============================================================================= 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 64.735 25.305 47.270 -99.200 -91.000 PHE 32 1.000 65.912 26.193 35.500 -99.200 -91.000 HIS 37 0.900 56.721 15.741 39.061 -99.200 -91.000 TYR 47 0.840 71.607 27.566 27.386 -99.200 -91.000 PHE 60 1.000 69.253 21.835 26.640 -99.200 -91.000 PHE 62 1.000 73.078 14.013 33.108 -99.200 -91.000 PHE 87 1.000 76.695 18.315 18.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rpqA19 MET 1 HA 0.00 0.01 0.18 -0.75 4.52 3.96 2rpqA19 MET 1 HB2 0.00 0.02 0.05 -0.04 2.15 2.18 2rpqA19 MET 1 HB3 0.00 -0.06 0.08 -0.04 2.03 2.01 2rpqA19 MET 1 HG2 0.00 0.01 -0.03 -0.04 2.63 2.57 2rpqA19 MET 1 HG3 -0.00 0.02 -0.21 -0.04 2.56 2.33 2rpqA19 MET 1 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.04 2rpqA19 ALA 2 H 0.00 0.16 0.09 -0.55 8.40 8.10 2rpqA19 ALA 2 HA 0.00 0.09 0.27 -0.75 4.34 3.94 2rpqA19 ALA 2 HB3 0.00 -0.00 0.09 -0.04 1.41 1.46 2rpqA19 ASP 3 H 0.00 0.06 -0.08 -0.55 8.40 7.83 2rpqA19 ASP 3 HA 0.00 0.08 0.46 -0.75 4.63 4.42 2rpqA19 ASP 3 HB2 0.00 -0.04 0.06 -0.04 2.71 2.70 2rpqA19 ASP 3 HB3 0.00 0.03 -0.01 -0.04 2.70 2.68 2rpqA19 GLU 4 H 0.00 0.04 -0.23 -0.55 8.60 7.87 2rpqA19 GLU 4 HA 0.00 0.11 0.33 -0.75 4.29 3.98 2rpqA19 GLU 4 HB2 0.00 -0.01 0.08 -0.04 2.09 2.11 2rpqA19 GLU 4 HB3 0.00 -0.06 -0.02 -0.04 1.99 1.87 2rpqA19 GLU 4 HG2 0.00 0.11 -0.10 -0.04 2.34 2.31 2rpqA19 GLU 4 HG3 0.00 -0.04 -0.04 -0.04 2.34 2.23 2rpqA19 LYS 5 H 0.00 0.37 -0.19 -0.55 8.42 8.05 2rpqA19 LYS 5 HA -0.00 0.03 0.66 -0.75 4.32 4.26 2rpqA19 LYS 5 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.86 2rpqA19 LYS 5 HB3 -0.00 0.01 0.08 -0.04 1.79 1.84 2rpqA19 LYS 5 HG2 -0.00 0.15 -0.02 -0.04 1.46 1.56 2rpqA19 LYS 5 HG3 -0.00 0.07 -0.28 -0.04 1.46 1.21 2rpqA19 LYS 5 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.55 2rpqA19 LYS 5 HD3 -0.00 -0.07 -0.15 -0.04 1.68 1.42 2rpqA19 LYS 5 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2rpqA19 LYS 5 HE3 -0.00 0.03 -0.06 -0.04 2.99 2.92 2rpqA19 PRO 6 HA 0.00 0.01 0.46 -0.51 4.44 4.41 2rpqA19 PRO 6 HB2 -0.00 -0.02 0.06 -0.04 2.28 2.27 2rpqA19 PRO 6 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2rpqA19 PRO 6 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.07 2rpqA19 PRO 6 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 2rpqA19 PRO 6 HD2 -0.00 0.05 0.21 -0.04 3.68 3.90 2rpqA19 PRO 6 HD3 -0.00 0.18 0.26 -0.04 3.65 4.04 2rpqA19 LYS 7 H 0.00 0.07 0.19 -0.55 8.42 8.13 2rpqA19 LYS 7 HA 0.00 0.11 0.60 -0.75 4.32 4.29 2rpqA19 LYS 7 HB2 0.00 -0.06 0.09 -0.04 1.87 1.86 2rpqA19 LYS 7 HB3 0.00 -0.02 0.04 -0.04 1.79 1.77 2rpqA19 LYS 7 HG2 0.00 0.05 0.06 -0.04 1.46 1.52 2rpqA19 LYS 7 HG3 0.00 0.09 0.10 -0.04 1.46 1.62 2rpqA19 LYS 7 HD2 0.00 -0.04 0.04 -0.04 1.69 1.64 2rpqA19 LYS 7 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 2rpqA19 LYS 7 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 2rpqA19 LYS 7 HE3 0.00 0.08 0.04 -0.04 2.99 3.07 2rpqA19 GLU 8 H 0.00 0.23 0.16 -0.55 8.60 8.44 2rpqA19 GLU 8 HA 0.00 0.09 0.85 -0.75 4.29 4.48 2rpqA19 GLU 8 HB2 -0.00 0.13 -0.13 -0.04 2.09 2.05 2rpqA19 GLU 8 HB3 -0.00 0.01 0.08 -0.04 1.99 2.04 2rpqA19 GLU 8 HG2 -0.00 -0.01 -0.17 -0.04 2.34 2.12 2rpqA19 GLU 8 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.28 2rpqA19 GLY 9 H 0.01 0.15 0.16 -0.55 8.43 8.21 2rpqA19 GLY 9 HA2 0.03 0.02 0.32 -0.51 4.01 3.87 2rpqA19 GLY 9 HA3 0.02 0.13 0.32 -0.51 4.01 3.96 2rpqA19 VAL 10 H 0.01 0.02 -0.15 -0.55 8.24 7.58 2rpqA19 VAL 10 HA 0.01 0.13 0.44 -0.75 4.13 3.95 2rpqA19 VAL 10 HB 0.00 -0.05 0.03 -0.04 2.12 2.06 2rpqA19 VAL 10 HG13 0.00 0.00 -0.07 -0.04 0.97 0.86 2rpqA19 VAL 10 HG23 0.00 0.00 -0.14 -0.04 0.95 0.78 2rpqA19 LYS 11 H 0.01 -0.06 -0.09 -0.55 8.42 7.73 2rpqA19 LYS 11 HA -0.01 0.06 0.49 -0.75 4.32 4.11 2rpqA19 LYS 11 HB2 -0.00 -0.07 0.01 -0.04 1.87 1.77 2rpqA19 LYS 11 HB3 -0.03 0.11 -0.05 -0.04 1.79 1.78 2rpqA19 LYS 11 HG2 -0.01 0.05 0.02 -0.04 1.46 1.48 2rpqA19 LYS 11 HG3 -0.00 -0.09 0.04 -0.04 1.46 1.37 2rpqA19 LYS 11 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 2rpqA19 LYS 11 HD3 -0.02 0.07 -0.00 -0.04 1.68 1.69 2rpqA19 LYS 11 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 2rpqA19 LYS 11 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 2rpqA19 THR 12 H -0.02 0.34 0.26 -0.55 8.28 8.31 2rpqA19 THR 12 HA -0.03 0.03 0.41 -0.75 4.39 4.05 2rpqA19 THR 12 HB 0.00 0.21 -0.13 -0.04 4.32 4.36 2rpqA19 THR 12 HG23 -0.00 -0.00 -0.08 -0.04 1.22 1.09 2rpqA19 GLU 13 H -0.02 0.08 0.07 -0.55 8.60 8.19 2rpqA19 GLU 13 HA -0.03 -0.02 0.36 -0.75 4.29 3.85 2rpqA19 GLU 13 HB2 -0.02 0.18 0.17 -0.04 2.09 2.38 2rpqA19 GLU 13 HB3 -0.02 -0.05 0.16 -0.04 1.99 2.04 2rpqA19 GLU 13 HG2 -0.01 -0.02 0.09 -0.04 2.34 2.36 2rpqA19 GLU 13 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.24 2rpqA19 ASN 14 H -0.03 0.10 0.13 -0.55 8.53 8.18 2rpqA19 ASN 14 HA -0.03 0.01 0.38 -0.75 4.76 4.36 2rpqA19 ASN 14 HB2 -0.03 0.13 -0.17 -0.04 2.88 2.76 2rpqA19 ASN 14 HB3 -0.03 -0.00 0.13 -0.04 2.79 2.85 2rpqA19 ASN 14 HD21 -0.02 0.02 0.04 -0.04 7.03 7.03 2rpqA19 ASN 14 HD22 -0.01 0.01 0.03 -0.04 7.74 7.72 2rpqA19 ASN 15 H -0.06 0.17 0.05 -0.55 8.53 8.14 2rpqA19 ASN 15 HA -0.10 0.16 0.70 -0.75 4.76 4.77 2rpqA19 ASN 15 HB2 -0.46 -0.12 0.07 -0.04 2.88 2.33 2rpqA19 ASN 15 HB3 -0.22 0.22 -0.29 -0.04 2.79 2.47 2rpqA19 ASN 15 HD21 -0.12 0.40 -0.57 -0.04 7.03 6.69 2rpqA19 ASN 15 HD22 -0.09 -0.08 -0.17 -0.04 7.74 7.36 2rpqA19 ASP 16 H -0.09 0.17 0.11 -0.55 8.40 8.04 2rpqA19 ASP 16 HA 0.01 0.26 0.80 -0.75 4.63 4.94 2rpqA19 ASP 16 HB2 0.05 -0.02 0.12 -0.04 2.71 2.82 2rpqA19 ASP 16 HB3 0.04 -0.08 0.22 -0.04 2.70 2.83 2rpqA19 HIS 17 H -0.03 0.04 -0.24 -0.55 8.41 7.63 2rpqA19 HIS 17 HA 0.00 0.17 0.56 -0.75 4.63 4.60 2rpqA19 HIS 17 HB2 -0.00 -0.03 -0.04 -0.04 3.26 3.15 2rpqA19 HIS 17 HB3 -0.01 0.08 -0.09 -0.04 3.20 3.14 2rpqA19 HIS 17 HD2 -0.00 -0.08 -0.17 -0.04 6.97 6.67 2rpqA19 HIS 17 HE1 -0.01 0.03 -0.05 -0.04 7.75 7.67 2rpqA19 ILE 18 H 0.07 0.83 0.44 -0.55 8.25 9.04 2rpqA19 ILE 18 HA 0.06 0.06 0.53 -0.75 4.18 4.07 2rpqA19 ILE 18 HB 0.04 0.17 -0.12 -0.04 1.89 1.93 2rpqA19 ILE 18 HG12 0.05 -0.03 -0.20 -0.04 1.49 1.27 2rpqA19 ILE 18 HG13 0.05 -0.06 -0.29 -0.04 1.21 0.86 2rpqA19 ILE 18 HG23 0.04 -0.00 -0.25 -0.04 0.93 0.68 2rpqA19 ILE 18 HD13 0.03 0.03 -0.33 -0.04 0.88 0.56 2rpqA19 ASN 19 H 0.04 0.50 0.29 -0.55 8.53 8.81 2rpqA19 ASN 19 HA 0.06 0.21 1.17 -0.75 4.76 5.44 2rpqA19 ASN 19 HB2 0.03 0.09 0.17 -0.04 2.88 3.13 2rpqA19 ASN 19 HB3 0.04 -0.04 -0.01 -0.04 2.79 2.75 2rpqA19 ASN 19 HD21 0.03 0.28 0.08 -0.04 7.03 7.38 2rpqA19 ASN 19 HD22 0.03 -0.05 -0.14 -0.04 7.74 7.54 2rpqA19 LEU 20 H 0.11 0.61 0.36 -0.55 8.37 8.91 2rpqA19 LEU 20 HA 0.02 0.04 0.75 -0.75 4.35 4.40 2rpqA19 LEU 20 HB2 -0.03 -0.03 0.01 -0.04 1.64 1.56 2rpqA19 LEU 20 HB3 0.01 0.02 -0.12 -0.04 1.64 1.50 2rpqA19 LEU 20 HG -0.15 0.05 -0.41 -0.04 1.64 1.09 2rpqA19 LEU 20 HD13 -0.15 -0.01 -0.14 -0.04 0.93 0.58 2rpqA19 LEU 20 HD23 -0.05 0.00 -0.03 -0.04 0.89 0.77 2rpqA19 LYS 21 H -0.03 0.80 0.23 -0.55 8.42 8.87 2rpqA19 LYS 21 HA -0.09 0.24 1.16 -0.75 4.32 4.88 2rpqA19 LYS 21 HB2 -0.06 0.04 0.01 -0.04 1.87 1.82 2rpqA19 LYS 21 HB3 -0.03 -0.04 0.06 -0.04 1.79 1.74 2rpqA19 LYS 21 HG2 -0.04 0.15 0.21 -0.04 1.46 1.74 2rpqA19 LYS 21 HG3 -0.07 -0.05 -0.26 -0.04 1.46 1.04 2rpqA19 LYS 21 HD2 -0.03 -0.03 -0.08 -0.04 1.69 1.52 2rpqA19 LYS 21 HD3 -0.03 -0.00 -0.10 -0.04 1.68 1.51 2rpqA19 LYS 21 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.84 2rpqA19 LYS 21 HE3 -0.01 0.04 -0.13 -0.04 2.99 2.85 2rpqA19 VAL 22 H -0.26 0.78 0.36 -0.55 8.24 8.58 2rpqA19 VAL 22 HA -0.33 0.19 0.94 -0.75 4.13 4.17 2rpqA19 VAL 22 HB -0.61 -0.04 -0.12 -0.04 2.12 1.32 2rpqA19 VAL 22 HG13 -1.01 0.03 0.02 -0.04 0.97 -0.04 2rpqA19 VAL 22 HG23 -1.01 -0.01 -0.24 -0.04 0.95 -0.35 2rpqA19 ALA 23 H -0.18 0.78 0.31 -0.55 8.40 8.76 2rpqA19 ALA 23 HA -0.05 0.20 1.03 -0.75 4.34 4.76 2rpqA19 ALA 23 HB3 -0.04 0.01 -0.02 -0.04 1.41 1.31 2rpqA19 GLY 24 H 0.07 0.56 0.20 -0.55 8.43 8.71 2rpqA19 GLY 24 HA2 0.08 0.12 0.69 -0.51 4.01 4.39 2rpqA19 GLY 24 HA3 0.10 -0.06 0.40 -0.51 4.01 3.93 2rpqA19 GLN 25 H 0.00 0.17 0.21 -0.55 8.47 8.31 2rpqA19 GLN 25 HA -0.01 0.19 0.67 -0.75 4.36 4.46 2rpqA19 GLN 25 HB2 -0.09 -0.03 0.08 -0.04 2.15 2.07 2rpqA19 GLN 25 HB3 -0.07 0.04 0.16 -0.04 2.02 2.10 2rpqA19 GLN 25 HG2 -0.04 0.11 0.15 -0.04 2.40 2.58 2rpqA19 GLN 25 HG3 -0.27 -0.05 0.12 -0.04 2.39 2.15 2rpqA19 GLN 25 HE21 -0.14 -0.02 0.06 -0.04 6.97 6.84 2rpqA19 GLN 25 HE22 0.07 -0.00 0.04 -0.04 7.69 7.75 2rpqA19 ASP 26 H 0.01 -0.04 -0.05 -0.55 8.40 7.76 2rpqA19 ASP 26 HA -0.01 0.24 0.67 -0.75 4.63 4.78 2rpqA19 ASP 26 HB2 -0.02 0.09 0.12 -0.04 2.71 2.87 2rpqA19 ASP 26 HB3 -0.03 0.01 -0.01 -0.04 2.70 2.63 2rpqA19 GLY 27 H 0.01 0.16 -0.41 -0.55 8.43 7.65 2rpqA19 GLY 27 HA2 0.02 0.07 0.20 -0.51 4.01 3.79 2rpqA19 GLY 27 HA3 0.01 0.15 0.46 -0.51 4.01 4.12 2rpqA19 SER 28 H 0.05 -0.10 -0.34 -0.55 8.46 7.53 2rpqA19 SER 28 HA 0.07 0.17 0.59 -0.75 4.49 4.57 2rpqA19 SER 28 HB2 0.10 -0.16 0.05 -0.04 3.95 3.90 2rpqA19 SER 28 HB3 0.06 0.10 -0.05 -0.04 3.93 4.00 2rpqA19 VAL 29 H 0.12 0.29 0.24 -0.55 8.24 8.35 2rpqA19 VAL 29 HA 0.02 0.36 1.08 -0.75 4.13 4.84 2rpqA19 VAL 29 HB 0.03 0.01 0.04 -0.04 2.12 2.16 2rpqA19 VAL 29 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.70 2rpqA19 VAL 29 HG23 0.01 0.01 -0.30 -0.04 0.95 0.63 2rpqA19 VAL 30 H -0.18 0.54 0.35 -0.55 8.24 8.40 2rpqA19 VAL 30 HA 0.05 0.15 0.58 -0.75 4.13 4.16 2rpqA19 VAL 30 HB -0.08 -0.05 0.08 -0.04 2.12 2.02 2rpqA19 VAL 30 HG13 0.10 -0.00 -0.25 -0.04 0.97 0.77 2rpqA19 VAL 30 HG23 0.20 0.03 -0.02 -0.04 0.95 1.12 2rpqA19 GLN 31 H 0.04 0.26 0.14 -0.55 8.47 8.37 2rpqA19 GLN 31 HA 0.01 0.26 0.92 -0.75 4.36 4.79 2rpqA19 GLN 31 HB2 0.01 0.03 -0.04 -0.04 2.15 2.12 2rpqA19 GLN 31 HB3 0.00 -0.04 0.01 -0.04 2.02 1.94 2rpqA19 GLN 31 HG2 0.01 0.00 -0.06 -0.04 2.40 2.31 2rpqA19 GLN 31 HG3 0.03 -0.02 -0.05 -0.04 2.39 2.30 2rpqA19 GLN 31 HE21 0.03 -0.05 -0.68 -0.04 6.97 6.23 2rpqA19 GLN 31 HE22 0.02 -0.01 -0.31 -0.04 7.69 7.35 2rpqA19 PHE 32 H 0.16 0.76 0.35 -0.55 8.34 9.05 2rpqA19 PHE 32 HA -0.02 0.14 0.74 -0.75 4.62 4.72 2rpqA19 PHE 32 HB2 -0.03 0.00 -0.36 -0.04 3.15 2.72 2rpqA19 PHE 32 HB3 -0.05 0.11 0.09 -0.04 3.06 3.16 2rpqA19 PHE 32 HD2 -0.02 -0.00 -0.20 -0.04 7.28 7.02 2rpqA19 PHE 32 HE2 -0.00 0.06 -0.23 -0.04 7.38 7.16 2rpqA19 PHE 32 HZ 0.00 -0.07 -0.25 -0.04 7.32 6.96 2rpqA19 LYS 33 H -0.24 0.20 0.18 -0.55 8.42 8.01 2rpqA19 LYS 33 HA -0.03 0.21 0.86 -0.75 4.32 4.61 2rpqA19 LYS 33 HB2 -0.08 -0.00 0.01 -0.04 1.87 1.75 2rpqA19 LYS 33 HB3 -0.19 -0.02 0.21 -0.04 1.79 1.75 2rpqA19 LYS 33 HG2 -0.22 0.01 -0.28 -0.04 1.46 0.94 2rpqA19 LYS 33 HG3 -0.06 0.02 -0.12 -0.04 1.46 1.26 2rpqA19 LYS 33 HD2 -0.07 0.01 -0.08 -0.04 1.69 1.51 2rpqA19 LYS 33 HD3 -0.08 0.01 -0.04 -0.04 1.68 1.53 2rpqA19 LYS 33 HE2 -0.21 -0.02 -0.01 -0.04 2.99 2.71 2rpqA19 LYS 33 HE3 -0.38 -0.03 -0.07 -0.04 2.99 2.47 2rpqA19 ILE 34 H -0.01 0.66 0.45 -0.55 8.25 8.80 2rpqA19 ILE 34 HA -0.13 0.08 0.58 -0.75 4.18 3.96 2rpqA19 ILE 34 HB 0.05 -0.02 -0.26 -0.04 1.89 1.61 2rpqA19 ILE 34 HG12 0.09 0.12 -0.28 -0.04 1.49 1.37 2rpqA19 ILE 34 HG13 0.08 -0.19 0.06 -0.04 1.21 1.13 2rpqA19 ILE 34 HG23 0.20 0.04 -0.11 -0.04 0.93 1.02 2rpqA19 ILE 34 HD13 0.22 0.03 -0.21 -0.04 0.88 0.88 2rpqA19 LYS 35 H 0.01 0.13 0.18 -0.55 8.42 8.18 2rpqA19 LYS 35 HA 0.08 0.40 0.98 -0.75 4.32 5.03 2rpqA19 LYS 35 HB2 0.06 -0.04 0.09 -0.04 1.87 1.94 2rpqA19 LYS 35 HB3 0.09 -0.05 0.14 -0.04 1.79 1.92 2rpqA19 LYS 35 HG2 0.15 -0.01 -0.05 -0.04 1.46 1.51 2rpqA19 LYS 35 HG3 0.20 0.07 -0.22 -0.04 1.46 1.46 2rpqA19 LYS 35 HD2 -0.05 0.05 -0.06 -0.04 1.69 1.59 2rpqA19 LYS 35 HD3 -0.07 -0.05 -0.01 -0.04 1.68 1.50 2rpqA19 LYS 35 HE2 0.02 -0.06 0.04 -0.04 2.99 2.95 2rpqA19 LYS 35 HE3 0.04 0.02 0.00 -0.04 2.99 3.01 2rpqA19 ARG 36 H 0.07 0.26 0.18 -0.55 8.46 8.41 2rpqA19 ARG 36 HA 0.04 0.10 -0.08 -0.75 4.34 3.65 2rpqA19 ARG 36 HB2 0.05 0.15 0.10 -0.04 1.90 2.16 2rpqA19 ARG 36 HB3 0.06 -0.03 0.08 -0.04 1.80 1.87 2rpqA19 ARG 36 HG2 0.04 -0.08 -0.08 -0.04 1.67 1.51 2rpqA19 ARG 36 HG3 0.03 0.02 -0.12 -0.04 1.67 1.55 2rpqA19 ARG 36 HD2 0.03 0.06 -0.05 -0.04 3.22 3.21 2rpqA19 ARG 36 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.16 2rpqA19 HIS 37 H 0.13 0.03 -0.15 -0.55 8.41 7.88 2rpqA19 HIS 37 HA 0.01 0.09 0.71 -0.75 4.63 4.69 2rpqA19 HIS 37 HB2 0.01 -0.01 0.04 -0.04 3.26 3.26 2rpqA19 HIS 37 HB3 0.02 -0.01 0.00 -0.04 3.20 3.16 2rpqA19 HIS 37 HD2 0.01 -0.01 -0.09 -0.04 6.97 6.83 2rpqA19 HIS 37 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 2rpqA19 THR 38 H 0.05 0.14 -0.17 -0.55 8.28 7.75 2rpqA19 THR 38 HA -0.02 0.05 0.34 -0.75 4.39 4.00 2rpqA19 THR 38 HB 0.06 0.09 0.07 -0.04 4.32 4.50 2rpqA19 THR 38 HG23 0.07 0.02 0.01 -0.04 1.22 1.28 2rpqA19 PRO 39 HA -0.05 0.21 0.61 -0.51 4.44 4.70 2rpqA19 PRO 39 HB2 -0.01 -0.23 0.09 -0.04 2.28 2.10 2rpqA19 PRO 39 HB3 -0.04 0.22 0.19 -0.04 2.02 2.34 2rpqA19 PRO 39 HG2 0.02 -0.10 0.11 -0.04 2.03 2.03 2rpqA19 PRO 39 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 2rpqA19 PRO 39 HD2 0.00 0.05 0.25 -0.04 3.68 3.94 2rpqA19 PRO 39 HD3 -0.08 0.25 0.21 -0.04 3.65 3.99 2rpqA19 LEU 40 H -0.03 0.35 0.19 -0.55 8.37 8.33 2rpqA19 LEU 40 HA -0.08 0.11 0.61 -0.75 4.35 4.23 2rpqA19 LEU 40 HB2 -0.08 -0.02 -0.01 -0.04 1.64 1.50 2rpqA19 LEU 40 HB3 -0.07 0.05 -0.03 -0.04 1.64 1.55 2rpqA19 LEU 40 HG 0.03 -0.03 -0.28 -0.04 1.64 1.33 2rpqA19 LEU 40 HD13 0.15 -0.00 -0.22 -0.04 0.93 0.81 2rpqA19 LEU 40 HD23 -0.03 0.11 -0.21 -0.04 0.89 0.72 2rpqA19 SER 41 H -0.00 0.22 -0.09 -0.55 8.46 8.04 2rpqA19 SER 41 HA 0.02 0.04 0.50 -0.75 4.49 4.30 2rpqA19 SER 41 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 2rpqA19 SER 41 HB3 -0.00 0.04 0.17 -0.04 3.93 4.09 2rpqA19 LYS 42 H 0.05 0.35 -0.46 -0.55 8.42 7.81 2rpqA19 LYS 42 HA 0.10 0.08 0.44 -0.75 4.32 4.18 2rpqA19 LYS 42 HB2 0.11 -0.00 0.05 -0.04 1.87 1.99 2rpqA19 LYS 42 HB3 0.25 0.20 0.05 -0.04 1.79 2.25 2rpqA19 LYS 42 HG2 0.17 0.03 -0.02 -0.04 1.46 1.59 2rpqA19 LYS 42 HG3 0.42 -0.00 -0.16 -0.04 1.46 1.67 2rpqA19 LYS 42 HD2 0.12 -0.06 0.07 -0.04 1.69 1.79 2rpqA19 LYS 42 HD3 0.08 0.02 0.01 -0.04 1.68 1.75 2rpqA19 LYS 42 HE2 0.05 0.03 -0.02 -0.04 2.99 3.00 2rpqA19 LYS 42 HE3 0.13 -0.02 -0.03 -0.04 2.99 3.03 2rpqA19 LEU 43 H -0.17 0.20 -0.31 -0.55 8.37 7.54 2rpqA19 LEU 43 HA -0.82 0.04 0.48 -0.75 4.35 3.29 2rpqA19 LEU 43 HB2 -2.25 -0.00 0.00 -0.04 1.64 -0.66 2rpqA19 LEU 43 HB3 -0.55 0.07 0.15 -0.04 1.64 1.27 2rpqA19 LEU 43 HG -0.52 -0.00 -0.12 -0.04 1.64 0.95 2rpqA19 LEU 43 HD13 -0.22 0.00 -0.24 -0.04 0.93 0.43 2rpqA19 LEU 43 HD23 -0.52 -0.02 -0.16 -0.04 0.89 0.15 2rpqA19 MET 44 H 0.02 0.44 -0.16 -0.55 8.47 8.22 2rpqA19 MET 44 HA 0.37 0.04 0.37 -0.75 4.52 4.55 2rpqA19 MET 44 HB2 0.18 -0.01 0.01 -0.04 2.15 2.30 2rpqA19 MET 44 HB3 0.04 0.12 0.14 -0.04 2.03 2.29 2rpqA19 MET 44 HG2 -0.01 -0.03 -0.19 -0.04 2.63 2.36 2rpqA19 MET 44 HG3 -0.17 -0.01 -0.06 -0.04 2.56 2.28 2rpqA19 MET 44 HE3 -0.63 -0.02 -0.07 -0.04 2.10 1.33 2rpqA19 LYS 45 H 0.06 0.52 -0.20 -0.55 8.42 8.26 2rpqA19 LYS 45 HA 0.06 0.02 0.43 -0.75 4.32 4.08 2rpqA19 LYS 45 HB2 0.05 0.05 0.12 -0.04 1.87 2.05 2rpqA19 LYS 45 HB3 0.08 0.09 0.11 -0.04 1.79 2.02 2rpqA19 LYS 45 HG2 0.05 -0.01 -0.04 -0.04 1.46 1.42 2rpqA19 LYS 45 HG3 0.03 -0.04 0.05 -0.04 1.46 1.47 2rpqA19 LYS 45 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.67 2rpqA19 LYS 45 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.66 2rpqA19 LYS 45 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.96 2rpqA19 LYS 45 HE3 0.06 0.02 -0.01 -0.04 2.99 3.02 2rpqA19 ALA 46 H 0.13 0.51 -0.23 -0.55 8.40 8.26 2rpqA19 ALA 46 HA 0.13 0.02 0.39 -0.75 4.34 4.12 2rpqA19 ALA 46 HB3 0.29 0.03 0.08 -0.04 1.41 1.77 2rpqA19 TYR 47 H 0.21 0.61 -0.21 -0.55 8.29 8.34 2rpqA19 TYR 47 HA 0.04 0.01 0.43 -0.75 4.56 4.30 2rpqA19 TYR 47 HB2 0.02 0.08 0.05 -0.04 3.06 3.17 2rpqA19 TYR 47 HB3 0.10 0.16 0.05 -0.04 2.98 3.25 2rpqA19 TYR 47 HD2 0.16 0.01 -0.13 -0.04 7.15 7.15 2rpqA19 TYR 47 HE2 0.10 -0.04 -0.36 -0.04 6.85 6.51 2rpqA19 CYS 48 H 0.12 0.37 -0.37 -0.55 8.50 8.08 2rpqA19 CYS 48 HA -0.08 -0.12 0.46 -0.75 4.58 4.09 2rpqA19 CYS 48 HB2 0.03 0.10 0.15 -0.04 2.97 3.21 2rpqA19 CYS 48 HB3 -0.01 0.13 0.01 -0.04 2.97 3.06 2rpqA19 GLU 49 H 0.06 0.57 -0.01 -0.55 8.60 8.67 2rpqA19 GLU 49 HA 0.02 0.04 0.42 -0.75 4.29 4.02 2rpqA19 GLU 49 HB2 0.06 0.00 0.16 -0.04 2.09 2.28 2rpqA19 GLU 49 HB3 0.04 -0.02 -0.00 -0.04 1.99 1.97 2rpqA19 GLU 49 HG2 0.03 -0.02 0.02 -0.04 2.34 2.32 2rpqA19 GLU 49 HG3 0.04 0.12 0.03 -0.04 2.34 2.49 2rpqA19 ARG 50 H 0.07 0.64 0.01 -0.55 8.46 8.63 2rpqA19 ARG 50 HA 0.04 0.09 0.67 -0.75 4.34 4.38 2rpqA19 ARG 50 HB2 0.11 0.10 0.14 -0.04 1.90 2.21 2rpqA19 ARG 50 HB3 0.07 -0.02 0.00 -0.04 1.80 1.81 2rpqA19 ARG 50 HG2 0.05 0.01 0.01 -0.04 1.67 1.69 2rpqA19 ARG 50 HG3 0.08 -0.01 0.04 -0.04 1.67 1.73 2rpqA19 ARG 50 HD2 0.07 -0.02 0.02 -0.04 3.22 3.25 2rpqA19 ARG 50 HD3 0.05 0.01 0.03 -0.04 3.22 3.27 2rpqA19 GLN 51 H 0.02 0.45 -0.09 -0.55 8.47 8.31 2rpqA19 GLN 51 HA 0.00 0.15 0.58 -0.75 4.36 4.34 2rpqA19 GLN 51 HB2 0.09 0.03 0.11 -0.04 2.15 2.35 2rpqA19 GLN 51 HB3 -0.20 -0.10 0.02 -0.04 2.02 1.71 2rpqA19 GLN 51 HG2 0.09 0.04 -0.07 -0.04 2.40 2.41 2rpqA19 GLN 51 HG3 0.23 0.01 -0.15 -0.04 2.39 2.44 2rpqA19 GLN 51 HE21 -0.04 0.07 0.22 -0.04 6.97 7.18 2rpqA19 GLN 51 HE22 0.00 -0.03 0.05 -0.04 7.69 7.68 2rpqA19 GLY 52 H -0.03 0.27 -0.32 -0.55 8.43 7.80 2rpqA19 GLY 52 HA2 -0.03 0.10 0.27 -0.51 4.01 3.83 2rpqA19 GLY 52 HA3 -0.04 0.02 0.27 -0.51 4.01 3.75 2rpqA19 LEU 53 H -0.15 0.10 -0.21 -0.55 8.37 7.56 2rpqA19 LEU 53 HA -0.09 0.09 0.39 -0.75 4.35 3.99 2rpqA19 LEU 53 HB2 -0.24 -0.04 -0.21 -0.04 1.64 1.10 2rpqA19 LEU 53 HB3 -0.15 -0.05 -0.03 -0.04 1.64 1.37 2rpqA19 LEU 53 HG -0.40 0.08 -0.29 -0.04 1.64 1.00 2rpqA19 LEU 53 HD13 -0.78 -0.03 -0.18 -0.04 0.93 -0.10 2rpqA19 LEU 53 HD23 -0.14 0.00 -0.14 -0.04 0.89 0.57 2rpqA19 SER 54 H -0.06 0.16 0.13 -0.55 8.46 8.14 2rpqA19 SER 54 HA -0.03 0.19 0.90 -0.75 4.49 4.79 2rpqA19 SER 54 HB2 -0.03 0.00 0.14 -0.04 3.95 4.02 2rpqA19 SER 54 HB3 -0.02 -0.09 0.01 -0.04 3.93 3.78 2rpqA19 MET 55 H -0.02 0.25 0.09 -0.55 8.47 8.24 2rpqA19 MET 55 HA -0.05 0.11 0.18 -0.75 4.52 4.01 2rpqA19 MET 55 HB2 -0.05 0.02 0.05 -0.04 2.15 2.13 2rpqA19 MET 55 HB3 -0.01 0.05 0.03 -0.04 2.03 2.06 2rpqA19 MET 55 HG2 -0.02 -0.03 0.07 -0.04 2.63 2.61 2rpqA19 MET 55 HG3 -0.03 0.03 -0.14 -0.04 2.56 2.38 2rpqA19 MET 55 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.04 2rpqA19 ARG 56 H -0.03 0.06 -0.26 -0.55 8.46 7.68 2rpqA19 ARG 56 HA -0.04 0.17 0.57 -0.75 4.34 4.29 2rpqA19 ARG 56 HB2 -0.02 0.01 0.12 -0.04 1.90 1.97 2rpqA19 ARG 56 HB3 -0.02 -0.01 0.04 -0.04 1.80 1.76 2rpqA19 ARG 56 HG2 -0.02 -0.11 -0.03 -0.04 1.67 1.47 2rpqA19 ARG 56 HG3 -0.02 0.06 -0.17 -0.04 1.67 1.50 2rpqA19 ARG 56 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.17 2rpqA19 ARG 56 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.16 2rpqA19 GLN 57 H -0.03 0.35 -0.32 -0.55 8.47 7.93 2rpqA19 GLN 57 HA -0.01 0.40 0.91 -0.75 4.36 4.91 2rpqA19 GLN 57 HB2 -0.03 0.05 0.13 -0.04 2.15 2.26 2rpqA19 GLN 57 HB3 -0.02 -0.04 0.14 -0.04 2.02 2.06 2rpqA19 GLN 57 HG2 -0.01 0.08 0.05 -0.04 2.40 2.47 2rpqA19 GLN 57 HG3 -0.02 -0.12 -0.24 -0.04 2.39 1.97 2rpqA19 GLN 57 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2rpqA19 GLN 57 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.65 2rpqA19 ILE 58 H -0.05 0.22 -0.09 -0.55 8.25 7.78 2rpqA19 ILE 58 HA 0.03 0.16 0.99 -0.75 4.18 4.61 2rpqA19 ILE 58 HB 0.15 -0.00 -0.06 -0.04 1.89 1.94 2rpqA19 ILE 58 HG12 -0.04 0.09 -0.04 -0.04 1.49 1.45 2rpqA19 ILE 58 HG13 -0.15 0.04 -0.08 -0.04 1.21 0.98 2rpqA19 ILE 58 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 2rpqA19 ILE 58 HD13 0.20 -0.01 -0.20 -0.04 0.88 0.82 2rpqA19 ARG 59 H 0.08 0.71 0.35 -0.55 8.46 9.05 2rpqA19 ARG 59 HA -0.29 0.08 0.57 -0.75 4.34 3.95 2rpqA19 ARG 59 HB2 0.06 0.02 -0.04 -0.04 1.90 1.90 2rpqA19 ARG 59 HB3 0.01 0.01 0.06 -0.04 1.80 1.83 2rpqA19 ARG 59 HG2 -0.03 0.03 -0.39 -0.04 1.67 1.24 2rpqA19 ARG 59 HG3 -0.01 -0.02 -0.10 -0.04 1.67 1.50 2rpqA19 ARG 59 HD2 -0.05 -0.05 -0.00 -0.04 3.22 3.08 2rpqA19 ARG 59 HD3 -0.08 -0.05 0.10 -0.04 3.22 3.15 2rpqA19 PHE 60 H -0.01 0.18 0.18 -0.55 8.34 8.14 2rpqA19 PHE 60 HA 0.07 0.27 1.01 -0.75 4.62 5.22 2rpqA19 PHE 60 HB2 0.01 -0.04 0.00 -0.04 3.15 3.09 2rpqA19 PHE 60 HB3 0.03 0.05 -0.01 -0.04 3.06 3.08 2rpqA19 PHE 60 HD2 0.02 0.05 -0.28 -0.04 7.28 7.03 2rpqA19 PHE 60 HE2 0.08 -0.03 -0.21 -0.04 7.38 7.18 2rpqA19 PHE 60 HZ 0.14 0.02 -0.16 -0.04 7.32 7.27 2rpqA19 ARG 61 H 0.20 0.84 0.40 -0.55 8.46 9.35 2rpqA19 ARG 61 HA 0.14 0.17 0.73 -0.75 4.34 4.62 2rpqA19 ARG 61 HB2 0.07 -0.01 -0.27 -0.04 1.90 1.65 2rpqA19 ARG 61 HB3 0.08 0.05 -0.28 -0.04 1.80 1.61 2rpqA19 ARG 61 HG2 0.15 0.06 -0.23 -0.04 1.67 1.61 2rpqA19 ARG 61 HG3 0.08 -0.12 -0.20 -0.04 1.67 1.38 2rpqA19 ARG 61 HD2 0.01 0.03 -0.19 -0.04 3.22 3.02 2rpqA19 ARG 61 HD3 0.04 0.02 -0.22 -0.04 3.22 3.02 2rpqA19 PHE 62 H 0.19 0.92 0.22 -0.55 8.34 9.11 2rpqA19 PHE 62 HA -0.01 0.08 0.96 -0.75 4.62 4.90 2rpqA19 PHE 62 HB2 -0.00 -0.06 -0.09 -0.04 3.15 2.96 2rpqA19 PHE 62 HB3 0.00 0.07 0.12 -0.04 3.06 3.21 2rpqA19 PHE 62 HD2 -0.02 -0.01 0.04 -0.04 7.28 7.25 2rpqA19 PHE 62 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.30 2rpqA19 PHE 62 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 2rpqA19 ASP 63 H -0.30 0.20 0.13 -0.55 8.40 7.88 2rpqA19 ASP 63 HA -0.16 0.03 0.33 -0.75 4.63 4.09 2rpqA19 ASP 63 HB2 -0.42 0.00 0.06 -0.04 2.71 2.31 2rpqA19 ASP 63 HB3 -0.17 0.12 0.02 -0.04 2.70 2.63 2rpqA19 GLY 64 H -0.02 0.03 -0.27 -0.55 8.43 7.62 2rpqA19 GLY 64 HA2 -0.01 -0.02 0.20 -0.51 4.01 3.67 2rpqA19 GLY 64 HA3 -0.01 0.13 0.52 -0.51 4.01 4.14 2rpqA19 GLN 65 H 0.05 0.42 -0.44 -0.55 8.47 7.95 2rpqA19 GLN 65 HA 0.02 0.20 0.87 -0.75 4.36 4.70 2rpqA19 GLN 65 HB2 0.10 0.07 0.09 -0.04 2.15 2.37 2rpqA19 GLN 65 HB3 0.05 0.04 0.03 -0.04 2.02 2.10 2rpqA19 GLN 65 HG2 0.02 0.00 -0.07 -0.04 2.40 2.32 2rpqA19 GLN 65 HG3 0.03 0.09 -0.11 -0.04 2.39 2.36 2rpqA19 GLN 65 HE21 0.05 0.05 0.01 -0.04 6.97 7.04 2rpqA19 GLN 65 HE22 0.05 -0.03 0.01 -0.04 7.69 7.67 2rpqA19 PRO 66 HA 0.06 0.14 0.70 -0.51 4.44 4.83 2rpqA19 PRO 66 HB2 0.02 0.03 0.02 -0.04 2.28 2.30 2rpqA19 PRO 66 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 2rpqA19 PRO 66 HG2 0.01 -0.00 0.09 -0.04 2.03 2.08 2rpqA19 PRO 66 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 2rpqA19 PRO 66 HD2 0.02 0.09 0.25 -0.04 3.68 4.00 2rpqA19 PRO 66 HD3 0.00 0.20 0.20 -0.04 3.65 4.01 2rpqA19 ILE 67 H 0.08 0.44 0.26 -0.55 8.25 8.48 2rpqA19 ILE 67 HA 0.02 0.15 0.83 -0.75 4.18 4.42 2rpqA19 ILE 67 HB 0.00 -0.04 0.00 -0.04 1.89 1.81 2rpqA19 ILE 67 HG12 0.15 0.05 -0.30 -0.04 1.49 1.35 2rpqA19 ILE 67 HG13 0.15 -0.04 -0.18 -0.04 1.21 1.11 2rpqA19 ILE 67 HG23 0.01 0.03 -0.16 -0.04 0.93 0.77 2rpqA19 ILE 67 HD13 0.07 -0.01 -0.20 -0.04 0.88 0.70 2rpqA19 ASN 68 H -0.00 0.13 0.16 -0.55 8.53 8.27 2rpqA19 ASN 68 HA -0.01 0.24 0.84 -0.75 4.76 5.09 2rpqA19 ASN 68 HB2 -0.01 -0.03 0.04 -0.04 2.88 2.85 2rpqA19 ASN 68 HB3 -0.01 -0.06 0.12 -0.04 2.79 2.79 2rpqA19 ASN 68 HD21 -0.00 -0.06 -0.02 -0.04 7.03 6.90 2rpqA19 ASN 68 HD22 0.00 0.12 -0.14 -0.04 7.74 7.69 2rpqA19 GLU 69 H -0.02 0.24 0.18 -0.55 8.60 8.45 2rpqA19 GLU 69 HA -0.01 0.05 0.54 -0.75 4.29 4.11 2rpqA19 GLU 69 HB2 -0.02 0.02 0.12 -0.04 2.09 2.17 2rpqA19 GLU 69 HB3 -0.02 0.02 0.12 -0.04 1.99 2.07 2rpqA19 GLU 69 HG2 -0.04 -0.04 0.06 -0.04 2.34 2.29 2rpqA19 GLU 69 HG3 -0.05 -0.00 0.03 -0.04 2.34 2.27 2rpqA19 THR 70 H -0.02 -0.01 -0.22 -0.55 8.28 7.49 2rpqA19 THR 70 HA -0.02 0.16 0.69 -0.75 4.39 4.46 2rpqA19 THR 70 HB -0.01 -0.01 -0.02 -0.04 4.32 4.24 2rpqA19 THR 70 HG23 -0.01 0.01 0.07 -0.04 1.22 1.25 2rpqA19 ASP 71 H -0.02 0.28 -0.35 -0.55 8.40 7.76 2rpqA19 ASP 71 HA -0.03 0.15 0.64 -0.75 4.63 4.63 2rpqA19 ASP 71 HB2 -0.03 0.13 0.16 -0.04 2.71 2.93 2rpqA19 ASP 71 HB3 -0.05 -0.04 0.15 -0.04 2.70 2.71 2rpqA19 THR 72 H -0.07 0.18 0.20 -0.55 8.28 8.04 2rpqA19 THR 72 HA -0.07 0.17 0.84 -0.75 4.39 4.58 2rpqA19 THR 72 HB -0.08 0.16 0.06 -0.04 4.32 4.41 2rpqA19 THR 72 HG23 -0.12 0.06 -0.25 -0.04 1.22 0.87 2rpqA19 PRO 73 HA -0.09 0.01 0.54 -0.51 4.44 4.38 2rpqA19 PRO 73 HB2 -0.00 0.19 -0.01 -0.04 2.28 2.42 2rpqA19 PRO 73 HB3 -0.02 0.01 -0.03 -0.04 2.02 1.94 2rpqA19 PRO 73 HG2 0.02 0.16 -0.10 -0.04 2.03 2.06 2rpqA19 PRO 73 HG3 -0.03 -0.07 -0.08 -0.04 2.03 1.82 2rpqA19 PRO 73 HD2 -0.04 0.32 0.08 -0.04 3.68 4.00 2rpqA19 PRO 73 HD3 -0.05 0.00 0.14 -0.04 3.65 3.70 2rpqA19 ALA 74 H -0.02 0.28 -0.09 -0.55 8.40 8.02 2rpqA19 ALA 74 HA 0.01 0.12 0.52 -0.75 4.34 4.24 2rpqA19 ALA 74 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 2rpqA19 GLN 75 H -0.03 0.04 -0.17 -0.55 8.47 7.77 2rpqA19 GLN 75 HA -0.01 0.12 0.44 -0.75 4.36 4.15 2rpqA19 GLN 75 HB2 -0.04 -0.11 0.19 -0.04 2.15 2.14 2rpqA19 GLN 75 HB3 -0.03 0.04 0.01 -0.04 2.02 2.00 2rpqA19 GLN 75 HG2 -0.00 0.05 0.03 -0.04 2.40 2.44 2rpqA19 GLN 75 HG3 -0.00 -0.03 0.02 -0.04 2.39 2.33 2rpqA19 GLN 75 HE21 -0.04 -0.08 0.02 -0.04 6.97 6.83 2rpqA19 GLN 75 HE22 -0.02 0.27 0.10 -0.04 7.69 8.00 2rpqA19 LEU 76 H -0.09 0.43 -0.06 -0.55 8.37 8.10 2rpqA19 LEU 76 HA -0.09 0.14 0.54 -0.75 4.35 4.19 2rpqA19 LEU 76 HB2 -0.21 -0.09 0.07 -0.04 1.64 1.37 2rpqA19 LEU 76 HB3 -0.30 -0.02 0.01 -0.04 1.64 1.29 2rpqA19 LEU 76 HG -0.92 0.04 0.02 -0.04 1.64 0.74 2rpqA19 LEU 76 HD13 -0.12 0.01 0.00 -0.04 0.93 0.78 2rpqA19 LEU 76 HD23 -0.85 -0.03 -0.08 -0.04 0.89 -0.11 2rpqA19 GLU 77 H -0.05 0.08 -0.68 -0.55 8.60 7.41 2rpqA19 GLU 77 HA -0.01 0.12 0.32 -0.75 4.29 3.97 2rpqA19 GLU 77 HB2 0.03 0.07 -0.08 -0.04 2.09 2.06 2rpqA19 GLU 77 HB3 0.02 -0.06 0.15 -0.04 1.99 2.06 2rpqA19 GLU 77 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 2rpqA19 GLU 77 HG3 0.00 0.10 -0.19 -0.04 2.34 2.21 2rpqA19 MET 78 H -0.07 0.25 0.01 -0.55 8.47 8.11 2rpqA19 MET 78 HA 0.03 -0.00 0.42 -0.75 4.52 4.22 2rpqA19 MET 78 HB2 -0.04 -0.00 0.05 -0.04 2.15 2.12 2rpqA19 MET 78 HB3 -0.01 0.04 0.00 -0.04 2.03 2.02 2rpqA19 MET 78 HG2 -0.21 0.00 -0.05 -0.04 2.63 2.33 2rpqA19 MET 78 HG3 -0.22 -0.02 -0.04 -0.04 2.56 2.24 2rpqA19 MET 78 HE3 -0.21 -0.01 -0.20 -0.04 2.10 1.64 2rpqA19 GLU 79 H 0.06 0.02 0.13 -0.55 8.60 8.27 2rpqA19 GLU 79 HA 0.03 0.21 0.70 -0.75 4.29 4.48 2rpqA19 GLU 79 HB2 0.05 0.01 -0.06 -0.04 2.09 2.04 2rpqA19 GLU 79 HB3 0.03 -0.10 0.09 -0.04 1.99 1.98 2rpqA19 GLU 79 HG2 0.06 0.11 -0.06 -0.04 2.34 2.41 2rpqA19 GLU 79 HG3 0.04 0.01 0.02 -0.04 2.34 2.36 2rpqA19 ASP 80 H 0.03 0.18 0.14 -0.55 8.40 8.21 2rpqA19 ASP 80 HA 0.04 -0.01 0.60 -0.75 4.63 4.49 2rpqA19 ASP 80 HB2 0.03 0.02 0.14 -0.04 2.71 2.86 2rpqA19 ASP 80 HB3 0.03 0.05 0.17 -0.04 2.70 2.91 2rpqA19 GLU 81 H 0.03 0.01 -0.43 -0.55 8.60 7.66 2rpqA19 GLU 81 HA 0.02 0.21 0.32 -0.75 4.29 4.08 2rpqA19 GLU 81 HB2 0.02 -0.05 0.14 -0.04 2.09 2.15 2rpqA19 GLU 81 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 2rpqA19 GLU 81 HG2 0.02 0.05 0.07 -0.04 2.34 2.44 2rpqA19 GLU 81 HG3 0.02 -0.06 -0.27 -0.04 2.34 1.99 2rpqA19 ASP 82 H 0.03 0.59 0.24 -0.55 8.40 8.72 2rpqA19 ASP 82 HA 0.06 0.20 0.95 -0.75 4.63 5.09 2rpqA19 ASP 82 HB2 0.05 0.08 0.19 -0.04 2.71 2.99 2rpqA19 ASP 82 HB3 0.10 0.02 0.02 -0.04 2.70 2.79 2rpqA19 THR 83 H 0.12 0.20 0.18 -0.55 8.28 8.23 2rpqA19 THR 83 HA -0.02 0.20 0.90 -0.75 4.39 4.72 2rpqA19 THR 83 HB -0.05 -0.04 0.12 -0.04 4.32 4.32 2rpqA19 THR 83 HG23 -0.05 -0.01 -0.16 -0.04 1.22 0.96 2rpqA19 ILE 84 H -0.07 0.76 0.37 -0.55 8.25 8.76 2rpqA19 ILE 84 HA 0.15 0.12 0.94 -0.75 4.18 4.64 2rpqA19 ILE 84 HB -0.34 -0.07 0.15 -0.04 1.89 1.59 2rpqA19 ILE 84 HG12 -0.10 0.12 -0.11 -0.04 1.49 1.36 2rpqA19 ILE 84 HG13 -0.22 -0.05 -0.13 -0.04 1.21 0.76 2rpqA19 ILE 84 HG23 -0.23 0.02 -0.07 -0.04 0.93 0.60 2rpqA19 ILE 84 HD13 0.03 0.01 -0.19 -0.04 0.88 0.69 2rpqA19 ASP 85 H 0.03 0.64 0.42 -0.55 8.40 8.95 2rpqA19 ASP 85 HA -0.02 0.30 0.97 -0.75 4.63 5.12 2rpqA19 ASP 85 HB2 0.05 -0.02 0.09 -0.04 2.71 2.79 2rpqA19 ASP 85 HB3 0.06 0.06 0.01 -0.04 2.70 2.79 2rpqA19 VAL 86 H 0.06 0.49 0.32 -0.55 8.24 8.56 2rpqA19 VAL 86 HA 0.36 0.21 0.95 -0.75 4.13 4.89 2rpqA19 VAL 86 HB 0.16 -0.17 0.05 -0.04 2.12 2.11 2rpqA19 VAL 86 HG13 0.34 0.00 -0.15 -0.04 0.97 1.13 2rpqA19 VAL 86 HG23 0.10 0.04 -0.34 -0.04 0.95 0.71 2rpqA19 PHE 87 H 0.31 0.85 0.38 -0.55 8.34 9.33 2rpqA19 PHE 87 HA 0.06 0.08 0.68 -0.75 4.62 4.68 2rpqA19 PHE 87 HB2 0.06 -0.03 -0.11 -0.04 3.15 3.03 2rpqA19 PHE 87 HB3 0.05 0.00 -0.06 -0.04 3.06 3.01 2rpqA19 PHE 87 HD2 0.03 0.07 -0.08 -0.04 7.28 7.26 2rpqA19 PHE 87 HE2 0.01 0.01 0.02 -0.04 7.38 7.39 2rpqA19 PHE 87 HZ 0.01 -0.01 0.02 -0.04 7.32 7.30 2rpqA19 GLN 88 H -0.48 0.13 0.14 -0.55 8.47 7.71 2rpqA19 GLN 88 HA 0.02 0.19 0.82 -0.75 4.36 4.63 2rpqA19 GLN 88 HB2 -0.17 -0.03 0.15 -0.04 2.15 2.05 2rpqA19 GLN 88 HB3 -0.05 0.10 0.08 -0.04 2.02 2.10 2rpqA19 GLN 88 HG2 -0.03 0.06 -0.00 -0.04 2.40 2.38 2rpqA19 GLN 88 HG3 -0.11 -0.13 -0.03 -0.04 2.39 2.09 2rpqA19 GLN 88 HE21 -0.08 -0.16 -0.01 -0.04 6.97 6.69 2rpqA19 GLN 88 HE22 -0.07 0.05 -0.03 -0.04 7.69 7.61 2rpqA19 GLN 89 H 0.03 0.74 0.23 -0.55 8.47 8.92 2rpqA19 GLN 89 HA 0.10 0.11 0.86 -0.75 4.36 4.68 2rpqA19 GLN 89 HB2 0.10 -0.02 -0.39 -0.04 2.15 1.80 2rpqA19 GLN 89 HB3 0.03 0.02 -0.35 -0.04 2.02 1.68 2rpqA19 GLN 89 HG2 0.04 -0.05 -0.15 -0.04 2.40 2.20 2rpqA19 GLN 89 HG3 0.04 0.08 -0.02 -0.04 2.39 2.45 2rpqA19 GLN 89 HE21 0.14 -0.04 -0.24 -0.04 6.97 6.79 2rpqA19 GLN 89 HE22 0.19 -0.02 -0.18 -0.04 7.69 7.64 2rpqA19 GLN 90 H 0.04 0.19 0.15 -0.55 8.47 8.31 2rpqA19 GLN 90 HA 0.01 0.15 0.91 -0.75 4.36 4.67 2rpqA19 GLN 90 HB2 0.02 -0.01 -0.02 -0.04 2.15 2.10 2rpqA19 GLN 90 HB3 0.02 0.00 0.07 -0.04 2.02 2.07 2rpqA19 GLN 90 HG2 0.01 0.22 -0.02 -0.04 2.40 2.56 2rpqA19 GLN 90 HG3 0.00 -0.06 0.10 -0.04 2.39 2.40 2rpqA19 GLN 90 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 2rpqA19 GLN 90 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 2rpqA19 THR 91 H 0.00 0.13 0.14 -0.55 8.28 8.01 2rpqA19 THR 91 HA -0.00 0.06 0.55 -0.75 4.39 4.24 2rpqA19 THR 91 HB -0.01 0.09 0.15 -0.04 4.32 4.52 2rpqA19 THR 91 HG23 -0.00 0.01 0.01 -0.04 1.22 1.20 2rpqA19 GLY 92 H -0.00 0.13 0.17 -0.55 8.43 8.19 2rpqA19 GLY 92 HA2 0.00 0.19 0.76 -0.51 4.01 4.45 2rpqA19 GLY 92 HA3 -0.00 0.02 0.33 -0.51 4.01 3.86 2rpqA19 GLY 93 H -0.00 0.01 -0.17 -0.55 8.43 7.72 2rpqA19 GLY 93 HA2 -0.00 0.12 0.10 -0.51 4.01 3.72 2rpqA19 GLY 93 HA3 -0.00 0.13 0.25 -0.51 4.01 3.88