============================================================================= 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 3.646 -7.524 -5.727 -99.200 -91.000 TYR 13 0.840 -7.855 -5.757 -4.210 -99.200 -91.000 TRP 15 1.040 1.583 -11.642 -1.619 -99.200 -91.000 TRP6 15 1.020 1.153 -11.414 0.689 -99.200 -91.000 TYR 25 0.840 -5.413 -0.203 0.575 -99.200 -91.000 PHE 38 1.000 -5.487 14.872 1.794 -99.200 -91.000 PHE 47 1.000 1.640 -10.664 7.125 -99.200 -91.000 TYR 49 0.840 6.349 -1.775 8.443 -99.200 -91.000 PHE 69 1.000 1.893 -5.340 4.674 -99.200 -91.000 TYR 72 0.840 6.389 -7.034 7.953 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whqA2 GLY -3 HA2 0.01 -0.04 0.14 -0.51 4.01 3.62 1whqA2 GLY -3 HA3 0.01 -0.12 0.24 -0.51 4.01 3.62 1whqA2 SER -2 H 0.01 0.03 0.09 -0.55 8.46 8.05 1whqA2 SER -2 HA 0.02 0.16 0.66 -0.75 4.49 4.57 1whqA2 SER -2 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 1whqA2 SER -2 HB3 0.02 -0.03 0.07 -0.04 3.93 3.95 1whqA2 SER -1 H 0.02 0.23 0.17 -0.55 8.46 8.34 1whqA2 SER -1 HA 0.01 0.03 0.47 -0.75 4.49 4.25 1whqA2 SER -1 HB2 0.02 -0.05 0.08 -0.04 3.95 3.95 1whqA2 SER -1 HB3 0.02 0.20 -0.33 -0.04 3.93 3.78 1whqA2 GLY 0 H 0.01 0.10 0.12 -0.55 8.43 8.12 1whqA2 GLY 0 HA2 0.02 0.05 0.50 -0.51 4.01 4.07 1whqA2 GLY 0 HA3 0.01 0.05 0.33 -0.51 4.01 3.89 1whqA2 SER 1 H 0.02 0.08 0.17 -0.55 8.46 8.19 1whqA2 SER 1 HA 0.04 0.05 0.46 -0.75 4.49 4.29 1whqA2 SER 1 HB2 0.03 0.01 0.08 -0.04 3.95 4.03 1whqA2 SER 1 HB3 0.04 -0.03 0.02 -0.04 3.93 3.93 1whqA2 SER 2 H 0.04 0.03 0.19 -0.55 8.46 8.17 1whqA2 SER 2 HA 0.01 0.25 0.90 -0.75 4.49 4.90 1whqA2 SER 2 HB2 -0.00 -0.02 -0.00 -0.04 3.95 3.88 1whqA2 SER 2 HB3 0.00 0.13 0.00 -0.04 3.93 4.03 1whqA2 GLY 3 H 0.05 0.05 0.18 -0.55 8.43 8.15 1whqA2 GLY 3 HA2 0.02 0.21 0.32 -0.51 4.01 4.05 1whqA2 GLY 3 HA3 0.02 0.04 0.49 -0.51 4.01 4.05 1whqA2 ILE 4 H 0.03 0.24 0.16 -0.55 8.25 8.12 1whqA2 ILE 4 HA 0.07 0.19 0.53 -0.75 4.18 4.21 1whqA2 ILE 4 HB -0.00 0.08 0.10 -0.04 1.89 2.03 1whqA2 ILE 4 HG12 0.03 0.01 -0.03 -0.04 1.49 1.46 1whqA2 ILE 4 HG13 0.11 -0.11 0.04 -0.04 1.21 1.21 1whqA2 ILE 4 HG23 0.05 -0.06 0.05 -0.04 0.93 0.92 1whqA2 ILE 4 HD13 -0.19 0.03 0.04 -0.04 0.88 0.71 1whqA2 LYS 5 H 0.05 0.05 -0.17 -0.55 8.42 7.80 1whqA2 LYS 5 HA 0.11 0.11 0.35 -0.75 4.32 4.14 1whqA2 LYS 5 HB2 -0.01 -0.01 0.03 -0.04 1.87 1.83 1whqA2 LYS 5 HB3 -0.01 -0.00 -0.03 -0.04 1.79 1.71 1whqA2 LYS 5 HG2 -0.09 0.03 -0.05 -0.04 1.46 1.31 1whqA2 LYS 5 HG3 -0.19 0.02 -0.11 -0.04 1.46 1.14 1whqA2 LYS 5 HD2 -0.16 0.02 -0.16 -0.04 1.69 1.35 1whqA2 LYS 5 HD3 -0.01 -0.05 -0.26 -0.04 1.68 1.32 1whqA2 LYS 5 HE2 -0.58 0.00 -0.08 -0.04 2.99 2.29 1whqA2 LYS 5 HE3 -0.60 0.00 -0.09 -0.04 2.99 2.26 1whqA2 ASN 6 H 0.09 0.01 -0.23 -0.55 8.53 7.86 1whqA2 ASN 6 HA 0.18 0.09 0.33 -0.75 4.76 4.61 1whqA2 ASN 6 HB2 0.09 -0.15 0.14 -0.04 2.88 2.91 1whqA2 ASN 6 HB3 0.13 0.11 0.05 -0.04 2.79 3.04 1whqA2 ASN 6 HD21 0.11 0.00 -0.07 -0.04 7.03 7.02 1whqA2 ASN 6 HD22 0.09 0.08 -0.04 -0.04 7.74 7.83 1whqA2 PHE 7 H 0.27 0.11 -0.47 -0.55 8.34 7.69 1whqA2 PHE 7 HA 0.11 0.07 0.38 -0.75 4.62 4.42 1whqA2 PHE 7 HB2 0.06 0.01 0.14 -0.04 3.15 3.32 1whqA2 PHE 7 HB3 0.06 0.14 0.21 -0.04 3.06 3.43 1whqA2 PHE 7 HD2 0.04 -0.00 -0.08 -0.04 7.28 7.19 1whqA2 PHE 7 HE2 -0.08 0.04 -0.26 -0.04 7.38 7.04 1whqA2 PHE 7 HZ -0.04 -0.03 -0.19 -0.04 7.32 7.02 1whqA2 LEU 8 H 0.36 0.45 -0.02 -0.55 8.37 8.61 1whqA2 LEU 8 HA 0.18 0.03 0.36 -0.75 4.35 4.17 1whqA2 LEU 8 HB2 0.26 0.00 0.07 -0.04 1.64 1.93 1whqA2 LEU 8 HB3 0.26 0.01 0.17 -0.04 1.64 2.04 1whqA2 LEU 8 HG 0.20 0.04 -0.29 -0.04 1.64 1.55 1whqA2 LEU 8 HD13 0.21 -0.00 -0.07 -0.04 0.93 1.03 1whqA2 LEU 8 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.89 1whqA2 TYR 9 H 0.32 0.48 -0.02 -0.55 8.29 8.51 1whqA2 TYR 9 HA 0.14 0.01 0.31 -0.75 4.56 4.27 1whqA2 TYR 9 HB2 0.12 -0.03 0.06 -0.04 3.06 3.17 1whqA2 TYR 9 HB3 0.08 0.01 0.08 -0.04 2.98 3.11 1whqA2 TYR 9 HD2 0.09 -0.01 -0.01 -0.04 7.15 7.18 1whqA2 TYR 9 HE2 0.04 0.02 -0.02 -0.04 6.85 6.86 1whqA2 ALA 10 H 0.14 0.48 -0.27 -0.55 8.40 8.21 1whqA2 ALA 10 HA -0.21 -0.01 0.41 -0.75 4.34 3.79 1whqA2 ALA 10 HB3 -0.01 0.07 0.13 -0.04 1.41 1.55 1whqA2 TRP 11 H 0.04 0.66 0.04 -0.55 7.97 8.16 1whqA2 TRP 11 HA -0.17 -0.03 0.38 -0.75 4.62 4.05 1whqA2 TRP 11 HB2 -0.53 0.02 0.11 -0.04 3.23 2.79 1whqA2 TRP 11 HB3 -0.15 0.02 0.19 -0.04 3.23 3.25 1whqA2 TRP 11 HD1 -0.17 -0.03 -0.00 -0.04 7.22 6.98 1whqA2 TRP 11 HE1 0.01 0.08 -0.01 -0.04 10.20 10.25 1whqA2 TRP 11 HE3 0.05 0.01 -0.19 -0.04 7.59 7.42 1whqA2 TRP 11 HZ2 0.09 0.09 -0.07 -0.04 7.44 7.51 1whqA2 TRP 11 HZ3 0.17 -0.02 -0.10 -0.04 7.13 7.14 1whqA2 TRP 11 HH2 0.25 0.01 -0.07 -0.04 7.19 7.34 1whqA2 CYS 12 H 0.36 0.74 -0.09 -0.55 8.50 8.97 1whqA2 CYS 12 HA -0.00 -0.01 0.31 -0.75 4.58 4.13 1whqA2 CYS 12 HB2 0.31 -0.01 -0.02 -0.04 2.97 3.21 1whqA2 CYS 12 HB3 0.09 0.14 -0.07 -0.04 2.97 3.08 1whqA2 GLY 13 H -0.14 0.57 -0.14 -0.55 8.43 8.17 1whqA2 GLY 13 HA2 -0.15 0.13 0.56 -0.51 4.01 4.04 1whqA2 GLY 13 HA3 -0.25 0.01 0.40 -0.51 4.01 3.67 1whqA2 LYS 14 H -0.22 0.72 -0.07 -0.55 8.42 8.30 1whqA2 LYS 14 HA -0.15 -0.03 0.43 -0.75 4.32 3.82 1whqA2 LYS 14 HB2 -0.35 0.23 0.19 -0.04 1.87 1.90 1whqA2 LYS 14 HB3 -0.22 -0.08 0.05 -0.04 1.79 1.50 1whqA2 LYS 14 HG2 -0.14 0.10 0.02 -0.04 1.46 1.40 1whqA2 LYS 14 HG3 -0.13 -0.07 -0.03 -0.04 1.46 1.18 1whqA2 LYS 14 HD2 -0.11 0.01 0.07 -0.04 1.69 1.63 1whqA2 LYS 14 HD3 -0.08 -0.04 0.00 -0.04 1.68 1.52 1whqA2 LYS 14 HE2 -0.06 -0.04 0.00 -0.04 2.99 2.86 1whqA2 LYS 14 HE3 -0.11 0.03 0.02 -0.04 2.99 2.89 1whqA2 ARG 15 H -0.35 0.39 -0.46 -0.55 8.46 7.48 1whqA2 ARG 15 HA -0.21 0.10 0.70 -0.75 4.34 4.18 1whqA2 ARG 15 HB2 -0.35 0.05 0.05 -0.04 1.90 1.60 1whqA2 ARG 15 HB3 -0.25 -0.06 0.14 -0.04 1.80 1.58 1whqA2 ARG 15 HG2 -0.53 -0.04 -0.07 -0.04 1.67 0.99 1whqA2 ARG 15 HG3 -0.98 0.25 0.02 -0.04 1.67 0.92 1whqA2 ARG 15 HD2 -2.62 -0.03 -0.08 -0.04 3.22 0.45 1whqA2 ARG 15 HD3 -0.98 -0.03 -0.04 -0.04 3.22 2.13 1whqA2 LYS 16 H -0.14 0.47 -0.55 -0.55 8.42 7.64 1whqA2 LYS 16 HA -0.08 0.04 0.36 -0.75 4.32 3.89 1whqA2 LYS 16 HB2 -0.07 0.20 -0.05 -0.04 1.87 1.92 1whqA2 LYS 16 HB3 -0.05 -0.10 0.23 -0.04 1.79 1.83 1whqA2 LYS 16 HG2 -0.05 -0.08 -0.00 -0.04 1.46 1.29 1whqA2 LYS 16 HG3 -0.06 0.02 0.03 -0.04 1.46 1.41 1whqA2 LYS 16 HD2 -0.07 -0.02 -0.03 -0.04 1.69 1.53 1whqA2 LYS 16 HD3 -0.10 -0.05 -0.39 -0.04 1.68 1.10 1whqA2 LYS 16 HE2 -0.07 0.00 -0.05 -0.04 2.99 2.83 1whqA2 LYS 16 HE3 -0.06 0.05 -0.11 -0.04 2.99 2.82 1whqA2 MET 17 H -0.09 0.35 0.09 -0.55 8.47 8.28 1whqA2 MET 17 HA -0.00 0.12 0.81 -0.75 4.52 4.69 1whqA2 MET 17 HB2 -0.00 0.18 -0.05 -0.04 2.15 2.23 1whqA2 MET 17 HB3 0.07 -0.16 -0.04 -0.04 2.03 1.85 1whqA2 MET 17 HG2 0.01 0.08 -0.08 -0.04 2.63 2.59 1whqA2 MET 17 HG3 -0.02 0.16 -0.34 -0.04 2.56 2.31 1whqA2 MET 17 HE3 0.33 -0.01 -0.05 -0.04 2.10 2.33 1whqA2 THR 18 H 0.02 0.14 0.04 -0.55 8.28 7.93 1whqA2 THR 18 HA 0.06 0.21 0.80 -0.75 4.39 4.71 1whqA2 THR 18 HB 0.03 -0.05 0.11 -0.04 4.32 4.36 1whqA2 THR 18 HG23 0.11 0.00 -0.04 -0.04 1.22 1.25 1whqA2 PRO 19 HA -0.15 0.17 0.52 -0.51 4.44 4.47 1whqA2 PRO 19 HB2 -0.48 0.01 -0.11 -0.04 2.28 1.66 1whqA2 PRO 19 HB3 -0.17 0.01 -0.01 -0.04 2.02 1.81 1whqA2 PRO 19 HG2 0.25 -0.00 0.02 -0.04 2.03 2.26 1whqA2 PRO 19 HG3 0.18 0.01 -0.07 -0.04 2.03 2.11 1whqA2 PRO 19 HD2 0.20 0.14 0.18 -0.04 3.68 4.16 1whqA2 PRO 19 HD3 0.09 0.14 -0.07 -0.04 3.65 3.76 1whqA2 ALA 20 H -0.28 0.28 0.33 -0.55 8.40 8.18 1whqA2 ALA 20 HA -0.14 0.18 0.92 -0.75 4.34 4.54 1whqA2 ALA 20 HB3 -0.09 0.01 0.08 -0.04 1.41 1.36 1whqA2 TYR 21 H 0.04 0.21 0.17 -0.55 8.29 8.16 1whqA2 TYR 21 HA -0.04 0.30 1.00 -0.75 4.56 5.06 1whqA2 TYR 21 HB2 -0.04 -0.01 0.07 -0.04 3.06 3.04 1whqA2 TYR 21 HB3 -0.04 -0.04 -0.05 -0.04 2.98 2.81 1whqA2 TYR 21 HD2 -0.04 0.02 -0.11 -0.04 7.15 6.98 1whqA2 TYR 21 HE2 -0.01 0.02 -0.12 -0.04 6.85 6.70 1whqA2 GLU 22 H 0.05 0.42 0.21 -0.55 8.60 8.73 1whqA2 GLU 22 HA 0.02 0.10 0.85 -0.75 4.29 4.50 1whqA2 GLU 22 HB2 -0.00 0.02 -0.17 -0.04 2.09 1.89 1whqA2 GLU 22 HB3 -0.00 0.01 0.08 -0.04 1.99 2.03 1whqA2 GLU 22 HG2 0.00 0.07 -0.20 -0.04 2.34 2.17 1whqA2 GLU 22 HG3 -0.00 -0.01 0.08 -0.04 2.34 2.37 1whqA2 ILE 23 H -0.01 0.13 0.15 -0.55 8.25 7.97 1whqA2 ILE 23 HA 0.02 0.31 0.89 -0.75 4.18 4.66 1whqA2 ILE 23 HB -0.11 -0.02 0.02 -0.04 1.89 1.75 1whqA2 ILE 23 HG12 -0.08 -0.03 -0.11 -0.04 1.49 1.23 1whqA2 ILE 23 HG13 -0.00 -0.00 -0.23 -0.04 1.21 0.94 1whqA2 ILE 23 HG23 -0.04 0.01 -0.21 -0.04 0.93 0.65 1whqA2 ILE 23 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.66 1whqA2 ARG 24 H 0.08 0.43 0.33 -0.55 8.46 8.75 1whqA2 ARG 24 HA 0.06 0.18 0.95 -0.75 4.34 4.78 1whqA2 ARG 24 HB2 0.03 0.06 -0.08 -0.04 1.90 1.87 1whqA2 ARG 24 HB3 0.05 -0.07 0.03 -0.04 1.80 1.77 1whqA2 ARG 24 HG2 0.04 0.08 -0.03 -0.04 1.67 1.72 1whqA2 ARG 24 HG3 0.04 -0.03 0.16 -0.04 1.67 1.79 1whqA2 ARG 24 HD2 0.02 0.02 -0.04 -0.04 3.22 3.18 1whqA2 ARG 24 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 1whqA2 ALA 25 H 0.08 0.18 0.18 -0.55 8.40 8.29 1whqA2 ALA 25 HA 0.16 0.32 1.10 -0.75 4.34 5.17 1whqA2 ALA 25 HB3 0.11 0.00 0.10 -0.04 1.41 1.59 1whqA2 VAL 26 H -0.03 0.54 0.32 -0.55 8.24 8.52 1whqA2 VAL 26 HA -0.00 0.17 0.83 -0.75 4.13 4.37 1whqA2 VAL 26 HB -0.01 -0.09 0.10 -0.04 2.12 2.08 1whqA2 VAL 26 HG13 0.02 0.05 -0.35 -0.04 0.97 0.65 1whqA2 VAL 26 HG23 -0.02 0.01 -0.24 -0.04 0.95 0.66 1whqA2 GLY 27 H -0.02 0.03 0.10 -0.55 8.43 8.00 1whqA2 GLY 27 HA2 -0.03 -0.12 0.42 -0.51 4.01 3.78 1whqA2 GLY 27 HA3 -0.05 0.37 0.68 -0.51 4.01 4.50 1whqA2 ASN 28 H -0.03 0.03 0.16 -0.55 8.53 8.15 1whqA2 ASN 28 HA -0.02 0.08 0.37 -0.75 4.76 4.44 1whqA2 ASN 28 HB2 -0.02 -0.02 0.13 -0.04 2.88 2.92 1whqA2 ASN 28 HB3 -0.02 -0.09 0.09 -0.04 2.79 2.74 1whqA2 ASN 28 HD21 -0.01 -0.04 0.07 -0.04 7.03 7.01 1whqA2 ASN 28 HD22 -0.01 0.04 0.03 -0.04 7.74 7.76 1whqA2 LYS 29 H -0.02 0.10 0.11 -0.55 8.42 8.06 1whqA2 LYS 29 HA -0.02 0.12 0.26 -0.75 4.32 3.93 1whqA2 LYS 29 HB2 -0.01 0.02 0.12 -0.04 1.87 1.96 1whqA2 LYS 29 HB3 -0.01 -0.09 0.10 -0.04 1.79 1.74 1whqA2 LYS 29 HG2 -0.01 0.05 -0.25 -0.04 1.46 1.20 1whqA2 LYS 29 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 1whqA2 LYS 29 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.64 1whqA2 LYS 29 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 1whqA2 LYS 29 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 1whqA2 LYS 29 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.83 1whqA2 ASN 30 H -0.02 -0.03 -0.27 -0.55 8.53 7.66 1whqA2 ASN 30 HA -0.02 0.08 0.40 -0.75 4.76 4.46 1whqA2 ASN 30 HB2 -0.01 -0.04 0.07 -0.04 2.88 2.86 1whqA2 ASN 30 HB3 -0.02 -0.04 0.02 -0.04 2.79 2.71 1whqA2 ASN 30 HD21 -0.02 0.01 -0.24 -0.04 7.03 6.74 1whqA2 ASN 30 HD22 -0.01 0.00 -0.05 -0.04 7.74 7.64 1whqA2 ARG 31 H -0.03 -0.08 -0.27 -0.55 8.46 7.53 1whqA2 ARG 31 HA -0.05 0.15 0.76 -0.75 4.34 4.45 1whqA2 ARG 31 HB2 -0.04 0.01 0.06 -0.04 1.90 1.90 1whqA2 ARG 31 HB3 -0.03 0.01 0.03 -0.04 1.80 1.77 1whqA2 ARG 31 HG2 -0.02 -0.03 0.05 -0.04 1.67 1.63 1whqA2 ARG 31 HG3 -0.03 -0.06 0.17 -0.04 1.67 1.71 1whqA2 ARG 31 HD2 -0.02 0.07 0.03 -0.04 3.22 3.26 1whqA2 ARG 31 HD3 -0.02 -0.03 0.08 -0.04 3.22 3.21 1whqA2 GLN 32 H -0.08 0.22 0.02 -0.55 8.47 8.08 1whqA2 GLN 32 HA -0.13 0.31 0.71 -0.75 4.36 4.50 1whqA2 GLN 32 HB2 -0.11 0.11 -0.00 -0.04 2.15 2.10 1whqA2 GLN 32 HB3 -0.16 -0.07 0.11 -0.04 2.02 1.86 1whqA2 GLN 32 HG2 -0.61 -0.04 -0.23 -0.04 2.40 1.47 1whqA2 GLN 32 HG3 -0.28 0.05 0.08 -0.04 2.39 2.20 1whqA2 GLN 32 HE21 -0.05 0.02 -0.00 -0.04 6.97 6.89 1whqA2 GLN 32 HE22 0.07 -0.05 -0.01 -0.04 7.69 7.66 1whqA2 LYS 33 H -0.23 0.57 0.36 -0.55 8.42 8.57 1whqA2 LYS 33 HA -0.27 0.14 0.79 -0.75 4.32 4.22 1whqA2 LYS 33 HB2 -0.09 0.03 -0.34 -0.04 1.87 1.43 1whqA2 LYS 33 HB3 -0.07 -0.08 -0.17 -0.04 1.79 1.43 1whqA2 LYS 33 HG2 -0.02 -0.03 -0.07 -0.04 1.46 1.30 1whqA2 LYS 33 HG3 -0.06 0.02 -0.10 -0.04 1.46 1.28 1whqA2 LYS 33 HD2 -0.02 -0.02 -0.15 -0.04 1.69 1.45 1whqA2 LYS 33 HD3 -0.01 -0.03 -0.17 -0.04 1.68 1.43 1whqA2 LYS 33 HE2 -0.03 -0.03 -0.13 -0.04 2.99 2.76 1whqA2 LYS 33 HE3 -0.05 0.06 -0.19 -0.04 2.99 2.77 1whqA2 PHE 34 H -0.02 0.50 0.25 -0.55 8.34 8.52 1whqA2 PHE 34 HA 0.00 0.45 1.16 -0.75 4.62 5.48 1whqA2 PHE 34 HB2 -0.00 0.02 -0.05 -0.04 3.15 3.07 1whqA2 PHE 34 HB3 -0.00 -0.07 -0.09 -0.04 3.06 2.86 1whqA2 PHE 34 HD2 -0.00 0.08 -0.18 -0.04 7.28 7.14 1whqA2 PHE 34 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.29 1whqA2 PHE 34 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.23 1whqA2 MET 35 H 0.15 0.55 0.24 -0.55 8.47 8.86 1whqA2 MET 35 HA 0.07 0.21 0.99 -0.75 4.52 5.04 1whqA2 MET 35 HB2 0.05 -0.04 0.10 -0.04 2.15 2.22 1whqA2 MET 35 HB3 0.03 0.06 -0.04 -0.04 2.03 2.04 1whqA2 MET 35 HG2 0.03 -0.00 -0.16 -0.04 2.63 2.46 1whqA2 MET 35 HG3 0.03 -0.01 -0.16 -0.04 2.56 2.38 1whqA2 MET 35 HE3 0.01 0.00 -0.10 -0.04 2.10 1.98 1whqA2 CYS 36 H 0.05 0.71 0.41 -0.55 8.50 9.12 1whqA2 CYS 36 HA 0.04 0.37 1.07 -0.75 4.58 5.30 1whqA2 CYS 36 HB2 0.04 -0.07 -0.16 -0.04 2.97 2.74 1whqA2 CYS 36 HB3 0.05 0.03 -0.08 -0.04 2.97 2.94 1whqA2 GLU 37 H 0.02 0.50 0.32 -0.55 8.60 8.89 1whqA2 GLU 37 HA -0.01 0.32 1.12 -0.75 4.29 4.96 1whqA2 GLU 37 HB2 -0.06 0.08 -0.02 -0.04 2.09 2.05 1whqA2 GLU 37 HB3 -0.02 -0.06 -0.13 -0.04 1.99 1.74 1whqA2 GLU 37 HG2 -0.01 0.04 0.01 -0.04 2.34 2.33 1whqA2 GLU 37 HG3 -0.03 -0.04 -0.02 -0.04 2.34 2.21 1whqA2 VAL 38 H -0.08 0.71 0.26 -0.55 8.24 8.58 1whqA2 VAL 38 HA -0.23 0.45 1.11 -0.75 4.13 4.71 1whqA2 VAL 38 HB -0.16 -0.06 -0.11 -0.04 2.12 1.76 1whqA2 VAL 38 HG13 -0.15 0.03 -0.02 -0.04 0.97 0.78 1whqA2 VAL 38 HG23 -0.53 0.04 -0.09 -0.04 0.95 0.33 1whqA2 ARG 39 H -0.27 0.28 0.27 -0.55 8.46 8.20 1whqA2 ARG 39 HA -0.16 0.20 0.86 -0.75 4.34 4.49 1whqA2 ARG 39 HB2 -0.09 -0.05 0.02 -0.04 1.90 1.75 1whqA2 ARG 39 HB3 -0.05 0.07 -0.06 -0.04 1.80 1.72 1whqA2 ARG 39 HG2 -0.08 0.13 -0.18 -0.04 1.67 1.49 1whqA2 ARG 39 HG3 -0.10 -0.07 -0.51 -0.04 1.67 0.95 1whqA2 ARG 39 HD2 -0.05 -0.01 -0.13 -0.04 3.22 3.00 1whqA2 ARG 39 HD3 -0.05 -0.03 -0.11 -0.04 3.22 2.99 1whqA2 VAL 40 H -0.01 0.32 0.06 -0.55 8.24 8.07 1whqA2 VAL 40 HA 0.00 0.12 0.94 -0.75 4.13 4.44 1whqA2 VAL 40 HB 0.32 0.00 0.05 -0.04 2.12 2.45 1whqA2 VAL 40 HG13 0.43 0.01 -0.08 -0.04 0.97 1.30 1whqA2 VAL 40 HG23 -0.56 -0.01 -0.31 -0.04 0.95 0.02 1whqA2 GLU 41 H 0.07 0.12 0.10 -0.55 8.60 8.35 1whqA2 GLU 41 HA 0.05 0.04 0.36 -0.75 4.29 3.99 1whqA2 GLU 41 HB2 0.03 0.01 0.15 -0.04 2.09 2.23 1whqA2 GLU 41 HB3 0.04 0.05 0.06 -0.04 1.99 2.10 1whqA2 GLU 41 HG2 -0.01 0.04 -0.05 -0.04 2.34 2.28 1whqA2 GLU 41 HG3 0.01 -0.05 0.10 -0.04 2.34 2.36 1whqA2 GLY 42 H 0.00 0.11 0.13 -0.55 8.43 8.13 1whqA2 GLY 42 HA2 -0.11 -0.03 0.40 -0.51 4.01 3.76 1whqA2 GLY 42 HA3 -0.30 0.18 0.70 -0.51 4.01 4.08 1whqA2 PHE 43 H 0.17 0.47 -0.51 -0.55 8.34 7.92 1whqA2 PHE 43 HA 0.17 0.11 0.78 -0.75 4.62 4.92 1whqA2 PHE 43 HB2 0.29 0.10 0.00 -0.04 3.15 3.50 1whqA2 PHE 43 HB3 0.20 -0.14 0.09 -0.04 3.06 3.17 1whqA2 PHE 43 HD2 0.36 0.05 -0.07 -0.04 7.28 7.58 1whqA2 PHE 43 HE2 0.31 0.01 -0.06 -0.04 7.38 7.60 1whqA2 PHE 43 HZ 0.46 0.02 -0.05 -0.04 7.32 7.71 1whqA2 ASN 44 H 0.24 0.03 0.17 -0.55 8.53 8.43 1whqA2 ASN 44 HA 0.08 0.20 0.81 -0.75 4.76 5.10 1whqA2 ASN 44 HB2 0.11 -0.06 0.14 -0.04 2.88 3.03 1whqA2 ASN 44 HB3 0.07 -0.00 0.00 -0.04 2.79 2.82 1whqA2 ASN 44 HD21 0.11 -0.02 0.03 -0.04 7.03 7.10 1whqA2 ASN 44 HD22 0.07 0.03 -0.01 -0.04 7.74 7.78 1whqA2 TYR 45 H -0.06 -0.04 0.13 -0.55 8.29 7.77 1whqA2 TYR 45 HA -0.12 0.06 0.42 -0.75 4.56 4.16 1whqA2 TYR 45 HB2 -0.43 0.00 0.12 -0.04 3.06 2.71 1whqA2 TYR 45 HB3 -1.52 -0.01 0.05 -0.04 2.98 1.46 1whqA2 TYR 45 HD2 -0.26 -0.02 -0.10 -0.04 7.15 6.74 1whqA2 TYR 45 HE2 -0.00 0.01 -0.15 -0.04 6.85 6.66 1whqA2 ALA 46 H -0.82 0.15 0.16 -0.55 8.40 7.35 1whqA2 ALA 46 HA -0.01 0.10 0.95 -0.75 4.34 4.62 1whqA2 ALA 46 HB3 -0.15 -0.03 0.07 -0.04 1.41 1.27 1whqA2 GLY 47 H 0.14 0.14 0.12 -0.55 8.43 8.28 1whqA2 GLY 47 HA2 0.03 -0.01 0.41 -0.51 4.01 3.93 1whqA2 GLY 47 HA3 0.14 0.12 0.42 -0.51 4.01 4.19 1whqA2 MET 48 H 0.01 0.14 0.29 -0.55 8.47 8.37 1whqA2 MET 48 HA -0.00 0.30 1.18 -0.75 4.52 5.24 1whqA2 MET 48 HB2 -0.00 -0.02 0.01 -0.04 2.15 2.09 1whqA2 MET 48 HB3 -0.05 0.07 -0.02 -0.04 2.03 1.98 1whqA2 MET 48 HG2 -0.02 0.02 0.14 -0.04 2.63 2.74 1whqA2 MET 48 HG3 0.03 -0.04 0.05 -0.04 2.56 2.56 1whqA2 MET 48 HE3 0.04 -0.01 -0.02 -0.04 2.10 2.07 1whqA2 GLY 49 H 0.03 0.80 0.37 -0.55 8.43 9.08 1whqA2 GLY 49 HA2 0.04 0.14 0.84 -0.51 4.01 4.52 1whqA2 GLY 49 HA3 0.04 -0.03 0.29 -0.51 4.01 3.80 1whqA2 ASN 50 H 0.03 0.21 0.16 -0.55 8.53 8.38 1whqA2 ASN 50 HA 0.05 0.26 1.11 -0.75 4.76 5.42 1whqA2 ASN 50 HB2 0.02 0.02 -0.04 -0.04 2.88 2.84 1whqA2 ASN 50 HB3 0.02 0.01 -0.03 -0.04 2.79 2.76 1whqA2 ASN 50 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.99 1whqA2 ASN 50 HD22 0.01 0.03 0.05 -0.04 7.74 7.79 1whqA2 SER 51 H 0.07 0.61 0.33 -0.55 8.46 8.93 1whqA2 SER 51 HA 0.03 0.18 0.69 -0.75 4.49 4.64 1whqA2 SER 51 HB2 0.06 0.01 -0.08 -0.04 3.95 3.90 1whqA2 SER 51 HB3 0.05 -0.24 0.12 -0.04 3.93 3.82 1whqA2 THR 52 H 0.03 0.14 0.20 -0.55 8.28 8.10 1whqA2 THR 52 HA -0.04 0.19 0.71 -0.75 4.39 4.50 1whqA2 THR 52 HB -0.01 0.07 0.12 -0.04 4.32 4.46 1whqA2 THR 52 HG23 -0.02 0.03 0.05 -0.04 1.22 1.24 1whqA2 ASN 53 H 0.09 -0.02 0.02 -0.55 8.53 8.07 1whqA2 ASN 53 HA 0.18 0.30 0.92 -0.75 4.76 5.41 1whqA2 ASN 53 HB2 0.04 -0.19 0.06 -0.04 2.88 2.75 1whqA2 ASN 53 HB3 0.04 0.03 0.08 -0.04 2.79 2.91 1whqA2 ASN 53 HD21 0.02 -0.05 0.03 -0.04 7.03 6.99 1whqA2 ASN 53 HD22 0.02 0.10 0.00 -0.04 7.74 7.82 1whqA2 LYS 54 H 0.02 0.25 0.11 -0.55 8.42 8.24 1whqA2 LYS 54 HA -0.09 0.14 0.30 -0.75 4.32 3.91 1whqA2 LYS 54 HB2 -0.10 -0.06 0.13 -0.04 1.87 1.80 1whqA2 LYS 54 HB3 -0.14 0.06 -0.03 -0.04 1.79 1.64 1whqA2 LYS 54 HG2 -0.43 0.00 0.05 -0.04 1.46 1.05 1whqA2 LYS 54 HG3 -0.27 0.06 0.02 -0.04 1.46 1.23 1whqA2 LYS 54 HD2 -0.30 0.01 -0.03 -0.04 1.69 1.32 1whqA2 LYS 54 HD3 -0.53 -0.02 -0.06 -0.04 1.68 1.02 1whqA2 LYS 54 HE2 -0.71 0.02 -0.09 -0.04 2.99 2.17 1whqA2 LYS 54 HE3 -1.89 0.04 -0.06 -0.04 2.99 1.04 1whqA2 LYS 55 H -0.03 0.12 -0.09 -0.55 8.42 7.86 1whqA2 LYS 55 HA -0.06 0.11 0.33 -0.75 4.32 3.94 1whqA2 LYS 55 HB2 -0.04 0.06 0.08 -0.04 1.87 1.94 1whqA2 LYS 55 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.72 1whqA2 LYS 55 HG2 -0.02 0.06 -0.05 -0.04 1.46 1.40 1whqA2 LYS 55 HG3 -0.03 -0.03 -0.19 -0.04 1.46 1.17 1whqA2 LYS 55 HD2 -0.07 -0.02 0.00 -0.04 1.69 1.57 1whqA2 LYS 55 HD3 -0.05 0.05 -0.01 -0.04 1.68 1.63 1whqA2 LYS 55 HE2 -0.04 0.05 -0.04 -0.04 2.99 2.92 1whqA2 LYS 55 HE3 -0.05 -0.07 -0.05 -0.04 2.99 2.77 1whqA2 ASP 56 H 0.01 0.04 -0.28 -0.55 8.40 7.62 1whqA2 ASP 56 HA 0.00 0.06 0.33 -0.75 4.63 4.27 1whqA2 ASP 56 HB2 0.02 -0.02 0.10 -0.04 2.71 2.78 1whqA2 ASP 56 HB3 0.04 -0.01 0.09 -0.04 2.70 2.78 1whqA2 ALA 57 H 0.04 0.60 -0.19 -0.55 8.40 8.31 1whqA2 ALA 57 HA 0.04 -0.03 0.16 -0.75 4.34 3.75 1whqA2 ALA 57 HB3 0.07 0.09 0.02 -0.04 1.41 1.54 1whqA2 GLN 58 H -0.01 0.54 -0.30 -0.55 8.47 8.15 1whqA2 GLN 58 HA 0.01 0.00 0.30 -0.75 4.36 3.92 1whqA2 GLN 58 HB2 -0.09 0.20 0.17 -0.04 2.15 2.38 1whqA2 GLN 58 HB3 -0.20 -0.07 -0.05 -0.04 2.02 1.66 1whqA2 GLN 58 HG2 -0.10 -0.05 -0.07 -0.04 2.40 2.15 1whqA2 GLN 58 HG3 -0.07 0.24 -0.02 -0.04 2.39 2.50 1whqA2 GLN 58 HE21 -0.09 -0.04 -0.50 -0.04 6.97 6.30 1whqA2 GLN 58 HE22 -0.12 0.00 -0.12 -0.04 7.69 7.42 1whqA2 SER 59 H -0.02 0.56 -0.11 -0.55 8.46 8.34 1whqA2 SER 59 HA 0.01 -0.12 0.35 -0.75 4.49 3.97 1whqA2 SER 59 HB2 0.00 0.23 0.19 -0.04 3.95 4.34 1whqA2 SER 59 HB3 0.01 -0.04 -0.01 -0.04 3.93 3.85 1whqA2 ASN 60 H 0.02 0.49 -0.25 -0.55 8.53 8.25 1whqA2 ASN 60 HA 0.03 0.01 0.40 -0.75 4.76 4.45 1whqA2 ASN 60 HB2 0.04 0.13 0.12 -0.04 2.88 3.12 1whqA2 ASN 60 HB3 0.04 0.00 0.04 -0.04 2.79 2.83 1whqA2 ASN 60 HD21 0.03 -0.04 -0.07 -0.04 7.03 6.91 1whqA2 ASN 60 HD22 0.02 0.00 -0.02 -0.04 7.74 7.70 1whqA2 ALA 61 H 0.05 0.64 -0.11 -0.55 8.40 8.44 1whqA2 ALA 61 HA 0.06 -0.04 -0.20 -0.75 4.34 3.41 1whqA2 ALA 61 HB3 0.10 0.05 -0.13 -0.04 1.41 1.39 1whqA2 ALA 62 H 0.12 0.47 -0.32 -0.55 8.40 8.13 1whqA2 ALA 62 HA 0.17 0.00 0.31 -0.75 4.34 4.06 1whqA2 ALA 62 HB3 0.16 0.02 -0.03 -0.04 1.41 1.52 1whqA2 ARG 63 H 0.08 0.44 -0.10 -0.55 8.46 8.32 1whqA2 ARG 63 HA 0.04 -0.04 0.34 -0.75 4.34 3.93 1whqA2 ARG 63 HB2 0.03 0.00 0.16 -0.04 1.90 2.05 1whqA2 ARG 63 HB3 0.04 0.10 0.18 -0.04 1.80 2.08 1whqA2 ARG 63 HG2 0.00 0.01 -0.02 -0.04 1.67 1.62 1whqA2 ARG 63 HG3 -0.00 -0.03 -0.10 -0.04 1.67 1.50 1whqA2 ARG 63 HD2 -0.04 -0.04 0.03 -0.04 3.22 3.12 1whqA2 ARG 63 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.12 1whqA2 ASP 64 H 0.09 0.65 -0.15 -0.55 8.40 8.44 1whqA2 ASP 64 HA 0.10 -0.01 0.37 -0.75 4.63 4.33 1whqA2 ASP 64 HB2 0.09 0.21 0.14 -0.04 2.71 3.11 1whqA2 ASP 64 HB3 0.14 -0.10 0.22 -0.04 2.70 2.91 1whqA2 PHE 65 H 0.25 0.48 -0.11 -0.55 8.34 8.41 1whqA2 PHE 65 HA 0.20 -0.03 0.36 -0.75 4.62 4.40 1whqA2 PHE 65 HB2 0.00 -0.05 0.18 -0.04 3.15 3.25 1whqA2 PHE 65 HB3 0.01 0.11 0.14 -0.04 3.06 3.28 1whqA2 PHE 65 HD2 -0.10 -0.09 -0.11 -0.04 7.28 6.93 1whqA2 PHE 65 HE2 -0.22 0.21 -0.06 -0.04 7.38 7.27 1whqA2 PHE 65 HZ -0.43 0.05 -0.06 -0.04 7.32 6.84 1whqA2 VAL 66 H 0.17 0.64 -0.03 -0.55 8.24 8.47 1whqA2 VAL 66 HA -0.09 -0.04 0.33 -0.75 4.13 3.58 1whqA2 VAL 66 HB -0.01 0.25 0.19 -0.04 2.12 2.50 1whqA2 VAL 66 HG13 -0.14 -0.03 -0.10 -0.04 0.97 0.65 1whqA2 VAL 66 HG23 0.14 -0.03 -0.04 -0.04 0.95 0.98 1whqA2 ASN 67 H -0.02 0.58 -0.24 -0.55 8.53 8.31 1whqA2 ASN 67 HA -0.10 -0.02 0.39 -0.75 4.76 4.28 1whqA2 ASN 67 HB2 -0.02 0.21 0.14 -0.04 2.88 3.17 1whqA2 ASN 67 HB3 -0.06 -0.07 0.08 -0.04 2.79 2.70 1whqA2 ASN 67 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 1whqA2 ASN 67 HD22 0.00 -0.05 -0.05 -0.04 7.74 7.59 1whqA2 TYR 68 H -0.07 0.53 -0.20 -0.55 8.29 8.00 1whqA2 TYR 68 HA -0.31 0.01 0.53 -0.75 4.56 4.04 1whqA2 TYR 68 HB2 -0.60 -0.04 0.08 -0.04 3.06 2.46 1whqA2 TYR 68 HB3 -0.49 0.22 0.17 -0.04 2.98 2.84 1whqA2 TYR 68 HD2 -0.70 0.04 -0.12 -0.04 7.15 6.33 1whqA2 TYR 68 HE2 -0.07 0.02 -0.01 -0.04 6.85 6.75 1whqA2 LEU 69 H -0.33 0.50 -0.14 -0.55 8.37 7.86 1whqA2 LEU 69 HA -0.46 0.06 0.44 -0.75 4.35 3.64 1whqA2 LEU 69 HB2 -0.40 0.17 0.14 -0.04 1.64 1.50 1whqA2 LEU 69 HB3 -0.54 -0.06 -0.07 -0.04 1.64 0.93 1whqA2 LEU 69 HG -0.86 0.02 -0.12 -0.04 1.64 0.63 1whqA2 LEU 69 HD13 -0.85 -0.01 -0.11 -0.04 0.93 -0.08 1whqA2 LEU 69 HD23 -0.70 -0.00 -0.06 -0.04 0.89 0.09 1whqA2 VAL 70 H -0.23 0.43 -0.25 -0.55 8.24 7.64 1whqA2 VAL 70 HA -0.12 0.15 0.80 -0.75 4.13 4.21 1whqA2 VAL 70 HB -0.12 0.09 0.15 -0.04 2.12 2.19 1whqA2 VAL 70 HG13 -0.07 -0.05 0.05 -0.04 0.97 0.86 1whqA2 VAL 70 HG23 -0.11 0.01 -0.12 -0.04 0.95 0.70 1whqA2 ARG 71 H -0.22 0.48 0.02 -0.55 8.46 8.19 1whqA2 ARG 71 HA -0.13 0.05 0.47 -0.75 4.34 3.98 1whqA2 ARG 71 HB2 -0.14 -0.05 0.12 -0.04 1.90 1.79 1whqA2 ARG 71 HB3 -0.17 0.16 0.22 -0.04 1.80 1.96 1whqA2 ARG 71 HG2 -0.45 0.14 0.24 -0.04 1.67 1.56 1whqA2 ARG 71 HG3 -0.32 0.03 -0.32 -0.04 1.67 1.02 1whqA2 ARG 71 HD2 -0.15 -0.03 0.00 -0.04 3.22 3.01 1whqA2 ARG 71 HD3 -0.20 -0.03 0.01 -0.04 3.22 2.97 1whqA2 ILE 72 H -0.34 0.28 -0.39 -0.55 8.25 7.24 1whqA2 ILE 72 HA -0.17 0.11 0.56 -0.75 4.18 3.93 1whqA2 ILE 72 HB -0.15 -0.02 0.11 -0.04 1.89 1.79 1whqA2 ILE 72 HG12 -0.42 0.08 0.08 -0.04 1.49 1.19 1whqA2 ILE 72 HG13 -0.13 -0.03 -0.25 -0.04 1.21 0.76 1whqA2 ILE 72 HG23 -0.72 0.04 0.05 -0.04 0.93 0.26 1whqA2 ILE 72 HD13 -0.29 -0.03 -0.03 -0.04 0.88 0.49 1whqA2 ASN 73 H -0.12 0.26 -0.77 -0.55 8.53 7.35 1whqA2 ASN 73 HA -0.04 0.06 0.27 -0.75 4.76 4.30 1whqA2 ASN 73 HB2 -0.04 -0.01 -0.26 -0.04 2.88 2.53 1whqA2 ASN 73 HB3 -0.01 0.19 0.29 -0.04 2.79 3.21 1whqA2 ASN 73 HD21 0.02 0.05 0.15 -0.04 7.03 7.21 1whqA2 ASN 73 HD22 0.01 -0.06 0.04 -0.04 7.74 7.69 1whqA2 GLU 74 H -0.07 0.37 0.07 -0.55 8.60 8.42 1whqA2 GLU 74 HA 0.12 0.17 0.82 -0.75 4.29 4.65 1whqA2 GLU 74 HB2 -0.05 0.13 0.15 -0.04 2.09 2.27 1whqA2 GLU 74 HB3 0.26 -0.07 0.01 -0.04 1.99 2.15 1whqA2 GLU 74 HG2 0.10 0.08 -0.27 -0.04 2.34 2.22 1whqA2 GLU 74 HG3 0.31 -0.05 -0.05 -0.04 2.34 2.51 1whqA2 VAL 75 H -0.05 0.26 0.14 -0.55 8.24 8.03 1whqA2 VAL 75 HA 0.12 0.15 0.76 -0.75 4.13 4.41 1whqA2 VAL 75 HB -0.17 -0.06 -0.24 -0.04 2.12 1.61 1whqA2 VAL 75 HG13 0.12 0.01 -0.22 -0.04 0.97 0.84 1whqA2 VAL 75 HG23 -0.51 -0.00 -0.33 -0.04 0.95 0.06 1whqA2 LYS 76 H 0.10 0.20 0.06 -0.55 8.42 8.23 1whqA2 LYS 76 HA 0.01 0.16 0.72 -0.75 4.32 4.46 1whqA2 LYS 76 HB2 0.07 -0.00 0.12 -0.04 1.87 2.01 1whqA2 LYS 76 HB3 0.03 -0.04 0.05 -0.04 1.79 1.78 1whqA2 LYS 76 HG2 0.05 0.01 -0.12 -0.04 1.46 1.36 1whqA2 LYS 76 HG3 0.05 0.04 -0.01 -0.04 1.46 1.50 1whqA2 LYS 76 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 1whqA2 LYS 76 HD3 0.01 0.04 -0.06 -0.04 1.68 1.63 1whqA2 LYS 76 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 1whqA2 LYS 76 HE3 0.03 0.06 -0.07 -0.04 2.99 2.97 1whqA2 SER 77 H -0.02 0.25 0.18 -0.55 8.46 8.32 1whqA2 SER 77 HA -0.07 0.07 0.32 -0.75 4.49 4.06 1whqA2 SER 77 HB2 -0.05 0.04 0.11 -0.04 3.95 4.01 1whqA2 SER 77 HB3 -0.03 -0.04 0.11 -0.04 3.93 3.93 1whqA2 GLU 78 H 0.01 0.01 -0.37 -0.55 8.60 7.70 1whqA2 GLU 78 HA 0.00 0.06 0.27 -0.75 4.29 3.86 1whqA2 GLU 78 HB2 0.03 -0.06 -0.03 -0.04 2.09 1.99 1whqA2 GLU 78 HB3 0.03 0.05 -0.05 -0.04 1.99 1.97 1whqA2 GLU 78 HG2 0.01 -0.06 0.02 -0.04 2.34 2.27 1whqA2 GLU 78 HG3 0.02 0.01 -0.00 -0.04 2.34 2.32 1whqA2 GLU 79 H 0.07 0.43 -0.50 -0.55 8.60 8.05 1whqA2 GLU 79 HA 0.14 0.07 0.59 -0.75 4.29 4.33 1whqA2 GLU 79 HB2 0.31 0.05 0.04 -0.04 2.09 2.46 1whqA2 GLU 79 HB3 0.37 -0.04 0.01 -0.04 1.99 2.29 1whqA2 GLU 79 HG2 0.11 -0.10 -0.07 -0.04 2.34 2.24 1whqA2 GLU 79 HG3 0.17 -0.05 0.03 -0.04 2.34 2.45 1whqA2 VAL 80 H -0.04 0.09 -0.06 -0.55 8.24 7.68 1whqA2 VAL 80 HA -1.29 -0.04 0.41 -0.75 4.13 2.46 1whqA2 VAL 80 HB -0.21 0.03 0.13 -0.04 2.12 2.03 1whqA2 VAL 80 HG13 -0.38 0.04 -0.09 -0.04 0.97 0.50 1whqA2 VAL 80 HG23 -0.31 -0.03 -0.12 -0.04 0.95 0.45 1whqA2 PRO 81 HA -0.07 0.09 0.41 -0.51 4.44 4.36 1whqA2 PRO 81 HB2 -0.05 0.05 -0.06 -0.04 2.28 2.19 1whqA2 PRO 81 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 1whqA2 PRO 81 HG2 -0.17 -0.04 -0.01 -0.04 2.03 1.77 1whqA2 PRO 81 HG3 -0.05 -0.02 0.02 -0.04 2.03 1.94 1whqA2 PRO 81 HD2 -0.87 0.01 0.21 -0.04 3.68 2.99 1whqA2 PRO 81 HD3 -0.58 0.21 0.23 -0.04 3.65 3.46 1whqA2 ALA 82 H -0.04 0.09 0.13 -0.55 8.40 8.04 1whqA2 ALA 82 HA -0.06 0.20 0.76 -0.75 4.34 4.49 1whqA2 ALA 82 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.36 1whqA2 VAL 83 H -0.03 0.20 0.06 -0.55 8.24 7.92 1whqA2 VAL 83 HA -0.02 0.05 0.79 -0.75 4.13 4.21 1whqA2 VAL 83 HB -0.02 -0.05 -0.00 -0.04 2.12 2.01 1whqA2 VAL 83 HG13 -0.02 0.01 0.06 -0.04 0.97 0.98 1whqA2 VAL 83 HG23 -0.01 -0.00 -0.22 -0.04 0.95 0.68 1whqA2 GLY 84 H -0.01 0.13 0.08 -0.55 8.43 8.08 1whqA2 GLY 84 HA2 -0.01 0.03 0.26 -0.51 4.01 3.78 1whqA2 GLY 84 HA3 -0.00 -0.06 0.37 -0.51 4.01 3.81 1whqA2 ILE 85 H -0.00 0.00 0.02 -0.55 8.25 7.72 1whqA2 ILE 85 HA -0.00 0.05 0.49 -0.75 4.18 3.96 1whqA2 ILE 85 HB -0.00 0.02 0.02 -0.04 1.89 1.89 1whqA2 ILE 85 HG12 -0.00 0.07 -0.19 -0.04 1.49 1.33 1whqA2 ILE 85 HG13 -0.00 -0.01 -0.00 -0.04 1.21 1.15 1whqA2 ILE 85 HG23 -0.00 -0.02 0.04 -0.04 0.93 0.91 1whqA2 ILE 85 HD13 -0.00 -0.02 0.05 -0.04 0.88 0.86 1whqA2 VAL 86 H -0.01 0.10 0.09 -0.55 8.24 7.88 1whqA2 VAL 86 HA -0.01 0.17 0.87 -0.75 4.13 4.41 1whqA2 VAL 86 HB -0.01 -0.06 0.20 -0.04 2.12 2.21 1whqA2 VAL 86 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.90 1whqA2 VAL 86 HG23 -0.01 -0.00 -0.26 -0.04 0.95 0.63 1whqA2 PRO 87 HA -0.00 0.05 0.42 -0.51 4.44 4.40 1whqA2 PRO 87 HB2 -0.00 0.15 0.02 -0.04 2.28 2.40 1whqA2 PRO 87 HB3 -0.00 -0.05 0.07 -0.04 2.02 2.00 1whqA2 PRO 87 HG2 -0.00 0.05 -0.05 -0.04 2.03 1.99 1whqA2 PRO 87 HG3 -0.00 -0.02 -0.01 -0.04 2.03 1.96 1whqA2 PRO 87 HD2 -0.00 0.15 0.06 -0.04 3.68 3.85 1whqA2 PRO 87 HD3 -0.00 0.02 -0.25 -0.04 3.65 3.38 1whqA2 PRO 88 HA -0.00 0.11 0.45 -0.51 4.44 4.49 1whqA2 PRO 88 HB2 -0.00 0.10 -0.04 -0.04 2.28 2.30 1whqA2 PRO 88 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 1whqA2 PRO 88 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 1whqA2 PRO 88 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 1whqA2 PRO 88 HD2 -0.00 0.04 0.20 -0.04 3.68 3.88 1whqA2 PRO 88 HD3 -0.00 0.13 0.19 -0.04 3.65 3.93 1whqA2 PRO 89 HA -0.00 0.04 0.42 -0.51 4.44 4.39 1whqA2 PRO 89 HB2 -0.00 0.01 -0.06 -0.04 2.28 2.18 1whqA2 PRO 89 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1whqA2 PRO 89 HG2 -0.00 0.00 0.12 -0.04 2.03 2.10 1whqA2 PRO 89 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 1whqA2 PRO 89 HD2 -0.00 0.06 0.23 -0.04 3.68 3.92 1whqA2 PRO 89 HD3 -0.00 0.20 0.20 -0.04 3.65 4.00 1whqA2 SER 90 H -0.00 0.15 0.10 -0.55 8.46 8.16 1whqA2 SER 90 HA -0.00 0.15 0.76 -0.75 4.49 4.64 1whqA2 SER 90 HB2 0.00 -0.02 0.20 -0.04 3.95 4.09 1whqA2 SER 90 HB3 -0.00 -0.01 0.13 -0.04 3.93 4.02 1whqA2 GLY 91 H -0.00 0.30 -0.15 -0.55 8.43 8.03 1whqA2 GLY 91 HA2 0.00 0.21 0.80 -0.51 4.01 4.51 1whqA2 GLY 91 HA3 0.00 -0.02 0.24 -0.51 4.01 3.71 1whqA2 PRO 92 HA -0.00 -0.00 0.47 -0.51 4.44 4.40 1whqA2 PRO 92 HB2 -0.00 0.13 -0.02 -0.04 2.28 2.35 1whqA2 PRO 92 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.04 1whqA2 PRO 92 HG2 -0.00 0.04 0.05 -0.04 2.03 2.08 1whqA2 PRO 92 HG3 -0.00 0.01 0.02 -0.04 2.03 2.02 1whqA2 PRO 92 HD2 0.00 0.15 0.09 -0.04 3.68 3.87 1whqA2 PRO 92 HD3 -0.00 0.07 -0.14 -0.04 3.65 3.53 1whqA2 SER 93 H -0.00 0.05 0.18 -0.55 8.46 8.15 1whqA2 SER 93 HA -0.00 0.08 0.39 -0.75 4.49 4.20 1whqA2 SER 93 HB2 -0.00 0.02 0.05 -0.04 3.95 3.98 1whqA2 SER 93 HB3 -0.00 0.01 0.14 -0.04 3.93 4.04 1whqA2 SER 94 H 0.00 0.21 0.15 -0.55 8.46 8.28 1whqA2 SER 94 HA 0.00 0.03 0.60 -0.75 4.49 4.37 1whqA2 SER 94 HB2 0.00 -0.00 0.01 -0.04 3.95 3.91 1whqA2 SER 94 HB3 0.00 -0.06 -0.00 -0.04 3.93 3.83 1whqA2 GLY 95 H 0.00 0.11 0.03 -0.55 8.43 8.02 1whqA2 GLY 95 HA2 0.00 0.05 0.17 -0.51 4.01 3.73 1whqA2 GLY 95 HA3 0.00 0.28 0.79 -0.51 4.01 4.56