============================================================================= 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 16.051 -8.391 -1.129 -99.200 -91.000 PHE 29 1.000 -3.686 11.890 4.066 -99.200 -91.000 PHE 38 1.000 -20.837 -12.316 4.473 -99.200 -91.000 TYR 51 0.840 -11.162 5.731 -7.001 -99.200 -91.000 PHE 83 1.000 -13.142 -0.564 4.742 -99.200 -91.000 PHE 105 1.000 10.086 -2.839 -3.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v5qA16 GLY 1 HA2 0.00 -0.11 0.21 -0.51 4.01 3.60 1v5qA16 GLY 1 HA3 0.00 -0.01 0.12 -0.51 4.01 3.61 1v5qA16 SER 2 H 0.00 0.04 0.09 -0.55 8.46 8.04 1v5qA16 SER 2 HA -0.00 0.10 0.53 -0.75 4.49 4.36 1v5qA16 SER 2 HB2 0.00 0.02 -0.02 -0.04 3.95 3.90 1v5qA16 SER 2 HB3 -0.00 -0.00 0.07 -0.04 3.93 3.96 1v5qA16 SER 3 H 0.00 0.15 0.15 -0.55 8.46 8.22 1v5qA16 SER 3 HA 0.00 0.20 0.94 -0.75 4.49 4.87 1v5qA16 SER 3 HB2 0.00 0.07 0.04 -0.04 3.95 4.02 1v5qA16 SER 3 HB3 0.00 -0.03 0.20 -0.04 3.93 4.05 1v5qA16 GLY 4 H 0.00 0.37 0.18 -0.55 8.43 8.43 1v5qA16 GLY 4 HA2 0.00 0.12 0.53 -0.51 4.01 4.15 1v5qA16 GLY 4 HA3 0.00 0.01 0.22 -0.51 4.01 3.73 1v5qA16 SER 5 H 0.00 0.27 0.11 -0.55 8.46 8.30 1v5qA16 SER 5 HA 0.00 0.08 0.65 -0.75 4.49 4.48 1v5qA16 SER 5 HB2 0.00 0.02 -0.27 -0.04 3.95 3.66 1v5qA16 SER 5 HB3 0.00 0.05 -0.05 -0.04 3.93 3.90 1v5qA16 SER 6 H 0.00 0.14 0.11 -0.55 8.46 8.16 1v5qA16 SER 6 HA 0.00 0.02 0.51 -0.75 4.49 4.26 1v5qA16 SER 6 HB2 0.00 -0.00 0.10 -0.04 3.95 4.01 1v5qA16 SER 6 HB3 0.00 0.02 0.17 -0.04 3.93 4.08 1v5qA16 GLY 7 H 0.00 0.07 0.12 -0.55 8.43 8.08 1v5qA16 GLY 7 HA2 0.00 -0.12 0.37 -0.51 4.01 3.76 1v5qA16 GLY 7 HA3 0.00 0.24 0.80 -0.51 4.01 4.54 1v5qA16 ALA 8 H 0.00 -0.03 0.14 -0.55 8.40 7.98 1v5qA16 ALA 8 HA 0.00 0.29 0.97 -0.75 4.34 4.85 1v5qA16 ALA 8 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 1v5qA16 GLY 9 H 0.01 -0.05 0.13 -0.55 8.43 7.97 1v5qA16 GLY 9 HA2 0.01 0.01 0.35 -0.51 4.01 3.87 1v5qA16 GLY 9 HA3 0.01 0.24 0.76 -0.51 4.01 4.50 1v5qA16 GLN 10 H 0.01 0.06 0.16 -0.55 8.47 8.16 1v5qA16 GLN 10 HA 0.01 0.11 0.69 -0.75 4.36 4.42 1v5qA16 GLN 10 HB2 0.02 0.14 0.04 -0.04 2.15 2.31 1v5qA16 GLN 10 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 1v5qA16 GLN 10 HG2 0.01 -0.11 0.17 -0.04 2.40 2.44 1v5qA16 GLN 10 HG3 0.02 0.02 0.22 -0.04 2.39 2.61 1v5qA16 GLN 10 HE21 0.01 -0.05 0.06 -0.04 6.97 6.95 1v5qA16 GLN 10 HE22 0.01 0.01 0.04 -0.04 7.69 7.72 1v5qA16 VAL 11 H 0.02 0.11 0.19 -0.55 8.24 8.02 1v5qA16 VAL 11 HA 0.02 0.08 0.51 -0.75 4.13 3.99 1v5qA16 VAL 11 HB 0.02 -0.03 0.16 -0.04 2.12 2.22 1v5qA16 VAL 11 HG13 0.01 0.01 0.03 -0.04 0.97 0.99 1v5qA16 VAL 11 HG23 0.02 0.04 -0.04 -0.04 0.95 0.93 1v5qA16 VAL 12 H 0.02 0.07 0.15 -0.55 8.24 7.93 1v5qA16 VAL 12 HA 0.07 0.10 0.48 -0.75 4.13 4.03 1v5qA16 VAL 12 HB 0.00 -0.04 0.11 -0.04 2.12 2.16 1v5qA16 VAL 12 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 1v5qA16 VAL 12 HG23 -0.06 -0.03 0.01 -0.04 0.95 0.83 1v5qA16 HIS 13 H -0.18 0.17 0.15 -0.55 8.41 8.00 1v5qA16 HIS 13 HA -0.02 0.23 0.91 -0.75 4.63 4.99 1v5qA16 HIS 13 HB2 -0.03 0.01 0.09 -0.04 3.26 3.29 1v5qA16 HIS 13 HB3 -0.01 0.07 -0.11 -0.04 3.20 3.11 1v5qA16 HIS 13 HD2 -0.03 0.04 -0.28 -0.04 6.97 6.65 1v5qA16 HIS 13 HE1 0.02 0.04 -0.04 -0.04 7.75 7.73 1v5qA16 THR 14 H 0.03 0.22 0.19 -0.55 8.28 8.16 1v5qA16 THR 14 HA -0.27 0.18 1.12 -0.75 4.39 4.67 1v5qA16 THR 14 HB -0.17 0.01 0.02 -0.04 4.32 4.14 1v5qA16 THR 14 HG23 -0.09 0.05 -0.08 -0.04 1.22 1.06 1v5qA16 GLU 15 H -0.84 0.24 0.20 -0.55 8.60 7.66 1v5qA16 GLU 15 HA -0.15 0.21 1.05 -0.75 4.29 4.64 1v5qA16 GLU 15 HB2 -0.28 -0.03 0.01 -0.04 2.09 1.75 1v5qA16 GLU 15 HB3 0.00 0.07 -0.00 -0.04 1.99 2.02 1v5qA16 GLU 15 HG2 0.11 0.08 -0.14 -0.04 2.34 2.35 1v5qA16 GLU 15 HG3 0.07 -0.07 -0.30 -0.04 2.34 1.99 1v5qA16 THR 16 H -0.09 0.15 0.18 -0.55 8.28 7.97 1v5qA16 THR 16 HA -0.10 0.42 1.08 -0.75 4.39 5.04 1v5qA16 THR 16 HB -0.02 -0.03 -0.06 -0.04 4.32 4.17 1v5qA16 THR 16 HG23 -0.06 0.03 -0.14 -0.04 1.22 1.01 1v5qA16 THR 17 H 0.09 0.51 0.29 -0.55 8.28 8.62 1v5qA16 THR 17 HA 0.09 0.16 0.95 -0.75 4.39 4.83 1v5qA16 THR 17 HB 0.30 0.02 -0.11 -0.04 4.32 4.49 1v5qA16 THR 17 HG23 0.11 0.00 -0.09 -0.04 1.22 1.20 1v5qA16 GLU 18 H 0.03 0.18 0.14 -0.55 8.60 8.41 1v5qA16 GLU 18 HA 0.00 0.18 0.79 -0.75 4.29 4.51 1v5qA16 GLU 18 HB2 0.00 -0.00 -0.05 -0.04 2.09 2.00 1v5qA16 GLU 18 HB3 0.01 0.00 0.10 -0.04 1.99 2.07 1v5qA16 GLU 18 HG2 -0.01 0.05 -0.33 -0.04 2.34 2.02 1v5qA16 GLU 18 HG3 -0.01 -0.03 -0.14 -0.04 2.34 2.12 1v5qA16 VAL 19 H -0.01 0.42 0.22 -0.55 8.24 8.32 1v5qA16 VAL 19 HA -0.00 0.17 0.97 -0.75 4.13 4.51 1v5qA16 VAL 19 HB -0.03 -0.08 0.15 -0.04 2.12 2.12 1v5qA16 VAL 19 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 1v5qA16 VAL 19 HG23 0.00 0.03 -0.23 -0.04 0.95 0.71 1v5qA16 VAL 20 H -0.00 0.21 0.13 -0.55 8.24 8.03 1v5qA16 VAL 20 HA -0.02 0.38 1.05 -0.75 4.13 4.79 1v5qA16 VAL 20 HB 0.00 -0.01 0.15 -0.04 2.12 2.22 1v5qA16 VAL 20 HG13 0.01 0.00 -0.17 -0.04 0.97 0.78 1v5qA16 VAL 20 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.77 1v5qA16 LEU 21 H -0.02 0.34 0.28 -0.55 8.37 8.42 1v5qA16 LEU 21 HA 0.06 0.20 0.96 -0.75 4.35 4.83 1v5qA16 LEU 21 HB2 0.07 -0.06 -0.03 -0.04 1.64 1.58 1v5qA16 LEU 21 HB3 0.18 0.03 -0.07 -0.04 1.64 1.74 1v5qA16 LEU 21 HG -0.02 -0.07 -0.47 -0.04 1.64 1.04 1v5qA16 LEU 21 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.74 1v5qA16 LEU 21 HD23 0.03 0.01 -0.19 -0.04 0.89 0.69 1v5qA16 THR 22 H 0.09 0.16 0.12 -0.55 8.28 8.11 1v5qA16 THR 22 HA 0.14 0.45 0.99 -0.75 4.39 5.22 1v5qA16 THR 22 HB 0.03 -0.06 0.14 -0.04 4.32 4.39 1v5qA16 THR 22 HG23 0.03 0.03 -0.01 -0.04 1.22 1.23 1v5qA16 ALA 23 H 0.17 0.26 -0.15 -0.55 8.40 8.13 1v5qA16 ALA 23 HA -0.62 -0.07 0.16 -0.75 4.34 3.06 1v5qA16 ALA 23 HB3 -0.42 -0.01 0.03 -0.04 1.41 0.97 1v5qA16 ASP 24 H -0.14 0.64 0.42 -0.55 8.40 8.77 1v5qA16 ASP 24 HA -0.05 0.11 0.34 -0.75 4.63 4.29 1v5qA16 ASP 24 HB2 -0.06 0.43 -0.02 -0.04 2.71 3.01 1v5qA16 ASP 24 HB3 -0.05 -0.59 -0.15 -0.04 2.70 1.87 1v5qA16 PRO 25 HA -0.05 0.19 0.50 -0.51 4.44 4.57 1v5qA16 PRO 25 HB2 -0.02 0.01 0.04 -0.04 2.28 2.26 1v5qA16 PRO 25 HB3 -0.03 0.06 0.11 -0.04 2.02 2.13 1v5qA16 PRO 25 HG2 -0.02 0.01 0.05 -0.04 2.03 2.03 1v5qA16 PRO 25 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 1v5qA16 PRO 25 HD2 -0.03 0.02 0.20 -0.04 3.68 3.83 1v5qA16 PRO 25 HD3 -0.03 0.20 0.21 -0.04 3.65 3.99 1v5qA16 VAL 26 H -0.04 -0.05 -0.37 -0.55 8.24 7.22 1v5qA16 VAL 26 HA -0.03 0.25 0.91 -0.75 4.13 4.51 1v5qA16 VAL 26 HB -0.02 -0.04 0.07 -0.04 2.12 2.10 1v5qA16 VAL 26 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.78 1v5qA16 VAL 26 HG23 -0.02 -0.00 -0.18 -0.04 0.95 0.72 1v5qA16 THR 27 H -0.04 0.12 -0.03 -0.55 8.28 7.78 1v5qA16 THR 27 HA -0.04 0.17 0.84 -0.75 4.39 4.61 1v5qA16 THR 27 HB -0.01 -0.08 -0.01 -0.04 4.32 4.18 1v5qA16 THR 27 HG23 0.00 0.02 -0.19 -0.04 1.22 1.01 1v5qA16 GLY 28 H -0.14 0.33 -0.29 -0.55 8.43 7.78 1v5qA16 GLY 28 HA2 -0.35 0.19 0.23 -0.51 4.01 3.57 1v5qA16 GLY 28 HA3 -0.50 0.02 0.30 -0.51 4.01 3.31 1v5qA16 PHE 29 H -0.19 -0.03 -0.00 -0.55 8.34 7.57 1v5qA16 PHE 29 HA -0.01 0.25 0.86 -0.75 4.62 4.96 1v5qA16 PHE 29 HB2 -0.01 -0.05 -0.05 -0.04 3.15 2.99 1v5qA16 PHE 29 HB3 -0.01 0.03 -0.06 -0.04 3.06 2.98 1v5qA16 PHE 29 HD2 -0.01 -0.00 -0.23 -0.04 7.28 7.00 1v5qA16 PHE 29 HE2 -0.01 0.18 -0.21 -0.04 7.38 7.31 1v5qA16 PHE 29 HZ -0.01 0.07 -0.57 -0.04 7.32 6.78 1v5qA16 GLY 30 H 0.04 -0.06 -0.08 -0.55 8.43 7.79 1v5qA16 GLY 30 HA2 0.05 0.04 0.28 -0.51 4.01 3.87 1v5qA16 GLY 30 HA3 0.02 0.09 0.30 -0.51 4.01 3.91 1v5qA16 ILE 31 H 0.10 0.12 -0.03 -0.55 8.25 7.88 1v5qA16 ILE 31 HA 0.01 0.28 1.00 -0.75 4.18 4.71 1v5qA16 ILE 31 HB 0.05 -0.06 -0.08 -0.04 1.89 1.76 1v5qA16 ILE 31 HG12 0.03 0.16 -0.30 -0.04 1.49 1.34 1v5qA16 ILE 31 HG13 0.13 -0.19 -0.75 -0.04 1.21 0.36 1v5qA16 ILE 31 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.81 1v5qA16 ILE 31 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.69 1v5qA16 GLN 32 H 0.05 0.54 0.27 -0.55 8.47 8.79 1v5qA16 GLN 32 HA 0.08 0.16 1.03 -0.75 4.36 4.87 1v5qA16 GLN 32 HB2 0.25 0.10 0.13 -0.04 2.15 2.59 1v5qA16 GLN 32 HB3 0.17 0.05 -0.01 -0.04 2.02 2.20 1v5qA16 GLN 32 HG2 0.14 0.09 -0.19 -0.04 2.40 2.40 1v5qA16 GLN 32 HG3 0.29 -0.03 -0.17 -0.04 2.39 2.44 1v5qA16 GLN 32 HE21 0.08 -0.02 -0.06 -0.04 6.97 6.92 1v5qA16 GLN 32 HE22 0.07 0.01 -0.03 -0.04 7.69 7.69 1v5qA16 LEU 33 H 0.01 0.15 0.12 -0.55 8.37 8.11 1v5qA16 LEU 33 HA 0.05 0.18 0.68 -0.75 4.35 4.50 1v5qA16 LEU 33 HB2 -0.32 -0.00 -0.01 -0.04 1.64 1.28 1v5qA16 LEU 33 HB3 -0.06 0.04 -0.02 -0.04 1.64 1.57 1v5qA16 LEU 33 HG -0.14 -0.03 -0.15 -0.04 1.64 1.28 1v5qA16 LEU 33 HD13 -0.02 0.02 -0.25 -0.04 0.93 0.63 1v5qA16 LEU 33 HD23 -0.07 -0.02 -0.26 -0.04 0.89 0.50 1v5qA16 GLN 34 H 0.13 0.23 0.19 -0.55 8.47 8.47 1v5qA16 GLN 34 HA 0.21 0.12 1.01 -0.75 4.36 4.95 1v5qA16 GLN 34 HB2 0.07 0.06 0.09 -0.04 2.15 2.33 1v5qA16 GLN 34 HB3 0.09 0.03 0.09 -0.04 2.02 2.19 1v5qA16 GLN 34 HG2 0.06 0.02 0.17 -0.04 2.40 2.61 1v5qA16 GLN 34 HG3 0.10 -0.21 0.39 -0.04 2.39 2.63 1v5qA16 GLN 34 HE21 0.04 -0.02 0.01 -0.04 6.97 6.96 1v5qA16 GLN 34 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 1v5qA16 GLY 35 H -0.04 0.12 0.09 -0.55 8.43 8.06 1v5qA16 GLY 35 HA2 0.15 0.22 0.83 -0.51 4.01 4.70 1v5qA16 GLY 35 HA3 -0.59 -0.06 0.32 -0.51 4.01 3.16 1v5qA16 SER 36 H -0.22 0.25 0.18 -0.55 8.46 8.12 1v5qA16 SER 36 HA -0.13 0.11 0.61 -0.75 4.49 4.32 1v5qA16 SER 36 HB2 -0.01 0.01 -0.25 -0.04 3.95 3.65 1v5qA16 SER 36 HB3 -0.02 0.23 -0.04 -0.04 3.93 4.07 1v5qA16 VAL 37 H -0.21 0.13 0.17 -0.55 8.24 7.77 1v5qA16 VAL 37 HA -0.24 0.12 0.61 -0.75 4.13 3.86 1v5qA16 VAL 37 HB -0.49 0.03 0.07 -0.04 2.12 1.69 1v5qA16 VAL 37 HG13 -0.24 -0.01 0.01 -0.04 0.97 0.69 1v5qA16 VAL 37 HG23 -1.13 0.01 0.03 -0.04 0.95 -0.19 1v5qA16 PHE 38 H -0.13 0.01 0.05 -0.55 8.34 7.72 1v5qA16 PHE 38 HA -0.02 0.21 0.85 -0.75 4.62 4.91 1v5qA16 PHE 38 HB2 -0.01 -0.02 0.07 -0.04 3.15 3.15 1v5qA16 PHE 38 HB3 -0.01 0.05 0.00 -0.04 3.06 3.06 1v5qA16 PHE 38 HD2 -0.01 0.04 0.00 -0.04 7.28 7.27 1v5qA16 PHE 38 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 1v5qA16 PHE 38 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 1v5qA16 ALA 39 H 0.14 0.37 0.20 -0.55 8.40 8.57 1v5qA16 ALA 39 HA 0.07 0.04 0.30 -0.75 4.34 4.00 1v5qA16 ALA 39 HB3 0.04 0.07 -0.11 -0.04 1.41 1.37 1v5qA16 THR 40 H 0.04 0.03 0.01 -0.55 8.28 7.80 1v5qA16 THR 40 HA 0.03 0.25 0.91 -0.75 4.39 4.83 1v5qA16 THR 40 HB 0.02 -0.13 0.17 -0.04 4.32 4.35 1v5qA16 THR 40 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 1v5qA16 GLU 41 H 0.02 -0.10 0.18 -0.55 8.60 8.16 1v5qA16 GLU 41 HA 0.02 0.30 1.01 -0.75 4.29 4.87 1v5qA16 GLU 41 HB2 0.02 0.02 0.07 -0.04 2.09 2.15 1v5qA16 GLU 41 HB3 0.02 0.05 0.01 -0.04 1.99 2.03 1v5qA16 GLU 41 HG2 0.02 -0.08 0.13 -0.04 2.34 2.36 1v5qA16 GLU 41 HG3 0.02 -0.03 0.03 -0.04 2.34 2.31 1v5qA16 THR 42 H 0.03 -0.18 0.10 -0.55 8.28 7.68 1v5qA16 THR 42 HA 0.04 0.48 0.92 -0.75 4.39 5.08 1v5qA16 THR 42 HB 0.03 0.05 0.08 -0.04 4.32 4.43 1v5qA16 THR 42 HG23 0.02 -0.03 -0.20 -0.04 1.22 0.96 1v5qA16 LEU 43 H 0.04 0.16 0.10 -0.55 8.37 8.12 1v5qA16 LEU 43 HA 0.05 0.25 0.88 -0.75 4.35 4.77 1v5qA16 LEU 43 HB2 0.10 -0.12 -0.06 -0.04 1.64 1.52 1v5qA16 LEU 43 HB3 0.06 0.09 0.02 -0.04 1.64 1.77 1v5qA16 LEU 43 HG 0.06 0.08 -0.01 -0.04 1.64 1.72 1v5qA16 LEU 43 HD13 0.05 -0.03 0.00 -0.04 0.93 0.92 1v5qA16 LEU 43 HD23 0.14 0.04 -0.05 -0.04 0.89 0.98 1v5qA16 SER 44 H 0.03 -0.09 -0.01 -0.55 8.46 7.85 1v5qA16 SER 44 HA 0.02 0.00 0.29 -0.75 4.49 4.05 1v5qA16 SER 44 HB2 0.03 -0.13 -0.20 -0.04 3.95 3.61 1v5qA16 SER 44 HB3 0.03 0.15 0.11 -0.04 3.93 4.17 1v5qA16 SER 45 H 0.03 -0.04 -0.67 -0.55 8.46 7.24 1v5qA16 SER 45 HA 0.02 0.04 0.33 -0.75 4.49 4.12 1v5qA16 SER 45 HB2 0.03 -0.03 0.18 -0.04 3.95 4.08 1v5qA16 SER 45 HB3 0.03 0.15 -0.28 -0.04 3.93 3.79 1v5qA16 PRO 46 HA 0.02 0.11 0.50 -0.51 4.44 4.56 1v5qA16 PRO 46 HB2 0.01 0.04 -0.08 -0.04 2.28 2.21 1v5qA16 PRO 46 HB3 0.01 0.14 0.08 -0.04 2.02 2.21 1v5qA16 PRO 46 HG2 0.01 0.02 0.02 -0.04 2.03 2.05 1v5qA16 PRO 46 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 1v5qA16 PRO 46 HD2 0.02 0.12 0.19 -0.04 3.68 3.97 1v5qA16 PRO 46 HD3 0.01 0.09 0.15 -0.04 3.65 3.87 1v5qA16 PRO 47 HA 0.06 0.20 0.63 -0.51 4.44 4.82 1v5qA16 PRO 47 HB2 -0.01 -0.06 0.05 -0.04 2.28 2.22 1v5qA16 PRO 47 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 1v5qA16 PRO 47 HG2 -0.02 0.02 0.08 -0.04 2.03 2.06 1v5qA16 PRO 47 HG3 -0.02 -0.06 0.04 -0.04 2.03 1.95 1v5qA16 PRO 47 HD2 0.00 0.28 0.17 -0.04 3.68 4.10 1v5qA16 PRO 47 HD3 0.01 0.10 0.14 -0.04 3.65 3.86 1v5qA16 LEU 48 H 0.05 0.26 0.31 -0.55 8.37 8.45 1v5qA16 LEU 48 HA 0.02 0.23 0.72 -0.75 4.35 4.57 1v5qA16 LEU 48 HB2 0.04 -0.07 0.06 -0.04 1.64 1.64 1v5qA16 LEU 48 HB3 0.03 0.01 -0.02 -0.04 1.64 1.62 1v5qA16 LEU 48 HG 0.03 0.18 0.05 -0.04 1.64 1.86 1v5qA16 LEU 48 HD13 0.03 -0.02 0.01 -0.04 0.93 0.91 1v5qA16 LEU 48 HD23 0.02 -0.03 -0.10 -0.04 0.89 0.74 1v5qA16 ILE 49 H 0.02 0.09 0.20 -0.55 8.25 8.01 1v5qA16 ILE 49 HA 0.03 0.11 0.39 -0.75 4.18 3.95 1v5qA16 ILE 49 HB 0.01 -0.03 0.28 -0.04 1.89 2.11 1v5qA16 ILE 49 HG12 -0.00 -0.00 -0.03 -0.04 1.49 1.41 1v5qA16 ILE 49 HG13 0.00 -0.04 0.05 -0.04 1.21 1.19 1v5qA16 ILE 49 HG23 -0.00 0.03 -0.30 -0.04 0.93 0.61 1v5qA16 ILE 49 HD13 -0.01 0.04 -0.08 -0.04 0.88 0.79 1v5qA16 SER 50 H 0.08 0.34 0.54 -0.55 8.46 8.87 1v5qA16 SER 50 HA 0.08 0.02 0.36 -0.75 4.49 4.20 1v5qA16 SER 50 HB2 0.13 -0.05 -0.47 -0.04 3.95 3.52 1v5qA16 SER 50 HB3 0.14 -0.10 -0.31 -0.04 3.93 3.62 1v5qA16 TYR 51 H 0.16 0.26 0.11 -0.55 8.29 8.27 1v5qA16 TYR 51 HA 0.02 0.21 0.69 -0.75 4.56 4.73 1v5qA16 TYR 51 HB2 0.03 0.09 -0.21 -0.04 3.06 2.93 1v5qA16 TYR 51 HB3 0.03 -0.08 -0.08 -0.04 2.98 2.81 1v5qA16 TYR 51 HD2 0.02 -0.00 -0.17 -0.04 7.15 6.95 1v5qA16 TYR 51 HE2 0.01 -0.03 -0.12 -0.04 6.85 6.67 1v5qA16 ILE 52 H -0.73 0.24 0.03 -0.55 8.25 7.23 1v5qA16 ILE 52 HA -0.22 0.17 1.03 -0.75 4.18 4.41 1v5qA16 ILE 52 HB -0.22 -0.01 0.08 -0.04 1.89 1.70 1v5qA16 ILE 52 HG12 -0.07 -0.01 -0.18 -0.04 1.49 1.18 1v5qA16 ILE 52 HG13 -0.10 -0.19 -0.64 -0.04 1.21 0.24 1v5qA16 ILE 52 HG23 -0.10 0.09 -0.21 -0.04 0.93 0.67 1v5qA16 ILE 52 HD13 -0.05 -0.00 -0.33 -0.04 0.88 0.45 1v5qA16 GLU 53 H -0.15 0.24 -0.07 -0.55 8.60 8.07 1v5qA16 GLU 53 HA 0.00 -0.01 0.28 -0.75 4.29 3.81 1v5qA16 GLU 53 HB2 0.03 -0.13 0.12 -0.04 2.09 2.06 1v5qA16 GLU 53 HB3 0.03 0.16 -0.03 -0.04 1.99 2.11 1v5qA16 GLU 53 HG2 0.10 0.00 -0.01 -0.04 2.34 2.39 1v5qA16 GLU 53 HG3 0.23 0.00 0.02 -0.04 2.34 2.56 1v5qA16 ALA 54 H 0.06 0.06 0.15 -0.55 8.40 8.12 1v5qA16 ALA 54 HA -0.03 0.20 0.69 -0.75 4.34 4.44 1v5qA16 ALA 54 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1v5qA16 ASP 55 H -0.00 0.18 0.14 -0.55 8.40 8.17 1v5qA16 ASP 55 HA -0.00 0.05 0.32 -0.75 4.63 4.24 1v5qA16 ASP 55 HB2 0.01 -0.05 -0.11 -0.04 2.71 2.51 1v5qA16 ASP 55 HB3 0.00 0.10 0.00 -0.04 2.70 2.76 1v5qA16 SER 56 H -0.01 0.02 -0.73 -0.55 8.46 7.19 1v5qA16 SER 56 HA -0.00 0.28 0.85 -0.75 4.49 4.86 1v5qA16 SER 56 HB2 0.01 0.01 -0.23 -0.04 3.95 3.70 1v5qA16 SER 56 HB3 -0.01 0.07 -0.34 -0.04 3.93 3.60 1v5qA16 PRO 57 HA 0.01 0.09 0.56 -0.51 4.44 4.60 1v5qA16 PRO 57 HB2 0.07 -0.07 0.09 -0.04 2.28 2.33 1v5qA16 PRO 57 HB3 0.03 0.06 0.18 -0.04 2.02 2.25 1v5qA16 PRO 57 HG2 0.12 -0.05 0.23 -0.04 2.03 2.28 1v5qA16 PRO 57 HG3 0.02 0.20 0.26 -0.04 2.03 2.46 1v5qA16 PRO 57 HD2 0.03 -0.01 -0.09 -0.04 3.68 3.58 1v5qA16 PRO 57 HD3 -0.00 0.23 0.24 -0.04 3.65 4.08 1v5qA16 ALA 58 H 0.03 0.28 -0.21 -0.55 8.40 7.96 1v5qA16 ALA 58 HA 0.02 0.05 0.52 -0.75 4.34 4.17 1v5qA16 ALA 58 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1v5qA16 GLU 59 H -0.01 0.12 -0.44 -0.55 8.60 7.72 1v5qA16 GLU 59 HA -0.04 0.22 0.71 -0.75 4.29 4.43 1v5qA16 GLU 59 HB2 -0.07 0.24 0.02 -0.04 2.09 2.24 1v5qA16 GLU 59 HB3 -0.03 -0.06 0.03 -0.04 1.99 1.89 1v5qA16 GLU 59 HG2 -0.04 -0.10 0.03 -0.04 2.34 2.19 1v5qA16 GLU 59 HG3 -0.03 -0.00 0.05 -0.04 2.34 2.32 1v5qA16 ARG 60 H -0.01 0.10 -0.29 -0.55 8.46 7.72 1v5qA16 ARG 60 HA -0.01 0.08 0.40 -0.75 4.34 4.06 1v5qA16 ARG 60 HB2 0.00 -0.00 0.20 -0.04 1.90 2.06 1v5qA16 ARG 60 HB3 0.00 0.01 -0.05 -0.04 1.80 1.72 1v5qA16 ARG 60 HG2 -0.00 -0.03 -0.00 -0.04 1.67 1.60 1v5qA16 ARG 60 HG3 -0.00 0.05 -0.08 -0.04 1.67 1.60 1v5qA16 ARG 60 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 1v5qA16 ARG 60 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 1v5qA16 CYS 61 H -0.00 0.28 -0.21 -0.55 8.50 8.03 1v5qA16 CYS 61 HA -0.01 0.07 0.37 -0.75 4.58 4.26 1v5qA16 CYS 61 HB2 -0.00 0.15 0.11 -0.04 2.97 3.19 1v5qA16 CYS 61 HB3 -0.01 -0.11 -0.07 -0.04 2.97 2.74 1v5qA16 GLY 62 H -0.02 0.16 -0.57 -0.55 8.43 7.46 1v5qA16 GLY 62 HA2 -0.02 0.13 0.25 -0.51 4.01 3.86 1v5qA16 GLY 62 HA3 -0.02 0.14 0.42 -0.51 4.01 4.05 1v5qA16 VAL 63 H -0.02 0.43 -0.68 -0.55 8.24 7.42 1v5qA16 VAL 63 HA -0.03 0.04 0.24 -0.75 4.13 3.63 1v5qA16 VAL 63 HB -0.02 -0.03 0.00 -0.04 2.12 2.03 1v5qA16 VAL 63 HG13 -0.03 0.03 0.02 -0.04 0.97 0.95 1v5qA16 VAL 63 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 1v5qA16 LEU 64 H -0.01 -0.05 -0.89 -0.55 8.37 6.87 1v5qA16 LEU 64 HA -0.01 -0.02 0.50 -0.75 4.35 4.07 1v5qA16 LEU 64 HB2 -0.02 0.25 0.14 -0.04 1.64 1.96 1v5qA16 LEU 64 HB3 -0.02 -0.05 -0.02 -0.04 1.64 1.51 1v5qA16 LEU 64 HG -0.01 -0.12 -0.09 -0.04 1.64 1.38 1v5qA16 LEU 64 HD13 -0.01 -0.00 0.05 -0.04 0.93 0.93 1v5qA16 LEU 64 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 1v5qA16 GLN 65 H -0.00 0.14 0.22 -0.55 8.47 8.28 1v5qA16 GLN 65 HA -0.01 0.19 0.75 -0.75 4.36 4.54 1v5qA16 GLN 65 HB2 -0.00 0.07 -0.00 -0.04 2.15 2.17 1v5qA16 GLN 65 HB3 0.01 -0.03 -0.06 -0.04 2.02 1.89 1v5qA16 GLN 65 HG2 0.00 0.07 0.04 -0.04 2.40 2.47 1v5qA16 GLN 65 HG3 -0.00 -0.01 0.07 -0.04 2.39 2.40 1v5qA16 GLN 65 HE21 0.01 0.05 0.02 -0.04 6.97 7.01 1v5qA16 GLN 65 HE22 0.01 -0.05 0.00 -0.04 7.69 7.61 1v5qA16 ILE 66 H -0.00 0.11 0.11 -0.55 8.25 7.92 1v5qA16 ILE 66 HA 0.01 0.08 0.43 -0.75 4.18 3.95 1v5qA16 ILE 66 HB 0.02 -0.05 0.16 -0.04 1.89 1.98 1v5qA16 ILE 66 HG12 -0.02 -0.02 0.01 -0.04 1.49 1.42 1v5qA16 ILE 66 HG13 0.01 -0.02 0.06 -0.04 1.21 1.23 1v5qA16 ILE 66 HG23 0.05 0.04 0.02 -0.04 0.93 1.01 1v5qA16 ILE 66 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 1v5qA16 GLY 67 H 0.03 0.72 0.29 -0.55 8.43 8.92 1v5qA16 GLY 67 HA2 0.03 -0.08 0.17 -0.51 4.01 3.62 1v5qA16 GLY 67 HA3 0.03 0.06 0.50 -0.51 4.01 4.09 1v5qA16 ASP 68 H 0.02 -0.13 0.17 -0.55 8.40 7.91 1v5qA16 ASP 68 HA 0.02 0.27 0.70 -0.75 4.63 4.87 1v5qA16 ASP 68 HB2 0.01 -0.10 0.10 -0.04 2.71 2.69 1v5qA16 ASP 68 HB3 0.02 -0.11 0.11 -0.04 2.70 2.68 1v5qA16 ARG 69 H 0.02 0.19 0.13 -0.55 8.46 8.26 1v5qA16 ARG 69 HA 0.01 0.25 0.95 -0.75 4.34 4.80 1v5qA16 ARG 69 HB2 -0.00 -0.01 0.05 -0.04 1.90 1.90 1v5qA16 ARG 69 HB3 0.01 0.07 -0.01 -0.04 1.80 1.82 1v5qA16 ARG 69 HG2 0.03 -0.13 0.36 -0.04 1.67 1.88 1v5qA16 ARG 69 HG3 0.01 -0.02 0.04 -0.04 1.67 1.65 1v5qA16 ARG 69 HD2 0.02 0.05 -0.08 -0.04 3.22 3.17 1v5qA16 ARG 69 HD3 0.03 -0.15 0.11 -0.04 3.22 3.17 1v5qA16 VAL 70 H 0.00 0.28 -0.05 -0.55 8.24 7.93 1v5qA16 VAL 70 HA -0.00 0.24 0.84 -0.75 4.13 4.45 1v5qA16 VAL 70 HB -0.01 -0.09 0.00 -0.04 2.12 1.98 1v5qA16 VAL 70 HG13 -0.01 -0.01 0.08 -0.04 0.97 0.99 1v5qA16 VAL 70 HG23 -0.03 -0.04 -0.00 -0.04 0.95 0.84 1v5qA16 MET 71 H -0.01 0.90 0.45 -0.55 8.47 9.26 1v5qA16 MET 71 HA -0.01 0.18 0.63 -0.75 4.52 4.56 1v5qA16 MET 71 HB2 -0.02 -0.06 0.02 -0.04 2.15 2.05 1v5qA16 MET 71 HB3 -0.02 -0.03 0.04 -0.04 2.03 1.98 1v5qA16 MET 71 HG2 -0.02 0.07 -0.11 -0.04 2.63 2.53 1v5qA16 MET 71 HG3 -0.03 -0.01 -0.17 -0.04 2.56 2.31 1v5qA16 MET 71 HE3 -0.01 0.01 -0.13 -0.04 2.10 1.92 1v5qA16 ALA 72 H -0.02 0.26 0.25 -0.55 8.40 8.34 1v5qA16 ALA 72 HA -0.03 0.18 0.89 -0.75 4.34 4.63 1v5qA16 ALA 72 HB3 -0.02 -0.00 -0.11 -0.04 1.41 1.23 1v5qA16 ILE 73 H -0.04 0.17 0.23 -0.55 8.25 8.06 1v5qA16 ILE 73 HA -0.08 0.19 0.95 -0.75 4.18 4.49 1v5qA16 ILE 73 HB -0.06 -0.04 0.04 -0.04 1.89 1.80 1v5qA16 ILE 73 HG12 -0.07 0.03 -0.00 -0.04 1.49 1.40 1v5qA16 ILE 73 HG13 -0.05 0.01 -0.32 -0.04 1.21 0.82 1v5qA16 ILE 73 HG23 -0.10 0.03 0.01 -0.04 0.93 0.83 1v5qA16 ILE 73 HD13 -0.07 0.00 -0.01 -0.04 0.88 0.76 1v5qA16 ASN 74 H -0.05 -0.17 0.20 -0.55 8.53 7.96 1v5qA16 ASN 74 HA -0.06 0.01 0.44 -0.75 4.76 4.40 1v5qA16 ASN 74 HB2 -0.04 0.03 0.31 -0.04 2.88 3.14 1v5qA16 ASN 74 HB3 -0.08 0.15 0.45 -0.04 2.79 3.27 1v5qA16 ASN 74 HD21 -0.04 0.08 0.05 -0.04 7.03 7.08 1v5qA16 ASN 74 HD22 -0.03 -0.05 -0.04 -0.04 7.74 7.58 1v5qA16 GLY 75 H -0.03 0.14 0.11 -0.55 8.43 8.09 1v5qA16 GLY 75 HA2 -0.02 0.05 0.34 -0.51 4.01 3.88 1v5qA16 GLY 75 HA3 -0.02 0.23 0.72 -0.51 4.01 4.42 1v5qA16 ILE 76 H -0.02 0.10 -0.53 -0.55 8.25 7.24 1v5qA16 ILE 76 HA -0.01 0.19 0.43 -0.75 4.18 4.03 1v5qA16 ILE 76 HB -0.02 -0.13 -0.01 -0.04 1.89 1.69 1v5qA16 ILE 76 HG12 -0.02 0.04 -0.03 -0.04 1.49 1.44 1v5qA16 ILE 76 HG13 -0.02 0.00 -0.03 -0.04 1.21 1.12 1v5qA16 ILE 76 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.69 1v5qA16 ILE 76 HD13 -0.01 0.02 -0.03 -0.04 0.88 0.83 1v5qA16 PRO 77 HA -0.01 0.26 0.61 -0.51 4.44 4.79 1v5qA16 PRO 77 HB2 -0.01 0.02 0.08 -0.04 2.28 2.33 1v5qA16 PRO 77 HB3 -0.01 0.05 0.09 -0.04 2.02 2.10 1v5qA16 PRO 77 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.07 1v5qA16 PRO 77 HG3 -0.01 0.05 0.09 -0.04 2.03 2.13 1v5qA16 PRO 77 HD2 -0.01 0.03 0.13 -0.04 3.68 3.79 1v5qA16 PRO 77 HD3 -0.01 0.19 0.24 -0.04 3.65 4.03 1v5qA16 THR 78 H -0.02 0.40 0.39 -0.55 8.28 8.50 1v5qA16 THR 78 HA -0.01 -0.13 0.32 -0.75 4.39 3.81 1v5qA16 THR 78 HB -0.02 -0.03 0.01 -0.04 4.32 4.24 1v5qA16 THR 78 HG23 -0.03 -0.03 -0.18 -0.04 1.22 0.94 1v5qA16 GLU 79 H -0.00 0.02 0.34 -0.55 8.60 8.42 1v5qA16 GLU 79 HA 0.01 0.03 0.32 -0.75 4.29 3.89 1v5qA16 GLU 79 HB2 -0.00 0.15 -0.50 -0.04 2.09 1.69 1v5qA16 GLU 79 HB3 0.00 -0.03 0.05 -0.04 1.99 1.96 1v5qA16 GLU 79 HG2 0.00 -0.09 0.07 -0.04 2.34 2.29 1v5qA16 GLU 79 HG3 0.01 -0.03 0.05 -0.04 2.34 2.32 1v5qA16 ASP 80 H 0.00 0.23 0.24 -0.55 8.40 8.33 1v5qA16 ASP 80 HA 0.01 0.07 0.48 -0.75 4.63 4.45 1v5qA16 ASP 80 HB2 0.00 0.12 -0.33 -0.04 2.71 2.45 1v5qA16 ASP 80 HB3 0.00 -0.02 -0.08 -0.04 2.70 2.57 1v5qA16 SER 81 H 0.01 0.15 0.16 -0.55 8.46 8.24 1v5qA16 SER 81 HA 0.01 0.08 0.36 -0.75 4.49 4.20 1v5qA16 SER 81 HB2 0.01 0.05 0.40 -0.04 3.95 4.36 1v5qA16 SER 81 HB3 0.01 -0.02 0.19 -0.04 3.93 4.07 1v5qA16 THR 82 H 0.02 0.09 0.25 -0.55 8.28 8.09 1v5qA16 THR 82 HA 0.07 0.31 0.89 -0.75 4.39 4.90 1v5qA16 THR 82 HB 0.09 0.02 0.10 -0.04 4.32 4.48 1v5qA16 THR 82 HG23 0.04 0.07 -0.09 -0.04 1.22 1.19 1v5qA16 PHE 83 H 0.21 0.29 0.08 -0.55 8.34 8.37 1v5qA16 PHE 83 HA 0.01 0.12 0.29 -0.75 4.62 4.28 1v5qA16 PHE 83 HB2 0.00 0.09 0.09 -0.04 3.15 3.29 1v5qA16 PHE 83 HB3 0.00 0.02 0.11 -0.04 3.06 3.15 1v5qA16 PHE 83 HD2 0.00 0.05 -0.37 -0.04 7.28 6.93 1v5qA16 PHE 83 HE2 0.01 0.10 -0.33 -0.04 7.38 7.12 1v5qA16 PHE 83 HZ 0.01 0.07 -0.05 -0.04 7.32 7.31 1v5qA16 GLU 84 H 0.17 0.05 -0.45 -0.55 8.60 7.83 1v5qA16 GLU 84 HA -0.14 0.13 0.42 -0.75 4.29 3.95 1v5qA16 GLU 84 HB2 0.08 -0.03 0.03 -0.04 2.09 2.12 1v5qA16 GLU 84 HB3 0.03 0.05 -0.05 -0.04 1.99 1.99 1v5qA16 GLU 84 HG2 0.15 0.04 0.00 -0.04 2.34 2.49 1v5qA16 GLU 84 HG3 0.31 -0.03 -0.03 -0.04 2.34 2.54 1v5qA16 GLU 85 H -0.01 0.28 -0.18 -0.55 8.60 8.14 1v5qA16 GLU 85 HA -0.02 0.06 0.36 -0.75 4.29 3.93 1v5qA16 GLU 85 HB2 -0.00 -0.10 0.31 -0.04 2.09 2.26 1v5qA16 GLU 85 HB3 -0.03 0.05 0.11 -0.04 1.99 2.08 1v5qA16 GLU 85 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1v5qA16 GLU 85 HG3 -0.00 -0.04 0.09 -0.04 2.34 2.34 1v5qA16 ALA 86 H -0.09 0.30 -0.09 -0.55 8.40 7.97 1v5qA16 ALA 86 HA -0.07 0.01 0.31 -0.75 4.34 3.83 1v5qA16 ALA 86 HB3 -0.13 0.05 0.02 -0.04 1.41 1.31 1v5qA16 ASN 87 H -0.24 0.24 -0.57 -0.55 8.53 7.41 1v5qA16 ASN 87 HA -0.11 0.02 0.45 -0.75 4.76 4.36 1v5qA16 ASN 87 HB2 -0.38 0.04 0.15 -0.04 2.88 2.65 1v5qA16 ASN 87 HB3 -0.11 0.11 0.10 -0.04 2.79 2.85 1v5qA16 ASN 87 HD21 -0.27 -0.00 0.05 -0.04 7.03 6.76 1v5qA16 ASN 87 HD22 -0.01 0.02 0.07 -0.04 7.74 7.77 1v5qA16 GLN 88 H -0.07 0.77 0.17 -0.55 8.47 8.80 1v5qA16 GLN 88 HA -0.00 -0.02 0.43 -0.75 4.36 4.01 1v5qA16 GLN 88 HB2 -0.02 0.03 0.18 -0.04 2.15 2.30 1v5qA16 GLN 88 HB3 -0.00 -0.04 0.01 -0.04 2.02 1.95 1v5qA16 GLN 88 HG2 -0.01 0.14 -0.09 -0.04 2.40 2.40 1v5qA16 GLN 88 HG3 0.00 -0.06 -0.06 -0.04 2.39 2.23 1v5qA16 GLN 88 HE21 -0.00 0.00 -0.04 -0.04 6.97 6.89 1v5qA16 GLN 88 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 1v5qA16 LEU 89 H -0.04 0.64 -0.30 -0.55 8.37 8.13 1v5qA16 LEU 89 HA -0.01 0.01 0.36 -0.75 4.35 3.95 1v5qA16 LEU 89 HB2 -0.05 0.28 0.12 -0.04 1.64 1.95 1v5qA16 LEU 89 HB3 -0.05 -0.03 0.00 -0.04 1.64 1.52 1v5qA16 LEU 89 HG -0.05 -0.01 -0.29 -0.04 1.64 1.26 1v5qA16 LEU 89 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 1v5qA16 LEU 89 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 1v5qA16 LEU 90 H 0.00 0.40 -0.28 -0.55 8.37 7.95 1v5qA16 LEU 90 HA 0.09 0.04 0.46 -0.75 4.35 4.18 1v5qA16 LEU 90 HB2 0.09 0.23 0.23 -0.04 1.64 2.16 1v5qA16 LEU 90 HB3 0.38 -0.10 0.02 -0.04 1.64 1.90 1v5qA16 LEU 90 HG -0.01 0.15 0.10 -0.04 1.64 1.84 1v5qA16 LEU 90 HD13 0.12 -0.02 -0.02 -0.04 0.93 0.96 1v5qA16 LEU 90 HD23 -0.28 -0.02 -0.05 -0.04 0.89 0.51 1v5qA16 ARG 91 H 0.06 0.39 -0.00 -0.55 8.46 8.35 1v5qA16 ARG 91 HA 0.05 -0.00 0.32 -0.75 4.34 3.96 1v5qA16 ARG 91 HB2 0.02 0.12 0.12 -0.04 1.90 2.12 1v5qA16 ARG 91 HB3 0.02 -0.01 0.09 -0.04 1.80 1.86 1v5qA16 ARG 91 HG2 0.02 -0.02 0.06 -0.04 1.67 1.69 1v5qA16 ARG 91 HG3 0.04 -0.03 0.10 -0.04 1.67 1.74 1v5qA16 ARG 91 HD2 0.01 0.04 -0.18 -0.04 3.22 3.04 1v5qA16 ARG 91 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1v5qA16 ASP 92 H 0.06 0.20 -0.96 -0.55 8.40 7.15 1v5qA16 ASP 92 HA 0.03 0.12 0.74 -0.75 4.63 4.77 1v5qA16 ASP 92 HB2 0.02 -0.04 0.04 -0.04 2.71 2.69 1v5qA16 ASP 92 HB3 0.02 0.14 0.22 -0.04 2.70 3.05 1v5qA16 SER 93 H 0.08 0.89 0.33 -0.55 8.46 9.22 1v5qA16 SER 93 HA 0.06 -0.02 0.46 -0.75 4.49 4.24 1v5qA16 SER 93 HB2 0.09 0.02 0.23 -0.04 3.95 4.24 1v5qA16 SER 93 HB3 0.06 -0.04 -0.12 -0.04 3.93 3.80 1v5qA16 SER 94 H 0.18 0.39 -0.74 -0.55 8.46 7.75 1v5qA16 SER 94 HA 0.05 -0.05 0.29 -0.75 4.49 4.02 1v5qA16 SER 94 HB2 -0.08 -0.04 0.06 -0.04 3.95 3.84 1v5qA16 SER 94 HB3 0.01 0.01 -0.01 -0.04 3.93 3.91 1v5qA16 ILE 95 H 0.06 0.97 -0.31 -0.55 8.25 8.42 1v5qA16 ILE 95 HA 0.02 0.03 0.44 -0.75 4.18 3.92 1v5qA16 ILE 95 HB 0.03 0.08 0.21 -0.04 1.89 2.18 1v5qA16 ILE 95 HG12 0.01 -0.06 0.08 -0.04 1.49 1.48 1v5qA16 ILE 95 HG13 0.02 0.04 0.14 -0.04 1.21 1.37 1v5qA16 ILE 95 HG23 0.02 -0.03 -0.06 -0.04 0.93 0.81 1v5qA16 ILE 95 HD13 0.02 -0.04 0.08 -0.04 0.88 0.89 1v5qA16 THR 96 H 0.05 0.17 0.07 -0.55 8.28 8.02 1v5qA16 THR 96 HA 0.03 0.09 0.52 -0.75 4.39 4.27 1v5qA16 THR 96 HB 0.02 -0.05 0.13 -0.04 4.32 4.38 1v5qA16 THR 96 HG23 0.04 0.02 0.12 -0.04 1.22 1.37 1v5qA16 SER 97 H 0.08 0.18 -0.78 -0.55 8.46 7.39 1v5qA16 SER 97 HA 0.06 -0.01 0.28 -0.75 4.49 4.07 1v5qA16 SER 97 HB2 0.03 0.12 -0.42 -0.04 3.95 3.63 1v5qA16 SER 97 HB3 0.03 -0.11 0.24 -0.04 3.93 4.05 1v5qA16 LYS 98 H 0.13 0.29 -0.22 -0.55 8.42 8.06 1v5qA16 LYS 98 HA 0.16 0.39 0.84 -0.75 4.32 4.96 1v5qA16 LYS 98 HB2 0.05 0.13 -0.34 -0.04 1.87 1.68 1v5qA16 LYS 98 HB3 0.03 -0.08 -0.11 -0.04 1.79 1.59 1v5qA16 LYS 98 HG2 0.02 -0.07 -0.06 -0.04 1.46 1.31 1v5qA16 LYS 98 HG3 0.06 0.13 0.01 -0.04 1.46 1.62 1v5qA16 LYS 98 HD2 0.03 0.04 -0.09 -0.04 1.69 1.63 1v5qA16 LYS 98 HD3 0.02 -0.07 -0.08 -0.04 1.68 1.51 1v5qA16 LYS 98 HE2 0.03 -0.05 -0.18 -0.04 2.99 2.75 1v5qA16 LYS 98 HE3 0.04 0.09 -0.08 -0.04 2.99 2.99 1v5qA16 VAL 99 H -0.04 0.34 0.31 -0.55 8.24 8.29 1v5qA16 VAL 99 HA -0.14 0.17 0.95 -0.75 4.13 4.35 1v5qA16 VAL 99 HB -0.87 -0.00 -0.16 -0.04 2.12 1.05 1v5qA16 VAL 99 HG13 -0.70 -0.02 -0.04 -0.04 0.97 0.17 1v5qA16 VAL 99 HG23 -0.35 -0.03 0.03 -0.04 0.95 0.55 1v5qA16 THR 100 H -0.11 0.23 0.07 -0.55 8.28 7.93 1v5qA16 THR 100 HA -0.06 0.39 0.96 -0.75 4.39 4.92 1v5qA16 THR 100 HB -0.04 -0.21 0.04 -0.04 4.32 4.07 1v5qA16 THR 100 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.03 1v5qA16 LEU 101 H -0.07 0.61 0.17 -0.55 8.37 8.54 1v5qA16 LEU 101 HA -0.06 0.24 0.86 -0.75 4.35 4.63 1v5qA16 LEU 101 HB2 -0.06 0.00 0.13 -0.04 1.64 1.67 1v5qA16 LEU 101 HB3 -0.05 0.01 -0.02 -0.04 1.64 1.55 1v5qA16 LEU 101 HG -0.16 -0.04 -0.23 -0.04 1.64 1.17 1v5qA16 LEU 101 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.69 1v5qA16 LEU 101 HD23 -0.09 0.05 0.05 -0.04 0.89 0.86 1v5qA16 GLU 102 H -0.03 0.42 0.20 -0.55 8.60 8.65 1v5qA16 GLU 102 HA -0.00 0.45 0.97 -0.75 4.29 4.95 1v5qA16 GLU 102 HB2 -0.02 -0.06 0.02 -0.04 2.09 1.99 1v5qA16 GLU 102 HB3 -0.02 -0.17 0.19 -0.04 1.99 1.95 1v5qA16 GLU 102 HG2 -0.01 -0.00 -0.10 -0.04 2.34 2.18 1v5qA16 GLU 102 HG3 -0.00 0.16 -0.17 -0.04 2.34 2.30 1v5qA16 ILE 103 H 0.03 0.53 0.35 -0.55 8.25 8.61 1v5qA16 ILE 103 HA 0.02 0.25 0.90 -0.75 4.18 4.60 1v5qA16 ILE 103 HB 0.07 0.00 0.06 -0.04 1.89 1.98 1v5qA16 ILE 103 HG12 0.01 -0.01 -0.26 -0.04 1.49 1.19 1v5qA16 ILE 103 HG13 0.02 0.03 -0.10 -0.04 1.21 1.11 1v5qA16 ILE 103 HG23 0.08 -0.01 0.01 -0.04 0.93 0.97 1v5qA16 ILE 103 HD13 0.01 -0.02 -0.21 -0.04 0.88 0.62 1v5qA16 GLU 104 H 0.04 0.27 0.33 -0.55 8.60 8.69 1v5qA16 GLU 104 HA -0.13 0.27 1.05 -0.75 4.29 4.73 1v5qA16 GLU 104 HB2 -0.07 -0.02 -0.10 -0.04 2.09 1.85 1v5qA16 GLU 104 HB3 -0.03 0.05 0.09 -0.04 1.99 2.05 1v5qA16 GLU 104 HG2 -0.07 -0.03 -0.20 -0.04 2.34 2.00 1v5qA16 GLU 104 HG3 -0.22 -0.02 0.08 -0.04 2.34 2.14 1v5qA16 PHE 105 H -0.60 0.33 0.28 -0.55 8.34 7.80 1v5qA16 PHE 105 HA -0.02 0.18 0.74 -0.75 4.62 4.77 1v5qA16 PHE 105 HB2 -0.02 -0.01 0.11 -0.04 3.15 3.18 1v5qA16 PHE 105 HB3 -0.02 0.06 -0.14 -0.04 3.06 2.92 1v5qA16 PHE 105 HD2 -0.03 -0.00 -0.43 -0.04 7.28 6.77 1v5qA16 PHE 105 HE2 -0.03 -0.05 -0.19 -0.04 7.38 7.08 1v5qA16 PHE 105 HZ -0.00 -0.02 -0.13 -0.04 7.32 7.13 1v5qA16 ASP 106 H 0.21 0.20 0.15 -0.55 8.40 8.41 1v5qA16 ASP 106 HA -0.02 0.19 1.00 -0.75 4.63 5.04 1v5qA16 ASP 106 HB2 0.02 0.10 0.00 -0.04 2.71 2.79 1v5qA16 ASP 106 HB3 0.01 0.00 0.04 -0.04 2.70 2.71 1v5qA16 VAL 107 H -0.12 0.46 0.32 -0.55 8.24 8.35 1v5qA16 VAL 107 HA 0.13 0.03 0.49 -0.75 4.13 4.03 1v5qA16 VAL 107 HB -0.14 -0.01 0.09 -0.04 2.12 2.02 1v5qA16 VAL 107 HG13 -0.22 -0.02 -0.11 -0.04 0.97 0.58 1v5qA16 VAL 107 HG23 -0.91 -0.02 -0.05 -0.04 0.95 -0.07 1v5qA16 ALA 108 H 0.00 0.08 0.17 -0.55 8.40 8.11 1v5qA16 ALA 108 HA -0.00 0.11 0.64 -0.75 4.34 4.33 1v5qA16 ALA 108 HB3 0.00 0.01 0.08 -0.04 1.41 1.47 1v5qA16 GLU 109 H 0.01 0.09 0.11 -0.55 8.60 8.26 1v5qA16 GLU 109 HA 0.04 0.09 0.42 -0.75 4.29 4.09 1v5qA16 GLU 109 HB2 0.01 0.03 -0.02 -0.04 2.09 2.08 1v5qA16 GLU 109 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 1v5qA16 GLU 109 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.24 1v5qA16 GLU 109 HG3 0.01 0.01 0.05 -0.04 2.34 2.36 1v5qA16 SER 110 H 0.04 0.12 0.10 -0.55 8.46 8.17 1v5qA16 SER 110 HA 0.03 0.02 0.44 -0.75 4.49 4.22 1v5qA16 SER 110 HB2 0.03 -0.01 0.15 -0.04 3.95 4.09 1v5qA16 SER 110 HB3 0.02 0.01 0.20 -0.04 3.93 4.12 1v5qA16 VAL 111 H 0.02 0.12 0.18 -0.55 8.24 8.00 1v5qA16 VAL 111 HA 0.01 -0.06 0.40 -0.75 4.13 3.72 1v5qA16 VAL 111 HB 0.01 0.23 -0.08 -0.04 2.12 2.25 1v5qA16 VAL 111 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.81 1v5qA16 VAL 111 HG23 0.01 -0.02 -0.06 -0.04 0.95 0.84 1v5qA16 ILE 112 H 0.01 0.06 0.08 -0.55 8.25 7.85 1v5qA16 ILE 112 HA 0.01 0.12 0.35 -0.75 4.18 3.91 1v5qA16 ILE 112 HB 0.00 0.05 -0.05 -0.04 1.89 1.85 1v5qA16 ILE 112 HG12 0.00 -0.02 0.12 -0.04 1.49 1.56 1v5qA16 ILE 112 HG13 0.00 -0.06 0.17 -0.04 1.21 1.28 1v5qA16 ILE 112 HG23 0.00 0.00 0.02 -0.04 0.93 0.92 1v5qA16 ILE 112 HD13 0.00 0.01 0.00 -0.04 0.88 0.85 1v5qA16 PRO 113 HA 0.01 0.03 0.49 -0.51 4.44 4.46 1v5qA16 PRO 113 HB2 0.01 0.01 0.16 -0.04 2.28 2.41 1v5qA16 PRO 113 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1v5qA16 PRO 113 HG2 0.01 -0.01 0.13 -0.04 2.03 2.11 1v5qA16 PRO 113 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 1v5qA16 PRO 113 HD2 0.01 0.01 0.13 -0.04 3.68 3.78 1v5qA16 PRO 113 HD3 0.01 0.30 0.18 -0.04 3.65 4.10 1v5qA16 SER 114 H 0.00 0.21 0.22 -0.55 8.46 8.34 1v5qA16 SER 114 HA 0.00 0.23 0.96 -0.75 4.49 4.93 1v5qA16 SER 114 HB2 0.00 -0.01 -0.15 -0.04 3.95 3.75 1v5qA16 SER 114 HB3 0.00 -0.04 -0.09 -0.04 3.93 3.77 1v5qA16 SER 115 H 0.00 0.08 0.12 -0.55 8.46 8.12 1v5qA16 SER 115 HA 0.00 -0.02 0.43 -0.75 4.49 4.14 1v5qA16 SER 115 HB2 0.00 0.11 -0.41 -0.04 3.95 3.61 1v5qA16 SER 115 HB3 0.00 0.01 0.11 -0.04 3.93 4.01 1v5qA16 GLY 116 H 0.00 0.25 0.13 -0.55 8.43 8.27 1v5qA16 GLY 116 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 1v5qA16 GLY 116 HA3 0.00 0.11 0.34 -0.51 4.01 3.95 1v5qA16 SER 117 H 0.00 0.12 0.11 -0.55 8.46 8.14 1v5qA16 SER 117 HA 0.00 0.07 0.39 -0.75 4.49 4.19 1v5qA16 SER 117 HB2 0.00 -0.00 0.12 -0.04 3.95 4.02 1v5qA16 SER 117 HB3 0.00 -0.09 0.10 -0.04 3.93 3.90 1v5qA16 GLY 118 H 0.00 -0.02 -0.10 -0.55 8.43 7.77 1v5qA16 GLY 118 HA2 0.00 0.02 0.31 -0.51 4.01 3.83 1v5qA16 GLY 118 HA3 0.00 0.14 0.44 -0.51 4.01 4.08 1v5qA16 PRO 119 HA 0.00 0.08 0.48 -0.51 4.44 4.49 1v5qA16 PRO 119 HB2 0.00 0.01 -0.07 -0.04 2.28 2.18 1v5qA16 PRO 119 HB3 0.00 0.00 0.06 -0.04 2.02 2.04 1v5qA16 PRO 119 HG2 0.00 0.09 -0.01 -0.04 2.03 2.07 1v5qA16 PRO 119 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 1v5qA16 PRO 119 HD2 0.00 0.16 0.15 -0.04 3.68 3.95 1v5qA16 PRO 119 HD3 0.00 -0.03 0.17 -0.04 3.65 3.75 1v5qA16 SER 120 H -0.00 -0.01 0.14 -0.55 8.46 8.04 1v5qA16 SER 120 HA -0.00 0.27 0.75 -0.75 4.49 4.76 1v5qA16 SER 120 HB2 -0.00 0.02 0.09 -0.04 3.95 4.02 1v5qA16 SER 120 HB3 -0.00 -0.13 0.04 -0.04 3.93 3.80 1v5qA16 SER 121 H -0.00 -0.01 0.08 -0.55 8.46 7.98 1v5qA16 SER 121 HA -0.00 -0.05 0.37 -0.75 4.49 4.06 1v5qA16 SER 121 HB2 -0.00 -0.05 -0.03 -0.04 3.95 3.83 1v5qA16 SER 121 HB3 -0.00 0.17 -0.22 -0.04 3.93 3.84 1v5qA16 GLY 122 H -0.00 0.05 -0.04 -0.55 8.43 7.90 1v5qA16 GLY 122 HA2 -0.00 0.04 0.13 -0.51 4.01 3.67 1v5qA16 GLY 122 HA3 -0.00 0.31 0.57 -0.51 4.01 4.37