17 MET 55 HE3 0.04 -0.00 -0.02 -0.04 2.10 2.07 2rpqA17 ARG 56 H 0.01 0.09 -0.23 -0.55 8.46 7.77 2rpqA17 ARG 56 HA 0.02 0.19 0.43 -0.75 4.34 4.22 2rpqA17 ARG 56 HB2 0.00 -0.02 0.13 -0.04 1.90 1.97 2rpqA17 ARG 56 HB3 0.01 0.05 0.05 -0.04 1.80 1.86 2rpqA17 ARG 56 HG2 -0.00 -0.06 -0.01 -0.04 1.67 1.55 2rpqA17 ARG 56 HG3 -0.01 0.06 -0.29 -0.04 1.67 1.39 2rpqA17 ARG 56 HD2 -0.00 -0.11 0.03 -0.04 3.22 3.09 2rpqA17 ARG 56 HD3 0.00 0.07 0.01 -0.04 3.22 3.27 2rpqA17 GLN 57 H -0.02 0.37 -0.52 -0.55 8.47 7.76 2rpqA17 GLN 57 HA -0.05 0.05 0.89 -0.75 4.36 4.50 2rpqA17 GLN 57 HB2 -0.06 0.14 0.09 -0.04 2.15 2.27 2rpqA17 GLN 57 HB3 -0.09 -0.05 0.09 -0.04 2.02 1.93 2rpqA17 GLN 57 HG2 -0.05 0.16 -0.03 -0.04 2.40 2.44 2rpqA17 GLN 57 HG3 -0.04 -0.13 -0.40 -0.04 2.39 1.78 2rpqA17 GLN 57 HE21 -0.04 0.39 -0.05 -0.04 6.97 7.24 2rpqA17 GLN 57 HE22 -0.05 -0.01 0.01 -0.04 7.69 7.60 2rpqA17 ILE 58 H -0.03 0.32 -0.09 -0.55 8.25 7.90 2rpqA17 ILE 58 HA -0.13 0.10 0.95 -0.75 4.18 4.35 2rpqA17 ILE 58 HB -0.27 0.01 -0.06 -0.04 1.89 1.53 2rpqA17 ILE 58 HG12 -0.03 0.09 -0.05 -0.04 1.49 1.46 2rpqA17 ILE 58 HG13 -0.03 0.02 -0.21 -0.04 1.21 0.95 2rpqA17 ILE 58 HG23 -0.16 0.00 -0.24 -0.04 0.93 0.49 2rpqA17 ILE 58 HD13 -0.16 -0.01 -0.24 -0.04 0.88 0.44 2rpqA17 ARG 59 H -0.15 0.65 0.38 -0.55 8.46 8.79 2rpqA17 ARG 59 HA 0.09 0.08 0.55 -0.75 4.34 4.30 2rpqA17 ARG 59 HB2 -0.02 0.02 0.07 -0.04 1.90 1.93 2rpqA17 ARG 59 HB3 -0.01 0.05 0.08 -0.04 1.80 1.88 2rpqA17 ARG 59 HG2 0.01 -0.03 -0.34 -0.04 1.67 1.27 2rpqA17 ARG 59 HG3 0.03 -0.01 -0.03 -0.04 1.67 1.62 2rpqA17 ARG 59 HD2 0.09 -0.04 0.10 -0.04 3.22 3.33 2rpqA17 ARG 59 HD3 0.09 0.12 0.24 -0.04 3.22 3.63 2rpqA17 PHE 60 H 0.26 0.17 0.19 -0.55 8.34 8.41 2rpqA17 PHE 60 HA -0.08 0.23 0.85 -0.75 4.62 4.86 2rpqA17 PHE 60 HB2 0.01 -0.02 0.06 -0.04 3.15 3.16 2rpqA17 PHE 60 HB3 -0.03 0.01 -0.02 -0.04 3.06 2.98 2rpqA17 PHE 60 HD2 -0.03 0.01 -0.09 -0.04 7.28 7.12 2rpqA17 PHE 60 HE2 0.02 0.03 -0.14 -0.04 7.38 7.25 2rpqA17 PHE 60 HZ 0.13 0.12 -0.08 -0.04 7.32 7.44 2rpqA17 ARG 61 H -0.08 0.78 0.40 -0.55 8.46 9.01 2rpqA17 ARG 61 HA -1.21 0.02 0.89 -0.75 4.34 3.29 2rpqA17 ARG 61 HB2 -0.52 -0.00 -0.54 -0.04 1.90 0.80 2rpqA17 ARG 61 HB3 -0.25 -0.02 -0.09 -0.04 1.80 1.39 2rpqA17 ARG 61 HG2 -1.09 -0.00 0.07 -0.04 1.67 0.61 2rpqA17 ARG 61 HG3 -0.31 -0.03 -0.08 -0.04 1.67 1.21 2rpqA17 ARG 61 HD2 0.03 0.19 -0.07 -0.04 3.22 3.34 2rpqA17 ARG 61 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.18 2rpqA17 PHE 62 H 0.83 0.41 0.35 -0.55 8.34 9.38 2rpqA17 PHE 62 HA 0.02 0.08 -0.26 -0.75 4.62 3.70 2rpqA17 PHE 62 HB2 0.02 -0.10 -0.72 -0.04 3.15 2.31 2rpqA17 PHE 62 HB3 0.03 -0.01 -0.26 -0.04 3.06 2.78 2rpqA17 PHE 62 HD2 0.04 0.08 0.24 -0.04 7.28 7.59 2rpqA17 PHE 62 HE2 0.03 0.04 0.11 -0.04 7.38 7.52 2rpqA17 PHE 62 HZ 0.03 0.01 0.08 -0.04 7.32 7.40 2rpqA17 ASP 63 H 0.10 0.16 0.15 -0.55 8.40 8.26 2rpqA17 ASP 63 HA 0.06 0.07 0.32 -0.75 4.63 4.32 2rpqA17 ASP 63 HB2 0.04 0.06 0.25 -0.04 2.71 3.01 2rpqA17 ASP 63 HB3 0.04 0.04 0.27 -0.04 2.70 3.01 2rpqA17 GLY 64 H 0.09 0.46 0.61 -0.55 8.43 9.05 2rpqA17 GLY 64 HA2 0.06 -0.03 0.38 -0.51 4.01 3.91 2rpqA17 GLY 64 HA3 0.03 0.07 0.68 -0.51 4.01 4.28 2rpqA17 GLN 65 H 0.14 0.34 -0.58 -0.55 8.47 7.83 2rpqA17 GLN 65 HA -0.05 0.23 0.60 -0.75 4.36 4.39 2rpqA17 GLN 65 HB2 0.05 -0.22 -0.23 -0.04 2.15 1.71 2rpqA17 GLN 65 HB3 -0.03 0.11 -0.03 -0.04 2.02 2.03 2rpqA17 GLN 65 HG2 -0.01 0.04 -0.20 -0.04 2.40 2.19 2rpqA17 GLN 65 HG3 0.02 0.08 -0.60 -0.04 2.39 1.85 2rpqA17 GLN 65 HE21 0.02 0.35 0.08 -0.04 6.97 7.39 2rpqA17 GLN 65 HE22 0.02 0.10 0.06 -0.04 7.69 7.83 2rpqA17 PRO 66 HA -2.42 0.09 0.58 -0.51 4.44 2.18 2rpqA17 PRO 66 HB2 -0.40 0.01 -0.08 -0.04 2.28 1.76 2rpqA17 PRO 66 HB3 -0.64 0.06 0.12 -0.04 2.02 1.52 2rpqA17 PRO 66 HG2 -0.18 0.00 0.09 -0.04 2.03 1.90 2rpqA17 PRO 66 HG3 -0.19 0.07 0.06 -0.04 2.03 1.92 2rpqA17 PRO 66 HD2 -0.14 0.13 0.23 -0.04 3.68 3.86 2rpqA17 PRO 66 HD3 -0.19 0.22 0.07 -0.04 3.65 3.71 2rpqA17 ILE 67 H 0.24 0.24 0.03 -0.55 8.25 8.21 2rpqA17 ILE 67 HA 0.02 0.12 0.76 -0.75 4.18 4.33 2rpqA17 ILE 67 HB 0.08 0.02 -0.08 -0.04 1.89 1.87 2rpqA17 ILE 67 HG12 0.56 -0.00 -0.18 -0.04 1.49 1.83 2rpqA17 ILE 67 HG13 0.25 0.01 -0.18 -0.04 1.21 1.25 2rpqA17 ILE 67 HG23 0.13 -0.01 -0.25 -0.04 0.93 0.76 2rpqA17 ILE 67 HD13 0.15 -0.01 -0.22 -0.04 0.88 0.76 2rpqA17 ASN 68 H 0.00 0.17 0.11 -0.55 8.53 8.27 2rpqA17 ASN 68 HA 0.04 0.23 0.82 -0.75 4.76 5.10 2rpqA17 ASN 68 HB2 -0.01 -0.03 0.02 -0.04 2.88 2.82 2rpqA17 ASN 68 HB3 0.00 -0.01 0.10 -0.04 2.79 2.84 2rpqA17 ASN 68 HD21 -0.04 -0.03 -0.11 -0.04 7.03 6.81 2rpqA17 ASN 68 HD22 -0.06 0.08 -0.14 -0.04 7.74 7.58 2rpqA17 GLU 69 H -0.01 0.23 0.13 -0.55 8.60 8.40 2rpqA17 GLU 69 HA -0.07 0.03 0.28 -0.75 4.29 3.78 2rpqA17 GLU 69 HB2 -0.02 0.02 0.13 -0.04 2.09 2.18 2rpqA17 GLU 69 HB3 -0.03 0.04 0.04 -0.04 1.99 1.99 2rpqA17 GLU 69 HG2 -0.10 -0.02 0.04 -0.04 2.34 2.22 2rpqA17 GLU 69 HG3 -0.07 -0.01 0.02 -0.04 2.34 2.24 2rpqA17 THR 70 H -0.01 0.03 -0.25 -0.55 8.28 7.51 2rpqA17 THR 70 HA -0.01 0.16 0.75 -0.75 4.39 4.54 2rpqA17 THR 70 HB -0.00 0.00 0.01 -0.04 4.32 4.29 2rpqA17 THR 70 HG23 0.00 0.01 0.09 -0.04 1.22 1.29 2rpqA17 ASP 71 H -0.01 0.36 -0.24 -0.55 8.40 7.96 2rpqA17 ASP 71 HA -0.00 0.13 0.59 -0.75 4.63 4.60 2rpqA17 ASP 71 HB2 -0.01 0.10 0.17 -0.04 2.71 2.93 2rpqA17 ASP 71 HB3 -0.01 -0.03 0.17 -0.04 2.70 2.79 2rpqA17 THR 72 H -0.00 0.18 0.23 -0.55 8.28 8.13 2rpqA17 THR 72 HA -0.00 0.22 0.91 -0.75 4.39 4.76 2rpqA17 THR 72 HB 0.02 0.24 0.00 -0.04 4.32 4.54 2rpqA17 THR 72 HG23 0.02 0.05 -0.25 -0.04 1.22 1.00 2rpqA17 PRO 73 HA 0.01 -0.01 0.55 -0.51 4.44 4.48 2rpqA17 PRO 73 HB2 0.01 0.16 0.12 -0.04 2.28 2.53 2rpqA17 PRO 73 HB3 0.02 -0.01 -0.00 -0.04 2.02 1.98 2rpqA17 PRO 73 HG2 0.01 0.15 -0.06 -0.04 2.03 2.08 2rpqA17 PRO 73 HG3 0.00 -0.07 -0.04 -0.04 2.03 1.88 2rpqA17 PRO 73 HD2 -0.00 0.43 0.13 -0.04 3.68 4.20 2rpqA17 PRO 73 HD3 -0.01 -0.00 0.10 -0.04 3.65 3.70 2rpqA17 ALA 74 H 0.02 0.42 -0.07 -0.55 8.40 8.22 2rpqA17 ALA 74 HA 0.02 0.11 0.53 -0.75 4.34 4.25 2rpqA17 ALA 74 HB3 0.04 0.01 0.01 -0.04 1.41 1.42 2rpqA17 GLN 75 H 0.01 0.06 -0.16 -0.55 8.47 7.83 2rpqA17 GLN 75 HA 0.01 0.14 0.50 -0.75 4.36 4.26 2rpqA17 GLN 75 HB2 0.00 -0.10 0.20 -0.04 2.15 2.21 2rpqA17 GLN 75 HB3 -0.00 0.03 0.04 -0.04 2.02 2.05 2rpqA17 GLN 75 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 2rpqA17 GLN 75 HG3 0.01 0.01 0.05 -0.04 2.39 2.41 2rpqA17 GLN 75 HE21 -0.00 -0.03 0.02 -0.04 6.97 6.92 2rpqA17 GLN 75 HE22 -0.00 0.02 0.02 -0.04 7.69 7.68 2rpqA17 LEU 76 H 0.01 0.46 0.04 -0.55 8.37 8.32 2rpqA17 LEU 76 HA 0.00 0.12 0.53 -0.75 4.35 4.25 2rpqA17 LEU 76 HB2 0.01 -0.04 0.12 -0.04 1.64 1.69 2rpqA17 LEU 76 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 2rpqA17 LEU 76 HG 0.03 -0.10 -0.05 -0.04 1.64 1.47 2rpqA17 LEU 76 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.90 2rpqA17 LEU 76 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 2rpqA17 GLU 77 H 0.01 0.10 -0.72 -0.55 8.60 7.45 2rpqA17 GLU 77 HA 0.01 0.11 0.33 -0.75 4.29 3.99 2rpqA17 GLU 77 HB2 0.01 0.10 -0.08 -0.04 2.09 2.08 2rpqA17 GLU 77 HB3 0.01 -0.09 0.17 -0.04 1.99 2.04 2rpqA17 GLU 77 HG2 0.01 0.14 -0.13 -0.04 2.34 2.31 2rpqA17 GLU 77 HG3 0.01 -0.06 -0.04 -0.04 2.34 2.20 2rpqA17 MET 78 H 0.01 0.49 0.12 -0.55 8.47 8.55 2rpqA17 MET 78 HA 0.01 0.08 0.69 -0.75 4.52 4.54 2rpqA17 MET 78 HB2 0.01 -0.04 0.10 -0.04 2.15 2.19 2rpqA17 MET 78 HB3 0.01 -0.02 0.06 -0.04 2.03 2.04 2rpqA17 MET 78 HG2 0.01 0.01 -0.04 -0.04 2.63 2.58 2rpqA17 MET 78 HG3 0.01 0.01 -0.15 -0.04 2.56 2.39 2rpqA17 MET 78 HE3 0.02 -0.00 -0.12 -0.04 2.10 1.96 2rpqA17 GLU 79 H 0.01 0.07 0.13 -0.55 8.60 8.26 2rpqA17 GLU 79 HA 0.02 0.22 0.72 -0.75 4.29 4.50 2rpqA17 GLU 79 HB2 0.01 0.01 -0.03 -0.04 2.09 2.04 2rpqA17 GLU 79 HB3 0.01 -0.10 0.11 -0.04 1.99 1.97 2rpqA17 GLU 79 HG2 0.01 0.04 -0.14 -0.04 2.34 2.21 2rpqA17 GLU 79 HG3 0.01 0.12 -0.28 -0.04 2.34 2.15 2rpqA17 ASP 80 H 0.02 0.18 0.14 -0.55 8.40 8.19 2rpqA17 ASP 80 HA 0.02 -0.02 0.47 -0.75 4.63 4.34 2rpqA17 ASP 80 HB2 0.00 0.02 0.16 -0.04 2.71 2.86 2rpqA17 ASP 80 HB3 0.02 0.05 0.17 -0.04 2.70 2.90 2rpqA17 GLU 81 H 0.01 0.02 -0.40 -0.55 8.60 7.68 2rpqA17 GLU 81 HA 0.01 0.27 0.34 -0.75 4.29 4.15 2rpqA17 GLU 81 HB2 0.00 -0.05 0.15 -0.04 2.09 2.16 2rpqA17 GLU 81 HB3 0.00 0.01 0.03 -0.04 1.99 1.99 2rpqA17 GLU 81 HG2 -0.00 0.09 0.12 -0.04 2.34 2.50 2rpqA17 GLU 81 HG3 -0.00 -0.07 -0.21 -0.04 2.34 2.01 2rpqA17 ASP 82 H 0.01 0.54 0.26 -0.55 8.40 8.65 2rpqA17 ASP 82 HA 0.00 0.20 0.90 -0.75 4.63 4.98 2rpqA17 ASP 82 HB2 0.01 0.11 0.20 -0.04 2.71 2.98 2rpqA17 ASP 82 HB3 0.00 0.00 0.03 -0.04 2.70 2.70 2rpqA17 THR 83 H -0.00 0.21 0.20 -0.55 8.28 8.13 2rpqA17 THR 83 HA -0.02 0.23 0.95 -0.75 4.39 4.79 2rpqA17 THR 83 HB -0.00 -0.02 0.08 -0.04 4.32 4.34 2rpqA17 THR 83 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.03 2rpqA17 ILE 84 H -0.05 0.71 0.40 -0.55 8.25 8.76 2rpqA17 ILE 84 HA 0.01 0.12 0.88 -0.75 4.18 4.43 2rpqA17 ILE 84 HB -0.05 0.03 0.12 -0.04 1.89 1.96 2rpqA17 ILE 84 HG12 0.02 -0.00 -0.07 -0.04 1.49 1.40 2rpqA17 ILE 84 HG13 -0.02 -0.04 -0.24 -0.04 1.21 0.87 2rpqA17 ILE 84 HG23 0.11 -0.00 -0.10 -0.04 0.93 0.90 2rpqA17 ILE 84 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.63 2rpqA17 ASP 85 H -0.01 0.50 0.35 -0.55 8.40 8.69 2rpqA17 ASP 85 HA -0.05 0.31 1.02 -0.75 4.63 5.16 2rpqA17 ASP 85 HB2 -0.05 0.07 0.09 -0.04 2.71 2.79 2rpqA17 ASP 85 HB3 -0.04 0.03 0.02 -0.04 2.70 2.66 2rpqA17 VAL 86 H -0.04 0.55 0.37 -0.55 8.24 8.56 2rpqA17 VAL 86 HA -0.21 0.24 1.03 -0.75 4.13 4.44 2rpqA17 VAL 86 HB -0.04 0.01 -0.09 -0.04 2.12 1.96 2rpqA17 VAL 86 HG13 -0.18 -0.02 -0.21 -0.04 0.97 0.53 2rpqA17 VAL 86 HG23 -0.64 -0.00 -0.26 -0.04 0.95 0.01 2rpqA17 PHE 87 H -0.07 0.70 0.33 -0.55 8.34 8.75 2rpqA17 PHE 87 HA -0.09 0.05 0.50 -0.75 4.62 4.33 2rpqA17 PHE 87 HB2 -0.09 0.01 -0.01 -0.04 3.15 3.02 2rpqA17 PHE 87 HB3 -0.09 0.01 -0.01 -0.04 3.06 2.92 2rpqA17 PHE 87 HD2 -0.05 0.02 0.05 -0.04 7.28 7.25 2rpqA17 PHE 87 HE2 -0.03 -0.01 0.05 -0.04 7.38 7.35 2rpqA17 PHE 87 HZ -0.03 -0.00 0.04 -0.04 7.32 7.29 2rpqA17 GLN 88 H -1.00 0.14 0.14 -0.55 8.47 7.20 2rpqA17 GLN 88 HA -0.24 0.10 0.96 -0.75 4.36 4.42 2rpqA17 GLN 88 HB2 -0.22 0.08 0.10 -0.04 2.15 2.07 2rpqA17 GLN 88 HB3 -0.26 -0.05 0.04 -0.04 2.02 1.71 2rpqA17 GLN 88 HG2 -0.54 -0.09 0.13 -0.04 2.40 1.86 2rpqA17 GLN 88 HG3 -0.44 0.05 0.03 -0.04 2.39 2.00 2rpqA17 GLN 88 HE21 -0.18 -0.01 0.00 -0.04 6.97 6.74 2rpqA17 GLN 88 HE22 -0.12 0.03 -0.00 -0.04 7.69 7.57 2rpqA17 GLN 89 H -0.12 0.50 0.38 -0.55 8.47 8.69 2rpqA17 GLN 89 HA -0.04 0.15 0.73 -0.75 4.36 4.45 2rpqA17 GLN 89 HB2 -0.03 -0.03 -0.09 -0.04 2.15 1.97 2rpqA17 GLN 89 HB3 -0.00 -0.00 0.01 -0.04 2.02 1.98 2rpqA17 GLN 89 HG2 -0.02 0.02 -0.15 -0.04 2.40 2.21 2rpqA17 GLN 89 HG3 0.01 -0.00 -0.11 -0.04 2.39 2.25 2rpqA17 GLN 89 HE21 0.12 -0.00 -0.49 -0.04 6.97 6.56 2rpqA17 GLN 89 HE22 0.24 -0.01 -0.16 -0.04 7.69 7.73 2rpqA17 GLN 90 H -0.09 0.38 0.24 -0.55 8.47 8.45 2rpqA17 GLN 90 HA -0.06 0.01 0.41 -0.75 4.36 3.97 2rpqA17 GLN 90 HB2 -0.06 0.03 0.15 -0.04 2.15 2.23 2rpqA17 GLN 90 HB3 -0.10 -0.06 0.00 -0.04 2.02 1.82 2rpqA17 GLN 90 HG2 -0.07 0.03 -0.50 -0.04 2.40 1.81 2rpqA17 GLN 90 HG3 -0.04 0.05 0.01 -0.04 2.39 2.37 2rpqA17 GLN 90 HE21 -0.09 0.04 -0.10 -0.04 6.97 6.77 2rpqA17 GLN 90 HE22 -0.06 -0.03 -0.03 -0.04 7.69 7.53 2rpqA17 THR 91 H -0.02 0.01 -0.11 -0.55 8.28 7.61 2rpqA17 THR 91 HA -0.01 0.13 0.69 -0.75 4.39 4.45 2rpqA17 THR 91 HB -0.00 -0.04 0.01 -0.04 4.32 4.25 2rpqA17 THR 91 HG23 -0.00 0.02 -0.05 -0.04 1.22 1.15 2rpqA17 GLY 92 H -0.01 0.33 0.14 -0.55 8.43 8.34 2rpqA17 GLY 92 HA2 -0.01 0.13 0.69 -0.51 4.01 4.31 2rpqA17 GLY 92 HA3 -0.01 -0.08 0.26 -0.51 4.01 3.67 2rpqA17 GLY 93 H -0.01 0.07 -0.02 -0.55 8.43 7.92 2rpqA17 GLY 93 HA2 -0.03 0.22 0.47 -0.51 4.01 4.16 2rpqA17 GLY 93 HA3 -0.02 0.10 0.11 -0.51 4.01 3.70