============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 2 0.900 4.880 47.104 2.725 -99.200 -91.000 TRP 15 1.040 11.509 7.594 8.835 -99.200 -91.000 TRP6 15 1.020 12.013 5.286 8.904 -99.200 -91.000 TYR 25 0.840 13.072 39.354 6.461 -99.200 -91.000 TYR 31 0.840 9.561 47.795 5.712 -99.200 -91.000 TRP 38 1.040 9.115 28.695 10.372 -99.200 -91.000 TRP6 38 1.020 9.228 27.946 8.135 -99.200 -91.000 HIS 42 0.900 -3.179 17.833 13.621 -99.200 -91.000 PHE 50 1.000 10.220 29.472 16.138 -99.200 -91.000 HIS 58 0.900 7.669 32.248 23.230 -99.200 -91.000 TYR 64 0.840 5.980 19.935 15.758 -99.200 -91.000 HIS 72 0.900 20.227 32.700 17.224 -99.200 -91.000 HIS 92 0.900 1.017 21.159 1.209 -99.200 -91.000 TYR 93 0.840 6.413 21.628 7.888 -99.200 -91.000 TRP 99 1.040 9.472 42.565 8.356 -99.200 -91.000 TRP6 99 1.020 8.454 41.173 6.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pndA1 GLY 0 HA2 -0.20 -0.10 0.22 -0.51 4.01 3.41 2pndA1 GLY 0 HA3 -0.15 -0.03 0.14 -0.51 4.01 3.45 2pndA1 HIS 1 H -0.22 0.05 0.07 -0.55 8.41 7.77 2pndA1 HIS 1 HA -0.37 0.16 0.78 -0.75 4.63 4.44 2pndA1 HIS 1 HB2 -0.10 0.00 0.03 -0.04 3.26 3.16 2pndA1 HIS 1 HB3 -0.18 0.01 0.07 -0.04 3.20 3.06 2pndA1 HIS 1 HD2 0.01 -0.00 -0.01 -0.04 6.97 6.93 2pndA1 HIS 1 HE1 0.07 -0.06 -0.09 -0.04 7.75 7.63 2pndA1 PRO 2 HA -0.36 0.10 0.37 -0.51 4.44 4.04 2pndA1 PRO 2 HB2 -1.18 -0.02 -0.16 -0.04 2.28 0.88 2pndA1 PRO 2 HB3 -0.58 0.08 -0.02 -0.04 2.02 1.46 2pndA1 PRO 2 HG2 -2.89 0.01 -0.04 -0.04 2.03 -0.93 2pndA1 PRO 2 HG3 -1.26 0.03 0.02 -0.04 2.03 0.78 2pndA1 PRO 2 HD2 -1.14 0.07 0.08 -0.04 3.68 2.64 2pndA1 PRO 2 HD3 -0.97 0.13 0.16 -0.04 3.65 2.92 2pndA1 THR 3 H -0.09 0.16 0.15 -0.55 8.28 7.95 2pndA1 THR 3 HA -0.01 0.17 0.88 -0.75 4.39 4.67 2pndA1 THR 3 HB -0.00 -0.06 0.13 -0.04 4.32 4.35 2pndA1 THR 3 HG23 0.02 0.00 -0.19 -0.04 1.22 1.01 2pndA1 LEU 4 H 0.07 0.17 0.05 -0.55 8.37 8.11 2pndA1 LEU 4 HA 0.19 0.15 0.55 -0.75 4.35 4.49 2pndA1 LEU 4 HB2 0.06 0.01 -0.01 -0.04 1.64 1.65 2pndA1 LEU 4 HB3 0.08 0.01 -0.19 -0.04 1.64 1.50 2pndA1 LEU 4 HG 0.18 -0.02 -0.17 -0.04 1.64 1.59 2pndA1 LEU 4 HD13 -0.02 0.01 -0.30 -0.04 0.93 0.58 2pndA1 LEU 4 HD23 0.21 0.00 -0.26 -0.04 0.89 0.80 2pndA1 LYS 5 H 0.12 0.72 0.32 -0.55 8.42 9.02 2pndA1 LYS 5 HA 0.05 0.10 0.78 -0.75 4.32 4.50 2pndA1 LYS 5 HB2 0.06 0.03 0.18 -0.04 1.87 2.10 2pndA1 LYS 5 HB3 0.05 -0.03 0.01 -0.04 1.79 1.77 2pndA1 LYS 5 HG2 0.04 0.02 -0.19 -0.04 1.46 1.29 2pndA1 LYS 5 HG3 0.06 0.14 -0.08 -0.04 1.46 1.55 2pndA1 LYS 5 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 2pndA1 LYS 5 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.61 2pndA1 LYS 5 HE2 0.02 0.01 -0.06 -0.04 2.99 2.91 2pndA1 LYS 5 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2pndA1 THR 6 H 0.05 0.30 0.19 -0.55 8.28 8.27 2pndA1 THR 6 HA 0.08 0.22 0.80 -0.75 4.39 4.75 2pndA1 THR 6 HB 0.10 0.15 -0.04 -0.04 4.32 4.49 2pndA1 THR 6 HG23 0.07 0.00 -0.26 -0.04 1.22 0.99 2pndA1 PRO 7 HA 0.04 0.05 0.66 -0.51 4.44 4.68 2pndA1 PRO 7 HB2 0.04 0.14 0.00 -0.04 2.28 2.42 2pndA1 PRO 7 HB3 0.03 0.00 0.15 -0.04 2.02 2.16 2pndA1 PRO 7 HG2 0.07 0.03 -0.07 -0.04 2.03 2.02 2pndA1 PRO 7 HG3 0.04 -0.04 0.08 -0.04 2.03 2.07 2pndA1 PRO 7 HD2 0.10 0.32 0.24 -0.04 3.68 4.30 2pndA1 PRO 7 HD3 0.07 0.05 0.16 -0.04 3.65 3.89 2pndA1 GLU 8 H 0.04 0.09 0.23 -0.55 8.60 8.42 2pndA1 GLU 8 HA 0.06 0.19 0.71 -0.75 4.29 4.50 2pndA1 GLU 8 HB2 0.04 0.02 0.18 -0.04 2.09 2.29 2pndA1 GLU 8 HB3 0.04 -0.04 0.17 -0.04 1.99 2.11 2pndA1 GLU 8 HG2 0.06 -0.03 -0.07 -0.04 2.34 2.26 2pndA1 GLU 8 HG3 0.05 0.04 0.12 -0.04 2.34 2.51 2pndA1 SER 9 H 0.04 0.18 0.15 -0.55 8.46 8.28 2pndA1 SER 9 HA 0.05 0.27 0.72 -0.75 4.49 4.77 2pndA1 SER 9 HB2 0.03 0.06 0.09 -0.04 3.95 4.09 2pndA1 SER 9 HB3 0.05 0.01 -0.09 -0.04 3.93 3.86 2pndA1 VAL 10 H 0.01 0.76 0.40 -0.55 8.24 8.86 2pndA1 VAL 10 HA 0.00 0.10 0.81 -0.75 4.13 4.28 2pndA1 VAL 10 HB -0.04 0.00 0.04 -0.04 2.12 2.08 2pndA1 VAL 10 HG13 -0.04 0.01 -0.15 -0.04 0.97 0.75 2pndA1 VAL 10 HG23 0.00 -0.01 -0.15 -0.04 0.95 0.76 2pndA1 THR 11 H -0.01 0.21 0.16 -0.55 8.28 8.10 2pndA1 THR 11 HA -0.00 0.23 1.02 -0.75 4.39 4.88 2pndA1 THR 11 HB 0.00 -0.01 0.10 -0.04 4.32 4.38 2pndA1 THR 11 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 2pndA1 GLY 12 H -0.00 0.70 0.28 -0.55 8.43 8.87 2pndA1 GLY 12 HA2 -0.01 0.18 0.89 -0.51 4.01 4.56 2pndA1 GLY 12 HA3 -0.01 0.04 0.23 -0.51 4.01 3.76 2pndA1 THR 13 H 0.02 0.19 0.09 -0.55 8.28 8.02 2pndA1 THR 13 HA 0.09 0.21 0.76 -0.75 4.39 4.69 2pndA1 THR 13 HB 0.02 -0.08 0.13 -0.04 4.32 4.35 2pndA1 THR 13 HG23 0.05 0.07 -0.07 -0.04 1.22 1.23 2pndA1 TRP 14 H 0.27 0.65 0.23 -0.55 7.97 8.57 2pndA1 TRP 14 HA -0.01 0.02 0.27 -0.75 4.62 4.16 2pndA1 TRP 14 HB2 -0.00 -0.04 -0.15 -0.04 3.23 3.00 2pndA1 TRP 14 HB3 -0.01 0.01 0.10 -0.04 3.23 3.30 2pndA1 TRP 14 HD1 -0.00 0.04 -0.07 -0.04 7.22 7.15 2pndA1 TRP 14 HE1 -0.00 -0.09 0.05 -0.04 10.20 10.12 2pndA1 TRP 14 HE3 -0.00 0.01 -0.01 -0.04 7.59 7.55 2pndA1 TRP 14 HZ2 -0.00 -0.01 -0.00 -0.04 7.44 7.38 2pndA1 TRP 14 HZ3 -0.00 0.01 -0.01 -0.04 7.13 7.08 2pndA1 TRP 14 HH2 -0.00 0.00 -0.01 -0.04 7.19 7.14 2pndA1 LYS 15 H -0.06 0.64 0.26 -0.55 8.42 8.71 2pndA1 LYS 15 HA -0.23 0.04 0.25 -0.75 4.32 3.63 2pndA1 LYS 15 HB2 -0.60 0.15 0.03 -0.04 1.87 1.42 2pndA1 LYS 15 HB3 -0.38 -0.03 0.17 -0.04 1.79 1.51 2pndA1 LYS 15 HG2 -0.57 0.05 -0.01 -0.04 1.46 0.90 2pndA1 LYS 15 HG3 -2.05 -0.10 -0.21 -0.04 1.46 -0.94 2pndA1 LYS 15 HD2 -0.54 0.00 -0.01 -0.04 1.69 1.11 2pndA1 LYS 15 HD3 -0.83 -0.04 -0.03 -0.04 1.68 0.74 2pndA1 LYS 15 HE2 -3.11 -0.04 -0.09 -0.04 2.99 -0.29 2pndA1 LYS 15 HE3 -0.89 0.06 -0.06 -0.04 2.99 2.07 2pndA1 GLY 16 H -0.05 0.49 -0.59 -0.55 8.43 7.73 2pndA1 GLY 16 HA2 -0.06 0.14 0.78 -0.51 4.01 4.35 2pndA1 GLY 16 HA3 -0.04 0.00 0.37 -0.51 4.01 3.83 2pndA1 ASP 17 H -0.03 0.19 0.25 -0.55 8.40 8.26 2pndA1 ASP 17 HA -0.04 0.34 1.09 -0.75 4.63 5.26 2pndA1 ASP 17 HB2 -0.04 -0.04 0.06 -0.04 2.71 2.65 2pndA1 ASP 17 HB3 -0.05 0.07 0.02 -0.04 2.70 2.70 2pndA1 VAL 18 H -0.07 0.61 0.36 -0.55 8.24 8.58 2pndA1 VAL 18 HA -0.06 0.14 0.86 -0.75 4.13 4.32 2pndA1 VAL 18 HB -0.05 -0.06 -0.22 -0.04 2.12 1.75 2pndA1 VAL 18 HG13 -0.13 0.02 -0.15 -0.04 0.97 0.67 2pndA1 VAL 18 HG23 -0.07 0.03 -0.12 -0.04 0.95 0.75 2pndA1 LYS 19 H -0.08 0.21 0.17 -0.55 8.42 8.17 2pndA1 LYS 19 HA -0.16 0.34 1.03 -0.75 4.32 4.77 2pndA1 LYS 19 HB2 -0.08 -0.01 -0.07 -0.04 1.87 1.67 2pndA1 LYS 19 HB3 -0.06 -0.03 0.06 -0.04 1.79 1.72 2pndA1 LYS 19 HG2 -0.06 -0.05 -0.45 -0.04 1.46 0.85 2pndA1 LYS 19 HG3 -0.11 0.07 -0.30 -0.04 1.46 1.08 2pndA1 LYS 19 HD2 -0.04 -0.01 -0.10 -0.04 1.69 1.51 2pndA1 LYS 19 HD3 -0.03 -0.04 -0.15 -0.04 1.68 1.42 2pndA1 LYS 19 HE2 -0.04 -0.02 -0.10 -0.04 2.99 2.80 2pndA1 LYS 19 HE3 -0.06 0.02 -0.18 -0.04 2.99 2.73 2pndA1 ILE 20 H -0.26 0.87 0.24 -0.55 8.25 8.55 2pndA1 ILE 20 HA -0.06 0.11 0.83 -0.75 4.18 4.31 2pndA1 ILE 20 HB -0.45 -0.05 0.18 -0.04 1.89 1.53 2pndA1 ILE 20 HG12 -0.21 0.01 -0.16 -0.04 1.49 1.08 2pndA1 ILE 20 HG13 -0.36 -0.00 -0.17 -0.04 1.21 0.64 2pndA1 ILE 20 HG23 0.17 0.03 -0.13 -0.04 0.93 0.95 2pndA1 ILE 20 HD13 -0.64 0.01 -0.10 -0.04 0.88 0.10 2pndA1 GLN 21 H 0.03 0.17 0.06 -0.55 8.47 8.18 2pndA1 GLN 21 HA 0.07 -0.04 0.39 -0.75 4.36 4.02 2pndA1 GLN 21 HB2 0.03 -0.01 0.04 -0.04 2.15 2.17 2pndA1 GLN 21 HB3 0.06 -0.00 0.12 -0.04 2.02 2.15 2pndA1 GLN 21 HG2 0.08 0.11 -0.39 -0.04 2.40 2.16 2pndA1 GLN 21 HG3 0.05 -0.05 -0.08 -0.04 2.39 2.26 2pndA1 GLN 21 HE21 0.02 -0.00 -0.07 -0.04 6.97 6.88 2pndA1 GLN 21 HE22 0.02 -0.02 -0.05 -0.04 7.69 7.61 2pndA1 CYS 22 H 0.17 0.09 0.08 -0.55 8.50 8.29 2pndA1 CYS 22 HA 0.14 0.32 0.48 -0.75 4.58 4.76 2pndA1 CYS 22 HB2 0.25 0.09 -0.14 -0.04 2.97 3.13 2pndA1 CYS 22 HB3 0.29 -0.02 -0.09 -0.04 2.97 3.12 2pndA1 ILE 23 H 0.11 0.59 0.27 -0.55 8.25 8.67 2pndA1 ILE 23 HA 0.07 0.34 1.16 -0.75 4.18 5.00 2pndA1 ILE 23 HB 0.00 0.10 -0.03 -0.04 1.89 1.93 2pndA1 ILE 23 HG12 0.05 0.00 -0.01 -0.04 1.49 1.49 2pndA1 ILE 23 HG13 0.06 -0.02 0.01 -0.04 1.21 1.22 2pndA1 ILE 23 HG23 0.04 -0.05 -0.16 -0.04 0.93 0.71 2pndA1 ILE 23 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.74 2pndA1 TYR 24 H -0.12 0.70 0.33 -0.55 8.29 8.65 2pndA1 TYR 24 HA 0.04 0.22 0.82 -0.75 4.56 4.89 2pndA1 TYR 24 HB2 0.04 -0.03 -0.03 -0.04 3.06 3.00 2pndA1 TYR 24 HB3 0.14 -0.03 -0.24 -0.04 2.98 2.81 2pndA1 TYR 24 HD2 0.11 0.06 -0.44 -0.04 7.15 6.84 2pndA1 TYR 24 HE2 0.23 -0.02 -0.14 -0.04 6.85 6.89 2pndA1 ASP 25 H 0.11 0.16 0.12 -0.55 8.40 8.25 2pndA1 ASP 25 HA -0.03 0.20 0.78 -0.75 4.63 4.84 2pndA1 ASP 25 HB2 0.00 -0.03 0.07 -0.04 2.71 2.72 2pndA1 ASP 25 HB3 0.00 -0.05 0.13 -0.04 2.70 2.74 2pndA1 PRO 26 HA 0.26 -0.03 0.38 -0.51 4.44 4.54 2pndA1 PRO 26 HB2 0.06 0.00 -0.03 -0.04 2.28 2.27 2pndA1 PRO 26 HB3 0.18 0.03 0.01 -0.04 2.02 2.20 2pndA1 PRO 26 HG2 -0.02 0.02 -0.10 -0.04 2.03 1.90 2pndA1 PRO 26 HG3 -0.11 -0.04 -0.22 -0.04 2.03 1.61 2pndA1 PRO 26 HD2 -0.03 0.05 0.16 -0.04 3.68 3.82 2pndA1 PRO 26 HD3 -0.15 0.40 0.23 -0.04 3.65 4.10 2pndA1 LEU 27 H -0.15 0.09 0.16 -0.55 8.37 7.92 2pndA1 LEU 27 HA -0.09 0.13 0.75 -0.75 4.35 4.39 2pndA1 LEU 27 HB2 -0.90 -0.05 0.05 -0.04 1.64 0.69 2pndA1 LEU 27 HB3 -0.31 0.07 0.02 -0.04 1.64 1.39 2pndA1 LEU 27 HG -0.45 -0.03 -0.03 -0.04 1.64 1.09 2pndA1 LEU 27 HD13 -0.61 0.02 -0.26 -0.04 0.93 0.04 2pndA1 LEU 27 HD23 -0.15 0.01 -0.16 -0.04 0.89 0.54 2pndA1 ARG 28 H 0.01 0.14 0.14 -0.55 8.46 8.20 2pndA1 ARG 28 HA 0.07 0.01 0.31 -0.75 4.34 3.98 2pndA1 ARG 28 HB2 0.02 0.02 0.15 -0.04 1.90 2.05 2pndA1 ARG 28 HB3 0.05 0.02 0.13 -0.04 1.80 1.96 2pndA1 ARG 28 HG2 0.04 0.02 -0.06 -0.04 1.67 1.63 2pndA1 ARG 28 HG3 0.04 -0.01 0.05 -0.04 1.67 1.70 2pndA1 ARG 28 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 2pndA1 ARG 28 HD3 0.02 0.00 0.02 -0.04 3.22 3.22 2pndA1 GLY 29 H 0.09 0.13 0.20 -0.55 8.43 8.31 2pndA1 GLY 29 HA2 0.06 -0.01 0.33 -0.51 4.01 3.88 2pndA1 GLY 29 HA3 0.05 0.09 0.51 -0.51 4.01 4.15 2pndA1 TYR 30 H 0.30 0.45 -0.25 -0.55 8.29 8.24 2pndA1 TYR 30 HA 0.06 0.25 0.89 -0.75 4.56 5.00 2pndA1 TYR 30 HB2 -0.08 0.08 0.10 -0.04 3.06 3.11 2pndA1 TYR 30 HB3 -0.11 -0.07 -0.11 -0.04 2.98 2.66 2pndA1 TYR 30 HD2 -0.20 0.03 -0.27 -0.04 7.15 6.67 2pndA1 TYR 30 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.74 2pndA1 ARG 31 H 0.18 0.69 0.28 -0.55 8.46 9.06 2pndA1 ARG 31 HA 0.22 0.13 0.93 -0.75 4.34 4.87 2pndA1 ARG 31 HB2 0.10 0.03 -0.05 -0.04 1.90 1.93 2pndA1 ARG 31 HB3 0.10 -0.03 0.16 -0.04 1.80 1.99 2pndA1 ARG 31 HG2 0.09 0.01 -0.32 -0.04 1.67 1.40 2pndA1 ARG 31 HG3 0.11 0.02 -0.00 -0.04 1.67 1.75 2pndA1 ARG 31 HD2 0.05 0.00 -0.03 -0.04 3.22 3.21 2pndA1 ARG 31 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.20 2pndA1 GLN 32 H 0.29 0.16 0.11 -0.55 8.47 8.49 2pndA1 GLN 32 HA -0.13 0.14 0.73 -0.75 4.36 4.35 2pndA1 GLN 32 HB2 0.32 -0.02 0.08 -0.04 2.15 2.48 2pndA1 GLN 32 HB3 0.14 -0.00 0.12 -0.04 2.02 2.24 2pndA1 GLN 32 HG2 -0.10 -0.03 -0.20 -0.04 2.40 2.03 2pndA1 GLN 32 HG3 -0.37 0.03 0.02 -0.04 2.39 2.03 2pndA1 GLN 32 HE21 0.11 0.03 -0.11 -0.04 6.97 6.96 2pndA1 GLN 32 HE22 0.06 -0.00 -0.20 -0.04 7.69 7.50 2pndA1 VAL 33 H -0.15 0.67 0.46 -0.55 8.24 8.66 2pndA1 VAL 33 HA -0.00 0.20 0.97 -0.75 4.13 4.54 2pndA1 VAL 33 HB -0.01 -0.05 0.08 -0.04 2.12 2.10 2pndA1 VAL 33 HG13 0.03 0.04 -0.16 -0.04 0.97 0.84 2pndA1 VAL 33 HG23 -0.04 0.01 -0.21 -0.04 0.95 0.66 2pndA1 LEU 34 H -0.18 0.30 0.31 -0.55 8.37 8.25 2pndA1 LEU 34 HA -0.04 0.30 0.78 -0.75 4.35 4.63 2pndA1 LEU 34 HB2 -0.08 -0.01 -0.27 -0.04 1.64 1.24 2pndA1 LEU 34 HB3 -0.12 -0.09 -0.03 -0.04 1.64 1.36 2pndA1 LEU 34 HG -0.04 0.05 0.00 -0.04 1.64 1.61 2pndA1 LEU 34 HD13 -0.03 0.01 0.11 -0.04 0.93 0.98 2pndA1 LEU 34 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 2pndA1 VAL 35 H 0.00 0.60 0.39 -0.55 8.24 8.68 2pndA1 VAL 35 HA -0.11 0.29 0.96 -0.75 4.13 4.52 2pndA1 VAL 35 HB 0.23 -0.10 0.14 -0.04 2.12 2.34 2pndA1 VAL 35 HG13 0.10 0.01 -0.12 -0.04 0.97 0.92 2pndA1 VAL 35 HG23 0.02 0.00 -0.14 -0.04 0.95 0.79 2pndA1 LYS 36 H -0.11 0.70 0.40 -0.55 8.42 8.85 2pndA1 LYS 36 HA 0.18 0.29 1.13 -0.75 4.32 5.17 2pndA1 LYS 36 HB2 -0.05 -0.06 0.09 -0.04 1.87 1.81 2pndA1 LYS 36 HB3 0.04 0.02 0.06 -0.04 1.79 1.87 2pndA1 LYS 36 HG2 0.00 0.04 0.04 -0.04 1.46 1.51 2pndA1 LYS 36 HG3 -0.04 -0.05 -0.24 -0.04 1.46 1.10 2pndA1 LYS 36 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.52 2pndA1 LYS 36 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 2pndA1 LYS 36 HE2 -0.03 0.00 -0.07 -0.04 2.99 2.85 2pndA1 LYS 36 HE3 -0.04 -0.00 -0.10 -0.04 2.99 2.80 2pndA1 TRP 37 H 0.48 0.50 0.37 -0.55 7.97 8.77 2pndA1 TRP 37 HA 0.08 0.42 0.99 -0.75 4.62 5.35 2pndA1 TRP 37 HB2 0.12 -0.09 0.13 -0.04 3.23 3.34 2pndA1 TRP 37 HB3 0.09 0.03 0.02 -0.04 3.23 3.33 2pndA1 TRP 37 HD1 -0.12 -0.08 -0.21 -0.04 7.22 6.77 2pndA1 TRP 37 HE1 -0.11 0.38 -0.03 -0.04 10.20 10.40 2pndA1 TRP 37 HE3 0.16 0.03 -0.14 -0.04 7.59 7.60 2pndA1 TRP 37 HZ2 -0.02 0.03 -0.03 -0.04 7.44 7.38 2pndA1 TRP 37 HZ3 0.08 0.01 -0.21 -0.04 7.13 6.97 2pndA1 TRP 37 HH2 -0.00 0.05 -0.23 -0.04 7.19 6.98 2pndA1 LEU 38 H 0.22 0.69 0.41 -0.55 8.37 9.15 2pndA1 LEU 38 HA 0.10 0.14 1.13 -0.75 4.35 4.96 2pndA1 LEU 38 HB2 0.04 -0.05 -0.02 -0.04 1.64 1.57 2pndA1 LEU 38 HB3 0.04 0.04 -0.03 -0.04 1.64 1.65 2pndA1 LEU 38 HG 0.06 -0.01 -0.36 -0.04 1.64 1.28 2pndA1 LEU 38 HD13 -0.02 0.02 -0.23 -0.04 0.93 0.67 2pndA1 LEU 38 HD23 0.01 -0.01 -0.22 -0.04 0.89 0.62 2pndA1 VAL 39 H 0.02 0.56 0.36 -0.55 8.24 8.62 2pndA1 VAL 39 HA -0.14 0.33 0.90 -0.75 4.13 4.47 2pndA1 VAL 39 HB -0.25 0.04 0.14 -0.04 2.12 2.01 2pndA1 VAL 39 HG13 -0.71 -0.01 -0.18 -0.04 0.97 0.03 2pndA1 VAL 39 HG23 0.04 0.01 -0.16 -0.04 0.95 0.80 2pndA1 ARG 40 H -0.04 0.21 0.23 -0.55 8.46 8.31 2pndA1 ARG 40 HA 0.04 0.12 0.64 -0.75 4.34 4.39 2pndA1 ARG 40 HB2 0.03 -0.03 0.11 -0.04 1.90 1.97 2pndA1 ARG 40 HB3 0.03 -0.07 -0.05 -0.04 1.80 1.66 2pndA1 ARG 40 HG2 0.03 0.03 -0.08 -0.04 1.67 1.61 2pndA1 ARG 40 HG3 0.09 -0.02 0.11 -0.04 1.67 1.81 2pndA1 ARG 40 HD2 0.03 -0.07 -0.02 -0.04 3.22 3.12 2pndA1 ARG 40 HD3 0.00 0.06 -0.06 -0.04 3.22 3.18 2pndA1 HIS 41 H 0.11 0.80 -0.02 -0.55 8.41 8.75 2pndA1 HIS 41 HA 0.02 0.09 0.63 -0.75 4.63 4.61 2pndA1 HIS 41 HB2 0.02 0.00 -0.21 -0.04 3.26 3.03 2pndA1 HIS 41 HB3 0.02 0.04 0.08 -0.04 3.20 3.29 2pndA1 HIS 41 HD2 0.01 0.01 -0.19 -0.04 6.97 6.75 2pndA1 HIS 41 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 2pndA1 GLY 42 H -0.01 0.14 -0.07 -0.55 8.43 7.94 2pndA1 GLY 42 HA2 0.02 0.00 0.34 -0.51 4.01 3.86 2pndA1 GLY 42 HA3 0.07 0.08 0.37 -0.51 4.01 4.03 2pndA1 SER 43 H 0.03 0.06 -0.04 -0.55 8.46 7.96 2pndA1 SER 43 HA 0.02 -0.02 0.34 -0.75 4.49 4.08 2pndA1 SER 43 HB2 0.01 -0.05 0.02 -0.04 3.95 3.89 2pndA1 SER 43 HB3 0.02 0.25 0.02 -0.04 3.93 4.18 2pndA1 ASP 44 H 0.04 0.50 -0.32 -0.55 8.40 8.08 2pndA1 ASP 44 HA 0.02 0.08 0.72 -0.75 4.63 4.70 2pndA1 ASP 44 HB2 0.03 0.07 0.12 -0.04 2.71 2.89 2pndA1 ASP 44 HB3 0.02 0.12 -0.06 -0.04 2.70 2.74 2pndA1 SER 45 H 0.02 0.09 0.14 -0.55 8.46 8.16 2pndA1 SER 45 HA 0.04 0.17 0.67 -0.75 4.49 4.62 2pndA1 SER 45 HB2 0.02 0.01 -0.02 -0.04 3.95 3.92 2pndA1 SER 45 HB3 0.02 -0.00 -0.00 -0.04 3.93 3.90 2pndA1 VAL 46 H 0.05 0.62 0.32 -0.55 8.24 8.68 2pndA1 VAL 46 HA 0.03 0.10 0.67 -0.75 4.13 4.18 2pndA1 VAL 46 HB 0.04 0.09 -0.16 -0.04 2.12 2.05 2pndA1 VAL 46 HG13 0.13 0.00 -0.15 -0.04 0.97 0.91 2pndA1 VAL 46 HG23 0.04 0.04 -0.04 -0.04 0.95 0.96 2pndA1 THR 47 H 0.04 0.14 0.11 -0.55 8.28 8.03 2pndA1 THR 47 HA 0.07 0.13 0.79 -0.75 4.39 4.63 2pndA1 THR 47 HB 0.03 -0.03 0.13 -0.04 4.32 4.41 2pndA1 THR 47 HG23 0.05 0.01 -0.10 -0.04 1.22 1.14 2pndA1 ILE 48 H 0.12 0.66 0.50 -0.55 8.25 8.98 2pndA1 ILE 48 HA 0.07 0.13 0.99 -0.75 4.18 4.61 2pndA1 ILE 48 HB -0.63 -0.04 0.07 -0.04 1.89 1.25 2pndA1 ILE 48 HG12 0.11 0.05 -0.23 -0.04 1.49 1.39 2pndA1 ILE 48 HG13 0.03 0.01 -0.26 -0.04 1.21 0.95 2pndA1 ILE 48 HG23 0.01 0.02 -0.14 -0.04 0.93 0.77 2pndA1 ILE 48 HD13 -0.15 -0.00 -0.15 -0.04 0.88 0.53 2pndA1 PHE 49 H 0.22 0.38 0.34 -0.55 8.34 8.73 2pndA1 PHE 49 HA 0.06 0.31 0.86 -0.75 4.62 5.09 2pndA1 PHE 49 HB2 0.01 0.08 -0.14 -0.04 3.15 3.06 2pndA1 PHE 49 HB3 0.20 -0.10 0.04 -0.04 3.06 3.16 2pndA1 PHE 49 HD2 0.15 -0.05 -0.26 -0.04 7.28 7.07 2pndA1 PHE 49 HE2 0.07 -0.01 -0.15 -0.04 7.38 7.25 2pndA1 PHE 49 HZ 0.04 0.03 -0.12 -0.04 7.32 7.23 2pndA1 LEU 50 H -0.68 0.56 0.37 -0.55 8.37 8.08 2pndA1 LEU 50 HA -0.08 0.32 1.03 -0.75 4.35 4.85 2pndA1 LEU 50 HB2 -0.05 -0.01 -0.02 -0.04 1.64 1.52 2pndA1 LEU 50 HB3 -0.06 -0.04 0.11 -0.04 1.64 1.60 2pndA1 LEU 50 HG 0.03 -0.01 -0.39 -0.04 1.64 1.23 2pndA1 LEU 50 HD13 -0.03 0.05 0.01 -0.04 0.93 0.91 2pndA1 LEU 50 HD23 -0.09 -0.02 -0.08 -0.04 0.89 0.65 2pndA1 ARG 51 H -0.01 0.71 0.39 -0.55 8.46 9.00 2pndA1 ARG 51 HA -0.16 0.34 1.00 -0.75 4.34 4.77 2pndA1 ARG 51 HB2 0.30 -0.03 0.00 -0.04 1.90 2.14 2pndA1 ARG 51 HB3 0.20 -0.06 0.15 -0.04 1.80 2.05 2pndA1 ARG 51 HG2 0.06 0.00 -0.29 -0.04 1.67 1.40 2pndA1 ARG 51 HG3 0.03 0.01 -0.07 -0.04 1.67 1.60 2pndA1 ARG 51 HD2 0.16 -0.02 -0.08 -0.04 3.22 3.24 2pndA1 ARG 51 HD3 0.10 0.02 -0.08 -0.04 3.22 3.21 2pndA1 ASP 52 H 0.02 0.56 0.24 -0.55 8.40 8.67 2pndA1 ASP 52 HA 0.02 0.27 0.63 -0.75 4.63 4.80 2pndA1 ASP 52 HB2 0.01 -0.02 0.25 -0.04 2.71 2.91 2pndA1 ASP 52 HB3 0.02 0.07 -0.10 -0.04 2.70 2.65 2pndA1 SER 53 H 0.02 0.19 0.18 -0.55 8.46 8.31 2pndA1 SER 53 HA 0.03 0.13 0.32 -0.75 4.49 4.21 2pndA1 SER 53 HB2 0.02 0.03 0.13 -0.04 3.95 4.09 2pndA1 SER 53 HB3 0.02 0.05 0.15 -0.04 3.93 4.11 2pndA1 THR 54 H 0.10 0.01 -0.38 -0.55 8.28 7.45 2pndA1 THR 54 HA 0.04 0.23 0.88 -0.75 4.39 4.79 2pndA1 THR 54 HB 0.09 0.02 0.14 -0.04 4.32 4.53 2pndA1 THR 54 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.12 2pndA1 GLY 55 H 0.00 0.47 -0.19 -0.55 8.43 8.17 2pndA1 GLY 55 HA2 -0.08 0.06 0.26 -0.51 4.01 3.73 2pndA1 GLY 55 HA3 -0.14 0.13 0.65 -0.51 4.01 4.13 2pndA1 ASP 56 H -0.25 0.17 0.21 -0.55 8.40 7.98 2pndA1 ASP 56 HA -0.43 0.23 0.86 -0.75 4.63 4.54 2pndA1 ASP 56 HB2 -0.07 -0.01 0.16 -0.04 2.71 2.74 2pndA1 ASP 56 HB3 0.04 0.01 -0.05 -0.04 2.70 2.65 2pndA1 HIS 57 H -0.58 0.61 0.37 -0.55 8.41 8.27 2pndA1 HIS 57 HA -0.09 0.15 0.87 -0.75 4.63 4.82 2pndA1 HIS 57 HB2 -0.19 -0.05 0.14 -0.04 3.26 3.12 2pndA1 HIS 57 HB3 -0.09 -0.03 -0.07 -0.04 3.20 2.97 2pndA1 HIS 57 HD2 -0.15 0.00 -0.18 -0.04 6.97 6.60 2pndA1 HIS 57 HE1 -0.04 0.07 -0.23 -0.04 7.75 7.50 2pndA1 ILE 58 H 0.04 0.27 0.04 -0.55 8.25 8.05 2pndA1 ILE 58 HA 0.08 0.25 0.84 -0.75 4.18 4.59 2pndA1 ILE 58 HB 0.09 -0.02 0.16 -0.04 1.89 2.07 2pndA1 ILE 58 HG12 0.25 0.10 -0.01 -0.04 1.49 1.79 2pndA1 ILE 58 HG13 0.11 -0.11 -0.38 -0.04 1.21 0.78 2pndA1 ILE 58 HG23 0.17 0.07 -0.16 -0.04 0.93 0.97 2pndA1 ILE 58 HD13 0.14 0.03 0.02 -0.04 0.88 1.02 2pndA1 GLN 59 H 0.07 0.19 -0.06 -0.55 8.47 8.12 2pndA1 GLN 59 HA 0.05 0.15 0.47 -0.75 4.36 4.27 2pndA1 GLN 59 HB2 0.03 0.00 -0.01 -0.04 2.15 2.13 2pndA1 GLN 59 HB3 0.02 0.01 0.01 -0.04 2.02 2.02 2pndA1 GLN 59 HG2 0.03 -0.02 -0.04 -0.04 2.40 2.33 2pndA1 GLN 59 HG3 0.05 0.04 -0.02 -0.04 2.39 2.42 2pndA1 GLN 59 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2pndA1 GLN 59 HE22 0.02 0.06 -0.02 -0.04 7.69 7.72 2pndA1 GLN 60 H 0.15 0.12 -0.12 -0.55 8.47 8.07 2pndA1 GLN 60 HA 0.06 0.13 0.63 -0.75 4.36 4.43 2pndA1 GLN 60 HB2 0.35 0.02 0.11 -0.04 2.15 2.58 2pndA1 GLN 60 HB3 0.06 -0.07 0.00 -0.04 2.02 1.97 2pndA1 GLN 60 HG2 0.08 0.03 -0.01 -0.04 2.40 2.45 2pndA1 GLN 60 HG3 0.14 0.00 0.03 -0.04 2.39 2.52 2pndA1 GLN 60 HE21 0.22 -0.01 -0.10 -0.04 6.97 7.04 2pndA1 GLN 60 HE22 0.15 0.19 0.03 -0.04 7.69 8.02 2pndA1 ALA 61 H 0.02 0.20 0.22 -0.55 8.40 8.29 2pndA1 ALA 61 HA 0.03 0.11 0.38 -0.75 4.34 4.11 2pndA1 ALA 61 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 2pndA1 LYS 62 H -0.06 0.04 -0.26 -0.55 8.42 7.58 2pndA1 LYS 62 HA -0.07 0.12 0.25 -0.75 4.32 3.87 2pndA1 LYS 62 HB2 -0.19 0.04 0.07 -0.04 1.87 1.75 2pndA1 LYS 62 HB3 -0.12 -0.04 0.06 -0.04 1.79 1.65 2pndA1 LYS 62 HG2 -0.34 -0.11 -0.08 -0.04 1.46 0.89 2pndA1 LYS 62 HG3 -0.96 0.07 -0.29 -0.04 1.46 0.24 2pndA1 LYS 62 HD2 -0.19 0.01 -0.05 -0.04 1.69 1.42 2pndA1 LYS 62 HD3 -0.13 -0.03 -0.03 -0.04 1.68 1.46 2pndA1 LYS 62 HE2 -0.18 -0.02 -0.07 -0.04 2.99 2.68 2pndA1 LYS 62 HE3 -0.55 0.03 -0.11 -0.04 2.99 2.33 2pndA1 TYR 63 H 0.06 0.34 -0.45 -0.55 8.29 7.68 2pndA1 TYR 63 HA 0.04 0.19 0.83 -0.75 4.56 4.86 2pndA1 TYR 63 HB2 0.07 0.07 0.04 -0.04 3.06 3.20 2pndA1 TYR 63 HB3 0.07 -0.05 0.05 -0.04 2.98 3.01 2pndA1 TYR 63 HD2 0.06 -0.00 -0.02 -0.04 7.15 7.15 2pndA1 TYR 63 HE2 0.09 0.01 -0.08 -0.04 6.85 6.82 2pndA1 ARG 64 H 0.09 0.34 -0.06 -0.55 8.46 8.28 2pndA1 ARG 64 HA 0.10 -0.03 0.46 -0.75 4.34 4.11 2pndA1 ARG 64 HB2 0.05 0.07 0.18 -0.04 1.90 2.15 2pndA1 ARG 64 HB3 0.05 -0.03 0.00 -0.04 1.80 1.78 2pndA1 ARG 64 HG2 0.08 0.00 0.03 -0.04 1.67 1.74 2pndA1 ARG 64 HG3 0.08 0.08 -0.20 -0.04 1.67 1.59 2pndA1 ARG 64 HD2 0.04 -0.05 -0.00 -0.04 3.22 3.17 2pndA1 ARG 64 HD3 0.04 -0.04 0.01 -0.04 3.22 3.19 2pndA1 GLY 65 H 0.06 0.12 0.27 -0.55 8.43 8.33 2pndA1 GLY 65 HA2 0.02 -0.02 0.38 -0.51 4.01 3.89 2pndA1 GLY 65 HA3 0.03 0.18 0.79 -0.51 4.01 4.49 2pndA1 ARG 66 H 0.08 0.53 -0.02 -0.55 8.46 8.49 2pndA1 ARG 66 HA 0.02 0.17 0.99 -0.75 4.34 4.77 2pndA1 ARG 66 HB2 0.15 0.03 0.01 -0.04 1.90 2.06 2pndA1 ARG 66 HB3 0.07 -0.01 0.16 -0.04 1.80 1.98 2pndA1 ARG 66 HG2 0.03 -0.02 -0.23 -0.04 1.67 1.40 2pndA1 ARG 66 HG3 0.06 0.06 -0.25 -0.04 1.67 1.49 2pndA1 ARG 66 HD2 0.04 0.30 0.09 -0.04 3.22 3.61 2pndA1 ARG 66 HD3 0.02 -0.08 -0.00 -0.04 3.22 3.11 2pndA1 LEU 67 H 0.05 0.12 0.21 -0.55 8.37 8.21 2pndA1 LEU 67 HA -0.07 0.39 1.20 -0.75 4.35 5.11 2pndA1 LEU 67 HB2 0.06 -0.05 0.08 -0.04 1.64 1.69 2pndA1 LEU 67 HB3 -0.12 -0.02 -0.07 -0.04 1.64 1.39 2pndA1 LEU 67 HG 0.10 0.04 -0.02 -0.04 1.64 1.72 2pndA1 LEU 67 HD13 -0.27 -0.01 -0.08 -0.04 0.93 0.53 2pndA1 LEU 67 HD23 -0.08 0.03 -0.10 -0.04 0.89 0.70 2pndA1 LYS 68 H -0.16 0.64 0.30 -0.55 8.42 8.64 2pndA1 LYS 68 HA -0.05 0.14 0.82 -0.75 4.32 4.47 2pndA1 LYS 68 HB2 -0.03 0.04 -0.17 -0.04 1.87 1.66 2pndA1 LYS 68 HB3 -0.08 -0.04 0.00 -0.04 1.79 1.63 2pndA1 LYS 68 HG2 -0.04 -0.02 -0.49 -0.04 1.46 0.87 2pndA1 LYS 68 HG3 0.00 0.03 -0.07 -0.04 1.46 1.38 2pndA1 LYS 68 HD2 0.03 -0.02 -0.11 -0.04 1.69 1.55 2pndA1 LYS 68 HD3 -0.01 0.02 -0.11 -0.04 1.68 1.55 2pndA1 LYS 68 HE2 -0.02 -0.00 -0.10 -0.04 2.99 2.83 2pndA1 LYS 68 HE3 -0.04 -0.01 -0.13 -0.04 2.99 2.77 2pndA1 VAL 69 H -0.15 0.19 0.09 -0.55 8.24 7.82 2pndA1 VAL 69 HA -0.27 0.38 0.94 -0.75 4.13 4.43 2pndA1 VAL 69 HB -0.51 -0.07 0.01 -0.04 2.12 1.52 2pndA1 VAL 69 HG13 0.02 0.10 -0.22 -0.04 0.97 0.83 2pndA1 VAL 69 HG23 -1.25 -0.03 -0.22 -0.04 0.95 -0.58 2pndA1 SER 70 H -0.04 0.50 0.10 -0.55 8.46 8.48 2pndA1 SER 70 HA 0.03 -0.07 0.35 -0.75 4.49 4.05 2pndA1 SER 70 HB2 0.02 0.00 -0.08 -0.04 3.95 3.85 2pndA1 SER 70 HB3 -0.01 -0.10 0.04 -0.04 3.93 3.82 2pndA1 HIS 71 H -0.01 -0.10 0.23 -0.55 8.41 7.99 2pndA1 HIS 71 HA 0.03 0.29 0.88 -0.75 4.63 5.08 2pndA1 HIS 71 HB2 0.04 -0.00 0.09 -0.04 3.26 3.35 2pndA1 HIS 71 HB3 0.04 0.12 -0.15 -0.04 3.20 3.17 2pndA1 HIS 71 HD2 0.02 0.01 -0.11 -0.04 6.97 6.84 2pndA1 HIS 71 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 2pndA1 LYS 72 H -0.26 -0.06 0.16 -0.55 8.42 7.72 2pndA1 LYS 72 HA -0.23 0.18 0.43 -0.75 4.32 3.95 2pndA1 LYS 72 HB2 -0.19 -0.04 0.10 -0.04 1.87 1.70 2pndA1 LYS 72 HB3 -0.15 0.04 0.02 -0.04 1.79 1.66 2pndA1 LYS 72 HG2 -0.48 0.07 -0.03 -0.04 1.46 0.97 2pndA1 LYS 72 HG3 -0.80 -0.10 0.03 -0.04 1.46 0.55 2pndA1 LYS 72 HD2 -0.14 -0.01 0.01 -0.04 1.69 1.50 2pndA1 LYS 72 HD3 -0.11 0.02 0.00 -0.04 1.68 1.55 2pndA1 LYS 72 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 2pndA1 LYS 72 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.88 2pndA1 VAL 73 H -0.08 0.01 -0.03 -0.55 8.24 7.60 2pndA1 VAL 73 HA -0.04 0.21 0.76 -0.75 4.13 4.31 2pndA1 VAL 73 HB -0.05 -0.09 0.10 -0.04 2.12 2.05 2pndA1 VAL 73 HG13 -0.05 0.05 -0.11 -0.04 0.97 0.82 2pndA1 VAL 73 HG23 -0.05 -0.02 -0.03 -0.04 0.95 0.81 2pndA1 PRO 74 HA -0.01 0.02 0.39 -0.51 4.44 4.33 2pndA1 PRO 74 HB2 -0.02 0.02 0.07 -0.04 2.28 2.31 2pndA1 PRO 74 HB3 0.03 0.02 0.09 -0.04 2.02 2.11 2pndA1 PRO 74 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 2pndA1 PRO 74 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 2pndA1 PRO 74 HD2 -0.02 0.05 0.23 -0.04 3.68 3.89 2pndA1 PRO 74 HD3 -0.02 0.31 0.31 -0.04 3.65 4.22 2pndA1 GLY 75 H -0.14 0.12 0.11 -0.55 8.43 7.97 2pndA1 GLY 75 HA2 -1.49 -0.07 0.30 -0.51 4.01 2.25 2pndA1 GLY 75 HA3 -0.65 0.40 0.70 -0.51 4.01 3.96 2pndA1 ASP 76 H -0.09 0.57 -0.25 -0.55 8.40 8.08 2pndA1 ASP 76 HA -0.01 0.12 0.94 -0.75 4.63 4.94 2pndA1 ASP 76 HB2 -0.04 0.04 -0.02 -0.04 2.71 2.65 2pndA1 ASP 76 HB3 -0.03 -0.01 0.14 -0.04 2.70 2.77 2pndA1 VAL 77 H 0.12 0.65 0.25 -0.55 8.24 8.71 2pndA1 VAL 77 HA 0.13 0.31 0.78 -0.75 4.13 4.60 2pndA1 VAL 77 HB 0.21 -0.04 0.10 -0.04 2.12 2.36 2pndA1 VAL 77 HG13 0.15 -0.00 -0.26 -0.04 0.97 0.82 2pndA1 VAL 77 HG23 0.16 0.01 -0.08 -0.04 0.95 0.99 2pndA1 SER 78 H 0.09 0.02 -0.14 -0.55 8.46 7.89 2pndA1 SER 78 HA 0.28 0.15 0.47 -0.75 4.49 4.64 2pndA1 SER 78 HB2 -0.00 -0.06 -0.01 -0.04 3.95 3.83 2pndA1 SER 78 HB3 -0.01 0.09 -0.17 -0.04 3.93 3.80 2pndA1 LEU 79 H -0.36 0.51 0.30 -0.55 8.37 8.28 2pndA1 LEU 79 HA -0.59 0.19 0.81 -0.75 4.35 4.01 2pndA1 LEU 79 HB2 -2.73 0.04 0.02 -0.04 1.64 -1.07 2pndA1 LEU 79 HB3 -1.49 -0.04 0.16 -0.04 1.64 0.23 2pndA1 LEU 79 HG -0.62 0.00 -0.42 -0.04 1.64 0.55 2pndA1 LEU 79 HD13 -0.67 0.01 -0.12 -0.04 0.93 0.10 2pndA1 LEU 79 HD23 -0.76 -0.01 -0.12 -0.04 0.89 -0.04 2pndA1 GLN 80 H -0.30 0.82 0.40 -0.55 8.47 8.84 2pndA1 GLN 80 HA -0.20 0.26 1.13 -0.75 4.36 4.79 2pndA1 GLN 80 HB2 -0.12 -0.06 -0.03 -0.04 2.15 1.89 2pndA1 GLN 80 HB3 -0.12 -0.03 0.11 -0.04 2.02 1.94 2pndA1 GLN 80 HG2 -0.08 0.00 -0.27 -0.04 2.40 2.01 2pndA1 GLN 80 HG3 -0.10 0.08 -0.10 -0.04 2.39 2.23 2pndA1 GLN 80 HE21 -0.04 -0.02 -0.11 -0.04 6.97 6.76 2pndA1 GLN 80 HE22 -0.05 -0.00 -0.15 -0.04 7.69 7.44 2pndA1 ILE 81 H -0.15 0.63 0.35 -0.55 8.25 8.52 2pndA1 ILE 81 HA -0.08 0.35 1.05 -0.75 4.18 4.74 2pndA1 ILE 81 HB -0.11 -0.10 0.06 -0.04 1.89 1.70 2pndA1 ILE 81 HG12 -0.16 0.05 -0.16 -0.04 1.49 1.17 2pndA1 ILE 81 HG13 -0.29 -0.07 -0.34 -0.04 1.21 0.47 2pndA1 ILE 81 HG23 0.03 0.02 -0.21 -0.04 0.93 0.73 2pndA1 ILE 81 HD13 -0.29 -0.01 -0.13 -0.04 0.88 0.42 2pndA1 ASN 82 H -0.02 0.77 0.31 -0.55 8.53 9.04 2pndA1 ASN 82 HA -0.04 -0.03 0.74 -0.75 4.76 4.68 2pndA1 ASN 82 HB2 -0.03 -0.05 0.00 -0.04 2.88 2.76 2pndA1 ASN 82 HB3 -0.01 0.06 0.22 -0.04 2.79 3.02 2pndA1 ASN 82 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.92 2pndA1 ASN 82 HD22 -0.04 -0.09 0.03 -0.04 7.74 7.60 2pndA1 THR 83 H -0.04 0.14 -0.01 -0.55 8.28 7.82 2pndA1 THR 83 HA -0.07 0.12 0.16 -0.75 4.39 3.84 2pndA1 THR 83 HB -0.03 0.10 0.05 -0.04 4.32 4.40 2pndA1 THR 83 HG23 -0.09 0.00 0.01 -0.04 1.22 1.10 2pndA1 LEU 84 H -0.02 0.56 0.03 -0.55 8.37 8.40 2pndA1 LEU 84 HA 0.06 0.06 0.17 -0.75 4.35 3.89 2pndA1 LEU 84 HB2 0.06 0.05 -0.00 -0.04 1.64 1.71 2pndA1 LEU 84 HB3 0.12 -0.01 -0.27 -0.04 1.64 1.43 2pndA1 LEU 84 HG -0.01 0.10 -0.19 -0.04 1.64 1.50 2pndA1 LEU 84 HD13 0.01 0.02 -0.32 -0.04 0.93 0.60 2pndA1 LEU 84 HD23 0.01 0.00 -0.17 -0.04 0.89 0.70 2pndA1 GLN 85 H 0.12 0.16 0.16 -0.55 8.47 8.37 2pndA1 GLN 85 HA 0.31 0.18 0.84 -0.75 4.36 4.93 2pndA1 GLN 85 HB2 0.10 -0.02 0.04 -0.04 2.15 2.23 2pndA1 GLN 85 HB3 0.12 -0.13 0.07 -0.04 2.02 2.04 2pndA1 GLN 85 HG2 0.10 0.01 0.01 -0.04 2.40 2.48 2pndA1 GLN 85 HG3 0.07 0.25 0.01 -0.04 2.39 2.68 2pndA1 GLN 85 HE21 -0.02 0.02 0.02 -0.04 6.97 6.95 2pndA1 GLN 85 HE22 0.02 0.14 0.03 -0.04 7.69 7.84 2pndA1 MET 86 H 0.20 0.20 0.14 -0.55 8.47 8.47 2pndA1 MET 86 HA -0.00 0.09 0.42 -0.75 4.52 4.28 2pndA1 MET 86 HB2 -0.05 -0.01 0.11 -0.04 2.15 2.17 2pndA1 MET 86 HB3 -0.11 0.05 0.07 -0.04 2.03 2.00 2pndA1 MET 86 HG2 -0.38 -0.02 0.09 -0.04 2.63 2.29 2pndA1 MET 86 HG3 -0.41 0.04 0.04 -0.04 2.56 2.18 2pndA1 MET 86 HE3 -1.06 0.00 -0.04 -0.04 2.10 0.96 2pndA1 ASP 87 H 0.06 0.05 -0.21 -0.55 8.40 7.75 2pndA1 ASP 87 HA 0.01 0.15 0.44 -0.75 4.63 4.47 2pndA1 ASP 87 HB2 0.03 -0.02 0.01 -0.04 2.71 2.69 2pndA1 ASP 87 HB3 0.01 0.06 0.08 -0.04 2.70 2.82 2pndA1 ASP 88 H 0.10 0.31 -0.60 -0.55 8.40 7.65 2pndA1 ASP 88 HA 0.19 0.11 0.53 -0.75 4.63 4.71 2pndA1 ASP 88 HB2 0.13 0.16 0.01 -0.04 2.71 2.96 2pndA1 ASP 88 HB3 0.19 -0.02 -0.03 -0.04 2.70 2.80 2pndA1 ARG 89 H 0.06 0.35 -0.25 -0.55 8.46 8.07 2pndA1 ARG 89 HA 0.07 0.12 0.47 -0.75 4.34 4.25 2pndA1 ARG 89 HB2 0.01 0.02 0.16 -0.04 1.90 2.05 2pndA1 ARG 89 HB3 -0.00 -0.03 0.09 -0.04 1.80 1.82 2pndA1 ARG 89 HG2 0.01 -0.22 0.14 -0.04 1.67 1.56 2pndA1 ARG 89 HG3 0.02 0.07 0.15 -0.04 1.67 1.86 2pndA1 ARG 89 HD2 -0.02 -0.03 0.09 -0.04 3.22 3.22 2pndA1 ARG 89 HD3 -0.03 -0.02 0.14 -0.04 3.22 3.27 2pndA1 ASN 90 H 0.09 0.46 0.45 -0.55 8.53 8.98 2pndA1 ASN 90 HA -0.03 -0.01 0.53 -0.75 4.76 4.49 2pndA1 ASN 90 HB2 -0.02 0.21 -0.65 -0.04 2.88 2.38 2pndA1 ASN 90 HB3 -0.36 -0.04 -0.20 -0.04 2.79 2.15 2pndA1 ASN 90 HD21 -0.07 0.47 0.19 -0.04 7.03 7.58 2pndA1 ASN 90 HD22 -0.07 0.05 0.01 -0.04 7.74 7.69 2pndA1 HIS 91 H 0.07 0.11 0.22 -0.55 8.41 8.27 2pndA1 HIS 91 HA 0.17 0.23 1.00 -0.75 4.63 5.28 2pndA1 HIS 91 HB2 0.02 -0.07 0.15 -0.04 3.26 3.32 2pndA1 HIS 91 HB3 0.06 0.04 -0.07 -0.04 3.20 3.20 2pndA1 HIS 91 HD2 0.07 0.04 -0.13 -0.04 6.97 6.90 2pndA1 HIS 91 HE1 0.03 0.00 -0.04 -0.04 7.75 7.69 2pndA1 TYR 92 H 0.43 0.79 0.37 -0.55 8.29 9.32 2pndA1 TYR 92 HA 0.19 0.30 0.98 -0.75 4.56 5.28 2pndA1 TYR 92 HB2 0.27 0.02 0.15 -0.04 3.06 3.46 2pndA1 TYR 92 HB3 0.51 -0.00 -0.03 -0.04 2.98 3.42 2pndA1 TYR 92 HD2 0.07 0.02 -0.10 -0.04 7.15 7.10 2pndA1 TYR 92 HE2 -0.03 0.06 -0.06 -0.04 6.85 6.78 2pndA1 THR 93 H 0.20 0.61 0.36 -0.55 8.28 8.90 2pndA1 THR 93 HA 0.03 0.40 1.14 -0.75 4.39 5.21 2pndA1 THR 93 HB 0.02 -0.11 0.05 -0.04 4.32 4.23 2pndA1 THR 93 HG23 -0.07 0.00 -0.24 -0.04 1.22 0.87 2pndA1 CYS 94 H -0.32 0.51 0.33 -0.55 8.50 8.46 2pndA1 CYS 94 HA -1.06 0.31 1.14 -0.75 4.58 4.22 2pndA1 CYS 94 HB2 -2.64 0.00 0.03 -0.04 2.97 0.32 2pndA1 CYS 94 HB3 -0.66 -0.06 0.12 -0.04 2.97 2.32 2pndA1 GLU 95 H -0.37 0.71 0.34 -0.55 8.60 8.73 2pndA1 GLU 95 HA -0.19 0.28 1.08 -0.75 4.29 4.71 2pndA1 GLU 95 HB2 -0.12 -0.04 -0.12 -0.04 2.09 1.77 2pndA1 GLU 95 HB3 -0.13 -0.08 0.10 -0.04 1.99 1.84 2pndA1 GLU 95 HG2 -0.15 0.05 -0.32 -0.04 2.34 1.89 2pndA1 GLU 95 HG3 -0.10 0.00 -0.15 -0.04 2.34 2.06 2pndA1 VAL 96 H -0.27 0.76 0.38 -0.55 8.24 8.56 2pndA1 VAL 96 HA -0.41 0.28 1.13 -0.75 4.13 4.38 2pndA1 VAL 96 HB -0.88 -0.04 0.05 -0.04 2.12 1.21 2pndA1 VAL 96 HG13 -1.17 0.01 -0.07 -0.04 0.97 -0.29 2pndA1 VAL 96 HG23 -0.18 -0.00 -0.18 -0.04 0.95 0.54 2pndA1 THR 97 H -0.50 0.60 0.40 -0.55 8.28 8.23 2pndA1 THR 97 HA -0.26 0.33 1.10 -0.75 4.39 4.81 2pndA1 THR 97 HB -0.18 -0.11 0.12 -0.04 4.32 4.10 2pndA1 THR 97 HG23 -0.06 0.01 -0.18 -0.04 1.22 0.95 2pndA1 TRP 98 H 0.21 0.69 0.40 -0.55 7.97 8.72 2pndA1 TRP 98 HA 0.03 0.22 1.13 -0.75 4.62 5.25 2pndA1 TRP 98 HB2 0.13 -0.06 -0.03 -0.04 3.23 3.23 2pndA1 TRP 98 HB3 0.16 0.08 -0.12 -0.04 3.23 3.30 2pndA1 TRP 98 HD1 0.13 -0.03 -0.51 -0.04 7.22 6.78 2pndA1 TRP 98 HE1 -0.12 -0.02 -0.14 -0.04 10.20 9.88 2pndA1 TRP 98 HE3 -0.06 0.09 -0.11 -0.04 7.59 7.48 2pndA1 TRP 98 HZ2 -1.82 -0.01 -0.19 -0.04 7.44 5.38 2pndA1 TRP 98 HZ3 -0.14 -0.03 -0.13 -0.04 7.13 6.80 2pndA1 TRP 98 HH2 -0.33 -0.01 -0.19 -0.04 7.19 6.61 2pndA1 GLN 99 H 0.17 0.60 0.35 -0.55 8.47 9.05 2pndA1 GLN 99 HA 0.03 0.36 1.05 -0.75 4.36 5.05 2pndA1 GLN 99 HB2 0.04 -0.06 0.10 -0.04 2.15 2.19 2pndA1 GLN 99 HB3 0.04 -0.04 0.15 -0.04 2.02 2.13 2pndA1 GLN 99 HG2 -0.01 0.04 -0.07 -0.04 2.40 2.31 2pndA1 GLN 99 HG3 -0.01 0.17 -0.06 -0.04 2.39 2.45 2pndA1 GLN 99 HE21 0.00 -0.04 -0.01 -0.04 6.97 6.88 2pndA1 GLN 99 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 2pndA1 THR 100 H -0.08 0.53 0.22 -0.55 8.28 8.40 2pndA1 THR 100 HA -0.70 0.21 0.61 -0.75 4.39 3.75 2pndA1 THR 100 HB -0.44 0.09 0.08 -0.04 4.32 4.01 2pndA1 THR 100 HG23 -0.12 0.05 -0.15 -0.04 1.22 0.95 2pndA1 PRO 101 HA -0.08 0.14 0.49 -0.51 4.44 4.48 2pndA1 PRO 101 HB2 -0.06 -0.03 0.02 -0.04 2.28 2.17 2pndA1 PRO 101 HB3 -0.04 0.02 0.10 -0.04 2.02 2.06 2pndA1 PRO 101 HG2 -0.02 0.07 0.05 -0.04 2.03 2.10 2pndA1 PRO 101 HG3 -0.07 0.10 0.07 -0.04 2.03 2.08 2pndA1 PRO 101 HD2 -0.49 0.05 0.15 -0.04 3.68 3.34 2pndA1 PRO 101 HD3 -0.95 0.16 0.02 -0.04 3.65 2.84 2pndA1 ASP 102 H -0.08 0.06 -0.27 -0.55 8.40 7.56 2pndA1 ASP 102 HA -0.02 0.21 0.73 -0.75 4.63 4.79 2pndA1 ASP 102 HB2 -0.01 -0.05 0.05 -0.04 2.71 2.66 2pndA1 ASP 102 HB3 -0.01 0.02 0.12 -0.04 2.70 2.79 2pndA1 GLY 103 H -0.06 0.55 -0.36 -0.55 8.43 8.02 2pndA1 GLY 103 HA2 -0.03 0.08 0.28 -0.51 4.01 3.83 2pndA1 GLY 103 HA3 -0.02 0.09 0.50 -0.51 4.01 4.06 2pndA1 ASN 104 H -0.03 -0.07 -0.21 -0.55 8.53 7.67 2pndA1 ASN 104 HA -0.01 0.20 0.75 -0.75 4.76 4.95 2pndA1 ASN 104 HB2 -0.00 0.01 -0.02 -0.04 2.88 2.83 2pndA1 ASN 104 HB3 -0.02 -0.05 -0.09 -0.04 2.79 2.59 2pndA1 ASN 104 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 2pndA1 ASN 104 HD22 0.01 -0.04 -0.05 -0.04 7.74 7.62 2pndA1 GLN 105 H -0.01 0.19 0.18 -0.55 8.47 8.29 2pndA1 GLN 105 HA 0.03 0.43 1.05 -0.75 4.36 5.12 2pndA1 GLN 105 HB2 -0.00 -0.05 0.11 -0.04 2.15 2.17 2pndA1 GLN 105 HB3 0.00 -0.01 -0.03 -0.04 2.02 1.94 2pndA1 GLN 105 HG2 0.02 0.05 -0.08 -0.04 2.40 2.35 2pndA1 GLN 105 HG3 0.00 0.01 -0.17 -0.04 2.39 2.19 2pndA1 GLN 105 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 2pndA1 GLN 105 HE22 0.00 0.02 -0.06 -0.04 7.69 7.61 2pndA1 VAL 106 H 0.10 0.63 0.32 -0.55 8.24 8.74 2pndA1 VAL 106 HA -0.01 0.17 0.94 -0.75 4.13 4.47 2pndA1 VAL 106 HB -0.16 0.03 0.08 -0.04 2.12 2.03 2pndA1 VAL 106 HG13 -0.23 -0.00 -0.24 -0.04 0.97 0.46 2pndA1 VAL 106 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.79 2pndA1 ILE 107 H 0.03 0.23 0.20 -0.55 8.25 8.16 2pndA1 ILE 107 HA -0.01 0.34 1.11 -0.75 4.18 4.87 2pndA1 ILE 107 HB -0.01 -0.03 0.06 -0.04 1.89 1.87 2pndA1 ILE 107 HG12 -0.07 0.03 -0.19 -0.04 1.49 1.22 2pndA1 ILE 107 HG13 -0.02 -0.10 -0.42 -0.04 1.21 0.63 2pndA1 ILE 107 HG23 -0.07 -0.00 -0.23 -0.04 0.93 0.59 2pndA1 ILE 107 HD13 -0.03 -0.00 -0.11 -0.04 0.88 0.69 2pndA1 ARG 108 H 0.01 0.64 0.38 -0.55 8.46 8.94 2pndA1 ARG 108 HA 0.06 0.15 0.83 -0.75 4.34 4.63 2pndA1 ARG 108 HB2 0.36 -0.04 0.05 -0.04 1.90 2.23 2pndA1 ARG 108 HB3 0.12 0.01 0.07 -0.04 1.80 1.96 2pndA1 ARG 108 HG2 0.26 -0.09 -0.36 -0.04 1.67 1.43 2pndA1 ARG 108 HG3 0.13 0.19 -0.05 -0.04 1.67 1.90 2pndA1 ARG 108 HD2 0.06 -0.02 0.10 -0.04 3.22 3.32 2pndA1 ARG 108 HD3 0.07 0.07 0.21 -0.04 3.22 3.53 2pndA1 ASP 109 H 0.00 0.28 0.24 -0.55 8.40 8.37 2pndA1 ASP 109 HA -0.10 0.36 0.93 -0.75 4.63 5.07 2pndA1 ASP 109 HB2 -0.08 0.04 0.04 -0.04 2.71 2.67 2pndA1 ASP 109 HB3 -0.09 -0.04 -0.05 -0.04 2.70 2.48 2pndA1 LYS 110 H -0.11 0.54 0.38 -0.55 8.42 8.68 2pndA1 LYS 110 HA -0.00 0.13 0.71 -0.75 4.32 4.40 2pndA1 LYS 110 HB2 -0.03 -0.04 -0.03 -0.04 1.87 1.72 2pndA1 LYS 110 HB3 0.02 0.07 0.02 -0.04 1.79 1.87 2pndA1 LYS 110 HG2 -0.00 -0.12 -0.48 -0.04 1.46 0.82 2pndA1 LYS 110 HG3 0.03 0.02 -0.20 -0.04 1.46 1.27 2pndA1 LYS 110 HD2 0.01 0.09 0.26 -0.04 1.69 2.01 2pndA1 LYS 110 HD3 0.03 -0.03 0.04 -0.04 1.68 1.68 2pndA1 LYS 110 HE2 0.03 -0.00 0.07 -0.04 2.99 3.05 2pndA1 LYS 110 HE3 0.03 -0.05 0.08 -0.04 2.99 3.01 2pndA1 ILE 111 H 0.04 0.23 0.19 -0.55 8.25 8.16 2pndA1 ILE 111 HA 0.09 0.30 0.98 -0.75 4.18 4.80 2pndA1 ILE 111 HB 0.05 -0.01 0.10 -0.04 1.89 1.99 2pndA1 ILE 111 HG12 0.03 0.03 -0.20 -0.04 1.49 1.31 2pndA1 ILE 111 HG13 0.01 -0.10 -0.29 -0.04 1.21 0.78 2pndA1 ILE 111 HG23 0.11 -0.01 -0.22 -0.04 0.93 0.77 2pndA1 ILE 111 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.75 2pndA1 ILE 112 H 0.24 0.73 0.36 -0.55 8.25 9.03 2pndA1 ILE 112 HA 0.14 0.35 0.93 -0.75 4.18 4.85 2pndA1 ILE 112 HB 0.26 -0.09 0.04 -0.04 1.89 2.07 2pndA1 ILE 112 HG12 0.17 -0.01 -0.10 -0.04 1.49 1.51 2pndA1 ILE 112 HG13 0.13 0.20 -0.33 -0.04 1.21 1.17 2pndA1 ILE 112 HG23 0.09 0.01 -0.35 -0.04 0.93 0.64 2pndA1 ILE 112 HD13 0.25 -0.02 -0.21 -0.04 0.88 0.86 2pndA1 GLU 113 H 0.14 0.57 0.35 -0.55 8.60 9.11 2pndA1 GLU 113 HA -0.03 0.11 0.93 -0.75 4.29 4.55 2pndA1 GLU 113 HB2 0.12 -0.00 0.14 -0.04 2.09 2.30 2pndA1 GLU 113 HB3 0.05 -0.06 0.21 -0.04 1.99 2.15 2pndA1 GLU 113 HG2 -0.08 0.01 -0.40 -0.04 2.34 1.82 2pndA1 GLU 113 HG3 -0.45 0.02 -0.04 -0.04 2.34 1.82 2pndA1 LEU 114 H 0.07 0.76 0.48 -0.55 8.37 9.14 2pndA1 LEU 114 HA -0.02 0.24 1.06 -0.75 4.35 4.87 2pndA1 LEU 114 HB2 -0.21 -0.03 0.02 -0.04 1.64 1.37 2pndA1 LEU 114 HB3 0.17 0.05 0.23 -0.04 1.64 2.05 2pndA1 LEU 114 HG -0.01 -0.02 -0.41 -0.04 1.64 1.16 2pndA1 LEU 114 HD13 -0.11 0.01 -0.10 -0.04 0.93 0.69 2pndA1 LEU 114 HD23 -0.18 0.04 -0.17 -0.04 0.89 0.55 2pndA1 ARG 115 H -0.01 0.65 0.40 -0.55 8.46 8.95 2pndA1 ARG 115 HA -0.00 0.13 0.85 -0.75 4.34 4.55 2pndA1 ARG 115 HB2 -0.00 -0.04 0.07 -0.04 1.90 1.89 2pndA1 ARG 115 HB3 -0.00 -0.00 0.03 -0.04 1.80 1.78 2pndA1 ARG 115 HG2 -0.02 0.06 -0.13 -0.04 1.67 1.54 2pndA1 ARG 115 HG3 -0.01 0.02 -0.18 -0.04 1.67 1.46 2pndA1 ARG 115 HD2 0.00 0.00 -0.08 -0.04 3.22 3.11 2pndA1 ARG 115 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.08 2pndA1 VAL 116 H 0.00 0.23 0.12 -0.55 8.24 8.05 2pndA1 VAL 116 HA 0.04 0.29 0.89 -0.75 4.13 4.59 2pndA1 VAL 116 HB 0.02 -0.01 0.07 -0.04 2.12 2.16 2pndA1 VAL 116 HG13 0.15 -0.01 -0.40 -0.04 0.97 0.67 2pndA1 VAL 116 HG23 0.06 0.04 -0.36 -0.04 0.95 0.65 2pndA1 ARG 117 H 0.06 0.76 0.30 -0.55 8.46 9.02 2pndA1 ARG 117 HA 0.01 0.13 0.84 -0.75 4.34 4.56 2pndA1 ARG 117 HB2 0.02 0.01 -0.06 -0.04 1.90 1.83 2pndA1 ARG 117 HB3 0.04 0.02 -0.02 -0.04 1.80 1.80 2pndA1 ARG 117 HG2 0.02 -0.11 -0.03 -0.04 1.67 1.51 2pndA1 ARG 117 HG3 0.01 0.03 -0.00 -0.04 1.67 1.66 2pndA1 ARG 117 HD2 0.01 0.02 -0.05 -0.04 3.22 3.17 2pndA1 ARG 117 HD3 0.02 0.02 -0.08 -0.04 3.22 3.14 2pndA1 LYS 118 H 0.00 0.18 0.08 -0.55 8.42 8.13 2pndA1 LYS 118 HA 0.25 0.17 0.65 -0.75 4.32 4.64 2pndA1 LYS 118 HB2 -0.00 0.02 0.11 -0.04 1.87 1.96 2pndA1 LYS 118 HB3 0.12 0.05 0.08 -0.04 1.79 2.00 2pndA1 LYS 118 HG2 -0.29 0.02 -0.05 -0.04 1.46 1.10 2pndA1 LYS 118 HG3 -0.18 -0.02 -0.03 -0.04 1.46 1.19 2pndA1 LYS 118 HD2 -0.17 0.02 0.02 -0.04 1.69 1.52 2pndA1 LYS 118 HD3 -0.60 0.00 0.00 -0.04 1.68 1.04 2pndA1 LYS 118 HE2 -0.17 -0.00 0.03 -0.04 2.99 2.81 2pndA1 LYS 118 HE3 -0.12 0.01 0.03 -0.04 2.99 2.87