============================================================================= 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 66.130 25.644 48.499 -99.200 -91.000 PHE 32 1.000 69.337 26.944 33.135 -99.200 -91.000 HIS 37 0.900 56.233 16.359 40.707 -99.200 -91.000 TYR 47 0.840 70.439 27.593 27.037 -99.200 -91.000 PHE 60 1.000 68.644 21.697 27.703 -99.200 -91.000 PHE 62 1.000 72.849 11.551 32.089 -99.200 -91.000 PHE 87 1.000 76.146 18.143 18.888 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rpqA12 MET 1 HA 0.00 -0.15 0.15 -0.75 4.52 3.77 2rpqA12 MET 1 HB2 0.00 0.08 -0.20 -0.04 2.15 1.99 2rpqA12 MET 1 HB3 0.00 -0.14 -0.04 -0.04 2.03 1.81 2rpqA12 MET 1 HG2 -0.00 -0.06 -0.06 -0.04 2.63 2.47 2rpqA12 MET 1 HG3 -0.00 0.17 -0.17 -0.04 2.56 2.52 2rpqA12 MET 1 HE3 -0.00 -0.00 -0.06 -0.04 2.10 2.00 2rpqA12 ALA 2 H 0.01 0.04 0.05 -0.55 8.40 7.95 2rpqA12 ALA 2 HA 0.01 0.10 0.49 -0.75 4.34 4.18 2rpqA12 ALA 2 HB3 0.02 -0.02 0.07 -0.04 1.41 1.43 2rpqA12 ASP 3 H 0.01 0.01 -0.13 -0.55 8.40 7.74 2rpqA12 ASP 3 HA 0.00 0.24 0.76 -0.75 4.63 4.88 2rpqA12 ASP 3 HB2 0.01 0.03 -0.07 -0.04 2.71 2.64 2rpqA12 ASP 3 HB3 0.01 -0.03 0.13 -0.04 2.70 2.76 2rpqA12 GLU 4 H 0.00 0.10 0.11 -0.55 8.60 8.26 2rpqA12 GLU 4 HA -0.00 0.24 0.64 -0.75 4.29 4.42 2rpqA12 GLU 4 HB2 -0.00 0.03 0.11 -0.04 2.09 2.19 2rpqA12 GLU 4 HB3 -0.00 0.01 0.01 -0.04 1.99 1.97 2rpqA12 GLU 4 HG2 0.00 -0.07 0.05 -0.04 2.34 2.28 2rpqA12 GLU 4 HG3 0.00 0.03 -0.18 -0.04 2.34 2.15 2rpqA12 LYS 5 H 0.00 -0.04 -0.11 -0.55 8.42 7.71 2rpqA12 LYS 5 HA 0.00 0.17 0.77 -0.75 4.32 4.51 2rpqA12 LYS 5 HB2 0.00 -0.07 0.05 -0.04 1.87 1.81 2rpqA12 LYS 5 HB3 0.00 -0.07 0.09 -0.04 1.79 1.77 2rpqA12 LYS 5 HG2 0.00 0.29 -0.12 -0.04 1.46 1.59 2rpqA12 LYS 5 HG3 0.00 -0.01 0.04 -0.04 1.46 1.46 2rpqA12 LYS 5 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 2rpqA12 LYS 5 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 2rpqA12 LYS 5 HE2 0.00 0.05 -0.03 -0.04 2.99 2.97 2rpqA12 LYS 5 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2rpqA12 PRO 6 HA 0.00 0.10 0.49 -0.51 4.44 4.52 2rpqA12 PRO 6 HB2 0.00 -0.02 -0.01 -0.04 2.28 2.21 2rpqA12 PRO 6 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2rpqA12 PRO 6 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 2rpqA12 PRO 6 HG3 -0.00 0.08 0.04 -0.04 2.03 2.11 2rpqA12 PRO 6 HD2 0.00 0.04 0.24 -0.04 3.68 3.92 2rpqA12 PRO 6 HD3 0.00 0.37 0.15 -0.04 3.65 4.13 2rpqA12 LYS 7 H 0.00 0.19 0.19 -0.55 8.42 8.25 2rpqA12 LYS 7 HA 0.00 0.16 0.86 -0.75 4.32 4.58 2rpqA12 LYS 7 HB2 -0.00 0.01 0.13 -0.04 1.87 1.97 2rpqA12 LYS 7 HB3 0.00 0.02 -0.11 -0.04 1.79 1.66 2rpqA12 LYS 7 HG2 0.00 0.02 -0.01 -0.04 1.46 1.42 2rpqA12 LYS 7 HG3 0.00 -0.04 -0.31 -0.04 1.46 1.07 2rpqA12 LYS 7 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 2rpqA12 LYS 7 HD3 0.00 0.05 -0.03 -0.04 1.68 1.65 2rpqA12 LYS 7 HE2 0.00 0.05 -0.06 -0.04 2.99 2.95 2rpqA12 LYS 7 HE3 0.00 -0.05 -0.10 -0.04 2.99 2.81 2rpqA12 GLU 8 H -0.00 0.36 0.26 -0.55 8.60 8.67 2rpqA12 GLU 8 HA 0.00 0.16 0.63 -0.75 4.29 4.33 2rpqA12 GLU 8 HB2 -0.00 0.01 0.03 -0.04 2.09 2.09 2rpqA12 GLU 8 HB3 -0.00 -0.13 0.10 -0.04 1.99 1.91 2rpqA12 GLU 8 HG2 0.00 0.05 -0.36 -0.04 2.34 1.99 2rpqA12 GLU 8 HG3 -0.00 0.01 -0.06 -0.04 2.34 2.25 2rpqA12 GLY 9 H 0.00 0.20 0.16 -0.55 8.43 8.24 2rpqA12 GLY 9 HA2 -0.00 0.16 0.57 -0.51 4.01 4.23 2rpqA12 GLY 9 HA3 0.00 0.06 0.36 -0.51 4.01 3.92 2rpqA12 VAL 10 H -0.00 0.01 -0.25 -0.55 8.24 7.45 2rpqA12 VAL 10 HA -0.00 0.20 0.70 -0.75 4.13 4.27 2rpqA12 VAL 10 HB -0.00 0.03 0.14 -0.04 2.12 2.25 2rpqA12 VAL 10 HG13 0.00 -0.00 -0.08 -0.04 0.97 0.85 2rpqA12 VAL 10 HG23 -0.00 -0.01 -0.07 -0.04 0.95 0.83 2rpqA12 LYS 11 H -0.00 0.34 -0.27 -0.55 8.42 7.93 2rpqA12 LYS 11 HA -0.00 0.14 0.71 -0.75 4.32 4.42 2rpqA12 LYS 11 HB2 -0.00 -0.07 0.06 -0.04 1.87 1.82 2rpqA12 LYS 11 HB3 -0.00 0.03 -0.00 -0.04 1.79 1.77 2rpqA12 LYS 11 HG2 -0.00 0.07 0.03 -0.04 1.46 1.52 2rpqA12 LYS 11 HG3 -0.00 -0.07 -0.31 -0.04 1.46 1.04 2rpqA12 LYS 11 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.55 2rpqA12 LYS 11 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.63 2rpqA12 LYS 11 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2rpqA12 LYS 11 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.88 2rpqA12 THR 12 H -0.01 0.31 0.15 -0.55 8.28 8.18 2rpqA12 THR 12 HA -0.01 0.13 0.81 -0.75 4.39 4.56 2rpqA12 THR 12 HB -0.01 0.18 -0.22 -0.04 4.32 4.23 2rpqA12 THR 12 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.07 2rpqA12 GLU 13 H -0.02 0.17 0.20 -0.55 8.60 8.40 2rpqA12 GLU 13 HA -0.01 0.20 0.75 -0.75 4.29 4.48 2rpqA12 GLU 13 HB2 -0.04 -0.05 0.10 -0.04 2.09 2.07 2rpqA12 GLU 13 HB3 -0.02 0.04 0.12 -0.04 1.99 2.09 2rpqA12 GLU 13 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.23 2rpqA12 GLU 13 HG3 -0.00 0.03 0.03 -0.04 2.34 2.35 2rpqA12 ASN 14 H -0.03 -0.02 -0.07 -0.55 8.53 7.87 2rpqA12 ASN 14 HA -0.04 0.04 0.25 -0.75 4.76 4.26 2rpqA12 ASN 14 HB2 -0.03 0.14 0.08 -0.04 2.88 3.04 2rpqA12 ASN 14 HB3 -0.03 -0.01 0.15 -0.04 2.79 2.86 2rpqA12 ASN 14 HD21 -0.01 0.08 -0.31 -0.04 7.03 6.74 2rpqA12 ASN 14 HD22 -0.01 0.02 -0.13 -0.04 7.74 7.57 2rpqA12 ASN 15 H -0.11 -0.02 -0.08 -0.55 8.53 7.79 2rpqA12 ASN 15 HA -0.19 0.11 0.71 -0.75 4.76 4.64 2rpqA12 ASN 15 HB2 -0.33 0.06 0.13 -0.04 2.88 2.70 2rpqA12 ASN 15 HB3 -1.11 -0.07 0.11 -0.04 2.79 1.67 2rpqA12 ASN 15 HD21 -0.09 0.00 0.02 -0.04 7.03 6.92 2rpqA12 ASN 15 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.70 2rpqA12 ASP 16 H -0.14 0.16 0.20 -0.55 8.40 8.06 2rpqA12 ASP 16 HA -0.05 0.23 0.74 -0.75 4.63 4.79 2rpqA12 ASP 16 HB2 -0.00 0.01 0.13 -0.04 2.71 2.81 2rpqA12 ASP 16 HB3 0.01 -0.11 0.20 -0.04 2.70 2.76 2rpqA12 HIS 17 H -0.31 0.04 -0.10 -0.55 8.41 7.49 2rpqA12 HIS 17 HA 0.01 0.26 0.86 -0.75 4.63 5.01 2rpqA12 HIS 17 HB2 0.01 0.09 -0.04 -0.04 3.26 3.28 2rpqA12 HIS 17 HB3 0.01 -0.04 0.05 -0.04 3.20 3.18 2rpqA12 HIS 17 HD2 0.01 0.05 -0.14 -0.04 6.97 6.85 2rpqA12 HIS 17 HE1 0.01 0.03 0.02 -0.04 7.75 7.75 2rpqA12 ILE 18 H 0.09 0.88 0.32 -0.55 8.25 8.99 2rpqA12 ILE 18 HA 0.03 0.08 0.71 -0.75 4.18 4.25 2rpqA12 ILE 18 HB 0.01 0.13 -0.24 -0.04 1.89 1.76 2rpqA12 ILE 18 HG12 0.03 -0.02 -0.33 -0.04 1.49 1.13 2rpqA12 ILE 18 HG13 0.03 -0.05 -0.32 -0.04 1.21 0.84 2rpqA12 ILE 18 HG23 -0.01 -0.03 -0.33 -0.04 0.93 0.52 2rpqA12 ILE 18 HD13 0.00 0.04 -0.34 -0.04 0.88 0.53 2rpqA12 ASN 19 H 0.03 0.61 0.32 -0.55 8.53 8.95 2rpqA12 ASN 19 HA 0.07 0.19 1.10 -0.75 4.76 5.36 2rpqA12 ASN 19 HB2 0.03 0.08 0.17 -0.04 2.88 3.12 2rpqA12 ASN 19 HB3 0.04 -0.00 0.09 -0.04 2.79 2.87 2rpqA12 ASN 19 HD21 0.07 -0.01 -0.17 -0.04 7.03 6.87 2rpqA12 ASN 19 HD22 0.07 -0.03 -0.14 -0.04 7.74 7.60 2rpqA12 LEU 20 H 0.11 0.68 0.41 -0.55 8.37 9.02 2rpqA12 LEU 20 HA 0.03 0.13 0.69 -0.75 4.35 4.44 2rpqA12 LEU 20 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 2rpqA12 LEU 20 HB3 0.02 0.02 -0.15 -0.04 1.64 1.48 2rpqA12 LEU 20 HG 0.09 0.05 -0.38 -0.04 1.64 1.36 2rpqA12 LEU 20 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.66 2rpqA12 LEU 20 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 2rpqA12 LYS 21 H 0.01 0.76 0.26 -0.55 8.42 8.90 2rpqA12 LYS 21 HA 0.01 0.18 0.99 -0.75 4.32 4.75 2rpqA12 LYS 21 HB2 -0.11 -0.00 -0.20 -0.04 1.87 1.52 2rpqA12 LYS 21 HB3 -0.05 -0.02 -0.20 -0.04 1.79 1.49 2rpqA12 LYS 21 HG2 -0.03 0.21 0.14 -0.04 1.46 1.74 2rpqA12 LYS 21 HG3 -0.05 -0.08 -0.25 -0.04 1.46 1.04 2rpqA12 LYS 21 HD2 -0.03 -0.02 -0.13 -0.04 1.69 1.47 2rpqA12 LYS 21 HD3 -0.05 -0.02 -0.17 -0.04 1.68 1.40 2rpqA12 LYS 21 HE2 -0.03 -0.03 -0.16 -0.04 2.99 2.73 2rpqA12 LYS 21 HE3 -0.01 0.05 -0.20 -0.04 2.99 2.79 2rpqA12 VAL 22 H -0.10 0.74 0.30 -0.55 8.24 8.64 2rpqA12 VAL 22 HA -0.21 0.25 0.96 -0.75 4.13 4.37 2rpqA12 VAL 22 HB -0.27 -0.01 0.10 -0.04 2.12 1.90 2rpqA12 VAL 22 HG13 -0.47 -0.01 -0.31 -0.04 0.97 0.13 2rpqA12 VAL 22 HG23 -0.62 -0.02 -0.24 -0.04 0.95 0.02 2rpqA12 ALA 23 H -0.11 0.80 0.34 -0.55 8.40 8.89 2rpqA12 ALA 23 HA -0.05 0.09 0.88 -0.75 4.34 4.51 2rpqA12 ALA 23 HB3 -0.03 0.02 -0.04 -0.04 1.41 1.32 2rpqA12 GLY 24 H 0.00 0.70 0.31 -0.55 8.43 8.89 2rpqA12 GLY 24 HA2 0.04 0.10 0.57 -0.51 4.01 4.22 2rpqA12 GLY 24 HA3 0.04 -0.02 0.40 -0.51 4.01 3.93 2rpqA12 GLN 25 H -0.00 0.12 0.21 -0.55 8.47 8.24 2rpqA12 GLN 25 HA -0.02 0.19 0.53 -0.75 4.36 4.31 2rpqA12 GLN 25 HB2 -0.09 -0.03 0.11 -0.04 2.15 2.10 2rpqA12 GLN 25 HB3 -0.09 0.04 0.12 -0.04 2.02 2.05 2rpqA12 GLN 25 HG2 -0.06 0.07 0.09 -0.04 2.40 2.46 2rpqA12 GLN 25 HG3 -0.10 0.02 0.13 -0.04 2.39 2.41 2rpqA12 GLN 25 HE21 -0.13 0.02 0.05 -0.04 6.97 6.88 2rpqA12 GLN 25 HE22 -0.75 0.00 0.06 -0.04 7.69 6.95 2rpqA12 ASP 26 H -0.01 -0.01 0.01 -0.55 8.40 7.84 2rpqA12 ASP 26 HA -0.01 0.19 0.63 -0.75 4.63 4.69 2rpqA12 ASP 26 HB2 0.00 -0.05 0.09 -0.04 2.71 2.71 2rpqA12 ASP 26 HB3 -0.00 0.05 0.08 -0.04 2.70 2.78 2rpqA12 GLY 27 H 0.00 0.01 -0.39 -0.55 8.43 7.50 2rpqA12 GLY 27 HA2 -0.00 0.11 0.07 -0.51 4.01 3.68 2rpqA12 GLY 27 HA3 -0.00 0.20 0.70 -0.51 4.01 4.39 2rpqA12 SER 28 H 0.01 -0.02 0.02 -0.55 8.46 7.91 2rpqA12 SER 28 HA -0.01 0.24 0.91 -0.75 4.49 4.88 2rpqA12 SER 28 HB2 0.01 -0.04 0.01 -0.04 3.95 3.89 2rpqA12 SER 28 HB3 -0.00 0.05 0.06 -0.04 3.93 4.00 2rpqA12 VAL 29 H -0.03 0.28 0.21 -0.55 8.24 8.15 2rpqA12 VAL 29 HA -0.06 0.22 1.01 -0.75 4.13 4.54 2rpqA12 VAL 29 HB -0.04 -0.01 -0.24 -0.04 2.12 1.78 2rpqA12 VAL 29 HG13 -0.04 0.02 -0.02 -0.04 0.97 0.88 2rpqA12 VAL 29 HG23 -0.09 0.00 -0.43 -0.04 0.95 0.39 2rpqA12 VAL 30 H -0.20 0.56 0.32 -0.55 8.24 8.37 2rpqA12 VAL 30 HA -0.21 0.17 0.94 -0.75 4.13 4.27 2rpqA12 VAL 30 HB -0.07 -0.00 -0.04 -0.04 2.12 1.97 2rpqA12 VAL 30 HG13 -0.51 -0.00 -0.06 -0.04 0.97 0.36 2rpqA12 VAL 30 HG23 -0.22 0.05 0.08 -0.04 0.95 0.81 2rpqA12 GLN 31 H -0.33 0.18 0.17 -0.55 8.47 7.94 2rpqA12 GLN 31 HA -0.39 0.21 1.11 -0.75 4.36 4.54 2rpqA12 GLN 31 HB2 -0.07 0.10 0.00 -0.04 2.15 2.14 2rpqA12 GLN 31 HB3 -0.14 -0.05 -0.11 -0.04 2.02 1.68 2rpqA12 GLN 31 HG2 -0.07 0.06 -0.06 -0.04 2.40 2.30 2rpqA12 GLN 31 HG3 -0.12 -0.05 0.04 -0.04 2.39 2.22 2rpqA12 GLN 31 HE21 -0.01 0.05 -0.09 -0.04 6.97 6.88 2rpqA12 GLN 31 HE22 0.01 -0.07 -0.25 -0.04 7.69 7.33 2rpqA12 PHE 32 H 0.12 0.82 0.44 -0.55 8.34 9.17 2rpqA12 PHE 32 HA 0.00 0.12 0.94 -0.75 4.62 4.92 2rpqA12 PHE 32 HB2 -0.01 -0.01 0.02 -0.04 3.15 3.10 2rpqA12 PHE 32 HB3 0.01 -0.02 -0.05 -0.04 3.06 2.96 2rpqA12 PHE 32 HD2 -0.02 0.07 -0.17 -0.04 7.28 7.12 2rpqA12 PHE 32 HE2 -0.07 -0.06 -0.14 -0.04 7.38 7.07 2rpqA12 PHE 32 HZ -0.38 -0.04 -0.09 -0.04 7.32 6.77 2rpqA12 LYS 33 H 0.12 0.17 0.17 -0.55 8.42 8.33 2rpqA12 LYS 33 HA 0.07 0.20 0.87 -0.75 4.32 4.70 2rpqA12 LYS 33 HB2 0.04 -0.01 0.07 -0.04 1.87 1.94 2rpqA12 LYS 33 HB3 0.04 -0.03 0.23 -0.04 1.79 1.99 2rpqA12 LYS 33 HG2 0.03 0.02 -0.21 -0.04 1.46 1.26 2rpqA12 LYS 33 HG3 0.04 0.03 -0.06 -0.04 1.46 1.43 2rpqA12 LYS 33 HD2 -0.05 -0.01 -0.05 -0.04 1.69 1.53 2rpqA12 LYS 33 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 2rpqA12 LYS 33 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 2rpqA12 LYS 33 HE3 -0.05 -0.02 -0.07 -0.04 2.99 2.81 2rpqA12 ILE 34 H 0.07 0.88 0.44 -0.55 8.25 9.09 2rpqA12 ILE 34 HA 0.04 0.09 0.70 -0.75 4.18 4.25 2rpqA12 ILE 34 HB 0.03 -0.02 -0.32 -0.04 1.89 1.54 2rpqA12 ILE 34 HG12 0.01 0.22 -0.20 -0.04 1.49 1.48 2rpqA12 ILE 34 HG13 0.01 -0.18 0.04 -0.04 1.21 1.03 2rpqA12 ILE 34 HG23 0.04 0.04 -0.19 -0.04 0.93 0.79 2rpqA12 ILE 34 HD13 -0.03 0.00 -0.22 -0.04 0.88 0.59 2rpqA12 LYS 35 H 0.03 0.11 0.18 -0.55 8.42 8.19 2rpqA12 LYS 35 HA 0.07 0.35 1.13 -0.75 4.32 5.11 2rpqA12 LYS 35 HB2 0.04 -0.03 0.14 -0.04 1.87 1.97 2rpqA12 LYS 35 HB3 0.06 -0.06 0.21 -0.04 1.79 1.96 2rpqA12 LYS 35 HG2 0.07 -0.00 -0.01 -0.04 1.46 1.47 2rpqA12 LYS 35 HG3 0.11 0.07 -0.01 -0.04 1.46 1.59 2rpqA12 LYS 35 HD2 0.03 0.03 -0.10 -0.04 1.69 1.62 2rpqA12 LYS 35 HD3 0.04 -0.07 -0.17 -0.04 1.68 1.44 2rpqA12 LYS 35 HE2 0.03 -0.04 0.04 -0.04 2.99 2.97 2rpqA12 LYS 35 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 2rpqA12 ARG 36 H 0.05 0.36 0.28 -0.55 8.46 8.60 2rpqA12 ARG 36 HA 0.03 0.10 0.16 -0.75 4.34 3.87 2rpqA12 ARG 36 HB2 0.02 0.13 0.23 -0.04 1.90 2.24 2rpqA12 ARG 36 HB3 0.04 -0.08 0.15 -0.04 1.80 1.86 2rpqA12 ARG 36 HG2 0.00 -0.02 -0.00 -0.04 1.67 1.61 2rpqA12 ARG 36 HG3 0.03 -0.00 -0.09 -0.04 1.67 1.56 2rpqA12 ARG 36 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.16 2rpqA12 ARG 36 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 2rpqA12 HIS 37 H 0.12 0.03 -0.07 -0.55 8.41 7.95 2rpqA12 HIS 37 HA -0.01 0.18 0.71 -0.75 4.63 4.77 2rpqA12 HIS 37 HB2 -0.00 -0.02 0.03 -0.04 3.26 3.23 2rpqA12 HIS 37 HB3 0.00 -0.03 0.00 -0.04 3.20 3.13 2rpqA12 HIS 37 HD2 -0.01 0.03 0.07 -0.04 6.97 7.02 2rpqA12 HIS 37 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.71 2rpqA12 THR 38 H 0.04 0.10 -0.36 -0.55 8.28 7.51 2rpqA12 THR 38 HA -0.06 0.02 0.38 -0.75 4.39 3.98 2rpqA12 THR 38 HB -0.01 0.12 0.04 -0.04 4.32 4.43 2rpqA12 THR 38 HG23 -0.02 0.03 0.00 -0.04 1.22 1.19 2rpqA12 PRO 39 HA -0.06 0.21 0.64 -0.51 4.44 4.72 2rpqA12 PRO 39 HB2 -0.05 -0.07 0.11 -0.04 2.28 2.23 2rpqA12 PRO 39 HB3 -0.08 0.14 0.16 -0.04 2.02 2.20 2rpqA12 PRO 39 HG2 -0.05 -0.13 0.06 -0.04 2.03 1.86 2rpqA12 PRO 39 HG3 -0.07 0.08 0.09 -0.04 2.03 2.08 2rpqA12 PRO 39 HD2 -0.06 0.03 0.24 -0.04 3.68 3.85 2rpqA12 PRO 39 HD3 -0.13 0.26 0.24 -0.04 3.65 3.97 2rpqA12 LEU 40 H -0.04 0.34 0.16 -0.55 8.37 8.29 2rpqA12 LEU 40 HA -0.04 0.08 0.42 -0.75 4.35 4.06 2rpqA12 LEU 40 HB2 0.04 -0.03 0.01 -0.04 1.64 1.62 2rpqA12 LEU 40 HB3 -0.01 0.07 -0.01 -0.04 1.64 1.64 2rpqA12 LEU 40 HG -0.01 0.14 0.03 -0.04 1.64 1.77 2rpqA12 LEU 40 HD13 0.14 -0.02 -0.27 -0.04 0.93 0.73 2rpqA12 LEU 40 HD23 0.00 0.07 -0.18 -0.04 0.89 0.74 2rpqA12 SER 41 H -0.04 0.24 -0.17 -0.55 8.46 7.94 2rpqA12 SER 41 HA -0.07 0.01 0.46 -0.75 4.49 4.14 2rpqA12 SER 41 HB2 -0.05 0.00 0.03 -0.04 3.95 3.89 2rpqA12 SER 41 HB3 -0.05 0.04 0.07 -0.04 3.93 3.96 2rpqA12 LYS 42 H -0.05 0.41 -0.46 -0.55 8.42 7.76 2rpqA12 LYS 42 HA -0.03 0.06 0.47 -0.75 4.32 4.06 2rpqA12 LYS 42 HB2 -0.05 0.13 0.05 -0.04 1.87 1.96 2rpqA12 LYS 42 HB3 -0.03 -0.00 -0.05 -0.04 1.79 1.67 2rpqA12 LYS 42 HG2 -0.04 0.03 0.04 -0.04 1.46 1.45 2rpqA12 LYS 42 HG3 -0.02 0.01 0.02 -0.04 1.46 1.43 2rpqA12 LYS 42 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.54 2rpqA12 LYS 42 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.64 2rpqA12 LYS 42 HE2 -0.00 0.03 0.00 -0.04 2.99 2.98 2rpqA12 LYS 42 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.94 2rpqA12 LEU 43 H -0.13 0.30 -0.16 -0.55 8.37 7.83 2rpqA12 LEU 43 HA -0.33 0.06 0.48 -0.75 4.35 3.81 2rpqA12 LEU 43 HB2 -2.14 0.01 -0.06 -0.04 1.64 -0.59 2rpqA12 LEU 43 HB3 -0.58 0.02 -0.04 -0.04 1.64 1.00 2rpqA12 LEU 43 HG -0.12 0.10 0.00 -0.04 1.64 1.57 2rpqA12 LEU 43 HD13 -0.40 -0.01 -0.21 -0.04 0.93 0.27 2rpqA12 LEU 43 HD23 -0.12 -0.02 -0.02 -0.04 0.89 0.68 2rpqA12 MET 44 H -0.05 0.35 -0.27 -0.55 8.47 7.95 2rpqA12 MET 44 HA 0.24 0.04 0.45 -0.75 4.52 4.50 2rpqA12 MET 44 HB2 -0.22 0.01 0.02 -0.04 2.15 1.92 2rpqA12 MET 44 HB3 -0.08 0.13 0.12 -0.04 2.03 2.16 2rpqA12 MET 44 HG2 -0.20 -0.02 -0.03 -0.04 2.63 2.34 2rpqA12 MET 44 HG3 -0.07 0.00 -0.22 -0.04 2.56 2.23 2rpqA12 MET 44 HE3 -1.02 -0.01 -0.06 -0.04 2.10 0.97 2rpqA12 LYS 45 H -0.01 0.49 -0.17 -0.55 8.42 8.17 2rpqA12 LYS 45 HA 0.02 0.03 0.47 -0.75 4.32 4.08 2rpqA12 LYS 45 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.93 2rpqA12 LYS 45 HB3 -0.00 0.15 0.21 -0.04 1.79 2.11 2rpqA12 LYS 45 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 2rpqA12 LYS 45 HG3 0.02 0.02 -0.21 -0.04 1.46 1.25 2rpqA12 LYS 45 HD2 0.01 -0.04 0.07 -0.04 1.69 1.69 2rpqA12 LYS 45 HD3 0.00 -0.00 0.01 -0.04 1.68 1.64 2rpqA12 LYS 45 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2rpqA12 LYS 45 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.87 2rpqA12 ALA 46 H 0.04 0.51 -0.16 -0.55 8.40 8.25 2rpqA12 ALA 46 HA 0.11 0.04 0.47 -0.75 4.34 4.21 2rpqA12 ALA 46 HB3 0.15 0.03 0.10 -0.04 1.41 1.66 2rpqA12 TYR 47 H 0.32 0.71 -0.14 -0.55 8.29 8.63 2rpqA12 TYR 47 HA 0.30 0.02 0.53 -0.75 4.56 4.65 2rpqA12 TYR 47 HB2 0.40 0.14 0.07 -0.04 3.06 3.63 2rpqA12 TYR 47 HB3 0.20 0.18 0.11 -0.04 2.98 3.42 2rpqA12 TYR 47 HD2 0.28 0.02 -0.03 -0.04 7.15 7.37 2rpqA12 TYR 47 HE2 0.20 0.03 -0.18 -0.04 6.85 6.85 2rpqA12 CYS 48 H 0.13 0.42 -0.40 -0.55 8.50 8.12 2rpqA12 CYS 48 HA -0.07 -0.25 0.64 -0.75 4.58 4.14 2rpqA12 CYS 48 HB2 0.02 0.18 0.12 -0.04 2.97 3.25 2rpqA12 CYS 48 HB3 -0.02 0.03 0.02 -0.04 2.97 2.97 2rpqA12 GLU 49 H 0.08 0.27 -0.13 -0.55 8.60 8.27 2rpqA12 GLU 49 HA 0.03 0.08 0.77 -0.75 4.29 4.42 2rpqA12 GLU 49 HB2 0.08 0.08 0.21 -0.04 2.09 2.42 2rpqA12 GLU 49 HB3 0.04 -0.02 0.02 -0.04 1.99 1.99 2rpqA12 GLU 49 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 2rpqA12 GLU 49 HG3 0.05 0.06 0.03 -0.04 2.34 2.45 2rpqA12 ARG 50 H 0.12 0.55 0.04 -0.55 8.46 8.62 2rpqA12 ARG 50 HA 0.04 0.11 0.63 -0.75 4.34 4.37 2rpqA12 ARG 50 HB2 0.14 0.02 0.15 -0.04 1.90 2.17 2rpqA12 ARG 50 HB3 0.07 -0.03 -0.01 -0.04 1.80 1.79 2rpqA12 ARG 50 HG2 0.04 0.02 -0.01 -0.04 1.67 1.68 2rpqA12 ARG 50 HG3 0.08 0.00 0.02 -0.04 1.67 1.73 2rpqA12 ARG 50 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 2rpqA12 ARG 50 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 2rpqA12 GLN 51 H 0.03 0.60 0.18 -0.55 8.47 8.73 2rpqA12 GLN 51 HA 0.00 0.17 0.80 -0.75 4.36 4.58 2rpqA12 GLN 51 HB2 0.29 -0.06 -0.07 -0.04 2.15 2.27 2rpqA12 GLN 51 HB3 0.18 -0.03 -0.12 -0.04 2.02 2.00 2rpqA12 GLN 51 HG2 0.06 0.05 -0.47 -0.04 2.40 2.00 2rpqA12 GLN 51 HG3 0.07 -0.05 -0.14 -0.04 2.39 2.23 2rpqA12 GLN 51 HE21 0.02 0.44 0.13 -0.04 6.97 7.53 2rpqA12 GLN 51 HE22 0.01 -0.08 0.04 -0.04 7.69 7.62 2rpqA12 GLY 52 H -0.50 0.62 0.20 -0.55 8.43 8.20 2rpqA12 GLY 52 HA2 -0.40 0.17 0.80 -0.51 4.01 4.08 2rpqA12 GLY 52 HA3 -1.20 -0.02 0.19 -0.51 4.01 2.48 2rpqA12 LEU 53 H -0.25 0.12 0.03 -0.55 8.37 7.72 2rpqA12 LEU 53 HA -0.09 -0.03 0.36 -0.75 4.35 3.84 2rpqA12 LEU 53 HB2 -0.04 -0.02 -0.08 -0.04 1.64 1.46 2rpqA12 LEU 53 HB3 -0.04 0.37 0.13 -0.04 1.64 2.06 2rpqA12 LEU 53 HG -0.09 -0.20 -0.29 -0.04 1.64 1.03 2rpqA12 LEU 53 HD13 -0.06 0.03 -0.48 -0.04 0.93 0.38 2rpqA12 LEU 53 HD23 -0.01 0.11 -0.35 -0.04 0.89 0.60 2rpqA12 SER 54 H -0.09 0.76 0.51 -0.55 8.46 9.10 2rpqA12 SER 54 HA -0.03 0.14 0.80 -0.75 4.49 4.65 2rpqA12 SER 54 HB2 -0.03 0.10 0.23 -0.04 3.95 4.21 2rpqA12 SER 54 HB3 -0.02 -0.17 0.04 -0.04 3.93 3.73 2rpqA12 MET 55 H -0.03 0.26 0.03 -0.55 8.47 8.18 2rpqA12 MET 55 HA -0.04 0.13 0.52 -0.75 4.52 4.37 2rpqA12 MET 55 HB2 -0.04 0.03 0.09 -0.04 2.15 2.19 2rpqA12 MET 55 HB3 -0.03 0.03 0.05 -0.04 2.03 2.04 2rpqA12 MET 55 HG2 -0.02 -0.01 0.09 -0.04 2.63 2.64 2rpqA12 MET 55 HG3 -0.02 0.02 -0.07 -0.04 2.56 2.44 2rpqA12 MET 55 HE3 -0.02 0.01 0.00 -0.04 2.10 2.06 2rpqA12 ARG 56 H -0.02 0.02 -0.31 -0.55 8.46 7.60 2rpqA12 ARG 56 HA -0.00 0.19 0.64 -0.75 4.34 4.42 2rpqA12 ARG 56 HB2 0.00 0.02 0.11 -0.04 1.90 1.99 2rpqA12 ARG 56 HB3 -0.01 -0.02 0.02 -0.04 1.80 1.75 2rpqA12 ARG 56 HG2 -0.01 -0.07 -0.04 -0.04 1.67 1.51 2rpqA12 ARG 56 HG3 -0.00 0.05 -0.18 -0.04 1.67 1.50 2rpqA12 ARG 56 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 2rpqA12 ARG 56 HD3 -0.00 0.03 -0.02 -0.04 3.22 3.19 2rpqA12 GLN 57 H -0.01 0.33 -0.40 -0.55 8.47 7.84 2rpqA12 GLN 57 HA 0.01 0.10 0.69 -0.75 4.36 4.40 2rpqA12 GLN 57 HB2 -0.03 0.19 0.22 -0.04 2.15 2.49 2rpqA12 GLN 57 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.97 2rpqA12 GLN 57 HG2 -0.00 0.02 0.03 -0.04 2.40 2.40 2rpqA12 GLN 57 HG3 -0.01 -0.09 -0.03 -0.04 2.39 2.22 2rpqA12 GLN 57 HE21 -0.02 0.01 0.02 -0.04 6.97 6.93 2rpqA12 GLN 57 HE22 -0.01 -0.04 0.03 -0.04 7.69 7.62 2rpqA12 ILE 58 H 0.02 0.21 -0.11 -0.55 8.25 7.83 2rpqA12 ILE 58 HA 0.13 0.24 0.93 -0.75 4.18 4.72 2rpqA12 ILE 58 HB 0.38 -0.02 -0.11 -0.04 1.89 2.10 2rpqA12 ILE 58 HG12 -0.11 -0.07 -0.08 -0.04 1.49 1.19 2rpqA12 ILE 58 HG13 -0.04 0.10 -0.03 -0.04 1.21 1.20 2rpqA12 ILE 58 HG23 0.15 0.00 -0.21 -0.04 0.93 0.83 2rpqA12 ILE 58 HD13 0.06 -0.02 -0.10 -0.04 0.88 0.78 2rpqA12 ARG 59 H 0.22 0.54 0.34 -0.55 8.46 9.00 2rpqA12 ARG 59 HA -0.00 0.08 0.60 -0.75 4.34 4.27 2rpqA12 ARG 59 HB2 0.14 0.03 0.02 -0.04 1.90 2.05 2rpqA12 ARG 59 HB3 0.08 0.01 0.09 -0.04 1.80 1.93 2rpqA12 ARG 59 HG2 0.04 0.05 -0.34 -0.04 1.67 1.38 2rpqA12 ARG 59 HG3 0.04 -0.03 -0.05 -0.04 1.67 1.59 2rpqA12 ARG 59 HD2 -0.02 -0.05 0.03 -0.04 3.22 3.15 2rpqA12 ARG 59 HD3 -0.03 -0.06 0.12 -0.04 3.22 3.20 2rpqA12 PHE 60 H 0.13 0.18 0.17 -0.55 8.34 8.27 2rpqA12 PHE 60 HA 0.09 0.23 0.81 -0.75 4.62 4.99 2rpqA12 PHE 60 HB2 0.03 -0.01 0.01 -0.04 3.15 3.15 2rpqA12 PHE 60 HB3 0.04 0.05 -0.07 -0.04 3.06 3.04 2rpqA12 PHE 60 HD2 0.04 0.01 -0.37 -0.04 7.28 6.92 2rpqA12 PHE 60 HE2 0.06 0.00 -0.19 -0.04 7.38 7.21 2rpqA12 PHE 60 HZ -0.04 -0.01 -0.22 -0.04 7.32 7.01 2rpqA12 ARG 61 H 0.17 0.83 0.39 -0.55 8.46 9.29 2rpqA12 ARG 61 HA 0.14 0.18 0.85 -0.75 4.34 4.76 2rpqA12 ARG 61 HB2 0.13 0.02 -0.14 -0.04 1.90 1.87 2rpqA12 ARG 61 HB3 0.08 -0.13 -0.33 -0.04 1.80 1.38 2rpqA12 ARG 61 HG2 0.03 0.03 -0.51 -0.04 1.67 1.19 2rpqA12 ARG 61 HG3 0.12 -0.03 -0.49 -0.04 1.67 1.22 2rpqA12 ARG 61 HD2 0.13 -0.01 -0.25 -0.04 3.22 3.05 2rpqA12 ARG 61 HD3 -0.04 0.00 -0.34 -0.04 3.22 2.80 2rpqA12 PHE 62 H 0.19 0.88 0.20 -0.55 8.34 9.06 2rpqA12 PHE 62 HA 0.01 0.11 0.98 -0.75 4.62 4.97 2rpqA12 PHE 62 HB2 0.02 -0.04 0.02 -0.04 3.15 3.11 2rpqA12 PHE 62 HB3 0.02 0.05 0.14 -0.04 3.06 3.22 2rpqA12 PHE 62 HD2 0.01 -0.04 0.09 -0.04 7.28 7.29 2rpqA12 PHE 62 HE2 0.00 0.06 0.05 -0.04 7.38 7.45 2rpqA12 PHE 62 HZ 0.00 -0.02 -0.09 -0.04 7.32 7.18 2rpqA12 ASP 63 H 0.02 0.20 0.07 -0.55 8.40 8.15 2rpqA12 ASP 63 HA -0.10 0.03 0.34 -0.75 4.63 4.15 2rpqA12 ASP 63 HB2 -0.59 0.01 -0.00 -0.04 2.71 2.09 2rpqA12 ASP 63 HB3 -0.51 0.09 0.05 -0.04 2.70 2.28 2rpqA12 GLY 64 H -0.01 0.03 -0.24 -0.55 8.43 7.67 2rpqA12 GLY 64 HA2 -0.01 -0.02 0.19 -0.51 4.01 3.66 2rpqA12 GLY 64 HA3 -0.04 0.12 0.49 -0.51 4.01 4.07 2rpqA12 GLN 65 H -0.02 0.48 -0.42 -0.55 8.47 7.97 2rpqA12 GLN 65 HA -0.03 0.19 0.91 -0.75 4.36 4.68 2rpqA12 GLN 65 HB2 0.01 0.07 0.08 -0.04 2.15 2.27 2rpqA12 GLN 65 HB3 0.01 0.02 0.03 -0.04 2.02 2.04 2rpqA12 GLN 65 HG2 -0.03 0.02 -0.10 -0.04 2.40 2.24 2rpqA12 GLN 65 HG3 -0.06 0.09 -0.15 -0.04 2.39 2.23 2rpqA12 GLN 65 HE21 -0.04 0.06 0.00 -0.04 6.97 6.95 2rpqA12 GLN 65 HE22 -0.01 -0.06 0.00 -0.04 7.69 7.59 2rpqA12 PRO 66 HA 0.06 0.17 0.69 -0.51 4.44 4.85 2rpqA12 PRO 66 HB2 0.01 -0.03 0.05 -0.04 2.28 2.26 2rpqA12 PRO 66 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 2rpqA12 PRO 66 HG2 -0.04 0.02 0.06 -0.04 2.03 2.03 2rpqA12 PRO 66 HG3 -0.05 0.04 0.02 -0.04 2.03 2.00 2rpqA12 PRO 66 HD2 -0.02 0.09 0.24 -0.04 3.68 3.95 2rpqA12 PRO 66 HD3 -0.06 0.23 0.11 -0.04 3.65 3.88 2rpqA12 ILE 67 H 0.11 0.55 0.33 -0.55 8.25 8.69 2rpqA12 ILE 67 HA 0.07 0.13 0.82 -0.75 4.18 4.44 2rpqA12 ILE 67 HB 0.07 -0.03 -0.00 -0.04 1.89 1.89 2rpqA12 ILE 67 HG12 0.18 -0.01 -0.36 -0.04 1.49 1.26 2rpqA12 ILE 67 HG13 0.20 -0.04 -0.19 -0.04 1.21 1.13 2rpqA12 ILE 67 HG23 0.14 0.02 -0.10 -0.04 0.93 0.95 2rpqA12 ILE 67 HD13 0.14 0.00 -0.21 -0.04 0.88 0.77 2rpqA12 ASN 68 H 0.03 0.11 0.14 -0.55 8.53 8.27 2rpqA12 ASN 68 HA -0.01 0.23 0.81 -0.75 4.76 5.03 2rpqA12 ASN 68 HB2 -0.00 -0.06 0.03 -0.04 2.88 2.80 2rpqA12 ASN 68 HB3 -0.01 -0.05 0.11 -0.04 2.79 2.80 2rpqA12 ASN 68 HD21 0.01 -0.05 0.01 -0.04 7.03 6.96 2rpqA12 ASN 68 HD22 0.01 0.09 -0.04 -0.04 7.74 7.76 2rpqA12 GLU 69 H -0.05 0.21 0.16 -0.55 8.60 8.38 2rpqA12 GLU 69 HA -0.05 0.09 0.42 -0.75 4.29 3.99 2rpqA12 GLU 69 HB2 -0.06 0.01 0.15 -0.04 2.09 2.15 2rpqA12 GLU 69 HB3 -0.06 -0.01 0.04 -0.04 1.99 1.92 2rpqA12 GLU 69 HG2 -0.15 -0.03 -0.00 -0.04 2.34 2.12 2rpqA12 GLU 69 HG3 -0.18 0.02 0.02 -0.04 2.34 2.16 2rpqA12 THR 70 H -0.03 0.05 -0.16 -0.55 8.28 7.59 2rpqA12 THR 70 HA -0.03 0.14 0.63 -0.75 4.39 4.38 2rpqA12 THR 70 HB -0.02 -0.00 0.02 -0.04 4.32 4.28 2rpqA12 THR 70 HG23 -0.02 0.01 0.08 -0.04 1.22 1.26 2rpqA12 ASP 71 H -0.01 0.23 -0.50 -0.55 8.40 7.58 2rpqA12 ASP 71 HA -0.01 0.08 0.42 -0.75 4.63 4.37 2rpqA12 ASP 71 HB2 0.01 0.25 0.11 -0.04 2.71 3.03 2rpqA12 ASP 71 HB3 -0.00 -0.05 0.14 -0.04 2.70 2.74 2rpqA12 THR 72 H -0.02 0.08 0.17 -0.55 8.28 7.96 2rpqA12 THR 72 HA -0.02 0.33 0.46 -0.75 4.39 4.41 2rpqA12 THR 72 HB -0.00 0.07 0.12 -0.04 4.32 4.47 2rpqA12 THR 72 HG23 -0.00 0.06 -0.01 -0.04 1.22 1.22 2rpqA12 PRO 73 HA -0.06 0.08 0.54 -0.51 4.44 4.49 2rpqA12 PRO 73 HB2 -0.00 0.02 0.06 -0.04 2.28 2.31 2rpqA12 PRO 73 HB3 -0.02 0.09 0.07 -0.04 2.02 2.11 2rpqA12 PRO 73 HG2 0.01 0.20 0.06 -0.04 2.03 2.25 2rpqA12 PRO 73 HG3 -0.02 0.07 0.03 -0.04 2.03 2.06 2rpqA12 PRO 73 HD2 -0.00 0.09 0.24 -0.04 3.68 3.97 2rpqA12 PRO 73 HD3 -0.02 0.23 0.20 -0.04 3.65 4.02 2rpqA12 ALA 74 H -0.01 0.13 -0.15 -0.55 8.40 7.82 2rpqA12 ALA 74 HA -0.02 0.16 0.49 -0.75 4.34 4.22 2rpqA12 ALA 74 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 2rpqA12 GLN 75 H -0.02 0.03 -0.16 -0.55 8.47 7.77 2rpqA12 GLN 75 HA 0.03 0.12 0.39 -0.75 4.36 4.14 2rpqA12 GLN 75 HB2 -0.02 -0.07 0.16 -0.04 2.15 2.18 2rpqA12 GLN 75 HB3 0.02 0.07 -0.01 -0.04 2.02 2.06 2rpqA12 GLN 75 HG2 0.03 0.08 0.05 -0.04 2.40 2.52 2rpqA12 GLN 75 HG3 0.01 -0.05 0.05 -0.04 2.39 2.36 2rpqA12 GLN 75 HE21 0.02 0.03 0.02 -0.04 6.97 6.99 2rpqA12 GLN 75 HE22 0.02 0.01 0.02 -0.04 7.69 7.70 2rpqA12 LEU 76 H -0.15 0.28 -0.24 -0.55 8.37 7.72 2rpqA12 LEU 76 HA -1.16 0.13 0.62 -0.75 4.35 3.18 2rpqA12 LEU 76 HB2 -0.24 -0.07 -0.02 -0.04 1.64 1.26 2rpqA12 LEU 76 HB3 -0.20 0.07 0.03 -0.04 1.64 1.50 2rpqA12 LEU 76 HG -0.30 0.01 -0.11 -0.04 1.64 1.20 2rpqA12 LEU 76 HD13 -0.59 0.00 0.03 -0.04 0.93 0.33 2rpqA12 LEU 76 HD23 -0.09 -0.02 -0.13 -0.04 0.89 0.60 2rpqA12 GLU 77 H -0.14 0.11 -0.55 -0.55 8.60 7.47 2rpqA12 GLU 77 HA -0.05 0.07 0.35 -0.75 4.29 3.91 2rpqA12 GLU 77 HB2 0.00 0.07 0.01 -0.04 2.09 2.14 2rpqA12 GLU 77 HB3 0.02 -0.06 0.14 -0.04 1.99 2.04 2rpqA12 GLU 77 HG2 0.04 0.09 0.02 -0.04 2.34 2.44 2rpqA12 GLU 77 HG3 0.08 0.03 -0.34 -0.04 2.34 2.07 2rpqA12 MET 78 H -0.09 0.44 0.02 -0.55 8.47 8.29 2rpqA12 MET 78 HA -0.06 -0.00 0.39 -0.75 4.52 4.09 2rpqA12 MET 78 HB2 -0.05 -0.04 0.08 -0.04 2.15 2.11 2rpqA12 MET 78 HB3 -0.03 0.03 -0.11 -0.04 2.03 1.87 2rpqA12 MET 78 HG2 -0.08 0.00 -0.08 -0.04 2.63 2.43 2rpqA12 MET 78 HG3 -0.12 -0.02 -0.11 -0.04 2.56 2.28 2rpqA12 MET 78 HE3 -0.03 0.02 -0.16 -0.04 2.10 1.89 2rpqA12 GLU 79 H -0.02 0.20 0.18 -0.55 8.60 8.41 2rpqA12 GLU 79 HA -0.01 0.15 0.64 -0.75 4.29 4.32 2rpqA12 GLU 79 HB2 -0.00 0.03 -0.05 -0.04 2.09 2.02 2rpqA12 GLU 79 HB3 -0.01 -0.18 0.15 -0.04 1.99 1.91 2rpqA12 GLU 79 HG2 -0.01 0.08 -0.10 -0.04 2.34 2.27 2rpqA12 GLU 79 HG3 -0.01 0.20 -0.43 -0.04 2.34 2.06 2rpqA12 ASP 80 H -0.01 0.18 0.13 -0.55 8.40 8.15 2rpqA12 ASP 80 HA 0.00 -0.05 0.43 -0.75 4.63 4.26 2rpqA12 ASP 80 HB2 -0.00 0.01 0.17 -0.04 2.71 2.84 2rpqA12 ASP 80 HB3 -0.01 0.03 0.18 -0.04 2.70 2.85 2rpqA12 GLU 81 H 0.00 0.02 -0.40 -0.55 8.60 7.68 2rpqA12 GLU 81 HA 0.01 0.25 0.46 -0.75 4.29 4.26 2rpqA12 GLU 81 HB2 0.00 -0.07 0.11 -0.04 2.09 2.10 2rpqA12 GLU 81 HB3 0.00 0.03 0.02 -0.04 1.99 2.00 2rpqA12 GLU 81 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 2rpqA12 GLU 81 HG3 0.01 -0.11 -0.30 -0.04 2.34 1.90 2rpqA12 ASP 82 H 0.00 0.50 0.26 -0.55 8.40 8.61 2rpqA12 ASP 82 HA -0.00 0.19 0.89 -0.75 4.63 4.95 2rpqA12 ASP 82 HB2 -0.02 -0.09 0.17 -0.04 2.71 2.73 2rpqA12 ASP 82 HB3 -0.03 -0.05 -0.02 -0.04 2.70 2.56 2rpqA12 THR 83 H 0.00 0.26 0.20 -0.55 8.28 8.18 2rpqA12 THR 83 HA -0.03 0.20 0.90 -0.75 4.39 4.72 2rpqA12 THR 83 HB 0.02 -0.02 0.08 -0.04 4.32 4.36 2rpqA12 THR 83 HG23 -0.01 -0.02 -0.17 -0.04 1.22 0.98 2rpqA12 ILE 84 H -0.08 0.66 0.38 -0.55 8.25 8.66 2rpqA12 ILE 84 HA -0.01 0.17 0.91 -0.75 4.18 4.49 2rpqA12 ILE 84 HB -0.33 -0.01 0.10 -0.04 1.89 1.61 2rpqA12 ILE 84 HG12 -0.10 0.07 -0.10 -0.04 1.49 1.32 2rpqA12 ILE 84 HG13 -0.11 -0.04 -0.31 -0.04 1.21 0.71 2rpqA12 ILE 84 HG23 -0.30 0.02 -0.07 -0.04 0.93 0.54 2rpqA12 ILE 84 HD13 -0.15 -0.02 -0.15 -0.04 0.88 0.51 2rpqA12 ASP 85 H 0.02 0.53 0.36 -0.55 8.40 8.76 2rpqA12 ASP 85 HA -0.01 0.28 1.01 -0.75 4.63 5.15 2rpqA12 ASP 85 HB2 0.08 -0.08 0.06 -0.04 2.71 2.73 2rpqA12 ASP 85 HB3 0.07 0.09 0.03 -0.04 2.70 2.86 2rpqA12 VAL 86 H 0.05 0.60 0.32 -0.55 8.24 8.65 2rpqA12 VAL 86 HA 0.22 0.20 0.95 -0.75 4.13 4.75 2rpqA12 VAL 86 HB 0.07 0.04 -0.21 -0.04 2.12 1.98 2rpqA12 VAL 86 HG13 0.15 -0.04 -0.19 -0.04 0.97 0.85 2rpqA12 VAL 86 HG23 0.36 0.00 -0.17 -0.04 0.95 1.10 2rpqA12 PHE 87 H 0.30 0.76 0.35 -0.55 8.34 9.20 2rpqA12 PHE 87 HA 0.07 0.11 0.89 -0.75 4.62 4.92 2rpqA12 PHE 87 HB2 0.07 -0.02 -0.15 -0.04 3.15 3.00 2rpqA12 PHE 87 HB3 0.07 -0.01 -0.07 -0.04 3.06 3.01 2rpqA12 PHE 87 HD2 0.04 0.02 -0.17 -0.04 7.28 7.13 2rpqA12 PHE 87 HE2 0.02 0.01 -0.01 -0.04 7.38 7.36 2rpqA12 PHE 87 HZ 0.02 -0.01 -0.00 -0.04 7.32 7.28 2rpqA12 GLN 88 H -0.49 0.13 0.13 -0.55 8.47 7.70 2rpqA12 GLN 88 HA 0.03 0.17 0.63 -0.75 4.36 4.44 2rpqA12 GLN 88 HB2 -0.10 -0.11 0.11 -0.04 2.15 2.01 2rpqA12 GLN 88 HB3 -0.23 -0.04 0.20 -0.04 2.02 1.91 2rpqA12 GLN 88 HG2 -0.05 -0.09 0.02 -0.04 2.40 2.24 2rpqA12 GLN 88 HG3 -0.03 0.23 -0.13 -0.04 2.39 2.41 2rpqA12 GLN 88 HE21 0.01 0.37 -0.08 -0.04 6.97 7.23 2rpqA12 GLN 88 HE22 0.01 -0.14 0.05 -0.04 7.69 7.57 2rpqA12 GLN 89 H 0.07 0.66 0.28 -0.55 8.47 8.94 2rpqA12 GLN 89 HA 0.13 0.07 0.64 -0.75 4.36 4.45 2rpqA12 GLN 89 HB2 0.05 0.30 0.02 -0.04 2.15 2.48 2rpqA12 GLN 89 HB3 0.06 -0.18 0.17 -0.04 2.02 2.03 2rpqA12 GLN 89 HG2 0.12 0.07 -0.20 -0.04 2.40 2.34 2rpqA12 GLN 89 HG3 0.07 -0.00 -0.19 -0.04 2.39 2.23 2rpqA12 GLN 89 HE21 0.29 0.22 -0.43 -0.04 6.97 7.01 2rpqA12 GLN 89 HE22 0.23 -0.04 -0.22 -0.04 7.69 7.62 2rpqA12 GLN 90 H 0.04 0.12 0.15 -0.55 8.47 8.23 2rpqA12 GLN 90 HA 0.02 0.01 0.36 -0.75 4.36 4.00 2rpqA12 GLN 90 HB2 0.01 0.13 0.09 -0.04 2.15 2.34 2rpqA12 GLN 90 HB3 0.01 -0.03 0.17 -0.04 2.02 2.13 2rpqA12 GLN 90 HG2 0.02 0.17 -0.10 -0.04 2.40 2.44 2rpqA12 GLN 90 HG3 0.01 -0.06 -0.08 -0.04 2.39 2.22 2rpqA12 GLN 90 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2rpqA12 GLN 90 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 2rpqA12 THR 91 H 0.05 -0.03 -0.08 -0.55 8.28 7.66 2rpqA12 THR 91 HA 0.04 0.06 0.38 -0.75 4.39 4.11 2rpqA12 THR 91 HB 0.05 0.01 0.04 -0.04 4.32 4.38 2rpqA12 THR 91 HG23 0.10 -0.01 -0.02 -0.04 1.22 1.25 2rpqA12 GLY 92 H 0.02 0.04 0.10 -0.55 8.43 8.05 2rpqA12 GLY 92 HA2 0.01 0.18 0.66 -0.51 4.01 4.36 2rpqA12 GLY 92 HA3 0.01 -0.04 0.39 -0.51 4.01 3.86 2rpqA12 GLY 93 H 0.01 0.19 0.05 -0.55 8.43 8.14 2rpqA12 GLY 93 HA2 0.01 0.13 0.26 -0.51 4.01 3.91 2rpqA12 GLY 93 HA3 0.01 0.09 0.16 -0.51 4.01 3.77