============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 9 1.000 220.217 147.305 24.444 -99.200 -91.000 HIS 11 0.900 216.296 156.496 16.328 -99.200 -91.000 PHE 45 1.000 222.218 138.199 18.767 -99.200 -91.000 PHE 52 1.000 214.540 117.134 12.553 -99.200 -91.000 HIS 54 0.900 212.172 121.962 6.945 -99.200 -91.000 HIS 60 0.900 220.677 137.129 8.937 -99.200 -91.000 PHE 61 1.000 215.168 137.452 15.449 -99.200 -91.000 HIS 66 0.900 221.283 153.662 17.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xnqJ1 LYS 3 HA 0.00 -0.03 0.13 -0.75 4.32 3.66 1xnqJ1 LYS 3 HB2 0.00 -0.04 -0.19 -0.04 1.87 1.60 1xnqJ1 LYS 3 HB3 0.00 0.19 -0.19 -0.04 1.79 1.76 1xnqJ1 LYS 3 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.39 1xnqJ1 LYS 3 HG3 0.00 -0.18 0.11 -0.04 1.46 1.35 1xnqJ1 LYS 3 HD2 0.00 0.01 0.06 -0.04 1.69 1.72 1xnqJ1 LYS 3 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 1xnqJ1 LYS 3 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1xnqJ1 LYS 3 HE3 0.00 -0.04 0.05 -0.04 2.99 2.95 1xnqJ1 ILE 4 H 0.00 0.57 0.17 -0.55 8.25 8.44 1xnqJ1 ILE 4 HA 0.00 0.03 0.96 -0.75 4.18 4.41 1xnqJ1 ILE 4 HB -0.00 0.01 -0.05 -0.04 1.89 1.82 1xnqJ1 ILE 4 HG12 0.00 0.15 0.14 -0.04 1.49 1.74 1xnqJ1 ILE 4 HG13 0.00 -0.24 0.22 -0.04 1.21 1.15 1xnqJ1 ILE 4 HG23 -0.00 0.00 -0.06 -0.04 0.93 0.84 1xnqJ1 ILE 4 HD13 -0.00 0.02 -0.04 -0.04 0.88 0.81 1xnqJ1 ARG 5 H 0.00 0.19 -0.04 -0.55 8.46 8.06 1xnqJ1 ARG 5 HA 0.00 0.04 0.66 -0.75 4.34 4.29 1xnqJ1 ARG 5 HB2 0.00 0.04 0.01 -0.04 1.90 1.91 1xnqJ1 ARG 5 HB3 0.00 0.07 0.02 -0.04 1.80 1.86 1xnqJ1 ARG 5 HG2 0.00 -0.29 -0.13 -0.04 1.67 1.20 1xnqJ1 ARG 5 HG3 0.00 0.01 -0.18 -0.04 1.67 1.46 1xnqJ1 ARG 5 HD2 0.00 0.30 0.12 -0.04 3.22 3.59 1xnqJ1 ARG 5 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 1xnqJ1 ILE 6 H 0.00 0.13 0.23 -0.55 8.25 8.06 1xnqJ1 ILE 6 HA 0.00 0.14 1.01 -0.75 4.18 4.58 1xnqJ1 ILE 6 HB 0.00 0.36 0.16 -0.04 1.89 2.38 1xnqJ1 ILE 6 HG12 0.00 -0.00 -0.43 -0.04 1.49 1.02 1xnqJ1 ILE 6 HG13 0.00 -0.11 0.01 -0.04 1.21 1.07 1xnqJ1 ILE 6 HG23 -0.00 -0.03 -0.06 -0.04 0.93 0.80 1xnqJ1 ILE 6 HD13 0.00 0.00 -0.06 -0.04 0.88 0.78 1xnqJ1 LYS 7 H 0.00 0.23 0.14 -0.55 8.42 8.23 1xnqJ1 LYS 7 HA 0.01 0.44 0.98 -0.75 4.32 5.00 1xnqJ1 LYS 7 HB2 0.00 -0.07 -0.16 -0.04 1.87 1.60 1xnqJ1 LYS 7 HB3 0.00 -0.02 0.23 -0.04 1.79 1.97 1xnqJ1 LYS 7 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.38 1xnqJ1 LYS 7 HG3 0.01 0.12 0.14 -0.04 1.46 1.69 1xnqJ1 LYS 7 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 1xnqJ1 LYS 7 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1xnqJ1 LYS 7 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 1xnqJ1 LYS 7 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1xnqJ1 LEU 8 H 0.01 0.23 0.02 -0.55 8.37 8.08 1xnqJ1 LEU 8 HA -0.01 0.06 0.72 -0.75 4.35 4.37 1xnqJ1 LEU 8 HB2 0.01 -0.03 -0.03 -0.04 1.64 1.55 1xnqJ1 LEU 8 HB3 -0.00 -0.02 -0.07 -0.04 1.64 1.51 1xnqJ1 LEU 8 HG -0.00 -0.01 -0.11 -0.04 1.64 1.47 1xnqJ1 LEU 8 HD13 0.00 0.01 -0.16 -0.04 0.93 0.74 1xnqJ1 LEU 8 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.78 1xnqJ1 ARG 9 H -0.02 0.16 0.03 -0.55 8.46 8.08 1xnqJ1 ARG 9 HA 0.03 0.28 0.98 -0.75 4.34 4.88 1xnqJ1 ARG 9 HB2 0.01 0.07 0.06 -0.04 1.90 2.00 1xnqJ1 ARG 9 HB3 0.01 0.02 -0.07 -0.04 1.80 1.72 1xnqJ1 ARG 9 HG2 -0.02 0.08 0.13 -0.04 1.67 1.83 1xnqJ1 ARG 9 HG3 -0.06 -0.09 0.23 -0.04 1.67 1.71 1xnqJ1 ARG 9 HD2 -0.02 0.01 0.05 -0.04 3.22 3.22 1xnqJ1 ARG 9 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.14 1xnqJ1 GLY 10 H 0.07 0.19 0.05 -0.55 8.43 8.19 1xnqJ1 GLY 10 HA2 -0.15 0.28 1.02 -0.51 4.01 4.65 1xnqJ1 GLY 10 HA3 0.01 -0.05 0.36 -0.51 4.01 3.82 1xnqJ1 PHE 11 H 0.05 0.22 0.25 -0.55 8.34 8.30 1xnqJ1 PHE 11 HA 0.07 0.32 0.79 -0.75 4.62 5.05 1xnqJ1 PHE 11 HB2 0.04 -0.06 0.14 -0.04 3.15 3.23 1xnqJ1 PHE 11 HB3 0.05 0.00 0.13 -0.04 3.06 3.20 1xnqJ1 PHE 11 HD2 0.02 0.04 -0.08 -0.04 7.28 7.21 1xnqJ1 PHE 11 HE2 0.01 0.02 -0.07 -0.04 7.38 7.30 1xnqJ1 PHE 11 HZ 0.02 0.01 -0.04 -0.04 7.32 7.26 1xnqJ1 ASP 12 H 0.19 0.04 -0.03 -0.55 8.40 8.06 1xnqJ1 ASP 12 HA 0.26 0.32 0.91 -0.75 4.63 5.37 1xnqJ1 ASP 12 HB2 0.12 0.18 0.01 -0.04 2.71 2.98 1xnqJ1 ASP 12 HB3 0.09 -0.05 0.09 -0.04 2.70 2.78 1xnqJ1 HIS 13 H 0.17 0.27 0.07 -0.55 8.41 8.37 1xnqJ1 HIS 13 HA -0.16 0.18 0.89 -0.75 4.63 4.78 1xnqJ1 HIS 13 HB2 -0.27 0.06 0.16 -0.04 3.26 3.17 1xnqJ1 HIS 13 HB3 -0.76 0.08 0.00 -0.04 3.20 2.49 1xnqJ1 HIS 13 HD2 -0.07 0.03 0.09 -0.04 6.97 6.97 1xnqJ1 HIS 13 HE1 -0.00 0.03 0.00 -0.04 7.75 7.73 1xnqJ1 LYS 14 H -0.08 -0.13 -0.31 -0.55 8.42 7.35 1xnqJ1 LYS 14 HA -0.14 0.21 0.61 -0.75 4.32 4.25 1xnqJ1 LYS 14 HB2 -0.13 -0.04 -0.03 -0.04 1.87 1.62 1xnqJ1 LYS 14 HB3 -0.11 0.07 -0.04 -0.04 1.79 1.68 1xnqJ1 LYS 14 HG2 -0.25 0.09 0.03 -0.04 1.46 1.29 1xnqJ1 LYS 14 HG3 -0.60 -0.03 -0.41 -0.04 1.46 0.37 1xnqJ1 LYS 14 HD2 -0.16 0.06 -0.04 -0.04 1.69 1.50 1xnqJ1 LYS 14 HD3 -0.14 -0.02 -0.06 -0.04 1.68 1.42 1xnqJ1 LYS 14 HE2 -0.08 -0.05 -0.05 -0.04 2.99 2.77 1xnqJ1 LYS 14 HE3 -0.08 0.04 -0.02 -0.04 2.99 2.88 1xnqJ1 THR 15 H -0.03 0.03 -0.01 -0.55 8.28 7.71 1xnqJ1 THR 15 HA -0.02 0.15 0.40 -0.75 4.39 4.16 1xnqJ1 THR 15 HB 0.00 0.04 0.11 -0.04 4.32 4.43 1xnqJ1 THR 15 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.15 1xnqJ1 LEU 16 H -0.02 -0.20 -0.79 -0.55 8.37 6.81 1xnqJ1 LEU 16 HA -0.00 0.28 0.56 -0.75 4.35 4.43 1xnqJ1 LEU 16 HB2 0.02 -0.10 -0.01 -0.04 1.64 1.51 1xnqJ1 LEU 16 HB3 0.02 0.13 -0.24 -0.04 1.64 1.50 1xnqJ1 LEU 16 HG 0.05 -0.01 -0.19 -0.04 1.64 1.44 1xnqJ1 LEU 16 HD13 0.07 -0.10 -0.27 -0.04 0.93 0.59 1xnqJ1 LEU 16 HD23 0.00 0.07 -0.33 -0.04 0.89 0.58 1xnqJ1 ASP 17 H -0.02 0.08 -0.23 -0.55 8.40 7.68 1xnqJ1 ASP 17 HA -0.00 0.12 0.17 -0.75 4.63 4.16 1xnqJ1 ASP 17 HB2 -0.06 -0.01 -0.30 -0.04 2.71 2.29 1xnqJ1 ASP 17 HB3 -0.03 0.06 -0.09 -0.04 2.70 2.60 1xnqJ1 ALA 18 H -0.04 0.15 -0.57 -0.55 8.40 7.40 1xnqJ1 ALA 18 HA -0.02 0.19 0.83 -0.75 4.34 4.59 1xnqJ1 ALA 18 HB3 -0.03 0.06 0.04 -0.04 1.41 1.43 1xnqJ1 SER 19 H -0.02 0.13 -0.34 -0.55 8.46 7.68 1xnqJ1 SER 19 HA -0.01 0.09 0.50 -0.75 4.49 4.31 1xnqJ1 SER 19 HB2 -0.01 -0.05 -0.01 -0.04 3.95 3.83 1xnqJ1 SER 19 HB3 -0.01 0.36 -0.04 -0.04 3.93 4.20 1xnqJ1 ALA 20 H -0.01 -0.05 -0.91 -0.55 8.40 6.89 1xnqJ1 ALA 20 HA -0.00 0.11 0.60 -0.75 4.34 4.29 1xnqJ1 ALA 20 HB3 0.00 0.01 -0.25 -0.04 1.41 1.13 1xnqJ1 GLN 21 H -0.01 0.09 -0.25 -0.55 8.47 7.76 1xnqJ1 GLN 21 HA -0.00 0.12 0.49 -0.75 4.36 4.22 1xnqJ1 GLN 21 HB2 -0.01 0.24 0.25 -0.04 2.15 2.59 1xnqJ1 GLN 21 HB3 -0.01 0.23 0.22 -0.04 2.02 2.42 1xnqJ1 GLN 21 HG2 -0.01 -0.01 0.07 -0.04 2.40 2.41 1xnqJ1 GLN 21 HG3 -0.00 -0.04 0.01 -0.04 2.39 2.32 1xnqJ1 GLN 21 HE21 0.00 0.01 0.03 -0.04 6.97 6.96 1xnqJ1 GLN 21 HE22 -0.00 0.08 0.06 -0.04 7.69 7.78 1xnqJ1 LYS 22 H -0.01 0.04 -0.34 -0.55 8.42 7.56 1xnqJ1 LYS 22 HA -0.00 0.13 0.49 -0.75 4.32 4.18 1xnqJ1 LYS 22 HB2 -0.01 -0.01 -0.05 -0.04 1.87 1.76 1xnqJ1 LYS 22 HB3 -0.00 0.14 -0.04 -0.04 1.79 1.84 1xnqJ1 LYS 22 HG2 -0.01 0.03 -0.04 -0.04 1.46 1.40 1xnqJ1 LYS 22 HG3 -0.01 0.03 0.04 -0.04 1.46 1.49 1xnqJ1 LYS 22 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.69 1xnqJ1 LYS 22 HD3 -0.01 0.14 -0.03 -0.04 1.68 1.74 1xnqJ1 LYS 22 HE2 -0.01 -0.08 -0.13 -0.04 2.99 2.73 1xnqJ1 LYS 22 HE3 -0.01 0.06 -0.11 -0.04 2.99 2.89 1xnqJ1 ILE 23 H -0.00 0.09 -0.34 -0.55 8.25 7.44 1xnqJ1 ILE 23 HA -0.00 0.12 0.14 -0.75 4.18 3.69 1xnqJ1 ILE 23 HB -0.00 0.12 -0.07 -0.04 1.89 1.90 1xnqJ1 ILE 23 HG12 -0.00 -0.01 -0.05 -0.04 1.49 1.39 1xnqJ1 ILE 23 HG13 -0.00 0.03 -0.06 -0.04 1.21 1.14 1xnqJ1 ILE 23 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.73 1xnqJ1 ILE 23 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.74 1xnqJ1 VAL 24 H -0.00 0.06 -1.10 -0.55 8.24 6.65 1xnqJ1 VAL 24 HA -0.00 0.22 0.67 -0.75 4.13 4.26 1xnqJ1 VAL 24 HB -0.00 0.04 -0.07 -0.04 2.12 2.05 1xnqJ1 VAL 24 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 1xnqJ1 VAL 24 HG23 0.00 0.01 -0.27 -0.04 0.95 0.64 1xnqJ1 GLU 25 H -0.00 0.27 -0.20 -0.55 8.60 8.12 1xnqJ1 GLU 25 HA -0.00 0.14 0.83 -0.75 4.29 4.50 1xnqJ1 GLU 25 HB2 -0.00 0.01 0.22 -0.04 2.09 2.28 1xnqJ1 GLU 25 HB3 -0.00 -0.06 0.06 -0.04 1.99 1.94 1xnqJ1 GLU 25 HG2 -0.00 0.22 0.05 -0.04 2.34 2.57 1xnqJ1 GLU 25 HG3 -0.00 -0.08 0.02 -0.04 2.34 2.23 1xnqJ1 ALA 26 H -0.00 0.76 -0.02 -0.55 8.40 8.59 1xnqJ1 ALA 26 HA -0.00 0.13 0.85 -0.75 4.34 4.56 1xnqJ1 ALA 26 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 1xnqJ1 ALA 27 H -0.00 -0.28 -0.32 -0.55 8.40 7.26 1xnqJ1 ALA 27 HA -0.00 -0.02 0.23 -0.75 4.34 3.80 1xnqJ1 ALA 27 HB3 -0.00 0.16 0.01 -0.04 1.41 1.54 1xnqJ1 ARG 28 H -0.00 -0.15 -0.10 -0.55 8.46 7.66 1xnqJ1 ARG 28 HA -0.00 0.35 0.81 -0.75 4.34 4.74 1xnqJ1 ARG 28 HB2 -0.00 0.17 0.01 -0.04 1.90 2.04 1xnqJ1 ARG 28 HB3 -0.00 -0.03 0.04 -0.04 1.80 1.77 1xnqJ1 ARG 28 HG2 0.00 -0.12 0.10 -0.04 1.67 1.61 1xnqJ1 ARG 28 HG3 0.00 0.14 0.22 -0.04 1.67 1.99 1xnqJ1 ARG 28 HD2 0.00 0.03 0.15 -0.04 3.22 3.36 1xnqJ1 ARG 28 HD3 0.00 -0.04 0.11 -0.04 3.22 3.25 1xnqJ1 ARG 29 H -0.00 0.00 -0.07 -0.55 8.46 7.84 1xnqJ1 ARG 29 HA -0.00 0.28 0.85 -0.75 4.34 4.71 1xnqJ1 ARG 29 HB2 -0.00 -0.01 0.09 -0.04 1.90 1.94 1xnqJ1 ARG 29 HB3 -0.00 0.01 0.19 -0.04 1.80 1.96 1xnqJ1 ARG 29 HG2 -0.00 0.01 0.02 -0.04 1.67 1.65 1xnqJ1 ARG 29 HG3 -0.00 0.08 -0.07 -0.04 1.67 1.63 1xnqJ1 ARG 29 HD2 -0.00 0.08 -0.05 -0.04 3.22 3.21 1xnqJ1 ARG 29 HD3 -0.00 -0.38 -0.32 -0.04 3.22 2.48 1xnqJ1 SER 30 H -0.00 -0.08 -0.34 -0.55 8.46 7.49 1xnqJ1 SER 30 HA -0.00 0.15 0.53 -0.75 4.49 4.42 1xnqJ1 SER 30 HB2 -0.00 -0.16 -0.14 -0.04 3.95 3.60 1xnqJ1 SER 30 HB3 -0.00 0.14 -0.22 -0.04 3.93 3.80 1xnqJ1 GLY 31 H -0.00 -0.01 -0.13 -0.55 8.43 7.74 1xnqJ1 GLY 31 HA2 -0.00 0.11 0.64 -0.51 4.01 4.25 1xnqJ1 GLY 31 HA3 -0.00 0.10 0.35 -0.51 4.01 3.95 1xnqJ1 ALA 32 H 0.00 0.28 0.11 -0.55 8.40 8.25 1xnqJ1 ALA 32 HA 0.00 0.06 0.40 -0.75 4.34 4.05 1xnqJ1 ALA 32 HB3 0.00 -0.04 0.16 -0.04 1.41 1.49 1xnqJ1 GLN 33 H 0.00 0.08 0.22 -0.55 8.47 8.23 1xnqJ1 GLN 33 HA 0.00 0.18 0.51 -0.75 4.36 4.30 1xnqJ1 GLN 33 HB2 0.00 -0.06 0.21 -0.04 2.15 2.26 1xnqJ1 GLN 33 HB3 0.00 0.00 0.08 -0.04 2.02 2.07 1xnqJ1 GLN 33 HG2 0.00 0.04 0.20 -0.04 2.40 2.60 1xnqJ1 GLN 33 HG3 0.00 -0.06 0.10 -0.04 2.39 2.39 1xnqJ1 GLN 33 HE21 0.00 -0.06 0.08 -0.04 6.97 6.95 1xnqJ1 GLN 33 HE22 0.00 0.01 0.31 -0.04 7.69 7.97 1xnqJ1 VAL 34 H 0.00 -0.25 -0.57 -0.55 8.24 6.87 1xnqJ1 VAL 34 HA 0.00 -0.07 0.44 -0.75 4.13 3.75 1xnqJ1 VAL 34 HB 0.00 0.24 0.29 -0.04 2.12 2.61 1xnqJ1 VAL 34 HG13 0.00 0.02 -0.40 -0.04 0.97 0.55 1xnqJ1 VAL 34 HG23 0.00 0.05 -0.21 -0.04 0.95 0.75 1xnqJ1 SER 35 H 0.00 0.72 0.33 -0.55 8.46 8.97 1xnqJ1 SER 35 HA 0.00 -0.05 0.43 -0.75 4.49 4.11 1xnqJ1 SER 35 HB2 0.00 0.38 0.31 -0.04 3.95 4.61 1xnqJ1 SER 35 HB3 0.00 -0.12 0.23 -0.04 3.93 4.01 1xnqJ1 GLY 36 H 0.00 0.34 -1.05 -0.55 8.43 7.18 1xnqJ1 GLY 36 HA2 0.00 0.03 0.25 -0.51 4.01 3.78 1xnqJ1 GLY 36 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 1xnqJ1 PRO 37 HA 0.01 -0.04 0.69 -0.51 4.44 4.59 1xnqJ1 PRO 37 HB2 0.01 -0.00 -0.07 -0.04 2.28 2.18 1xnqJ1 PRO 37 HB3 0.01 0.05 -0.06 -0.04 2.02 1.98 1xnqJ1 PRO 37 HG2 0.01 0.02 0.18 -0.04 2.03 2.19 1xnqJ1 PRO 37 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1xnqJ1 PRO 37 HD2 0.00 0.11 0.22 -0.04 3.68 3.97 1xnqJ1 PRO 37 HD3 0.00 0.11 0.11 -0.04 3.65 3.83 1xnqJ1 ILE 38 H 0.01 -0.15 0.24 -0.55 8.25 7.81 1xnqJ1 ILE 38 HA 0.01 0.27 0.93 -0.75 4.18 4.64 1xnqJ1 ILE 38 HB 0.01 -0.05 0.08 -0.04 1.89 1.89 1xnqJ1 ILE 38 HG12 0.01 0.20 -0.15 -0.04 1.49 1.51 1xnqJ1 ILE 38 HG13 0.01 -0.22 0.07 -0.04 1.21 1.03 1xnqJ1 ILE 38 HG23 0.01 -0.00 -0.04 -0.04 0.93 0.86 1xnqJ1 ILE 38 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 1xnqJ1 PRO 39 HA 0.03 0.18 0.48 -0.51 4.44 4.63 1xnqJ1 PRO 39 HB2 0.03 0.05 -0.02 -0.04 2.28 2.30 1xnqJ1 PRO 39 HB3 0.03 -0.01 0.09 -0.04 2.02 2.09 1xnqJ1 PRO 39 HG2 0.02 -0.13 0.11 -0.04 2.03 1.98 1xnqJ1 PRO 39 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1xnqJ1 PRO 39 HD2 0.01 0.09 0.26 -0.04 3.68 4.00 1xnqJ1 PRO 39 HD3 0.02 0.22 0.19 -0.04 3.65 4.03 1xnqJ1 LEU 40 H 0.02 -0.00 -0.07 -0.55 8.37 7.77 1xnqJ1 LEU 40 HA 0.02 -0.03 0.33 -0.75 4.35 3.91 1xnqJ1 LEU 40 HB2 0.03 0.38 0.20 -0.04 1.64 2.21 1xnqJ1 LEU 40 HB3 0.02 0.02 -0.02 -0.04 1.64 1.62 1xnqJ1 LEU 40 HG 0.02 -0.01 -0.53 -0.04 1.64 1.08 1xnqJ1 LEU 40 HD13 0.02 -0.00 -0.13 -0.04 0.93 0.77 1xnqJ1 LEU 40 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 1xnqJ1 PRO 41 HA 0.02 -0.04 0.32 -0.51 4.44 4.24 1xnqJ1 PRO 41 HB2 0.01 0.08 -0.04 -0.04 2.28 2.29 1xnqJ1 PRO 41 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 1xnqJ1 PRO 41 HG2 0.01 0.08 -0.07 -0.04 2.03 2.01 1xnqJ1 PRO 41 HG3 0.01 0.03 0.02 -0.04 2.03 2.04 1xnqJ1 PRO 41 HD2 0.02 0.10 0.14 -0.04 3.68 3.89 1xnqJ1 PRO 41 HD3 0.01 0.08 0.15 -0.04 3.65 3.86 1xnqJ1 THR 42 H 0.01 0.05 0.16 -0.55 8.28 7.96 1xnqJ1 THR 42 HA -0.01 0.36 0.95 -0.75 4.39 4.93 1xnqJ1 THR 42 HB -0.04 -0.09 0.03 -0.04 4.32 4.17 1xnqJ1 THR 42 HG23 -0.28 0.02 -0.29 -0.04 1.22 0.63 1xnqJ1 ARG 43 H -0.03 0.53 0.21 -0.55 8.46 8.62 1xnqJ1 ARG 43 HA -0.02 0.16 1.01 -0.75 4.34 4.73 1xnqJ1 ARG 43 HB2 0.01 0.05 0.20 -0.04 1.90 2.11 1xnqJ1 ARG 43 HB3 -0.00 0.00 0.05 -0.04 1.80 1.81 1xnqJ1 ARG 43 HG2 -0.01 0.02 -0.13 -0.04 1.67 1.51 1xnqJ1 ARG 43 HG3 0.00 0.04 -0.10 -0.04 1.67 1.58 1xnqJ1 ARG 43 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.16 1xnqJ1 ARG 43 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 1xnqJ1 VAL 44 H -0.04 0.22 0.05 -0.55 8.24 7.92 1xnqJ1 VAL 44 HA -0.05 0.03 0.43 -0.75 4.13 3.79 1xnqJ1 VAL 44 HB -0.05 0.02 0.03 -0.04 2.12 2.08 1xnqJ1 VAL 44 HG13 -0.04 -0.02 -0.26 -0.04 0.97 0.61 1xnqJ1 VAL 44 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.78 1xnqJ1 ARG 45 H -0.02 0.06 0.02 -0.55 8.46 7.97 1xnqJ1 ARG 45 HA -0.14 0.18 0.84 -0.75 4.34 4.46 1xnqJ1 ARG 45 HB2 0.15 -0.16 0.19 -0.04 1.90 2.04 1xnqJ1 ARG 45 HB3 -0.12 0.00 0.04 -0.04 1.80 1.68 1xnqJ1 ARG 45 HG2 0.01 0.12 -0.01 -0.04 1.67 1.75 1xnqJ1 ARG 45 HG3 0.07 0.02 0.08 -0.04 1.67 1.79 1xnqJ1 ARG 45 HD2 -0.05 0.01 -0.05 -0.04 3.22 3.09 1xnqJ1 ARG 45 HD3 0.01 0.04 -0.12 -0.04 3.22 3.11 1xnqJ1 ARG 46 H -0.32 0.19 0.15 -0.55 8.46 7.93 1xnqJ1 ARG 46 HA -0.10 0.35 1.19 -0.75 4.34 5.02 1xnqJ1 ARG 46 HB2 -0.22 -0.01 0.05 -0.04 1.90 1.69 1xnqJ1 ARG 46 HB3 -0.23 -0.01 -0.07 -0.04 1.80 1.45 1xnqJ1 ARG 46 HG2 -0.10 0.01 -0.23 -0.04 1.67 1.31 1xnqJ1 ARG 46 HG3 -0.13 0.01 -0.19 -0.04 1.67 1.31 1xnqJ1 ARG 46 HD2 -0.19 0.01 -0.08 -0.04 3.22 2.92 1xnqJ1 ARG 46 HD3 -0.28 -0.00 -0.11 -0.04 3.22 2.78 1xnqJ1 PHE 47 H 0.17 0.60 0.30 -0.55 8.34 8.86 1xnqJ1 PHE 47 HA 0.05 0.13 0.89 -0.75 4.62 4.93 1xnqJ1 PHE 47 HB2 0.24 -0.05 0.19 -0.04 3.15 3.49 1xnqJ1 PHE 47 HB3 0.13 0.03 0.00 -0.04 3.06 3.18 1xnqJ1 PHE 47 HD2 0.06 0.13 -0.14 -0.04 7.28 7.28 1xnqJ1 PHE 47 HE2 -0.02 -0.03 -0.13 -0.04 7.38 7.16 1xnqJ1 PHE 47 HZ -0.02 -0.01 -0.09 -0.04 7.32 7.16 1xnqJ1 THR 48 H 0.09 0.19 0.08 -0.55 8.28 8.09 1xnqJ1 THR 48 HA 0.46 0.15 0.65 -0.75 4.39 4.89 1xnqJ1 THR 48 HB 0.11 -0.01 0.12 -0.04 4.32 4.51 1xnqJ1 THR 48 HG23 0.16 -0.01 -0.17 -0.04 1.22 1.15 1xnqJ1 VAL 49 H 0.04 0.78 0.22 -0.55 8.24 8.73 1xnqJ1 VAL 49 HA 0.07 0.00 0.86 -0.75 4.13 4.32 1xnqJ1 VAL 49 HB 0.17 -0.06 -0.28 -0.04 2.12 1.91 1xnqJ1 VAL 49 HG13 0.17 0.03 0.04 -0.04 0.97 1.18 1xnqJ1 VAL 49 HG23 0.09 0.04 -0.09 -0.04 0.95 0.95 1xnqJ1 ILE 50 H 0.03 0.09 0.10 -0.55 8.25 7.92 1xnqJ1 ILE 50 HA -0.01 -0.46 0.44 -0.75 4.18 3.39 1xnqJ1 ILE 50 HB 0.02 0.12 -0.02 -0.04 1.89 1.97 1xnqJ1 ILE 50 HG12 0.00 -0.05 0.06 -0.04 1.49 1.46 1xnqJ1 ILE 50 HG13 0.02 0.00 0.11 -0.04 1.21 1.30 1xnqJ1 ILE 50 HG23 0.02 -0.03 -0.06 -0.04 0.93 0.82 1xnqJ1 ILE 50 HD13 -0.00 0.02 -0.03 -0.04 0.88 0.83 1xnqJ1 ARG 51 H 0.00 -0.20 0.18 -0.55 8.46 7.89 1xnqJ1 ARG 51 HA 0.03 0.23 0.49 -0.75 4.34 4.33 1xnqJ1 ARG 51 HB2 0.02 -0.13 0.13 -0.04 1.90 1.88 1xnqJ1 ARG 51 HB3 0.02 0.02 -0.04 -0.04 1.80 1.77 1xnqJ1 ARG 51 HG2 -0.03 0.16 -0.17 -0.04 1.67 1.58 1xnqJ1 ARG 51 HG3 -0.04 -0.17 -0.28 -0.04 1.67 1.13 1xnqJ1 ARG 51 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1xnqJ1 ARG 51 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.15 1xnqJ1 GLY 52 H 0.06 -0.03 0.07 -0.55 8.43 7.99 1xnqJ1 GLY 52 HA2 0.06 0.10 0.45 -0.51 4.01 4.12 1xnqJ1 GLY 52 HA3 0.07 0.03 0.29 -0.51 4.01 3.90 1xnqJ1 PRO 53 HA 0.05 0.15 0.43 -0.51 4.44 4.56 1xnqJ1 PRO 53 HB2 0.04 -0.02 0.09 -0.04 2.28 2.35 1xnqJ1 PRO 53 HB3 0.03 0.05 0.11 -0.04 2.02 2.18 1xnqJ1 PRO 53 HG2 0.03 -0.01 -0.01 -0.04 2.03 2.01 1xnqJ1 PRO 53 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 1xnqJ1 PRO 53 HD2 0.04 0.01 0.23 -0.04 3.68 3.92 1xnqJ1 PRO 53 HD3 0.04 0.25 0.19 -0.04 3.65 4.08 1xnqJ1 PHE 54 H 0.05 0.13 -0.75 -0.55 8.34 7.21 1xnqJ1 PHE 54 HA -0.05 0.08 0.50 -0.75 4.62 4.39 1xnqJ1 PHE 54 HB2 -0.06 0.13 -0.26 -0.04 3.15 2.91 1xnqJ1 PHE 54 HB3 -0.14 -0.05 -0.11 -0.04 3.06 2.72 1xnqJ1 PHE 54 HD2 -0.08 0.04 -0.04 -0.04 7.28 7.15 1xnqJ1 PHE 54 HE2 -0.03 0.00 -0.01 -0.04 7.38 7.30 1xnqJ1 PHE 54 HZ -0.02 0.00 -0.01 -0.04 7.32 7.25 1xnqJ1 LYS 55 H -0.66 0.12 0.06 -0.55 8.42 7.39 1xnqJ1 LYS 55 HA -0.31 0.03 0.30 -0.75 4.32 3.58 1xnqJ1 LYS 55 HB2 -0.17 -0.15 0.23 -0.04 1.87 1.75 1xnqJ1 LYS 55 HB3 -0.67 0.05 0.06 -0.04 1.79 1.18 1xnqJ1 LYS 55 HG2 -0.35 -0.05 -0.82 -0.04 1.46 0.20 1xnqJ1 LYS 55 HG3 -0.58 0.05 0.01 -0.04 1.46 0.91 1xnqJ1 LYS 55 HD2 -0.06 0.01 -0.05 -0.04 1.69 1.54 1xnqJ1 LYS 55 HD3 0.07 0.04 -0.06 -0.04 1.68 1.68 1xnqJ1 LYS 55 HE2 0.26 -0.02 0.04 -0.04 2.99 3.23 1xnqJ1 LYS 55 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 1xnqJ1 HIS 56 H 0.15 0.12 0.19 -0.55 8.41 8.32 1xnqJ1 HIS 56 HA -0.04 0.02 0.38 -0.75 4.63 4.23 1xnqJ1 HIS 56 HB2 -0.01 0.17 -0.06 -0.04 3.26 3.32 1xnqJ1 HIS 56 HB3 -0.01 -0.07 0.23 -0.04 3.20 3.30 1xnqJ1 HIS 56 HD2 0.02 -0.03 0.03 -0.04 6.97 6.95 1xnqJ1 HIS 56 HE1 0.03 0.01 0.01 -0.04 7.75 7.76 1xnqJ1 LYS 57 H 0.00 0.05 -0.34 -0.55 8.42 7.58 1xnqJ1 LYS 57 HA -0.00 0.13 0.32 -0.75 4.32 4.02 1xnqJ1 LYS 57 HB2 -0.02 0.04 0.16 -0.04 1.87 2.01 1xnqJ1 LYS 57 HB3 -0.03 0.04 0.04 -0.04 1.79 1.80 1xnqJ1 LYS 57 HG2 -0.04 0.03 -0.00 -0.04 1.46 1.40 1xnqJ1 LYS 57 HG3 -0.02 -0.14 -0.00 -0.04 1.46 1.26 1xnqJ1 LYS 57 HD2 -0.01 0.02 -0.25 -0.04 1.69 1.40 1xnqJ1 LYS 57 HD3 -0.02 0.04 -0.04 -0.04 1.68 1.62 1xnqJ1 LYS 57 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.91 1xnqJ1 LYS 57 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1xnqJ1 ASP 58 H 0.01 0.16 -0.93 -0.55 8.40 7.09 1xnqJ1 ASP 58 HA -0.02 0.27 0.95 -0.75 4.63 5.07 1xnqJ1 ASP 58 HB2 -0.03 -0.04 -0.01 -0.04 2.71 2.60 1xnqJ1 ASP 58 HB3 -0.03 0.04 0.17 -0.04 2.70 2.84 1xnqJ1 SER 59 H -0.01 0.15 0.03 -0.55 8.46 8.08 1xnqJ1 SER 59 HA -0.04 0.20 0.81 -0.75 4.49 4.71 1xnqJ1 SER 59 HB2 -0.00 -0.56 0.32 -0.04 3.95 3.67 1xnqJ1 SER 59 HB3 -0.01 0.09 0.11 -0.04 3.93 4.07 1xnqJ1 ARG 60 H -0.03 -0.08 0.10 -0.55 8.46 7.90 1xnqJ1 ARG 60 HA -0.06 0.03 -0.23 -0.75 4.34 3.33 1xnqJ1 ARG 60 HB2 -0.16 0.14 -0.62 -0.04 1.90 1.22 1xnqJ1 ARG 60 HB3 -0.29 -0.00 -0.24 -0.04 1.80 1.23 1xnqJ1 ARG 60 HG2 -0.06 0.04 -0.20 -0.04 1.67 1.41 1xnqJ1 ARG 60 HG3 -0.03 -0.01 -0.20 -0.04 1.67 1.39 1xnqJ1 ARG 60 HD2 -0.04 -0.26 -0.07 -0.04 3.22 2.81 1xnqJ1 ARG 60 HD3 -0.04 0.03 -0.32 -0.04 3.22 2.86 1xnqJ1 GLU 61 H -0.20 0.41 0.28 -0.55 8.60 8.54 1xnqJ1 GLU 61 HA -0.26 -0.08 0.46 -0.75 4.29 3.66 1xnqJ1 GLU 61 HB2 -0.15 -0.06 0.01 -0.04 2.09 1.85 1xnqJ1 GLU 61 HB3 -0.18 0.14 -0.24 -0.04 1.99 1.67 1xnqJ1 GLU 61 HG2 -0.90 0.04 -0.28 -0.04 2.34 1.17 1xnqJ1 GLU 61 HG3 -0.42 -0.02 -0.06 -0.04 2.34 1.79 1xnqJ1 HIS 62 H -0.21 0.05 0.14 -0.55 8.41 7.84 1xnqJ1 HIS 62 HA -0.19 0.38 1.03 -0.75 4.63 5.10 1xnqJ1 HIS 62 HB2 -0.09 -0.04 0.09 -0.04 3.26 3.18 1xnqJ1 HIS 62 HB3 -0.04 -0.01 -0.13 -0.04 3.20 2.98 1xnqJ1 HIS 62 HD2 -0.03 0.11 -0.09 -0.04 6.97 6.91 1xnqJ1 HIS 62 HE1 -0.03 0.01 -0.08 -0.04 7.75 7.60 1xnqJ1 PHE 63 H 0.22 0.51 0.34 -0.55 8.34 8.85 1xnqJ1 PHE 63 HA 0.09 0.14 1.01 -0.75 4.62 5.10 1xnqJ1 PHE 63 HB2 0.19 0.04 0.19 -0.04 3.15 3.52 1xnqJ1 PHE 63 HB3 0.05 0.00 -0.02 -0.04 3.06 3.05 1xnqJ1 PHE 63 HD2 0.04 0.00 0.03 -0.04 7.28 7.31 1xnqJ1 PHE 63 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.30 1xnqJ1 PHE 63 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.20 1xnqJ1 GLU 64 H 0.22 0.21 0.22 -0.55 8.60 8.71 1xnqJ1 GLU 64 HA 0.20 0.60 1.24 -0.75 4.29 5.59 1xnqJ1 GLU 64 HB2 0.03 -0.08 -0.00 -0.04 2.09 2.00 1xnqJ1 GLU 64 HB3 0.04 -0.02 -0.11 -0.04 1.99 1.86 1xnqJ1 GLU 64 HG2 0.08 0.00 0.04 -0.04 2.34 2.42 1xnqJ1 GLU 64 HG3 0.06 -0.01 0.03 -0.04 2.34 2.38 1xnqJ1 LEU 65 H 0.12 0.42 0.26 -0.55 8.37 8.63 1xnqJ1 LEU 65 HA -0.12 0.18 0.89 -0.75 4.35 4.54 1xnqJ1 LEU 65 HB2 0.02 0.02 -0.03 -0.04 1.64 1.61 1xnqJ1 LEU 65 HB3 0.12 -0.03 0.23 -0.04 1.64 1.92 1xnqJ1 LEU 65 HG -0.40 0.01 -0.02 -0.04 1.64 1.19 1xnqJ1 LEU 65 HD13 -0.77 0.01 0.00 -0.04 0.93 0.13 1xnqJ1 LEU 65 HD23 -0.10 -0.00 -0.00 -0.04 0.89 0.74 1xnqJ1 ARG 66 H -0.06 0.17 -0.04 -0.55 8.46 7.98 1xnqJ1 ARG 66 HA -0.07 0.16 0.58 -0.75 4.34 4.26 1xnqJ1 ARG 66 HB2 -0.26 0.04 -0.21 -0.04 1.90 1.43 1xnqJ1 ARG 66 HB3 -0.08 -0.07 -0.06 -0.04 1.80 1.55 1xnqJ1 ARG 66 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.64 1xnqJ1 ARG 66 HG3 -0.00 0.08 0.08 -0.04 1.67 1.79 1xnqJ1 ARG 66 HD2 0.04 0.00 -0.01 -0.04 3.22 3.21 1xnqJ1 ARG 66 HD3 0.05 -0.00 -0.06 -0.04 3.22 3.17 1xnqJ1 THR 67 H -0.03 0.38 0.16 -0.55 8.28 8.24 1xnqJ1 THR 67 HA 0.25 0.18 0.78 -0.75 4.39 4.84 1xnqJ1 THR 67 HB 0.06 -0.09 0.24 -0.04 4.32 4.48 1xnqJ1 THR 67 HG23 0.09 0.04 -0.14 -0.04 1.22 1.17 1xnqJ1 HIS 68 H 0.17 0.55 0.26 -0.55 8.41 8.85 1xnqJ1 HIS 68 HA 0.05 0.11 0.68 -0.75 4.63 4.72 1xnqJ1 HIS 68 HB2 0.08 -0.04 -0.04 -0.04 3.26 3.23 1xnqJ1 HIS 68 HB3 0.06 0.04 0.06 -0.04 3.20 3.32 1xnqJ1 HIS 68 HD2 0.14 0.01 -0.54 -0.04 6.97 6.53 1xnqJ1 HIS 68 HE1 -0.03 -0.02 -0.10 -0.04 7.75 7.56 1xnqJ1 ASN 69 H 0.15 0.26 0.23 -0.55 8.53 8.63 1xnqJ1 ASN 69 HA 0.06 0.18 0.96 -0.75 4.76 5.21 1xnqJ1 ASN 69 HB2 0.05 0.25 0.11 -0.04 2.88 3.24 1xnqJ1 ASN 69 HB3 0.04 -0.07 0.12 -0.04 2.79 2.83 1xnqJ1 ASN 69 HD21 0.03 -0.16 -0.09 -0.04 7.03 6.76 1xnqJ1 ASN 69 HD22 0.03 0.62 0.01 -0.04 7.74 8.36 1xnqJ1 ARG 70 H 0.03 0.29 0.32 -0.55 8.46 8.55 1xnqJ1 ARG 70 HA 0.03 0.36 0.70 -0.75 4.34 4.67 1xnqJ1 ARG 70 HB2 0.02 -0.14 -0.03 -0.04 1.90 1.71 1xnqJ1 ARG 70 HB3 0.02 -0.11 -0.05 -0.04 1.80 1.62 1xnqJ1 ARG 70 HG2 0.04 -0.02 -0.72 -0.04 1.67 0.93 1xnqJ1 ARG 70 HG3 0.02 -0.18 -0.32 -0.04 1.67 1.15 1xnqJ1 ARG 70 HD2 0.02 -0.10 -0.17 -0.04 3.22 2.93 1xnqJ1 ARG 70 HD3 0.04 0.39 0.23 -0.04 3.22 3.84 1xnqJ1 LEU 71 H 0.01 -0.08 0.19 -0.55 8.37 7.95 1xnqJ1 LEU 71 HA 0.01 0.46 1.33 -0.75 4.35 5.40 1xnqJ1 LEU 71 HB2 0.01 -0.02 0.20 -0.04 1.64 1.79 1xnqJ1 LEU 71 HB3 0.01 -0.01 0.08 -0.04 1.64 1.68 1xnqJ1 LEU 71 HG 0.01 0.04 -0.15 -0.04 1.64 1.51 1xnqJ1 LEU 71 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1xnqJ1 LEU 71 HD23 0.01 0.04 0.10 -0.04 0.89 0.99 1xnqJ1 VAL 72 H 0.01 0.09 0.20 -0.55 8.24 7.99 1xnqJ1 VAL 72 HA 0.00 0.50 0.28 -0.75 4.13 4.16 1xnqJ1 VAL 72 HB 0.00 0.14 0.62 -0.04 2.12 2.84 1xnqJ1 VAL 72 HG13 0.00 -0.02 -0.31 -0.04 0.97 0.61 1xnqJ1 VAL 72 HG23 0.00 -0.06 -0.41 -0.04 0.95 0.44 1xnqJ1 ASP 73 H 0.00 0.17 0.01 -0.55 8.40 8.03 1xnqJ1 ASP 73 HA 0.00 0.23 0.51 -0.75 4.63 4.61 1xnqJ1 ASP 73 HB2 0.00 0.02 -0.44 -0.04 2.71 2.25 1xnqJ1 ASP 73 HB3 0.00 -0.05 0.09 -0.04 2.70 2.70 1xnqJ1 ILE 74 H 0.00 0.47 0.21 -0.55 8.25 8.39 1xnqJ1 ILE 74 HA 0.00 0.06 0.92 -0.75 4.18 4.41 1xnqJ1 ILE 74 HB 0.00 -0.10 0.12 -0.04 1.89 1.87 1xnqJ1 ILE 74 HG12 0.00 0.07 -0.18 -0.04 1.49 1.34 1xnqJ1 ILE 74 HG13 0.00 -0.09 -0.10 -0.04 1.21 0.98 1xnqJ1 ILE 74 HG23 0.00 0.12 0.00 -0.04 0.93 1.01 1xnqJ1 ILE 74 HD13 -0.00 0.05 -0.04 -0.04 0.88 0.85 1xnqJ1 ILE 75 H 0.00 0.02 0.19 -0.55 8.25 7.91 1xnqJ1 ILE 75 HA 0.00 0.15 0.48 -0.75 4.18 4.06 1xnqJ1 ILE 75 HB 0.00 -0.08 0.11 -0.04 1.89 1.88 1xnqJ1 ILE 75 HG12 0.00 0.04 0.05 -0.04 1.49 1.53 1xnqJ1 ILE 75 HG13 0.00 0.08 -0.02 -0.04 1.21 1.23 1xnqJ1 ILE 75 HG23 0.00 -0.01 0.13 -0.04 0.93 1.01 1xnqJ1 ILE 75 HD13 0.00 -0.04 0.11 -0.04 0.88 0.91 1xnqJ1 ASN 76 H 0.00 0.14 0.15 -0.55 8.53 8.27 1xnqJ1 ASN 76 HA 0.00 0.11 0.41 -0.75 4.76 4.52 1xnqJ1 ASN 76 HB2 0.00 0.03 0.06 -0.04 2.88 2.92 1xnqJ1 ASN 76 HB3 0.00 0.01 0.05 -0.04 2.79 2.80 1xnqJ1 ASN 76 HD21 0.00 -0.26 0.27 -0.04 7.03 7.00 1xnqJ1 ASN 76 HD22 0.00 0.01 0.17 -0.04 7.74 7.88 1xnqJ1 PRO 77 HA -0.00 0.07 0.54 -0.51 4.44 4.54 1xnqJ1 PRO 77 HB2 -0.00 0.04 0.14 -0.04 2.28 2.42 1xnqJ1 PRO 77 HB3 -0.00 -0.00 -0.02 -0.04 2.02 1.96 1xnqJ1 PRO 77 HG2 -0.00 -0.01 0.16 -0.04 2.03 2.14 1xnqJ1 PRO 77 HG3 0.00 0.13 0.09 -0.04 2.03 2.20 1xnqJ1 PRO 77 HD2 0.00 0.02 0.18 -0.04 3.68 3.83 1xnqJ1 PRO 77 HD3 0.00 0.24 0.09 -0.04 3.65 3.94 1xnqJ1 ASN 78 H -0.00 0.29 0.17 -0.55 8.53 8.45 1xnqJ1 ASN 78 HA -0.00 0.20 0.62 -0.75 4.76 4.82 1xnqJ1 ASN 78 HB2 -0.00 -0.17 0.26 -0.04 2.88 2.93 1xnqJ1 ASN 78 HB3 -0.00 0.09 0.09 -0.04 2.79 2.93 1xnqJ1 ASN 78 HD21 -0.00 0.07 0.08 -0.04 7.03 7.14 1xnqJ1 ASN 78 HD22 -0.00 -0.17 0.21 -0.04 7.74 7.74 1xnqJ1 ARG 79 H -0.00 0.02 0.22 -0.55 8.46 8.15 1xnqJ1 ARG 79 HA -0.00 0.32 1.04 -0.75 4.34 4.94 1xnqJ1 ARG 79 HB2 -0.00 -0.01 0.04 -0.04 1.90 1.89 1xnqJ1 ARG 79 HB3 -0.00 0.06 0.04 -0.04 1.80 1.86 1xnqJ1 ARG 79 HG2 -0.00 -0.09 -0.17 -0.04 1.67 1.37 1xnqJ1 ARG 79 HG3 -0.00 0.03 -0.04 -0.04 1.67 1.62 1xnqJ1 ARG 79 HD2 -0.00 0.22 -0.21 -0.04 3.22 3.19 1xnqJ1 ARG 79 HD3 -0.00 0.03 -0.11 -0.04 3.22 3.10 1xnqJ1 LYS 80 H -0.00 0.07 0.20 -0.55 8.42 8.14 1xnqJ1 LYS 80 HA -0.00 0.23 0.66 -0.75 4.32 4.45 1xnqJ1 LYS 80 HB2 -0.00 0.01 0.11 -0.04 1.87 1.95 1xnqJ1 LYS 80 HB3 -0.00 0.07 0.07 -0.04 1.79 1.89 1xnqJ1 LYS 80 HG2 -0.00 0.05 0.03 -0.04 1.46 1.49 1xnqJ1 LYS 80 HG3 -0.00 0.01 0.03 -0.04 1.46 1.45 1xnqJ1 LYS 80 HD2 -0.00 0.05 0.02 -0.04 1.69 1.72 1xnqJ1 LYS 80 HD3 -0.00 -0.04 0.12 -0.04 1.68 1.72 1xnqJ1 LYS 80 HE2 -0.00 -0.07 -0.04 -0.04 2.99 2.84 1xnqJ1 LYS 80 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 1xnqJ1 THR 81 H -0.00 0.06 -0.15 -0.55 8.28 7.64 1xnqJ1 THR 81 HA -0.00 0.11 0.43 -0.75 4.39 4.17 1xnqJ1 THR 81 HB -0.00 -0.00 -0.08 -0.04 4.32 4.20 1xnqJ1 THR 81 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.11 1xnqJ1 ILE 82 H -0.00 0.03 -0.46 -0.55 8.25 7.26 1xnqJ1 ILE 82 HA -0.00 0.06 0.35 -0.75 4.18 3.83 1xnqJ1 ILE 82 HB -0.00 0.16 -0.03 -0.04 1.89 1.98 1xnqJ1 ILE 82 HG12 -0.00 -0.02 -0.07 -0.04 1.49 1.36 1xnqJ1 ILE 82 HG13 -0.00 -0.16 -0.18 -0.04 1.21 0.83 1xnqJ1 ILE 82 HG23 -0.00 0.00 0.02 -0.04 0.93 0.91 1xnqJ1 ILE 82 HD13 -0.00 0.03 0.00 -0.04 0.88 0.87 1xnqJ1 GLU 83 H -0.00 -0.04 -0.94 -0.55 8.60 7.07 1xnqJ1 GLU 83 HA -0.00 0.09 0.41 -0.75 4.29 4.04 1xnqJ1 GLU 83 HB2 -0.00 -0.05 0.17 -0.04 2.09 2.17 1xnqJ1 GLU 83 HB3 -0.00 0.03 -0.08 -0.04 1.99 1.90 1xnqJ1 GLU 83 HG2 -0.00 -0.05 -0.00 -0.04 2.34 2.24 1xnqJ1 GLU 83 HG3 -0.00 0.01 0.00 -0.04 2.34 2.31 1xnqJ1 GLN 84 H -0.00 0.21 -0.22 -0.55 8.47 7.92 1xnqJ1 GLN 84 HA -0.00 -0.01 0.31 -0.75 4.36 3.90 1xnqJ1 GLN 84 HB2 -0.00 0.22 -0.01 -0.04 2.15 2.31 1xnqJ1 GLN 84 HB3 -0.00 -0.08 -0.05 -0.04 2.02 1.85 1xnqJ1 GLN 84 HG2 -0.00 -0.04 -0.02 -0.04 2.40 2.30 1xnqJ1 GLN 84 HG3 -0.00 0.25 0.15 -0.04 2.39 2.74 1xnqJ1 GLN 84 HE21 -0.00 -0.09 -0.36 -0.04 6.97 6.48 1xnqJ1 GLN 84 HE22 -0.00 0.05 -0.13 -0.04 7.69 7.57 1xnqJ1 LEU 85 H -0.00 0.09 -0.55 -0.55 8.37 7.36 1xnqJ1 LEU 85 HA -0.00 0.10 0.49 -0.75 4.35 4.19 1xnqJ1 LEU 85 HB2 -0.00 -0.11 0.15 -0.04 1.64 1.64 1xnqJ1 LEU 85 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.58 1xnqJ1 LEU 85 HG -0.00 0.23 0.06 -0.04 1.64 1.89 1xnqJ1 LEU 85 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.80 1xnqJ1 LEU 85 HD23 -0.00 0.02 -0.13 -0.04 0.89 0.74 1xnqJ1 MET 86 H -0.00 0.04 0.03 -0.55 8.47 7.99 1xnqJ1 MET 86 HA -0.00 -0.06 0.40 -0.75 4.52 4.10 1xnqJ1 MET 86 HB2 -0.00 0.21 -0.29 -0.04 2.15 2.03 1xnqJ1 MET 86 HB3 -0.00 0.00 0.12 -0.04 2.03 2.10 1xnqJ1 MET 86 HG2 -0.00 -0.05 -0.01 -0.04 2.63 2.53 1xnqJ1 MET 86 HG3 -0.00 -0.07 -0.01 -0.04 2.56 2.44 1xnqJ1 MET 86 HE3 -0.00 -0.03 0.06 -0.04 2.10 2.08 1xnqJ1 THR 87 H -0.00 0.76 0.32 -0.55 8.28 8.80 1xnqJ1 THR 87 HA -0.00 -0.00 0.47 -0.75 4.39 4.10 1xnqJ1 THR 87 HB -0.00 -0.00 0.13 -0.04 4.32 4.40 1xnqJ1 THR 87 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.14 1xnqJ1 LEU 88 H -0.00 0.13 -0.14 -0.55 8.37 7.80 1xnqJ1 LEU 88 HA -0.00 0.06 0.64 -0.75 4.35 4.29 1xnqJ1 LEU 88 HB2 -0.00 0.10 0.18 -0.04 1.64 1.88 1xnqJ1 LEU 88 HB3 -0.00 -0.09 0.08 -0.04 1.64 1.58 1xnqJ1 LEU 88 HG -0.00 0.04 -0.40 -0.04 1.64 1.23 1xnqJ1 LEU 88 HD13 -0.00 0.16 0.09 -0.04 0.93 1.14 1xnqJ1 LEU 88 HD23 -0.00 -0.03 0.14 -0.04 0.89 0.96 1xnqJ1 ASP 89 H -0.01 0.28 0.13 -0.55 8.40 8.26 1xnqJ1 ASP 89 HA -0.01 0.10 0.50 -0.75 4.63 4.46 1xnqJ1 ASP 89 HB2 -0.01 -0.15 0.21 -0.04 2.71 2.73 1xnqJ1 ASP 89 HB3 -0.01 0.12 -0.18 -0.04 2.70 2.60 1xnqJ1 LEU 90 H -0.01 0.10 0.18 -0.55 8.37 8.10 1xnqJ1 LEU 90 HA -0.01 0.19 0.63 -0.75 4.35 4.40 1xnqJ1 LEU 90 HB2 -0.01 -0.05 -0.04 -0.04 1.64 1.51 1xnqJ1 LEU 90 HB3 -0.01 -0.02 0.15 -0.04 1.64 1.72 1xnqJ1 LEU 90 HG -0.01 -0.05 -0.50 -0.04 1.64 1.03 1xnqJ1 LEU 90 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1xnqJ1 LEU 90 HD23 -0.01 0.08 0.08 -0.04 0.89 1.00 1xnqJ1 PRO 91 HA -0.01 0.06 0.84 -0.51 4.44 4.82 1xnqJ1 PRO 91 HB2 -0.02 -0.02 -0.04 -0.04 2.28 2.16 1xnqJ1 PRO 91 HB3 -0.01 0.09 0.13 -0.04 2.02 2.18 1xnqJ1 PRO 91 HG2 -0.01 0.09 0.10 -0.04 2.03 2.16 1xnqJ1 PRO 91 HG3 -0.01 0.13 0.09 -0.04 2.03 2.20 1xnqJ1 PRO 91 HD2 -0.01 0.15 0.19 -0.04 3.68 3.97 1xnqJ1 PRO 91 HD3 -0.01 0.04 0.23 -0.04 3.65 3.87 1xnqJ1 THR 92 H -0.01 -0.03 0.24 -0.55 8.28 7.94 1xnqJ1 THR 92 HA -0.01 0.28 0.90 -0.75 4.39 4.80 1xnqJ1 THR 92 HB -0.00 -0.06 0.09 -0.04 4.32 4.31 1xnqJ1 THR 92 HG23 -0.00 0.01 0.00 -0.04 1.22 1.19 1xnqJ1 GLY 93 H -0.01 -0.08 0.13 -0.55 8.43 7.92 1xnqJ1 GLY 93 HA2 -0.04 0.28 0.76 -0.51 4.01 4.49 1xnqJ1 GLY 93 HA3 -0.01 -0.08 0.43 -0.51 4.01 3.84 1xnqJ1 VAL 94 H -0.05 0.37 -0.54 -0.55 8.24 7.47 1xnqJ1 VAL 94 HA -0.08 0.21 0.76 -0.75 4.13 4.26 1xnqJ1 VAL 94 HB -0.03 0.04 -0.12 -0.04 2.12 1.97 1xnqJ1 VAL 94 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 1xnqJ1 VAL 94 HG23 -0.02 -0.05 -0.24 -0.04 0.95 0.60 1xnqJ1 GLU 95 H -0.07 0.23 -0.03 -0.55 8.60 8.19 1xnqJ1 GLU 95 HA -0.04 0.13 0.69 -0.75 4.29 4.32 1xnqJ1 GLU 95 HB2 -0.09 0.01 -0.10 -0.04 2.09 1.88 1xnqJ1 GLU 95 HB3 -0.08 0.04 0.20 -0.04 1.99 2.10 1xnqJ1 GLU 95 HG2 -0.03 0.10 -0.09 -0.04 2.34 2.27 1xnqJ1 GLU 95 HG3 -0.04 -0.00 0.06 -0.04 2.34 2.32 1xnqJ1 ILE 96 H -0.02 0.11 0.03 -0.55 8.25 7.82 1xnqJ1 ILE 96 HA -0.02 0.20 0.70 -0.75 4.18 4.32 1xnqJ1 ILE 96 HB -0.01 0.01 0.01 -0.04 1.89 1.86 1xnqJ1 ILE 96 HG12 -0.01 -0.05 -0.01 -0.04 1.49 1.39 1xnqJ1 ILE 96 HG13 -0.02 -0.10 -0.02 -0.04 1.21 1.03 1xnqJ1 ILE 96 HG23 -0.01 0.02 -0.19 -0.04 0.93 0.71 1xnqJ1 ILE 96 HD13 -0.01 0.02 -0.04 -0.04 0.88 0.81 1xnqJ1 GLU 97 H -0.01 0.45 0.28 -0.55 8.60 8.77 1xnqJ1 GLU 97 HA -0.01 0.08 0.70 -0.75 4.29 4.30 1xnqJ1 GLU 97 HB2 -0.00 0.02 0.11 -0.04 2.09 2.17 1xnqJ1 GLU 97 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 1xnqJ1 GLU 97 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 1xnqJ1 GLU 97 HG3 -0.01 0.05 -0.58 -0.04 2.34 1.76 1xnqJ1 ILE 98 H -0.00 0.23 0.20 -0.55 8.25 8.13 1xnqJ1 ILE 98 HA -0.00 0.25 0.95 -0.75 4.18 4.62 1xnqJ1 ILE 98 HB -0.00 -0.02 0.10 -0.04 1.89 1.92 1xnqJ1 ILE 98 HG12 -0.00 -0.06 0.05 -0.04 1.49 1.43 1xnqJ1 ILE 98 HG13 -0.00 0.01 -0.08 -0.04 1.21 1.10 1xnqJ1 ILE 98 HG23 -0.00 -0.02 -0.07 -0.04 0.93 0.80 1xnqJ1 ILE 98 HD13 -0.00 0.00 -0.05 -0.04 0.88 0.79 1xnqJ1 LYS 99 H -0.00 0.35 0.09 -0.55 8.42 8.31 1xnqJ1 LYS 99 HA -0.00 0.07 0.55 -0.75 4.32 4.18 1xnqJ1 LYS 99 HB2 -0.00 0.09 -0.12 -0.04 1.87 1.80 1xnqJ1 LYS 99 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 1xnqJ1 LYS 99 HG2 0.00 0.15 0.03 -0.04 1.46 1.61 1xnqJ1 LYS 99 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.47 1xnqJ1 LYS 99 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1xnqJ1 LYS 99 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1xnqJ1 LYS 99 HE2 0.00 0.03 0.01 -0.04 2.99 3.00 1xnqJ1 LYS 99 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1xnqJ1 THR 100 H -0.00 0.08 0.06 -0.55 8.28 7.87 1xnqJ1 THR 100 HA 0.00 -0.17 0.55 -0.75 4.39 4.02