============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 13 0.900 16.153 -8.716 -2.009 -99.200 -91.000 PHE 29 1.000 -3.492 12.183 3.656 -99.200 -91.000 PHE 38 1.000 -23.517 -8.716 6.065 -99.200 -91.000 TYR 51 0.840 -10.996 5.647 -7.857 -99.200 -91.000 PHE 83 1.000 -12.759 -0.196 5.252 -99.200 -91.000 PHE 105 1.000 9.749 -2.065 -2.741 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v5qA12 GLY 1 HA2 -0.00 -0.10 0.20 -0.51 4.01 3.60 1v5qA12 GLY 1 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.60 1v5qA12 SER 2 H -0.00 0.11 -0.05 -0.55 8.46 7.98 1v5qA12 SER 2 HA -0.00 0.01 0.40 -0.75 4.49 4.14 1v5qA12 SER 2 HB2 -0.00 0.22 -0.33 -0.04 3.95 3.80 1v5qA12 SER 2 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.88 1v5qA12 SER 3 H -0.00 0.28 0.12 -0.55 8.46 8.31 1v5qA12 SER 3 HA -0.00 0.09 0.58 -0.75 4.49 4.40 1v5qA12 SER 3 HB2 -0.00 -0.09 -0.27 -0.04 3.95 3.54 1v5qA12 SER 3 HB3 -0.00 0.01 -0.06 -0.04 3.93 3.83 1v5qA12 GLY 4 H -0.00 0.26 0.19 -0.55 8.43 8.34 1v5qA12 GLY 4 HA2 -0.00 0.17 0.69 -0.51 4.01 4.36 1v5qA12 GLY 4 HA3 -0.00 0.03 0.28 -0.51 4.01 3.81 1v5qA12 SER 5 H -0.00 0.26 0.12 -0.55 8.46 8.29 1v5qA12 SER 5 HA -0.00 0.14 0.82 -0.75 4.49 4.69 1v5qA12 SER 5 HB2 -0.00 0.00 -0.20 -0.04 3.95 3.70 1v5qA12 SER 5 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 1v5qA12 SER 6 H -0.00 0.24 0.04 -0.55 8.46 8.19 1v5qA12 SER 6 HA -0.00 0.13 0.69 -0.75 4.49 4.55 1v5qA12 SER 6 HB2 -0.00 -0.05 -0.27 -0.04 3.95 3.58 1v5qA12 SER 6 HB3 -0.00 -0.00 0.06 -0.04 3.93 3.94 1v5qA12 GLY 7 H -0.00 0.26 0.09 -0.55 8.43 8.23 1v5qA12 GLY 7 HA2 -0.00 0.12 0.57 -0.51 4.01 4.18 1v5qA12 GLY 7 HA3 -0.00 0.02 0.38 -0.51 4.01 3.89 1v5qA12 ALA 8 H -0.00 0.11 0.16 -0.55 8.40 8.12 1v5qA12 ALA 8 HA -0.00 0.23 0.86 -0.75 4.34 4.67 1v5qA12 ALA 8 HB3 0.00 0.00 0.07 -0.04 1.41 1.43 1v5qA12 GLY 9 H 0.00 0.07 0.03 -0.55 8.43 7.99 1v5qA12 GLY 9 HA2 0.00 -0.03 0.37 -0.51 4.01 3.84 1v5qA12 GLY 9 HA3 0.00 0.23 0.83 -0.51 4.01 4.56 1v5qA12 GLN 10 H 0.00 0.11 0.17 -0.55 8.47 8.20 1v5qA12 GLN 10 HA 0.01 0.18 0.80 -0.75 4.36 4.59 1v5qA12 GLN 10 HB2 0.01 0.05 0.04 -0.04 2.15 2.21 1v5qA12 GLN 10 HB3 0.01 -0.02 0.09 -0.04 2.02 2.05 1v5qA12 GLN 10 HG2 0.00 -0.03 0.22 -0.04 2.40 2.55 1v5qA12 GLN 10 HG3 0.00 0.04 0.01 -0.04 2.39 2.40 1v5qA12 GLN 10 HE21 0.00 0.01 0.07 -0.04 6.97 7.02 1v5qA12 GLN 10 HE22 0.00 0.01 0.05 -0.04 7.69 7.71 1v5qA12 VAL 11 H 0.02 0.34 0.25 -0.55 8.24 8.29 1v5qA12 VAL 11 HA 0.00 0.05 0.48 -0.75 4.13 3.91 1v5qA12 VAL 11 HB 0.00 0.10 -0.29 -0.04 2.12 1.89 1v5qA12 VAL 11 HG13 0.01 0.03 -0.20 -0.04 0.97 0.77 1v5qA12 VAL 11 HG23 -0.00 0.02 0.10 -0.04 0.95 1.03 1v5qA12 VAL 12 H -0.01 0.10 0.15 -0.55 8.24 7.93 1v5qA12 VAL 12 HA -0.00 0.08 0.61 -0.75 4.13 4.07 1v5qA12 VAL 12 HB -0.04 -0.04 0.14 -0.04 2.12 2.13 1v5qA12 VAL 12 HG13 -0.05 -0.00 -0.05 -0.04 0.97 0.82 1v5qA12 VAL 12 HG23 -0.18 0.01 0.20 -0.04 0.95 0.94 1v5qA12 HIS 13 H -0.31 0.12 0.20 -0.55 8.41 7.88 1v5qA12 HIS 13 HA -0.04 0.24 0.91 -0.75 4.63 4.98 1v5qA12 HIS 13 HB2 -0.05 0.03 0.10 -0.04 3.26 3.31 1v5qA12 HIS 13 HB3 -0.03 0.04 0.01 -0.04 3.20 3.18 1v5qA12 HIS 13 HD2 -0.07 0.02 -0.31 -0.04 6.97 6.57 1v5qA12 HIS 13 HE1 -0.00 0.02 -0.08 -0.04 7.75 7.64 1v5qA12 THR 14 H 0.02 0.23 0.20 -0.55 8.28 8.18 1v5qA12 THR 14 HA -0.23 0.16 1.04 -0.75 4.39 4.61 1v5qA12 THR 14 HB -0.15 0.04 0.01 -0.04 4.32 4.17 1v5qA12 THR 14 HG23 -0.08 0.00 -0.20 -0.04 1.22 0.90 1v5qA12 GLU 15 H -0.77 0.31 0.17 -0.55 8.60 7.76 1v5qA12 GLU 15 HA -0.21 0.20 1.04 -0.75 4.29 4.57 1v5qA12 GLU 15 HB2 -0.68 -0.02 -0.02 -0.04 2.09 1.33 1v5qA12 GLU 15 HB3 -0.11 0.11 0.00 -0.04 1.99 1.94 1v5qA12 GLU 15 HG2 -0.03 0.06 -0.02 -0.04 2.34 2.30 1v5qA12 GLU 15 HG3 0.05 -0.06 -0.26 -0.04 2.34 2.03 1v5qA12 THR 16 H -0.07 0.14 0.20 -0.55 8.28 8.00 1v5qA12 THR 16 HA 0.08 0.39 1.14 -0.75 4.39 5.24 1v5qA12 THR 16 HB 0.04 -0.04 -0.02 -0.04 4.32 4.26 1v5qA12 THR 16 HG23 -0.01 0.00 -0.15 -0.04 1.22 1.02 1v5qA12 THR 17 H 0.18 0.57 0.37 -0.55 8.28 8.85 1v5qA12 THR 17 HA 0.12 0.14 0.85 -0.75 4.39 4.74 1v5qA12 THR 17 HB 0.18 0.05 -0.25 -0.04 4.32 4.26 1v5qA12 THR 17 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.10 1v5qA12 GLU 18 H 0.03 0.22 0.13 -0.55 8.60 8.43 1v5qA12 GLU 18 HA 0.01 0.36 1.06 -0.75 4.29 4.96 1v5qA12 GLU 18 HB2 0.01 0.00 0.09 -0.04 2.09 2.15 1v5qA12 GLU 18 HB3 -0.00 0.02 -0.08 -0.04 1.99 1.89 1v5qA12 GLU 18 HG2 -0.01 -0.05 -0.19 -0.04 2.34 2.05 1v5qA12 GLU 18 HG3 0.01 0.01 -0.24 -0.04 2.34 2.08 1v5qA12 VAL 19 H -0.02 0.49 0.32 -0.55 8.24 8.49 1v5qA12 VAL 19 HA -0.02 0.16 0.82 -0.75 4.13 4.34 1v5qA12 VAL 19 HB -0.02 0.04 0.01 -0.04 2.12 2.10 1v5qA12 VAL 19 HG13 -0.05 -0.06 0.08 -0.04 0.97 0.91 1v5qA12 VAL 19 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.81 1v5qA12 VAL 20 H -0.01 0.22 0.14 -0.55 8.24 8.04 1v5qA12 VAL 20 HA -0.03 0.48 1.11 -0.75 4.13 4.94 1v5qA12 VAL 20 HB 0.00 -0.01 0.18 -0.04 2.12 2.25 1v5qA12 VAL 20 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 1v5qA12 VAL 20 HG23 -0.01 0.02 -0.18 -0.04 0.95 0.74 1v5qA12 LEU 21 H -0.02 0.37 0.19 -0.55 8.37 8.36 1v5qA12 LEU 21 HA 0.07 0.19 0.90 -0.75 4.35 4.76 1v5qA12 LEU 21 HB2 0.19 -0.05 -0.02 -0.04 1.64 1.71 1v5qA12 LEU 21 HB3 0.18 0.00 -0.07 -0.04 1.64 1.71 1v5qA12 LEU 21 HG 0.00 -0.08 -0.33 -0.04 1.64 1.19 1v5qA12 LEU 21 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 1v5qA12 LEU 21 HD23 0.03 0.01 -0.18 -0.04 0.89 0.70 1v5qA12 THR 22 H 0.09 0.14 0.11 -0.55 8.28 8.08 1v5qA12 THR 22 HA 0.16 0.42 0.96 -0.75 4.39 5.18 1v5qA12 THR 22 HB 0.03 -0.08 0.15 -0.04 4.32 4.38 1v5qA12 THR 22 HG23 0.03 0.03 0.03 -0.04 1.22 1.27 1v5qA12 ALA 23 H 0.05 0.20 -0.21 -0.55 8.40 7.89 1v5qA12 ALA 23 HA -0.60 -0.20 0.09 -0.75 4.34 2.88 1v5qA12 ALA 23 HB3 -0.55 0.02 0.06 -0.04 1.41 0.90 1v5qA12 ASP 24 H -0.16 0.18 0.44 -0.55 8.40 8.31 1v5qA12 ASP 24 HA -0.05 0.20 0.46 -0.75 4.63 4.49 1v5qA12 ASP 24 HB2 -0.06 -0.06 0.30 -0.04 2.71 2.84 1v5qA12 ASP 24 HB3 -0.06 -0.46 0.06 -0.04 2.70 2.21 1v5qA12 PRO 25 HA -0.05 0.21 0.44 -0.51 4.44 4.53 1v5qA12 PRO 25 HB2 -0.02 0.01 0.09 -0.04 2.28 2.31 1v5qA12 PRO 25 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 1v5qA12 PRO 25 HG2 -0.02 0.00 0.04 -0.04 2.03 2.01 1v5qA12 PRO 25 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 1v5qA12 PRO 25 HD2 -0.03 0.01 0.21 -0.04 3.68 3.83 1v5qA12 PRO 25 HD3 -0.03 0.20 0.24 -0.04 3.65 4.01 1v5qA12 VAL 26 H -0.05 -0.17 -0.68 -0.55 8.24 6.79 1v5qA12 VAL 26 HA -0.03 0.26 0.92 -0.75 4.13 4.52 1v5qA12 VAL 26 HB -0.02 -0.11 0.09 -0.04 2.12 2.04 1v5qA12 VAL 26 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.80 1v5qA12 VAL 26 HG23 -0.02 -0.00 -0.20 -0.04 0.95 0.69 1v5qA12 THR 27 H -0.04 -0.03 -0.00 -0.55 8.28 7.66 1v5qA12 THR 27 HA -0.04 0.23 0.77 -0.75 4.39 4.60 1v5qA12 THR 27 HB -0.02 -0.11 0.02 -0.04 4.32 4.17 1v5qA12 THR 27 HG23 -0.00 0.04 -0.08 -0.04 1.22 1.14 1v5qA12 GLY 28 H -0.09 0.10 0.05 -0.55 8.43 7.94 1v5qA12 GLY 28 HA2 -0.34 0.17 0.38 -0.51 4.01 3.71 1v5qA12 GLY 28 HA3 -0.38 0.17 0.65 -0.51 4.01 3.94 1v5qA12 PHE 29 H -0.16 0.16 0.08 -0.55 8.34 7.87 1v5qA12 PHE 29 HA -0.01 0.22 0.76 -0.75 4.62 4.83 1v5qA12 PHE 29 HB2 -0.01 -0.01 -0.07 -0.04 3.15 3.03 1v5qA12 PHE 29 HB3 -0.01 0.03 -0.08 -0.04 3.06 2.96 1v5qA12 PHE 29 HD2 -0.01 -0.03 -0.24 -0.04 7.28 6.96 1v5qA12 PHE 29 HE2 -0.01 0.27 -0.24 -0.04 7.38 7.36 1v5qA12 PHE 29 HZ -0.01 0.32 -0.59 -0.04 7.32 7.00 1v5qA12 GLY 30 H 0.05 0.02 -0.01 -0.55 8.43 7.95 1v5qA12 GLY 30 HA2 0.06 0.06 0.31 -0.51 4.01 3.92 1v5qA12 GLY 30 HA3 0.03 0.05 0.30 -0.51 4.01 3.88 1v5qA12 ILE 31 H 0.09 0.22 0.01 -0.55 8.25 8.02 1v5qA12 ILE 31 HA 0.03 0.20 0.83 -0.75 4.18 4.49 1v5qA12 ILE 31 HB 0.05 -0.04 -0.12 -0.04 1.89 1.74 1v5qA12 ILE 31 HG12 0.04 0.26 -0.39 -0.04 1.49 1.36 1v5qA12 ILE 31 HG13 0.13 -0.32 -1.13 -0.04 1.21 -0.15 1v5qA12 ILE 31 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 1v5qA12 ILE 31 HD13 -0.00 -0.01 -0.14 -0.04 0.88 0.69 1v5qA12 GLN 32 H 0.07 0.67 0.31 -0.55 8.47 8.98 1v5qA12 GLN 32 HA 0.10 0.20 1.07 -0.75 4.36 4.97 1v5qA12 GLN 32 HB2 0.22 0.01 0.16 -0.04 2.15 2.49 1v5qA12 GLN 32 HB3 0.15 0.07 -0.01 -0.04 2.02 2.19 1v5qA12 GLN 32 HG2 0.16 -0.07 -0.29 -0.04 2.40 2.16 1v5qA12 GLN 32 HG3 0.17 0.01 -0.11 -0.04 2.39 2.42 1v5qA12 GLN 32 HE21 0.09 -0.05 -0.05 -0.04 6.97 6.92 1v5qA12 GLN 32 HE22 0.07 0.02 0.02 -0.04 7.69 7.76 1v5qA12 LEU 33 H 0.11 0.19 0.16 -0.55 8.37 8.29 1v5qA12 LEU 33 HA 0.11 0.28 0.94 -0.75 4.35 4.93 1v5qA12 LEU 33 HB2 -0.02 -0.02 0.02 -0.04 1.64 1.57 1v5qA12 LEU 33 HB3 0.14 0.06 -0.01 -0.04 1.64 1.79 1v5qA12 LEU 33 HG 0.01 -0.08 -0.34 -0.04 1.64 1.19 1v5qA12 LEU 33 HD13 -0.10 -0.00 -0.19 -0.04 0.93 0.60 1v5qA12 LEU 33 HD23 0.03 -0.01 -0.25 -0.04 0.89 0.62 1v5qA12 GLN 34 H 0.16 0.34 0.25 -0.55 8.47 8.67 1v5qA12 GLN 34 HA 0.07 0.15 0.96 -0.75 4.36 4.79 1v5qA12 GLN 34 HB2 0.00 0.06 0.05 -0.04 2.15 2.23 1v5qA12 GLN 34 HB3 0.05 -0.01 0.01 -0.04 2.02 2.03 1v5qA12 GLN 34 HG2 0.05 0.01 0.09 -0.04 2.40 2.51 1v5qA12 GLN 34 HG3 0.09 -0.13 0.33 -0.04 2.39 2.65 1v5qA12 GLN 34 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1v5qA12 GLN 34 HE22 0.01 0.02 -0.02 -0.04 7.69 7.67 1v5qA12 GLY 35 H -0.34 0.23 0.17 -0.55 8.43 7.93 1v5qA12 GLY 35 HA2 -0.23 0.17 0.71 -0.51 4.01 4.16 1v5qA12 GLY 35 HA3 -1.50 -0.03 0.31 -0.51 4.01 2.29 1v5qA12 SER 36 H -0.32 0.08 0.17 -0.55 8.46 7.84 1v5qA12 SER 36 HA -0.15 0.30 0.97 -0.75 4.49 4.86 1v5qA12 SER 36 HB2 -0.05 -0.03 0.11 -0.04 3.95 3.95 1v5qA12 SER 36 HB3 -0.02 -0.17 0.23 -0.04 3.93 3.93 1v5qA12 VAL 37 H -0.14 0.02 0.23 -0.55 8.24 7.80 1v5qA12 VAL 37 HA -0.16 0.27 0.91 -0.75 4.13 4.40 1v5qA12 VAL 37 HB -0.31 0.06 0.06 -0.04 2.12 1.89 1v5qA12 VAL 37 HG13 -0.18 0.01 -0.16 -0.04 0.97 0.60 1v5qA12 VAL 37 HG23 -0.53 -0.01 0.03 -0.04 0.95 0.40 1v5qA12 PHE 38 H -0.01 -0.14 0.17 -0.55 8.34 7.81 1v5qA12 PHE 38 HA -0.01 0.27 0.74 -0.75 4.62 4.86 1v5qA12 PHE 38 HB2 -0.02 -0.11 0.09 -0.04 3.15 3.06 1v5qA12 PHE 38 HB3 -0.01 0.07 -0.08 -0.04 3.06 3.00 1v5qA12 PHE 38 HD2 -0.01 0.03 0.02 -0.04 7.28 7.27 1v5qA12 PHE 38 HE2 -0.01 0.02 -0.01 -0.04 7.38 7.34 1v5qA12 PHE 38 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 1v5qA12 ALA 39 H 0.06 -0.18 -0.10 -0.55 8.40 7.65 1v5qA12 ALA 39 HA 0.04 -0.02 0.32 -0.75 4.34 3.93 1v5qA12 ALA 39 HB3 0.05 0.04 -0.18 -0.04 1.41 1.27 1v5qA12 THR 40 H 0.05 -0.02 -0.01 -0.55 8.28 7.75 1v5qA12 THR 40 HA 0.03 0.23 0.53 -0.75 4.39 4.43 1v5qA12 THR 40 HB 0.02 -0.15 0.14 -0.04 4.32 4.29 1v5qA12 THR 40 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.14 1v5qA12 GLU 41 H 0.02 -0.14 0.10 -0.55 8.60 8.03 1v5qA12 GLU 41 HA 0.02 0.32 0.96 -0.75 4.29 4.83 1v5qA12 GLU 41 HB2 0.01 -0.01 -0.08 -0.04 2.09 1.97 1v5qA12 GLU 41 HB3 0.02 -0.08 0.05 -0.04 1.99 1.93 1v5qA12 GLU 41 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 1v5qA12 GLU 41 HG3 0.01 0.05 0.10 -0.04 2.34 2.46 1v5qA12 THR 42 H 0.02 -0.07 0.08 -0.55 8.28 7.77 1v5qA12 THR 42 HA 0.04 0.26 0.72 -0.75 4.39 4.65 1v5qA12 THR 42 HB 0.02 0.22 -0.07 -0.04 4.32 4.45 1v5qA12 THR 42 HG23 0.02 0.03 0.07 -0.04 1.22 1.31 1v5qA12 LEU 43 H 0.03 0.19 0.24 -0.55 8.37 8.29 1v5qA12 LEU 43 HA 0.02 0.14 0.92 -0.75 4.35 4.67 1v5qA12 LEU 43 HB2 0.07 -0.17 0.01 -0.04 1.64 1.52 1v5qA12 LEU 43 HB3 0.06 0.14 0.11 -0.04 1.64 1.91 1v5qA12 LEU 43 HG 0.03 0.14 0.00 -0.04 1.64 1.78 1v5qA12 LEU 43 HD13 -0.02 -0.05 0.02 -0.04 0.93 0.84 1v5qA12 LEU 43 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.94 1v5qA12 SER 44 H 0.02 -0.06 0.13 -0.55 8.46 8.01 1v5qA12 SER 44 HA 0.02 0.03 0.33 -0.75 4.49 4.11 1v5qA12 SER 44 HB2 0.01 -0.12 -0.05 -0.04 3.95 3.76 1v5qA12 SER 44 HB3 0.01 0.12 -0.03 -0.04 3.93 3.99 1v5qA12 SER 45 H 0.02 -0.01 -0.63 -0.55 8.46 7.30 1v5qA12 SER 45 HA 0.02 0.04 0.36 -0.75 4.49 4.15 1v5qA12 SER 45 HB2 0.02 -0.02 0.18 -0.04 3.95 4.09 1v5qA12 SER 45 HB3 0.01 0.17 -0.12 -0.04 3.93 3.96 1v5qA12 PRO 46 HA 0.03 0.16 0.54 -0.51 4.44 4.66 1v5qA12 PRO 46 HB2 0.02 0.03 -0.07 -0.04 2.28 2.23 1v5qA12 PRO 46 HB3 0.02 0.08 0.09 -0.04 2.02 2.16 1v5qA12 PRO 46 HG2 0.02 0.05 0.04 -0.04 2.03 2.10 1v5qA12 PRO 46 HG3 0.02 0.04 0.05 -0.04 2.03 2.09 1v5qA12 PRO 46 HD2 0.02 0.12 0.21 -0.04 3.68 3.98 1v5qA12 PRO 46 HD3 0.02 0.10 0.17 -0.04 3.65 3.90 1v5qA12 PRO 47 HA 0.09 0.16 0.62 -0.51 4.44 4.81 1v5qA12 PRO 47 HB2 0.04 -0.04 0.08 -0.04 2.28 2.32 1v5qA12 PRO 47 HB3 0.09 -0.02 0.07 -0.04 2.02 2.12 1v5qA12 PRO 47 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 1v5qA12 PRO 47 HG3 0.03 -0.06 0.00 -0.04 2.03 1.96 1v5qA12 PRO 47 HD2 0.03 0.26 0.20 -0.04 3.68 4.13 1v5qA12 PRO 47 HD3 0.04 0.17 0.18 -0.04 3.65 3.99 1v5qA12 LEU 48 H 0.06 0.27 0.29 -0.55 8.37 8.45 1v5qA12 LEU 48 HA 0.03 0.12 0.56 -0.75 4.35 4.31 1v5qA12 LEU 48 HB2 0.04 -0.07 0.00 -0.04 1.64 1.57 1v5qA12 LEU 48 HB3 0.03 0.08 -0.02 -0.04 1.64 1.69 1v5qA12 LEU 48 HG 0.03 0.17 -0.06 -0.04 1.64 1.74 1v5qA12 LEU 48 HD13 0.02 -0.02 0.03 -0.04 0.93 0.93 1v5qA12 LEU 48 HD23 0.03 0.00 0.00 -0.04 0.89 0.88 1v5qA12 ILE 49 H 0.03 0.09 0.10 -0.55 8.25 7.92 1v5qA12 ILE 49 HA 0.05 0.21 0.61 -0.75 4.18 4.30 1v5qA12 ILE 49 HB 0.01 -0.13 0.35 -0.04 1.89 2.08 1v5qA12 ILE 49 HG12 0.01 0.04 -0.08 -0.04 1.49 1.43 1v5qA12 ILE 49 HG13 0.01 -0.04 0.01 -0.04 1.21 1.16 1v5qA12 ILE 49 HG23 0.00 0.02 -0.27 -0.04 0.93 0.64 1v5qA12 ILE 49 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.80 1v5qA12 SER 50 H 0.09 0.57 0.37 -0.55 8.46 8.94 1v5qA12 SER 50 HA 0.07 0.07 0.35 -0.75 4.49 4.23 1v5qA12 SER 50 HB2 0.09 -0.02 -0.27 -0.04 3.95 3.71 1v5qA12 SER 50 HB3 0.12 -0.10 -0.26 -0.04 3.93 3.66 1v5qA12 TYR 51 H 0.15 0.22 0.13 -0.55 8.29 8.24 1v5qA12 TYR 51 HA 0.02 0.21 0.60 -0.75 4.56 4.63 1v5qA12 TYR 51 HB2 0.02 0.12 -0.28 -0.04 3.06 2.87 1v5qA12 TYR 51 HB3 0.03 -0.08 -0.12 -0.04 2.98 2.77 1v5qA12 TYR 51 HD2 0.02 -0.00 -0.19 -0.04 7.15 6.93 1v5qA12 TYR 51 HE2 0.01 -0.05 -0.12 -0.04 6.85 6.65 1v5qA12 ILE 52 H -0.95 0.26 0.01 -0.55 8.25 7.03 1v5qA12 ILE 52 HA -0.15 0.13 0.92 -0.75 4.18 4.33 1v5qA12 ILE 52 HB -0.26 -0.00 0.06 -0.04 1.89 1.65 1v5qA12 ILE 52 HG12 -0.06 0.03 -0.18 -0.04 1.49 1.23 1v5qA12 ILE 52 HG13 -0.11 -0.17 -0.64 -0.04 1.21 0.25 1v5qA12 ILE 52 HG23 -0.10 0.11 -0.16 -0.04 0.93 0.75 1v5qA12 ILE 52 HD13 -0.07 0.02 -0.32 -0.04 0.88 0.46 1v5qA12 GLU 53 H -0.03 0.05 -0.28 -0.55 8.60 7.79 1v5qA12 GLU 53 HA 0.18 0.04 0.26 -0.75 4.29 4.01 1v5qA12 GLU 53 HB2 0.07 -0.17 0.02 -0.04 2.09 1.97 1v5qA12 GLU 53 HB3 0.03 0.03 -0.06 -0.04 1.99 1.95 1v5qA12 GLU 53 HG2 0.16 -0.02 0.07 -0.04 2.34 2.51 1v5qA12 GLU 53 HG3 0.13 0.01 -0.03 -0.04 2.34 2.40 1v5qA12 ALA 54 H 0.08 0.09 0.15 -0.55 8.40 8.18 1v5qA12 ALA 54 HA -0.02 0.19 0.73 -0.75 4.34 4.48 1v5qA12 ALA 54 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 1v5qA12 ASP 55 H -0.00 0.20 0.15 -0.55 8.40 8.20 1v5qA12 ASP 55 HA -0.00 0.07 0.32 -0.75 4.63 4.26 1v5qA12 ASP 55 HB2 0.01 -0.04 -0.18 -0.04 2.71 2.45 1v5qA12 ASP 55 HB3 0.00 0.11 0.06 -0.04 2.70 2.83 1v5qA12 SER 56 H -0.01 0.04 -0.70 -0.55 8.46 7.25 1v5qA12 SER 56 HA -0.01 0.21 0.76 -0.75 4.49 4.70 1v5qA12 SER 56 HB2 0.01 -0.11 -0.26 -0.04 3.95 3.55 1v5qA12 SER 56 HB3 0.00 0.08 -0.35 -0.04 3.93 3.62 1v5qA12 PRO 57 HA 0.01 0.12 0.54 -0.51 4.44 4.61 1v5qA12 PRO 57 HB2 0.06 -0.03 0.07 -0.04 2.28 2.33 1v5qA12 PRO 57 HB3 0.02 0.11 0.15 -0.04 2.02 2.26 1v5qA12 PRO 57 HG2 0.09 -0.02 0.13 -0.04 2.03 2.19 1v5qA12 PRO 57 HG3 -0.00 0.21 0.18 -0.04 2.03 2.38 1v5qA12 PRO 57 HD2 0.03 -0.04 -0.17 -0.04 3.68 3.46 1v5qA12 PRO 57 HD3 -0.01 0.06 0.18 -0.04 3.65 3.84 1v5qA12 ALA 58 H 0.03 0.18 -0.30 -0.55 8.40 7.76 1v5qA12 ALA 58 HA 0.02 0.05 0.52 -0.75 4.34 4.17 1v5qA12 ALA 58 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1v5qA12 GLU 59 H -0.01 0.12 -0.35 -0.55 8.60 7.82 1v5qA12 GLU 59 HA -0.04 0.18 0.70 -0.75 4.29 4.38 1v5qA12 GLU 59 HB2 -0.06 0.16 0.03 -0.04 2.09 2.18 1v5qA12 GLU 59 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.91 1v5qA12 GLU 59 HG2 -0.04 -0.06 0.03 -0.04 2.34 2.22 1v5qA12 GLU 59 HG3 -0.03 0.03 0.09 -0.04 2.34 2.38 1v5qA12 ARG 60 H -0.01 0.05 -0.31 -0.55 8.46 7.64 1v5qA12 ARG 60 HA -0.01 0.11 0.46 -0.75 4.34 4.14 1v5qA12 ARG 60 HB2 -0.00 -0.07 0.20 -0.04 1.90 1.99 1v5qA12 ARG 60 HB3 -0.00 0.04 -0.04 -0.04 1.80 1.75 1v5qA12 ARG 60 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.55 1v5qA12 ARG 60 HG3 -0.00 0.08 -0.15 -0.04 1.67 1.55 1v5qA12 ARG 60 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.15 1v5qA12 ARG 60 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.16 1v5qA12 CYS 61 H -0.00 0.38 -0.07 -0.55 8.50 8.25 1v5qA12 CYS 61 HA -0.01 0.08 0.36 -0.75 4.58 4.25 1v5qA12 CYS 61 HB2 -0.01 -0.01 0.03 -0.04 2.97 2.94 1v5qA12 CYS 61 HB3 -0.00 0.05 0.13 -0.04 2.97 3.11 1v5qA12 GLY 62 H -0.02 0.07 -0.58 -0.55 8.43 7.35 1v5qA12 GLY 62 HA2 -0.03 0.06 0.22 -0.51 4.01 3.75 1v5qA12 GLY 62 HA3 -0.03 0.12 0.28 -0.51 4.01 3.87 1v5qA12 VAL 63 H -0.03 -0.04 -0.14 -0.55 8.24 7.49 1v5qA12 VAL 63 HA -0.06 0.26 0.81 -0.75 4.13 4.39 1v5qA12 VAL 63 HB -0.06 -0.03 -0.01 -0.04 2.12 1.98 1v5qA12 VAL 63 HG13 -0.04 0.06 -0.25 -0.04 0.97 0.70 1v5qA12 VAL 63 HG23 -0.03 -0.04 -0.07 -0.04 0.95 0.77 1v5qA12 LEU 64 H -0.03 0.04 0.08 -0.55 8.37 7.91 1v5qA12 LEU 64 HA -0.03 0.12 0.79 -0.75 4.35 4.48 1v5qA12 LEU 64 HB2 -0.03 0.07 0.05 -0.04 1.64 1.69 1v5qA12 LEU 64 HB3 -0.02 -0.01 0.01 -0.04 1.64 1.58 1v5qA12 LEU 64 HG -0.03 -0.09 -0.14 -0.04 1.64 1.35 1v5qA12 LEU 64 HD13 -0.01 0.01 0.03 -0.04 0.93 0.91 1v5qA12 LEU 64 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 1v5qA12 GLN 65 H -0.01 0.11 0.14 -0.55 8.47 8.16 1v5qA12 GLN 65 HA -0.02 0.25 0.90 -0.75 4.36 4.73 1v5qA12 GLN 65 HB2 -0.01 -0.04 -0.03 -0.04 2.15 2.03 1v5qA12 GLN 65 HB3 -0.01 0.10 -0.09 -0.04 2.02 1.98 1v5qA12 GLN 65 HG2 -0.02 0.08 -0.21 -0.04 2.40 2.21 1v5qA12 GLN 65 HG3 -0.03 0.04 -0.24 -0.04 2.39 2.13 1v5qA12 GLN 65 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1v5qA12 GLN 65 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 1v5qA12 ILE 66 H -0.01 0.17 0.07 -0.55 8.25 7.93 1v5qA12 ILE 66 HA -0.00 0.01 0.40 -0.75 4.18 3.84 1v5qA12 ILE 66 HB 0.01 -0.02 0.16 -0.04 1.89 2.00 1v5qA12 ILE 66 HG12 -0.05 -0.05 -0.02 -0.04 1.49 1.33 1v5qA12 ILE 66 HG13 -0.02 0.02 0.04 -0.04 1.21 1.20 1v5qA12 ILE 66 HG23 0.04 0.06 -0.04 -0.04 0.93 0.95 1v5qA12 ILE 66 HD13 -0.06 0.03 -0.13 -0.04 0.88 0.68 1v5qA12 GLY 67 H 0.02 0.24 0.42 -0.55 8.43 8.57 1v5qA12 GLY 67 HA2 0.03 -0.07 0.29 -0.51 4.01 3.75 1v5qA12 GLY 67 HA3 0.02 0.12 0.66 -0.51 4.01 4.30 1v5qA12 ASP 68 H 0.02 0.14 0.15 -0.55 8.40 8.16 1v5qA12 ASP 68 HA 0.02 0.13 0.27 -0.75 4.63 4.30 1v5qA12 ASP 68 HB2 0.01 0.19 0.24 -0.04 2.71 3.11 1v5qA12 ASP 68 HB3 0.02 -0.05 0.08 -0.04 2.70 2.70 1v5qA12 ARG 69 H 0.03 0.12 0.09 -0.55 8.46 8.15 1v5qA12 ARG 69 HA 0.03 0.20 0.78 -0.75 4.34 4.60 1v5qA12 ARG 69 HB2 0.03 -0.01 0.04 -0.04 1.90 1.92 1v5qA12 ARG 69 HB3 0.02 0.11 -0.01 -0.04 1.80 1.89 1v5qA12 ARG 69 HG2 0.06 -0.20 0.33 -0.04 1.67 1.82 1v5qA12 ARG 69 HG3 0.04 0.10 0.13 -0.04 1.67 1.89 1v5qA12 ARG 69 HD2 0.03 0.17 -0.25 -0.04 3.22 3.13 1v5qA12 ARG 69 HD3 0.04 -0.24 0.01 -0.04 3.22 2.99 1v5qA12 VAL 70 H 0.02 0.30 0.02 -0.55 8.24 8.03 1v5qA12 VAL 70 HA 0.02 0.20 0.82 -0.75 4.13 4.41 1v5qA12 VAL 70 HB 0.01 -0.08 0.06 -0.04 2.12 2.06 1v5qA12 VAL 70 HG13 0.01 -0.01 0.10 -0.04 0.97 1.04 1v5qA12 VAL 70 HG23 -0.01 -0.03 0.06 -0.04 0.95 0.93 1v5qA12 MET 71 H 0.02 0.82 0.49 -0.55 8.47 9.25 1v5qA12 MET 71 HA 0.01 0.14 0.66 -0.75 4.52 4.58 1v5qA12 MET 71 HB2 0.01 -0.04 -0.04 -0.04 2.15 2.04 1v5qA12 MET 71 HB3 0.00 -0.03 0.05 -0.04 2.03 2.02 1v5qA12 MET 71 HG2 0.02 0.10 -0.02 -0.04 2.63 2.69 1v5qA12 MET 71 HG3 0.01 -0.02 -0.16 -0.04 2.56 2.34 1v5qA12 MET 71 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.01 1v5qA12 ALA 72 H 0.00 0.34 0.21 -0.55 8.40 8.40 1v5qA12 ALA 72 HA -0.01 0.12 0.53 -0.75 4.34 4.23 1v5qA12 ALA 72 HB3 -0.01 -0.00 -0.13 -0.04 1.41 1.23 1v5qA12 ILE 73 H -0.02 0.52 0.11 -0.55 8.25 8.32 1v5qA12 ILE 73 HA -0.04 0.17 1.06 -0.75 4.18 4.61 1v5qA12 ILE 73 HB -0.04 -0.03 0.10 -0.04 1.89 1.88 1v5qA12 ILE 73 HG12 -0.04 0.07 -0.04 -0.04 1.49 1.44 1v5qA12 ILE 73 HG13 -0.02 -0.08 -0.60 -0.04 1.21 0.47 1v5qA12 ILE 73 HG23 -0.07 0.02 -0.09 -0.04 0.93 0.75 1v5qA12 ILE 73 HD13 -0.04 0.00 -0.08 -0.04 0.88 0.71 1v5qA12 ASN 74 H -0.04 0.48 0.21 -0.55 8.53 8.63 1v5qA12 ASN 74 HA -0.04 0.03 0.37 -0.75 4.76 4.37 1v5qA12 ASN 74 HB2 -0.05 0.05 -0.37 -0.04 2.88 2.47 1v5qA12 ASN 74 HB3 -0.03 0.02 0.28 -0.04 2.79 3.02 1v5qA12 ASN 74 HD21 -0.09 -0.01 0.01 -0.04 7.03 6.90 1v5qA12 ASN 74 HD22 -0.06 0.11 0.08 -0.04 7.74 7.82 1v5qA12 GLY 75 H -0.02 -0.03 -0.41 -0.55 8.43 7.43 1v5qA12 GLY 75 HA2 -0.01 0.01 0.20 -0.51 4.01 3.69 1v5qA12 GLY 75 HA3 -0.01 0.24 0.70 -0.51 4.01 4.43 1v5qA12 ILE 76 H -0.02 0.31 -0.47 -0.55 8.25 7.53 1v5qA12 ILE 76 HA -0.01 0.18 0.49 -0.75 4.18 4.08 1v5qA12 ILE 76 HB -0.02 0.06 0.12 -0.04 1.89 2.01 1v5qA12 ILE 76 HG12 -0.01 0.02 -0.05 -0.04 1.49 1.40 1v5qA12 ILE 76 HG13 -0.02 0.12 -0.00 -0.04 1.21 1.27 1v5qA12 ILE 76 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.77 1v5qA12 ILE 76 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.80 1v5qA12 PRO 77 HA -0.00 0.20 0.61 -0.51 4.44 4.74 1v5qA12 PRO 77 HB2 0.00 -0.13 0.08 -0.04 2.28 2.19 1v5qA12 PRO 77 HB3 0.00 0.13 0.11 -0.04 2.02 2.22 1v5qA12 PRO 77 HG2 0.00 -0.07 0.18 -0.04 2.03 2.11 1v5qA12 PRO 77 HG3 -0.00 0.12 0.13 -0.04 2.03 2.24 1v5qA12 PRO 77 HD2 -0.00 0.04 0.22 -0.04 3.68 3.90 1v5qA12 PRO 77 HD3 -0.00 0.25 0.27 -0.04 3.65 4.13 1v5qA12 THR 78 H 0.00 0.46 0.15 -0.55 8.28 8.34 1v5qA12 THR 78 HA 0.00 0.00 0.49 -0.75 4.39 4.13 1v5qA12 THR 78 HB 0.01 0.04 0.08 -0.04 4.32 4.41 1v5qA12 THR 78 HG23 -0.01 -0.02 -0.26 -0.04 1.22 0.88 1v5qA12 GLU 79 H 0.01 0.24 -0.03 -0.55 8.60 8.27 1v5qA12 GLU 79 HA 0.02 0.06 0.34 -0.75 4.29 3.96 1v5qA12 GLU 79 HB2 0.01 0.26 -0.07 -0.04 2.09 2.25 1v5qA12 GLU 79 HB3 0.01 -0.08 -0.20 -0.04 1.99 1.68 1v5qA12 GLU 79 HG2 0.01 0.01 -0.21 -0.04 2.34 2.12 1v5qA12 GLU 79 HG3 0.02 -0.04 0.03 -0.04 2.34 2.30 1v5qA12 ASP 80 H 0.01 0.12 0.06 -0.55 8.40 8.04 1v5qA12 ASP 80 HA 0.01 0.09 0.45 -0.75 4.63 4.42 1v5qA12 ASP 80 HB2 0.01 -0.02 0.21 -0.04 2.71 2.86 1v5qA12 ASP 80 HB3 0.01 -0.01 0.08 -0.04 2.70 2.74 1v5qA12 SER 81 H 0.01 0.05 0.02 -0.55 8.46 8.00 1v5qA12 SER 81 HA 0.01 0.17 0.51 -0.75 4.49 4.44 1v5qA12 SER 81 HB2 0.00 0.00 0.06 -0.04 3.95 3.97 1v5qA12 SER 81 HB3 0.01 -0.11 0.21 -0.04 3.93 3.99 1v5qA12 THR 82 H 0.02 0.05 0.19 -0.55 8.28 8.00 1v5qA12 THR 82 HA 0.07 0.32 0.84 -0.75 4.39 4.86 1v5qA12 THR 82 HB 0.09 0.03 0.08 -0.04 4.32 4.48 1v5qA12 THR 82 HG23 0.04 0.10 -0.16 -0.04 1.22 1.16 1v5qA12 PHE 83 H 0.22 0.25 0.10 -0.55 8.34 8.36 1v5qA12 PHE 83 HA 0.01 0.10 0.33 -0.75 4.62 4.30 1v5qA12 PHE 83 HB2 0.01 0.17 0.13 -0.04 3.15 3.42 1v5qA12 PHE 83 HB3 0.01 -0.04 0.13 -0.04 3.06 3.12 1v5qA12 PHE 83 HD2 0.01 0.10 -0.37 -0.04 7.28 6.98 1v5qA12 PHE 83 HE2 0.01 0.13 -0.35 -0.04 7.38 7.13 1v5qA12 PHE 83 HZ 0.01 0.05 -0.07 -0.04 7.32 7.27 1v5qA12 GLU 84 H 0.16 0.06 -0.43 -0.55 8.60 7.84 1v5qA12 GLU 84 HA -0.10 0.13 0.39 -0.75 4.29 3.96 1v5qA12 GLU 84 HB2 0.08 -0.04 0.01 -0.04 2.09 2.10 1v5qA12 GLU 84 HB3 0.03 0.07 -0.07 -0.04 1.99 1.98 1v5qA12 GLU 84 HG2 0.16 0.02 -0.01 -0.04 2.34 2.48 1v5qA12 GLU 84 HG3 0.20 -0.01 -0.03 -0.04 2.34 2.45 1v5qA12 GLU 85 H -0.01 0.22 -0.22 -0.55 8.60 8.04 1v5qA12 GLU 85 HA -0.03 0.13 0.49 -0.75 4.29 4.12 1v5qA12 GLU 85 HB2 -0.00 -0.18 0.25 -0.04 2.09 2.11 1v5qA12 GLU 85 HB3 -0.02 0.05 0.01 -0.04 1.99 1.99 1v5qA12 GLU 85 HG2 -0.01 0.04 0.04 -0.04 2.34 2.36 1v5qA12 GLU 85 HG3 0.00 0.00 0.05 -0.04 2.34 2.36 1v5qA12 ALA 86 H -0.07 0.41 -0.02 -0.55 8.40 8.18 1v5qA12 ALA 86 HA -0.06 0.04 0.29 -0.75 4.34 3.85 1v5qA12 ALA 86 HB3 -0.08 0.03 -0.01 -0.04 1.41 1.31 1v5qA12 ASN 87 H -0.32 0.47 -0.33 -0.55 8.53 7.80 1v5qA12 ASN 87 HA -0.17 -0.01 0.31 -0.75 4.76 4.13 1v5qA12 ASN 87 HB2 -0.66 0.09 0.10 -0.04 2.88 2.38 1v5qA12 ASN 87 HB3 -0.26 0.13 0.06 -0.04 2.79 2.69 1v5qA12 ASN 87 HD21 -0.31 0.02 0.00 -0.04 7.03 6.70 1v5qA12 ASN 87 HD22 -0.03 -0.00 0.01 -0.04 7.74 7.67 1v5qA12 GLN 88 H -0.11 0.38 -0.28 -0.55 8.47 7.91 1v5qA12 GLN 88 HA -0.03 -0.02 0.43 -0.75 4.36 3.98 1v5qA12 GLN 88 HB2 -0.04 0.17 0.31 -0.04 2.15 2.54 1v5qA12 GLN 88 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.95 1v5qA12 GLN 88 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.37 1v5qA12 GLN 88 HG3 -0.01 -0.04 0.05 -0.04 2.39 2.35 1v5qA12 GLN 88 HE21 -0.04 0.35 0.14 -0.04 6.97 7.38 1v5qA12 GLN 88 HE22 -0.03 -0.06 0.02 -0.04 7.69 7.57 1v5qA12 LEU 89 H -0.05 0.64 -0.15 -0.55 8.37 8.26 1v5qA12 LEU 89 HA -0.02 -0.00 0.33 -0.75 4.35 3.91 1v5qA12 LEU 89 HB2 -0.06 0.18 0.13 -0.04 1.64 1.85 1v5qA12 LEU 89 HB3 -0.05 -0.03 0.02 -0.04 1.64 1.54 1v5qA12 LEU 89 HG -0.05 0.08 -0.28 -0.04 1.64 1.35 1v5qA12 LEU 89 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.81 1v5qA12 LEU 89 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.75 1v5qA12 LEU 90 H -0.04 0.46 -0.32 -0.55 8.37 7.92 1v5qA12 LEU 90 HA -0.06 0.01 0.41 -0.75 4.35 3.96 1v5qA12 LEU 90 HB2 0.03 0.25 0.19 -0.04 1.64 2.07 1v5qA12 LEU 90 HB3 0.17 -0.10 -0.00 -0.04 1.64 1.67 1v5qA12 LEU 90 HG -0.06 0.12 -0.01 -0.04 1.64 1.65 1v5qA12 LEU 90 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.79 1v5qA12 LEU 90 HD23 -0.18 -0.03 -0.13 -0.04 0.89 0.52 1v5qA12 ARG 91 H 0.03 0.42 0.04 -0.55 8.46 8.39 1v5qA12 ARG 91 HA 0.08 0.02 0.42 -0.75 4.34 4.10 1v5qA12 ARG 91 HB2 0.01 0.09 0.17 -0.04 1.90 2.14 1v5qA12 ARG 91 HB3 0.02 -0.01 0.07 -0.04 1.80 1.84 1v5qA12 ARG 91 HG2 0.03 -0.06 0.06 -0.04 1.67 1.66 1v5qA12 ARG 91 HG3 0.00 0.12 0.06 -0.04 1.67 1.82 1v5qA12 ARG 91 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1v5qA12 ARG 91 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1v5qA12 ASP 92 H 0.03 0.85 -0.16 -0.55 8.40 8.57 1v5qA12 ASP 92 HA 0.03 0.05 0.54 -0.75 4.63 4.50 1v5qA12 ASP 92 HB2 0.01 0.08 0.02 -0.04 2.71 2.78 1v5qA12 ASP 92 HB3 0.01 0.06 -0.01 -0.04 2.70 2.72 1v5qA12 SER 93 H 0.07 0.31 -0.39 -0.55 8.46 7.91 1v5qA12 SER 93 HA 0.05 0.04 0.73 -0.75 4.49 4.56 1v5qA12 SER 93 HB2 -0.06 -0.01 0.25 -0.04 3.95 4.10 1v5qA12 SER 93 HB3 -0.12 0.09 0.27 -0.04 3.93 4.13 1v5qA12 SER 94 H 0.18 0.28 -0.40 -0.55 8.46 7.98 1v5qA12 SER 94 HA 0.17 -0.01 0.48 -0.75 4.49 4.38 1v5qA12 SER 94 HB2 0.05 0.25 0.16 -0.04 3.95 4.37 1v5qA12 SER 94 HB3 -0.06 0.01 0.06 -0.04 3.93 3.90 1v5qA12 ILE 95 H 0.07 0.22 -0.43 -0.55 8.25 7.56 1v5qA12 ILE 95 HA 0.02 0.07 0.39 -0.75 4.18 3.91 1v5qA12 ILE 95 HB 0.03 0.20 0.18 -0.04 1.89 2.26 1v5qA12 ILE 95 HG12 0.01 -0.03 0.06 -0.04 1.49 1.49 1v5qA12 ILE 95 HG13 0.02 0.04 0.10 -0.04 1.21 1.33 1v5qA12 ILE 95 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1v5qA12 ILE 95 HD13 0.02 0.01 0.09 -0.04 0.88 0.96 1v5qA12 THR 96 H 0.05 0.19 -0.08 -0.55 8.28 7.89 1v5qA12 THR 96 HA 0.03 0.08 0.43 -0.75 4.39 4.18 1v5qA12 THR 96 HB 0.03 -0.03 0.10 -0.04 4.32 4.38 1v5qA12 THR 96 HG23 0.05 -0.02 0.01 -0.04 1.22 1.22 1v5qA12 SER 97 H 0.08 0.05 -1.17 -0.55 8.46 6.86 1v5qA12 SER 97 HA 0.02 0.05 0.30 -0.75 4.49 4.10 1v5qA12 SER 97 HB2 0.02 0.10 -0.45 -0.04 3.95 3.58 1v5qA12 SER 97 HB3 0.02 -0.10 0.26 -0.04 3.93 4.08 1v5qA12 LYS 98 H 0.19 0.42 -0.05 -0.55 8.42 8.42 1v5qA12 LYS 98 HA 0.23 0.30 0.81 -0.75 4.32 4.90 1v5qA12 LYS 98 HB2 0.06 0.10 -0.38 -0.04 1.87 1.62 1v5qA12 LYS 98 HB3 0.04 -0.08 -0.14 -0.04 1.79 1.58 1v5qA12 LYS 98 HG2 0.03 -0.09 -0.07 -0.04 1.46 1.29 1v5qA12 LYS 98 HG3 0.08 0.09 -0.05 -0.04 1.46 1.54 1v5qA12 LYS 98 HD2 0.03 0.05 -0.10 -0.04 1.69 1.62 1v5qA12 LYS 98 HD3 0.02 -0.06 -0.09 -0.04 1.68 1.51 1v5qA12 LYS 98 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.85 1v5qA12 LYS 98 HE3 0.04 0.03 -0.11 -0.04 2.99 2.91 1v5qA12 VAL 99 H -0.03 0.36 0.26 -0.55 8.24 8.28 1v5qA12 VAL 99 HA -0.21 0.15 0.84 -0.75 4.13 4.16 1v5qA12 VAL 99 HB -1.60 0.10 -0.24 -0.04 2.12 0.34 1v5qA12 VAL 99 HG13 -0.85 0.04 -0.04 -0.04 0.97 0.08 1v5qA12 VAL 99 HG23 -0.45 -0.04 -0.09 -0.04 0.95 0.33 1v5qA12 THR 100 H -0.13 0.19 0.11 -0.55 8.28 7.90 1v5qA12 THR 100 HA -0.07 0.54 1.07 -0.75 4.39 5.18 1v5qA12 THR 100 HB -0.05 -0.06 0.15 -0.04 4.32 4.32 1v5qA12 THR 100 HG23 -0.02 -0.02 -0.15 -0.04 1.22 0.98 1v5qA12 LEU 101 H -0.06 0.46 0.28 -0.55 8.37 8.50 1v5qA12 LEU 101 HA -0.05 0.15 1.12 -0.75 4.35 4.82 1v5qA12 LEU 101 HB2 -0.05 -0.02 0.11 -0.04 1.64 1.64 1v5qA12 LEU 101 HB3 -0.04 0.05 0.04 -0.04 1.64 1.65 1v5qA12 LEU 101 HG -0.09 0.01 -0.09 -0.04 1.64 1.42 1v5qA12 LEU 101 HD13 -0.12 0.04 -0.17 -0.04 0.93 0.64 1v5qA12 LEU 101 HD23 -0.17 0.01 -0.24 -0.04 0.89 0.44 1v5qA12 GLU 102 H -0.01 0.65 0.29 -0.55 8.60 8.98 1v5qA12 GLU 102 HA 0.02 0.38 1.02 -0.75 4.29 4.95 1v5qA12 GLU 102 HB2 -0.00 -0.10 -0.06 -0.04 2.09 1.89 1v5qA12 GLU 102 HB3 0.01 -0.16 0.18 -0.04 1.99 1.97 1v5qA12 GLU 102 HG2 0.01 0.00 -0.12 -0.04 2.34 2.20 1v5qA12 GLU 102 HG3 0.03 0.11 -0.04 -0.04 2.34 2.39 1v5qA12 ILE 103 H 0.05 0.68 0.43 -0.55 8.25 8.87 1v5qA12 ILE 103 HA 0.05 0.30 1.08 -0.75 4.18 4.86 1v5qA12 ILE 103 HB 0.07 0.03 0.08 -0.04 1.89 2.02 1v5qA12 ILE 103 HG12 0.01 -0.08 -0.35 -0.04 1.49 1.04 1v5qA12 ILE 103 HG13 0.01 0.02 -0.07 -0.04 1.21 1.12 1v5qA12 ILE 103 HG23 0.08 0.02 0.04 -0.04 0.93 1.03 1v5qA12 ILE 103 HD13 0.01 -0.01 -0.21 -0.04 0.88 0.64 1v5qA12 GLU 104 H 0.09 0.38 0.34 -0.55 8.60 8.87 1v5qA12 GLU 104 HA 0.07 0.29 1.12 -0.75 4.29 5.02 1v5qA12 GLU 104 HB2 -0.01 -0.03 -0.10 -0.04 2.09 1.91 1v5qA12 GLU 104 HB3 0.02 0.02 0.08 -0.04 1.99 2.06 1v5qA12 GLU 104 HG2 -0.03 -0.03 -0.34 -0.04 2.34 1.91 1v5qA12 GLU 104 HG3 -0.14 0.08 -0.05 -0.04 2.34 2.19 1v5qA12 PHE 105 H -0.46 0.56 0.31 -0.55 8.34 8.20 1v5qA12 PHE 105 HA -0.01 0.19 0.91 -0.75 4.62 4.96 1v5qA12 PHE 105 HB2 -0.01 0.03 0.15 -0.04 3.15 3.27 1v5qA12 PHE 105 HB3 -0.01 0.01 -0.05 -0.04 3.06 2.98 1v5qA12 PHE 105 HD2 -0.01 -0.01 -0.19 -0.04 7.28 7.03 1v5qA12 PHE 105 HE2 0.01 -0.07 -0.39 -0.04 7.38 6.89 1v5qA12 PHE 105 HZ 0.01 0.02 -0.23 -0.04 7.32 7.09 1v5qA12 ASP 106 H 0.15 0.16 0.19 -0.55 8.40 8.36 1v5qA12 ASP 106 HA -0.11 0.23 1.01 -0.75 4.63 5.01 1v5qA12 ASP 106 HB2 -0.04 0.07 0.00 -0.04 2.71 2.70 1v5qA12 ASP 106 HB3 -0.02 0.01 0.02 -0.04 2.70 2.67 1v5qA12 VAL 107 H -0.23 0.48 0.30 -0.55 8.24 8.24 1v5qA12 VAL 107 HA 0.00 0.17 0.94 -0.75 4.13 4.48 1v5qA12 VAL 107 HB -0.92 -0.02 -0.00 -0.04 2.12 1.13 1v5qA12 VAL 107 HG13 0.13 0.04 -0.04 -0.04 0.97 1.05 1v5qA12 VAL 107 HG23 -0.07 0.02 -0.26 -0.04 0.95 0.59 1v5qA12 ALA 108 H -0.01 0.15 0.14 -0.55 8.40 8.14 1v5qA12 ALA 108 HA -0.04 0.08 0.68 -0.75 4.34 4.31 1v5qA12 ALA 108 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1v5qA12 GLU 109 H -0.02 0.13 0.18 -0.55 8.60 8.35 1v5qA12 GLU 109 HA 0.05 0.17 0.78 -0.75 4.29 4.54 1v5qA12 GLU 109 HB2 0.00 -0.00 0.04 -0.04 2.09 2.09 1v5qA12 GLU 109 HB3 0.03 0.05 -0.00 -0.04 1.99 2.02 1v5qA12 GLU 109 HG2 0.01 0.01 -0.18 -0.04 2.34 2.13 1v5qA12 GLU 109 HG3 0.01 -0.03 0.02 -0.04 2.34 2.31 1v5qA12 SER 110 H 0.04 0.11 0.11 -0.55 8.46 8.17 1v5qA12 SER 110 HA 0.02 0.07 0.40 -0.75 4.49 4.23 1v5qA12 SER 110 HB2 0.02 -0.03 0.19 -0.04 3.95 4.09 1v5qA12 SER 110 HB3 0.01 0.02 0.02 -0.04 3.93 3.95 1v5qA12 VAL 111 H 0.01 0.26 0.31 -0.55 8.24 8.28 1v5qA12 VAL 111 HA 0.01 0.11 0.90 -0.75 4.13 4.39 1v5qA12 VAL 111 HB 0.00 0.05 0.06 -0.04 2.12 2.19 1v5qA12 VAL 111 HG13 0.00 0.02 -0.04 -0.04 0.97 0.91 1v5qA12 VAL 111 HG23 0.00 -0.03 -0.23 -0.04 0.95 0.65 1v5qA12 ILE 112 H 0.00 0.07 0.13 -0.55 8.25 7.90 1v5qA12 ILE 112 HA 0.00 0.06 0.43 -0.75 4.18 3.92 1v5qA12 ILE 112 HB 0.00 0.09 0.12 -0.04 1.89 2.06 1v5qA12 ILE 112 HG12 0.00 -0.03 0.06 -0.04 1.49 1.48 1v5qA12 ILE 112 HG13 0.00 -0.09 0.07 -0.04 1.21 1.15 1v5qA12 ILE 112 HG23 0.00 -0.02 0.05 -0.04 0.93 0.93 1v5qA12 ILE 112 HD13 0.00 0.08 -0.09 -0.04 0.88 0.83 1v5qA12 PRO 113 HA 0.00 0.12 0.53 -0.51 4.44 4.59 1v5qA12 PRO 113 HB2 0.00 -0.04 0.01 -0.04 2.28 2.21 1v5qA12 PRO 113 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 1v5qA12 PRO 113 HG2 0.00 0.01 0.08 -0.04 2.03 2.09 1v5qA12 PRO 113 HG3 0.00 0.04 0.09 -0.04 2.03 2.13 1v5qA12 PRO 113 HD2 0.00 0.07 0.23 -0.04 3.68 3.94 1v5qA12 PRO 113 HD3 0.00 0.13 0.24 -0.04 3.65 3.98 1v5qA12 SER 114 H 0.00 0.14 0.02 -0.55 8.46 8.07 1v5qA12 SER 114 HA 0.00 0.15 0.78 -0.75 4.49 4.66 1v5qA12 SER 114 HB2 0.00 0.03 0.11 -0.04 3.95 4.05 1v5qA12 SER 114 HB3 0.00 0.06 -0.15 -0.04 3.93 3.81 1v5qA12 SER 115 H 0.00 0.07 -0.01 -0.55 8.46 7.98 1v5qA12 SER 115 HA 0.00 0.07 0.40 -0.75 4.49 4.21 1v5qA12 SER 115 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 1v5qA12 SER 115 HB3 0.00 -0.01 0.11 -0.04 3.93 3.98 1v5qA12 GLY 116 H 0.00 0.12 0.16 -0.55 8.43 8.16 1v5qA12 GLY 116 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 1v5qA12 GLY 116 HA3 0.00 0.20 0.64 -0.51 4.01 4.34 1v5qA12 SER 117 H 0.00 0.30 0.21 -0.55 8.46 8.43 1v5qA12 SER 117 HA 0.00 0.13 0.60 -0.75 4.49 4.46 1v5qA12 SER 117 HB2 0.00 -0.10 -0.16 -0.04 3.95 3.65 1v5qA12 SER 117 HB3 0.00 0.12 -0.03 -0.04 3.93 3.98 1v5qA12 GLY 118 H 0.00 0.17 0.16 -0.55 8.43 8.22 1v5qA12 GLY 118 HA2 0.00 0.18 0.87 -0.51 4.01 4.55 1v5qA12 GLY 118 HA3 0.00 0.01 0.30 -0.51 4.01 3.81 1v5qA12 PRO 119 HA 0.00 0.13 0.52 -0.51 4.44 4.58 1v5qA12 PRO 119 HB2 0.00 0.02 -0.00 -0.04 2.28 2.25 1v5qA12 PRO 119 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1v5qA12 PRO 119 HG2 0.00 -0.00 0.13 -0.04 2.03 2.12 1v5qA12 PRO 119 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 1v5qA12 PRO 119 HD2 0.00 0.06 0.24 -0.04 3.68 3.94 1v5qA12 PRO 119 HD3 0.00 0.19 0.27 -0.04 3.65 4.07 1v5qA12 SER 120 H 0.00 0.05 0.03 -0.55 8.46 8.00 1v5qA12 SER 120 HA 0.00 -0.00 0.33 -0.75 4.49 4.06 1v5qA12 SER 120 HB2 0.00 0.04 -0.05 -0.04 3.95 3.90 1v5qA12 SER 120 HB3 0.00 0.00 0.09 -0.04 3.93 3.98 1v5qA12 SER 121 H 0.00 0.12 0.19 -0.55 8.46 8.23 1v5qA12 SER 121 HA 0.00 0.22 1.01 -0.75 4.49 4.97 1v5qA12 SER 121 HB2 0.00 -0.01 0.05 -0.04 3.95 3.94 1v5qA12 SER 121 HB3 0.00 0.12 0.05 -0.04 3.93 4.07 1v5qA12 GLY 122 H 0.00 0.20 0.04 -0.55 8.43 8.13 1v5qA12 GLY 122 HA2 0.00 0.05 0.18 -0.51 4.01 3.73 1v5qA12 GLY 122 HA3 0.00 0.19 0.54 -0.51 4.01 4.23