============================================================================= 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 -70.028 16.675 -83.395 -99.200 -91.000 HIS 13 0.900 -84.575 11.929 -90.881 -99.200 -91.000 HIS 16 0.900 -75.413 20.536 -89.700 -99.200 -91.000 TYR 17 0.840 -71.501 12.983 -91.426 -99.200 -91.000 TYR 32 0.840 -62.713 16.204 -81.919 -99.200 -91.000 TYR 38 0.840 -66.748 24.240 -91.337 -99.200 -91.000 TYR 39 0.840 -69.275 16.688 -95.893 -99.200 -91.000 TRP 48 1.040 -70.149 23.358 -99.902 -99.200 -91.000 TRP6 48 1.020 -70.119 21.175-100.802 -99.200 -91.000 TYR 58 0.840 -47.909 16.978 -87.578 -99.200 -91.000 TRP 59 1.040 -52.608 15.552 -87.385 -99.200 -91.000 TRP6 59 1.020 -51.663 14.429 -85.533 -99.200 -91.000 PHE 80 1.000 -55.272 13.870-101.072 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wh3P1 MET 1 HA 0.03 -0.08 0.20 -0.75 4.52 3.92 2wh3P1 MET 1 HB2 0.04 0.12 0.03 -0.04 2.15 2.30 2wh3P1 MET 1 HB3 0.03 -0.07 0.02 -0.04 2.03 1.97 2wh3P1 MET 1 HG2 0.03 0.15 -0.45 -0.04 2.63 2.32 2wh3P1 MET 1 HG3 0.03 -0.01 -0.17 -0.04 2.56 2.37 2wh3P1 MET 1 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.03 2wh3P1 VAL 2 H 0.05 0.12 0.13 -0.55 8.24 7.99 2wh3P1 VAL 2 HA -0.02 -0.14 0.54 -0.75 4.13 3.76 2wh3P1 VAL 2 HB 0.03 -0.09 0.09 -0.04 2.12 2.12 2wh3P1 VAL 2 HG13 0.15 0.01 0.15 -0.04 0.97 1.25 2wh3P1 VAL 2 HG23 -0.14 -0.01 -0.22 -0.04 0.95 0.54 2wh3P1 LYS 3 H -0.04 0.43 0.48 -0.55 8.42 8.74 2wh3P1 LYS 3 HA 0.00 0.56 1.03 -0.75 4.32 5.15 2wh3P1 LYS 3 HB2 -0.02 -0.09 0.13 -0.04 1.87 1.85 2wh3P1 LYS 3 HB3 -0.01 -0.24 0.19 -0.04 1.79 1.69 2wh3P1 LYS 3 HG2 0.01 0.27 -0.02 -0.04 1.46 1.68 2wh3P1 LYS 3 HG3 0.00 0.22 -0.02 -0.04 1.46 1.62 2wh3P1 LYS 3 HD2 0.00 -0.07 0.04 -0.04 1.69 1.61 2wh3P1 LYS 3 HD3 0.00 -0.13 0.03 -0.04 1.68 1.55 2wh3P1 LYS 3 HE2 0.01 0.13 -0.00 -0.04 2.99 3.08 2wh3P1 LYS 3 HE3 0.01 0.04 0.00 -0.04 2.99 3.00 2wh3P1 ILE 4 H -0.01 0.22 0.19 -0.55 8.25 8.10 2wh3P1 ILE 4 HA -0.08 0.30 0.91 -0.75 4.18 4.56 2wh3P1 ILE 4 HB 0.00 -0.11 0.09 -0.04 1.89 1.83 2wh3P1 ILE 4 HG12 -0.06 0.07 -0.25 -0.04 1.49 1.21 2wh3P1 ILE 4 HG13 0.01 0.10 -0.60 -0.04 1.21 0.68 2wh3P1 ILE 4 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 2wh3P1 ILE 4 HD13 0.07 -0.02 -0.24 -0.04 0.88 0.65 2wh3P1 ARG 5 H -0.03 0.66 0.37 -0.55 8.46 8.90 2wh3P1 ARG 5 HA -0.01 0.01 0.65 -0.75 4.34 4.24 2wh3P1 ARG 5 HB2 0.03 -0.09 0.19 -0.04 1.90 1.99 2wh3P1 ARG 5 HB3 0.01 -0.00 0.05 -0.04 1.80 1.81 2wh3P1 ARG 5 HG2 -0.01 -0.10 -0.38 -0.04 1.67 1.13 2wh3P1 ARG 5 HG3 0.02 0.08 -0.17 -0.04 1.67 1.55 2wh3P1 ARG 5 HD2 0.02 0.04 -0.08 -0.04 3.22 3.17 2wh3P1 ARG 5 HD3 0.01 -0.01 -0.09 -0.04 3.22 3.09 2wh3P1 LEU 6 H 0.06 0.13 0.15 -0.55 8.37 8.16 2wh3P1 LEU 6 HA 0.16 0.23 0.69 -0.75 4.35 4.67 2wh3P1 LEU 6 HB2 0.25 0.01 0.01 -0.04 1.64 1.87 2wh3P1 LEU 6 HB3 0.59 -0.08 -0.09 -0.04 1.64 2.02 2wh3P1 LEU 6 HG -0.07 0.05 -0.20 -0.04 1.64 1.38 2wh3P1 LEU 6 HD13 -0.06 -0.05 -0.14 -0.04 0.93 0.63 2wh3P1 LEU 6 HD23 -0.39 0.02 -0.09 -0.04 0.89 0.39 2wh3P1 ALA 7 H 0.25 -0.03 0.08 -0.55 8.40 8.16 2wh3P1 ALA 7 HA 0.00 0.08 0.78 -0.75 4.34 4.44 2wh3P1 ALA 7 HB3 0.12 0.06 -0.00 -0.04 1.41 1.55 2wh3P1 ARG 8 H -0.29 0.08 0.01 -0.55 8.46 7.70 2wh3P1 ARG 8 HA -0.49 -0.07 0.14 -0.75 4.34 3.16 2wh3P1 ARG 8 HB2 -0.61 -0.07 0.05 -0.04 1.90 1.23 2wh3P1 ARG 8 HB3 -0.29 0.01 0.02 -0.04 1.80 1.50 2wh3P1 ARG 8 HG2 -0.16 0.33 -0.13 -0.04 1.67 1.67 2wh3P1 ARG 8 HG3 -0.23 -0.31 0.04 -0.04 1.67 1.13 2wh3P1 ARG 8 HD2 -0.12 -0.01 -0.05 -0.04 3.22 3.00 2wh3P1 ARG 8 HD3 -0.06 0.14 -0.01 -0.04 3.22 3.26 2wh3P1 PHE 9 H 0.05 -0.07 0.04 -0.55 8.34 7.80 2wh3P1 PHE 9 HA -0.04 0.12 0.56 -0.75 4.62 4.50 2wh3P1 PHE 9 HB2 0.04 0.30 0.19 -0.04 3.15 3.64 2wh3P1 PHE 9 HB3 -0.01 -0.27 0.29 -0.04 3.06 3.02 2wh3P1 PHE 9 HD2 0.01 0.01 -0.06 -0.04 7.28 7.20 2wh3P1 PHE 9 HE2 0.05 -0.04 0.00 -0.04 7.38 7.35 2wh3P1 PHE 9 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.29 2wh3P1 GLY 10 H 0.18 0.12 0.17 -0.55 8.43 8.35 2wh3P1 GLY 10 HA2 -0.12 0.00 0.36 -0.51 4.01 3.75 2wh3P1 GLY 10 HA3 -0.01 0.16 0.44 -0.51 4.01 4.09 2wh3P1 SER 11 H 0.05 0.21 0.09 -0.55 8.46 8.27 2wh3P1 SER 11 HA -0.01 0.22 0.77 -0.75 4.49 4.72 2wh3P1 SER 11 HB2 0.03 0.06 -0.02 -0.04 3.95 3.98 2wh3P1 SER 11 HB3 0.01 -0.20 0.18 -0.04 3.93 3.88 2wh3P1 LYS 12 H 0.01 0.18 0.11 -0.55 8.42 8.16 2wh3P1 LYS 12 HA -0.08 0.07 0.62 -0.75 4.32 4.17 2wh3P1 LYS 12 HB2 -0.05 0.03 0.09 -0.04 1.87 1.89 2wh3P1 LYS 12 HB3 0.01 0.02 0.15 -0.04 1.79 1.92 2wh3P1 LYS 12 HG2 -0.26 0.03 -0.22 -0.04 1.46 0.97 2wh3P1 LYS 12 HG3 -0.24 -0.01 0.02 -0.04 1.46 1.19 2wh3P1 LYS 12 HD2 0.04 0.01 -0.02 -0.04 1.69 1.68 2wh3P1 LYS 12 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.60 2wh3P1 LYS 12 HE2 -0.05 0.00 -0.00 -0.04 2.99 2.90 2wh3P1 LYS 12 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 2wh3P1 HIS 13 H -0.13 0.15 0.17 -0.55 8.41 8.06 2wh3P1 HIS 13 HA 0.05 0.01 0.34 -0.75 4.63 4.27 2wh3P1 HIS 13 HB2 0.03 0.29 0.03 -0.04 3.26 3.58 2wh3P1 HIS 13 HB3 0.03 0.00 0.24 -0.04 3.20 3.43 2wh3P1 HIS 13 HD2 0.04 0.01 0.06 -0.04 6.97 7.03 2wh3P1 HIS 13 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 2wh3P1 ASN 14 H 0.10 0.17 -0.57 -0.55 8.53 7.68 2wh3P1 ASN 14 HA 0.16 0.17 0.59 -0.75 4.76 4.92 2wh3P1 ASN 14 HB2 0.11 0.14 -0.30 -0.04 2.88 2.78 2wh3P1 ASN 14 HB3 0.10 -0.27 -0.05 -0.04 2.79 2.53 2wh3P1 ASN 14 HD21 0.19 -0.02 0.01 -0.04 7.03 7.17 2wh3P1 ASN 14 HD22 0.13 0.10 0.05 -0.04 7.74 7.98 2wh3P1 PRO 15 HA 0.14 0.08 0.37 -0.51 4.44 4.52 2wh3P1 PRO 15 HB2 0.29 -0.03 0.04 -0.04 2.28 2.54 2wh3P1 PRO 15 HB3 0.50 -0.00 0.04 -0.04 2.02 2.51 2wh3P1 PRO 15 HG2 0.19 0.07 0.02 -0.04 2.03 2.26 2wh3P1 PRO 15 HG3 0.14 0.04 0.08 -0.04 2.03 2.24 2wh3P1 PRO 15 HD2 0.14 0.16 -0.08 -0.04 3.68 3.86 2wh3P1 PRO 15 HD3 0.14 -0.08 -0.20 -0.04 3.65 3.47 2wh3P1 HIS 16 H 0.18 0.10 -0.07 -0.55 8.41 8.08 2wh3P1 HIS 16 HA 0.19 0.10 0.64 -0.75 4.63 4.81 2wh3P1 HIS 16 HB2 0.12 -0.11 0.00 -0.04 3.26 3.24 2wh3P1 HIS 16 HB3 0.09 0.08 0.10 -0.04 3.20 3.44 2wh3P1 HIS 16 HD2 -0.01 0.03 0.05 -0.04 6.97 6.99 2wh3P1 HIS 16 HE1 0.04 -0.04 -0.04 -0.04 7.75 7.66 2wh3P1 TYR 17 H 0.67 0.05 -0.14 -0.55 8.29 8.32 2wh3P1 TYR 17 HA 0.30 0.23 0.25 -0.75 4.56 4.58 2wh3P1 TYR 17 HB2 0.38 -0.00 -0.10 -0.04 3.06 3.30 2wh3P1 TYR 17 HB3 0.18 -0.15 -0.05 -0.04 2.98 2.93 2wh3P1 TYR 17 HD2 0.15 -0.07 -0.20 -0.04 7.15 6.98 2wh3P1 TYR 17 HE2 0.09 0.03 -0.08 -0.04 6.85 6.85 2wh3P1 ARG 18 H 0.35 -0.16 0.00 -0.55 8.46 8.10 2wh3P1 ARG 18 HA 0.20 0.04 0.68 -0.75 4.34 4.50 2wh3P1 ARG 18 HB2 0.08 0.10 -0.21 -0.04 1.90 1.83 2wh3P1 ARG 18 HB3 0.37 0.01 0.12 -0.04 1.80 2.26 2wh3P1 ARG 18 HG2 0.03 0.11 -0.13 -0.04 1.67 1.64 2wh3P1 ARG 18 HG3 0.03 -0.01 0.03 -0.04 1.67 1.68 2wh3P1 ARG 18 HD2 0.21 0.01 -0.04 -0.04 3.22 3.36 2wh3P1 ARG 18 HD3 0.05 -0.05 -0.05 -0.04 3.22 3.13 2wh3P1 ILE 19 H 0.08 0.15 0.02 -0.55 8.25 7.95 2wh3P1 ILE 19 HA 0.02 0.31 0.53 -0.75 4.18 4.29 2wh3P1 ILE 19 HB -0.05 -0.12 0.05 -0.04 1.89 1.73 2wh3P1 ILE 19 HG12 0.00 0.06 -0.15 -0.04 1.49 1.36 2wh3P1 ILE 19 HG13 -0.08 0.05 -0.07 -0.04 1.21 1.07 2wh3P1 ILE 19 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.72 2wh3P1 ILE 19 HD13 -0.10 -0.04 -0.18 -0.04 0.88 0.52 2wh3P1 VAL 20 H -0.04 0.41 0.46 -0.55 8.24 8.53 2wh3P1 VAL 20 HA -0.20 -0.00 0.64 -0.75 4.13 3.82 2wh3P1 VAL 20 HB -0.27 0.18 -0.30 -0.04 2.12 1.69 2wh3P1 VAL 20 HG13 0.13 0.02 -0.23 -0.04 0.97 0.85 2wh3P1 VAL 20 HG23 -0.64 0.04 -0.36 -0.04 0.95 -0.05 2wh3P1 VAL 21 H -0.32 0.40 0.19 -0.55 8.24 7.95 2wh3P1 VAL 21 HA -0.24 0.40 1.12 -0.75 4.13 4.65 2wh3P1 VAL 21 HB -0.62 -0.02 0.05 -0.04 2.12 1.50 2wh3P1 VAL 21 HG13 -0.86 0.01 0.18 -0.04 0.97 0.26 2wh3P1 VAL 21 HG23 -1.10 0.04 -0.09 -0.04 0.95 -0.24 2wh3P1 THR 22 H -0.11 0.29 0.07 -0.55 8.28 7.97 2wh3P1 THR 22 HA -0.09 0.09 0.97 -0.75 4.39 4.61 2wh3P1 THR 22 HB 0.05 -0.06 -0.18 -0.04 4.32 4.08 2wh3P1 THR 22 HG23 -0.00 0.03 -0.26 -0.04 1.22 0.94 2wh3P1 ASP 23 H -0.03 0.18 0.10 -0.55 8.40 8.10 2wh3P1 ASP 23 HA -0.03 0.13 0.79 -0.75 4.63 4.76 2wh3P1 ASP 23 HB2 -0.02 0.05 0.07 -0.04 2.71 2.76 2wh3P1 ASP 23 HB3 -0.01 -0.03 0.18 -0.04 2.70 2.80 2wh3P1 ALA 24 H -0.01 0.37 0.21 -0.55 8.40 8.43 2wh3P1 ALA 24 HA -0.00 -0.01 0.29 -0.75 4.34 3.86 2wh3P1 ALA 24 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 2wh3P1 ARG 25 H -0.00 0.04 -0.15 -0.55 8.46 7.79 2wh3P1 ARG 25 HA -0.00 0.03 0.38 -0.75 4.34 3.99 2wh3P1 ARG 25 HB2 -0.00 -0.02 0.05 -0.04 1.90 1.89 2wh3P1 ARG 25 HB3 -0.00 -0.03 0.06 -0.04 1.80 1.78 2wh3P1 ARG 25 HG2 0.00 0.00 0.03 -0.04 1.67 1.67 2wh3P1 ARG 25 HG3 0.00 -0.00 0.03 -0.04 1.67 1.66 2wh3P1 ARG 25 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 2wh3P1 ARG 25 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 2wh3P1 ARG 26 H -0.01 0.61 -0.15 -0.55 8.46 8.36 2wh3P1 ARG 26 HA -0.01 -0.03 0.30 -0.75 4.34 3.85 2wh3P1 ARG 26 HB2 -0.01 0.05 -0.09 -0.04 1.90 1.81 2wh3P1 ARG 26 HB3 -0.02 -0.10 0.07 -0.04 1.80 1.71 2wh3P1 ARG 26 HG2 -0.02 -0.02 0.07 -0.04 1.67 1.66 2wh3P1 ARG 26 HG3 -0.01 0.02 0.09 -0.04 1.67 1.72 2wh3P1 ARG 26 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.08 2wh3P1 ARG 26 HD3 -0.03 -0.31 0.08 -0.04 3.22 2.92 2wh3P1 LYS 27 H -0.03 -0.01 0.13 -0.55 8.42 7.96 2wh3P1 LYS 27 HA -0.02 0.23 0.69 -0.75 4.32 4.46 2wh3P1 LYS 27 HB2 -0.05 -0.08 -0.00 -0.04 1.87 1.70 2wh3P1 LYS 27 HB3 -0.03 0.09 0.08 -0.04 1.79 1.88 2wh3P1 LYS 27 HG2 -0.04 -0.10 0.18 -0.04 1.46 1.46 2wh3P1 LYS 27 HG3 -0.05 0.00 -0.04 -0.04 1.46 1.33 2wh3P1 LYS 27 HD2 -0.03 0.06 0.01 -0.04 1.69 1.69 2wh3P1 LYS 27 HD3 -0.03 0.01 0.02 -0.04 1.68 1.63 2wh3P1 LYS 27 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.89 2wh3P1 LYS 27 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 2wh3P1 ARG 28 H -0.03 0.15 0.13 -0.55 8.46 8.15 2wh3P1 ARG 28 HA -0.01 0.13 0.33 -0.75 4.34 4.04 2wh3P1 ARG 28 HB2 -0.03 0.03 0.16 -0.04 1.90 2.03 2wh3P1 ARG 28 HB3 -0.06 -0.07 0.15 -0.04 1.80 1.78 2wh3P1 ARG 28 HG2 -0.07 -0.04 -0.07 -0.04 1.67 1.45 2wh3P1 ARG 28 HG3 -0.00 0.11 0.11 -0.04 1.67 1.85 2wh3P1 ARG 28 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 2wh3P1 ARG 28 HD3 -0.00 0.02 0.05 -0.04 3.22 3.25 2wh3P1 ASP 29 H -0.09 0.05 -0.14 -0.55 8.40 7.68 2wh3P1 ASP 29 HA -0.12 0.22 0.68 -0.75 4.63 4.66 2wh3P1 ASP 29 HB2 -0.18 -0.04 0.04 -0.04 2.71 2.49 2wh3P1 ASP 29 HB3 -0.37 0.11 0.13 -0.04 2.70 2.53 2wh3P1 GLY 30 H -0.06 0.39 -0.80 -0.55 8.43 7.42 2wh3P1 GLY 30 HA2 -0.08 0.05 0.22 -0.51 4.01 3.68 2wh3P1 GLY 30 HA3 -0.06 -0.10 0.28 -0.51 4.01 3.63 2wh3P1 LYS 31 H -0.06 0.08 0.05 -0.55 8.42 7.94 2wh3P1 LYS 31 HA -0.21 0.22 0.85 -0.75 4.32 4.42 2wh3P1 LYS 31 HB2 -0.07 -0.01 0.06 -0.04 1.87 1.81 2wh3P1 LYS 31 HB3 -0.04 -0.06 0.19 -0.04 1.79 1.84 2wh3P1 LYS 31 HG2 -0.01 0.05 -0.22 -0.04 1.46 1.23 2wh3P1 LYS 31 HG3 -0.06 0.05 -0.03 -0.04 1.46 1.39 2wh3P1 LYS 31 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 2wh3P1 LYS 31 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.58 2wh3P1 LYS 31 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 2wh3P1 LYS 31 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 2wh3P1 TYR 32 H -0.39 0.26 -0.06 -0.55 8.29 7.54 2wh3P1 TYR 32 HA -0.06 0.01 0.39 -0.75 4.56 4.14 2wh3P1 TYR 32 HB2 -0.07 -0.12 -0.23 -0.04 3.06 2.60 2wh3P1 TYR 32 HB3 -0.02 0.07 -0.19 -0.04 2.98 2.80 2wh3P1 TYR 32 HD2 0.02 0.05 -0.25 -0.04 7.15 6.93 2wh3P1 TYR 32 HE2 0.06 0.03 -0.07 -0.04 6.85 6.82 2wh3P1 ILE 33 H -0.05 0.43 0.21 -0.55 8.25 8.28 2wh3P1 ILE 33 HA 0.01 0.10 0.54 -0.75 4.18 4.08 2wh3P1 ILE 33 HB -0.43 0.23 0.23 -0.04 1.89 1.88 2wh3P1 ILE 33 HG12 -0.13 -0.08 0.25 -0.04 1.49 1.48 2wh3P1 ILE 33 HG13 -0.19 -0.02 0.03 -0.04 1.21 0.99 2wh3P1 ILE 33 HG23 -0.11 -0.02 -0.02 -0.04 0.93 0.73 2wh3P1 ILE 33 HD13 -0.02 -0.00 -0.02 -0.04 0.88 0.80 2wh3P1 GLU 34 H -0.24 0.05 -0.09 -0.55 8.60 7.78 2wh3P1 GLU 34 HA -0.11 0.07 0.40 -0.75 4.29 3.90 2wh3P1 GLU 34 HB2 -0.01 0.24 -0.09 -0.04 2.09 2.19 2wh3P1 GLU 34 HB3 -0.17 -0.09 -0.06 -0.04 1.99 1.64 2wh3P1 GLU 34 HG2 -0.06 0.10 -0.18 -0.04 2.34 2.16 2wh3P1 GLU 34 HG3 0.04 0.02 -0.01 -0.04 2.34 2.35 2wh3P1 LYS 35 H -0.32 0.19 0.05 -0.55 8.42 7.79 2wh3P1 LYS 35 HA -0.46 0.07 0.61 -0.75 4.32 3.79 2wh3P1 LYS 35 HB2 -0.58 0.02 0.03 -0.04 1.87 1.30 2wh3P1 LYS 35 HB3 -0.20 -0.02 0.12 -0.04 1.79 1.64 2wh3P1 LYS 35 HG2 -0.10 0.01 -0.66 -0.04 1.46 0.67 2wh3P1 LYS 35 HG3 -0.12 0.15 -0.15 -0.04 1.46 1.29 2wh3P1 LYS 35 HD2 -0.03 -0.00 -0.08 -0.04 1.69 1.54 2wh3P1 LYS 35 HD3 -0.03 -0.03 -0.09 -0.04 1.68 1.50 2wh3P1 LYS 35 HE2 0.04 0.01 -0.24 -0.04 2.99 2.76 2wh3P1 LYS 35 HE3 0.06 0.04 -0.28 -0.04 2.99 2.77 2wh3P1 ILE 36 H -0.16 0.22 0.23 -0.55 8.25 7.99 2wh3P1 ILE 36 HA -0.05 0.16 0.74 -0.75 4.18 4.27 2wh3P1 ILE 36 HB -0.04 -0.12 -0.04 -0.04 1.89 1.65 2wh3P1 ILE 36 HG12 -0.12 0.06 -0.01 -0.04 1.49 1.38 2wh3P1 ILE 36 HG13 -0.08 -0.16 0.05 -0.04 1.21 0.97 2wh3P1 ILE 36 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 2wh3P1 ILE 36 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.65 2wh3P1 GLY 37 H -0.09 0.21 0.14 -0.55 8.43 8.15 2wh3P1 GLY 37 HA2 -0.15 0.19 0.64 -0.51 4.01 4.18 2wh3P1 GLY 37 HA3 -0.18 0.10 0.21 -0.51 4.01 3.63 2wh3P1 TYR 38 H -0.60 0.15 0.08 -0.55 8.29 7.36 2wh3P1 TYR 38 HA 0.05 0.07 0.96 -0.75 4.56 4.89 2wh3P1 TYR 38 HB2 0.05 -0.01 0.23 -0.04 3.06 3.29 2wh3P1 TYR 38 HB3 -0.00 0.03 0.00 -0.04 2.98 2.97 2wh3P1 TYR 38 HD2 -0.01 0.04 -0.19 -0.04 7.15 6.95 2wh3P1 TYR 38 HE2 -0.02 0.20 -0.09 -0.04 6.85 6.90 2wh3P1 TYR 39 H 0.39 0.39 0.14 -0.55 8.29 8.67 2wh3P1 TYR 39 HA 0.01 0.19 0.49 -0.75 4.56 4.49 2wh3P1 TYR 39 HB2 -0.00 0.18 -0.25 -0.04 3.06 2.95 2wh3P1 TYR 39 HB3 0.13 -0.15 -0.25 -0.04 2.98 2.66 2wh3P1 TYR 39 HD2 -0.17 0.01 0.04 -0.04 7.15 6.98 2wh3P1 TYR 39 HE2 -0.25 0.03 -0.03 -0.04 6.85 6.56 2wh3P1 ASP 40 H -2.08 0.12 0.00 -0.55 8.40 5.90 2wh3P1 ASP 40 HA -0.23 0.03 0.42 -0.75 4.63 4.09 2wh3P1 ASP 40 HB2 -0.18 0.36 0.45 -0.04 2.71 3.30 2wh3P1 ASP 40 HB3 -0.09 0.08 0.01 -0.04 2.70 2.65 2wh3P1 PRO 41 HA -0.10 0.17 0.59 -0.51 4.44 4.59 2wh3P1 PRO 41 HB2 0.06 0.07 0.08 -0.04 2.28 2.45 2wh3P1 PRO 41 HB3 0.12 0.00 0.10 -0.04 2.02 2.21 2wh3P1 PRO 41 HG2 0.07 0.10 -0.00 -0.04 2.03 2.16 2wh3P1 PRO 41 HG3 0.12 0.00 0.02 -0.04 2.03 2.13 2wh3P1 PRO 41 HD2 0.04 0.25 0.05 -0.04 3.68 3.98 2wh3P1 PRO 41 HD3 -0.03 0.02 0.08 -0.04 3.65 3.67 2wh3P1 ARG 42 H -0.08 0.08 -0.33 -0.55 8.46 7.58 2wh3P1 ARG 42 HA -0.00 0.24 0.76 -0.75 4.34 4.58 2wh3P1 ARG 42 HB2 -0.03 -0.04 0.03 -0.04 1.90 1.82 2wh3P1 ARG 42 HB3 0.00 0.05 0.12 -0.04 1.80 1.93 2wh3P1 ARG 42 HG2 0.04 0.01 -0.13 -0.04 1.67 1.55 2wh3P1 ARG 42 HG3 0.03 0.03 -0.04 -0.04 1.67 1.64 2wh3P1 ARG 42 HD2 0.04 0.01 0.02 -0.04 3.22 3.24 2wh3P1 ARG 42 HD3 0.08 0.03 -0.06 -0.04 3.22 3.23 2wh3P1 LYS 43 H 0.04 0.28 -0.25 -0.55 8.42 7.94 2wh3P1 LYS 43 HA 0.18 0.05 0.34 -0.75 4.32 4.14 2wh3P1 LYS 43 HB2 -0.18 0.13 -0.15 -0.04 1.87 1.62 2wh3P1 LYS 43 HB3 -0.39 0.00 0.17 -0.04 1.79 1.53 2wh3P1 LYS 43 HG2 -1.13 -0.01 -0.02 -0.04 1.46 0.26 2wh3P1 LYS 43 HG3 0.16 0.08 -0.01 -0.04 1.46 1.65 2wh3P1 LYS 43 HD2 -0.04 0.07 -0.37 -0.04 1.69 1.31 2wh3P1 LYS 43 HD3 -0.20 -0.00 -0.16 -0.04 1.68 1.28 2wh3P1 LYS 43 HE2 -0.32 -0.03 -0.03 -0.04 2.99 2.56 2wh3P1 LYS 43 HE3 0.20 -0.01 -0.01 -0.04 2.99 3.12 2wh3P1 THR 44 H -0.01 -0.04 -0.58 -0.55 8.28 7.11 2wh3P1 THR 44 HA -0.01 0.12 0.32 -0.75 4.39 4.07 2wh3P1 THR 44 HB 0.03 0.00 0.10 -0.04 4.32 4.41 2wh3P1 THR 44 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 2wh3P1 THR 45 H 0.08 0.00 -0.75 -0.55 8.28 7.07 2wh3P1 THR 45 HA 0.05 0.29 0.95 -0.75 4.39 4.92 2wh3P1 THR 45 HB 0.06 0.07 -0.16 -0.04 4.32 4.25 2wh3P1 THR 45 HG23 0.10 -0.02 -0.26 -0.04 1.22 1.00 2wh3P1 PRO 46 HA 0.08 0.14 0.49 -0.51 4.44 4.64 2wh3P1 PRO 46 HB2 0.07 0.04 0.04 -0.04 2.28 2.40 2wh3P1 PRO 46 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 2wh3P1 PRO 46 HG2 0.07 0.01 0.05 -0.04 2.03 2.11 2wh3P1 PRO 46 HG3 0.04 0.06 0.07 -0.04 2.03 2.16 2wh3P1 PRO 46 HD2 0.05 0.09 0.23 -0.04 3.68 4.00 2wh3P1 PRO 46 HD3 0.03 0.19 0.16 -0.04 3.65 4.00 2wh3P1 ASP 47 H 0.15 0.07 -0.41 -0.55 8.40 7.66 2wh3P1 ASP 47 HA 0.20 0.24 0.73 -0.75 4.63 5.05 2wh3P1 ASP 47 HB2 0.13 -0.01 0.04 -0.04 2.71 2.83 2wh3P1 ASP 47 HB3 0.21 0.06 0.14 -0.04 2.70 3.07 2wh3P1 TRP 48 H 0.54 0.39 -0.61 -0.55 7.97 7.74 2wh3P1 TRP 48 HA -0.00 -0.06 0.18 -0.75 4.62 3.98 2wh3P1 TRP 48 HB2 -0.09 -0.10 0.18 -0.04 3.23 3.19 2wh3P1 TRP 48 HB3 -0.02 0.36 0.16 -0.04 3.23 3.68 2wh3P1 TRP 48 HD1 0.03 0.10 -0.12 -0.04 7.22 7.18 2wh3P1 TRP 48 HE1 0.02 0.01 -0.05 -0.04 10.20 10.14 2wh3P1 TRP 48 HE3 -0.13 0.05 0.07 -0.04 7.59 7.54 2wh3P1 TRP 48 HZ2 0.03 0.01 -0.03 -0.04 7.44 7.41 2wh3P1 TRP 48 HZ3 0.02 -0.04 -0.01 -0.04 7.13 7.06 2wh3P1 TRP 48 HH2 0.05 -0.03 -0.03 -0.04 7.19 7.14 2wh3P1 LEU 49 H -0.04 0.21 -1.12 -0.55 8.37 6.88 2wh3P1 LEU 49 HA -0.12 0.00 0.30 -0.75 4.35 3.78 2wh3P1 LEU 49 HB2 -0.98 0.10 -0.08 -0.04 1.64 0.64 2wh3P1 LEU 49 HB3 -0.89 -0.02 -0.19 -0.04 1.64 0.50 2wh3P1 LEU 49 HG -0.28 -0.00 -0.27 -0.04 1.64 1.04 2wh3P1 LEU 49 HD13 -0.07 -0.08 0.16 -0.04 0.93 0.90 2wh3P1 LEU 49 HD23 -0.33 0.02 -0.10 -0.04 0.89 0.43 2wh3P1 LYS 50 H -0.35 0.43 0.16 -0.55 8.42 8.10 2wh3P1 LYS 50 HA -0.26 0.11 0.55 -0.75 4.32 3.97 2wh3P1 LYS 50 HB2 -0.70 0.15 -0.24 -0.04 1.87 1.04 2wh3P1 LYS 50 HB3 -1.50 -0.20 -0.01 -0.04 1.79 0.04 2wh3P1 LYS 50 HG2 -0.18 0.02 0.19 -0.04 1.46 1.45 2wh3P1 LYS 50 HG3 -0.19 -0.01 0.05 -0.04 1.46 1.26 2wh3P1 LYS 50 HD2 -0.31 -0.09 -0.06 -0.04 1.69 1.18 2wh3P1 LYS 50 HD3 -0.23 0.08 0.06 -0.04 1.68 1.54 2wh3P1 LYS 50 HE2 -0.08 -0.01 0.13 -0.04 2.99 2.99 2wh3P1 LYS 50 HE3 -0.06 -0.06 0.04 -0.04 2.99 2.87 2wh3P1 VAL 51 H -0.18 0.36 0.25 -0.55 8.24 8.13 2wh3P1 VAL 51 HA -0.15 0.07 0.50 -0.75 4.13 3.80 2wh3P1 VAL 51 HB -0.09 0.06 -0.10 -0.04 2.12 1.96 2wh3P1 VAL 51 HG13 -0.06 -0.08 -0.06 -0.04 0.97 0.73 2wh3P1 VAL 51 HG23 -0.12 0.03 -0.32 -0.04 0.95 0.50 2wh3P1 ASP 52 H -0.06 0.14 -0.08 -0.55 8.40 7.85 2wh3P1 ASP 52 HA -0.04 0.21 0.80 -0.75 4.63 4.85 2wh3P1 ASP 52 HB2 -0.05 0.25 -0.16 -0.04 2.71 2.71 2wh3P1 ASP 52 HB3 -0.02 -0.08 0.15 -0.04 2.70 2.71 2wh3P1 VAL 53 H -0.03 0.33 0.04 -0.55 8.24 8.02 2wh3P1 VAL 53 HA -0.04 0.02 0.33 -0.75 4.13 3.68 2wh3P1 VAL 53 HB -0.04 0.07 0.03 -0.04 2.12 2.14 2wh3P1 VAL 53 HG13 -0.04 0.02 0.14 -0.04 0.97 1.06 2wh3P1 VAL 53 HG23 -0.02 -0.00 0.07 -0.04 0.95 0.96 2wh3P1 GLU 54 H -0.02 0.07 -0.32 -0.55 8.60 7.79 2wh3P1 GLU 54 HA -0.01 0.09 0.33 -0.75 4.29 3.95 2wh3P1 GLU 54 HB2 -0.01 -0.05 0.05 -0.04 2.09 2.04 2wh3P1 GLU 54 HB3 -0.00 0.05 0.01 -0.04 1.99 2.01 2wh3P1 GLU 54 HG2 -0.01 -0.08 0.06 -0.04 2.34 2.27 2wh3P1 GLU 54 HG3 -0.01 0.04 0.03 -0.04 2.34 2.37 2wh3P1 ARG 55 H 0.01 0.24 -0.14 -0.55 8.46 8.02 2wh3P1 ARG 55 HA 0.03 0.12 0.70 -0.75 4.34 4.44 2wh3P1 ARG 55 HB2 0.06 0.02 0.13 -0.04 1.90 2.07 2wh3P1 ARG 55 HB3 0.16 -0.01 -0.02 -0.04 1.80 1.90 2wh3P1 ARG 55 HG2 0.01 -0.05 -0.00 -0.04 1.67 1.58 2wh3P1 ARG 55 HG3 0.03 0.07 -0.00 -0.04 1.67 1.73 2wh3P1 ARG 55 HD2 -0.03 0.01 -0.13 -0.04 3.22 3.04 2wh3P1 ARG 55 HD3 -0.03 0.03 -0.03 -0.04 3.22 3.15 2wh3P1 ALA 56 H 0.04 0.58 0.07 -0.55 8.40 8.54 2wh3P1 ALA 56 HA 0.13 0.00 0.28 -0.75 4.34 3.99 2wh3P1 ALA 56 HB3 -0.03 -0.02 -0.07 -0.04 1.41 1.25 2wh3P1 ARG 57 H 0.00 0.68 -0.38 -0.55 8.46 8.21 2wh3P1 ARG 57 HA -0.07 0.02 0.42 -0.75 4.34 3.96 2wh3P1 ARG 57 HB2 -0.06 0.02 0.08 -0.04 1.90 1.91 2wh3P1 ARG 57 HB3 -0.03 0.09 0.02 -0.04 1.80 1.84 2wh3P1 ARG 57 HG2 -0.07 -0.03 -0.07 -0.04 1.67 1.46 2wh3P1 ARG 57 HG3 -0.08 -0.01 0.05 -0.04 1.67 1.59 2wh3P1 ARG 57 HD2 -0.05 -0.02 -0.03 -0.04 3.22 3.08 2wh3P1 ARG 57 HD3 -0.05 -0.02 -0.02 -0.04 3.22 3.09 2wh3P1 TYR 58 H 0.08 0.27 -0.29 -0.55 8.29 7.80 2wh3P1 TYR 58 HA -0.18 0.04 0.41 -0.75 4.56 4.07 2wh3P1 TYR 58 HB2 -0.23 0.06 0.23 -0.04 3.06 3.07 2wh3P1 TYR 58 HB3 -0.37 0.08 0.31 -0.04 2.98 2.96 2wh3P1 TYR 58 HD2 -0.64 0.05 -0.23 -0.04 7.15 6.28 2wh3P1 TYR 58 HE2 -0.65 0.00 -0.06 -0.04 6.85 6.10 2wh3P1 TRP 59 H 0.09 0.30 0.01 -0.55 7.97 7.82 2wh3P1 TRP 59 HA 0.29 0.04 0.20 -0.75 4.62 4.39 2wh3P1 TRP 59 HB2 0.04 0.00 -0.07 -0.04 3.23 3.16 2wh3P1 TRP 59 HB3 0.05 0.06 -0.10 -0.04 3.23 3.20 2wh3P1 TRP 59 HD1 -0.06 -0.01 -0.14 -0.04 7.22 6.98 2wh3P1 TRP 59 HE1 -0.22 -0.02 -0.05 -0.04 10.20 9.87 2wh3P1 TRP 59 HE3 0.10 0.08 -0.03 -0.04 7.59 7.69 2wh3P1 TRP 59 HZ2 -0.20 0.01 -0.05 -0.04 7.44 7.16 2wh3P1 TRP 59 HZ3 0.06 0.01 -0.02 -0.04 7.13 7.14 2wh3P1 TRP 59 HH2 -0.05 -0.00 -0.02 -0.04 7.19 7.07 2wh3P1 LEU 60 H 0.14 0.28 -0.83 -0.55 8.37 7.41 2wh3P1 LEU 60 HA 0.08 -0.08 0.43 -0.75 4.35 4.03 2wh3P1 LEU 60 HB2 -0.04 0.16 0.11 -0.04 1.64 1.83 2wh3P1 LEU 60 HB3 -0.04 -0.09 -0.01 -0.04 1.64 1.46 2wh3P1 LEU 60 HG 0.05 0.06 -0.04 -0.04 1.64 1.67 2wh3P1 LEU 60 HD13 -0.20 -0.03 -0.14 -0.04 0.93 0.52 2wh3P1 LEU 60 HD23 0.03 -0.04 -0.08 -0.04 0.89 0.76 2wh3P1 SER 61 H -0.04 0.68 0.02 -0.55 8.46 8.56 2wh3P1 SER 61 HA -0.06 -0.06 0.41 -0.75 4.49 4.02 2wh3P1 SER 61 HB2 -0.15 -0.13 0.13 -0.04 3.95 3.75 2wh3P1 SER 61 HB3 -0.15 0.14 0.25 -0.04 3.93 4.13 2wh3P1 VAL 62 H -0.02 0.26 -0.66 -0.55 8.24 7.28 2wh3P1 VAL 62 HA -0.04 0.13 0.84 -0.75 4.13 4.31 2wh3P1 VAL 62 HB 0.06 -0.00 0.19 -0.04 2.12 2.32 2wh3P1 VAL 62 HG13 -0.15 -0.03 -0.08 -0.04 0.97 0.68 2wh3P1 VAL 62 HG23 0.02 0.07 -0.11 -0.04 0.95 0.88 2wh3P1 GLY 63 H 0.02 0.28 -0.40 -0.55 8.43 7.79 2wh3P1 GLY 63 HA2 0.04 -0.10 0.41 -0.51 4.01 3.84 2wh3P1 GLY 63 HA3 0.04 -0.02 0.36 -0.51 4.01 3.88 2wh3P1 ALA 64 H 0.06 -0.15 0.20 -0.55 8.40 7.96 2wh3P1 ALA 64 HA 0.07 0.34 0.77 -0.75 4.34 4.77 2wh3P1 ALA 64 HB3 0.15 -0.01 -0.26 -0.04 1.41 1.25 2wh3P1 GLN 65 H 0.06 -0.11 0.15 -0.55 8.47 8.02 2wh3P1 GLN 65 HA 0.07 -0.02 0.41 -0.75 4.36 4.07 2wh3P1 GLN 65 HB2 0.05 0.04 0.06 -0.04 2.15 2.26 2wh3P1 GLN 65 HB3 0.05 -0.05 0.13 -0.04 2.02 2.11 2wh3P1 GLN 65 HG2 0.03 0.08 0.02 -0.04 2.40 2.49 2wh3P1 GLN 65 HG3 0.03 -0.03 -0.02 -0.04 2.39 2.32 2wh3P1 GLN 65 HE21 0.03 0.02 -0.07 -0.04 6.97 6.91 2wh3P1 GLN 65 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.62 2wh3P1 PRO 66 HA 0.01 -0.01 0.74 -0.51 4.44 4.68 2wh3P1 PRO 66 HB2 0.01 -0.08 0.15 -0.04 2.28 2.32 2wh3P1 PRO 66 HB3 0.02 -0.04 0.12 -0.04 2.02 2.07 2wh3P1 PRO 66 HG2 0.08 0.01 0.04 -0.04 2.03 2.11 2wh3P1 PRO 66 HG3 0.08 -0.01 -0.04 -0.04 2.03 2.02 2wh3P1 PRO 66 HD2 0.09 0.05 0.18 -0.04 3.68 3.96 2wh3P1 PRO 66 HD3 0.06 0.12 -0.02 -0.04 3.65 3.77 2wh3P1 THR 67 H 0.00 0.39 0.35 -0.55 8.28 8.48 2wh3P1 THR 67 HA 0.00 0.15 0.40 -0.75 4.39 4.20 2wh3P1 THR 67 HB -0.02 -0.24 -0.02 -0.04 4.32 3.99 2wh3P1 THR 67 HG23 0.00 0.01 0.13 -0.04 1.22 1.32 2wh3P1 ASP 68 H -0.01 0.17 0.19 -0.55 8.40 8.21 2wh3P1 ASP 68 HA -0.01 0.20 0.50 -0.75 4.63 4.56 2wh3P1 ASP 68 HB2 -0.01 -0.14 0.24 -0.04 2.71 2.76 2wh3P1 ASP 68 HB3 -0.02 0.06 0.05 -0.04 2.70 2.76 2wh3P1 THR 69 H -0.03 0.14 0.05 -0.55 8.28 7.90 2wh3P1 THR 69 HA -0.06 0.10 0.30 -0.75 4.39 3.98 2wh3P1 THR 69 HB -0.05 0.05 0.10 -0.04 4.32 4.39 2wh3P1 THR 69 HG23 -0.05 -0.01 -0.04 -0.04 1.22 1.09 2wh3P1 ALA 70 H -0.03 0.04 -1.41 -0.55 8.40 6.45 2wh3P1 ALA 70 HA -0.10 0.10 0.54 -0.75 4.34 4.13 2wh3P1 ALA 70 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 2wh3P1 ARG 71 H 0.02 0.66 -0.01 -0.55 8.46 8.58 2wh3P1 ARG 71 HA 0.17 0.01 0.29 -0.75 4.34 4.06 2wh3P1 ARG 71 HB2 0.20 -0.06 0.07 -0.04 1.90 2.07 2wh3P1 ARG 71 HB3 0.11 0.12 0.12 -0.04 1.80 2.11 2wh3P1 ARG 71 HG2 -0.01 0.47 0.22 -0.04 1.67 2.31 2wh3P1 ARG 71 HG3 -0.07 -0.10 -0.24 -0.04 1.67 1.21 2wh3P1 ARG 71 HD2 0.01 0.14 0.04 -0.04 3.22 3.37 2wh3P1 ARG 71 HD3 -0.03 -0.08 0.03 -0.04 3.22 3.09 2wh3P1 ARG 72 H -0.04 0.26 -0.72 -0.55 8.46 7.41 2wh3P1 ARG 72 HA -0.06 0.04 0.38 -0.75 4.34 3.95 2wh3P1 ARG 72 HB2 -0.05 0.04 -0.01 -0.04 1.90 1.84 2wh3P1 ARG 72 HB3 -0.07 0.13 -0.06 -0.04 1.80 1.75 2wh3P1 ARG 72 HG2 -0.03 -0.03 -0.00 -0.04 1.67 1.57 2wh3P1 ARG 72 HG3 -0.04 0.00 -0.02 -0.04 1.67 1.58 2wh3P1 ARG 72 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 2wh3P1 ARG 72 HD3 -0.03 -0.05 -0.02 -0.04 3.22 3.08 2wh3P1 LEU 73 H -0.09 0.51 -0.25 -0.55 8.37 8.00 2wh3P1 LEU 73 HA -0.08 0.07 0.45 -0.75 4.35 4.03 2wh3P1 LEU 73 HB2 -0.16 0.09 0.00 -0.04 1.64 1.53 2wh3P1 LEU 73 HB3 -0.17 0.01 0.07 -0.04 1.64 1.50 2wh3P1 LEU 73 HG -0.30 0.16 0.08 -0.04 1.64 1.54 2wh3P1 LEU 73 HD13 -0.92 -0.02 0.00 -0.04 0.93 -0.04 2wh3P1 LEU 73 HD23 -0.15 -0.01 -0.07 -0.04 0.89 0.62 2wh3P1 LEU 74 H 0.07 0.33 -0.76 -0.55 8.37 7.47 2wh3P1 LEU 74 HA 0.03 0.16 0.51 -0.75 4.35 4.30 2wh3P1 LEU 74 HB2 0.47 0.21 0.06 -0.04 1.64 2.33 2wh3P1 LEU 74 HB3 0.10 -0.07 -0.08 -0.04 1.64 1.55 2wh3P1 LEU 74 HG 0.04 0.08 -0.22 -0.04 1.64 1.50 2wh3P1 LEU 74 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.80 2wh3P1 LEU 74 HD23 -0.03 0.00 -0.17 -0.04 0.89 0.65 2wh3P1 ARG 75 H 0.10 0.40 -0.10 -0.55 8.46 8.31 2wh3P1 ARG 75 HA 0.21 -0.09 0.74 -0.75 4.34 4.44 2wh3P1 ARG 75 HB2 -0.07 0.17 0.20 -0.04 1.90 2.16 2wh3P1 ARG 75 HB3 -0.03 0.05 -0.01 -0.04 1.80 1.77 2wh3P1 ARG 75 HG2 -0.04 -0.16 0.10 -0.04 1.67 1.53 2wh3P1 ARG 75 HG3 -0.72 0.07 0.04 -0.04 1.67 1.02 2wh3P1 ARG 75 HD2 -0.11 0.02 0.01 -0.04 3.22 3.09 2wh3P1 ARG 75 HD3 -0.26 0.00 0.00 -0.04 3.22 2.93 2wh3P1 GLN 76 H 0.01 0.40 -0.04 -0.55 8.47 8.30 2wh3P1 GLN 76 HA 0.04 0.08 0.38 -0.75 4.36 4.10 2wh3P1 GLN 76 HB2 0.02 0.02 0.10 -0.04 2.15 2.25 2wh3P1 GLN 76 HB3 -0.03 0.02 -0.00 -0.04 2.02 1.96 2wh3P1 GLN 76 HG2 -0.01 0.03 0.04 -0.04 2.40 2.42 2wh3P1 GLN 76 HG3 0.10 -0.00 0.10 -0.04 2.39 2.55 2wh3P1 GLN 76 HE21 0.16 -0.02 -0.04 -0.04 6.97 7.02 2wh3P1 GLN 76 HE22 0.04 0.03 -0.04 -0.04 7.69 7.68 2wh3P1 ALA 77 H 0.03 -0.24 -1.67 -0.55 8.40 5.98 2wh3P1 ALA 77 HA -0.01 0.10 0.46 -0.75 4.34 4.13 2wh3P1 ALA 77 HB3 -0.05 -0.00 -0.15 -0.04 1.41 1.16 2wh3P1 GLY 78 H 0.06 0.24 -0.52 -0.55 8.43 7.67 2wh3P1 GLY 78 HA2 0.15 -0.27 0.67 -0.51 4.01 4.05 2wh3P1 GLY 78 HA3 0.06 0.01 0.33 -0.51 4.01 3.91 2wh3P1 VAL 79 H 0.28 -0.31 0.21 -0.55 8.24 7.87 2wh3P1 VAL 79 HA -0.05 0.23 0.85 -0.75 4.13 4.40 2wh3P1 VAL 79 HB -0.47 -0.06 -0.11 -0.04 2.12 1.44 2wh3P1 VAL 79 HG13 -0.19 -0.01 -0.06 -0.04 0.97 0.66 2wh3P1 VAL 79 HG23 -0.04 0.11 -0.26 -0.04 0.95 0.71 2wh3P1 PHE 80 H 0.45 -0.26 0.18 -0.55 8.34 8.17 2wh3P1 PHE 80 HA -0.00 0.22 0.62 -0.75 4.62 4.70 2wh3P1 PHE 80 HB2 -0.00 -0.02 0.01 -0.04 3.15 3.10 2wh3P1 PHE 80 HB3 -0.00 0.06 0.06 -0.04 3.06 3.13 2wh3P1 PHE 80 HD2 -0.00 -0.10 0.01 -0.04 7.28 7.15 2wh3P1 PHE 80 HE2 -0.01 -0.05 -0.12 -0.04 7.38 7.17 2wh3P1 PHE 80 HZ -0.01 -0.03 0.01 -0.04 7.32 7.25 2wh3P1 ARG 81 H 0.16 -0.11 -0.05 -0.55 8.46 7.91 2wh3P1 ARG 81 HA 0.07 0.03 0.45 -0.75 4.34 4.13 2wh3P1 ARG 81 HB2 0.07 -0.04 0.10 -0.04 1.90 1.99 2wh3P1 ARG 81 HB3 0.05 0.06 0.03 -0.04 1.80 1.91 2wh3P1 ARG 81 HG2 0.03 -0.02 -0.22 -0.04 1.67 1.42 2wh3P1 ARG 81 HG3 0.03 0.00 0.02 -0.04 1.67 1.68 2wh3P1 ARG 81 HD2 0.03 0.04 -0.05 -0.04 3.22 3.20 2wh3P1 ARG 81 HD3 0.02 0.03 -0.03 -0.04 3.22 3.20 2wh3P1 GLN 82 H 0.04 0.12 0.18 -0.55 8.47 8.26 2wh3P1 GLN 82 HA 0.01 0.21 0.81 -0.75 4.36 4.65 2wh3P1 GLN 82 HB2 0.01 -0.01 0.14 -0.04 2.15 2.24 2wh3P1 GLN 82 HB3 0.02 0.06 -0.01 -0.04 2.02 2.05 2wh3P1 GLN 82 HG2 0.01 0.15 -0.23 -0.04 2.40 2.29 2wh3P1 GLN 82 HG3 0.01 -0.04 0.00 -0.04 2.39 2.32 2wh3P1 GLN 82 HE21 0.02 -0.05 0.00 -0.04 6.97 6.90 2wh3P1 GLN 82 HE22 0.02 0.03 -0.03 -0.04 7.69 7.66 2wh3P1 GLU 83 H 0.02 -0.09 -0.20 -0.55 8.60 7.79 2wh3P1 GLU 83 HA 0.01 -0.13 0.13 -0.75 4.29 3.55 2wh3P1 GLU 83 HB2 0.01 0.28 0.02 -0.04 2.09 2.36 2wh3P1 GLU 83 HB3 0.01 -0.09 0.04 -0.04 1.99 1.91 2wh3P1 GLU 83 HG2 0.01 -0.01 -0.44 -0.04 2.34 1.86 2wh3P1 GLU 83 HG3 0.01 -0.03 -0.13 -0.04 2.34 2.15