============================================================================= 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 3.266 -7.570 -5.659 -99.200 -91.000 TYR 13 0.840 -7.909 -5.909 -3.777 -99.200 -91.000 TRP 15 1.040 1.455 -11.846 -1.863 -99.200 -91.000 TRP6 15 1.020 1.008 -11.873 0.453 -99.200 -91.000 TYR 25 0.840 -4.845 -0.051 0.964 -99.200 -91.000 PHE 38 1.000 -5.282 14.662 1.883 -99.200 -91.000 PHE 47 1.000 1.972 -10.568 6.950 -99.200 -91.000 TYR 49 0.840 6.041 -1.920 8.430 -99.200 -91.000 PHE 69 1.000 2.058 -5.339 4.644 -99.200 -91.000 TYR 72 0.840 6.560 -7.209 7.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whqA19 GLY -3 HA2 -0.00 -0.03 0.18 -0.51 4.01 3.66 1whqA19 GLY -3 HA3 -0.00 -0.03 0.12 -0.51 4.01 3.59 1whqA19 SER -2 H -0.00 0.26 0.05 -0.55 8.46 8.23 1whqA19 SER -2 HA -0.00 0.12 0.98 -0.75 4.49 4.84 1whqA19 SER -2 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.90 1whqA19 SER -2 HB3 -0.01 -0.00 -0.04 -0.04 3.93 3.84 1whqA19 SER -1 H 0.00 0.15 0.12 -0.55 8.46 8.19 1whqA19 SER -1 HA 0.01 0.10 0.40 -0.75 4.49 4.24 1whqA19 SER -1 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 1whqA19 SER -1 HB3 0.01 -0.05 0.13 -0.04 3.93 3.98 1whqA19 GLY 0 H 0.00 0.13 -0.01 -0.55 8.43 8.01 1whqA19 GLY 0 HA2 -0.00 0.08 0.18 -0.51 4.01 3.75 1whqA19 GLY 0 HA3 0.01 0.13 0.60 -0.51 4.01 4.25 1whqA19 SER 1 H 0.01 0.25 0.07 -0.55 8.46 8.24 1whqA19 SER 1 HA 0.00 0.14 0.84 -0.75 4.49 4.72 1whqA19 SER 1 HB2 -0.02 -0.02 0.08 -0.04 3.95 3.94 1whqA19 SER 1 HB3 -0.02 -0.00 -0.02 -0.04 3.93 3.85 1whqA19 SER 2 H 0.01 0.21 0.11 -0.55 8.46 8.25 1whqA19 SER 2 HA 0.05 0.16 0.93 -0.75 4.49 4.87 1whqA19 SER 2 HB2 0.03 0.00 -0.02 -0.04 3.95 3.92 1whqA19 SER 2 HB3 0.02 0.02 0.02 -0.04 3.93 3.96 1whqA19 GLY 3 H 0.06 0.28 0.20 -0.55 8.43 8.43 1whqA19 GLY 3 HA2 0.03 0.17 0.29 -0.51 4.01 3.99 1whqA19 GLY 3 HA3 0.03 0.06 0.52 -0.51 4.01 4.10 1whqA19 ILE 4 H 0.04 0.22 0.15 -0.55 8.25 8.11 1whqA19 ILE 4 HA 0.06 0.20 0.50 -0.75 4.18 4.19 1whqA19 ILE 4 HB 0.01 0.07 0.11 -0.04 1.89 2.04 1whqA19 ILE 4 HG12 0.04 0.04 0.06 -0.04 1.49 1.59 1whqA19 ILE 4 HG13 0.11 -0.07 -0.04 -0.04 1.21 1.16 1whqA19 ILE 4 HG23 0.05 0.00 0.04 -0.04 0.93 0.98 1whqA19 ILE 4 HD13 -0.06 0.03 0.08 -0.04 0.88 0.89 1whqA19 LYS 5 H 0.07 0.03 -0.26 -0.55 8.42 7.71 1whqA19 LYS 5 HA 0.14 0.13 0.49 -0.75 4.32 4.33 1whqA19 LYS 5 HB2 -0.00 0.04 -0.03 -0.04 1.87 1.83 1whqA19 LYS 5 HB3 0.01 -0.04 0.01 -0.04 1.79 1.73 1whqA19 LYS 5 HG2 -0.13 0.05 -0.12 -0.04 1.46 1.21 1whqA19 LYS 5 HG3 -0.01 0.04 -0.46 -0.04 1.46 0.98 1whqA19 LYS 5 HD2 0.07 -0.06 -0.06 -0.04 1.69 1.60 1whqA19 LYS 5 HD3 -0.11 -0.01 -0.08 -0.04 1.68 1.44 1whqA19 LYS 5 HE2 -0.38 0.03 -0.10 -0.04 2.99 2.50 1whqA19 LYS 5 HE3 -0.76 0.06 -0.09 -0.04 2.99 2.16 1whqA19 ASN 6 H 0.09 0.06 -0.15 -0.55 8.53 7.98 1whqA19 ASN 6 HA 0.16 0.06 0.31 -0.75 4.76 4.54 1whqA19 ASN 6 HB2 0.08 0.15 0.20 -0.04 2.88 3.27 1whqA19 ASN 6 HB3 0.12 0.00 0.08 -0.04 2.79 2.96 1whqA19 ASN 6 HD21 0.06 0.36 0.16 -0.04 7.03 7.56 1whqA19 ASN 6 HD22 0.08 -0.01 0.03 -0.04 7.74 7.80 1whqA19 PHE 7 H 0.28 0.04 -0.93 -0.55 8.34 7.18 1whqA19 PHE 7 HA 0.12 0.10 0.43 -0.75 4.62 4.52 1whqA19 PHE 7 HB2 0.07 0.05 0.07 -0.04 3.15 3.30 1whqA19 PHE 7 HB3 0.08 0.11 0.11 -0.04 3.06 3.32 1whqA19 PHE 7 HD2 0.06 -0.00 -0.04 -0.04 7.28 7.26 1whqA19 PHE 7 HE2 -0.02 -0.01 -0.17 -0.04 7.38 7.14 1whqA19 PHE 7 HZ -0.04 -0.04 -0.18 -0.04 7.32 7.03 1whqA19 LEU 8 H 0.37 0.33 0.03 -0.55 8.37 8.55 1whqA19 LEU 8 HA 0.01 0.03 0.34 -0.75 4.35 3.97 1whqA19 LEU 8 HB2 0.26 0.03 0.11 -0.04 1.64 2.00 1whqA19 LEU 8 HB3 0.25 0.01 0.18 -0.04 1.64 2.04 1whqA19 LEU 8 HG 0.19 0.02 -0.31 -0.04 1.64 1.50 1whqA19 LEU 8 HD13 0.18 -0.01 -0.06 -0.04 0.93 1.00 1whqA19 LEU 8 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.90 1whqA19 TYR 9 H 0.29 0.48 -0.14 -0.55 8.29 8.37 1whqA19 TYR 9 HA 0.13 0.03 0.33 -0.75 4.56 4.29 1whqA19 TYR 9 HB2 0.09 -0.03 0.01 -0.04 3.06 3.09 1whqA19 TYR 9 HB3 0.07 0.00 0.02 -0.04 2.98 3.03 1whqA19 TYR 9 HD2 0.07 0.00 -0.01 -0.04 7.15 7.17 1whqA19 TYR 9 HE2 0.03 0.01 -0.01 -0.04 6.85 6.84 1whqA19 ALA 10 H 0.15 0.39 -0.21 -0.55 8.40 8.19 1whqA19 ALA 10 HA -0.18 -0.02 0.39 -0.75 4.34 3.78 1whqA19 ALA 10 HB3 0.02 0.06 0.16 -0.04 1.41 1.61 1whqA19 TRP 11 H 0.01 0.70 -0.14 -0.55 7.97 8.00 1whqA19 TRP 11 HA -0.17 -0.01 0.39 -0.75 4.62 4.07 1whqA19 TRP 11 HB2 -0.62 -0.00 0.05 -0.04 3.23 2.62 1whqA19 TRP 11 HB3 -0.24 0.08 0.15 -0.04 3.23 3.18 1whqA19 TRP 11 HD1 -0.16 -0.03 -0.02 -0.04 7.22 6.97 1whqA19 TRP 11 HE1 0.02 0.08 -0.01 -0.04 10.20 10.25 1whqA19 TRP 11 HE3 0.04 0.06 -0.26 -0.04 7.59 7.39 1whqA19 TRP 11 HZ2 0.10 0.08 -0.07 -0.04 7.44 7.51 1whqA19 TRP 11 HZ3 0.28 -0.01 -0.09 -0.04 7.13 7.27 1whqA19 TRP 11 HH2 0.34 0.01 -0.07 -0.04 7.19 7.43 1whqA19 CYS 12 H 0.34 0.75 -0.01 -0.55 8.50 9.03 1whqA19 CYS 12 HA 0.20 -0.01 0.34 -0.75 4.58 4.35 1whqA19 CYS 12 HB2 0.31 0.04 0.06 -0.04 2.97 3.33 1whqA19 CYS 12 HB3 0.08 0.12 -0.03 -0.04 2.97 3.10 1whqA19 GLY 13 H -0.17 0.63 -0.16 -0.55 8.43 8.18 1whqA19 GLY 13 HA2 -0.16 0.13 0.49 -0.51 4.01 3.95 1whqA19 GLY 13 HA3 -0.26 0.01 0.35 -0.51 4.01 3.60 1whqA19 LYS 14 H -0.24 0.54 -0.17 -0.55 8.42 8.00 1whqA19 LYS 14 HA -0.17 -0.02 0.45 -0.75 4.32 3.83 1whqA19 LYS 14 HB2 -0.43 0.25 0.20 -0.04 1.87 1.84 1whqA19 LYS 14 HB3 -0.26 -0.08 0.07 -0.04 1.79 1.48 1whqA19 LYS 14 HG2 -0.16 0.18 0.10 -0.04 1.46 1.53 1whqA19 LYS 14 HG3 -0.17 -0.07 0.03 -0.04 1.46 1.21 1whqA19 LYS 14 HD2 -0.11 -0.03 0.05 -0.04 1.69 1.56 1whqA19 LYS 14 HD3 -0.11 -0.00 0.05 -0.04 1.68 1.57 1whqA19 LYS 14 HE2 -0.07 0.01 0.00 -0.04 2.99 2.89 1whqA19 LYS 14 HE3 -0.06 -0.03 0.00 -0.04 2.99 2.87 1whqA19 ARG 15 H -0.35 0.38 -0.39 -0.55 8.46 7.54 1whqA19 ARG 15 HA -0.22 0.10 0.66 -0.75 4.34 4.12 1whqA19 ARG 15 HB2 -0.27 0.05 0.07 -0.04 1.90 1.71 1whqA19 ARG 15 HB3 -0.21 -0.06 0.14 -0.04 1.80 1.63 1whqA19 ARG 15 HG2 -0.61 -0.03 -0.10 -0.04 1.67 0.89 1whqA19 ARG 15 HG3 -1.30 0.16 0.00 -0.04 1.67 0.49 1whqA19 ARG 15 HD2 -1.21 -0.02 -0.04 -0.04 3.22 1.91 1whqA19 ARG 15 HD3 -0.31 -0.03 -0.02 -0.04 3.22 2.82 1whqA19 LYS 16 H -0.14 0.42 -0.63 -0.55 8.42 7.51 1whqA19 LYS 16 HA -0.07 0.05 0.34 -0.75 4.32 3.88 1whqA19 LYS 16 HB2 -0.07 0.12 -0.34 -0.04 1.87 1.54 1whqA19 LYS 16 HB3 -0.05 -0.09 0.27 -0.04 1.79 1.89 1whqA19 LYS 16 HG2 -0.07 0.09 -0.00 -0.04 1.46 1.43 1whqA19 LYS 16 HG3 -0.05 -0.06 -0.02 -0.04 1.46 1.29 1whqA19 LYS 16 HD2 -0.04 -0.06 0.04 -0.04 1.69 1.59 1whqA19 LYS 16 HD3 -0.04 0.03 0.05 -0.04 1.68 1.68 1whqA19 LYS 16 HE2 -0.03 -0.04 0.02 -0.04 2.99 2.89 1whqA19 LYS 16 HE3 -0.05 0.05 0.03 -0.04 2.99 2.98 1whqA19 MET 17 H -0.08 0.43 -0.02 -0.55 8.47 8.25 1whqA19 MET 17 HA -0.00 0.14 0.84 -0.75 4.52 4.74 1whqA19 MET 17 HB2 0.04 0.12 -0.06 -0.04 2.15 2.21 1whqA19 MET 17 HB3 0.07 -0.16 -0.03 -0.04 2.03 1.87 1whqA19 MET 17 HG2 0.01 -0.01 -0.03 -0.04 2.63 2.55 1whqA19 MET 17 HG3 -0.01 0.24 -0.35 -0.04 2.56 2.40 1whqA19 MET 17 HE3 0.31 -0.01 -0.04 -0.04 2.10 2.32 1whqA19 THR 18 H 0.03 0.14 0.05 -0.55 8.28 7.95 1whqA19 THR 18 HA 0.09 0.21 0.79 -0.75 4.39 4.72 1whqA19 THR 18 HB 0.05 -0.05 0.08 -0.04 4.32 4.35 1whqA19 THR 18 HG23 0.15 -0.00 -0.07 -0.04 1.22 1.26 1whqA19 PRO 19 HA -0.10 0.23 0.60 -0.51 4.44 4.65 1whqA19 PRO 19 HB2 -0.26 -0.00 -0.10 -0.04 2.28 1.88 1whqA19 PRO 19 HB3 -0.10 0.02 0.01 -0.04 2.02 1.91 1whqA19 PRO 19 HG2 0.42 -0.01 0.06 -0.04 2.03 2.46 1whqA19 PRO 19 HG3 0.26 0.01 -0.06 -0.04 2.03 2.20 1whqA19 PRO 19 HD2 0.27 0.12 0.18 -0.04 3.68 4.21 1whqA19 PRO 19 HD3 0.13 0.14 -0.03 -0.04 3.65 3.85 1whqA19 ALA 20 H -0.19 0.38 0.37 -0.55 8.40 8.41 1whqA19 ALA 20 HA 0.02 0.15 0.84 -0.75 4.34 4.60 1whqA19 ALA 20 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 1whqA19 TYR 21 H 0.15 0.20 0.17 -0.55 8.29 8.26 1whqA19 TYR 21 HA -0.05 0.40 1.08 -0.75 4.56 5.24 1whqA19 TYR 21 HB2 -0.04 -0.02 0.08 -0.04 3.06 3.04 1whqA19 TYR 21 HB3 -0.04 -0.02 -0.08 -0.04 2.98 2.80 1whqA19 TYR 21 HD2 -0.03 0.02 -0.16 -0.04 7.15 6.94 1whqA19 TYR 21 HE2 0.00 0.03 -0.15 -0.04 6.85 6.69 1whqA19 GLU 22 H 0.02 0.61 0.27 -0.55 8.60 8.95 1whqA19 GLU 22 HA 0.03 0.15 1.00 -0.75 4.29 4.71 1whqA19 GLU 22 HB2 -0.01 0.01 -0.08 -0.04 2.09 1.97 1whqA19 GLU 22 HB3 -0.01 0.01 0.13 -0.04 1.99 2.08 1whqA19 GLU 22 HG2 0.01 -0.01 -0.31 -0.04 2.34 1.98 1whqA19 GLU 22 HG3 0.01 0.02 -0.04 -0.04 2.34 2.29 1whqA19 ILE 23 H 0.01 0.19 0.12 -0.55 8.25 8.03 1whqA19 ILE 23 HA 0.04 0.24 0.88 -0.75 4.18 4.58 1whqA19 ILE 23 HB -0.05 -0.01 0.10 -0.04 1.89 1.90 1whqA19 ILE 23 HG12 -0.01 0.02 -0.17 -0.04 1.49 1.29 1whqA19 ILE 23 HG13 -0.01 -0.02 -0.18 -0.04 1.21 0.96 1whqA19 ILE 23 HG23 -0.10 -0.00 -0.14 -0.04 0.93 0.65 1whqA19 ILE 23 HD13 -0.12 -0.01 -0.08 -0.04 0.88 0.63 1whqA19 ARG 24 H 0.09 0.47 0.25 -0.55 8.46 8.71 1whqA19 ARG 24 HA 0.07 0.20 0.92 -0.75 4.34 4.77 1whqA19 ARG 24 HB2 0.04 0.07 0.01 -0.04 1.90 1.98 1whqA19 ARG 24 HB3 0.06 -0.08 0.01 -0.04 1.80 1.74 1whqA19 ARG 24 HG2 0.04 -0.04 0.08 -0.04 1.67 1.71 1whqA19 ARG 24 HG3 0.03 0.03 0.06 -0.04 1.67 1.75 1whqA19 ARG 24 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 1whqA19 ARG 24 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.11 1whqA19 ALA 25 H 0.08 0.19 0.17 -0.55 8.40 8.29 1whqA19 ALA 25 HA 0.10 0.33 1.12 -0.75 4.34 5.13 1whqA19 ALA 25 HB3 0.12 0.00 0.06 -0.04 1.41 1.55 1whqA19 VAL 26 H -0.11 0.63 0.28 -0.55 8.24 8.49 1whqA19 VAL 26 HA -0.03 0.15 0.74 -0.75 4.13 4.23 1whqA19 VAL 26 HB -0.02 -0.02 0.01 -0.04 2.12 2.04 1whqA19 VAL 26 HG13 0.00 0.02 -0.15 -0.04 0.97 0.80 1whqA19 VAL 26 HG23 -0.02 -0.01 -0.15 -0.04 0.95 0.72 1whqA19 GLY 27 H -0.04 0.14 0.13 -0.55 8.43 8.12 1whqA19 GLY 27 HA2 -0.05 -0.02 0.34 -0.51 4.01 3.78 1whqA19 GLY 27 HA3 -0.08 0.27 0.96 -0.51 4.01 4.65 1whqA19 ASN 28 H -0.04 0.14 0.09 -0.55 8.53 8.17 1whqA19 ASN 28 HA -0.03 0.13 0.39 -0.75 4.76 4.51 1whqA19 ASN 28 HB2 -0.03 -0.09 0.09 -0.04 2.88 2.81 1whqA19 ASN 28 HB3 -0.02 -0.04 0.17 -0.04 2.79 2.85 1whqA19 ASN 28 HD21 -0.02 -0.02 0.05 -0.04 7.03 7.00 1whqA19 ASN 28 HD22 -0.01 0.06 0.04 -0.04 7.74 7.78 1whqA19 LYS 29 H -0.02 0.15 0.13 -0.55 8.42 8.13 1whqA19 LYS 29 HA -0.03 0.19 0.43 -0.75 4.32 4.16 1whqA19 LYS 29 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 1whqA19 LYS 29 HB3 -0.01 0.03 0.10 -0.04 1.79 1.86 1whqA19 LYS 29 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.44 1whqA19 LYS 29 HG3 -0.01 0.01 -0.18 -0.04 1.46 1.24 1whqA19 LYS 29 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 1whqA19 LYS 29 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.66 1whqA19 LYS 29 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1whqA19 LYS 29 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1whqA19 ASN 30 H -0.03 -0.14 -0.56 -0.55 8.53 7.27 1whqA19 ASN 30 HA -0.02 0.24 0.81 -0.75 4.76 5.03 1whqA19 ASN 30 HB2 -0.02 -0.10 0.07 -0.04 2.88 2.79 1whqA19 ASN 30 HB3 -0.02 0.06 -0.06 -0.04 2.79 2.74 1whqA19 ASN 30 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.99 1whqA19 ASN 30 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 1whqA19 ARG 31 H -0.03 -0.06 -0.12 -0.55 8.46 7.69 1whqA19 ARG 31 HA -0.04 0.24 0.92 -0.75 4.34 4.71 1whqA19 ARG 31 HB2 -0.02 -0.00 -0.02 -0.04 1.90 1.81 1whqA19 ARG 31 HB3 -0.03 -0.09 0.19 -0.04 1.80 1.83 1whqA19 ARG 31 HG2 -0.05 0.16 -0.08 -0.04 1.67 1.67 1whqA19 ARG 31 HG3 -0.02 0.00 0.03 -0.04 1.67 1.64 1whqA19 ARG 31 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.17 1whqA19 ARG 31 HD3 -0.03 -0.04 0.04 -0.04 3.22 3.15 1whqA19 GLN 32 H -0.08 0.17 -0.21 -0.55 8.47 7.80 1whqA19 GLN 32 HA -0.15 0.08 0.30 -0.75 4.36 3.83 1whqA19 GLN 32 HB2 -0.25 0.01 0.00 -0.04 2.15 1.87 1whqA19 GLN 32 HB3 -0.13 0.01 -0.01 -0.04 2.02 1.85 1whqA19 GLN 32 HG2 -0.22 -0.06 -0.07 -0.04 2.40 2.01 1whqA19 GLN 32 HG3 -0.80 0.05 -0.30 -0.04 2.39 1.30 1whqA19 GLN 32 HE21 -0.16 0.02 -0.05 -0.04 6.97 6.74 1whqA19 GLN 32 HE22 0.12 -0.03 -0.03 -0.04 7.69 7.71 1whqA19 LYS 33 H -0.29 0.46 0.36 -0.55 8.42 8.40 1whqA19 LYS 33 HA -0.22 0.11 0.86 -0.75 4.32 4.31 1whqA19 LYS 33 HB2 -0.10 0.01 -0.05 -0.04 1.87 1.69 1whqA19 LYS 33 HB3 -0.10 -0.01 -0.01 -0.04 1.79 1.63 1whqA19 LYS 33 HG2 -0.02 -0.05 -0.13 -0.04 1.46 1.22 1whqA19 LYS 33 HG3 -0.04 -0.05 -0.09 -0.04 1.46 1.23 1whqA19 LYS 33 HD2 -0.03 0.00 -0.09 -0.04 1.69 1.53 1whqA19 LYS 33 HD3 -0.01 -0.04 -0.10 -0.04 1.68 1.49 1whqA19 LYS 33 HE2 -0.04 0.11 -0.09 -0.04 2.99 2.93 1whqA19 LYS 33 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.86 1whqA19 PHE 34 H 0.00 0.21 0.06 -0.55 8.34 8.06 1whqA19 PHE 34 HA 0.00 0.38 1.05 -0.75 4.62 5.30 1whqA19 PHE 34 HB2 0.00 0.16 -0.02 -0.04 3.15 3.26 1whqA19 PHE 34 HB3 0.00 -0.05 -0.06 -0.04 3.06 2.91 1whqA19 PHE 34 HD2 0.00 0.16 -0.16 -0.04 7.28 7.24 1whqA19 PHE 34 HE2 -0.00 -0.02 -0.04 -0.04 7.38 7.28 1whqA19 PHE 34 HZ -0.00 -0.02 -0.05 -0.04 7.32 7.21 1whqA19 MET 35 H 0.14 0.32 0.10 -0.55 8.47 8.48 1whqA19 MET 35 HA 0.07 0.21 0.93 -0.75 4.52 4.97 1whqA19 MET 35 HB2 0.05 -0.05 0.14 -0.04 2.15 2.25 1whqA19 MET 35 HB3 0.03 0.06 -0.03 -0.04 2.03 2.06 1whqA19 MET 35 HG2 0.03 -0.01 -0.13 -0.04 2.63 2.48 1whqA19 MET 35 HG3 0.03 -0.03 -0.14 -0.04 2.56 2.38 1whqA19 MET 35 HE3 0.02 0.01 -0.10 -0.04 2.10 1.98 1whqA19 CYS 36 H 0.06 0.62 0.36 -0.55 8.50 9.00 1whqA19 CYS 36 HA 0.05 0.30 0.96 -0.75 4.58 5.13 1whqA19 CYS 36 HB2 0.05 -0.05 -0.14 -0.04 2.97 2.79 1whqA19 CYS 36 HB3 0.06 0.07 -0.05 -0.04 2.97 3.01 1whqA19 GLU 37 H 0.02 0.48 0.33 -0.55 8.60 8.88 1whqA19 GLU 37 HA -0.04 0.38 1.12 -0.75 4.29 4.99 1whqA19 GLU 37 HB2 -0.08 0.11 0.04 -0.04 2.09 2.11 1whqA19 GLU 37 HB3 -0.03 -0.07 -0.05 -0.04 1.99 1.80 1whqA19 GLU 37 HG2 -0.02 0.09 0.12 -0.04 2.34 2.49 1whqA19 GLU 37 HG3 -0.06 -0.07 -0.08 -0.04 2.34 2.08 1whqA19 VAL 38 H -0.16 0.66 0.24 -0.55 8.24 8.43 1whqA19 VAL 38 HA -0.40 0.47 1.13 -0.75 4.13 4.57 1whqA19 VAL 38 HB -0.47 -0.05 -0.17 -0.04 2.12 1.39 1whqA19 VAL 38 HG13 -0.20 -0.05 0.00 -0.04 0.97 0.69 1whqA19 VAL 38 HG23 -0.71 0.01 -0.16 -0.04 0.95 0.06 1whqA19 ARG 39 H -0.35 0.41 0.31 -0.55 8.46 8.27 1whqA19 ARG 39 HA -0.24 0.23 0.93 -0.75 4.34 4.51 1whqA19 ARG 39 HB2 -0.12 -0.06 0.03 -0.04 1.90 1.71 1whqA19 ARG 39 HB3 -0.09 0.06 -0.01 -0.04 1.80 1.73 1whqA19 ARG 39 HG2 -0.12 0.12 -0.21 -0.04 1.67 1.42 1whqA19 ARG 39 HG3 -0.14 -0.07 -0.45 -0.04 1.67 0.97 1whqA19 ARG 39 HD2 -0.06 -0.02 -0.13 -0.04 3.22 2.96 1whqA19 ARG 39 HD3 -0.06 -0.03 -0.09 -0.04 3.22 2.99 1whqA19 VAL 40 H -0.06 0.36 0.10 -0.55 8.24 8.09 1whqA19 VAL 40 HA -0.02 0.09 0.85 -0.75 4.13 4.30 1whqA19 VAL 40 HB 0.33 0.00 0.04 -0.04 2.12 2.46 1whqA19 VAL 40 HG13 0.43 0.07 -0.12 -0.04 0.97 1.30 1whqA19 VAL 40 HG23 -0.58 0.04 -0.30 -0.04 0.95 0.07 1whqA19 GLU 41 H 0.04 0.12 0.09 -0.55 8.60 8.30 1whqA19 GLU 41 HA 0.01 0.03 0.38 -0.75 4.29 3.96 1whqA19 GLU 41 HB2 0.00 -0.00 0.16 -0.04 2.09 2.21 1whqA19 GLU 41 HB3 -0.01 0.06 0.05 -0.04 1.99 2.05 1whqA19 GLU 41 HG2 -0.03 -0.03 0.05 -0.04 2.34 2.29 1whqA19 GLU 41 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 1whqA19 GLY 42 H -0.04 0.11 0.13 -0.55 8.43 8.09 1whqA19 GLY 42 HA2 -0.12 -0.02 0.39 -0.51 4.01 3.75 1whqA19 GLY 42 HA3 -0.33 0.18 0.69 -0.51 4.01 4.04 1whqA19 PHE 43 H -0.01 0.48 -0.54 -0.55 8.34 7.72 1whqA19 PHE 43 HA 0.15 0.09 0.79 -0.75 4.62 4.89 1whqA19 PHE 43 HB2 0.23 0.11 0.06 -0.04 3.15 3.51 1whqA19 PHE 43 HB3 0.08 -0.13 0.07 -0.04 3.06 3.04 1whqA19 PHE 43 HD2 0.36 -0.01 -0.05 -0.04 7.28 7.54 1whqA19 PHE 43 HE2 0.34 0.01 -0.06 -0.04 7.38 7.62 1whqA19 PHE 43 HZ 0.39 0.01 -0.05 -0.04 7.32 7.63 1whqA19 ASN 44 H 0.23 0.08 0.19 -0.55 8.53 8.48 1whqA19 ASN 44 HA 0.08 0.17 0.70 -0.75 4.76 4.95 1whqA19 ASN 44 HB2 0.07 -0.00 0.04 -0.04 2.88 2.95 1whqA19 ASN 44 HB3 0.09 0.03 0.05 -0.04 2.79 2.93 1whqA19 ASN 44 HD21 0.10 0.00 -0.20 -0.04 7.03 6.89 1whqA19 ASN 44 HD22 0.12 -0.00 -0.04 -0.04 7.74 7.78 1whqA19 TYR 45 H 0.00 -0.05 0.08 -0.55 8.29 7.78 1whqA19 TYR 45 HA -0.08 0.07 0.45 -0.75 4.56 4.24 1whqA19 TYR 45 HB2 -0.40 0.00 0.10 -0.04 3.06 2.72 1whqA19 TYR 45 HB3 -1.12 -0.01 0.04 -0.04 2.98 1.85 1whqA19 TYR 45 HD2 -0.30 -0.00 -0.04 -0.04 7.15 6.76 1whqA19 TYR 45 HE2 -0.01 0.03 -0.12 -0.04 6.85 6.71 1whqA19 ALA 46 H -0.71 0.14 0.12 -0.55 8.40 7.41 1whqA19 ALA 46 HA -0.23 0.16 1.00 -0.75 4.34 4.52 1whqA19 ALA 46 HB3 -0.17 -0.02 0.04 -0.04 1.41 1.21 1whqA19 GLY 47 H -0.13 0.16 0.13 -0.55 8.43 8.04 1whqA19 GLY 47 HA2 -0.13 -0.02 0.37 -0.51 4.01 3.71 1whqA19 GLY 47 HA3 -0.00 0.11 0.42 -0.51 4.01 4.03 1whqA19 MET 48 H -0.00 0.15 0.26 -0.55 8.47 8.33 1whqA19 MET 48 HA -0.02 0.23 1.05 -0.75 4.52 5.03 1whqA19 MET 48 HB2 0.01 -0.04 0.14 -0.04 2.15 2.22 1whqA19 MET 48 HB3 0.01 -0.05 -0.01 -0.04 2.03 1.93 1whqA19 MET 48 HG2 -0.06 0.03 -0.05 -0.04 2.63 2.51 1whqA19 MET 48 HG3 -0.12 0.29 -0.11 -0.04 2.56 2.58 1whqA19 MET 48 HE3 -0.00 -0.01 -0.06 -0.04 2.10 1.98 1whqA19 GLY 49 H 0.03 0.53 0.26 -0.55 8.43 8.70 1whqA19 GLY 49 HA2 0.04 0.12 0.81 -0.51 4.01 4.47 1whqA19 GLY 49 HA3 0.05 0.00 0.24 -0.51 4.01 3.79 1whqA19 ASN 50 H 0.03 0.21 0.18 -0.55 8.53 8.41 1whqA19 ASN 50 HA 0.05 0.27 1.08 -0.75 4.76 5.40 1whqA19 ASN 50 HB2 0.02 -0.01 -0.03 -0.04 2.88 2.82 1whqA19 ASN 50 HB3 0.02 0.02 -0.04 -0.04 2.79 2.75 1whqA19 ASN 50 HD21 0.02 0.04 0.07 -0.04 7.03 7.12 1whqA19 ASN 50 HD22 0.03 -0.00 0.18 -0.04 7.74 7.90 1whqA19 SER 51 H 0.07 0.47 0.26 -0.55 8.46 8.72 1whqA19 SER 51 HA 0.04 0.08 0.58 -0.75 4.49 4.43 1whqA19 SER 51 HB2 0.05 0.12 -0.41 -0.04 3.95 3.66 1whqA19 SER 51 HB3 0.08 0.06 0.07 -0.04 3.93 4.10 1whqA19 THR 52 H 0.03 0.19 0.18 -0.55 8.28 8.13 1whqA19 THR 52 HA -0.03 0.16 0.49 -0.75 4.39 4.26 1whqA19 THR 52 HB 0.00 0.07 0.10 -0.04 4.32 4.45 1whqA19 THR 52 HG23 -0.02 0.04 0.08 -0.04 1.22 1.28 1whqA19 ASN 53 H 0.10 -0.03 -0.35 -0.55 8.53 7.70 1whqA19 ASN 53 HA 0.20 0.26 0.88 -0.75 4.76 5.34 1whqA19 ASN 53 HB2 0.05 -0.10 0.05 -0.04 2.88 2.85 1whqA19 ASN 53 HB3 0.04 -0.05 0.04 -0.04 2.79 2.78 1whqA19 ASN 53 HD21 0.03 -0.04 0.01 -0.04 7.03 6.98 1whqA19 ASN 53 HD22 0.03 0.09 -0.02 -0.04 7.74 7.79 1whqA19 LYS 54 H -0.00 0.22 0.11 -0.55 8.42 8.20 1whqA19 LYS 54 HA -0.11 0.16 0.35 -0.75 4.32 3.96 1whqA19 LYS 54 HB2 -0.18 -0.06 0.13 -0.04 1.87 1.72 1whqA19 LYS 54 HB3 -0.21 0.05 -0.05 -0.04 1.79 1.54 1whqA19 LYS 54 HG2 -0.85 0.05 -0.03 -0.04 1.46 0.58 1whqA19 LYS 54 HG3 -0.99 0.02 0.02 -0.04 1.46 0.47 1whqA19 LYS 54 HD2 -0.34 0.00 0.01 -0.04 1.69 1.32 1whqA19 LYS 54 HD3 -0.29 -0.00 -0.02 -0.04 1.68 1.33 1whqA19 LYS 54 HE2 -0.45 0.01 -0.06 -0.04 2.99 2.45 1whqA19 LYS 54 HE3 -0.98 0.03 -0.05 -0.04 2.99 1.96 1whqA19 LYS 55 H -0.04 0.11 -0.06 -0.55 8.42 7.87 1whqA19 LYS 55 HA -0.05 0.10 0.32 -0.75 4.32 3.93 1whqA19 LYS 55 HB2 -0.01 -0.06 0.08 -0.04 1.87 1.84 1whqA19 LYS 55 HB3 -0.02 0.06 -0.07 -0.04 1.79 1.73 1whqA19 LYS 55 HG2 -0.04 0.04 0.02 -0.04 1.46 1.43 1whqA19 LYS 55 HG3 -0.05 -0.01 0.04 -0.04 1.46 1.40 1whqA19 LYS 55 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.63 1whqA19 LYS 55 HD3 -0.02 0.03 -0.00 -0.04 1.68 1.64 1whqA19 LYS 55 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.92 1whqA19 LYS 55 HE3 -0.03 0.01 0.01 -0.04 2.99 2.93 1whqA19 ASP 56 H 0.01 0.03 -0.34 -0.55 8.40 7.55 1whqA19 ASP 56 HA 0.01 0.05 0.35 -0.75 4.63 4.29 1whqA19 ASP 56 HB2 0.02 -0.02 0.07 -0.04 2.71 2.73 1whqA19 ASP 56 HB3 0.04 0.01 0.06 -0.04 2.70 2.77 1whqA19 ALA 57 H 0.05 0.54 -0.12 -0.55 8.40 8.33 1whqA19 ALA 57 HA 0.05 -0.03 0.11 -0.75 4.34 3.72 1whqA19 ALA 57 HB3 0.08 0.11 0.08 -0.04 1.41 1.64 1whqA19 GLN 58 H 0.00 0.48 -0.50 -0.55 8.47 7.92 1whqA19 GLN 58 HA 0.06 0.01 0.33 -0.75 4.36 4.00 1whqA19 GLN 58 HB2 -0.04 0.23 0.17 -0.04 2.15 2.46 1whqA19 GLN 58 HB3 -0.08 -0.09 -0.04 -0.04 2.02 1.77 1whqA19 GLN 58 HG2 -0.05 -0.04 -0.06 -0.04 2.40 2.20 1whqA19 GLN 58 HG3 -0.05 0.27 -0.01 -0.04 2.39 2.55 1whqA19 GLN 58 HE21 -0.11 -0.00 -0.13 -0.04 6.97 6.69 1whqA19 GLN 58 HE22 -0.13 -0.00 -0.09 -0.04 7.69 7.43 1whqA19 SER 59 H 0.01 0.46 0.05 -0.55 8.46 8.44 1whqA19 SER 59 HA 0.04 -0.12 0.33 -0.75 4.49 3.98 1whqA19 SER 59 HB2 0.02 0.19 0.19 -0.04 3.95 4.30 1whqA19 SER 59 HB3 0.02 -0.02 0.01 -0.04 3.93 3.90 1whqA19 ASN 60 H 0.04 0.47 -0.53 -0.55 8.53 7.97 1whqA19 ASN 60 HA 0.04 0.02 0.44 -0.75 4.76 4.51 1whqA19 ASN 60 HB2 0.04 0.19 0.06 -0.04 2.88 3.14 1whqA19 ASN 60 HB3 0.04 -0.03 0.02 -0.04 2.79 2.78 1whqA19 ASN 60 HD21 0.04 0.05 -0.06 -0.04 7.03 7.01 1whqA19 ASN 60 HD22 0.03 -0.03 -0.00 -0.04 7.74 7.70 1whqA19 ALA 61 H 0.07 0.60 0.02 -0.55 8.40 8.54 1whqA19 ALA 61 HA 0.06 -0.03 0.07 -0.75 4.34 3.68 1whqA19 ALA 61 HB3 0.10 0.09 -0.09 -0.04 1.41 1.47 1whqA19 ALA 62 H 0.14 0.62 -0.19 -0.55 8.40 8.42 1whqA19 ALA 62 HA 0.17 0.02 0.34 -0.75 4.34 4.11 1whqA19 ALA 62 HB3 0.17 0.03 -0.06 -0.04 1.41 1.52 1whqA19 ARG 63 H 0.09 0.49 -0.07 -0.55 8.46 8.42 1whqA19 ARG 63 HA 0.06 -0.02 0.37 -0.75 4.34 4.00 1whqA19 ARG 63 HB2 0.04 -0.00 0.17 -0.04 1.90 2.07 1whqA19 ARG 63 HB3 0.05 0.09 0.16 -0.04 1.80 2.06 1whqA19 ARG 63 HG2 0.02 0.02 -0.10 -0.04 1.67 1.57 1whqA19 ARG 63 HG3 0.00 -0.04 0.07 -0.04 1.67 1.66 1whqA19 ARG 63 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 1whqA19 ARG 63 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 1whqA19 ASP 64 H 0.09 0.66 -0.32 -0.55 8.40 8.28 1whqA19 ASP 64 HA 0.09 0.00 0.40 -0.75 4.63 4.37 1whqA19 ASP 64 HB2 0.10 0.20 0.20 -0.04 2.71 3.17 1whqA19 ASP 64 HB3 0.15 -0.17 0.09 -0.04 2.70 2.73 1whqA19 PHE 65 H 0.22 0.54 -0.02 -0.55 8.34 8.53 1whqA19 PHE 65 HA 0.18 -0.01 0.39 -0.75 4.62 4.42 1whqA19 PHE 65 HB2 -0.07 -0.04 0.17 -0.04 3.15 3.17 1whqA19 PHE 65 HB3 -0.01 0.12 0.12 -0.04 3.06 3.25 1whqA19 PHE 65 HD2 -0.16 -0.06 -0.14 -0.04 7.28 6.88 1whqA19 PHE 65 HE2 -0.24 0.14 -0.09 -0.04 7.38 7.15 1whqA19 PHE 65 HZ -0.34 0.05 -0.07 -0.04 7.32 6.92 1whqA19 VAL 66 H 0.16 0.60 -0.19 -0.55 8.24 8.27 1whqA19 VAL 66 HA -0.04 -0.03 0.36 -0.75 4.13 3.66 1whqA19 VAL 66 HB 0.02 0.26 0.19 -0.04 2.12 2.55 1whqA19 VAL 66 HG13 -0.03 -0.03 -0.07 -0.04 0.97 0.80 1whqA19 VAL 66 HG23 0.18 -0.00 -0.03 -0.04 0.95 1.07 1whqA19 ASN 67 H 0.00 0.58 -0.19 -0.55 8.53 8.38 1whqA19 ASN 67 HA -0.08 -0.01 0.41 -0.75 4.76 4.33 1whqA19 ASN 67 HB2 0.01 0.32 0.21 -0.04 2.88 3.37 1whqA19 ASN 67 HB3 -0.05 -0.05 0.04 -0.04 2.79 2.69 1whqA19 ASN 67 HD21 0.02 0.04 0.06 -0.04 7.03 7.10 1whqA19 ASN 67 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.65 1whqA19 TYR 68 H -0.08 0.48 -0.43 -0.55 8.29 7.71 1whqA19 TYR 68 HA -0.29 0.05 0.59 -0.75 4.56 4.16 1whqA19 TYR 68 HB2 -0.41 -0.03 0.08 -0.04 3.06 2.66 1whqA19 TYR 68 HB3 -0.58 0.25 0.16 -0.04 2.98 2.77 1whqA19 TYR 68 HD2 -0.72 0.05 -0.14 -0.04 7.15 6.29 1whqA19 TYR 68 HE2 -0.25 0.02 -0.01 -0.04 6.85 6.58 1whqA19 LEU 69 H -0.32 0.46 -0.08 -0.55 8.37 7.88 1whqA19 LEU 69 HA -0.46 0.07 0.46 -0.75 4.35 3.67 1whqA19 LEU 69 HB2 -0.33 0.19 0.19 -0.04 1.64 1.65 1whqA19 LEU 69 HB3 -0.48 -0.07 -0.03 -0.04 1.64 1.01 1whqA19 LEU 69 HG -0.72 0.05 -0.08 -0.04 1.64 0.85 1whqA19 LEU 69 HD13 -0.73 -0.01 -0.08 -0.04 0.93 0.07 1whqA19 LEU 69 HD23 -0.78 -0.00 -0.05 -0.04 0.89 0.01 1whqA19 VAL 70 H -0.21 0.40 -0.22 -0.55 8.24 7.65 1whqA19 VAL 70 HA -0.11 0.17 0.75 -0.75 4.13 4.19 1whqA19 VAL 70 HB -0.11 0.09 0.13 -0.04 2.12 2.19 1whqA19 VAL 70 HG13 -0.07 -0.05 0.04 -0.04 0.97 0.85 1whqA19 VAL 70 HG23 -0.09 -0.01 -0.07 -0.04 0.95 0.73 1whqA19 ARG 71 H -0.23 0.37 -0.06 -0.55 8.46 7.99 1whqA19 ARG 71 HA -0.14 0.06 0.45 -0.75 4.34 3.96 1whqA19 ARG 71 HB2 -0.17 -0.04 0.13 -0.04 1.90 1.78 1whqA19 ARG 71 HB3 -0.20 0.21 0.25 -0.04 1.80 2.02 1whqA19 ARG 71 HG2 -0.58 0.17 0.20 -0.04 1.67 1.43 1whqA19 ARG 71 HG3 -0.37 0.01 -0.35 -0.04 1.67 0.92 1whqA19 ARG 71 HD2 -0.21 0.01 0.03 -0.04 3.22 3.01 1whqA19 ARG 71 HD3 -0.32 -0.05 0.04 -0.04 3.22 2.84 1whqA19 ILE 72 H -0.38 0.30 -0.37 -0.55 8.25 7.25 1whqA19 ILE 72 HA -0.20 0.09 0.51 -0.75 4.18 3.84 1whqA19 ILE 72 HB -0.13 -0.02 0.09 -0.04 1.89 1.79 1whqA19 ILE 72 HG12 -0.41 0.10 0.12 -0.04 1.49 1.25 1whqA19 ILE 72 HG13 -0.12 -0.04 -0.31 -0.04 1.21 0.70 1whqA19 ILE 72 HG23 -0.88 -0.01 0.05 -0.04 0.93 0.05 1whqA19 ILE 72 HD13 -0.14 -0.03 -0.03 -0.04 0.88 0.64 1whqA19 ASN 73 H -0.13 0.21 -0.80 -0.55 8.53 7.26 1whqA19 ASN 73 HA -0.04 0.05 0.27 -0.75 4.76 4.29 1whqA19 ASN 73 HB2 -0.04 0.00 -0.25 -0.04 2.88 2.55 1whqA19 ASN 73 HB3 -0.01 0.19 0.32 -0.04 2.79 3.24 1whqA19 ASN 73 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 1whqA19 ASN 73 HD22 0.00 -0.06 0.02 -0.04 7.74 7.66 1whqA19 GLU 74 H -0.07 0.41 0.13 -0.55 8.60 8.52 1whqA19 GLU 74 HA 0.14 0.19 0.87 -0.75 4.29 4.74 1whqA19 GLU 74 HB2 -0.05 0.08 0.11 -0.04 2.09 2.19 1whqA19 GLU 74 HB3 0.25 -0.06 -0.03 -0.04 1.99 2.11 1whqA19 GLU 74 HG2 0.13 0.06 -0.24 -0.04 2.34 2.25 1whqA19 GLU 74 HG3 0.39 -0.05 -0.05 -0.04 2.34 2.60 1whqA19 VAL 75 H -0.05 0.32 0.12 -0.55 8.24 8.08 1whqA19 VAL 75 HA 0.15 0.17 0.86 -0.75 4.13 4.56 1whqA19 VAL 75 HB -0.15 -0.06 -0.19 -0.04 2.12 1.68 1whqA19 VAL 75 HG13 0.18 0.02 -0.21 -0.04 0.97 0.91 1whqA19 VAL 75 HG23 -0.62 0.01 -0.24 -0.04 0.95 0.06 1whqA19 LYS 76 H 0.12 0.20 0.07 -0.55 8.42 8.25 1whqA19 LYS 76 HA 0.02 0.16 0.66 -0.75 4.32 4.40 1whqA19 LYS 76 HB2 0.07 -0.01 0.13 -0.04 1.87 2.03 1whqA19 LYS 76 HB3 0.03 -0.03 0.06 -0.04 1.79 1.81 1whqA19 LYS 76 HG2 0.04 0.06 -0.11 -0.04 1.46 1.41 1whqA19 LYS 76 HG3 0.08 0.06 -0.01 -0.04 1.46 1.55 1whqA19 LYS 76 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 1whqA19 LYS 76 HD3 0.04 0.06 -0.03 -0.04 1.68 1.70 1whqA19 LYS 76 HE2 0.06 0.04 -0.01 -0.04 2.99 3.04 1whqA19 LYS 76 HE3 0.05 -0.05 -0.01 -0.04 2.99 2.95 1whqA19 SER 77 H -0.01 0.25 0.20 -0.55 8.46 8.35 1whqA19 SER 77 HA -0.06 0.07 0.32 -0.75 4.49 4.06 1whqA19 SER 77 HB2 -0.05 0.04 0.12 -0.04 3.95 4.02 1whqA19 SER 77 HB3 -0.03 -0.03 0.10 -0.04 3.93 3.93 1whqA19 GLU 78 H 0.01 -0.03 -0.57 -0.55 8.60 7.45 1whqA19 GLU 78 HA -0.01 0.08 0.30 -0.75 4.29 3.92 1whqA19 GLU 78 HB2 0.03 -0.07 -0.01 -0.04 2.09 2.00 1whqA19 GLU 78 HB3 0.03 0.05 -0.06 -0.04 1.99 1.96 1whqA19 GLU 78 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 1whqA19 GLU 78 HG3 0.00 -0.04 -0.01 -0.04 2.34 2.26 1whqA19 GLU 79 H 0.05 0.49 -0.29 -0.55 8.60 8.31 1whqA19 GLU 79 HA 0.09 0.09 0.58 -0.75 4.29 4.30 1whqA19 GLU 79 HB2 0.30 0.04 0.02 -0.04 2.09 2.41 1whqA19 GLU 79 HB3 0.39 -0.03 0.02 -0.04 1.99 2.32 1whqA19 GLU 79 HG2 0.11 -0.10 -0.05 -0.04 2.34 2.26 1whqA19 GLU 79 HG3 0.20 -0.04 0.03 -0.04 2.34 2.48 1whqA19 VAL 80 H -0.10 0.08 -0.21 -0.55 8.24 7.47 1whqA19 VAL 80 HA -1.08 -0.02 0.40 -0.75 4.13 2.68 1whqA19 VAL 80 HB -0.18 0.07 0.13 -0.04 2.12 2.10 1whqA19 VAL 80 HG13 -0.26 0.03 -0.12 -0.04 0.97 0.57 1whqA19 VAL 80 HG23 -0.27 -0.02 -0.13 -0.04 0.95 0.49 1whqA19 PRO 81 HA -0.09 0.10 0.40 -0.51 4.44 4.34 1whqA19 PRO 81 HB2 -0.06 -0.02 -0.14 -0.04 2.28 2.03 1whqA19 PRO 81 HB3 -0.05 0.05 0.05 -0.04 2.02 2.02 1whqA19 PRO 81 HG2 -0.15 -0.05 0.01 -0.04 2.03 1.80 1whqA19 PRO 81 HG3 -0.09 0.02 -0.01 -0.04 2.03 1.91 1whqA19 PRO 81 HD2 -0.71 0.02 0.21 -0.04 3.68 3.16 1whqA19 PRO 81 HD3 -0.67 0.22 0.22 -0.04 3.65 3.38 1whqA19 ALA 82 H -0.05 0.17 0.14 -0.55 8.40 8.12 1whqA19 ALA 82 HA -0.05 0.19 0.91 -0.75 4.34 4.64 1whqA19 ALA 82 HB3 -0.03 0.03 0.02 -0.04 1.41 1.38 1whqA19 VAL 83 H -0.03 0.24 0.08 -0.55 8.24 7.98 1whqA19 VAL 83 HA -0.01 0.04 0.35 -0.75 4.13 3.76 1whqA19 VAL 83 HB -0.01 0.01 0.11 -0.04 2.12 2.19 1whqA19 VAL 83 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 1whqA19 VAL 83 HG23 -0.00 -0.01 0.08 -0.04 0.95 0.97 1whqA19 GLY 84 H -0.02 -0.02 -0.93 -0.55 8.43 6.92 1whqA19 GLY 84 HA2 -0.01 0.03 0.24 -0.51 4.01 3.76 1whqA19 GLY 84 HA3 -0.01 0.15 0.92 -0.51 4.01 4.57 1whqA19 ILE 85 H -0.01 0.16 -0.02 -0.55 8.25 7.84 1whqA19 ILE 85 HA -0.01 0.14 0.69 -0.75 4.18 4.25 1whqA19 ILE 85 HB -0.01 0.09 -0.07 -0.04 1.89 1.86 1whqA19 ILE 85 HG12 -0.00 -0.03 0.06 -0.04 1.49 1.48 1whqA19 ILE 85 HG13 -0.01 0.00 -0.01 -0.04 1.21 1.15 1whqA19 ILE 85 HG23 -0.00 0.01 -0.01 -0.04 0.93 0.88 1whqA19 ILE 85 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 1whqA19 VAL 86 H -0.01 0.14 0.14 -0.55 8.24 7.96 1whqA19 VAL 86 HA -0.01 0.18 0.87 -0.75 4.13 4.42 1whqA19 VAL 86 HB -0.01 -0.04 0.08 -0.04 2.12 2.11 1whqA19 VAL 86 HG13 -0.01 0.07 -0.06 -0.04 0.97 0.92 1whqA19 VAL 86 HG23 -0.02 -0.00 -0.15 -0.04 0.95 0.74 1whqA19 PRO 87 HA -0.01 0.03 0.39 -0.51 4.44 4.35 1whqA19 PRO 87 HB2 -0.01 0.17 -0.00 -0.04 2.28 2.39 1whqA19 PRO 87 HB3 -0.01 -0.05 0.08 -0.04 2.02 2.00 1whqA19 PRO 87 HG2 -0.01 0.08 -0.01 -0.04 2.03 2.05 1whqA19 PRO 87 HG3 -0.01 0.00 0.05 -0.04 2.03 2.03 1whqA19 PRO 87 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 1whqA19 PRO 87 HD3 -0.01 0.15 0.17 -0.04 3.65 3.92 1whqA19 PRO 88 HA -0.01 0.08 0.42 -0.51 4.44 4.43 1whqA19 PRO 88 HB2 -0.01 0.05 0.04 -0.04 2.28 2.32 1whqA19 PRO 88 HB3 -0.00 -0.02 0.13 -0.04 2.02 2.08 1whqA19 PRO 88 HG2 -0.00 0.08 -0.02 -0.04 2.03 2.05 1whqA19 PRO 88 HG3 -0.00 -0.01 0.08 -0.04 2.03 2.06 1whqA19 PRO 88 HD2 -0.00 0.07 0.17 -0.04 3.68 3.87 1whqA19 PRO 88 HD3 -0.00 0.11 0.18 -0.04 3.65 3.89 1whqA19 PRO 89 HA -0.01 0.14 0.39 -0.51 4.44 4.45 1whqA19 PRO 89 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 1whqA19 PRO 89 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1whqA19 PRO 89 HG2 -0.01 -0.06 0.13 -0.04 2.03 2.06 1whqA19 PRO 89 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 1whqA19 PRO 89 HD2 -0.01 0.08 0.24 -0.04 3.68 3.95 1whqA19 PRO 89 HD3 -0.01 0.17 0.19 -0.04 3.65 3.97 1whqA19 SER 90 H -0.01 0.11 -0.03 -0.55 8.46 7.99 1whqA19 SER 90 HA -0.01 0.09 0.78 -0.75 4.49 4.60 1whqA19 SER 90 HB2 -0.01 0.01 -0.00 -0.04 3.95 3.91 1whqA19 SER 90 HB3 -0.00 0.00 0.03 -0.04 3.93 3.92 1whqA19 GLY 91 H -0.00 0.13 0.14 -0.55 8.43 8.14 1whqA19 GLY 91 HA2 -0.00 0.04 0.28 -0.51 4.01 3.82 1whqA19 GLY 91 HA3 -0.00 0.20 0.38 -0.51 4.01 4.07 1whqA19 PRO 92 HA -0.00 0.01 0.50 -0.51 4.44 4.45 1whqA19 PRO 92 HB2 -0.00 0.06 -0.00 -0.04 2.28 2.30 1whqA19 PRO 92 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 1whqA19 PRO 92 HG2 -0.00 0.08 0.10 -0.04 2.03 2.17 1whqA19 PRO 92 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1whqA19 PRO 92 HD2 -0.00 0.18 0.17 -0.04 3.68 3.99 1whqA19 PRO 92 HD3 -0.00 0.12 0.17 -0.04 3.65 3.90 1whqA19 SER 93 H -0.00 0.14 0.23 -0.55 8.46 8.28 1whqA19 SER 93 HA -0.00 0.01 0.32 -0.75 4.49 4.07 1whqA19 SER 93 HB2 -0.00 0.05 -0.34 -0.04 3.95 3.62 1whqA19 SER 93 HB3 -0.00 0.05 0.22 -0.04 3.93 4.15 1whqA19 SER 94 H -0.00 0.03 -0.65 -0.55 8.46 7.30 1whqA19 SER 94 HA -0.01 0.24 0.83 -0.75 4.49 4.80 1whqA19 SER 94 HB2 -0.00 0.10 -0.32 -0.04 3.95 3.69 1whqA19 SER 94 HB3 -0.00 -0.19 -0.27 -0.04 3.93 3.43 1whqA19 GLY 95 H -0.00 0.02 0.01 -0.55 8.43 7.91 1whqA19 GLY 95 HA2 -0.01 -0.01 0.22 -0.51 4.01 3.70 1whqA19 GLY 95 HA3 -0.01 0.05 0.12 -0.51 4.01 3.66