============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 11 1.000 3.184 -7.625 -5.557 -99.200 -91.000 TYR 13 0.840 -8.127 -6.702 -3.616 -99.200 -91.000 TRP 15 1.040 1.453 -11.952 -1.644 -99.200 -91.000 TRP6 15 1.020 1.226 -11.528 0.666 -99.200 -91.000 TYR 25 0.840 -4.642 -0.425 0.691 -99.200 -91.000 PHE 38 1.000 -5.460 15.305 1.568 -99.200 -91.000 PHE 47 1.000 2.184 -10.641 6.646 -99.200 -91.000 TYR 49 0.840 5.645 -1.872 8.038 -99.200 -91.000 PHE 69 1.000 1.925 -5.595 4.488 -99.200 -91.000 TYR 72 0.840 6.724 -6.807 7.836 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whqA10 GLY -3 HA2 -0.00 -0.07 0.14 -0.51 4.01 3.56 1whqA10 GLY -3 HA3 -0.00 -0.08 0.20 -0.51 4.01 3.62 1whqA10 SER -2 H -0.01 0.01 0.05 -0.55 8.46 7.97 1whqA10 SER -2 HA -0.02 0.04 0.33 -0.75 4.49 4.08 1whqA10 SER -2 HB2 -0.02 0.02 0.04 -0.04 3.95 3.95 1whqA10 SER -2 HB3 -0.04 -0.14 0.05 -0.04 3.93 3.77 1whqA10 SER -1 H -0.03 0.01 0.15 -0.55 8.46 8.04 1whqA10 SER -1 HA -0.02 0.24 0.74 -0.75 4.49 4.69 1whqA10 SER -1 HB2 -0.03 0.00 0.12 -0.04 3.95 4.00 1whqA10 SER -1 HB3 -0.03 -0.03 0.18 -0.04 3.93 4.01 1whqA10 GLY 0 H -0.04 0.03 0.12 -0.55 8.43 8.00 1whqA10 GLY 0 HA2 -0.03 0.02 0.28 -0.51 4.01 3.77 1whqA10 GLY 0 HA3 -0.02 0.22 0.69 -0.51 4.01 4.39 1whqA10 SER 1 H -0.02 0.29 0.18 -0.55 8.46 8.36 1whqA10 SER 1 HA -0.04 0.12 0.59 -0.75 4.49 4.40 1whqA10 SER 1 HB2 -0.10 0.06 -0.29 -0.04 3.95 3.58 1whqA10 SER 1 HB3 -0.09 -0.02 -0.08 -0.04 3.93 3.70 1whqA10 SER 2 H -0.02 0.27 0.21 -0.55 8.46 8.37 1whqA10 SER 2 HA 0.03 0.14 0.66 -0.75 4.49 4.56 1whqA10 SER 2 HB2 0.02 0.01 0.12 -0.04 3.95 4.06 1whqA10 SER 2 HB3 0.01 0.09 -0.24 -0.04 3.93 3.75 1whqA10 GLY 3 H 0.05 0.25 0.18 -0.55 8.43 8.37 1whqA10 GLY 3 HA2 0.03 0.14 0.33 -0.51 4.01 4.00 1whqA10 GLY 3 HA3 0.02 0.19 1.01 -0.51 4.01 4.73 1whqA10 ILE 4 H 0.03 0.22 0.18 -0.55 8.25 8.12 1whqA10 ILE 4 HA 0.04 0.17 0.46 -0.75 4.18 4.09 1whqA10 ILE 4 HB -0.01 0.09 0.11 -0.04 1.89 2.04 1whqA10 ILE 4 HG12 0.01 0.02 -0.07 -0.04 1.49 1.41 1whqA10 ILE 4 HG13 0.07 -0.03 -0.34 -0.04 1.21 0.87 1whqA10 ILE 4 HG23 0.04 0.02 0.04 -0.04 0.93 0.99 1whqA10 ILE 4 HD13 -0.16 0.01 0.06 -0.04 0.88 0.75 1whqA10 LYS 5 H 0.05 0.08 -0.25 -0.55 8.42 7.76 1whqA10 LYS 5 HA 0.14 0.12 0.35 -0.75 4.32 4.18 1whqA10 LYS 5 HB2 -0.02 0.02 0.02 -0.04 1.87 1.85 1whqA10 LYS 5 HB3 -0.05 -0.02 -0.08 -0.04 1.79 1.60 1whqA10 LYS 5 HG2 -0.15 0.02 -0.03 -0.04 1.46 1.26 1whqA10 LYS 5 HG3 -0.32 0.05 -0.07 -0.04 1.46 1.07 1whqA10 LYS 5 HD2 -0.19 -0.02 -0.30 -0.04 1.69 1.14 1whqA10 LYS 5 HD3 -0.07 -0.05 -0.19 -0.04 1.68 1.33 1whqA10 LYS 5 HE2 -1.61 0.02 -0.09 -0.04 2.99 1.26 1whqA10 LYS 5 HE3 -0.53 0.01 -0.09 -0.04 2.99 2.34 1whqA10 ASN 6 H 0.07 0.08 -0.40 -0.55 8.53 7.73 1whqA10 ASN 6 HA 0.14 0.05 0.25 -0.75 4.76 4.45 1whqA10 ASN 6 HB2 0.05 -0.03 -0.15 -0.04 2.88 2.71 1whqA10 ASN 6 HB3 0.11 0.08 0.00 -0.04 2.79 2.94 1whqA10 ASN 6 HD21 0.08 -0.06 0.02 -0.04 7.03 7.04 1whqA10 ASN 6 HD22 0.08 0.03 0.00 -0.04 7.74 7.82 1whqA10 PHE 7 H 0.27 0.20 -0.66 -0.55 8.34 7.59 1whqA10 PHE 7 HA 0.12 0.05 0.38 -0.75 4.62 4.41 1whqA10 PHE 7 HB2 0.06 0.01 0.10 -0.04 3.15 3.28 1whqA10 PHE 7 HB3 0.06 0.23 0.17 -0.04 3.06 3.48 1whqA10 PHE 7 HD2 0.04 0.04 -0.16 -0.04 7.28 7.15 1whqA10 PHE 7 HE2 -0.12 0.01 -0.23 -0.04 7.38 7.00 1whqA10 PHE 7 HZ -0.11 -0.03 -0.16 -0.04 7.32 6.98 1whqA10 LEU 8 H 0.40 0.43 -0.03 -0.55 8.37 8.62 1whqA10 LEU 8 HA 0.28 0.03 0.38 -0.75 4.35 4.29 1whqA10 LEU 8 HB2 0.29 0.07 0.12 -0.04 1.64 2.08 1whqA10 LEU 8 HB3 0.29 0.03 0.10 -0.04 1.64 2.02 1whqA10 LEU 8 HG 0.14 -0.02 -0.12 -0.04 1.64 1.60 1whqA10 LEU 8 HD13 0.14 -0.00 -0.02 -0.04 0.93 1.01 1whqA10 LEU 8 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 1whqA10 TYR 9 H 0.30 0.51 -0.31 -0.55 8.29 8.24 1whqA10 TYR 9 HA 0.13 0.07 0.43 -0.75 4.56 4.44 1whqA10 TYR 9 HB2 0.06 -0.02 -0.01 -0.04 3.06 3.05 1whqA10 TYR 9 HB3 0.06 0.00 0.12 -0.04 2.98 3.11 1whqA10 TYR 9 HD2 0.05 0.01 -0.03 -0.04 7.15 7.14 1whqA10 TYR 9 HE2 0.02 0.01 -0.02 -0.04 6.85 6.81 1whqA10 ALA 10 H 0.19 0.72 0.07 -0.55 8.40 8.83 1whqA10 ALA 10 HA -0.14 -0.00 0.39 -0.75 4.34 3.83 1whqA10 ALA 10 HB3 0.02 0.07 0.10 -0.04 1.41 1.56 1whqA10 TRP 11 H 0.08 0.54 -0.31 -0.55 7.97 7.73 1whqA10 TRP 11 HA -0.17 0.01 0.40 -0.75 4.62 4.11 1whqA10 TRP 11 HB2 -0.53 0.02 0.07 -0.04 3.23 2.75 1whqA10 TRP 11 HB3 -0.14 0.05 0.12 -0.04 3.23 3.22 1whqA10 TRP 11 HD1 -0.14 -0.03 -0.01 -0.04 7.22 7.00 1whqA10 TRP 11 HE1 0.04 0.08 -0.03 -0.04 10.20 10.25 1whqA10 TRP 11 HE3 0.09 0.09 -0.09 -0.04 7.59 7.64 1whqA10 TRP 11 HZ2 0.17 0.07 -0.10 -0.04 7.44 7.53 1whqA10 TRP 11 HZ3 0.39 -0.01 -0.08 -0.04 7.13 7.39 1whqA10 TRP 11 HH2 0.57 0.00 -0.08 -0.04 7.19 7.65 1whqA10 CYS 12 H 0.29 0.53 -0.12 -0.55 8.50 8.66 1whqA10 CYS 12 HA -0.32 0.01 0.36 -0.75 4.58 3.88 1whqA10 CYS 12 HB2 0.13 0.18 0.19 -0.04 2.97 3.43 1whqA10 CYS 12 HB3 0.03 -0.07 -0.21 -0.04 2.97 2.68 1whqA10 GLY 13 H -0.22 0.54 -0.31 -0.55 8.43 7.90 1whqA10 GLY 13 HA2 -0.22 0.10 0.50 -0.51 4.01 3.88 1whqA10 GLY 13 HA3 -0.29 0.02 0.33 -0.51 4.01 3.56 1whqA10 LYS 14 H -0.24 0.51 -0.14 -0.55 8.42 7.99 1whqA10 LYS 14 HA -0.15 0.00 0.45 -0.75 4.32 3.87 1whqA10 LYS 14 HB2 -0.30 0.20 0.18 -0.04 1.87 1.91 1whqA10 LYS 14 HB3 -0.19 -0.06 0.07 -0.04 1.79 1.58 1whqA10 LYS 14 HG2 -0.10 -0.07 0.07 -0.04 1.46 1.33 1whqA10 LYS 14 HG3 -0.12 0.04 0.09 -0.04 1.46 1.43 1whqA10 LYS 14 HD2 -0.09 0.05 -0.04 -0.04 1.69 1.57 1whqA10 LYS 14 HD3 -0.10 -0.02 0.02 -0.04 1.68 1.54 1whqA10 LYS 14 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 1whqA10 LYS 14 HE3 -0.05 -0.02 0.00 -0.04 2.99 2.89 1whqA10 ARG 15 H -0.35 0.28 -0.61 -0.55 8.46 7.23 1whqA10 ARG 15 HA -0.21 0.13 0.76 -0.75 4.34 4.26 1whqA10 ARG 15 HB2 -0.37 0.02 0.04 -0.04 1.90 1.55 1whqA10 ARG 15 HB3 -0.30 -0.05 0.11 -0.04 1.80 1.52 1whqA10 ARG 15 HG2 -0.60 -0.07 -0.17 -0.04 1.67 0.80 1whqA10 ARG 15 HG3 -1.09 0.20 0.03 -0.04 1.67 0.76 1whqA10 ARG 15 HD2 -1.33 -0.02 -0.06 -0.04 3.22 1.77 1whqA10 ARG 15 HD3 -0.89 -0.04 -0.04 -0.04 3.22 2.21 1whqA10 LYS 16 H -0.16 0.39 -0.49 -0.55 8.42 7.61 1whqA10 LYS 16 HA -0.10 0.03 0.34 -0.75 4.32 3.85 1whqA10 LYS 16 HB2 -0.08 0.16 -0.07 -0.04 1.87 1.83 1whqA10 LYS 16 HB3 -0.06 -0.09 0.20 -0.04 1.79 1.80 1whqA10 LYS 16 HG2 -0.06 -0.03 0.03 -0.04 1.46 1.35 1whqA10 LYS 16 HG3 -0.09 0.06 -0.14 -0.04 1.46 1.25 1whqA10 LYS 16 HD2 -0.06 0.01 -0.07 -0.04 1.69 1.53 1whqA10 LYS 16 HD3 -0.05 -0.04 -0.00 -0.04 1.68 1.55 1whqA10 LYS 16 HE2 -0.04 -0.05 -0.00 -0.04 2.99 2.86 1whqA10 LYS 16 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.90 1whqA10 MET 17 H -0.13 0.47 0.05 -0.55 8.47 8.31 1whqA10 MET 17 HA -0.04 0.11 0.86 -0.75 4.52 4.70 1whqA10 MET 17 HB2 -0.08 0.14 0.01 -0.04 2.15 2.17 1whqA10 MET 17 HB3 0.03 -0.15 -0.04 -0.04 2.03 1.83 1whqA10 MET 17 HG2 -0.03 -0.05 0.00 -0.04 2.63 2.51 1whqA10 MET 17 HG3 -0.09 0.25 -0.33 -0.04 2.56 2.35 1whqA10 MET 17 HE3 -0.03 -0.01 -0.04 -0.04 2.10 1.99 1whqA10 THR 18 H 0.01 0.13 0.06 -0.55 8.28 7.93 1whqA10 THR 18 HA 0.06 0.21 0.83 -0.75 4.39 4.73 1whqA10 THR 18 HB 0.04 -0.05 0.10 -0.04 4.32 4.37 1whqA10 THR 18 HG23 0.13 0.00 -0.05 -0.04 1.22 1.26 1whqA10 PRO 19 HA -0.03 0.29 0.63 -0.51 4.44 4.82 1whqA10 PRO 19 HB2 -0.04 -0.04 -0.11 -0.04 2.28 2.05 1whqA10 PRO 19 HB3 -0.07 0.03 0.01 -0.04 2.02 1.96 1whqA10 PRO 19 HG2 0.45 -0.03 0.01 -0.04 2.03 2.42 1whqA10 PRO 19 HG3 0.28 0.06 -0.09 -0.04 2.03 2.23 1whqA10 PRO 19 HD2 0.23 0.11 0.19 -0.04 3.68 4.16 1whqA10 PRO 19 HD3 0.11 0.15 -0.03 -0.04 3.65 3.84 1whqA10 ALA 20 H -0.12 0.43 0.33 -0.55 8.40 8.50 1whqA10 ALA 20 HA 0.10 0.17 0.98 -0.75 4.34 4.83 1whqA10 ALA 20 HB3 -0.01 0.01 0.04 -0.04 1.41 1.42 1whqA10 TYR 21 H 0.26 0.19 0.16 -0.55 8.29 8.35 1whqA10 TYR 21 HA -0.03 0.35 1.06 -0.75 4.56 5.19 1whqA10 TYR 21 HB2 -0.03 -0.02 0.10 -0.04 3.06 3.07 1whqA10 TYR 21 HB3 -0.02 0.01 -0.02 -0.04 2.98 2.91 1whqA10 TYR 21 HD2 -0.01 0.04 -0.14 -0.04 7.15 6.99 1whqA10 TYR 21 HE2 0.02 -0.00 -0.12 -0.04 6.85 6.71 1whqA10 GLU 22 H 0.03 0.55 0.38 -0.55 8.60 9.01 1whqA10 GLU 22 HA 0.03 0.15 0.92 -0.75 4.29 4.63 1whqA10 GLU 22 HB2 0.01 0.03 -0.15 -0.04 2.09 1.94 1whqA10 GLU 22 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.97 1whqA10 GLU 22 HG2 0.01 -0.02 -0.24 -0.04 2.34 2.05 1whqA10 GLU 22 HG3 0.01 -0.04 0.11 -0.04 2.34 2.39 1whqA10 ILE 23 H 0.02 0.19 0.20 -0.55 8.25 8.11 1whqA10 ILE 23 HA 0.04 0.40 1.17 -0.75 4.18 5.03 1whqA10 ILE 23 HB -0.03 -0.06 0.07 -0.04 1.89 1.83 1whqA10 ILE 23 HG12 0.01 0.10 -0.08 -0.04 1.49 1.48 1whqA10 ILE 23 HG13 0.02 -0.11 -0.39 -0.04 1.21 0.68 1whqA10 ILE 23 HG23 -0.02 0.00 -0.02 -0.04 0.93 0.85 1whqA10 ILE 23 HD13 -0.07 -0.02 -0.09 -0.04 0.88 0.66 1whqA10 ARG 24 H 0.08 0.68 0.33 -0.55 8.46 9.01 1whqA10 ARG 24 HA 0.07 0.18 0.92 -0.75 4.34 4.75 1whqA10 ARG 24 HB2 0.05 -0.05 -0.04 -0.04 1.90 1.82 1whqA10 ARG 24 HB3 0.05 0.04 -0.02 -0.04 1.80 1.82 1whqA10 ARG 24 HG2 0.03 0.02 -0.04 -0.04 1.67 1.64 1whqA10 ARG 24 HG3 0.03 0.03 -0.57 -0.04 1.67 1.13 1whqA10 ARG 24 HD2 0.01 0.01 -0.17 -0.04 3.22 3.03 1whqA10 ARG 24 HD3 0.02 -0.03 -0.17 -0.04 3.22 3.00 1whqA10 ALA 25 H 0.09 0.17 0.16 -0.55 8.40 8.28 1whqA10 ALA 25 HA 0.17 0.27 1.05 -0.75 4.34 5.07 1whqA10 ALA 25 HB3 0.12 0.01 0.11 -0.04 1.41 1.60 1whqA10 VAL 26 H -0.06 0.53 0.23 -0.55 8.24 8.40 1whqA10 VAL 26 HA -0.02 0.21 0.90 -0.75 4.13 4.46 1whqA10 VAL 26 HB -0.01 -0.06 0.08 -0.04 2.12 2.09 1whqA10 VAL 26 HG13 0.02 0.00 -0.38 -0.04 0.97 0.57 1whqA10 VAL 26 HG23 -0.02 -0.00 -0.27 -0.04 0.95 0.61 1whqA10 GLY 27 H -0.03 0.08 0.15 -0.55 8.43 8.08 1whqA10 GLY 27 HA2 -0.04 -0.03 0.35 -0.51 4.01 3.78 1whqA10 GLY 27 HA3 -0.07 0.33 0.85 -0.51 4.01 4.61 1whqA10 ASN 28 H -0.05 0.25 0.17 -0.55 8.53 8.36 1whqA10 ASN 28 HA -0.03 0.24 0.81 -0.75 4.76 5.03 1whqA10 ASN 28 HB2 -0.03 -0.08 0.08 -0.04 2.88 2.81 1whqA10 ASN 28 HB3 -0.02 -0.08 0.15 -0.04 2.79 2.80 1whqA10 ASN 28 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.98 1whqA10 ASN 28 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.72 1whqA10 LYS 29 H -0.02 0.15 0.11 -0.55 8.42 8.10 1whqA10 LYS 29 HA -0.03 0.14 0.31 -0.75 4.32 3.98 1whqA10 LYS 29 HB2 -0.01 0.06 0.03 -0.04 1.87 1.90 1whqA10 LYS 29 HB3 -0.01 0.03 0.11 -0.04 1.79 1.87 1whqA10 LYS 29 HG2 -0.01 -0.10 0.12 -0.04 1.46 1.43 1whqA10 LYS 29 HG3 -0.01 0.05 -0.08 -0.04 1.46 1.38 1whqA10 LYS 29 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.66 1whqA10 LYS 29 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 1whqA10 LYS 29 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 1whqA10 LYS 29 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1whqA10 ASN 30 H -0.02 -0.01 -0.20 -0.55 8.53 7.75 1whqA10 ASN 30 HA -0.02 0.12 0.45 -0.75 4.76 4.56 1whqA10 ASN 30 HB2 -0.02 0.05 -0.04 -0.04 2.88 2.84 1whqA10 ASN 30 HB3 -0.01 0.02 0.07 -0.04 2.79 2.82 1whqA10 ASN 30 HD21 -0.01 0.04 0.04 -0.04 7.03 7.05 1whqA10 ASN 30 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 1whqA10 ARG 31 H -0.03 -0.07 -0.34 -0.55 8.46 7.46 1whqA10 ARG 31 HA -0.04 0.22 0.90 -0.75 4.34 4.66 1whqA10 ARG 31 HB2 -0.04 0.06 0.05 -0.04 1.90 1.92 1whqA10 ARG 31 HB3 -0.03 0.01 -0.03 -0.04 1.80 1.71 1whqA10 ARG 31 HG2 -0.03 -0.13 0.11 -0.04 1.67 1.58 1whqA10 ARG 31 HG3 -0.04 -0.10 0.22 -0.04 1.67 1.70 1whqA10 ARG 31 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.18 1whqA10 ARG 31 HD3 -0.02 0.07 0.02 -0.04 3.22 3.25 1whqA10 GLN 32 H -0.08 0.18 -0.10 -0.55 8.47 7.92 1whqA10 GLN 32 HA -0.17 0.14 0.50 -0.75 4.36 4.08 1whqA10 GLN 32 HB2 -0.11 0.05 0.07 -0.04 2.15 2.12 1whqA10 GLN 32 HB3 -0.19 -0.04 0.07 -0.04 2.02 1.82 1whqA10 GLN 32 HG2 -0.64 0.02 -0.09 -0.04 2.40 1.65 1whqA10 GLN 32 HG3 -0.26 0.03 0.02 -0.04 2.39 2.14 1whqA10 GLN 32 HE21 -0.06 0.02 -0.05 -0.04 6.97 6.84 1whqA10 GLN 32 HE22 0.02 -0.05 -0.02 -0.04 7.69 7.60 1whqA10 LYS 33 H -0.28 0.52 0.40 -0.55 8.42 8.49 1whqA10 LYS 33 HA -0.21 0.17 0.90 -0.75 4.32 4.42 1whqA10 LYS 33 HB2 -0.10 0.08 -0.18 -0.04 1.87 1.63 1whqA10 LYS 33 HB3 -0.07 -0.09 -0.17 -0.04 1.79 1.42 1whqA10 LYS 33 HG2 -0.06 -0.04 -0.12 -0.04 1.46 1.20 1whqA10 LYS 33 HG3 -0.07 0.06 -0.34 -0.04 1.46 1.07 1whqA10 LYS 33 HD2 -0.03 -0.04 -0.15 -0.04 1.69 1.43 1whqA10 LYS 33 HD3 -0.02 -0.04 -0.17 -0.04 1.68 1.40 1whqA10 LYS 33 HE2 -0.03 0.01 -0.15 -0.04 2.99 2.78 1whqA10 LYS 33 HE3 -0.01 -0.01 -0.16 -0.04 2.99 2.77 1whqA10 PHE 34 H 0.00 0.36 0.03 -0.55 8.34 8.18 1whqA10 PHE 34 HA 0.01 0.24 1.12 -0.75 4.62 5.23 1whqA10 PHE 34 HB2 0.01 0.11 -0.21 -0.04 3.15 3.01 1whqA10 PHE 34 HB3 0.01 -0.03 -0.06 -0.04 3.06 2.94 1whqA10 PHE 34 HD2 0.00 0.01 -0.00 -0.04 7.28 7.26 1whqA10 PHE 34 HE2 0.00 -0.05 -0.02 -0.04 7.38 7.27 1whqA10 PHE 34 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.22 1whqA10 MET 35 H 0.15 0.59 0.32 -0.55 8.47 8.98 1whqA10 MET 35 HA 0.07 0.22 0.98 -0.75 4.52 5.04 1whqA10 MET 35 HB2 0.06 -0.03 0.06 -0.04 2.15 2.19 1whqA10 MET 35 HB3 0.04 0.04 -0.00 -0.04 2.03 2.06 1whqA10 MET 35 HG2 0.03 0.02 -0.02 -0.04 2.63 2.62 1whqA10 MET 35 HG3 0.03 -0.05 -0.12 -0.04 2.56 2.37 1whqA10 MET 35 HE3 0.02 0.02 -0.07 -0.04 2.10 2.02 1whqA10 CYS 36 H 0.04 0.46 0.42 -0.55 8.50 8.87 1whqA10 CYS 36 HA 0.04 0.33 1.02 -0.75 4.58 5.22 1whqA10 CYS 36 HB2 0.06 -0.07 -0.36 -0.04 2.97 2.56 1whqA10 CYS 36 HB3 0.06 0.15 0.05 -0.04 2.97 3.19 1whqA10 GLU 37 H 0.00 0.53 0.39 -0.55 8.60 8.97 1whqA10 GLU 37 HA -0.06 0.34 1.05 -0.75 4.29 4.87 1whqA10 GLU 37 HB2 -0.08 0.09 -0.01 -0.04 2.09 2.05 1whqA10 GLU 37 HB3 -0.03 -0.05 -0.14 -0.04 1.99 1.72 1whqA10 GLU 37 HG2 -0.02 -0.03 -0.01 -0.04 2.34 2.25 1whqA10 GLU 37 HG3 -0.06 0.01 -0.16 -0.04 2.34 2.09 1whqA10 VAL 38 H -0.17 0.74 0.20 -0.55 8.24 8.46 1whqA10 VAL 38 HA -0.41 0.44 1.09 -0.75 4.13 4.50 1whqA10 VAL 38 HB -0.90 -0.05 -0.16 -0.04 2.12 0.97 1whqA10 VAL 38 HG13 -0.19 0.02 -0.14 -0.04 0.97 0.62 1whqA10 VAL 38 HG23 -0.71 -0.02 -0.22 -0.04 0.95 -0.05 1whqA10 ARG 39 H -0.26 0.41 0.31 -0.55 8.46 8.37 1whqA10 ARG 39 HA -0.12 0.24 1.00 -0.75 4.34 4.71 1whqA10 ARG 39 HB2 -0.07 -0.04 0.08 -0.04 1.90 1.83 1whqA10 ARG 39 HB3 -0.03 0.06 0.01 -0.04 1.80 1.80 1whqA10 ARG 39 HG2 -0.07 0.08 -0.13 -0.04 1.67 1.51 1whqA10 ARG 39 HG3 -0.09 -0.04 -0.27 -0.04 1.67 1.23 1whqA10 ARG 39 HD2 -0.03 -0.02 -0.09 -0.04 3.22 3.04 1whqA10 ARG 39 HD3 -0.03 -0.02 -0.07 -0.04 3.22 3.06 1whqA10 VAL 40 H 0.05 0.36 0.13 -0.55 8.24 8.23 1whqA10 VAL 40 HA 0.01 0.09 0.78 -0.75 4.13 4.25 1whqA10 VAL 40 HB 0.36 0.00 -0.00 -0.04 2.12 2.44 1whqA10 VAL 40 HG13 0.39 0.07 -0.08 -0.04 0.97 1.30 1whqA10 VAL 40 HG23 -0.63 0.05 -0.27 -0.04 0.95 0.05 1whqA10 GLU 41 H 0.07 0.10 0.09 -0.55 8.60 8.31 1whqA10 GLU 41 HA 0.04 0.07 0.44 -0.75 4.29 4.08 1whqA10 GLU 41 HB2 0.01 -0.00 0.15 -0.04 2.09 2.22 1whqA10 GLU 41 HB3 -0.00 0.07 0.07 -0.04 1.99 2.08 1whqA10 GLU 41 HG2 -0.02 0.06 0.03 -0.04 2.34 2.37 1whqA10 GLU 41 HG3 -0.02 -0.09 0.10 -0.04 2.34 2.29 1whqA10 GLY 42 H -0.02 0.12 0.14 -0.55 8.43 8.13 1whqA10 GLY 42 HA2 -0.11 -0.02 0.40 -0.51 4.01 3.77 1whqA10 GLY 42 HA3 -0.30 0.16 0.59 -0.51 4.01 3.94 1whqA10 PHE 43 H 0.09 0.37 -0.82 -0.55 8.34 7.42 1whqA10 PHE 43 HA 0.20 0.11 0.81 -0.75 4.62 4.98 1whqA10 PHE 43 HB2 0.40 0.11 -0.01 -0.04 3.15 3.61 1whqA10 PHE 43 HB3 0.31 -0.14 0.06 -0.04 3.06 3.25 1whqA10 PHE 43 HD2 0.44 -0.02 -0.06 -0.04 7.28 7.59 1whqA10 PHE 43 HE2 0.45 0.01 -0.05 -0.04 7.38 7.74 1whqA10 PHE 43 HZ 0.54 0.01 -0.05 -0.04 7.32 7.78 1whqA10 ASN 44 H 0.29 0.04 0.18 -0.55 8.53 8.50 1whqA10 ASN 44 HA 0.11 0.20 0.80 -0.75 4.76 5.12 1whqA10 ASN 44 HB2 0.07 -0.01 -0.01 -0.04 2.88 2.90 1whqA10 ASN 44 HB3 0.09 0.03 0.02 -0.04 2.79 2.90 1whqA10 ASN 44 HD21 0.11 0.04 0.02 -0.04 7.03 7.16 1whqA10 ASN 44 HD22 0.16 0.02 0.05 -0.04 7.74 7.93 1whqA10 TYR 45 H -0.01 -0.06 0.12 -0.55 8.29 7.79 1whqA10 TYR 45 HA -0.16 0.06 0.40 -0.75 4.56 4.10 1whqA10 TYR 45 HB2 -0.77 0.01 0.10 -0.04 3.06 2.37 1whqA10 TYR 45 HB3 -1.40 -0.00 0.06 -0.04 2.98 1.59 1whqA10 TYR 45 HD2 -0.55 0.02 -0.02 -0.04 7.15 6.56 1whqA10 TYR 45 HE2 -0.09 0.03 -0.16 -0.04 6.85 6.59 1whqA10 ALA 46 H -0.60 0.12 0.09 -0.55 8.40 7.47 1whqA10 ALA 46 HA -0.21 0.24 0.99 -0.75 4.34 4.60 1whqA10 ALA 46 HB3 -0.14 0.02 -0.02 -0.04 1.41 1.23 1whqA10 GLY 47 H -0.15 0.19 0.11 -0.55 8.43 8.03 1whqA10 GLY 47 HA2 -0.25 -0.03 0.41 -0.51 4.01 3.62 1whqA10 GLY 47 HA3 -0.04 0.04 0.40 -0.51 4.01 3.90 1whqA10 MET 48 H 0.00 0.11 0.31 -0.55 8.47 8.35 1whqA10 MET 48 HA -0.03 0.31 1.21 -0.75 4.52 5.26 1whqA10 MET 48 HB2 0.00 -0.02 0.13 -0.04 2.15 2.23 1whqA10 MET 48 HB3 -0.03 0.10 0.05 -0.04 2.03 2.12 1whqA10 MET 48 HG2 0.04 -0.02 -0.15 -0.04 2.63 2.46 1whqA10 MET 48 HG3 0.03 -0.02 -0.04 -0.04 2.56 2.50 1whqA10 MET 48 HE3 0.08 -0.00 0.01 -0.04 2.10 2.15 1whqA10 GLY 49 H 0.02 0.64 0.39 -0.55 8.43 8.93 1whqA10 GLY 49 HA2 0.03 0.08 0.71 -0.51 4.01 4.32 1whqA10 GLY 49 HA3 0.04 -0.00 0.28 -0.51 4.01 3.81 1whqA10 ASN 50 H 0.03 0.22 0.18 -0.55 8.53 8.41 1whqA10 ASN 50 HA 0.05 0.25 1.10 -0.75 4.76 5.40 1whqA10 ASN 50 HB2 0.02 0.00 -0.06 -0.04 2.88 2.81 1whqA10 ASN 50 HB3 0.02 -0.01 -0.03 -0.04 2.79 2.73 1whqA10 ASN 50 HD21 0.02 0.01 -0.08 -0.04 7.03 6.93 1whqA10 ASN 50 HD22 0.02 0.05 0.03 -0.04 7.74 7.80 1whqA10 SER 51 H 0.06 0.51 0.22 -0.55 8.46 8.70 1whqA10 SER 51 HA 0.03 0.11 0.57 -0.75 4.49 4.44 1whqA10 SER 51 HB2 0.06 -0.06 -0.07 -0.04 3.95 3.84 1whqA10 SER 51 HB3 0.05 -0.15 0.06 -0.04 3.93 3.85 1whqA10 THR 52 H 0.02 0.23 0.18 -0.55 8.28 8.16 1whqA10 THR 52 HA -0.05 0.13 0.52 -0.75 4.39 4.24 1whqA10 THR 52 HB 0.02 -0.10 0.11 -0.04 4.32 4.31 1whqA10 THR 52 HG23 -0.03 0.06 0.07 -0.04 1.22 1.28 1whqA10 ASN 53 H 0.08 -0.03 -0.27 -0.55 8.53 7.76 1whqA10 ASN 53 HA 0.31 0.25 0.81 -0.75 4.76 5.37 1whqA10 ASN 53 HB2 0.08 -0.11 0.11 -0.04 2.88 2.92 1whqA10 ASN 53 HB3 0.08 0.11 0.03 -0.04 2.79 2.97 1whqA10 ASN 53 HD21 0.04 0.09 0.01 -0.04 7.03 7.13 1whqA10 ASN 53 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 1whqA10 LYS 54 H 0.07 0.16 0.14 -0.55 8.42 8.23 1whqA10 LYS 54 HA 0.04 0.23 0.47 -0.75 4.32 4.31 1whqA10 LYS 54 HB2 -0.15 -0.04 0.06 -0.04 1.87 1.71 1whqA10 LYS 54 HB3 -0.16 0.05 -0.02 -0.04 1.79 1.62 1whqA10 LYS 54 HG2 -0.81 0.08 -0.04 -0.04 1.46 0.65 1whqA10 LYS 54 HG3 -0.68 -0.03 0.05 -0.04 1.46 0.75 1whqA10 LYS 54 HD2 -0.90 0.04 -0.01 -0.04 1.69 0.78 1whqA10 LYS 54 HD3 -0.32 -0.03 0.01 -0.04 1.68 1.29 1whqA10 LYS 54 HE2 -0.27 -0.01 -0.05 -0.04 2.99 2.62 1whqA10 LYS 54 HE3 -0.46 0.03 -0.05 -0.04 2.99 2.48 1whqA10 LYS 55 H 0.00 0.07 -0.03 -0.55 8.42 7.91 1whqA10 LYS 55 HA -0.02 0.10 0.31 -0.75 4.32 3.96 1whqA10 LYS 55 HB2 0.01 -0.10 0.09 -0.04 1.87 1.83 1whqA10 LYS 55 HB3 0.00 0.08 -0.02 -0.04 1.79 1.81 1whqA10 LYS 55 HG2 -0.01 0.06 0.04 -0.04 1.46 1.51 1whqA10 LYS 55 HG3 -0.01 -0.05 0.09 -0.04 1.46 1.44 1whqA10 LYS 55 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1whqA10 LYS 55 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 1whqA10 LYS 55 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 1whqA10 LYS 55 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1whqA10 ASP 56 H 0.03 0.08 -0.22 -0.55 8.40 7.74 1whqA10 ASP 56 HA 0.02 0.07 0.40 -0.75 4.63 4.37 1whqA10 ASP 56 HB2 0.03 -0.04 0.06 -0.04 2.71 2.72 1whqA10 ASP 56 HB3 0.03 0.10 -0.07 -0.04 2.70 2.72 1whqA10 ALA 57 H 0.05 0.25 -0.25 -0.55 8.40 7.91 1whqA10 ALA 57 HA 0.05 -0.05 0.04 -0.75 4.34 3.63 1whqA10 ALA 57 HB3 0.09 0.07 0.08 -0.04 1.41 1.60 1whqA10 GLN 58 H 0.03 0.53 -0.74 -0.55 8.47 7.75 1whqA10 GLN 58 HA 0.08 0.03 0.46 -0.75 4.36 4.18 1whqA10 GLN 58 HB2 0.00 0.26 0.12 -0.04 2.15 2.49 1whqA10 GLN 58 HB3 0.00 -0.11 -0.04 -0.04 2.02 1.82 1whqA10 GLN 58 HG2 0.03 -0.04 -0.07 -0.04 2.40 2.27 1whqA10 GLN 58 HG3 -0.00 0.12 -0.08 -0.04 2.39 2.38 1whqA10 GLN 58 HE21 -0.04 0.08 -0.26 -0.04 6.97 6.71 1whqA10 GLN 58 HE22 -0.06 -0.04 -0.10 -0.04 7.69 7.46 1whqA10 SER 59 H 0.03 0.45 0.09 -0.55 8.46 8.48 1whqA10 SER 59 HA 0.05 -0.07 0.44 -0.75 4.49 4.15 1whqA10 SER 59 HB2 0.02 -0.11 0.11 -0.04 3.95 3.93 1whqA10 SER 59 HB3 0.02 0.06 0.19 -0.04 3.93 4.15 1whqA10 ASN 60 H 0.04 0.66 -0.20 -0.55 8.53 8.49 1whqA10 ASN 60 HA 0.04 0.02 0.35 -0.75 4.76 4.42 1whqA10 ASN 60 HB2 0.04 0.10 0.01 -0.04 2.88 2.99 1whqA10 ASN 60 HB3 0.04 0.04 0.07 -0.04 2.79 2.90 1whqA10 ASN 60 HD21 0.03 -0.07 0.02 -0.04 7.03 6.96 1whqA10 ASN 60 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 1whqA10 ALA 61 H 0.06 0.34 -0.47 -0.55 8.40 7.79 1whqA10 ALA 61 HA 0.03 0.04 -0.10 -0.75 4.34 3.56 1whqA10 ALA 61 HB3 0.04 0.07 -0.19 -0.04 1.41 1.30 1whqA10 ALA 62 H 0.17 0.45 -0.12 -0.55 8.40 8.36 1whqA10 ALA 62 HA 0.16 0.01 0.25 -0.75 4.34 4.01 1whqA10 ALA 62 HB3 0.23 0.01 -0.03 -0.04 1.41 1.58 1whqA10 ARG 63 H 0.08 0.51 -0.44 -0.55 8.46 8.05 1whqA10 ARG 63 HA 0.03 -0.01 0.40 -0.75 4.34 4.00 1whqA10 ARG 63 HB2 0.02 -0.05 0.08 -0.04 1.90 1.91 1whqA10 ARG 63 HB3 0.03 0.10 0.16 -0.04 1.80 2.05 1whqA10 ARG 63 HG2 0.00 0.00 -0.04 -0.04 1.67 1.59 1whqA10 ARG 63 HG3 -0.00 -0.04 -0.25 -0.04 1.67 1.34 1whqA10 ARG 63 HD2 -0.06 -0.04 0.02 -0.04 3.22 3.10 1whqA10 ARG 63 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1whqA10 ASP 64 H 0.07 0.77 0.03 -0.55 8.40 8.72 1whqA10 ASP 64 HA 0.08 -0.03 0.39 -0.75 4.63 4.31 1whqA10 ASP 64 HB2 0.08 0.20 0.30 -0.04 2.71 3.25 1whqA10 ASP 64 HB3 0.17 -0.15 0.12 -0.04 2.70 2.79 1whqA10 PHE 65 H 0.19 0.46 -0.11 -0.55 8.34 8.33 1whqA10 PHE 65 HA 0.16 -0.05 0.32 -0.75 4.62 4.29 1whqA10 PHE 65 HB2 -0.09 -0.00 0.10 -0.04 3.15 3.11 1whqA10 PHE 65 HB3 -0.01 0.15 0.02 -0.04 3.06 3.18 1whqA10 PHE 65 HD2 -0.19 -0.11 -0.12 -0.04 7.28 6.81 1whqA10 PHE 65 HE2 -0.14 0.14 -0.07 -0.04 7.38 7.27 1whqA10 PHE 65 HZ -0.04 0.04 -0.08 -0.04 7.32 7.20 1whqA10 VAL 66 H 0.15 0.47 -0.34 -0.55 8.24 7.97 1whqA10 VAL 66 HA -0.04 -0.05 0.40 -0.75 4.13 3.69 1whqA10 VAL 66 HB -0.05 0.13 0.18 -0.04 2.12 2.33 1whqA10 VAL 66 HG13 -0.23 -0.04 -0.03 -0.04 0.97 0.63 1whqA10 VAL 66 HG23 0.02 0.03 0.17 -0.04 0.95 1.13 1whqA10 ASN 67 H -0.00 0.59 -0.01 -0.55 8.53 8.56 1whqA10 ASN 67 HA -0.08 -0.03 0.41 -0.75 4.76 4.31 1whqA10 ASN 67 HB2 -0.04 -0.06 0.13 -0.04 2.88 2.87 1whqA10 ASN 67 HB3 -0.01 0.03 0.16 -0.04 2.79 2.93 1whqA10 ASN 67 HD21 0.05 -0.06 0.15 -0.04 7.03 7.13 1whqA10 ASN 67 HD22 0.07 -0.12 -0.04 -0.04 7.74 7.61 1whqA10 TYR 68 H -0.03 0.53 -0.56 -0.55 8.29 7.68 1whqA10 TYR 68 HA -0.25 0.07 0.70 -0.75 4.56 4.33 1whqA10 TYR 68 HB2 -0.33 -0.05 0.02 -0.04 3.06 2.66 1whqA10 TYR 68 HB3 -0.44 0.24 0.15 -0.04 2.98 2.89 1whqA10 TYR 68 HD2 -0.71 0.05 -0.07 -0.04 7.15 6.39 1whqA10 TYR 68 HE2 -0.17 0.02 0.01 -0.04 6.85 6.67 1whqA10 LEU 69 H -0.27 0.49 0.06 -0.55 8.37 8.10 1whqA10 LEU 69 HA -0.50 0.07 0.49 -0.75 4.35 3.67 1whqA10 LEU 69 HB2 -0.30 0.15 0.19 -0.04 1.64 1.65 1whqA10 LEU 69 HB3 -0.43 -0.08 -0.04 -0.04 1.64 1.05 1whqA10 LEU 69 HG -0.50 0.06 -0.09 -0.04 1.64 1.07 1whqA10 LEU 69 HD13 -0.80 -0.00 -0.09 -0.04 0.93 -0.00 1whqA10 LEU 69 HD23 -0.61 -0.01 -0.06 -0.04 0.89 0.18 1whqA10 VAL 70 H -0.20 0.45 -0.14 -0.55 8.24 7.80 1whqA10 VAL 70 HA -0.11 0.23 0.68 -0.75 4.13 4.17 1whqA10 VAL 70 HB -0.11 0.08 0.08 -0.04 2.12 2.13 1whqA10 VAL 70 HG13 -0.07 -0.03 0.05 -0.04 0.97 0.88 1whqA10 VAL 70 HG23 -0.10 -0.05 -0.07 -0.04 0.95 0.68 1whqA10 ARG 71 H -0.21 0.24 -0.25 -0.55 8.46 7.68 1whqA10 ARG 71 HA -0.12 0.06 0.46 -0.75 4.34 3.99 1whqA10 ARG 71 HB2 -0.13 -0.04 0.13 -0.04 1.90 1.81 1whqA10 ARG 71 HB3 -0.17 0.21 0.25 -0.04 1.80 2.05 1whqA10 ARG 71 HG2 -0.28 -0.06 0.11 -0.04 1.67 1.40 1whqA10 ARG 71 HG3 -0.51 0.15 0.08 -0.04 1.67 1.34 1whqA10 ARG 71 HD2 -0.29 -0.02 -0.12 -0.04 3.22 2.75 1whqA10 ARG 71 HD3 -0.18 0.01 -0.49 -0.04 3.22 2.52 1whqA10 ILE 72 H -0.34 0.26 -0.39 -0.55 8.25 7.23 1whqA10 ILE 72 HA -0.15 0.12 0.57 -0.75 4.18 3.97 1whqA10 ILE 72 HB -0.08 -0.01 0.12 -0.04 1.89 1.88 1whqA10 ILE 72 HG12 -0.46 0.16 0.19 -0.04 1.49 1.34 1whqA10 ILE 72 HG13 -0.12 -0.08 -0.14 -0.04 1.21 0.83 1whqA10 ILE 72 HG23 -0.57 -0.03 0.02 -0.04 0.93 0.31 1whqA10 ILE 72 HD13 -0.20 -0.02 -0.00 -0.04 0.88 0.62 1whqA10 ASN 73 H -0.11 0.24 -0.81 -0.55 8.53 7.30 1whqA10 ASN 73 HA -0.03 0.05 0.27 -0.75 4.76 4.30 1whqA10 ASN 73 HB2 -0.00 0.18 0.14 -0.04 2.88 3.17 1whqA10 ASN 73 HB3 -0.00 -0.08 0.14 -0.04 2.79 2.81 1whqA10 ASN 73 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.92 1whqA10 ASN 73 HD22 -0.02 -0.06 0.01 -0.04 7.74 7.63 1whqA10 GLU 74 H -0.05 0.38 -0.06 -0.55 8.60 8.33 1whqA10 GLU 74 HA 0.15 0.17 0.76 -0.75 4.29 4.61 1whqA10 GLU 74 HB2 0.01 0.07 0.11 -0.04 2.09 2.24 1whqA10 GLU 74 HB3 0.40 -0.05 -0.01 -0.04 1.99 2.29 1whqA10 GLU 74 HG2 0.12 0.08 -0.19 -0.04 2.34 2.31 1whqA10 GLU 74 HG3 0.43 -0.05 -0.03 -0.04 2.34 2.65 1whqA10 VAL 75 H -0.04 0.31 0.03 -0.55 8.24 7.99 1whqA10 VAL 75 HA 0.12 0.18 0.78 -0.75 4.13 4.45 1whqA10 VAL 75 HB -0.18 -0.07 -0.20 -0.04 2.12 1.63 1whqA10 VAL 75 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 1whqA10 VAL 75 HG23 -0.57 0.01 -0.29 -0.04 0.95 0.05 1whqA10 LYS 76 H 0.09 0.20 0.06 -0.55 8.42 8.21 1whqA10 LYS 76 HA 0.01 0.14 0.63 -0.75 4.32 4.35 1whqA10 LYS 76 HB2 0.07 0.00 0.12 -0.04 1.87 2.02 1whqA10 LYS 76 HB3 0.03 -0.03 0.05 -0.04 1.79 1.80 1whqA10 LYS 76 HG2 0.04 0.06 -0.10 -0.04 1.46 1.43 1whqA10 LYS 76 HG3 0.07 0.05 0.01 -0.04 1.46 1.56 1whqA10 LYS 76 HD2 0.04 0.06 -0.03 -0.04 1.69 1.72 1whqA10 LYS 76 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.67 1whqA10 LYS 76 HE2 0.02 -0.06 -0.00 -0.04 2.99 2.91 1whqA10 LYS 76 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 1whqA10 SER 77 H -0.02 0.26 0.21 -0.55 8.46 8.37 1whqA10 SER 77 HA -0.07 0.08 0.34 -0.75 4.49 4.08 1whqA10 SER 77 HB2 -0.03 -0.01 0.13 -0.04 3.95 4.00 1whqA10 SER 77 HB3 -0.05 0.06 0.00 -0.04 3.93 3.91 1whqA10 GLU 78 H 0.01 -0.01 -0.57 -0.55 8.60 7.48 1whqA10 GLU 78 HA 0.00 0.11 0.33 -0.75 4.29 3.97 1whqA10 GLU 78 HB2 0.03 -0.02 -0.04 -0.04 2.09 2.01 1whqA10 GLU 78 HB3 0.02 0.04 0.03 -0.04 1.99 2.05 1whqA10 GLU 78 HG2 0.00 0.03 -0.01 -0.04 2.34 2.33 1whqA10 GLU 78 HG3 0.01 -0.07 0.00 -0.04 2.34 2.23 1whqA10 GLU 79 H 0.05 0.48 -0.47 -0.55 8.60 8.11 1whqA10 GLU 79 HA 0.12 0.12 0.65 -0.75 4.29 4.42 1whqA10 GLU 79 HB2 0.34 0.04 -0.00 -0.04 2.09 2.43 1whqA10 GLU 79 HB3 0.33 -0.03 0.03 -0.04 1.99 2.27 1whqA10 GLU 79 HG2 0.10 -0.13 -0.07 -0.04 2.34 2.21 1whqA10 GLU 79 HG3 0.16 -0.06 0.04 -0.04 2.34 2.43 1whqA10 VAL 80 H -0.07 0.07 -0.16 -0.55 8.24 7.54 1whqA10 VAL 80 HA -0.78 0.02 0.43 -0.75 4.13 3.04 1whqA10 VAL 80 HB -0.19 0.09 0.11 -0.04 2.12 2.09 1whqA10 VAL 80 HG13 -0.29 0.03 -0.08 -0.04 0.97 0.58 1whqA10 VAL 80 HG23 -0.43 -0.02 -0.05 -0.04 0.95 0.40 1whqA10 PRO 81 HA -0.04 0.05 0.42 -0.51 4.44 4.36 1whqA10 PRO 81 HB2 -0.03 0.07 -0.02 -0.04 2.28 2.27 1whqA10 PRO 81 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 1whqA10 PRO 81 HG2 -0.11 -0.02 0.05 -0.04 2.03 1.91 1whqA10 PRO 81 HG3 -0.03 -0.02 -0.01 -0.04 2.03 1.92 1whqA10 PRO 81 HD2 -0.51 0.02 0.21 -0.04 3.68 3.37 1whqA10 PRO 81 HD3 -0.24 0.22 0.23 -0.04 3.65 3.82 1whqA10 ALA 82 H -0.03 0.07 0.14 -0.55 8.40 8.03 1whqA10 ALA 82 HA -0.04 0.11 0.39 -0.75 4.34 4.05 1whqA10 ALA 82 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 1whqA10 VAL 83 H -0.02 0.16 0.10 -0.55 8.24 7.93 1whqA10 VAL 83 HA -0.02 0.09 0.81 -0.75 4.13 4.26 1whqA10 VAL 83 HB -0.02 0.03 0.03 -0.04 2.12 2.13 1whqA10 VAL 83 HG13 -0.02 0.01 0.10 -0.04 0.97 1.02 1whqA10 VAL 83 HG23 -0.01 0.01 -0.22 -0.04 0.95 0.70 1whqA10 GLY 84 H -0.01 0.12 0.14 -0.55 8.43 8.14 1whqA10 GLY 84 HA2 -0.00 0.22 0.85 -0.51 4.01 4.57 1whqA10 GLY 84 HA3 -0.00 0.01 0.25 -0.51 4.01 3.75 1whqA10 ILE 85 H -0.00 -0.01 0.12 -0.55 8.25 7.81 1whqA10 ILE 85 HA 0.00 0.20 0.91 -0.75 4.18 4.54 1whqA10 ILE 85 HB 0.00 0.03 -0.07 -0.04 1.89 1.82 1whqA10 ILE 85 HG12 0.00 -0.03 0.08 -0.04 1.49 1.50 1whqA10 ILE 85 HG13 0.00 -0.01 0.19 -0.04 1.21 1.35 1whqA10 ILE 85 HG23 0.00 0.03 -0.05 -0.04 0.93 0.87 1whqA10 ILE 85 HD13 0.00 -0.00 0.00 -0.04 0.88 0.84 1whqA10 VAL 86 H 0.00 0.24 0.14 -0.55 8.24 8.07 1whqA10 VAL 86 HA 0.00 0.16 0.86 -0.75 4.13 4.40 1whqA10 VAL 86 HB 0.00 0.10 0.02 -0.04 2.12 2.21 1whqA10 VAL 86 HG13 -0.00 -0.02 -0.38 -0.04 0.97 0.53 1whqA10 VAL 86 HG23 0.00 0.00 -0.07 -0.04 0.95 0.85 1whqA10 PRO 87 HA 0.01 0.01 0.44 -0.51 4.44 4.40 1whqA10 PRO 87 HB2 0.01 0.20 0.06 -0.04 2.28 2.51 1whqA10 PRO 87 HB3 0.02 -0.14 0.12 -0.04 2.02 1.98 1whqA10 PRO 87 HG2 0.01 0.12 0.04 -0.04 2.03 2.16 1whqA10 PRO 87 HG3 0.02 -0.01 0.07 -0.04 2.03 2.06 1whqA10 PRO 87 HD2 0.01 0.12 0.20 -0.04 3.68 3.97 1whqA10 PRO 87 HD3 0.01 0.08 0.15 -0.04 3.65 3.85 1whqA10 PRO 88 HA 0.00 0.11 0.44 -0.51 4.44 4.48 1whqA10 PRO 88 HB2 0.00 -0.05 0.05 -0.04 2.28 2.24 1whqA10 PRO 88 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 1whqA10 PRO 88 HG2 0.01 0.09 0.05 -0.04 2.03 2.14 1whqA10 PRO 88 HG3 0.01 0.00 0.09 -0.04 2.03 2.09 1whqA10 PRO 88 HD2 0.01 0.02 0.23 -0.04 3.68 3.91 1whqA10 PRO 88 HD3 0.01 0.12 0.21 -0.04 3.65 3.95 1whqA10 PRO 89 HA 0.00 0.14 0.40 -0.51 4.44 4.47 1whqA10 PRO 89 HB2 0.00 0.00 -0.05 -0.04 2.28 2.19 1whqA10 PRO 89 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 1whqA10 PRO 89 HG2 0.00 -0.07 0.13 -0.04 2.03 2.05 1whqA10 PRO 89 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 1whqA10 PRO 89 HD2 0.00 0.05 0.24 -0.04 3.68 3.94 1whqA10 PRO 89 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 1whqA10 SER 90 H 0.00 0.04 -0.04 -0.55 8.46 7.92 1whqA10 SER 90 HA -0.00 -0.06 0.31 -0.75 4.49 3.98 1whqA10 SER 90 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 1whqA10 SER 90 HB3 -0.00 0.02 -0.00 -0.04 3.93 3.90 1whqA10 GLY 91 H -0.00 0.01 0.12 -0.55 8.43 8.00 1whqA10 GLY 91 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 1whqA10 GLY 91 HA3 -0.00 0.20 0.95 -0.51 4.01 4.64 1whqA10 PRO 92 HA -0.00 0.11 0.43 -0.51 4.44 4.47 1whqA10 PRO 92 HB2 -0.00 0.02 0.12 -0.04 2.28 2.37 1whqA10 PRO 92 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 1whqA10 PRO 92 HG2 -0.01 0.03 0.14 -0.04 2.03 2.15 1whqA10 PRO 92 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 1whqA10 PRO 92 HD2 -0.01 0.11 0.17 -0.04 3.68 3.91 1whqA10 PRO 92 HD3 -0.01 0.00 0.20 -0.04 3.65 3.81 1whqA10 SER 93 H -0.00 0.38 0.30 -0.55 8.46 8.58 1whqA10 SER 93 HA -0.00 0.09 0.85 -0.75 4.49 4.67 1whqA10 SER 93 HB2 0.00 0.11 0.08 -0.04 3.95 4.10 1whqA10 SER 93 HB3 0.00 0.07 -0.08 -0.04 3.93 3.88 1whqA10 SER 94 H -0.00 0.10 0.11 -0.55 8.46 8.12 1whqA10 SER 94 HA -0.00 -0.03 0.34 -0.75 4.49 4.04 1whqA10 SER 94 HB2 -0.00 0.00 0.14 -0.04 3.95 4.05 1whqA10 SER 94 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 1whqA10 GLY 95 H 0.00 0.06 0.12 -0.55 8.43 8.06 1whqA10 GLY 95 HA2 0.00 0.22 0.67 -0.51 4.01 4.40 1whqA10 GLY 95 HA3 0.00 0.09 0.18 -0.51 4.01 3.78