============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 9 1.000 -59.205 22.247 -77.825 -99.200 -91.000 HIS 13 0.900 -73.448 17.018 -86.630 -99.200 -91.000 HIS 16 0.900 -64.066 26.147 -84.821 -99.200 -91.000 TYR 17 0.840 -59.948 18.768 -86.158 -99.200 -91.000 TYR 32 0.840 -52.243 22.569 -76.057 -99.200 -91.000 TYR 38 0.840 -56.327 30.441 -85.047 -99.200 -91.000 TYR 39 0.840 -58.139 23.043 -90.931 -99.200 -91.000 TRP 48 1.040 -59.942 29.499 -93.582 -99.200 -91.000 TRP6 48 1.020 -58.496 27.828 -94.414 -99.200 -91.000 TYR 58 0.840 -37.190 24.753 -80.364 -99.200 -91.000 TRP 59 1.040 -42.062 22.932 -80.937 -99.200 -91.000 TRP6 59 1.020 -41.032 21.964 -79.046 -99.200 -91.000 PHE 80 1.000 -43.393 21.451 -94.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wdkP1 MET 1 HA 0.01 -0.04 0.18 -0.75 4.52 3.92 2wdkP1 MET 1 HB2 0.02 -0.01 0.15 -0.04 2.15 2.28 2wdkP1 MET 1 HB3 0.01 -0.03 0.08 -0.04 2.03 2.05 2wdkP1 MET 1 HG2 0.01 0.44 -0.11 -0.04 2.63 2.93 2wdkP1 MET 1 HG3 0.02 -0.07 0.03 -0.04 2.56 2.49 2wdkP1 MET 1 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 2wdkP1 VAL 2 H 0.02 0.16 0.16 -0.55 8.24 8.03 2wdkP1 VAL 2 HA -0.04 -0.05 0.84 -0.75 4.13 4.13 2wdkP1 VAL 2 HB -0.01 -0.07 0.08 -0.04 2.12 2.07 2wdkP1 VAL 2 HG13 0.05 -0.02 0.06 -0.04 0.97 1.01 2wdkP1 VAL 2 HG23 -0.20 0.01 -0.07 -0.04 0.95 0.65 2wdkP1 LYS 3 H -0.09 0.79 0.36 -0.55 8.42 8.92 2wdkP1 LYS 3 HA -0.02 0.25 0.65 -0.75 4.32 4.45 2wdkP1 LYS 3 HB2 -0.03 -0.09 -0.15 -0.04 1.87 1.56 2wdkP1 LYS 3 HB3 -0.02 -0.15 0.05 -0.04 1.79 1.63 2wdkP1 LYS 3 HG2 -0.00 0.22 -0.03 -0.04 1.46 1.61 2wdkP1 LYS 3 HG3 -0.01 -0.06 -0.51 -0.04 1.46 0.83 2wdkP1 LYS 3 HD2 -0.01 -0.04 -0.11 -0.04 1.69 1.49 2wdkP1 LYS 3 HD3 -0.00 -0.07 -0.10 -0.04 1.68 1.47 2wdkP1 LYS 3 HE2 0.00 0.02 -0.10 -0.04 2.99 2.87 2wdkP1 LYS 3 HE3 -0.00 0.03 -0.09 -0.04 2.99 2.89 2wdkP1 ILE 4 H -0.01 0.38 0.14 -0.55 8.25 8.21 2wdkP1 ILE 4 HA -0.05 0.47 1.00 -0.75 4.18 4.84 2wdkP1 ILE 4 HB 0.03 -0.12 0.10 -0.04 1.89 1.86 2wdkP1 ILE 4 HG12 -0.06 0.02 -0.15 -0.04 1.49 1.26 2wdkP1 ILE 4 HG13 0.00 0.06 -0.51 -0.04 1.21 0.72 2wdkP1 ILE 4 HG23 0.03 -0.03 -0.16 -0.04 0.93 0.74 2wdkP1 ILE 4 HD13 0.11 -0.01 -0.15 -0.04 0.88 0.79 2wdkP1 ARG 5 H 0.01 0.64 0.32 -0.55 8.46 8.88 2wdkP1 ARG 5 HA 0.00 -0.01 0.65 -0.75 4.34 4.23 2wdkP1 ARG 5 HB2 0.01 0.01 0.07 -0.04 1.90 1.95 2wdkP1 ARG 5 HB3 -0.00 -0.00 0.01 -0.04 1.80 1.77 2wdkP1 ARG 5 HG2 -0.01 -0.07 -0.36 -0.04 1.67 1.20 2wdkP1 ARG 5 HG3 0.01 0.04 -0.22 -0.04 1.67 1.47 2wdkP1 ARG 5 HD2 0.00 0.01 -0.13 -0.04 3.22 3.07 2wdkP1 ARG 5 HD3 -0.00 -0.00 -0.14 -0.04 3.22 3.03 2wdkP1 LEU 6 H 0.02 0.09 0.11 -0.55 8.37 8.04 2wdkP1 LEU 6 HA 0.14 0.22 0.64 -0.75 4.35 4.60 2wdkP1 LEU 6 HB2 -0.03 -0.03 0.08 -0.04 1.64 1.63 2wdkP1 LEU 6 HB3 0.31 -0.02 -0.14 -0.04 1.64 1.74 2wdkP1 LEU 6 HG 0.04 0.05 -0.24 -0.04 1.64 1.45 2wdkP1 LEU 6 HD13 -0.09 -0.03 -0.17 -0.04 0.93 0.60 2wdkP1 LEU 6 HD23 -0.39 0.01 -0.10 -0.04 0.89 0.37 2wdkP1 ALA 7 H 0.15 0.46 0.20 -0.55 8.40 8.66 2wdkP1 ALA 7 HA -0.05 0.08 0.80 -0.75 4.34 4.41 2wdkP1 ALA 7 HB3 -0.13 0.04 0.10 -0.04 1.41 1.37 2wdkP1 ARG 8 H -0.17 0.10 0.02 -0.55 8.46 7.85 2wdkP1 ARG 8 HA -0.66 -0.03 0.13 -0.75 4.34 3.03 2wdkP1 ARG 8 HB2 -0.70 -0.05 0.07 -0.04 1.90 1.18 2wdkP1 ARG 8 HB3 -0.30 -0.01 0.02 -0.04 1.80 1.46 2wdkP1 ARG 8 HG2 -0.23 0.30 0.11 -0.04 1.67 1.81 2wdkP1 ARG 8 HG3 -0.52 -0.26 0.10 -0.04 1.67 0.94 2wdkP1 ARG 8 HD2 -0.14 -0.03 -0.07 -0.04 3.22 2.93 2wdkP1 ARG 8 HD3 -0.12 0.16 -0.05 -0.04 3.22 3.18 2wdkP1 PHE 9 H -0.15 0.13 0.21 -0.55 8.34 7.98 2wdkP1 PHE 9 HA -0.07 0.07 0.45 -0.75 4.62 4.32 2wdkP1 PHE 9 HB2 0.02 0.21 0.06 -0.04 3.15 3.40 2wdkP1 PHE 9 HB3 -0.02 -0.25 0.26 -0.04 3.06 3.00 2wdkP1 PHE 9 HD2 0.01 -0.07 0.04 -0.04 7.28 7.23 2wdkP1 PHE 9 HE2 0.01 -0.06 0.04 -0.04 7.38 7.33 2wdkP1 PHE 9 HZ -0.16 -0.03 0.02 -0.04 7.32 7.12 2wdkP1 GLY 10 H 0.12 0.08 0.17 -0.55 8.43 8.25 2wdkP1 GLY 10 HA2 -0.07 -0.03 0.36 -0.51 4.01 3.76 2wdkP1 GLY 10 HA3 0.01 0.20 0.57 -0.51 4.01 4.29 2wdkP1 SER 11 H -0.00 0.26 0.19 -0.55 8.46 8.36 2wdkP1 SER 11 HA -0.01 0.21 0.87 -0.75 4.49 4.80 2wdkP1 SER 11 HB2 -0.00 0.05 0.06 -0.04 3.95 4.02 2wdkP1 SER 11 HB3 -0.01 -0.17 0.21 -0.04 3.93 3.92 2wdkP1 LYS 12 H -0.03 0.14 0.14 -0.55 8.42 8.12 2wdkP1 LYS 12 HA -0.10 0.10 0.55 -0.75 4.32 4.11 2wdkP1 LYS 12 HB2 -0.09 0.03 0.10 -0.04 1.87 1.86 2wdkP1 LYS 12 HB3 -0.08 0.02 0.10 -0.04 1.79 1.79 2wdkP1 LYS 12 HG2 -0.74 0.02 -0.09 -0.04 1.46 0.61 2wdkP1 LYS 12 HG3 -0.27 0.00 0.05 -0.04 1.46 1.20 2wdkP1 LYS 12 HD2 -0.13 0.01 -0.03 -0.04 1.69 1.50 2wdkP1 LYS 12 HD3 -0.24 0.01 -0.01 -0.04 1.68 1.39 2wdkP1 LYS 12 HE2 -0.09 0.01 0.00 -0.04 2.99 2.87 2wdkP1 LYS 12 HE3 -0.07 -0.01 0.02 -0.04 2.99 2.88 2wdkP1 HIS 13 H -0.14 0.16 0.14 -0.55 8.41 8.03 2wdkP1 HIS 13 HA 0.01 0.01 0.35 -0.75 4.63 4.25 2wdkP1 HIS 13 HB2 0.00 0.26 -0.00 -0.04 3.26 3.48 2wdkP1 HIS 13 HB3 0.01 0.00 0.18 -0.04 3.20 3.34 2wdkP1 HIS 13 HD2 0.00 0.03 -0.10 -0.04 6.97 6.85 2wdkP1 HIS 13 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 2wdkP1 ASN 14 H 0.05 0.09 -1.28 -0.55 8.53 6.85 2wdkP1 ASN 14 HA 0.09 0.18 0.76 -0.75 4.76 5.04 2wdkP1 ASN 14 HB2 0.06 0.07 -0.11 -0.04 2.88 2.85 2wdkP1 ASN 14 HB3 0.04 -0.16 -0.09 -0.04 2.79 2.53 2wdkP1 ASN 14 HD21 -0.15 0.03 0.03 -0.04 7.03 6.89 2wdkP1 ASN 14 HD22 -0.03 -0.10 0.08 -0.04 7.74 7.65 2wdkP1 PRO 15 HA -0.01 0.09 0.47 -0.51 4.44 4.48 2wdkP1 PRO 15 HB2 0.14 -0.01 0.04 -0.04 2.28 2.40 2wdkP1 PRO 15 HB3 0.23 -0.00 0.07 -0.04 2.02 2.27 2wdkP1 PRO 15 HG2 0.10 0.06 -0.01 -0.04 2.03 2.14 2wdkP1 PRO 15 HG3 0.08 -0.00 -0.00 -0.04 2.03 2.06 2wdkP1 PRO 15 HD2 0.07 0.13 -0.03 -0.04 3.68 3.81 2wdkP1 PRO 15 HD3 0.09 -0.02 -0.86 -0.04 3.65 2.81 2wdkP1 HIS 16 H -0.12 0.13 0.09 -0.55 8.41 7.96 2wdkP1 HIS 16 HA 0.10 0.11 0.64 -0.75 4.63 4.73 2wdkP1 HIS 16 HB2 0.02 0.08 -0.26 -0.04 3.26 3.06 2wdkP1 HIS 16 HB3 0.09 -0.04 -0.03 -0.04 3.20 3.18 2wdkP1 HIS 16 HD2 0.02 -0.01 -0.06 -0.04 6.97 6.88 2wdkP1 HIS 16 HE1 -0.00 -0.05 -0.02 -0.04 7.75 7.63 2wdkP1 TYR 17 H 0.48 0.34 0.14 -0.55 8.29 8.70 2wdkP1 TYR 17 HA 0.14 0.17 0.42 -0.75 4.56 4.54 2wdkP1 TYR 17 HB2 0.33 0.10 -0.02 -0.04 3.06 3.43 2wdkP1 TYR 17 HB3 0.15 -0.09 -0.17 -0.04 2.98 2.82 2wdkP1 TYR 17 HD2 0.10 0.03 -0.21 -0.04 7.15 7.03 2wdkP1 TYR 17 HE2 0.04 0.03 -0.04 -0.04 6.85 6.84 2wdkP1 ARG 18 H 0.26 0.25 0.07 -0.55 8.46 8.49 2wdkP1 ARG 18 HA 0.37 0.07 1.00 -0.75 4.34 5.02 2wdkP1 ARG 18 HB2 0.62 0.02 -0.03 -0.04 1.90 2.46 2wdkP1 ARG 18 HB3 0.46 0.03 0.18 -0.04 1.80 2.43 2wdkP1 ARG 18 HG2 0.34 0.14 0.04 -0.04 1.67 2.15 2wdkP1 ARG 18 HG3 0.36 -0.05 0.10 -0.04 1.67 2.04 2wdkP1 ARG 18 HD2 0.74 0.01 0.01 -0.04 3.22 3.93 2wdkP1 ARG 18 HD3 0.37 -0.05 0.00 -0.04 3.22 3.50 2wdkP1 ILE 19 H 0.21 0.25 -0.24 -0.55 8.25 7.93 2wdkP1 ILE 19 HA 0.11 0.03 0.31 -0.75 4.18 3.88 2wdkP1 ILE 19 HB 0.06 -0.16 -0.20 -0.04 1.89 1.55 2wdkP1 ILE 19 HG12 0.12 -0.05 -0.53 -0.04 1.49 0.99 2wdkP1 ILE 19 HG13 0.04 0.13 -0.22 -0.04 1.21 1.12 2wdkP1 ILE 19 HG23 0.04 0.01 -0.23 -0.04 0.93 0.72 2wdkP1 ILE 19 HD13 0.08 -0.01 -0.30 -0.04 0.88 0.61 2wdkP1 VAL 20 H 0.07 0.37 0.35 -0.55 8.24 8.47 2wdkP1 VAL 20 HA 0.00 0.09 0.94 -0.75 4.13 4.40 2wdkP1 VAL 20 HB 0.43 0.03 0.00 -0.04 2.12 2.55 2wdkP1 VAL 20 HG13 0.15 0.19 0.01 -0.04 0.97 1.29 2wdkP1 VAL 20 HG23 0.13 -0.06 -0.25 -0.04 0.95 0.73 2wdkP1 VAL 21 H -0.16 0.70 0.24 -0.55 8.24 8.47 2wdkP1 VAL 21 HA -0.22 0.53 1.16 -0.75 4.13 4.85 2wdkP1 VAL 21 HB -0.49 -0.02 -0.03 -0.04 2.12 1.54 2wdkP1 VAL 21 HG13 -0.54 -0.01 0.00 -0.04 0.97 0.38 2wdkP1 VAL 21 HG23 -1.46 0.02 -0.03 -0.04 0.95 -0.57 2wdkP1 THR 22 H -0.10 0.22 -0.06 -0.55 8.28 7.79 2wdkP1 THR 22 HA -0.10 -0.01 0.99 -0.75 4.39 4.52 2wdkP1 THR 22 HB 0.06 -0.07 -0.09 -0.04 4.32 4.18 2wdkP1 THR 22 HG23 -0.01 0.05 -0.35 -0.04 1.22 0.86 2wdkP1 ASP 23 H -0.03 0.15 0.12 -0.55 8.40 8.09 2wdkP1 ASP 23 HA -0.04 0.16 0.87 -0.75 4.63 4.86 2wdkP1 ASP 23 HB2 -0.02 0.05 0.08 -0.04 2.71 2.77 2wdkP1 ASP 23 HB3 -0.02 -0.08 0.16 -0.04 2.70 2.73 2wdkP1 ALA 24 H -0.02 0.59 0.30 -0.55 8.40 8.72 2wdkP1 ALA 24 HA -0.01 -0.04 0.20 -0.75 4.34 3.74 2wdkP1 ALA 24 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 2wdkP1 ARG 25 H -0.01 -0.00 -0.43 -0.55 8.46 7.47 2wdkP1 ARG 25 HA -0.01 0.06 0.41 -0.75 4.34 4.05 2wdkP1 ARG 25 HB2 -0.00 -0.06 0.03 -0.04 1.90 1.82 2wdkP1 ARG 25 HB3 -0.00 -0.03 -0.03 -0.04 1.80 1.70 2wdkP1 ARG 25 HG2 -0.00 0.01 -0.01 -0.04 1.67 1.63 2wdkP1 ARG 25 HG3 -0.00 0.03 0.00 -0.04 1.67 1.66 2wdkP1 ARG 25 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.14 2wdkP1 ARG 25 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 2wdkP1 ARG 26 H -0.01 0.21 -0.05 -0.55 8.46 8.05 2wdkP1 ARG 26 HA -0.01 -0.04 0.34 -0.75 4.34 3.87 2wdkP1 ARG 26 HB2 -0.01 0.10 0.02 -0.04 1.90 1.96 2wdkP1 ARG 26 HB3 -0.02 -0.06 0.05 -0.04 1.80 1.73 2wdkP1 ARG 26 HG2 -0.01 -0.01 0.08 -0.04 1.67 1.68 2wdkP1 ARG 26 HG3 -0.01 -0.02 0.09 -0.04 1.67 1.69 2wdkP1 ARG 26 HD2 0.00 -0.10 -0.01 -0.04 3.22 3.07 2wdkP1 ARG 26 HD3 -0.00 -0.25 -0.01 -0.04 3.22 2.91 2wdkP1 LYS 27 H -0.02 -0.01 0.11 -0.55 8.42 7.94 2wdkP1 LYS 27 HA -0.02 0.19 0.51 -0.75 4.32 4.24 2wdkP1 LYS 27 HB2 -0.03 -0.07 0.05 -0.04 1.87 1.78 2wdkP1 LYS 27 HB3 -0.02 0.06 0.07 -0.04 1.79 1.85 2wdkP1 LYS 27 HG2 -0.05 -0.06 -0.50 -0.04 1.46 0.81 2wdkP1 LYS 27 HG3 -0.04 0.05 -0.18 -0.04 1.46 1.25 2wdkP1 LYS 27 HD2 -0.03 -0.12 0.14 -0.04 1.69 1.64 2wdkP1 LYS 27 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 2wdkP1 LYS 27 HE2 -0.02 0.03 0.01 -0.04 2.99 2.98 2wdkP1 LYS 27 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 2wdkP1 ARG 28 H -0.03 0.12 0.10 -0.55 8.46 8.10 2wdkP1 ARG 28 HA -0.04 0.11 0.31 -0.75 4.34 3.97 2wdkP1 ARG 28 HB2 -0.02 0.04 0.15 -0.04 1.90 2.03 2wdkP1 ARG 28 HB3 -0.06 -0.09 0.17 -0.04 1.80 1.78 2wdkP1 ARG 28 HG2 -0.11 -0.00 -0.07 -0.04 1.67 1.44 2wdkP1 ARG 28 HG3 -0.04 0.08 0.05 -0.04 1.67 1.73 2wdkP1 ARG 28 HD2 0.05 -0.05 0.08 -0.04 3.22 3.26 2wdkP1 ARG 28 HD3 0.02 0.03 0.06 -0.04 3.22 3.29 2wdkP1 ASP 29 H -0.10 0.05 -0.14 -0.55 8.40 7.67 2wdkP1 ASP 29 HA -0.25 0.18 0.57 -0.75 4.63 4.38 2wdkP1 ASP 29 HB2 -0.11 -0.06 0.10 -0.04 2.71 2.60 2wdkP1 ASP 29 HB3 -0.18 0.07 0.17 -0.04 2.70 2.71 2wdkP1 GLY 30 H -0.09 0.57 -0.75 -0.55 8.43 7.61 2wdkP1 GLY 30 HA2 -0.06 0.05 0.38 -0.51 4.01 3.86 2wdkP1 GLY 30 HA3 -0.05 -0.01 0.25 -0.51 4.01 3.68 2wdkP1 LYS 31 H -0.03 0.10 0.04 -0.55 8.42 7.98 2wdkP1 LYS 31 HA -0.07 0.19 0.75 -0.75 4.32 4.44 2wdkP1 LYS 31 HB2 -0.00 0.00 0.06 -0.04 1.87 1.88 2wdkP1 LYS 31 HB3 0.01 -0.06 0.20 -0.04 1.79 1.91 2wdkP1 LYS 31 HG2 0.08 0.06 -0.10 -0.04 1.46 1.46 2wdkP1 LYS 31 HG3 0.07 0.04 -0.02 -0.04 1.46 1.50 2wdkP1 LYS 31 HD2 0.02 -0.02 0.01 -0.04 1.69 1.67 2wdkP1 LYS 31 HD3 0.03 -0.04 0.03 -0.04 1.68 1.66 2wdkP1 LYS 31 HE2 0.05 0.03 -0.02 -0.04 2.99 3.01 2wdkP1 LYS 31 HE3 0.05 0.02 -0.01 -0.04 2.99 3.00 2wdkP1 TYR 32 H -0.17 0.28 -0.12 -0.55 8.29 7.73 2wdkP1 TYR 32 HA -0.05 -0.07 0.31 -0.75 4.56 4.00 2wdkP1 TYR 32 HB2 -0.05 -0.02 -0.14 -0.04 3.06 2.81 2wdkP1 TYR 32 HB3 -0.01 0.04 -0.07 -0.04 2.98 2.90 2wdkP1 TYR 32 HD2 0.04 -0.00 -0.05 -0.04 7.15 7.11 2wdkP1 TYR 32 HE2 0.12 0.01 -0.04 -0.04 6.85 6.90 2wdkP1 ILE 33 H -0.03 0.14 0.31 -0.55 8.25 8.12 2wdkP1 ILE 33 HA -0.00 0.04 0.45 -0.75 4.18 3.92 2wdkP1 ILE 33 HB -0.38 0.24 0.18 -0.04 1.89 1.88 2wdkP1 ILE 33 HG12 -0.15 -0.09 0.41 -0.04 1.49 1.61 2wdkP1 ILE 33 HG13 -0.18 -0.01 0.01 -0.04 1.21 0.98 2wdkP1 ILE 33 HG23 -0.04 -0.02 0.06 -0.04 0.93 0.89 2wdkP1 ILE 33 HD13 -0.02 -0.01 0.07 -0.04 0.88 0.88 2wdkP1 GLU 34 H -0.21 0.15 -0.15 -0.55 8.60 7.85 2wdkP1 GLU 34 HA -0.25 0.08 0.33 -0.75 4.29 3.70 2wdkP1 GLU 34 HB2 0.04 0.22 -0.09 -0.04 2.09 2.22 2wdkP1 GLU 34 HB3 -0.06 -0.05 -0.13 -0.04 1.99 1.71 2wdkP1 GLU 34 HG2 -0.04 0.04 0.08 -0.04 2.34 2.38 2wdkP1 GLU 34 HG3 0.01 0.00 0.12 -0.04 2.34 2.43 2wdkP1 LYS 35 H -0.26 0.19 0.15 -0.55 8.42 7.95 2wdkP1 LYS 35 HA -0.20 0.21 0.97 -0.75 4.32 4.54 2wdkP1 LYS 35 HB2 -0.49 0.02 0.04 -0.04 1.87 1.40 2wdkP1 LYS 35 HB3 -0.16 -0.03 0.13 -0.04 1.79 1.69 2wdkP1 LYS 35 HG2 0.03 -0.14 -0.14 -0.04 1.46 1.18 2wdkP1 LYS 35 HG3 0.10 0.25 0.16 -0.04 1.46 1.93 2wdkP1 LYS 35 HD2 0.20 0.03 0.00 -0.04 1.69 1.88 2wdkP1 LYS 35 HD3 0.07 -0.04 -0.02 -0.04 1.68 1.65 2wdkP1 LYS 35 HE2 0.19 -0.09 -0.09 -0.04 2.99 2.96 2wdkP1 LYS 35 HE3 0.26 0.17 -0.01 -0.04 2.99 3.37 2wdkP1 ILE 36 H 0.01 0.46 0.09 -0.55 8.25 8.25 2wdkP1 ILE 36 HA 0.02 0.19 0.92 -0.75 4.18 4.56 2wdkP1 ILE 36 HB 0.05 0.05 -0.00 -0.04 1.89 1.94 2wdkP1 ILE 36 HG12 -0.00 -0.04 -0.35 -0.04 1.49 1.06 2wdkP1 ILE 36 HG13 0.03 -0.01 -0.33 -0.04 1.21 0.85 2wdkP1 ILE 36 HG23 0.13 -0.01 -0.28 -0.04 0.93 0.73 2wdkP1 ILE 36 HD13 0.05 0.02 -0.22 -0.04 0.88 0.69 2wdkP1 GLY 37 H 0.05 0.29 0.18 -0.55 8.43 8.40 2wdkP1 GLY 37 HA2 -0.16 -0.05 0.22 -0.51 4.01 3.52 2wdkP1 GLY 37 HA3 -0.10 0.29 0.69 -0.51 4.01 4.38 2wdkP1 TYR 38 H -0.42 0.51 0.24 -0.55 8.29 8.07 2wdkP1 TYR 38 HA 0.22 0.01 0.85 -0.75 4.56 4.89 2wdkP1 TYR 38 HB2 0.20 -0.01 0.14 -0.04 3.06 3.36 2wdkP1 TYR 38 HB3 0.17 0.05 0.04 -0.04 2.98 3.20 2wdkP1 TYR 38 HD2 0.12 0.04 -0.27 -0.04 7.15 7.00 2wdkP1 TYR 38 HE2 0.05 0.06 -0.02 -0.04 6.85 6.90 2wdkP1 TYR 39 H 0.45 0.42 0.10 -0.55 8.29 8.71 2wdkP1 TYR 39 HA 0.37 0.34 0.51 -0.75 4.56 5.02 2wdkP1 TYR 39 HB2 0.19 0.21 0.00 -0.04 3.06 3.43 2wdkP1 TYR 39 HB3 0.21 -0.15 -0.24 -0.04 2.98 2.76 2wdkP1 TYR 39 HD2 0.29 -0.01 -0.04 -0.04 7.15 7.35 2wdkP1 TYR 39 HE2 0.08 -0.01 -0.09 -0.04 6.85 6.79 2wdkP1 ASP 40 H 0.14 0.44 0.23 -0.55 8.40 8.66 2wdkP1 ASP 40 HA -0.45 0.21 0.82 -0.75 4.63 4.47 2wdkP1 ASP 40 HB2 -0.15 0.06 0.13 -0.04 2.71 2.70 2wdkP1 ASP 40 HB3 -0.01 -0.01 0.31 -0.04 2.70 2.95 2wdkP1 PRO 41 HA -0.64 0.13 0.38 -0.51 4.44 3.80 2wdkP1 PRO 41 HB2 -0.03 0.04 0.06 -0.04 2.28 2.31 2wdkP1 PRO 41 HB3 0.10 0.00 0.06 -0.04 2.02 2.14 2wdkP1 PRO 41 HG2 -0.06 0.07 -0.02 -0.04 2.03 1.98 2wdkP1 PRO 41 HG3 0.18 -0.04 -0.02 -0.04 2.03 2.11 2wdkP1 PRO 41 HD2 -0.24 0.25 0.22 -0.04 3.68 3.86 2wdkP1 PRO 41 HD3 -0.04 0.17 0.16 -0.04 3.65 3.90 2wdkP1 ARG 42 H -0.32 -0.08 -0.51 -0.55 8.46 6.99 2wdkP1 ARG 42 HA -0.23 0.26 0.91 -0.75 4.34 4.53 2wdkP1 ARG 42 HB2 -0.11 -0.06 0.02 -0.04 1.90 1.70 2wdkP1 ARG 42 HB3 -0.10 0.03 0.09 -0.04 1.80 1.78 2wdkP1 ARG 42 HG2 -0.08 0.07 -0.07 -0.04 1.67 1.55 2wdkP1 ARG 42 HG3 -0.08 -0.09 -0.30 -0.04 1.67 1.15 2wdkP1 ARG 42 HD2 -0.03 -0.00 0.02 -0.04 3.22 3.17 2wdkP1 ARG 42 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 2wdkP1 LYS 43 H -0.42 0.10 -0.05 -0.55 8.42 7.49 2wdkP1 LYS 43 HA -0.29 -0.01 0.38 -0.75 4.32 3.64 2wdkP1 LYS 43 HB2 -0.40 0.18 -0.04 -0.04 1.87 1.57 2wdkP1 LYS 43 HB3 -0.51 0.03 0.15 -0.04 1.79 1.42 2wdkP1 LYS 43 HG2 -2.27 -0.01 -0.06 -0.04 1.46 -0.92 2wdkP1 LYS 43 HG3 -2.07 0.12 -0.05 -0.04 1.46 -0.58 2wdkP1 LYS 43 HD2 -0.58 -0.14 -0.66 -0.04 1.69 0.27 2wdkP1 LYS 43 HD3 -0.48 0.03 -0.22 -0.04 1.68 0.96 2wdkP1 LYS 43 HE2 -0.77 -0.03 -0.08 -0.04 2.99 2.06 2wdkP1 LYS 43 HE3 -0.93 0.01 -0.13 -0.04 2.99 1.90 2wdkP1 THR 44 H -0.08 0.00 -0.29 -0.55 8.28 7.36 2wdkP1 THR 44 HA -0.00 0.10 0.26 -0.75 4.39 3.99 2wdkP1 THR 44 HB 0.03 0.02 0.05 -0.04 4.32 4.37 2wdkP1 THR 44 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.15 2wdkP1 THR 45 H 0.10 -0.08 -0.65 -0.55 8.28 7.09 2wdkP1 THR 45 HA 0.09 0.20 0.75 -0.75 4.39 4.67 2wdkP1 THR 45 HB 0.09 0.03 -0.04 -0.04 4.32 4.36 2wdkP1 THR 45 HG23 0.18 -0.03 -0.11 -0.04 1.22 1.22 2wdkP1 PRO 46 HA 0.23 0.17 0.49 -0.51 4.44 4.81 2wdkP1 PRO 46 HB2 0.07 0.01 0.03 -0.04 2.28 2.35 2wdkP1 PRO 46 HB3 0.09 0.06 0.10 -0.04 2.02 2.22 2wdkP1 PRO 46 HG2 0.06 -0.02 0.05 -0.04 2.03 2.08 2wdkP1 PRO 46 HG3 0.05 0.05 0.07 -0.04 2.03 2.16 2wdkP1 PRO 46 HD2 0.08 0.04 0.23 -0.04 3.68 3.99 2wdkP1 PRO 46 HD3 0.08 0.23 0.17 -0.04 3.65 4.08 2wdkP1 ASP 47 H 0.12 0.09 -0.42 -0.55 8.40 7.65 2wdkP1 ASP 47 HA -0.11 0.21 0.79 -0.75 4.63 4.77 2wdkP1 ASP 47 HB2 0.08 -0.01 0.14 -0.04 2.71 2.88 2wdkP1 ASP 47 HB3 0.07 -0.04 0.11 -0.04 2.70 2.79 2wdkP1 TRP 48 H -0.43 0.36 -0.22 -0.55 7.97 7.13 2wdkP1 TRP 48 HA 0.12 0.13 0.73 -0.75 4.62 4.85 2wdkP1 TRP 48 HB2 -0.09 -0.16 0.37 -0.04 3.23 3.31 2wdkP1 TRP 48 HB3 -0.03 -0.01 0.11 -0.04 3.23 3.27 2wdkP1 TRP 48 HD1 0.01 0.40 0.06 -0.04 7.22 7.65 2wdkP1 TRP 48 HE1 0.02 0.02 0.01 -0.04 10.20 10.22 2wdkP1 TRP 48 HE3 0.07 -0.13 -0.01 -0.04 7.59 7.48 2wdkP1 TRP 48 HZ2 0.04 0.00 -0.03 -0.04 7.44 7.41 2wdkP1 TRP 48 HZ3 0.34 -0.03 -0.07 -0.04 7.13 7.33 2wdkP1 TRP 48 HH2 0.09 -0.01 -0.05 -0.04 7.19 7.18 2wdkP1 LEU 49 H -0.08 0.06 -0.43 -0.55 8.37 7.37 2wdkP1 LEU 49 HA 0.15 0.24 0.36 -0.75 4.35 4.35 2wdkP1 LEU 49 HB2 -0.02 0.12 -0.24 -0.04 1.64 1.45 2wdkP1 LEU 49 HB3 -0.61 -0.04 -0.05 -0.04 1.64 0.91 2wdkP1 LEU 49 HG -0.08 0.01 0.09 -0.04 1.64 1.62 2wdkP1 LEU 49 HD13 0.23 0.04 0.07 -0.04 0.93 1.24 2wdkP1 LEU 49 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 2wdkP1 LYS 50 H -0.36 0.05 0.04 -0.55 8.42 7.59 2wdkP1 LYS 50 HA -0.18 0.09 0.47 -0.75 4.32 3.95 2wdkP1 LYS 50 HB2 -0.23 0.01 0.13 -0.04 1.87 1.73 2wdkP1 LYS 50 HB3 -0.70 -0.05 0.04 -0.04 1.79 1.04 2wdkP1 LYS 50 HG2 -0.08 0.05 0.06 -0.04 1.46 1.45 2wdkP1 LYS 50 HG3 -0.05 0.01 0.02 -0.04 1.46 1.40 2wdkP1 LYS 50 HD2 -0.13 -0.07 -0.05 -0.04 1.69 1.39 2wdkP1 LYS 50 HD3 -0.12 -0.29 0.12 -0.04 1.68 1.34 2wdkP1 LYS 50 HE2 -0.04 0.07 0.02 -0.04 2.99 2.99 2wdkP1 LYS 50 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 2wdkP1 VAL 51 H -0.12 0.10 0.08 -0.55 8.24 7.75 2wdkP1 VAL 51 HA -0.10 0.18 0.84 -0.75 4.13 4.30 2wdkP1 VAL 51 HB -0.04 0.01 0.13 -0.04 2.12 2.18 2wdkP1 VAL 51 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 2wdkP1 VAL 51 HG23 -0.05 0.09 -0.33 -0.04 0.95 0.63 2wdkP1 ASP 52 H -0.07 0.12 0.04 -0.55 8.40 7.94 2wdkP1 ASP 52 HA -0.02 -0.07 0.40 -0.75 4.63 4.18 2wdkP1 ASP 52 HB2 -0.02 0.01 0.12 -0.04 2.71 2.79 2wdkP1 ASP 52 HB3 0.01 0.06 0.20 -0.04 2.70 2.93 2wdkP1 VAL 53 H -0.01 0.04 0.26 -0.55 8.24 7.97 2wdkP1 VAL 53 HA 0.02 0.14 0.50 -0.75 4.13 4.04 2wdkP1 VAL 53 HB 0.01 0.05 0.06 -0.04 2.12 2.19 2wdkP1 VAL 53 HG13 0.01 0.04 0.12 -0.04 0.97 1.10 2wdkP1 VAL 53 HG23 -0.01 -0.07 0.17 -0.04 0.95 1.00 2wdkP1 GLU 54 H -0.00 0.06 0.01 -0.55 8.60 8.12 2wdkP1 GLU 54 HA -0.01 0.12 0.37 -0.75 4.29 4.02 2wdkP1 GLU 54 HB2 -0.01 -0.06 0.14 -0.04 2.09 2.12 2wdkP1 GLU 54 HB3 -0.01 0.04 -0.03 -0.04 1.99 1.94 2wdkP1 GLU 54 HG2 -0.01 0.02 0.06 -0.04 2.34 2.37 2wdkP1 GLU 54 HG3 -0.01 0.00 0.03 -0.04 2.34 2.32 2wdkP1 ARG 55 H 0.01 0.05 -0.23 -0.55 8.46 7.74 2wdkP1 ARG 55 HA -0.05 0.02 0.36 -0.75 4.34 3.92 2wdkP1 ARG 55 HB2 0.05 0.12 0.09 -0.04 1.90 2.13 2wdkP1 ARG 55 HB3 0.09 0.02 -0.06 -0.04 1.80 1.82 2wdkP1 ARG 55 HG2 -0.01 -0.08 0.04 -0.04 1.67 1.58 2wdkP1 ARG 55 HG3 0.01 0.06 0.04 -0.04 1.67 1.74 2wdkP1 ARG 55 HD2 -0.07 -0.04 -0.02 -0.04 3.22 3.05 2wdkP1 ARG 55 HD3 -0.06 0.01 0.01 -0.04 3.22 3.14 2wdkP1 ALA 56 H 0.07 0.45 -0.14 -0.55 8.40 8.24 2wdkP1 ALA 56 HA 0.25 -0.05 0.27 -0.75 4.34 4.05 2wdkP1 ALA 56 HB3 0.08 0.04 0.01 -0.04 1.41 1.50 2wdkP1 ARG 57 H 0.02 0.51 -0.29 -0.55 8.46 8.14 2wdkP1 ARG 57 HA -0.04 0.02 0.36 -0.75 4.34 3.93 2wdkP1 ARG 57 HB2 -0.01 0.15 0.15 -0.04 1.90 2.14 2wdkP1 ARG 57 HB3 -0.05 -0.06 0.04 -0.04 1.80 1.70 2wdkP1 ARG 57 HG2 -0.04 -0.04 0.05 -0.04 1.67 1.59 2wdkP1 ARG 57 HG3 -0.02 0.00 0.01 -0.04 1.67 1.63 2wdkP1 ARG 57 HD2 -0.04 -0.06 0.02 -0.04 3.22 3.10 2wdkP1 ARG 57 HD3 -0.07 -0.02 0.04 -0.04 3.22 3.14 2wdkP1 TYR 58 H 0.05 0.47 -0.17 -0.55 8.29 8.09 2wdkP1 TYR 58 HA -0.17 0.01 0.44 -0.75 4.56 4.08 2wdkP1 TYR 58 HB2 -0.27 -0.03 0.14 -0.04 3.06 2.87 2wdkP1 TYR 58 HB3 -0.48 0.22 0.25 -0.04 2.98 2.93 2wdkP1 TYR 58 HD2 -0.61 0.04 -0.36 -0.04 7.15 6.18 2wdkP1 TYR 58 HE2 -0.56 -0.00 -0.08 -0.04 6.85 6.17 2wdkP1 TRP 59 H 0.07 0.33 -0.06 -0.55 7.97 7.77 2wdkP1 TRP 59 HA 0.29 -0.01 0.21 -0.75 4.62 4.36 2wdkP1 TRP 59 HB2 0.06 0.12 -0.03 -0.04 3.23 3.34 2wdkP1 TRP 59 HB3 0.06 0.01 -0.04 -0.04 3.23 3.22 2wdkP1 TRP 59 HD1 -0.02 -0.00 -0.21 -0.04 7.22 6.95 2wdkP1 TRP 59 HE1 -0.14 -0.03 -0.12 -0.04 10.20 9.86 2wdkP1 TRP 59 HE3 0.15 0.03 -0.07 -0.04 7.59 7.66 2wdkP1 TRP 59 HZ2 -0.16 0.01 -0.07 -0.04 7.44 7.17 2wdkP1 TRP 59 HZ3 0.10 0.00 -0.06 -0.04 7.13 7.13 2wdkP1 TRP 59 HH2 -0.04 -0.01 -0.04 -0.04 7.19 7.06 2wdkP1 LEU 60 H 0.10 0.34 -0.91 -0.55 8.37 7.35 2wdkP1 LEU 60 HA 0.08 0.00 0.74 -0.75 4.35 4.42 2wdkP1 LEU 60 HB2 -0.05 0.18 0.04 -0.04 1.64 1.78 2wdkP1 LEU 60 HB3 -0.06 -0.07 0.02 -0.04 1.64 1.49 2wdkP1 LEU 60 HG 0.07 0.17 -0.14 -0.04 1.64 1.70 2wdkP1 LEU 60 HD13 -0.21 -0.03 -0.12 -0.04 0.93 0.52 2wdkP1 LEU 60 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.76 2wdkP1 SER 61 H -0.06 0.62 0.18 -0.55 8.46 8.65 2wdkP1 SER 61 HA -0.08 0.03 0.49 -0.75 4.49 4.17 2wdkP1 SER 61 HB2 -0.18 -0.08 0.09 -0.04 3.95 3.73 2wdkP1 SER 61 HB3 -0.16 0.03 0.19 -0.04 3.93 3.95 2wdkP1 VAL 62 H -0.06 0.24 -0.26 -0.55 8.24 7.61 2wdkP1 VAL 62 HA -0.05 0.09 0.57 -0.75 4.13 3.99 2wdkP1 VAL 62 HB 0.07 -0.04 0.04 -0.04 2.12 2.14 2wdkP1 VAL 62 HG13 -0.31 0.01 -0.08 -0.04 0.97 0.55 2wdkP1 VAL 62 HG23 0.34 0.02 -0.27 -0.04 0.95 1.00 2wdkP1 GLY 63 H 0.07 -0.00 -0.65 -0.55 8.43 7.30 2wdkP1 GLY 63 HA2 0.05 -0.01 0.31 -0.51 4.01 3.84 2wdkP1 GLY 63 HA3 0.05 0.11 0.69 -0.51 4.01 4.35 2wdkP1 ALA 64 H 0.07 0.10 -0.01 -0.55 8.40 8.01 2wdkP1 ALA 64 HA 0.05 0.15 0.48 -0.75 4.34 4.27 2wdkP1 ALA 64 HB3 0.11 0.01 -0.21 -0.04 1.41 1.28 2wdkP1 GLN 65 H 0.03 0.15 0.10 -0.55 8.47 8.20 2wdkP1 GLN 65 HA 0.04 0.06 0.42 -0.75 4.36 4.13 2wdkP1 GLN 65 HB2 0.02 -0.02 0.06 -0.04 2.15 2.17 2wdkP1 GLN 65 HB3 0.03 0.03 0.06 -0.04 2.02 2.10 2wdkP1 GLN 65 HG2 0.02 0.03 0.10 -0.04 2.40 2.52 2wdkP1 GLN 65 HG3 0.02 -0.01 0.04 -0.04 2.39 2.39 2wdkP1 GLN 65 HE21 0.03 0.01 0.00 -0.04 6.97 6.97 2wdkP1 GLN 65 HE22 0.02 -0.02 0.01 -0.04 7.69 7.67 2wdkP1 PRO 66 HA 0.02 0.22 0.93 -0.51 4.44 5.10 2wdkP1 PRO 66 HB2 0.07 -0.10 -0.06 -0.04 2.28 2.14 2wdkP1 PRO 66 HB3 0.07 0.08 0.04 -0.04 2.02 2.17 2wdkP1 PRO 66 HG2 0.11 -0.03 0.04 -0.04 2.03 2.11 2wdkP1 PRO 66 HG3 0.19 0.04 0.02 -0.04 2.03 2.24 2wdkP1 PRO 66 HD2 0.08 0.02 0.25 -0.04 3.68 3.98 2wdkP1 PRO 66 HD3 0.07 0.32 0.21 -0.04 3.65 4.21 2wdkP1 THR 67 H 0.01 0.42 0.34 -0.55 8.28 8.51 2wdkP1 THR 67 HA -0.00 0.16 0.38 -0.75 4.39 4.18 2wdkP1 THR 67 HB -0.03 -0.24 0.08 -0.04 4.32 4.09 2wdkP1 THR 67 HG23 -0.02 -0.01 0.14 -0.04 1.22 1.29 2wdkP1 ASP 68 H -0.02 0.21 0.22 -0.55 8.40 8.26 2wdkP1 ASP 68 HA -0.02 0.17 0.46 -0.75 4.63 4.49 2wdkP1 ASP 68 HB2 -0.03 -0.04 0.14 -0.04 2.71 2.75 2wdkP1 ASP 68 HB3 -0.03 0.05 0.08 -0.04 2.70 2.76 2wdkP1 THR 69 H -0.05 0.06 -0.16 -0.55 8.28 7.59 2wdkP1 THR 69 HA -0.08 0.19 0.61 -0.75 4.39 4.35 2wdkP1 THR 69 HB -0.08 0.07 0.06 -0.04 4.32 4.32 2wdkP1 THR 69 HG23 -0.07 -0.01 0.03 -0.04 1.22 1.14 2wdkP1 ALA 70 H -0.04 0.19 -0.61 -0.55 8.40 7.39 2wdkP1 ALA 70 HA -0.08 0.14 0.57 -0.75 4.34 4.21 2wdkP1 ALA 70 HB3 -0.01 0.02 0.04 -0.04 1.41 1.43 2wdkP1 ARG 71 H -0.02 0.60 -0.10 -0.55 8.46 8.38 2wdkP1 ARG 71 HA 0.06 0.09 0.41 -0.75 4.34 4.15 2wdkP1 ARG 71 HB2 -0.06 -0.02 0.06 -0.04 1.90 1.83 2wdkP1 ARG 71 HB3 0.07 0.12 0.03 -0.04 1.80 1.98 2wdkP1 ARG 71 HG2 -0.06 0.14 0.08 -0.04 1.67 1.80 2wdkP1 ARG 71 HG3 -0.14 -0.05 -0.19 -0.04 1.67 1.24 2wdkP1 ARG 71 HD2 0.01 0.05 -0.02 -0.04 3.22 3.22 2wdkP1 ARG 71 HD3 -0.03 -0.03 0.02 -0.04 3.22 3.13 2wdkP1 ARG 72 H -0.09 0.15 -0.54 -0.55 8.46 7.44 2wdkP1 ARG 72 HA -0.12 0.07 0.40 -0.75 4.34 3.93 2wdkP1 ARG 72 HB2 -0.08 0.06 0.09 -0.04 1.90 1.93 2wdkP1 ARG 72 HB3 -0.10 0.08 0.02 -0.04 1.80 1.76 2wdkP1 ARG 72 HG2 -0.05 0.04 -0.45 -0.04 1.67 1.17 2wdkP1 ARG 72 HG3 -0.04 -0.01 -0.06 -0.04 1.67 1.52 2wdkP1 ARG 72 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.11 2wdkP1 ARG 72 HD3 -0.10 0.03 0.01 -0.04 3.22 3.11 2wdkP1 LEU 73 H -0.11 0.26 -0.28 -0.55 8.37 7.69 2wdkP1 LEU 73 HA -0.02 0.08 0.28 -0.75 4.35 3.93 2wdkP1 LEU 73 HB2 -0.11 0.07 -0.08 -0.04 1.64 1.49 2wdkP1 LEU 73 HB3 -0.05 0.06 0.03 -0.04 1.64 1.64 2wdkP1 LEU 73 HG -0.26 0.06 0.04 -0.04 1.64 1.43 2wdkP1 LEU 73 HD13 -0.93 -0.01 -0.06 -0.04 0.93 -0.11 2wdkP1 LEU 73 HD23 -0.05 -0.00 -0.10 -0.04 0.89 0.69 2wdkP1 LEU 74 H -0.04 0.10 -0.97 -0.55 8.37 6.91 2wdkP1 LEU 74 HA 0.07 0.22 0.65 -0.75 4.35 4.53 2wdkP1 LEU 74 HB2 0.16 -0.02 0.08 -0.04 1.64 1.82 2wdkP1 LEU 74 HB3 0.46 -0.03 -0.12 -0.04 1.64 1.91 2wdkP1 LEU 74 HG 0.06 0.02 -0.22 -0.04 1.64 1.46 2wdkP1 LEU 74 HD13 0.13 -0.02 -0.29 -0.04 0.93 0.71 2wdkP1 LEU 74 HD23 0.10 0.00 -0.13 -0.04 0.89 0.83 2wdkP1 ARG 75 H -0.21 0.67 0.07 -0.55 8.46 8.44 2wdkP1 ARG 75 HA -0.08 -0.16 0.59 -0.75 4.34 3.94 2wdkP1 ARG 75 HB2 -0.81 0.09 0.18 -0.04 1.90 1.31 2wdkP1 ARG 75 HB3 -0.26 0.10 0.22 -0.04 1.80 1.82 2wdkP1 ARG 75 HG2 -0.12 -0.02 -0.07 -0.04 1.67 1.42 2wdkP1 ARG 75 HG3 -0.29 -0.06 0.07 -0.04 1.67 1.35 2wdkP1 ARG 75 HD2 -0.14 0.02 -0.02 -0.04 3.22 3.04 2wdkP1 ARG 75 HD3 -0.13 -0.01 -0.01 -0.04 3.22 3.03 2wdkP1 GLN 76 H -0.08 0.63 0.01 -0.55 8.47 8.49 2wdkP1 GLN 76 HA -0.02 0.04 0.37 -0.75 4.36 4.00 2wdkP1 GLN 76 HB2 -0.01 -0.05 0.07 -0.04 2.15 2.13 2wdkP1 GLN 76 HB3 -0.01 0.09 0.04 -0.04 2.02 2.11 2wdkP1 GLN 76 HG2 0.01 0.06 -0.06 -0.04 2.40 2.38 2wdkP1 GLN 76 HG3 0.03 -0.03 0.10 -0.04 2.39 2.45 2wdkP1 GLN 76 HE21 0.43 -0.02 -0.05 -0.04 6.97 7.29 2wdkP1 GLN 76 HE22 0.22 0.02 -0.03 -0.04 7.69 7.86 2wdkP1 ALA 77 H 0.01 -0.00 -1.58 -0.55 8.40 6.28 2wdkP1 ALA 77 HA -0.03 0.11 0.70 -0.75 4.34 4.35 2wdkP1 ALA 77 HB3 0.01 0.11 0.05 -0.04 1.41 1.54 2wdkP1 GLY 78 H 0.04 0.39 -0.30 -0.55 8.43 8.01 2wdkP1 GLY 78 HA2 0.06 -0.07 0.46 -0.51 4.01 3.96 2wdkP1 GLY 78 HA3 0.03 0.04 0.44 -0.51 4.01 4.02 2wdkP1 VAL 79 H 0.26 -0.29 0.32 -0.55 8.24 7.98 2wdkP1 VAL 79 HA 0.05 0.22 0.80 -0.75 4.13 4.44 2wdkP1 VAL 79 HB 0.24 -0.07 -0.12 -0.04 2.12 2.13 2wdkP1 VAL 79 HG13 -0.07 -0.00 -0.05 -0.04 0.97 0.81 2wdkP1 VAL 79 HG23 0.10 0.05 -0.30 -0.04 0.95 0.76 2wdkP1 PHE 80 H 0.51 -0.18 0.25 -0.55 8.34 8.38 2wdkP1 PHE 80 HA 0.00 0.23 0.64 -0.75 4.62 4.74 2wdkP1 PHE 80 HB2 0.00 -0.04 0.10 -0.04 3.15 3.17 2wdkP1 PHE 80 HB3 0.00 0.03 0.12 -0.04 3.06 3.17 2wdkP1 PHE 80 HD2 0.00 -0.08 -0.01 -0.04 7.28 7.15 2wdkP1 PHE 80 HE2 0.01 -0.00 -0.15 -0.04 7.38 7.19 2wdkP1 PHE 80 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.23 2wdkP1 ARG 81 H 0.12 -0.05 -0.17 -0.55 8.46 7.81 2wdkP1 ARG 81 HA 0.06 0.08 0.59 -0.75 4.34 4.32 2wdkP1 ARG 81 HB2 0.05 -0.02 0.06 -0.04 1.90 1.95 2wdkP1 ARG 81 HB3 0.04 0.04 -0.02 -0.04 1.80 1.83 2wdkP1 ARG 81 HG2 0.02 -0.00 -0.17 -0.04 1.67 1.48 2wdkP1 ARG 81 HG3 0.03 -0.03 0.07 -0.04 1.67 1.69 2wdkP1 ARG 81 HD2 0.02 0.04 -0.06 -0.04 3.22 3.18 2wdkP1 ARG 81 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 2wdkP1 GLN 82 H 0.03 0.01 0.16 -0.55 8.47 8.12 2wdkP1 GLN 82 HA 0.01 0.24 0.89 -0.75 4.36 4.74 2wdkP1 GLN 82 HB2 -0.00 0.01 0.08 -0.04 2.15 2.20 2wdkP1 GLN 82 HB3 0.01 0.05 -0.16 -0.04 2.02 1.87 2wdkP1 GLN 82 HG2 0.01 0.09 -0.19 -0.04 2.40 2.27 2wdkP1 GLN 82 HG3 0.01 -0.02 -0.05 -0.04 2.39 2.29 2wdkP1 GLN 82 HE21 0.03 -0.02 0.03 -0.04 6.97 6.96 2wdkP1 GLN 82 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2wdkP1 GLU 83 H 0.01 -0.15 0.03 -0.55 8.60 7.95 2wdkP1 GLU 83 HA 0.01 -0.13 0.18 -0.75 4.29 3.60 2wdkP1 GLU 83 HB2 0.00 0.26 -0.16 -0.04 2.09 2.16 2wdkP1 GLU 83 HB3 0.00 -0.05 0.06 -0.04 1.99 1.96 2wdkP1 GLU 83 HG2 0.01 -0.06 -0.29 -0.04 2.34 1.96 2wdkP1 GLU 83 HG3 0.00 -0.02 -0.10 -0.04 2.34 2.19