============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 28 0.900 93.011 -62.841 -56.529 -99.200 -91.000 TYR 31 0.840 82.471 -65.506 -50.604 -99.200 -91.000 PHE 78 1.000 75.758 -66.858 -34.160 -99.200 -91.000 PHE 99 1.000 78.603 -55.210 -25.395 -99.200 -91.000 PHE 111 1.000 91.376 -65.368 -32.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qovK1 ILE 2 HA 0.08 -0.13 0.35 -0.75 4.18 3.72 2qovK1 ILE 2 HB 0.02 -0.01 0.07 -0.04 1.89 1.92 2qovK1 ILE 2 HG12 0.02 -0.17 0.06 -0.04 1.49 1.36 2qovK1 ILE 2 HG13 0.04 0.41 0.25 -0.04 1.21 1.87 2qovK1 ILE 2 HG23 0.05 -0.07 -0.08 -0.04 0.93 0.79 2qovK1 ILE 2 HD13 0.02 -0.02 0.06 -0.04 0.88 0.89 2qovK1 GLN 3 H 0.13 -0.11 0.06 -0.55 8.47 8.01 2qovK1 GLN 3 HA 0.12 0.15 0.43 -0.75 4.36 4.30 2qovK1 GLN 3 HB2 0.35 -0.12 -0.07 -0.04 2.15 2.27 2qovK1 GLN 3 HB3 0.10 0.21 -0.22 -0.04 2.02 2.07 2qovK1 GLN 3 HG2 0.08 0.19 -0.01 -0.04 2.40 2.62 2qovK1 GLN 3 HG3 0.13 -0.05 0.10 -0.04 2.39 2.53 2qovK1 GLN 3 HE21 0.10 -0.04 -0.03 -0.04 6.97 6.95 2qovK1 GLN 3 HE22 0.12 -0.01 -0.01 -0.04 7.69 7.75 2qovK1 GLU 4 H 0.06 0.02 0.09 -0.55 8.60 8.22 2qovK1 GLU 4 HA 0.03 0.00 0.16 -0.75 4.29 3.72 2qovK1 GLU 4 HB2 0.03 -0.04 0.03 -0.04 2.09 2.07 2qovK1 GLU 4 HB3 0.02 -0.02 0.09 -0.04 1.99 2.03 2qovK1 GLU 4 HG2 0.03 -0.03 0.05 -0.04 2.34 2.34 2qovK1 GLU 4 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 2qovK1 GLN 5 H 0.02 0.04 0.24 -0.55 8.47 8.21 2qovK1 GLN 5 HA 0.01 -0.03 0.38 -0.75 4.36 3.97 2qovK1 GLN 5 HB2 0.02 0.16 0.06 -0.04 2.15 2.35 2qovK1 GLN 5 HB3 0.01 -0.10 0.18 -0.04 2.02 2.07 2qovK1 GLN 5 HG2 0.02 -0.09 -0.25 -0.04 2.40 2.04 2qovK1 GLN 5 HG3 0.01 -0.02 -0.05 -0.04 2.39 2.29 2qovK1 GLN 5 HE21 0.01 0.00 0.03 -0.04 6.97 6.97 2qovK1 GLN 5 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 2qovK1 THR 6 H 0.01 -0.06 0.17 -0.55 8.28 7.85 2qovK1 THR 6 HA 0.01 -0.11 0.42 -0.75 4.39 3.96 2qovK1 THR 6 HB 0.01 0.05 0.14 -0.04 4.32 4.49 2qovK1 THR 6 HG23 0.01 -0.06 0.04 -0.04 1.22 1.17 2qovK1 MET 7 H 0.00 0.12 0.07 -0.55 8.47 8.11 2qovK1 MET 7 HA 0.00 0.43 0.98 -0.75 4.52 5.18 2qovK1 MET 7 HB2 -0.00 -0.04 0.16 -0.04 2.15 2.23 2qovK1 MET 7 HB3 -0.00 -0.07 -0.00 -0.04 2.03 1.91 2qovK1 MET 7 HG2 0.00 -0.07 -0.24 -0.04 2.63 2.28 2qovK1 MET 7 HG3 -0.00 -0.02 -0.10 -0.04 2.56 2.40 2qovK1 MET 7 HE3 -0.00 -0.04 -0.21 -0.04 2.10 1.81 2qovK1 LEU 8 H -0.00 0.38 0.09 -0.55 8.37 8.29 2qovK1 LEU 8 HA -0.00 -0.01 0.50 -0.75 4.35 4.09 2qovK1 LEU 8 HB2 -0.01 0.05 -0.00 -0.04 1.64 1.63 2qovK1 LEU 8 HB3 -0.01 -0.06 -0.23 -0.04 1.64 1.30 2qovK1 LEU 8 HG -0.00 -0.11 -0.08 -0.04 1.64 1.41 2qovK1 LEU 8 HD13 0.01 0.02 -0.14 -0.04 0.93 0.78 2qovK1 LEU 8 HD23 -0.00 0.03 -0.16 -0.04 0.89 0.72 2qovK1 ASN 9 H -0.01 0.25 -0.06 -0.55 8.53 8.17 2qovK1 ASN 9 HA -0.01 -0.01 0.20 -0.75 4.76 4.19 2qovK1 ASN 9 HB2 -0.02 0.19 0.18 -0.04 2.88 3.19 2qovK1 ASN 9 HB3 -0.01 -0.12 0.19 -0.04 2.79 2.80 2qovK1 ASN 9 HD21 -0.01 -0.11 0.06 -0.04 7.03 6.94 2qovK1 ASN 9 HD22 -0.01 0.40 0.08 -0.04 7.74 8.17 2qovK1 VAL 10 H 0.00 0.08 0.10 -0.55 8.24 7.87 2qovK1 VAL 10 HA 0.01 0.22 0.90 -0.75 4.13 4.51 2qovK1 VAL 10 HB 0.05 -0.10 -0.03 -0.04 2.12 2.00 2qovK1 VAL 10 HG13 0.06 -0.08 -0.09 -0.04 0.97 0.83 2qovK1 VAL 10 HG23 0.01 -0.04 -0.20 -0.04 0.95 0.68 2qovK1 ALA 11 H 0.04 0.15 0.30 -0.55 8.40 8.34 2qovK1 ALA 11 HA 0.19 0.16 0.88 -0.75 4.34 4.81 2qovK1 ALA 11 HB3 -0.03 0.03 -0.07 -0.04 1.41 1.31 2qovK1 ASP 12 H 0.08 0.02 0.15 -0.55 8.40 8.10 2qovK1 ASP 12 HA -0.33 0.34 0.93 -0.75 4.63 4.82 2qovK1 ASP 12 HB2 -0.09 -0.14 0.06 -0.04 2.71 2.50 2qovK1 ASP 12 HB3 -0.09 0.01 -0.10 -0.04 2.70 2.48 2qovK1 ASN 13 H -0.08 0.01 0.10 -0.55 8.53 8.02 2qovK1 ASN 13 HA 0.26 0.08 0.52 -0.75 4.76 4.87 2qovK1 ASN 13 HB2 0.02 -0.02 0.07 -0.04 2.88 2.90 2qovK1 ASN 13 HB3 0.09 -0.04 0.13 -0.04 2.79 2.93 2qovK1 ASN 13 HD21 -0.01 -0.01 0.10 -0.04 7.03 7.07 2qovK1 ASN 13 HD22 0.15 0.01 0.05 -0.04 7.74 7.91 2qovK1 SER 14 H 0.08 0.03 0.11 -0.55 8.46 8.14 2qovK1 SER 14 HA 0.03 -0.09 0.41 -0.75 4.49 4.09 2qovK1 SER 14 HB2 0.01 -0.20 0.19 -0.04 3.95 3.90 2qovK1 SER 14 HB3 0.02 -0.04 -0.06 -0.04 3.93 3.81 2qovK1 GLY 15 H 0.01 0.09 0.17 -0.55 8.43 8.16 2qovK1 GLY 15 HA2 0.01 0.00 0.33 -0.51 4.01 3.83 2qovK1 GLY 15 HA3 0.01 0.10 0.39 -0.51 4.01 4.00 2qovK1 ALA 16 H 0.01 -0.17 -0.31 -0.55 8.40 7.39 2qovK1 ALA 16 HA 0.02 0.12 0.20 -0.75 4.34 3.92 2qovK1 ALA 16 HB3 -0.02 -0.04 -0.04 -0.04 1.41 1.27 2qovK1 ARG 17 H -0.02 0.00 0.05 -0.55 8.46 7.94 2qovK1 ARG 17 HA -0.02 -0.05 0.34 -0.75 4.34 3.86 2qovK1 ARG 17 HB2 -0.01 0.25 -0.34 -0.04 1.90 1.76 2qovK1 ARG 17 HB3 -0.01 -0.05 0.07 -0.04 1.80 1.77 2qovK1 ARG 17 HG2 -0.03 -0.10 -0.05 -0.04 1.67 1.45 2qovK1 ARG 17 HG3 -0.02 0.08 -0.12 -0.04 1.67 1.57 2qovK1 ARG 17 HD2 -0.02 -0.05 0.07 -0.04 3.22 3.17 2qovK1 ARG 17 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.15 2qovK1 ARG 18 H -0.01 0.03 0.07 -0.55 8.46 8.00 2qovK1 ARG 18 HA -0.01 0.08 0.11 -0.75 4.34 3.77 2qovK1 ARG 18 HB2 -0.01 -0.02 -0.04 -0.04 1.90 1.79 2qovK1 ARG 18 HB3 -0.00 0.02 -0.08 -0.04 1.80 1.70 2qovK1 ARG 18 HG2 -0.01 0.03 -0.00 -0.04 1.67 1.65 2qovK1 ARG 18 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.66 2qovK1 ARG 18 HD2 -0.01 -0.04 0.06 -0.04 3.22 3.19 2qovK1 ARG 18 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 2qovK1 VAL 19 H -0.00 0.33 0.05 -0.55 8.24 8.07 2qovK1 VAL 19 HA -0.00 -0.19 0.80 -0.75 4.13 3.99 2qovK1 VAL 19 HB -0.00 -0.01 -0.14 -0.04 2.12 1.93 2qovK1 VAL 19 HG13 -0.00 -0.04 -0.18 -0.04 0.97 0.70 2qovK1 VAL 19 HG23 -0.00 0.16 -0.30 -0.04 0.95 0.76 2qovK1 MET 20 H -0.00 0.34 0.19 -0.55 8.47 8.45 2qovK1 MET 20 HA 0.00 0.45 1.15 -0.75 4.52 5.37 2qovK1 MET 20 HB2 0.00 -0.08 -0.01 -0.04 2.15 2.02 2qovK1 MET 20 HB3 0.00 -0.02 0.16 -0.04 2.03 2.12 2qovK1 MET 20 HG2 0.00 0.01 -0.36 -0.04 2.63 2.24 2qovK1 MET 20 HG3 0.01 0.22 -0.13 -0.04 2.56 2.62 2qovK1 MET 20 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.01 2qovK1 CYS 21 H 0.01 0.54 0.23 -0.55 8.50 8.72 2qovK1 CYS 21 HA 0.00 0.03 0.66 -0.75 4.58 4.52 2qovK1 CYS 21 HB2 0.01 -0.11 -0.06 -0.04 2.97 2.76 2qovK1 CYS 21 HB3 0.01 0.19 0.14 -0.04 2.97 3.27 2qovK1 ILE 22 H 0.00 0.70 0.41 -0.55 8.25 8.81 2qovK1 ILE 22 HA 0.01 0.10 1.04 -0.75 4.18 4.57 2qovK1 ILE 22 HB 0.00 -0.06 0.16 -0.04 1.89 1.95 2qovK1 ILE 22 HG12 0.00 0.08 -0.14 -0.04 1.49 1.39 2qovK1 ILE 22 HG13 0.00 -0.02 -0.39 -0.04 1.21 0.77 2qovK1 ILE 22 HG23 0.00 0.03 -0.11 -0.04 0.93 0.81 2qovK1 ILE 22 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 2qovK1 LYS 23 H 0.01 0.30 0.01 -0.55 8.42 8.18 2qovK1 LYS 23 HA 0.00 0.06 0.45 -0.75 4.32 4.08 2qovK1 LYS 23 HB2 -0.00 0.05 -0.44 -0.04 1.87 1.44 2qovK1 LYS 23 HB3 -0.00 -0.13 -0.04 -0.04 1.79 1.58 2qovK1 LYS 23 HG2 -0.01 -0.05 -0.04 -0.04 1.46 1.31 2qovK1 LYS 23 HG3 -0.01 -0.01 -0.05 -0.04 1.46 1.35 2qovK1 LYS 23 HD2 -0.01 0.14 0.29 -0.04 1.69 2.07 2qovK1 LYS 23 HD3 -0.01 0.01 0.08 -0.04 1.68 1.72 2qovK1 LYS 23 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.91 2qovK1 LYS 23 HE3 -0.03 -0.03 0.03 -0.04 2.99 2.92 2qovK1 VAL 24 H 0.01 0.20 -0.01 -0.55 8.24 7.89 2qovK1 VAL 24 HA 0.02 0.15 0.63 -0.75 4.13 4.18 2qovK1 VAL 24 HB 0.01 0.07 0.10 -0.04 2.12 2.26 2qovK1 VAL 24 HG13 0.02 0.03 -0.33 -0.04 0.97 0.65 2qovK1 VAL 24 HG23 0.04 0.03 -0.15 -0.04 0.95 0.83 2qovK1 LEU 25 H 0.01 0.23 0.11 -0.55 8.37 8.18 2qovK1 LEU 25 HA 0.00 -0.04 0.41 -0.75 4.35 3.97 2qovK1 LEU 25 HB2 0.02 0.02 -0.05 -0.04 1.64 1.60 2qovK1 LEU 25 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.57 2qovK1 LEU 25 HG 0.01 0.16 0.01 -0.04 1.64 1.78 2qovK1 LEU 25 HD13 0.01 -0.04 -0.27 -0.04 0.93 0.60 2qovK1 LEU 25 HD23 0.00 -0.06 -0.07 -0.04 0.89 0.72 2qovK1 GLY 26 H 0.00 -0.10 0.30 -0.55 8.43 8.09 2qovK1 GLY 26 HA2 0.02 -0.02 0.29 -0.51 4.01 3.78 2qovK1 GLY 26 HA3 0.02 0.16 0.59 -0.51 4.01 4.27 2qovK1 GLY 27 H -0.00 -0.03 0.25 -0.55 8.43 8.10 2qovK1 GLY 27 HA2 -0.00 0.01 0.34 -0.51 4.01 3.85 2qovK1 GLY 27 HA3 0.00 0.27 0.96 -0.51 4.01 4.74 2qovK1 SER 28 H 0.01 0.17 0.17 -0.55 8.46 8.26 2qovK1 SER 28 HA -0.08 0.10 0.69 -0.75 4.49 4.45 2qovK1 SER 28 HB2 -0.01 0.01 0.11 -0.04 3.95 4.02 2qovK1 SER 28 HB3 0.05 0.01 0.17 -0.04 3.93 4.12 2qovK1 HIS 29 H -0.22 0.17 0.17 -0.55 8.41 7.99 2qovK1 HIS 29 HA -0.03 0.04 0.29 -0.75 4.63 4.19 2qovK1 HIS 29 HB2 -0.03 0.21 -0.15 -0.04 3.26 3.25 2qovK1 HIS 29 HB3 -0.04 -0.02 0.13 -0.04 3.20 3.23 2qovK1 HIS 29 HD2 -0.01 -0.01 -0.16 -0.04 6.97 6.75 2qovK1 HIS 29 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 2qovK1 ARG 30 H 0.00 0.04 -1.12 -0.55 8.46 6.83 2qovK1 ARG 30 HA -0.03 -0.06 0.20 -0.75 4.34 3.70 2qovK1 ARG 30 HB2 -0.01 -0.06 -0.35 -0.04 1.90 1.44 2qovK1 ARG 30 HB3 -0.01 0.09 -0.08 -0.04 1.80 1.75 2qovK1 ARG 30 HG2 -0.02 0.06 -0.22 -0.04 1.67 1.45 2qovK1 ARG 30 HG3 -0.01 -0.04 -0.10 -0.04 1.67 1.48 2qovK1 ARG 30 HD2 0.01 -0.19 -0.36 -0.04 3.22 2.63 2qovK1 ARG 30 HD3 0.01 0.05 -0.27 -0.04 3.22 2.98 2qovK1 ARG 31 H -0.15 0.01 0.20 -0.55 8.46 7.97 2qovK1 ARG 31 HA -0.23 0.06 0.41 -0.75 4.34 3.82 2qovK1 ARG 31 HB2 -0.61 -0.11 0.20 -0.04 1.90 1.34 2qovK1 ARG 31 HB3 -1.64 -0.01 0.07 -0.04 1.80 0.18 2qovK1 ARG 31 HG2 -0.19 0.07 0.15 -0.04 1.67 1.66 2qovK1 ARG 31 HG3 -0.28 -0.03 0.07 -0.04 1.67 1.38 2qovK1 ARG 31 HD2 -0.16 -0.03 0.03 -0.04 3.22 3.02 2qovK1 ARG 31 HD3 -0.27 0.00 0.06 -0.04 3.22 2.98 2qovK1 TYR 32 H -0.42 0.02 -0.00 -0.55 8.29 7.34 2qovK1 TYR 32 HA 0.02 0.17 0.95 -0.75 4.56 4.95 2qovK1 TYR 32 HB2 0.02 -0.01 -0.01 -0.04 3.06 3.01 2qovK1 TYR 32 HB3 0.02 0.03 0.06 -0.04 2.98 3.04 2qovK1 TYR 32 HD2 0.02 0.06 -0.14 -0.04 7.15 7.04 2qovK1 TYR 32 HE2 0.01 0.02 -0.05 -0.04 6.85 6.80 2qovK1 ALA 33 H 0.18 0.21 0.08 -0.55 8.40 8.32 2qovK1 ALA 33 HA 0.08 0.01 0.48 -0.75 4.34 4.16 2qovK1 ALA 33 HB3 0.06 0.08 -0.06 -0.04 1.41 1.45 2qovK1 GLY 34 H 0.07 0.11 0.01 -0.55 8.43 8.07 2qovK1 GLY 34 HA2 0.05 0.28 0.83 -0.51 4.01 4.67 2qovK1 GLY 34 HA3 0.06 -0.03 0.36 -0.51 4.01 3.89 2qovK1 VAL 35 H 0.07 0.15 0.09 -0.55 8.24 8.00 2qovK1 VAL 35 HA 0.09 0.04 0.36 -0.75 4.13 3.87 2qovK1 VAL 35 HB 0.07 0.04 0.00 -0.04 2.12 2.20 2qovK1 VAL 35 HG13 0.06 0.00 0.05 -0.04 0.97 1.04 2qovK1 VAL 35 HG23 0.07 -0.23 -0.24 -0.04 0.95 0.51 2qovK1 GLY 36 H 0.08 0.05 0.12 -0.55 8.43 8.14 2qovK1 GLY 36 HA2 0.03 0.21 0.30 -0.51 4.01 4.04 2qovK1 GLY 36 HA3 0.09 -0.02 0.38 -0.51 4.01 3.95 2qovK1 ASP 37 H 0.05 0.27 0.21 -0.55 8.40 8.38 2qovK1 ASP 37 HA 0.15 0.16 1.03 -0.75 4.63 5.23 2qovK1 ASP 37 HB2 0.05 0.12 0.04 -0.04 2.71 2.88 2qovK1 ASP 37 HB3 0.07 0.03 0.17 -0.04 2.70 2.93 2qovK1 ILE 38 H 0.10 0.08 0.17 -0.55 8.25 8.06 2qovK1 ILE 38 HA -0.02 0.03 0.09 -0.75 4.18 3.53 2qovK1 ILE 38 HB 0.02 -0.05 -0.00 -0.04 1.89 1.82 2qovK1 ILE 38 HG12 0.04 0.05 -0.10 -0.04 1.49 1.44 2qovK1 ILE 38 HG13 0.05 -0.03 -0.05 -0.04 1.21 1.13 2qovK1 ILE 38 HG23 0.11 0.00 0.01 -0.04 0.93 1.01 2qovK1 ILE 38 HD13 0.08 -0.03 0.11 -0.04 0.88 1.00 2qovK1 ILE 39 H -0.01 -0.15 0.29 -0.55 8.25 7.83 2qovK1 ILE 39 HA 0.01 0.01 0.79 -0.75 4.18 4.24 2qovK1 ILE 39 HB -0.00 0.13 0.02 -0.04 1.89 2.00 2qovK1 ILE 39 HG12 0.02 0.14 -0.39 -0.04 1.49 1.22 2qovK1 ILE 39 HG13 0.02 0.03 -0.09 -0.04 1.21 1.13 2qovK1 ILE 39 HG23 0.00 -0.00 -0.32 -0.04 0.93 0.57 2qovK1 ILE 39 HD13 0.02 -0.05 0.16 -0.04 0.88 0.97 2qovK1 LYS 40 H 0.00 0.40 0.27 -0.55 8.42 8.54 2qovK1 LYS 40 HA -0.00 0.11 0.65 -0.75 4.32 4.32 2qovK1 LYS 40 HB2 0.00 -0.04 0.13 -0.04 1.87 1.93 2qovK1 LYS 40 HB3 0.00 -0.07 0.10 -0.04 1.79 1.78 2qovK1 LYS 40 HG2 -0.00 -0.01 -0.05 -0.04 1.46 1.36 2qovK1 LYS 40 HG3 -0.00 0.10 -0.05 -0.04 1.46 1.46 2qovK1 LYS 40 HD2 -0.00 -0.02 -0.12 -0.04 1.69 1.51 2qovK1 LYS 40 HD3 0.00 -0.04 -0.06 -0.04 1.68 1.54 2qovK1 LYS 40 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 2qovK1 LYS 40 HE3 -0.00 0.03 -0.15 -0.04 2.99 2.83 2qovK1 ILE 41 H -0.01 0.95 0.56 -0.55 8.25 9.20 2qovK1 ILE 41 HA -0.00 0.18 1.10 -0.75 4.18 4.70 2qovK1 ILE 41 HB -0.01 -0.01 -0.34 -0.04 1.89 1.50 2qovK1 ILE 41 HG12 -0.00 -0.07 -0.39 -0.04 1.49 0.98 2qovK1 ILE 41 HG13 -0.00 0.26 -0.41 -0.04 1.21 1.02 2qovK1 ILE 41 HG23 -0.01 0.01 -0.26 -0.04 0.93 0.62 2qovK1 ILE 41 HD13 -0.00 0.00 -0.64 -0.04 0.88 0.20 2qovK1 THR 42 H -0.00 0.60 0.19 -0.55 8.28 8.53 2qovK1 THR 42 HA -0.00 0.29 1.04 -0.75 4.39 4.96 2qovK1 THR 42 HB -0.00 -0.01 0.16 -0.04 4.32 4.42 2qovK1 THR 42 HG23 -0.00 0.04 -0.25 -0.04 1.22 0.97 2qovK1 ILE 43 H -0.00 0.46 0.03 -0.55 8.25 8.19 2qovK1 ILE 43 HA -0.00 -0.00 0.37 -0.75 4.18 3.80 2qovK1 ILE 43 HB -0.00 0.02 0.09 -0.04 1.89 1.96 2qovK1 ILE 43 HG12 -0.00 0.01 -0.05 -0.04 1.49 1.40 2qovK1 ILE 43 HG13 -0.00 0.09 -0.05 -0.04 1.21 1.21 2qovK1 ILE 43 HG23 -0.00 0.03 -0.19 -0.04 0.93 0.72 2qovK1 ILE 43 HD13 -0.00 -0.01 -0.12 -0.04 0.88 0.71 2qovK1 LYS 44 H -0.00 0.06 0.46 -0.55 8.42 8.38 2qovK1 LYS 44 HA -0.00 0.04 0.61 -0.75 4.32 4.21 2qovK1 LYS 44 HB2 -0.00 -0.03 0.02 -0.04 1.87 1.82 2qovK1 LYS 44 HB3 -0.00 -0.02 -0.05 -0.04 1.79 1.68 2qovK1 LYS 44 HG2 -0.00 0.29 0.14 -0.04 1.46 1.85 2qovK1 LYS 44 HG3 -0.00 -0.06 0.03 -0.04 1.46 1.39 2qovK1 LYS 44 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.62 2qovK1 LYS 44 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 2qovK1 LYS 44 HE2 0.00 0.04 0.00 -0.04 2.99 2.99 2qovK1 LYS 44 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2qovK1 GLU 45 H -0.00 0.43 0.12 -0.55 8.60 8.60 2qovK1 GLU 45 HA -0.00 0.05 0.66 -0.75 4.29 4.24 2qovK1 GLU 45 HB2 -0.01 0.52 -0.14 -0.04 2.09 2.42 2qovK1 GLU 45 HB3 -0.01 0.03 -0.13 -0.04 1.99 1.84 2qovK1 GLU 45 HG2 -0.01 -0.06 -0.13 -0.04 2.34 2.11 2qovK1 GLU 45 HG3 -0.01 -0.28 -0.05 -0.04 2.34 1.96 2qovK1 ALA 46 H -0.00 0.17 -0.10 -0.55 8.40 7.92 2qovK1 ALA 46 HA 0.00 -0.09 0.20 -0.75 4.34 3.69 2qovK1 ALA 46 HB3 -0.00 0.07 -0.24 -0.04 1.41 1.20 2qovK1 ILE 47 H 0.00 0.16 0.18 -0.55 8.25 8.04 2qovK1 ILE 47 HA -0.00 0.27 0.77 -0.75 4.18 4.45 2qovK1 ILE 47 HB 0.01 -0.31 0.09 -0.04 1.89 1.64 2qovK1 ILE 47 HG12 -0.01 0.08 0.08 -0.04 1.49 1.61 2qovK1 ILE 47 HG13 -0.01 0.09 -0.04 -0.04 1.21 1.21 2qovK1 ILE 47 HG23 0.01 0.02 -0.32 -0.04 0.93 0.60 2qovK1 ILE 47 HD13 0.01 -0.02 0.01 -0.04 0.88 0.84 2qovK1 PRO 48 HA -0.00 0.12 0.42 -0.51 4.44 4.47 2qovK1 PRO 48 HB2 -0.00 0.03 0.01 -0.04 2.28 2.28 2qovK1 PRO 48 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 2qovK1 PRO 48 HG2 -0.00 -0.11 0.09 -0.04 2.03 1.96 2qovK1 PRO 48 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 2qovK1 PRO 48 HD2 -0.01 -0.00 0.19 -0.04 3.68 3.83 2qovK1 PRO 48 HD3 -0.01 0.20 0.16 -0.04 3.65 3.96 2qovK1 ARG 49 H 0.00 -0.07 -0.32 -0.55 8.46 7.53 2qovK1 ARG 49 HA 0.00 0.26 0.84 -0.75 4.34 4.69 2qovK1 ARG 49 HB2 0.00 -0.26 0.21 -0.04 1.90 1.81 2qovK1 ARG 49 HB3 0.00 0.10 0.11 -0.04 1.80 1.97 2qovK1 ARG 49 HG2 0.00 0.10 -0.10 -0.04 1.67 1.63 2qovK1 ARG 49 HG3 0.00 -0.14 -0.40 -0.04 1.67 1.09 2qovK1 ARG 49 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 2qovK1 ARG 49 HD3 0.00 -0.06 0.02 -0.04 3.22 3.14 2qovK1 GLY 50 H 0.01 0.08 0.12 -0.55 8.43 8.09 2qovK1 GLY 50 HA2 0.01 0.03 0.35 -0.51 4.01 3.90 2qovK1 GLY 50 HA3 0.01 -0.08 0.46 -0.51 4.01 3.90 2qovK1 LYS 51 H 0.01 0.08 0.14 -0.55 8.42 8.09 2qovK1 LYS 51 HA 0.00 0.23 0.83 -0.75 4.32 4.63 2qovK1 LYS 51 HB2 0.00 -0.06 -0.03 -0.04 1.87 1.74 2qovK1 LYS 51 HB3 0.00 0.05 0.04 -0.04 1.79 1.84 2qovK1 LYS 51 HG2 -0.00 0.00 0.18 -0.04 1.46 1.60 2qovK1 LYS 51 HG3 -0.00 0.00 0.09 -0.04 1.46 1.52 2qovK1 LYS 51 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 2qovK1 LYS 51 HD3 -0.00 0.11 0.05 -0.04 1.68 1.79 2qovK1 LYS 51 HE2 -0.00 -0.02 0.05 -0.04 2.99 2.98 2qovK1 LYS 51 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 2qovK1 VAL 52 H 0.00 0.18 -0.12 -0.55 8.24 7.76 2qovK1 VAL 52 HA -0.00 0.08 0.55 -0.75 4.13 4.01 2qovK1 VAL 52 HB -0.00 0.08 -0.07 -0.04 2.12 2.09 2qovK1 VAL 52 HG13 -0.00 0.08 -0.01 -0.04 0.97 0.99 2qovK1 VAL 52 HG23 0.00 -0.07 -0.24 -0.04 0.95 0.60 2qovK1 LYS 53 H -0.00 0.11 0.11 -0.55 8.42 8.08 2qovK1 LYS 53 HA 0.00 0.20 0.82 -0.75 4.32 4.59 2qovK1 LYS 53 HB2 -0.00 -0.05 0.18 -0.04 1.87 1.96 2qovK1 LYS 53 HB3 0.00 0.03 0.05 -0.04 1.79 1.84 2qovK1 LYS 53 HG2 -0.00 -0.10 0.07 -0.04 1.46 1.39 2qovK1 LYS 53 HG3 -0.00 0.24 -0.09 -0.04 1.46 1.57 2qovK1 LYS 53 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2qovK1 LYS 53 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2qovK1 LYS 53 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 2qovK1 LYS 53 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2qovK1 LYS 54 H -0.00 0.12 0.10 -0.55 8.42 8.08 2qovK1 LYS 54 HA -0.00 0.21 0.30 -0.75 4.32 4.07 2qovK1 LYS 54 HB2 -0.00 0.05 0.05 -0.04 1.87 1.93 2qovK1 LYS 54 HB3 -0.00 0.13 -0.09 -0.04 1.79 1.79 2qovK1 LYS 54 HG2 -0.00 -0.05 -0.14 -0.04 1.46 1.24 2qovK1 LYS 54 HG3 -0.00 0.02 -0.03 -0.04 1.46 1.41 2qovK1 LYS 54 HD2 -0.00 -0.21 0.16 -0.04 1.69 1.60 2qovK1 LYS 54 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 2qovK1 LYS 54 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2qovK1 LYS 54 HE3 -0.00 0.10 -0.04 -0.04 2.99 3.00 2qovK1 GLY 55 H -0.00 0.51 0.14 -0.55 8.43 8.53 2qovK1 GLY 55 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 2qovK1 GLY 55 HA3 -0.00 0.03 0.40 -0.51 4.01 3.93 2qovK1 ASP 56 H -0.00 0.42 -0.92 -0.55 8.40 7.36 2qovK1 ASP 56 HA -0.00 -0.05 0.35 -0.75 4.63 4.18 2qovK1 ASP 56 HB2 -0.00 0.17 0.06 -0.04 2.71 2.89 2qovK1 ASP 56 HB3 -0.00 -0.03 -0.06 -0.04 2.70 2.57 2qovK1 VAL 57 H -0.00 0.11 0.25 -0.55 8.24 8.04 2qovK1 VAL 57 HA -0.00 0.29 1.15 -0.75 4.13 4.81 2qovK1 VAL 57 HB -0.00 -0.08 0.14 -0.04 2.12 2.14 2qovK1 VAL 57 HG13 -0.00 0.00 -0.04 -0.04 0.97 0.89 2qovK1 VAL 57 HG23 -0.00 0.02 -0.01 -0.04 0.95 0.91 2qovK1 LEU 58 H -0.00 0.78 0.42 -0.55 8.37 9.02 2qovK1 LEU 58 HA -0.01 -0.01 0.52 -0.75 4.35 4.10 2qovK1 LEU 58 HB2 -0.01 -0.07 0.21 -0.04 1.64 1.74 2qovK1 LEU 58 HB3 -0.01 0.11 -0.20 -0.04 1.64 1.51 2qovK1 LEU 58 HG -0.01 0.11 -0.36 -0.04 1.64 1.33 2qovK1 LEU 58 HD13 -0.01 0.01 -0.20 -0.04 0.93 0.69 2qovK1 LEU 58 HD23 -0.01 0.01 -0.27 -0.04 0.89 0.59 2qovK1 LYS 59 H -0.01 0.14 0.23 -0.55 8.42 8.22 2qovK1 LYS 59 HA -0.01 0.40 1.04 -0.75 4.32 4.99 2qovK1 LYS 59 HB2 -0.01 -0.05 0.00 -0.04 1.87 1.77 2qovK1 LYS 59 HB3 -0.00 -0.04 -0.06 -0.04 1.79 1.65 2qovK1 LYS 59 HG2 -0.00 -0.10 0.09 -0.04 1.46 1.40 2qovK1 LYS 59 HG3 -0.01 0.15 0.07 -0.04 1.46 1.63 2qovK1 LYS 59 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 2qovK1 LYS 59 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2qovK1 LYS 59 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 2qovK1 LYS 59 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 2qovK1 ALA 60 H -0.02 0.11 0.38 -0.55 8.40 8.32 2qovK1 ALA 60 HA -0.08 0.01 0.63 -0.75 4.34 4.15 2qovK1 ALA 60 HB3 -0.04 0.03 -0.37 -0.04 1.41 0.99 2qovK1 VAL 61 H -0.17 0.31 0.16 -0.55 8.24 7.99 2qovK1 VAL 61 HA -0.08 0.43 0.39 -0.75 4.13 4.12 2qovK1 VAL 61 HB -0.25 0.12 -0.25 -0.04 2.12 1.70 2qovK1 VAL 61 HG13 -0.60 -0.05 -0.16 -0.04 0.97 0.12 2qovK1 VAL 61 HG23 -0.45 0.01 0.06 -0.04 0.95 0.52 2qovK1 VAL 62 H -0.02 0.40 0.18 -0.55 8.24 8.24 2qovK1 VAL 62 HA -0.04 0.01 0.40 -0.75 4.13 3.75 2qovK1 VAL 62 HB 0.02 0.00 -0.33 -0.04 2.12 1.77 2qovK1 VAL 62 HG13 -0.00 -0.04 -0.10 -0.04 0.97 0.78 2qovK1 VAL 62 HG23 0.01 0.09 -0.02 -0.04 0.95 0.99 2qovK1 VAL 63 H -0.06 0.36 0.16 -0.55 8.24 8.16 2qovK1 VAL 63 HA -0.04 0.18 0.87 -0.75 4.13 4.39 2qovK1 VAL 63 HB -0.12 -0.08 -0.15 -0.04 2.12 1.74 2qovK1 VAL 63 HG13 -0.15 0.01 -0.18 -0.04 0.97 0.61 2qovK1 VAL 63 HG23 -0.08 0.00 -0.31 -0.04 0.95 0.52 2qovK1 ARG 64 H -0.19 0.21 0.03 -0.55 8.46 7.96 2qovK1 ARG 64 HA -0.65 0.17 0.94 -0.75 4.34 4.04 2qovK1 ARG 64 HB2 -0.36 -0.00 0.09 -0.04 1.90 1.59 2qovK1 ARG 64 HB3 -0.64 0.03 -0.03 -0.04 1.80 1.11 2qovK1 ARG 64 HG2 -1.61 -0.08 -0.08 -0.04 1.67 -0.15 2qovK1 ARG 64 HG3 -1.37 0.06 -0.23 -0.04 1.67 0.09 2qovK1 ARG 64 HD2 -0.31 0.44 -0.09 -0.04 3.22 3.22 2qovK1 ARG 64 HD3 -0.30 -0.12 -0.14 -0.04 3.22 2.63 2qovK1 THR 65 H 0.23 0.26 0.03 -0.55 8.28 8.26 2qovK1 THR 65 HA 0.07 0.09 0.70 -0.75 4.39 4.49 2qovK1 THR 65 HB 0.07 0.07 0.11 -0.04 4.32 4.53 2qovK1 THR 65 HG23 0.15 -0.00 0.06 -0.04 1.22 1.38 2qovK1 LYS 66 H 0.07 0.15 0.19 -0.55 8.42 8.28 2qovK1 LYS 66 HA 0.13 0.62 0.41 -0.75 4.32 4.72 2qovK1 LYS 66 HB2 0.05 -0.11 0.17 -0.04 1.87 1.93 2qovK1 LYS 66 HB3 0.03 -0.01 0.06 -0.04 1.79 1.83 2qovK1 LYS 66 HG2 0.02 0.02 -0.05 -0.04 1.46 1.41 2qovK1 LYS 66 HG3 0.04 0.06 0.11 -0.04 1.46 1.63 2qovK1 LYS 66 HD2 0.04 -0.05 -0.34 -0.04 1.69 1.29 2qovK1 LYS 66 HD3 0.02 -0.10 0.04 -0.04 1.68 1.60 2qovK1 LYS 66 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2qovK1 LYS 66 HE3 0.01 0.06 -0.08 -0.04 2.99 2.95 2qovK1 LYS 67 H 0.05 -0.09 -0.45 -0.55 8.42 7.37 2qovK1 LYS 67 HA 0.00 0.08 0.42 -0.75 4.32 4.07 2qovK1 LYS 67 HB2 -0.00 -0.05 0.06 -0.04 1.87 1.84 2qovK1 LYS 67 HB3 0.02 -0.04 0.10 -0.04 1.79 1.83 2qovK1 LYS 67 HG2 -0.02 0.01 -0.00 -0.04 1.46 1.40 2qovK1 LYS 67 HG3 -0.03 -0.04 -0.03 -0.04 1.46 1.32 2qovK1 LYS 67 HD2 0.01 0.03 -0.13 -0.04 1.69 1.57 2qovK1 LYS 67 HD3 -0.00 0.07 -0.56 -0.04 1.68 1.14 2qovK1 LYS 67 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.87 2qovK1 LYS 67 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.84 2qovK1 GLY 68 H 0.06 -0.06 0.01 -0.55 8.43 7.89 2qovK1 GLY 68 HA2 -0.03 0.11 0.54 -0.51 4.01 4.11 2qovK1 GLY 68 HA3 -0.03 0.20 0.89 -0.51 4.01 4.56 2qovK1 VAL 69 H -0.05 0.66 0.44 -0.55 8.24 8.74 2qovK1 VAL 69 HA 0.02 0.11 0.76 -0.75 4.13 4.26 2qovK1 VAL 69 HB 0.03 -0.01 0.07 -0.04 2.12 2.17 2qovK1 VAL 69 HG13 0.04 0.02 0.07 -0.04 0.97 1.06 2qovK1 VAL 69 HG23 0.08 -0.01 -0.14 -0.04 0.95 0.84 2qovK1 ARG 70 H 0.01 0.21 0.21 -0.55 8.46 8.33 2qovK1 ARG 70 HA -0.01 0.15 0.81 -0.75 4.34 4.54 2qovK1 ARG 70 HB2 -0.01 0.14 0.02 -0.04 1.90 2.02 2qovK1 ARG 70 HB3 -0.01 -0.06 -0.11 -0.04 1.80 1.58 2qovK1 ARG 70 HG2 -0.00 -0.08 -0.15 -0.04 1.67 1.40 2qovK1 ARG 70 HG3 0.00 -0.05 -0.20 -0.04 1.67 1.39 2qovK1 ARG 70 HD2 -0.00 -0.02 -0.14 -0.04 3.22 3.02 2qovK1 ARG 70 HD3 -0.01 0.20 -0.14 -0.04 3.22 3.23 2qovK1 ARG 71 H -0.00 0.43 0.17 -0.55 8.46 8.50 2qovK1 ARG 71 HA 0.01 0.17 0.63 -0.75 4.34 4.38 2qovK1 ARG 71 HB2 0.00 -0.04 -0.09 -0.04 1.90 1.74 2qovK1 ARG 71 HB3 0.00 -0.01 0.05 -0.04 1.80 1.81 2qovK1 ARG 71 HG2 0.01 0.19 -0.17 -0.04 1.67 1.66 2qovK1 ARG 71 HG3 0.01 -0.04 -0.07 -0.04 1.67 1.53 2qovK1 ARG 71 HD2 0.01 -0.02 0.05 -0.04 3.22 3.22 2qovK1 ARG 71 HD3 0.01 -0.03 0.08 -0.04 3.22 3.24 2qovK1 PRO 72 HA 0.00 0.08 0.39 -0.51 4.44 4.40 2qovK1 PRO 72 HB2 0.00 -0.08 0.11 -0.04 2.28 2.27 2qovK1 PRO 72 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 2qovK1 PRO 72 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 2qovK1 PRO 72 HG3 0.00 0.07 0.12 -0.04 2.03 2.18 2qovK1 PRO 72 HD2 0.00 0.11 0.17 -0.04 3.68 3.91 2qovK1 PRO 72 HD3 0.00 0.16 0.22 -0.04 3.65 3.99 2qovK1 ASP 73 H -0.00 0.07 -0.04 -0.55 8.40 7.88 2qovK1 ASP 73 HA -0.00 0.04 0.36 -0.75 4.63 4.27 2qovK1 ASP 73 HB2 -0.00 0.02 0.15 -0.04 2.71 2.84 2qovK1 ASP 73 HB3 -0.00 -0.02 0.13 -0.04 2.70 2.77 2qovK1 GLY 74 H -0.00 0.69 -0.50 -0.55 8.43 8.08 2qovK1 GLY 74 HA2 -0.00 -0.03 0.28 -0.51 4.01 3.75 2qovK1 GLY 74 HA3 -0.00 0.12 0.71 -0.51 4.01 4.32 2qovK1 SER 75 H -0.01 0.02 -0.46 -0.55 8.46 7.46 2qovK1 SER 75 HA -0.02 0.05 0.39 -0.75 4.49 4.16 2qovK1 SER 75 HB2 -0.02 0.05 0.07 -0.04 3.95 4.00 2qovK1 SER 75 HB3 -0.01 0.01 0.06 -0.04 3.93 3.94 2qovK1 VAL 76 H -0.03 0.17 0.24 -0.55 8.24 8.07 2qovK1 VAL 76 HA -0.03 0.22 1.05 -0.75 4.13 4.61 2qovK1 VAL 76 HB -0.04 -0.02 -0.04 -0.04 2.12 1.98 2qovK1 VAL 76 HG13 -0.04 -0.01 -0.25 -0.04 0.97 0.63 2qovK1 VAL 76 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.74 2qovK1 ILE 77 H -0.08 0.68 0.40 -0.55 8.25 8.70 2qovK1 ILE 77 HA -0.15 0.16 0.93 -0.75 4.18 4.37 2qovK1 ILE 77 HB -0.20 -0.03 0.12 -0.04 1.89 1.74 2qovK1 ILE 77 HG12 -0.08 0.04 -0.14 -0.04 1.49 1.28 2qovK1 ILE 77 HG13 -0.06 -0.06 -0.29 -0.04 1.21 0.75 2qovK1 ILE 77 HG23 -0.29 0.00 -0.02 -0.04 0.93 0.58 2qovK1 ILE 77 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 2qovK1 ARG 78 H -0.27 0.23 0.08 -0.55 8.46 7.95 2qovK1 ARG 78 HA -0.38 0.04 0.62 -0.75 4.34 3.88 2qovK1 ARG 78 HB2 -0.05 0.21 -0.30 -0.04 1.90 1.72 2qovK1 ARG 78 HB3 -0.08 0.04 -0.14 -0.04 1.80 1.59 2qovK1 ARG 78 HG2 -0.10 -0.16 -0.22 -0.04 1.67 1.16 2qovK1 ARG 78 HG3 -0.07 -0.03 0.00 -0.04 1.67 1.53 2qovK1 ARG 78 HD2 -0.03 0.17 -0.00 -0.04 3.22 3.32 2qovK1 ARG 78 HD3 -0.04 -0.01 -0.05 -0.04 3.22 3.07 2qovK1 PHE 79 H -0.18 0.20 -0.03 -0.55 8.34 7.77 2qovK1 PHE 79 HA 0.00 0.09 0.63 -0.75 4.62 4.59 2qovK1 PHE 79 HB2 0.01 0.08 -0.16 -0.04 3.15 3.04 2qovK1 PHE 79 HB3 0.01 0.03 -0.03 -0.04 3.06 3.03 2qovK1 PHE 79 HD2 0.01 0.03 -0.14 -0.04 7.28 7.14 2qovK1 PHE 79 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 2qovK1 PHE 79 HZ 0.01 0.04 -0.11 -0.04 7.32 7.22 2qovK1 ASP 80 H 0.09 0.16 0.09 -0.55 8.40 8.20 2qovK1 ASP 80 HA 0.06 0.12 0.49 -0.75 4.63 4.55 2qovK1 ASP 80 HB2 0.03 -0.01 0.19 -0.04 2.71 2.88 2qovK1 ASP 80 HB3 0.03 0.04 0.12 -0.04 2.70 2.85 2qovK1 GLY 81 H 0.10 0.57 -0.26 -0.55 8.43 8.29 2qovK1 GLY 81 HA2 0.03 -0.04 0.42 -0.51 4.01 3.90 2qovK1 GLY 81 HA3 0.03 0.08 0.40 -0.51 4.01 4.01 2qovK1 ASN 82 H 0.02 0.05 0.19 -0.55 8.53 8.24 2qovK1 ASN 82 HA 0.00 0.51 0.68 -0.75 4.76 5.20 2qovK1 ASN 82 HB2 0.00 0.02 0.15 -0.04 2.88 3.01 2qovK1 ASN 82 HB3 0.00 0.04 0.14 -0.04 2.79 2.93 2qovK1 ASN 82 HD21 0.01 0.01 0.08 -0.04 7.03 7.09 2qovK1 ASN 82 HD22 0.01 0.05 0.11 -0.04 7.74 7.87 2qovK1 ALA 83 H -0.04 0.29 0.27 -0.55 8.40 8.37 2qovK1 ALA 83 HA -0.03 0.05 0.27 -0.75 4.34 3.88 2qovK1 ALA 83 HB3 -0.07 0.06 -0.18 -0.04 1.41 1.18 2qovK1 CYS 84 H -0.03 0.45 -0.04 -0.55 8.50 8.34 2qovK1 CYS 84 HA -0.06 0.05 0.53 -0.75 4.58 4.34 2qovK1 CYS 84 HB2 -0.05 0.04 -0.43 -0.04 2.97 2.49 2qovK1 CYS 84 HB3 -0.03 -0.00 -0.35 -0.04 2.97 2.55 2qovK1 VAL 85 H -0.08 0.59 -0.03 -0.55 8.24 8.17 2qovK1 VAL 85 HA -0.05 0.03 0.91 -0.75 4.13 4.27 2qovK1 VAL 85 HB -0.13 0.03 0.07 -0.04 2.12 2.05 2qovK1 VAL 85 HG13 -0.09 -0.01 -0.25 -0.04 0.97 0.58 2qovK1 VAL 85 HG23 -0.08 -0.00 -0.31 -0.04 0.95 0.51 2qovK1 LEU 86 H -0.03 0.16 -0.00 -0.55 8.37 7.95 2qovK1 LEU 86 HA -0.04 0.11 0.46 -0.75 4.35 4.12 2qovK1 LEU 86 HB2 -0.02 0.02 -0.08 -0.04 1.64 1.52 2qovK1 LEU 86 HB3 -0.02 0.03 -0.06 -0.04 1.64 1.56 2qovK1 LEU 86 HG -0.02 -0.12 0.09 -0.04 1.64 1.55 2qovK1 LEU 86 HD13 -0.00 0.08 -0.09 -0.04 0.93 0.88 2qovK1 LEU 86 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 2qovK1 LEU 87 H -0.06 0.25 0.37 -0.55 8.37 8.38 2qovK1 LEU 87 HA -0.05 -0.06 0.83 -0.75 4.35 4.32 2qovK1 LEU 87 HB2 -0.07 0.18 -0.75 -0.04 1.64 0.96 2qovK1 LEU 87 HB3 -0.13 -0.05 -0.18 -0.04 1.64 1.24 2qovK1 LEU 87 HG -0.04 0.27 -0.44 -0.04 1.64 1.39 2qovK1 LEU 87 HD13 -0.10 -0.10 -0.02 -0.04 0.93 0.67 2qovK1 LEU 87 HD23 -0.08 0.02 -0.13 -0.04 0.89 0.66 2qovK1 ASN 88 H -0.02 0.44 0.06 -0.55 8.53 8.46 2qovK1 ASN 88 HA -0.01 -0.06 0.37 -0.75 4.76 4.30 2qovK1 ASN 88 HB2 -0.01 0.04 0.09 -0.04 2.88 2.96 2qovK1 ASN 88 HB3 -0.01 0.37 0.02 -0.04 2.79 3.13 2qovK1 ASN 88 HD21 -0.00 -0.05 -0.09 -0.04 7.03 6.85 2qovK1 ASN 88 HD22 -0.00 0.13 -0.07 -0.04 7.74 7.76 2qovK1 ASN 89 H -0.01 0.11 0.23 -0.55 8.53 8.32 2qovK1 ASN 89 HA -0.00 0.08 0.48 -0.75 4.76 4.57 2qovK1 ASN 89 HB2 -0.00 0.03 0.28 -0.04 2.88 3.15 2qovK1 ASN 89 HB3 -0.00 -0.07 0.31 -0.04 2.79 2.98 2qovK1 ASN 89 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 2qovK1 ASN 89 HD22 -0.00 0.04 0.08 -0.04 7.74 7.82 2qovK1 ASN 90 H 0.00 0.12 0.11 -0.55 8.53 8.21 2qovK1 ASN 90 HA 0.01 0.06 0.32 -0.75 4.76 4.39 2qovK1 ASN 90 HB2 0.00 0.05 0.11 -0.04 2.88 3.00 2qovK1 ASN 90 HB3 0.00 -0.00 0.14 -0.04 2.79 2.89 2qovK1 ASN 90 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 2qovK1 ASN 90 HD22 0.00 0.03 -0.06 -0.04 7.74 7.67 2qovK1 SER 91 H 0.01 0.06 -1.05 -0.55 8.46 6.93 2qovK1 SER 91 HA 0.01 0.14 0.82 -0.75 4.49 4.71 2qovK1 SER 91 HB2 0.00 -0.03 -0.11 -0.04 3.95 3.77 2qovK1 SER 91 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 2qovK1 GLU 92 H 0.01 0.48 0.11 -0.55 8.60 8.66 2qovK1 GLU 92 HA 0.01 0.06 0.32 -0.75 4.29 3.93 2qovK1 GLU 92 HB2 0.06 0.18 0.04 -0.04 2.09 2.33 2qovK1 GLU 92 HB3 0.10 -0.20 0.15 -0.04 1.99 2.00 2qovK1 GLU 92 HG2 0.04 -0.04 -0.49 -0.04 2.34 1.81 2qovK1 GLU 92 HG3 0.07 -0.05 -0.11 -0.04 2.34 2.21 2qovK1 GLN 93 H 0.03 -0.02 0.10 -0.55 8.47 8.03 2qovK1 GLN 93 HA -0.01 -0.02 0.39 -0.75 4.36 3.97 2qovK1 GLN 93 HB2 0.00 0.17 -0.06 -0.04 2.15 2.22 2qovK1 GLN 93 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2qovK1 GLN 93 HG2 0.03 0.19 -0.22 -0.04 2.40 2.36 2qovK1 GLN 93 HG3 0.03 -0.01 -0.02 -0.04 2.39 2.34 2qovK1 GLN 93 HE21 0.21 0.01 0.03 -0.04 6.97 7.18 2qovK1 GLN 93 HE22 0.07 0.00 0.09 -0.04 7.69 7.82 2qovK1 PRO 94 HA -0.07 -0.02 0.33 -0.51 4.44 4.18 2qovK1 PRO 94 HB2 -0.06 0.08 -0.08 -0.04 2.28 2.17 2qovK1 PRO 94 HB3 -0.08 -0.02 0.00 -0.04 2.02 1.88 2qovK1 PRO 94 HG2 -0.03 0.11 0.07 -0.04 2.03 2.14 2qovK1 PRO 94 HG3 -0.04 0.08 -0.05 -0.04 2.03 1.98 2qovK1 PRO 94 HD2 -0.01 0.09 0.18 -0.04 3.68 3.89 2qovK1 PRO 94 HD3 -0.06 0.07 0.14 -0.04 3.65 3.75 2qovK1 ILE 95 H -0.04 0.40 0.35 -0.55 8.25 8.42 2qovK1 ILE 95 HA -0.02 0.11 0.55 -0.75 4.18 4.06 2qovK1 ILE 95 HB -0.02 -0.07 0.06 -0.04 1.89 1.81 2qovK1 ILE 95 HG12 -0.01 -0.01 -0.03 -0.04 1.49 1.40 2qovK1 ILE 95 HG13 -0.01 -0.01 0.09 -0.04 1.21 1.23 2qovK1 ILE 95 HG23 -0.02 0.04 -0.12 -0.04 0.93 0.79 2qovK1 ILE 95 HD13 -0.01 -0.01 0.07 -0.04 0.88 0.89 2qovK1 GLY 96 H -0.04 -0.03 -0.25 -0.55 8.43 7.56 2qovK1 GLY 96 HA2 -0.02 0.17 0.75 -0.51 4.01 4.40 2qovK1 GLY 96 HA3 -0.04 -0.10 0.29 -0.51 4.01 3.65 2qovK1 THR 97 H -0.06 -0.04 0.08 -0.55 8.28 7.71 2qovK1 THR 97 HA -0.06 0.33 0.97 -0.75 4.39 4.88 2qovK1 THR 97 HB -0.05 0.03 0.02 -0.04 4.32 4.29 2qovK1 THR 97 HG23 -0.03 0.03 -0.09 -0.04 1.22 1.09 2qovK1 ARG 98 H -0.10 0.02 0.14 -0.55 8.46 7.97 2qovK1 ARG 98 HA -0.16 0.11 0.52 -0.75 4.34 4.05 2qovK1 ARG 98 HB2 -0.18 -0.08 0.12 -0.04 1.90 1.71 2qovK1 ARG 98 HB3 -0.15 0.11 -0.00 -0.04 1.80 1.71 2qovK1 ARG 98 HG2 -0.04 -0.10 0.11 -0.04 1.67 1.60 2qovK1 ARG 98 HG3 0.01 -0.00 0.04 -0.04 1.67 1.68 2qovK1 ARG 98 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.19 2qovK1 ARG 98 HD3 -0.04 0.07 0.03 -0.04 3.22 3.24 2qovK1 ILE 99 H -0.24 0.15 0.24 -0.55 8.25 7.86 2qovK1 ILE 99 HA -0.51 0.20 0.92 -0.75 4.18 4.03 2qovK1 ILE 99 HB -0.15 -0.04 0.13 -0.04 1.89 1.79 2qovK1 ILE 99 HG12 -0.11 -0.01 -0.05 -0.04 1.49 1.28 2qovK1 ILE 99 HG13 -0.15 -0.01 -0.09 -0.04 1.21 0.91 2qovK1 ILE 99 HG23 -0.10 0.01 -0.21 -0.04 0.93 0.58 2qovK1 ILE 99 HD13 -0.16 -0.02 -0.31 -0.04 0.88 0.36 2qovK1 PHE 100 H -0.28 0.93 0.35 -0.55 8.34 8.78 2qovK1 PHE 100 HA -0.02 0.10 0.87 -0.75 4.62 4.81 2qovK1 PHE 100 HB2 -0.03 0.04 -0.02 -0.04 3.15 3.10 2qovK1 PHE 100 HB3 -0.02 -0.10 0.06 -0.04 3.06 2.96 2qovK1 PHE 100 HD2 -0.02 -0.02 -0.32 -0.04 7.28 6.88 2qovK1 PHE 100 HE2 -0.02 0.12 -0.38 -0.04 7.38 7.07 2qovK1 PHE 100 HZ -0.01 -0.14 -0.16 -0.04 7.32 6.96 2qovK1 GLY 101 H 0.13 0.01 0.09 -0.55 8.43 8.11 2qovK1 GLY 101 HA2 0.04 -0.03 0.37 -0.51 4.01 3.87 2qovK1 GLY 101 HA3 0.01 0.09 0.35 -0.51 4.01 3.95 2qovK1 PRO 102 HA 0.03 -0.07 0.43 -0.51 4.44 4.31 2qovK1 PRO 102 HB2 0.15 0.07 0.01 -0.04 2.28 2.47 2qovK1 PRO 102 HB3 0.08 0.01 0.01 -0.04 2.02 2.08 2qovK1 PRO 102 HG2 0.10 0.06 -0.03 -0.04 2.03 2.12 2qovK1 PRO 102 HG3 0.18 0.01 0.02 -0.04 2.03 2.20 2qovK1 PRO 102 HD2 0.00 0.09 0.17 -0.04 3.68 3.91 2qovK1 PRO 102 HD3 0.05 0.09 0.12 -0.04 3.65 3.87 2qovK1 VAL 103 H 0.05 -0.05 -0.05 -0.55 8.24 7.64 2qovK1 VAL 103 HA -0.04 0.24 0.77 -0.75 4.13 4.34 2qovK1 VAL 103 HB 0.02 -0.23 0.17 -0.04 2.12 2.04 2qovK1 VAL 103 HG13 -0.02 0.03 -0.19 -0.04 0.97 0.74 2qovK1 VAL 103 HG23 0.03 0.09 -0.13 -0.04 0.95 0.90 2qovK1 THR 104 H 0.06 0.22 0.14 -0.55 8.28 8.15 2qovK1 THR 104 HA 0.11 0.14 0.72 -0.75 4.39 4.61 2qovK1 THR 104 HB 0.10 -0.29 -0.00 -0.04 4.32 4.09 2qovK1 THR 104 HG23 0.20 0.03 0.04 -0.04 1.22 1.45 2qovK1 ARG 105 H 0.06 0.17 0.11 -0.55 8.46 8.25 2qovK1 ARG 105 HA 0.04 0.14 0.34 -0.75 4.34 4.10 2qovK1 ARG 105 HB2 0.02 0.03 0.11 -0.04 1.90 2.02 2qovK1 ARG 105 HB3 0.03 0.02 0.11 -0.04 1.80 1.91 2qovK1 ARG 105 HG2 0.03 0.01 -0.17 -0.04 1.67 1.50 2qovK1 ARG 105 HG3 0.02 0.02 -0.03 -0.04 1.67 1.64 2qovK1 ARG 105 HD2 0.03 0.03 0.04 -0.04 3.22 3.28 2qovK1 ARG 105 HD3 0.05 -0.13 0.16 -0.04 3.22 3.26 2qovK1 GLU 106 H 0.06 -0.01 -0.80 -0.55 8.60 7.30 2qovK1 GLU 106 HA 0.04 0.10 0.46 -0.75 4.29 4.13 2qovK1 GLU 106 HB2 0.07 0.02 0.02 -0.04 2.09 2.16 2qovK1 GLU 106 HB3 0.06 0.03 -0.07 -0.04 1.99 1.97 2qovK1 GLU 106 HG2 0.06 0.00 -0.01 -0.04 2.34 2.34 2qovK1 GLU 106 HG3 0.04 0.03 -0.00 -0.04 2.34 2.37 2qovK1 LEU 107 H 0.08 0.32 -0.01 -0.55 8.37 8.21 2qovK1 LEU 107 HA 0.14 0.05 0.41 -0.75 4.35 4.19 2qovK1 LEU 107 HB2 0.08 0.07 0.04 -0.04 1.64 1.80 2qovK1 LEU 107 HB3 0.18 -0.04 0.15 -0.04 1.64 1.89 2qovK1 LEU 107 HG 0.12 0.03 0.07 -0.04 1.64 1.82 2qovK1 LEU 107 HD13 0.07 -0.07 0.15 -0.04 0.93 1.04 2qovK1 LEU 107 HD23 0.02 0.02 0.05 -0.04 0.89 0.94 2qovK1 ARG 108 H 0.04 0.26 -1.11 -0.55 8.46 7.09 2qovK1 ARG 108 HA 0.03 0.06 0.30 -0.75 4.34 3.97 2qovK1 ARG 108 HB2 0.02 -0.04 0.07 -0.04 1.90 1.91 2qovK1 ARG 108 HB3 0.02 0.22 0.06 -0.04 1.80 2.07 2qovK1 ARG 108 HG2 0.01 0.07 -0.03 -0.04 1.67 1.68 2qovK1 ARG 108 HG3 0.00 -0.07 -0.43 -0.04 1.67 1.13 2qovK1 ARG 108 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2qovK1 ARG 108 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 2qovK1 SER 109 H -0.00 0.11 -0.72 -0.55 8.46 7.30 2qovK1 SER 109 HA -0.05 0.04 0.38 -0.75 4.49 4.11 2qovK1 SER 109 HB2 -0.17 0.01 0.10 -0.04 3.95 3.85 2qovK1 SER 109 HB3 -0.11 0.14 0.13 -0.04 3.93 4.05 2qovK1 GLU 110 H -0.05 0.14 0.19 -0.55 8.60 8.33 2qovK1 GLU 110 HA -0.02 0.14 0.36 -0.75 4.29 4.02 2qovK1 GLU 110 HB2 -0.04 -0.05 0.17 -0.04 2.09 2.13 2qovK1 GLU 110 HB3 -0.03 0.02 0.18 -0.04 1.99 2.13 2qovK1 GLU 110 HG2 -0.01 -0.00 0.09 -0.04 2.34 2.37 2qovK1 GLU 110 HG3 -0.01 0.05 0.10 -0.04 2.34 2.43 2qovK1 LYS 111 H -0.13 0.03 -1.20 -0.55 8.42 6.56 2qovK1 LYS 111 HA -0.04 0.25 0.94 -0.75 4.32 4.72 2qovK1 LYS 111 HB2 -0.42 0.02 0.00 -0.04 1.87 1.44 2qovK1 LYS 111 HB3 -0.14 0.05 0.02 -0.04 1.79 1.68 2qovK1 LYS 111 HG2 -0.36 -0.08 -0.03 -0.04 1.46 0.94 2qovK1 LYS 111 HG3 -0.44 0.05 0.00 -0.04 1.46 1.02 2qovK1 LYS 111 HD2 -0.13 0.07 -0.10 -0.04 1.69 1.50 2qovK1 LYS 111 HD3 -0.11 -0.09 -0.47 -0.04 1.68 0.97 2qovK1 LYS 111 HE2 -0.13 -0.15 0.02 -0.04 2.99 2.68 2qovK1 LYS 111 HE3 -0.15 0.06 -0.00 -0.04 2.99 2.85 2qovK1 PHE 112 H -0.20 0.11 0.14 -0.55 8.34 7.83 2qovK1 PHE 112 HA -0.01 0.09 0.56 -0.75 4.62 4.51 2qovK1 PHE 112 HB2 -0.00 0.18 0.17 -0.04 3.15 3.46 2qovK1 PHE 112 HB3 -0.01 -0.03 0.17 -0.04 3.06 3.16 2qovK1 PHE 112 HD2 -0.00 0.04 -0.03 -0.04 7.28 7.25 2qovK1 PHE 112 HE2 0.00 0.10 0.04 -0.04 7.38 7.48 2qovK1 PHE 112 HZ 0.00 -0.04 0.02 -0.04 7.32 7.25 2qovK1 MET 113 H 0.06 0.28 -0.37 -0.55 8.47 7.90 2qovK1 MET 113 HA 0.05 0.04 0.25 -0.75 4.52 4.11 2qovK1 MET 113 HB2 0.03 0.00 -0.12 -0.04 2.15 2.02 2qovK1 MET 113 HB3 0.02 -0.01 -0.12 -0.04 2.03 1.88 2qovK1 MET 113 HG2 0.01 0.23 -0.25 -0.04 2.63 2.58 2qovK1 MET 113 HG3 0.00 -0.15 -0.07 -0.04 2.56 2.30 2qovK1 MET 113 HE3 0.01 -0.02 -0.00 -0.04 2.10 2.05 2qovK1 LYS 114 H 0.06 0.15 -0.46 -0.55 8.42 7.61 2qovK1 LYS 114 HA 0.01 0.01 0.30 -0.75 4.32 3.88 2qovK1 LYS 114 HB2 0.02 -0.01 0.08 -0.04 1.87 1.92 2qovK1 LYS 114 HB3 0.04 -0.01 0.06 -0.04 1.79 1.85 2qovK1 LYS 114 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 2qovK1 LYS 114 HG3 -0.01 0.05 -0.39 -0.04 1.46 1.06 2qovK1 LYS 114 HD2 -0.01 -0.00 0.06 -0.04 1.69 1.70 2qovK1 LYS 114 HD3 0.00 -0.03 0.03 -0.04 1.68 1.63 2qovK1 LYS 114 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 2qovK1 LYS 114 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.89 2qovK1 ILE 115 H 0.04 0.74 -0.20 -0.55 8.25 8.29 2qovK1 ILE 115 HA -0.03 0.14 0.61 -0.75 4.18 4.15 2qovK1 ILE 115 HB -0.05 -0.06 0.07 -0.04 1.89 1.81 2qovK1 ILE 115 HG12 -0.04 0.02 -0.36 -0.04 1.49 1.07 2qovK1 ILE 115 HG13 -0.07 0.00 -0.04 -0.04 1.21 1.06 2qovK1 ILE 115 HG23 0.02 0.13 0.08 -0.04 0.93 1.12 2qovK1 ILE 115 HD13 -0.09 -0.01 -0.09 -0.04 0.88 0.65 2qovK1 ILE 116 H 0.03 0.17 -0.02 -0.55 8.25 7.88 2qovK1 ILE 116 HA 0.01 0.01 0.30 -0.75 4.18 3.74 2qovK1 ILE 116 HB 0.03 -0.01 -0.03 -0.04 1.89 1.83 2qovK1 ILE 116 HG12 0.04 0.06 0.01 -0.04 1.49 1.56 2qovK1 ILE 116 HG13 0.02 0.13 -0.34 -0.04 1.21 0.98 2qovK1 ILE 116 HG23 0.05 -0.03 -0.16 -0.04 0.93 0.75 2qovK1 ILE 116 HD13 0.02 -0.04 -0.13 -0.04 0.88 0.69 2qovK1 SER 117 H 0.01 0.35 -0.66 -0.55 8.46 7.61 2qovK1 SER 117 HA 0.00 0.01 0.31 -0.75 4.49 4.06 2qovK1 SER 117 HB2 -0.00 -0.08 0.12 -0.04 3.95 3.94 2qovK1 SER 117 HB3 0.01 -0.09 -0.03 -0.04 3.93 3.78 2qovK1 LEU 118 H -0.01 0.30 -0.93 -0.55 8.37 7.18 2qovK1 LEU 118 HA -0.02 0.10 0.99 -0.75 4.35 4.66 2qovK1 LEU 118 HB2 -0.05 0.19 0.08 -0.04 1.64 1.83 2qovK1 LEU 118 HB3 -0.06 -0.10 0.05 -0.04 1.64 1.49 2qovK1 LEU 118 HG -0.05 -0.07 0.04 -0.04 1.64 1.53 2qovK1 LEU 118 HD13 -0.03 -0.03 -0.13 -0.04 0.93 0.69 2qovK1 LEU 118 HD23 -0.10 -0.05 0.16 -0.04 0.89 0.85 2qovK1 ALA 119 H -0.02 0.04 0.11 -0.55 8.40 7.99 2qovK1 ALA 119 HA -0.00 -0.02 0.30 -0.75 4.34 3.86 2qovK1 ALA 119 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.44 2qovK1 PRO 120 HA 0.02 -0.11 0.11 -0.51 4.44 3.96 2qovK1 PRO 120 HB2 0.00 0.09 0.02 -0.04 2.28 2.35 2qovK1 PRO 120 HB3 0.01 -0.08 0.04 -0.04 2.02 1.94 2qovK1 PRO 120 HG2 -0.04 0.01 -0.21 -0.04 2.03 1.75 2qovK1 PRO 120 HG3 -0.01 0.05 -0.30 -0.04 2.03 1.73 2qovK1 PRO 120 HD2 -0.03 -0.03 -1.21 -0.04 3.68 2.37 2qovK1 PRO 120 HD3 -0.02 0.08 -0.05 -0.04 3.65 3.62 2qovK1 GLU 121 H 0.03 -0.01 0.05 -0.55 8.60 8.12 2qovK1 GLU 121 HA 0.03 0.27 0.66 -0.75 4.29 4.49 2qovK1 GLU 121 HB2 0.07 -0.06 0.10 -0.04 2.09 2.16 2qovK1 GLU 121 HB3 0.05 -0.16 0.20 -0.04 1.99 2.04 2qovK1 GLU 121 HG2 0.03 0.19 0.06 -0.04 2.34 2.57 2qovK1 GLU 121 HG3 0.04 -0.05 -0.44 -0.04 2.34 1.85 2qovK1 VAL 122 H 0.05 0.13 0.02 -0.55 8.24 7.89 2qovK1 VAL 122 HA 0.03 0.09 0.09 -0.75 4.13 3.59 2qovK1 VAL 122 HB 0.08 0.12 -0.17 -0.04 2.12 2.11 2qovK1 VAL 122 HG13 0.04 -0.01 0.03 -0.04 0.97 0.99 2qovK1 VAL 122 HG23 0.06 0.01 0.05 -0.04 0.95 1.03