============================================================================= 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 66.066 25.614 45.886 -99.200 -91.000 PHE 32 1.000 69.370 26.807 33.102 -99.200 -91.000 HIS 37 0.900 59.221 14.601 42.052 -99.200 -91.000 TYR 47 0.840 70.925 27.717 27.383 -99.200 -91.000 PHE 60 1.000 69.113 21.954 27.270 -99.200 -91.000 PHE 62 1.000 73.332 14.090 33.204 -99.200 -91.000 PHE 87 1.000 76.708 19.386 18.339 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rpqA13 MET 1 HA -0.00 -0.00 0.21 -0.75 4.52 3.97 2rpqA13 MET 1 HB2 -0.00 -0.13 0.15 -0.04 2.15 2.12 2rpqA13 MET 1 HB3 -0.00 0.01 0.06 -0.04 2.03 2.06 2rpqA13 MET 1 HG2 -0.00 0.01 0.05 -0.04 2.63 2.65 2rpqA13 MET 1 HG3 -0.00 -0.01 0.04 -0.04 2.56 2.55 2rpqA13 MET 1 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.08 2rpqA13 ALA 2 H -0.00 0.07 0.08 -0.55 8.40 8.01 2rpqA13 ALA 2 HA -0.00 0.10 0.56 -0.75 4.34 4.25 2rpqA13 ALA 2 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 2rpqA13 ASP 3 H -0.00 0.05 -0.11 -0.55 8.40 7.79 2rpqA13 ASP 3 HA -0.00 0.03 0.45 -0.75 4.63 4.35 2rpqA13 ASP 3 HB2 -0.00 0.00 0.00 -0.04 2.71 2.67 2rpqA13 ASP 3 HB3 -0.00 -0.06 0.08 -0.04 2.70 2.67 2rpqA13 GLU 4 H -0.00 0.35 -0.20 -0.55 8.60 8.19 2rpqA13 GLU 4 HA -0.00 0.04 0.41 -0.75 4.29 3.99 2rpqA13 GLU 4 HB2 -0.00 0.05 -0.15 -0.04 2.09 1.94 2rpqA13 GLU 4 HB3 -0.00 -0.03 -0.09 -0.04 1.99 1.82 2rpqA13 GLU 4 HG2 -0.00 -0.07 -0.04 -0.04 2.34 2.19 2rpqA13 GLU 4 HG3 -0.00 0.20 -0.12 -0.04 2.34 2.38 2rpqA13 LYS 5 H -0.00 0.02 0.07 -0.55 8.42 7.95 2rpqA13 LYS 5 HA -0.00 0.22 0.45 -0.75 4.32 4.23 2rpqA13 LYS 5 HB2 -0.00 0.05 0.11 -0.04 1.87 1.99 2rpqA13 LYS 5 HB3 -0.00 -0.04 0.10 -0.04 1.79 1.81 2rpqA13 LYS 5 HG2 -0.00 -0.07 0.05 -0.04 1.46 1.40 2rpqA13 LYS 5 HG3 -0.00 0.01 -0.20 -0.04 1.46 1.23 2rpqA13 LYS 5 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 2rpqA13 LYS 5 HD3 0.00 -0.07 -0.02 -0.04 1.68 1.55 2rpqA13 LYS 5 HE2 -0.00 0.06 -0.06 -0.04 2.99 2.96 2rpqA13 LYS 5 HE3 -0.00 0.06 0.02 -0.04 2.99 3.02 2rpqA13 PRO 6 HA -0.00 0.10 0.68 -0.51 4.44 4.72 2rpqA13 PRO 6 HB2 -0.00 0.00 0.01 -0.04 2.28 2.25 2rpqA13 PRO 6 HB3 -0.00 0.05 0.13 -0.04 2.02 2.16 2rpqA13 PRO 6 HG2 -0.00 -0.02 0.10 -0.04 2.03 2.06 2rpqA13 PRO 6 HG3 -0.00 0.00 0.09 -0.04 2.03 2.08 2rpqA13 PRO 6 HD2 -0.00 0.03 0.26 -0.04 3.68 3.93 2rpqA13 PRO 6 HD3 -0.00 0.25 0.24 -0.04 3.65 4.10 2rpqA13 LYS 7 H -0.00 0.22 0.19 -0.55 8.42 8.27 2rpqA13 LYS 7 HA 0.00 0.11 0.72 -0.75 4.32 4.40 2rpqA13 LYS 7 HB2 0.00 -0.08 0.11 -0.04 1.87 1.86 2rpqA13 LYS 7 HB3 0.00 0.07 -0.15 -0.04 1.79 1.67 2rpqA13 LYS 7 HG2 0.00 0.01 0.00 -0.04 1.46 1.43 2rpqA13 LYS 7 HG3 0.00 0.12 -0.12 -0.04 1.46 1.42 2rpqA13 LYS 7 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2rpqA13 LYS 7 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 2rpqA13 LYS 7 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 2rpqA13 LYS 7 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 2rpqA13 GLU 8 H 0.00 0.10 0.13 -0.55 8.60 8.29 2rpqA13 GLU 8 HA 0.00 0.04 0.46 -0.75 4.29 4.04 2rpqA13 GLU 8 HB2 0.00 0.03 0.12 -0.04 2.09 2.20 2rpqA13 GLU 8 HB3 0.00 -0.08 0.07 -0.04 1.99 1.93 2rpqA13 GLU 8 HG2 -0.00 0.02 0.06 -0.04 2.34 2.38 2rpqA13 GLU 8 HG3 0.00 0.02 0.07 -0.04 2.34 2.39 2rpqA13 GLY 9 H -0.00 0.10 0.18 -0.55 8.43 8.16 2rpqA13 GLY 9 HA2 0.00 0.16 0.27 -0.51 4.01 3.93 2rpqA13 GLY 9 HA3 -0.00 -0.01 0.34 -0.51 4.01 3.82 2rpqA13 VAL 10 H 0.00 -0.03 -0.40 -0.55 8.24 7.26 2rpqA13 VAL 10 HA -0.00 0.01 0.40 -0.75 4.13 3.78 2rpqA13 VAL 10 HB -0.00 -0.05 0.04 -0.04 2.12 2.07 2rpqA13 VAL 10 HG13 0.00 0.00 -0.11 -0.04 0.97 0.83 2rpqA13 VAL 10 HG23 -0.00 0.01 -0.09 -0.04 0.95 0.83 2rpqA13 LYS 11 H -0.00 0.17 0.19 -0.55 8.42 8.22 2rpqA13 LYS 11 HA 0.00 0.13 0.90 -0.75 4.32 4.60 2rpqA13 LYS 11 HB2 -0.01 0.01 0.13 -0.04 1.87 1.95 2rpqA13 LYS 11 HB3 -0.01 -0.07 0.02 -0.04 1.79 1.70 2rpqA13 LYS 11 HG2 0.00 0.05 -0.06 -0.04 1.46 1.41 2rpqA13 LYS 11 HG3 -0.00 0.10 -0.03 -0.04 1.46 1.48 2rpqA13 LYS 11 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.62 2rpqA13 LYS 11 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2rpqA13 LYS 11 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2rpqA13 LYS 11 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2rpqA13 THR 12 H 0.01 0.16 0.14 -0.55 8.28 8.05 2rpqA13 THR 12 HA 0.01 0.21 0.78 -0.75 4.39 4.63 2rpqA13 THR 12 HB 0.01 -0.00 0.12 -0.04 4.32 4.41 2rpqA13 THR 12 HG23 0.01 0.01 -0.14 -0.04 1.22 1.06 2rpqA13 GLU 13 H 0.02 -0.03 -0.05 -0.55 8.60 8.00 2rpqA13 GLU 13 HA 0.08 0.02 0.49 -0.75 4.29 4.12 2rpqA13 GLU 13 HB2 0.03 0.03 -0.01 -0.04 2.09 2.10 2rpqA13 GLU 13 HB3 0.23 0.05 0.05 -0.04 1.99 2.28 2rpqA13 GLU 13 HG2 0.11 0.00 0.04 -0.04 2.34 2.44 2rpqA13 GLU 13 HG3 0.06 -0.08 0.06 -0.04 2.34 2.34 2rpqA13 ASN 14 H 0.16 0.06 0.15 -0.55 8.53 8.36 2rpqA13 ASN 14 HA 0.01 0.14 0.62 -0.75 4.76 4.78 2rpqA13 ASN 14 HB2 0.19 -0.02 0.10 -0.04 2.88 3.11 2rpqA13 ASN 14 HB3 0.07 -0.05 0.10 -0.04 2.79 2.87 2rpqA13 ASN 14 HD21 0.03 -0.01 0.06 -0.04 7.03 7.07 2rpqA13 ASN 14 HD22 0.03 0.04 0.02 -0.04 7.74 7.79 2rpqA13 ASN 15 H -0.03 0.16 0.13 -0.55 8.53 8.24 2rpqA13 ASN 15 HA -0.18 0.23 0.34 -0.75 4.76 4.39 2rpqA13 ASN 15 HB2 -0.05 0.02 0.16 -0.04 2.88 2.97 2rpqA13 ASN 15 HB3 -0.05 0.08 0.05 -0.04 2.79 2.83 2rpqA13 ASN 15 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.94 2rpqA13 ASN 15 HD22 -0.00 -0.02 -0.04 -0.04 7.74 7.65 2rpqA13 ASP 16 H -0.01 0.08 -0.42 -0.55 8.40 7.51 2rpqA13 ASP 16 HA 0.01 0.19 0.58 -0.75 4.63 4.66 2rpqA13 ASP 16 HB2 0.07 -0.03 0.08 -0.04 2.71 2.79 2rpqA13 ASP 16 HB3 0.05 0.01 0.02 -0.04 2.70 2.73 2rpqA13 HIS 17 H -0.13 0.07 -0.22 -0.55 8.41 7.59 2rpqA13 HIS 17 HA -0.00 0.17 0.70 -0.75 4.63 4.74 2rpqA13 HIS 17 HB2 0.01 0.10 -0.20 -0.04 3.26 3.13 2rpqA13 HIS 17 HB3 0.01 -0.11 -0.35 -0.04 3.20 2.71 2rpqA13 HIS 17 HD2 0.01 0.01 -0.32 -0.04 6.97 6.63 2rpqA13 HIS 17 HE1 0.01 -0.24 0.04 -0.04 7.75 7.52 2rpqA13 ILE 18 H 0.12 0.83 0.35 -0.55 8.25 8.99 2rpqA13 ILE 18 HA 0.05 0.09 0.61 -0.75 4.18 4.17 2rpqA13 ILE 18 HB 0.02 0.11 -0.41 -0.04 1.89 1.58 2rpqA13 ILE 18 HG12 0.01 -0.02 -0.13 -0.04 1.49 1.30 2rpqA13 ILE 18 HG13 0.03 -0.06 -0.30 -0.04 1.21 0.84 2rpqA13 ILE 18 HG23 -0.01 0.00 -0.24 -0.04 0.93 0.65 2rpqA13 ILE 18 HD13 -0.02 0.03 -0.40 -0.04 0.88 0.45 2rpqA13 ASN 19 H 0.06 0.39 0.31 -0.55 8.53 8.74 2rpqA13 ASN 19 HA 0.08 0.15 1.25 -0.75 4.76 5.49 2rpqA13 ASN 19 HB2 0.04 0.07 0.19 -0.04 2.88 3.13 2rpqA13 ASN 19 HB3 0.05 0.05 0.16 -0.04 2.79 3.01 2rpqA13 ASN 19 HD21 0.05 0.40 0.21 -0.04 7.03 7.65 2rpqA13 ASN 19 HD22 0.08 -0.07 -0.01 -0.04 7.74 7.70 2rpqA13 LEU 20 H 0.11 0.63 0.42 -0.55 8.37 8.98 2rpqA13 LEU 20 HA 0.06 0.08 0.85 -0.75 4.35 4.58 2rpqA13 LEU 20 HB2 0.06 -0.03 0.01 -0.04 1.64 1.65 2rpqA13 LEU 20 HB3 0.05 0.02 -0.24 -0.04 1.64 1.43 2rpqA13 LEU 20 HG 0.15 0.05 -0.35 -0.04 1.64 1.45 2rpqA13 LEU 20 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.70 2rpqA13 LEU 20 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.84 2rpqA13 LYS 21 H 0.03 0.72 0.34 -0.55 8.42 8.96 2rpqA13 LYS 21 HA -0.11 0.17 0.97 -0.75 4.32 4.60 2rpqA13 LYS 21 HB2 -0.15 0.03 -0.17 -0.04 1.87 1.54 2rpqA13 LYS 21 HB3 -0.08 -0.05 -0.16 -0.04 1.79 1.46 2rpqA13 LYS 21 HG2 -0.02 0.16 0.11 -0.04 1.46 1.66 2rpqA13 LYS 21 HG3 -0.06 -0.03 -0.27 -0.04 1.46 1.05 2rpqA13 LYS 21 HD2 -0.03 -0.01 -0.14 -0.04 1.69 1.46 2rpqA13 LYS 21 HD3 -0.06 -0.01 -0.15 -0.04 1.68 1.42 2rpqA13 LYS 21 HE2 -0.04 -0.03 -0.16 -0.04 2.99 2.72 2rpqA13 LYS 21 HE3 -0.01 0.06 -0.21 -0.04 2.99 2.79 2rpqA13 VAL 22 H -0.23 0.55 0.34 -0.55 8.24 8.35 2rpqA13 VAL 22 HA -0.18 0.23 0.96 -0.75 4.13 4.39 2rpqA13 VAL 22 HB -0.37 0.00 -0.15 -0.04 2.12 1.57 2rpqA13 VAL 22 HG13 -0.66 -0.02 -0.20 -0.04 0.97 0.05 2rpqA13 VAL 22 HG23 -0.69 0.01 0.08 -0.04 0.95 0.31 2rpqA13 ALA 23 H -0.09 0.75 0.36 -0.55 8.40 8.88 2rpqA13 ALA 23 HA -0.03 0.28 0.94 -0.75 4.34 4.78 2rpqA13 ALA 23 HB3 -0.03 0.00 0.01 -0.04 1.41 1.36 2rpqA13 GLY 24 H 0.03 0.56 0.16 -0.55 8.43 8.63 2rpqA13 GLY 24 HA2 0.06 0.15 0.69 -0.51 4.01 4.41 2rpqA13 GLY 24 HA3 0.06 -0.03 0.36 -0.51 4.01 3.89 2rpqA13 GLN 25 H -0.02 0.16 0.20 -0.55 8.47 8.27 2rpqA13 GLN 25 HA 0.00 0.15 0.50 -0.75 4.36 4.25 2rpqA13 GLN 25 HB2 -0.12 -0.05 0.15 -0.04 2.15 2.09 2rpqA13 GLN 25 HB3 -0.10 0.05 0.09 -0.04 2.02 2.03 2rpqA13 GLN 25 HG2 -0.14 0.06 0.15 -0.04 2.40 2.43 2rpqA13 GLN 25 HG3 -0.22 0.05 0.22 -0.04 2.39 2.41 2rpqA13 GLN 25 HE21 -0.21 0.02 0.06 -0.04 6.97 6.80 2rpqA13 GLN 25 HE22 -0.47 0.04 0.06 -0.04 7.69 7.29 2rpqA13 ASP 26 H -0.01 0.01 -0.12 -0.55 8.40 7.73 2rpqA13 ASP 26 HA -0.01 0.21 0.64 -0.75 4.63 4.71 2rpqA13 ASP 26 HB2 -0.01 0.06 0.12 -0.04 2.71 2.84 2rpqA13 ASP 26 HB3 -0.02 0.03 0.06 -0.04 2.70 2.73 2rpqA13 GLY 27 H 0.00 0.30 -0.58 -0.55 8.43 7.60 2rpqA13 GLY 27 HA2 -0.00 0.09 0.23 -0.51 4.01 3.83 2rpqA13 GLY 27 HA3 -0.00 0.13 0.50 -0.51 4.01 4.13 2rpqA13 SER 28 H 0.01 -0.08 -0.35 -0.55 8.46 7.50 2rpqA13 SER 28 HA 0.00 0.14 0.65 -0.75 4.49 4.53 2rpqA13 SER 28 HB2 0.05 -0.08 -0.02 -0.04 3.95 3.86 2rpqA13 SER 28 HB3 0.02 0.08 0.02 -0.04 3.93 4.02 2rpqA13 VAL 29 H -0.01 0.21 0.20 -0.55 8.24 8.09 2rpqA13 VAL 29 HA -0.05 0.36 1.09 -0.75 4.13 4.78 2rpqA13 VAL 29 HB -0.04 0.04 -0.23 -0.04 2.12 1.86 2rpqA13 VAL 29 HG13 -0.04 -0.01 0.03 -0.04 0.97 0.92 2rpqA13 VAL 29 HG23 -0.09 0.00 -0.22 -0.04 0.95 0.60 2rpqA13 VAL 30 H -0.20 0.51 0.32 -0.55 8.24 8.32 2rpqA13 VAL 30 HA -0.21 0.12 0.50 -0.75 4.13 3.79 2rpqA13 VAL 30 HB -0.05 0.02 0.00 -0.04 2.12 2.06 2rpqA13 VAL 30 HG13 -0.57 -0.01 -0.08 -0.04 0.97 0.26 2rpqA13 VAL 30 HG23 -0.20 0.05 0.10 -0.04 0.95 0.86 2rpqA13 GLN 31 H -0.31 0.17 0.13 -0.55 8.47 7.91 2rpqA13 GLN 31 HA -0.46 0.19 1.17 -0.75 4.36 4.50 2rpqA13 GLN 31 HB2 -0.09 0.14 0.06 -0.04 2.15 2.21 2rpqA13 GLN 31 HB3 -0.15 -0.07 -0.05 -0.04 2.02 1.71 2rpqA13 GLN 31 HG2 -0.07 0.01 -0.05 -0.04 2.40 2.25 2rpqA13 GLN 31 HG3 -0.12 -0.04 0.02 -0.04 2.39 2.21 2rpqA13 GLN 31 HE21 -0.01 0.16 -0.07 -0.04 6.97 7.01 2rpqA13 GLN 31 HE22 0.00 -0.11 -0.33 -0.04 7.69 7.21 2rpqA13 PHE 32 H 0.08 0.83 0.47 -0.55 8.34 9.17 2rpqA13 PHE 32 HA -0.02 0.13 0.82 -0.75 4.62 4.80 2rpqA13 PHE 32 HB2 -0.03 -0.03 -0.04 -0.04 3.15 3.02 2rpqA13 PHE 32 HB3 -0.01 -0.03 -0.00 -0.04 3.06 2.98 2rpqA13 PHE 32 HD2 -0.04 0.05 -0.15 -0.04 7.28 7.10 2rpqA13 PHE 32 HE2 -0.11 -0.05 -0.17 -0.04 7.38 7.01 2rpqA13 PHE 32 HZ -0.53 -0.04 -0.14 -0.04 7.32 6.57 2rpqA13 LYS 33 H 0.10 0.20 0.15 -0.55 8.42 8.32 2rpqA13 LYS 33 HA 0.06 0.22 0.94 -0.75 4.32 4.78 2rpqA13 LYS 33 HB2 -0.02 0.01 -0.04 -0.04 1.87 1.78 2rpqA13 LYS 33 HB3 -0.07 -0.03 0.18 -0.04 1.79 1.84 2rpqA13 LYS 33 HG2 -0.50 -0.03 -0.29 -0.04 1.46 0.60 2rpqA13 LYS 33 HG3 -0.08 0.05 -0.13 -0.04 1.46 1.26 2rpqA13 LYS 33 HD2 -0.36 0.00 -0.07 -0.04 1.69 1.23 2rpqA13 LYS 33 HD3 -0.13 0.01 -0.04 -0.04 1.68 1.48 2rpqA13 LYS 33 HE2 -0.23 -0.01 -0.02 -0.04 2.99 2.69 2rpqA13 LYS 33 HE3 -0.65 -0.04 -0.06 -0.04 2.99 2.19 2rpqA13 ILE 34 H 0.07 0.90 0.39 -0.55 8.25 9.06 2rpqA13 ILE 34 HA 0.01 0.11 0.89 -0.75 4.18 4.43 2rpqA13 ILE 34 HB -0.00 -0.00 -0.36 -0.04 1.89 1.48 2rpqA13 ILE 34 HG12 -0.02 0.35 -0.06 -0.04 1.49 1.73 2rpqA13 ILE 34 HG13 -0.01 -0.10 0.06 -0.04 1.21 1.12 2rpqA13 ILE 34 HG23 0.01 0.02 -0.18 -0.04 0.93 0.73 2rpqA13 ILE 34 HD13 -0.05 0.01 -0.16 -0.04 0.88 0.64 2rpqA13 LYS 35 H 0.02 0.11 0.16 -0.55 8.42 8.16 2rpqA13 LYS 35 HA 0.05 0.32 0.86 -0.75 4.32 4.80 2rpqA13 LYS 35 HB2 0.04 -0.10 0.09 -0.04 1.87 1.85 2rpqA13 LYS 35 HB3 0.05 0.07 0.22 -0.04 1.79 2.09 2rpqA13 LYS 35 HG2 0.07 0.01 -0.06 -0.04 1.46 1.43 2rpqA13 LYS 35 HG3 0.09 -0.02 -0.30 -0.04 1.46 1.20 2rpqA13 LYS 35 HD2 0.02 0.05 -0.02 -0.04 1.69 1.70 2rpqA13 LYS 35 HD3 0.02 -0.06 0.09 -0.04 1.68 1.70 2rpqA13 LYS 35 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 2rpqA13 LYS 35 HE3 0.04 -0.06 0.03 -0.04 2.99 2.95 2rpqA13 ARG 36 H -0.02 0.30 0.23 -0.55 8.46 8.41 2rpqA13 ARG 36 HA -0.13 0.10 0.20 -0.75 4.34 3.75 2rpqA13 ARG 36 HB2 -0.26 -0.01 0.13 -0.04 1.90 1.73 2rpqA13 ARG 36 HB3 -0.37 -0.02 0.01 -0.04 1.80 1.38 2rpqA13 ARG 36 HG2 -0.09 0.04 -0.09 -0.04 1.67 1.49 2rpqA13 ARG 36 HG3 -0.05 0.07 0.03 -0.04 1.67 1.67 2rpqA13 ARG 36 HD2 -0.03 0.00 -0.00 -0.04 3.22 3.15 2rpqA13 ARG 36 HD3 -0.08 -0.01 -0.02 -0.04 3.22 3.07 2rpqA13 HIS 37 H -0.03 0.05 -0.01 -0.55 8.41 7.87 2rpqA13 HIS 37 HA -0.01 0.11 0.67 -0.75 4.63 4.65 2rpqA13 HIS 37 HB2 -0.00 -0.01 0.03 -0.04 3.26 3.24 2rpqA13 HIS 37 HB3 -0.01 0.04 0.08 -0.04 3.20 3.27 2rpqA13 HIS 37 HD2 -0.01 0.02 -0.02 -0.04 6.97 6.91 2rpqA13 HIS 37 HE1 -0.00 0.04 -0.01 -0.04 7.75 7.73 2rpqA13 THR 38 H 0.02 -0.07 -0.28 -0.55 8.28 7.39 2rpqA13 THR 38 HA 0.02 0.09 0.51 -0.75 4.39 4.25 2rpqA13 THR 38 HB -0.01 0.12 0.03 -0.04 4.32 4.42 2rpqA13 THR 38 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.18 2rpqA13 PRO 39 HA -0.02 0.23 0.53 -0.51 4.44 4.67 2rpqA13 PRO 39 HB2 -0.02 -0.11 0.12 -0.04 2.28 2.22 2rpqA13 PRO 39 HB3 -0.01 0.16 0.14 -0.04 2.02 2.27 2rpqA13 PRO 39 HG2 -0.02 -0.12 0.10 -0.04 2.03 1.95 2rpqA13 PRO 39 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 2rpqA13 PRO 39 HD2 -0.00 0.03 0.25 -0.04 3.68 3.91 2rpqA13 PRO 39 HD3 0.01 0.25 0.23 -0.04 3.65 4.10 2rpqA13 LEU 40 H -0.02 0.62 0.22 -0.55 8.37 8.65 2rpqA13 LEU 40 HA -0.04 0.07 0.46 -0.75 4.35 4.09 2rpqA13 LEU 40 HB2 0.05 -0.03 -0.04 -0.04 1.64 1.57 2rpqA13 LEU 40 HB3 -0.02 0.01 -0.11 -0.04 1.64 1.48 2rpqA13 LEU 40 HG 0.00 0.10 -0.07 -0.04 1.64 1.64 2rpqA13 LEU 40 HD13 0.14 -0.02 -0.40 -0.04 0.93 0.60 2rpqA13 LEU 40 HD23 0.01 -0.04 -0.27 -0.04 0.89 0.55 2rpqA13 SER 41 H -0.03 0.26 -0.21 -0.55 8.46 7.94 2rpqA13 SER 41 HA -0.07 0.03 0.46 -0.75 4.49 4.16 2rpqA13 SER 41 HB2 -0.04 -0.00 0.02 -0.04 3.95 3.89 2rpqA13 SER 41 HB3 -0.05 -0.00 0.16 -0.04 3.93 4.00 2rpqA13 LYS 42 H -0.05 0.47 -0.49 -0.55 8.42 7.80 2rpqA13 LYS 42 HA -0.04 0.05 0.31 -0.75 4.32 3.89 2rpqA13 LYS 42 HB2 -0.03 0.02 0.07 -0.04 1.87 1.89 2rpqA13 LYS 42 HB3 -0.06 0.09 0.05 -0.04 1.79 1.84 2rpqA13 LYS 42 HG2 -0.02 0.00 -0.02 -0.04 1.46 1.39 2rpqA13 LYS 42 HG3 -0.03 -0.01 -0.16 -0.04 1.46 1.22 2rpqA13 LYS 42 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2rpqA13 LYS 42 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 2rpqA13 LYS 42 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2rpqA13 LYS 42 HE3 -0.01 -0.08 0.09 -0.04 2.99 2.95 2rpqA13 LEU 43 H -0.17 0.23 -0.19 -0.55 8.37 7.70 2rpqA13 LEU 43 HA -0.47 0.08 0.56 -0.75 4.35 3.76 2rpqA13 LEU 43 HB2 -2.53 0.01 -0.09 -0.04 1.64 -1.01 2rpqA13 LEU 43 HB3 -0.66 -0.00 -0.04 -0.04 1.64 0.90 2rpqA13 LEU 43 HG -0.16 0.12 0.01 -0.04 1.64 1.57 2rpqA13 LEU 43 HD13 -0.24 -0.01 -0.21 -0.04 0.93 0.43 2rpqA13 LEU 43 HD23 -0.12 -0.03 -0.03 -0.04 0.89 0.67 2rpqA13 MET 44 H -0.07 0.33 -0.28 -0.55 8.47 7.91 2rpqA13 MET 44 HA 0.31 0.03 0.38 -0.75 4.52 4.49 2rpqA13 MET 44 HB2 -0.15 0.02 0.01 -0.04 2.15 1.99 2rpqA13 MET 44 HB3 -0.09 0.10 0.12 -0.04 2.03 2.12 2rpqA13 MET 44 HG2 -0.06 -0.03 -0.17 -0.04 2.63 2.33 2rpqA13 MET 44 HG3 -0.28 -0.02 -0.06 -0.04 2.56 2.16 2rpqA13 MET 44 HE3 -0.92 -0.01 -0.10 -0.04 2.10 1.03 2rpqA13 LYS 45 H -0.02 0.66 -0.11 -0.55 8.42 8.40 2rpqA13 LYS 45 HA 0.02 0.01 0.47 -0.75 4.32 4.07 2rpqA13 LYS 45 HB2 -0.01 -0.00 0.10 -0.04 1.87 1.91 2rpqA13 LYS 45 HB3 -0.01 0.14 0.17 -0.04 1.79 2.06 2rpqA13 LYS 45 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 2rpqA13 LYS 45 HG3 0.02 0.01 -0.18 -0.04 1.46 1.27 2rpqA13 LYS 45 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.65 2rpqA13 LYS 45 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2rpqA13 LYS 45 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 2rpqA13 LYS 45 HE3 0.01 -0.03 0.10 -0.04 2.99 3.03 2rpqA13 ALA 46 H 0.02 0.45 -0.22 -0.55 8.40 8.10 2rpqA13 ALA 46 HA 0.10 0.02 0.43 -0.75 4.34 4.13 2rpqA13 ALA 46 HB3 0.11 0.03 0.11 -0.04 1.41 1.62 2rpqA13 TYR 47 H 0.31 0.63 -0.19 -0.55 8.29 8.49 2rpqA13 TYR 47 HA 0.30 0.01 0.40 -0.75 4.56 4.51 2rpqA13 TYR 47 HB2 0.42 0.12 0.05 -0.04 3.06 3.61 2rpqA13 TYR 47 HB3 0.21 0.17 0.09 -0.04 2.98 3.42 2rpqA13 TYR 47 HD2 0.30 -0.01 -0.05 -0.04 7.15 7.35 2rpqA13 TYR 47 HE2 0.21 -0.00 -0.15 -0.04 6.85 6.86 2rpqA13 CYS 48 H 0.17 0.44 -0.27 -0.55 8.50 8.30 2rpqA13 CYS 48 HA -0.04 -0.08 0.41 -0.75 4.58 4.11 2rpqA13 CYS 48 HB2 0.04 0.17 0.14 -0.04 2.97 3.27 2rpqA13 CYS 48 HB3 0.00 0.04 0.03 -0.04 2.97 3.00 2rpqA13 GLU 49 H 0.08 0.35 -0.18 -0.55 8.60 8.30 2rpqA13 GLU 49 HA 0.03 0.04 0.49 -0.75 4.29 4.10 2rpqA13 GLU 49 HB2 0.07 0.07 0.18 -0.04 2.09 2.37 2rpqA13 GLU 49 HB3 0.04 -0.03 0.02 -0.04 1.99 1.98 2rpqA13 GLU 49 HG2 0.04 0.18 0.07 -0.04 2.34 2.59 2rpqA13 GLU 49 HG3 0.04 -0.06 -0.01 -0.04 2.34 2.26 2rpqA13 ARG 50 H 0.12 0.65 0.04 -0.55 8.46 8.72 2rpqA13 ARG 50 HA 0.05 0.08 0.64 -0.75 4.34 4.35 2rpqA13 ARG 50 HB2 0.14 0.08 0.14 -0.04 1.90 2.21 2rpqA13 ARG 50 HB3 0.08 -0.02 -0.05 -0.04 1.80 1.76 2rpqA13 ARG 50 HG2 0.04 0.01 0.07 -0.04 1.67 1.75 2rpqA13 ARG 50 HG3 0.07 -0.03 0.03 -0.04 1.67 1.70 2rpqA13 ARG 50 HD2 0.02 0.00 0.02 -0.04 3.22 3.23 2rpqA13 ARG 50 HD3 0.02 0.00 0.02 -0.04 3.22 3.22 2rpqA13 GLN 51 H 0.09 0.59 -0.02 -0.55 8.47 8.58 2rpqA13 GLN 51 HA 0.02 0.16 0.56 -0.75 4.36 4.34 2rpqA13 GLN 51 HB2 0.10 0.17 0.10 -0.04 2.15 2.48 2rpqA13 GLN 51 HB3 0.02 -0.07 0.09 -0.04 2.02 2.01 2rpqA13 GLN 51 HG2 0.15 -0.04 -0.09 -0.04 2.40 2.38 2rpqA13 GLN 51 HG3 0.21 -0.05 -0.07 -0.04 2.39 2.44 2rpqA13 GLN 51 HE21 0.04 -0.06 -0.01 -0.04 6.97 6.91 2rpqA13 GLN 51 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 2rpqA13 GLY 52 H -0.00 0.31 -0.25 -0.55 8.43 7.93 2rpqA13 GLY 52 HA2 -0.02 0.11 0.29 -0.51 4.01 3.88 2rpqA13 GLY 52 HA3 -0.03 0.02 0.16 -0.51 4.01 3.65 2rpqA13 LEU 53 H -0.12 0.08 -0.29 -0.55 8.37 7.49 2rpqA13 LEU 53 HA -0.09 0.10 0.50 -0.75 4.35 4.11 2rpqA13 LEU 53 HB2 -0.28 -0.05 -0.23 -0.04 1.64 1.04 2rpqA13 LEU 53 HB3 -0.17 -0.05 -0.04 -0.04 1.64 1.35 2rpqA13 LEU 53 HG -0.38 0.06 -0.28 -0.04 1.64 0.99 2rpqA13 LEU 53 HD13 -0.72 -0.02 -0.15 -0.04 0.93 -0.01 2rpqA13 LEU 53 HD23 -0.12 0.01 -0.14 -0.04 0.89 0.60 2rpqA13 SER 54 H -0.06 0.16 0.13 -0.55 8.46 8.14 2rpqA13 SER 54 HA -0.03 0.19 0.86 -0.75 4.49 4.75 2rpqA13 SER 54 HB2 -0.03 -0.01 0.14 -0.04 3.95 4.01 2rpqA13 SER 54 HB3 -0.02 -0.08 0.01 -0.04 3.93 3.79 2rpqA13 MET 55 H -0.03 0.24 0.12 -0.55 8.47 8.25 2rpqA13 MET 55 HA -0.04 0.10 0.18 -0.75 4.52 4.01 2rpqA13 MET 55 HB2 -0.06 0.02 0.06 -0.04 2.15 2.13 2rpqA13 MET 55 HB3 -0.03 0.06 0.04 -0.04 2.03 2.06 2rpqA13 MET 55 HG2 -0.02 -0.02 0.07 -0.04 2.63 2.62 2rpqA13 MET 55 HG3 -0.03 0.03 -0.13 -0.04 2.56 2.39 2rpqA13 MET 55 HE3 -0.02 0.01 -0.02 -0.04 2.10 2.03 2rpqA13 ARG 56 H -0.02 0.06 -0.22 -0.55 8.46 7.73 2rpqA13 ARG 56 HA -0.02 0.20 0.65 -0.75 4.34 4.41 2rpqA13 ARG 56 HB2 -0.01 0.04 0.11 -0.04 1.90 2.00 2rpqA13 ARG 56 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.75 2rpqA13 ARG 56 HG2 -0.01 -0.09 -0.06 -0.04 1.67 1.46 2rpqA13 ARG 56 HG3 -0.01 0.04 -0.22 -0.04 1.67 1.44 2rpqA13 ARG 56 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2rpqA13 ARG 56 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.13 2rpqA13 GLN 57 H -0.02 0.34 -0.30 -0.55 8.47 7.94 2rpqA13 GLN 57 HA 0.01 0.13 0.70 -0.75 4.36 4.44 2rpqA13 GLN 57 HB2 -0.02 0.10 0.13 -0.04 2.15 2.32 2rpqA13 GLN 57 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.05 2rpqA13 GLN 57 HG2 -0.01 -0.10 -0.15 -0.04 2.40 2.10 2rpqA13 GLN 57 HG3 -0.02 0.00 0.00 -0.04 2.39 2.34 2rpqA13 GLN 57 HE21 -0.00 -0.05 -0.17 -0.04 6.97 6.70 2rpqA13 GLN 57 HE22 0.00 -0.00 -0.07 -0.04 7.69 7.57 2rpqA13 ILE 58 H -0.00 0.23 -0.17 -0.55 8.25 7.76 2rpqA13 ILE 58 HA 0.08 0.21 0.96 -0.75 4.18 4.68 2rpqA13 ILE 58 HB 0.23 -0.01 -0.07 -0.04 1.89 2.00 2rpqA13 ILE 58 HG12 -0.01 0.11 -0.06 -0.04 1.49 1.49 2rpqA13 ILE 58 HG13 -0.02 0.06 -0.09 -0.04 1.21 1.11 2rpqA13 ILE 58 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.70 2rpqA13 ILE 58 HD13 0.15 -0.02 -0.20 -0.04 0.88 0.77 2rpqA13 ARG 59 H 0.18 0.57 0.35 -0.55 8.46 9.01 2rpqA13 ARG 59 HA -0.05 0.09 0.57 -0.75 4.34 4.20 2rpqA13 ARG 59 HB2 0.13 0.01 0.01 -0.04 1.90 2.01 2rpqA13 ARG 59 HB3 0.08 0.02 0.07 -0.04 1.80 1.94 2rpqA13 ARG 59 HG2 0.04 0.03 -0.36 -0.04 1.67 1.34 2rpqA13 ARG 59 HG3 0.05 -0.03 -0.06 -0.04 1.67 1.58 2rpqA13 ARG 59 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.16 2rpqA13 ARG 59 HD3 -0.01 -0.04 0.10 -0.04 3.22 3.23 2rpqA13 PHE 60 H 0.13 0.20 0.19 -0.55 8.34 8.31 2rpqA13 PHE 60 HA 0.11 0.27 0.99 -0.75 4.62 5.24 2rpqA13 PHE 60 HB2 0.06 -0.00 0.02 -0.04 3.15 3.18 2rpqA13 PHE 60 HB3 0.08 0.04 -0.03 -0.04 3.06 3.11 2rpqA13 PHE 60 HD2 0.08 0.04 -0.35 -0.04 7.28 7.00 2rpqA13 PHE 60 HE2 0.15 -0.01 -0.20 -0.04 7.38 7.28 2rpqA13 PHE 60 HZ 0.14 -0.00 -0.17 -0.04 7.32 7.25 2rpqA13 ARG 61 H 0.19 0.81 0.43 -0.55 8.46 9.34 2rpqA13 ARG 61 HA 0.16 0.10 0.74 -0.75 4.34 4.58 2rpqA13 ARG 61 HB2 0.07 0.02 -0.32 -0.04 1.90 1.64 2rpqA13 ARG 61 HB3 0.10 0.02 -0.28 -0.04 1.80 1.60 2rpqA13 ARG 61 HG2 0.11 0.11 -0.11 -0.04 1.67 1.73 2rpqA13 ARG 61 HG3 0.05 -0.15 -0.26 -0.04 1.67 1.27 2rpqA13 ARG 61 HD2 0.01 0.02 -0.20 -0.04 3.22 3.01 2rpqA13 ARG 61 HD3 0.04 0.03 -0.21 -0.04 3.22 3.04 2rpqA13 PHE 62 H 0.19 0.91 0.23 -0.55 8.34 9.11 2rpqA13 PHE 62 HA 0.01 0.09 0.97 -0.75 4.62 4.93 2rpqA13 PHE 62 HB2 0.02 -0.06 -0.09 -0.04 3.15 2.98 2rpqA13 PHE 62 HB3 0.02 0.06 0.12 -0.04 3.06 3.22 2rpqA13 PHE 62 HD2 -0.00 -0.02 -0.03 -0.04 7.28 7.18 2rpqA13 PHE 62 HE2 -0.01 -0.04 -0.03 -0.04 7.38 7.26 2rpqA13 PHE 62 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 2rpqA13 ASP 63 H -0.35 0.20 0.13 -0.55 8.40 7.84 2rpqA13 ASP 63 HA -0.17 0.03 0.35 -0.75 4.63 4.09 2rpqA13 ASP 63 HB2 -0.41 0.00 0.01 -0.04 2.71 2.27 2rpqA13 ASP 63 HB3 -0.05 0.14 0.05 -0.04 2.70 2.80 2rpqA13 GLY 64 H -0.03 0.04 -0.19 -0.55 8.43 7.70 2rpqA13 GLY 64 HA2 -0.01 -0.02 0.21 -0.51 4.01 3.68 2rpqA13 GLY 64 HA3 -0.01 0.12 0.44 -0.51 4.01 4.05 2rpqA13 GLN 65 H 0.06 0.30 -0.53 -0.55 8.47 7.75 2rpqA13 GLN 65 HA 0.03 0.20 0.88 -0.75 4.36 4.72 2rpqA13 GLN 65 HB2 0.11 0.10 0.09 -0.04 2.15 2.41 2rpqA13 GLN 65 HB3 0.06 0.02 0.01 -0.04 2.02 2.07 2rpqA13 GLN 65 HG2 0.04 0.10 -0.22 -0.04 2.40 2.27 2rpqA13 GLN 65 HG3 0.06 -0.02 -0.01 -0.04 2.39 2.38 2rpqA13 GLN 65 HE21 0.01 0.18 -0.17 -0.04 6.97 6.95 2rpqA13 GLN 65 HE22 0.01 -0.07 0.01 -0.04 7.69 7.60 2rpqA13 PRO 66 HA 0.09 0.10 0.62 -0.51 4.44 4.73 2rpqA13 PRO 66 HB2 0.04 0.02 -0.01 -0.04 2.28 2.29 2rpqA13 PRO 66 HB3 0.04 0.03 0.08 -0.04 2.02 2.12 2rpqA13 PRO 66 HG2 0.02 0.00 0.10 -0.04 2.03 2.12 2rpqA13 PRO 66 HG3 0.02 0.04 0.07 -0.04 2.03 2.11 2rpqA13 PRO 66 HD2 0.03 0.11 0.25 -0.04 3.68 4.03 2rpqA13 PRO 66 HD3 0.02 0.18 0.13 -0.04 3.65 3.94 2rpqA13 ILE 67 H 0.11 0.48 0.28 -0.55 8.25 8.58 2rpqA13 ILE 67 HA 0.04 0.13 0.86 -0.75 4.18 4.46 2rpqA13 ILE 67 HB 0.05 -0.04 -0.05 -0.04 1.89 1.81 2rpqA13 ILE 67 HG12 0.19 -0.04 -0.32 -0.04 1.49 1.28 2rpqA13 ILE 67 HG13 0.21 -0.01 -0.15 -0.04 1.21 1.22 2rpqA13 ILE 67 HG23 0.06 0.03 -0.15 -0.04 0.93 0.83 2rpqA13 ILE 67 HD13 0.18 -0.00 -0.21 -0.04 0.88 0.80 2rpqA13 ASN 68 H 0.01 0.13 0.16 -0.55 8.53 8.29 2rpqA13 ASN 68 HA -0.00 0.24 0.70 -0.75 4.76 4.94 2rpqA13 ASN 68 HB2 -0.00 -0.01 0.06 -0.04 2.88 2.88 2rpqA13 ASN 68 HB3 -0.01 -0.07 0.11 -0.04 2.79 2.78 2rpqA13 ASN 68 HD21 0.01 -0.05 0.02 -0.04 7.03 6.97 2rpqA13 ASN 68 HD22 0.01 0.13 -0.11 -0.04 7.74 7.74 2rpqA13 GLU 69 H -0.03 0.25 0.18 -0.55 8.60 8.46 2rpqA13 GLU 69 HA -0.04 0.04 0.50 -0.75 4.29 4.03 2rpqA13 GLU 69 HB2 -0.04 0.03 0.12 -0.04 2.09 2.16 2rpqA13 GLU 69 HB3 -0.04 0.02 0.11 -0.04 1.99 2.04 2rpqA13 GLU 69 HG2 -0.10 -0.03 0.04 -0.04 2.34 2.22 2rpqA13 GLU 69 HG3 -0.09 -0.00 0.03 -0.04 2.34 2.24 2rpqA13 THR 70 H -0.01 -0.01 -0.24 -0.55 8.28 7.47 2rpqA13 THR 70 HA -0.01 0.15 0.68 -0.75 4.39 4.46 2rpqA13 THR 70 HB -0.01 0.00 -0.05 -0.04 4.32 4.23 2rpqA13 THR 70 HG23 -0.00 0.02 0.07 -0.04 1.22 1.26 2rpqA13 ASP 71 H -0.01 0.31 -0.32 -0.55 8.40 7.83 2rpqA13 ASP 71 HA -0.02 0.16 0.63 -0.75 4.63 4.65 2rpqA13 ASP 71 HB2 -0.01 0.13 0.15 -0.04 2.71 2.94 2rpqA13 ASP 71 HB3 -0.03 -0.02 0.14 -0.04 2.70 2.74 2rpqA13 THR 72 H -0.05 0.20 0.20 -0.55 8.28 8.08 2rpqA13 THR 72 HA -0.04 0.17 0.88 -0.75 4.39 4.64 2rpqA13 THR 72 HB -0.05 0.25 0.06 -0.04 4.32 4.53 2rpqA13 THR 72 HG23 -0.00 0.04 -0.31 -0.04 1.22 0.91 2rpqA13 PRO 73 HA -0.12 0.02 0.55 -0.51 4.44 4.38 2rpqA13 PRO 73 HB2 -0.09 0.09 -0.03 -0.04 2.28 2.21 2rpqA13 PRO 73 HB3 -0.07 -0.00 -0.05 -0.04 2.02 1.86 2rpqA13 PRO 73 HG2 -0.05 0.20 -0.09 -0.04 2.03 2.05 2rpqA13 PRO 73 HG3 -0.06 -0.07 -0.08 -0.04 2.03 1.78 2rpqA13 PRO 73 HD2 -0.07 0.39 0.15 -0.04 3.68 4.11 2rpqA13 PRO 73 HD3 -0.05 0.02 0.09 -0.04 3.65 3.66 2rpqA13 ALA 74 H -0.13 0.48 -0.03 -0.55 8.40 8.17 2rpqA13 ALA 74 HA -0.11 0.12 0.50 -0.75 4.34 4.09 2rpqA13 ALA 74 HB3 -0.19 -0.00 0.00 -0.04 1.41 1.18 2rpqA13 GLN 75 H -0.07 0.06 -0.17 -0.55 8.47 7.74 2rpqA13 GLN 75 HA -0.03 0.11 0.41 -0.75 4.36 4.10 2rpqA13 GLN 75 HB2 -0.04 -0.10 0.18 -0.04 2.15 2.14 2rpqA13 GLN 75 HB3 -0.03 0.04 0.02 -0.04 2.02 2.00 2rpqA13 GLN 75 HG2 -0.01 0.05 0.03 -0.04 2.40 2.43 2rpqA13 GLN 75 HG3 -0.00 -0.03 0.02 -0.04 2.39 2.34 2rpqA13 GLN 75 HE21 -0.01 -0.06 0.02 -0.04 6.97 6.89 2rpqA13 GLN 75 HE22 -0.00 0.18 0.07 -0.04 7.69 7.89 2rpqA13 LEU 76 H -0.12 0.41 -0.09 -0.55 8.37 8.03 2rpqA13 LEU 76 HA -0.15 0.12 0.57 -0.75 4.35 4.14 2rpqA13 LEU 76 HB2 -0.20 -0.07 0.07 -0.04 1.64 1.40 2rpqA13 LEU 76 HB3 -0.29 -0.01 0.03 -0.04 1.64 1.32 2rpqA13 LEU 76 HG -1.19 0.03 -0.00 -0.04 1.64 0.44 2rpqA13 LEU 76 HD13 -0.18 0.01 0.01 -0.04 0.93 0.73 2rpqA13 LEU 76 HD23 -0.46 -0.03 -0.10 -0.04 0.89 0.26 2rpqA13 GLU 77 H -0.10 0.12 -0.64 -0.55 8.60 7.43 2rpqA13 GLU 77 HA -0.06 0.11 0.31 -0.75 4.29 3.89 2rpqA13 GLU 77 HB2 -0.01 0.06 0.03 -0.04 2.09 2.13 2rpqA13 GLU 77 HB3 -0.01 -0.07 0.13 -0.04 1.99 2.00 2rpqA13 GLU 77 HG2 -0.03 0.13 -0.00 -0.04 2.34 2.40 2rpqA13 GLU 77 HG3 -0.03 0.08 -0.36 -0.04 2.34 1.99 2rpqA13 MET 78 H -0.12 0.33 0.01 -0.55 8.47 8.15 2rpqA13 MET 78 HA -0.00 0.06 0.53 -0.75 4.52 4.35 2rpqA13 MET 78 HB2 -0.08 -0.03 0.04 -0.04 2.15 2.04 2rpqA13 MET 78 HB3 -0.02 -0.01 0.03 -0.04 2.03 2.00 2rpqA13 MET 78 HG2 -0.18 0.05 -0.09 -0.04 2.63 2.37 2rpqA13 MET 78 HG3 -0.35 -0.01 -0.17 -0.04 2.56 1.99 2rpqA13 MET 78 HE3 -0.12 -0.01 -0.13 -0.04 2.10 1.80 2rpqA13 GLU 79 H 0.03 0.09 0.11 -0.55 8.60 8.29 2rpqA13 GLU 79 HA 0.00 0.22 0.75 -0.75 4.29 4.50 2rpqA13 GLU 79 HB2 0.03 0.01 0.01 -0.04 2.09 2.11 2rpqA13 GLU 79 HB3 0.01 -0.13 0.14 -0.04 1.99 1.97 2rpqA13 GLU 79 HG2 0.01 0.17 -0.32 -0.04 2.34 2.16 2rpqA13 GLU 79 HG3 0.02 0.01 -0.03 -0.04 2.34 2.30 2rpqA13 ASP 80 H 0.01 0.19 0.15 -0.55 8.40 8.20 2rpqA13 ASP 80 HA 0.02 -0.11 0.48 -0.75 4.63 4.27 2rpqA13 ASP 80 HB2 0.01 0.03 0.17 -0.04 2.71 2.87 2rpqA13 ASP 80 HB3 -0.00 0.05 0.18 -0.04 2.70 2.89 2rpqA13 GLU 81 H 0.02 0.01 -0.39 -0.55 8.60 7.69 2rpqA13 GLU 81 HA 0.03 0.25 0.35 -0.75 4.29 4.17 2rpqA13 GLU 81 HB2 0.01 -0.06 0.13 -0.04 2.09 2.13 2rpqA13 GLU 81 HB3 0.01 0.01 0.01 -0.04 1.99 1.97 2rpqA13 GLU 81 HG2 0.01 0.08 0.13 -0.04 2.34 2.52 2rpqA13 GLU 81 HG3 0.01 -0.05 -0.19 -0.04 2.34 2.07 2rpqA13 ASP 82 H 0.05 0.51 0.27 -0.55 8.40 8.68 2rpqA13 ASP 82 HA 0.07 0.20 0.98 -0.75 4.63 5.13 2rpqA13 ASP 82 HB2 0.07 0.07 0.15 -0.04 2.71 2.95 2rpqA13 ASP 82 HB3 0.16 0.01 -0.01 -0.04 2.70 2.82 2rpqA13 THR 83 H 0.13 0.20 0.18 -0.55 8.28 8.24 2rpqA13 THR 83 HA 0.01 0.26 1.04 -0.75 4.39 4.95 2rpqA13 THR 83 HB -0.07 -0.04 0.11 -0.04 4.32 4.28 2rpqA13 THR 83 HG23 -0.05 0.01 -0.13 -0.04 1.22 1.01 2rpqA13 ILE 84 H -0.02 0.82 0.47 -0.55 8.25 8.97 2rpqA13 ILE 84 HA 0.11 0.13 0.96 -0.75 4.18 4.62 2rpqA13 ILE 84 HB -0.21 -0.00 0.04 -0.04 1.89 1.68 2rpqA13 ILE 84 HG12 0.24 0.05 -0.10 -0.04 1.49 1.64 2rpqA13 ILE 84 HG13 0.09 -0.04 -0.24 -0.04 1.21 0.98 2rpqA13 ILE 84 HG23 -0.32 0.02 -0.11 -0.04 0.93 0.48 2rpqA13 ILE 84 HD13 -0.02 -0.02 -0.17 -0.04 0.88 0.63 2rpqA13 ASP 85 H 0.01 0.62 0.42 -0.55 8.40 8.90 2rpqA13 ASP 85 HA -0.01 0.31 1.03 -0.75 4.63 5.19 2rpqA13 ASP 85 HB2 0.03 -0.05 0.11 -0.04 2.71 2.76 2rpqA13 ASP 85 HB3 0.05 0.05 0.00 -0.04 2.70 2.77 2rpqA13 VAL 86 H 0.06 0.54 0.32 -0.55 8.24 8.61 2rpqA13 VAL 86 HA 0.27 0.24 1.00 -0.75 4.13 4.89 2rpqA13 VAL 86 HB 0.15 -0.11 -0.01 -0.04 2.12 2.11 2rpqA13 VAL 86 HG13 0.39 0.01 -0.14 -0.04 0.97 1.18 2rpqA13 VAL 86 HG23 -0.06 0.02 -0.30 -0.04 0.95 0.57 2rpqA13 PHE 87 H 0.31 0.71 0.36 -0.55 8.34 9.17 2rpqA13 PHE 87 HA 0.07 0.07 0.83 -0.75 4.62 4.83 2rpqA13 PHE 87 HB2 0.06 -0.01 -0.14 -0.04 3.15 3.02 2rpqA13 PHE 87 HB3 0.06 -0.00 -0.06 -0.04 3.06 3.02 2rpqA13 PHE 87 HD2 0.04 0.03 -0.13 -0.04 7.28 7.17 2rpqA13 PHE 87 HE2 0.02 0.02 0.01 -0.04 7.38 7.39 2rpqA13 PHE 87 HZ 0.02 -0.01 0.01 -0.04 7.32 7.30 2rpqA13 GLN 88 H -0.60 0.13 0.17 -0.55 8.47 7.62 2rpqA13 GLN 88 HA 0.02 0.21 0.87 -0.75 4.36 4.71 2rpqA13 GLN 88 HB2 -0.12 -0.12 0.10 -0.04 2.15 1.97 2rpqA13 GLN 88 HB3 -0.19 -0.01 0.17 -0.04 2.02 1.94 2rpqA13 GLN 88 HG2 -0.03 0.17 0.03 -0.04 2.40 2.53 2rpqA13 GLN 88 HG3 -0.03 0.01 0.07 -0.04 2.39 2.40 2rpqA13 GLN 88 HE21 -0.06 -0.07 0.01 -0.04 6.97 6.81 2rpqA13 GLN 88 HE22 -0.05 -0.00 0.01 -0.04 7.69 7.61 2rpqA13 GLN 89 H 0.05 0.67 0.28 -0.55 8.47 8.93 2rpqA13 GLN 89 HA 0.15 0.05 0.33 -0.75 4.36 4.13 2rpqA13 GLN 89 HB2 0.04 0.06 -0.04 -0.04 2.15 2.17 2rpqA13 GLN 89 HB3 0.06 -0.07 0.04 -0.04 2.02 2.01 2rpqA13 GLN 89 HG2 0.09 0.02 -0.31 -0.04 2.40 2.15 2rpqA13 GLN 89 HG3 0.05 0.04 -0.25 -0.04 2.39 2.19 2rpqA13 GLN 89 HE21 0.25 0.27 -0.40 -0.04 6.97 7.05 2rpqA13 GLN 89 HE22 0.23 -0.04 -0.23 -0.04 7.69 7.61 2rpqA13 GLN 90 H 0.06 0.20 0.14 -0.55 8.47 8.33 2rpqA13 GLN 90 HA 0.03 0.14 0.86 -0.75 4.36 4.63 2rpqA13 GLN 90 HB2 0.06 0.08 -0.13 -0.04 2.15 2.12 2rpqA13 GLN 90 HB3 0.05 -0.03 0.09 -0.04 2.02 2.09 2rpqA13 GLN 90 HG2 0.03 -0.01 -0.05 -0.04 2.40 2.34 2rpqA13 GLN 90 HG3 0.02 -0.05 -0.22 -0.04 2.39 2.11 2rpqA13 GLN 90 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 2rpqA13 GLN 90 HE22 0.01 -0.01 0.02 -0.04 7.69 7.68 2rpqA13 THR 91 H 0.02 0.33 0.17 -0.55 8.28 8.25 2rpqA13 THR 91 HA 0.01 0.10 0.49 -0.75 4.39 4.24 2rpqA13 THR 91 HB 0.01 0.16 -0.04 -0.04 4.32 4.40 2rpqA13 THR 91 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.05 2rpqA13 GLY 92 H 0.01 0.19 0.12 -0.55 8.43 8.20 2rpqA13 GLY 92 HA2 0.01 0.14 0.60 -0.51 4.01 4.24 2rpqA13 GLY 92 HA3 0.01 0.03 0.33 -0.51 4.01 3.87 2rpqA13 GLY 93 H 0.00 0.06 -0.36 -0.55 8.43 7.59 2rpqA13 GLY 93 HA2 0.00 0.18 0.21 -0.51 4.01 3.89 2rpqA13 GLY 93 HA3 0.00 0.06 0.15 -0.51 4.01 3.71