============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 8 1.040 10.410 11.287 24.719 -99.200 -91.000 TRP6 8 1.020 10.516 12.780 22.882 -99.200 -91.000 HIS 19 0.900 3.189 7.021 15.226 -99.200 -91.000 TRP 25 1.040 7.918 20.665 17.557 -99.200 -91.000 TRP6 25 1.020 8.077 21.562 19.740 -99.200 -91.000 PHE 28 1.000 20.265 14.397 23.754 -99.200 -91.000 TYR 36 0.840 17.162 10.094 16.205 -99.200 -91.000 PHE 43 1.000 12.716 8.445 14.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hshA1 GLY -1 HA2 0.02 -0.07 0.23 -0.51 4.01 3.67 3hshA1 GLY -1 HA3 0.01 -0.02 0.14 -0.51 4.01 3.63 3hshA1 SER 0 H 0.00 0.16 0.15 -0.55 8.46 8.23 3hshA1 SER 0 HA -0.10 0.00 0.79 -0.75 4.49 4.43 3hshA1 SER 0 HB2 -0.03 0.00 0.07 -0.04 3.95 3.95 3hshA1 SER 0 HB3 -0.11 0.00 0.09 -0.04 3.93 3.87 3hshA1 SER 1 H -0.31 0.13 0.01 -0.55 8.46 7.74 3hshA1 SER 1 HA -0.70 0.21 0.73 -0.75 4.49 3.97 3hshA1 SER 1 HB2 -1.88 -0.04 0.02 -0.04 3.95 2.00 3hshA1 SER 1 HB3 -0.41 0.09 -0.13 -0.04 3.93 3.44 3hshA1 GLY 2 H -1.27 0.32 0.26 -0.55 8.43 7.20 3hshA1 GLY 2 HA2 -0.44 0.06 0.47 -0.51 4.01 3.59 3hshA1 GLY 2 HA3 -0.88 0.12 0.36 -0.51 4.01 3.10 3hshA1 VAL 3 H 0.05 0.30 0.18 -0.55 8.24 8.23 3hshA1 VAL 3 HA 0.21 0.17 1.00 -0.75 4.13 4.76 3hshA1 VAL 3 HB 0.04 0.00 0.06 -0.04 2.12 2.19 3hshA1 VAL 3 HG13 0.10 -0.01 -0.18 -0.04 0.97 0.84 3hshA1 VAL 3 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 3hshA1 ARG 4 H 0.32 0.71 0.34 -0.55 8.46 9.28 3hshA1 ARG 4 HA -0.06 0.17 0.91 -0.75 4.34 4.61 3hshA1 ARG 4 HB2 0.25 -0.03 0.09 -0.04 1.90 2.17 3hshA1 ARG 4 HB3 -0.71 0.02 0.04 -0.04 1.80 1.11 3hshA1 ARG 4 HG2 0.41 -0.08 -0.22 -0.04 1.67 1.74 3hshA1 ARG 4 HG3 0.03 0.04 -0.05 -0.04 1.67 1.64 3hshA1 ARG 4 HD2 -0.09 0.03 -0.02 -0.04 3.22 3.10 3hshA1 ARG 4 HD3 -0.50 0.03 -0.06 -0.04 3.22 2.64 3hshA1 LEU 5 H -0.37 0.24 0.19 -0.55 8.37 7.89 3hshA1 LEU 5 HA 0.24 0.21 0.92 -0.75 4.35 4.97 3hshA1 LEU 5 HB2 0.34 0.02 0.14 -0.04 1.64 2.09 3hshA1 LEU 5 HB3 0.21 0.01 -0.08 -0.04 1.64 1.74 3hshA1 LEU 5 HG 0.06 0.03 -0.08 -0.04 1.64 1.61 3hshA1 LEU 5 HD13 -0.10 0.01 0.02 -0.04 0.93 0.82 3hshA1 LEU 5 HD23 0.10 -0.02 -0.18 -0.04 0.89 0.75 3hshA1 TRP 6 H 0.42 0.60 0.39 -0.55 7.97 8.83 3hshA1 TRP 6 HA 0.02 0.21 0.70 -0.75 4.62 4.80 3hshA1 TRP 6 HB2 -0.04 -0.01 0.02 -0.04 3.23 3.16 3hshA1 TRP 6 HB3 -0.03 -0.17 0.08 -0.04 3.23 3.07 3hshA1 TRP 6 HD1 -0.03 -0.06 -0.13 -0.04 7.22 6.96 3hshA1 TRP 6 HE1 -0.04 0.06 -0.08 -0.04 10.20 10.09 3hshA1 TRP 6 HE3 0.01 0.03 -0.25 -0.04 7.59 7.33 3hshA1 TRP 6 HZ2 -0.08 0.08 -0.13 -0.04 7.44 7.27 3hshA1 TRP 6 HZ3 0.03 0.01 -0.17 -0.04 7.13 6.95 3hshA1 TRP 6 HH2 -0.06 0.07 -0.13 -0.04 7.19 7.03 3hshA1 ALA 7 H 0.18 0.23 0.17 -0.55 8.40 8.43 3hshA1 ALA 7 HA 0.09 0.11 0.56 -0.75 4.34 4.35 3hshA1 ALA 7 HB3 0.07 0.04 0.11 -0.04 1.41 1.58 3hshA1 THR 8 H 0.13 0.17 -0.00 -0.55 8.28 8.02 3hshA1 THR 8 HA 0.01 0.17 0.99 -0.75 4.39 4.80 3hshA1 THR 8 HB -0.00 0.00 0.10 -0.04 4.32 4.38 3hshA1 THR 8 HG23 0.03 0.05 -0.17 -0.04 1.22 1.09 3hshA1 ARG 9 H -0.03 0.23 0.14 -0.55 8.46 8.25 3hshA1 ARG 9 HA -0.13 0.11 0.38 -0.75 4.34 3.94 3hshA1 ARG 9 HB2 -0.03 0.02 0.09 -0.04 1.90 1.94 3hshA1 ARG 9 HB3 -0.04 0.02 0.10 -0.04 1.80 1.84 3hshA1 ARG 9 HG2 -0.10 0.01 -0.24 -0.04 1.67 1.31 3hshA1 ARG 9 HG3 -0.12 0.02 -0.02 -0.04 1.67 1.51 3hshA1 ARG 9 HD2 0.02 0.01 -0.03 -0.04 3.22 3.19 3hshA1 ARG 9 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.14 3hshA1 GLN 10 H -0.05 0.10 -0.07 -0.55 8.47 7.90 3hshA1 GLN 10 HA -0.08 0.14 0.41 -0.75 4.36 4.07 3hshA1 GLN 10 HB2 -0.03 -0.07 0.04 -0.04 2.15 2.06 3hshA1 GLN 10 HB3 -0.03 0.10 -0.04 -0.04 2.02 2.01 3hshA1 GLN 10 HG2 -0.03 -0.08 0.04 -0.04 2.40 2.29 3hshA1 GLN 10 HG3 -0.02 0.07 0.01 -0.04 2.39 2.41 3hshA1 GLN 10 HE21 -0.02 0.07 -0.03 -0.04 6.97 6.95 3hshA1 GLN 10 HE22 -0.03 -0.05 -0.04 -0.04 7.69 7.53 3hshA1 ALA 11 H -0.04 -0.02 -0.35 -0.55 8.40 7.44 3hshA1 ALA 11 HA -0.03 0.14 0.40 -0.75 4.34 4.10 3hshA1 ALA 11 HB3 0.15 0.01 0.08 -0.04 1.41 1.60 3hshA1 MET 12 H -0.32 0.31 -0.19 -0.55 8.47 7.72 3hshA1 MET 12 HA -2.19 0.07 0.33 -0.75 4.52 1.98 3hshA1 MET 12 HB2 -0.56 -0.07 0.01 -0.04 2.15 1.49 3hshA1 MET 12 HB3 -0.52 0.10 0.10 -0.04 2.03 1.66 3hshA1 MET 12 HG2 -1.77 0.02 -0.11 -0.04 2.63 0.73 3hshA1 MET 12 HG3 -0.65 -0.03 -0.20 -0.04 2.56 1.63 3hshA1 MET 12 HE3 -0.77 -0.00 -0.13 -0.04 2.10 1.16 3hshA1 LEU 13 H -0.33 0.56 -0.13 -0.55 8.37 7.92 3hshA1 LEU 13 HA -0.32 0.00 0.27 -0.75 4.35 3.55 3hshA1 LEU 13 HB2 -0.14 0.08 0.11 -0.04 1.64 1.65 3hshA1 LEU 13 HB3 -0.09 0.00 0.03 -0.04 1.64 1.54 3hshA1 LEU 13 HG -0.21 0.14 0.02 -0.04 1.64 1.54 3hshA1 LEU 13 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.74 3hshA1 LEU 13 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.66 3hshA1 GLY 14 H -0.20 0.33 -0.45 -0.55 8.43 7.56 3hshA1 GLY 14 HA2 -0.06 0.02 0.38 -0.51 4.01 3.84 3hshA1 GLY 14 HA3 -0.07 0.03 0.29 -0.51 4.01 3.75 3hshA1 GLN 15 H -0.28 0.43 -0.30 -0.55 8.47 7.78 3hshA1 GLN 15 HA -0.00 0.20 0.91 -0.75 4.36 4.71 3hshA1 GLN 15 HB2 0.09 0.04 0.03 -0.04 2.15 2.27 3hshA1 GLN 15 HB3 0.20 -0.03 0.07 -0.04 2.02 2.21 3hshA1 GLN 15 HG2 0.08 0.05 -0.11 -0.04 2.40 2.38 3hshA1 GLN 15 HG3 0.09 -0.02 -0.23 -0.04 2.39 2.19 3hshA1 GLN 15 HE21 0.10 -0.02 -0.02 -0.04 6.97 6.99 3hshA1 GLN 15 HE22 0.08 0.02 -0.03 -0.04 7.69 7.73 3hshA1 VAL 16 H -0.21 0.30 -0.12 -0.55 8.24 7.67 3hshA1 VAL 16 HA -0.25 0.03 0.05 -0.75 4.13 3.21 3hshA1 VAL 16 HB -0.55 0.03 -0.08 -0.04 2.12 1.48 3hshA1 VAL 16 HG13 -0.18 0.06 -0.04 -0.04 0.97 0.77 3hshA1 VAL 16 HG23 -0.39 -0.01 -0.11 -0.04 0.95 0.41 3hshA1 HIS 17 H 0.16 0.13 -0.25 -0.55 8.41 7.90 3hshA1 HIS 17 HA -0.02 0.06 0.39 -0.75 4.63 4.30 3hshA1 HIS 17 HB2 -0.03 0.01 -0.01 -0.04 3.26 3.19 3hshA1 HIS 17 HB3 -0.02 0.01 -0.05 -0.04 3.20 3.11 3hshA1 HIS 17 HD2 -0.01 -0.00 0.01 -0.04 6.97 6.92 3hshA1 HIS 17 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.67 3hshA1 GLU 18 H 0.04 0.35 -0.35 -0.55 8.60 8.09 3hshA1 GLU 18 HA 0.01 0.11 0.51 -0.75 4.29 4.17 3hshA1 GLU 18 HB2 0.02 0.08 0.03 -0.04 2.09 2.17 3hshA1 GLU 18 HB3 -0.02 -0.05 0.12 -0.04 1.99 2.01 3hshA1 GLU 18 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.25 3hshA1 GLU 18 HG3 0.03 -0.06 -0.04 -0.04 2.34 2.23 3hshA1 VAL 19 H -0.02 0.38 -0.41 -0.55 8.24 7.64 3hshA1 VAL 19 HA -0.19 0.09 0.72 -0.75 4.13 3.99 3hshA1 VAL 19 HB -0.01 0.08 0.09 -0.04 2.12 2.24 3hshA1 VAL 19 HG13 0.08 0.01 -0.13 -0.04 0.97 0.89 3hshA1 VAL 19 HG23 0.17 -0.01 -0.13 -0.04 0.95 0.94 3hshA1 PRO 20 HA 0.04 0.08 0.47 -0.51 4.44 4.51 3hshA1 PRO 20 HB2 0.33 0.07 -0.05 -0.04 2.28 2.58 3hshA1 PRO 20 HB3 0.10 -0.00 0.08 -0.04 2.02 2.16 3hshA1 PRO 20 HG2 -0.23 0.00 0.06 -0.04 2.03 1.82 3hshA1 PRO 20 HG3 -0.13 0.08 0.04 -0.04 2.03 1.97 3hshA1 PRO 20 HD2 -1.22 -0.01 0.15 -0.04 3.68 2.56 3hshA1 PRO 20 HD3 -0.47 0.26 0.30 -0.04 3.65 3.69 3hshA1 GLU 21 H 0.11 0.07 0.10 -0.55 8.60 8.33 3hshA1 GLU 21 HA 0.14 0.08 0.24 -0.75 4.29 4.00 3hshA1 GLU 21 HB2 0.10 -0.00 0.03 -0.04 2.09 2.17 3hshA1 GLU 21 HB3 0.09 -0.01 -0.02 -0.04 1.99 2.00 3hshA1 GLU 21 HG2 0.07 0.11 -0.32 -0.04 2.34 2.16 3hshA1 GLU 21 HG3 0.07 0.01 0.03 -0.04 2.34 2.41 3hshA1 GLY 22 H 0.15 0.74 0.29 -0.55 8.43 9.07 3hshA1 GLY 22 HA2 0.08 -0.02 0.34 -0.51 4.01 3.90 3hshA1 GLY 22 HA3 0.07 0.09 0.49 -0.51 4.01 4.15 3hshA1 TRP 23 H 0.45 0.40 -0.21 -0.55 7.97 8.06 3hshA1 TRP 23 HA 0.06 0.09 0.93 -0.75 4.62 4.94 3hshA1 TRP 23 HB2 0.09 0.12 0.04 -0.04 3.23 3.44 3hshA1 TRP 23 HB3 0.10 0.01 -0.05 -0.04 3.23 3.25 3hshA1 TRP 23 HD1 0.05 0.19 -0.31 -0.04 7.22 7.11 3hshA1 TRP 23 HE1 0.03 0.06 -0.01 -0.04 10.20 10.25 3hshA1 TRP 23 HE3 0.04 -0.01 -0.44 -0.04 7.59 7.14 3hshA1 TRP 23 HZ2 0.02 0.06 -0.07 -0.04 7.44 7.40 3hshA1 TRP 23 HZ3 -0.01 0.02 -0.20 -0.04 7.13 6.91 3hshA1 TRP 23 HH2 0.00 0.02 -0.12 -0.04 7.19 7.04 3hshA1 LEU 24 H 0.13 0.55 0.48 -0.55 8.37 8.99 3hshA1 LEU 24 HA 0.20 0.00 1.08 -0.75 4.35 4.88 3hshA1 LEU 24 HB2 0.09 0.00 0.21 -0.04 1.64 1.90 3hshA1 LEU 24 HB3 0.15 0.00 0.08 -0.04 1.64 1.83 3hshA1 LEU 24 HG 0.11 0.00 0.05 -0.04 1.64 1.76 3hshA1 LEU 24 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 3hshA1 LEU 24 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.85 3hshA1 ILE 25 H 0.28 0.64 0.34 -0.55 8.25 8.96 3hshA1 ILE 25 HA 0.47 0.28 0.93 -0.75 4.18 5.10 3hshA1 ILE 25 HB 0.25 -0.07 -0.01 -0.04 1.89 2.01 3hshA1 ILE 25 HG12 0.36 0.04 -0.17 -0.04 1.49 1.68 3hshA1 ILE 25 HG13 0.29 0.00 -0.63 -0.04 1.21 0.84 3hshA1 ILE 25 HG23 0.09 -0.02 -0.35 -0.04 0.93 0.61 3hshA1 ILE 25 HD13 -0.11 0.00 -0.20 -0.04 0.88 0.53 3hshA1 PHE 26 H 0.47 0.65 0.40 -0.55 8.34 9.30 3hshA1 PHE 26 HA 0.18 0.34 1.15 -0.75 4.62 5.55 3hshA1 PHE 26 HB2 0.11 0.01 -0.05 -0.04 3.15 3.18 3hshA1 PHE 26 HB3 0.12 -0.03 0.10 -0.04 3.06 3.21 3hshA1 PHE 26 HD2 0.06 -0.03 -0.19 -0.04 7.28 7.09 3hshA1 PHE 26 HE2 0.04 0.02 -0.19 -0.04 7.38 7.21 3hshA1 PHE 26 HZ 0.03 0.06 -0.06 -0.04 7.32 7.31 3hshA1 VAL 27 H -0.45 0.72 0.25 -0.55 8.24 8.21 3hshA1 VAL 27 HA -0.00 0.00 0.87 -0.75 4.13 4.24 3hshA1 VAL 27 HB -0.09 0.00 0.10 -0.04 2.12 2.08 3hshA1 VAL 27 HG13 -0.04 -0.04 -0.40 -0.04 0.97 0.45 3hshA1 VAL 27 HG23 0.04 0.03 -0.24 -0.04 0.95 0.73 3hshA1 ALA 28 H -0.06 0.67 0.21 -0.55 8.40 8.68 3hshA1 ALA 28 HA -0.23 0.09 0.23 -0.75 4.34 3.67 3hshA1 ALA 28 HB3 0.14 0.03 0.13 -0.04 1.41 1.68 3hshA1 GLU 29 H -0.03 0.44 0.14 -0.55 8.60 8.61 3hshA1 GLU 29 HA 0.01 0.13 0.32 -0.75 4.29 4.00 3hshA1 GLU 29 HB2 0.01 0.08 0.20 -0.04 2.09 2.34 3hshA1 GLU 29 HB3 -0.01 -0.21 0.26 -0.04 1.99 1.99 3hshA1 GLU 29 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 3hshA1 GLU 29 HG3 0.00 0.00 -0.14 -0.04 2.34 2.17 3hshA1 GLN 30 H -0.07 -0.06 -0.21 -0.55 8.47 7.59 3hshA1 GLN 30 HA -0.01 0.00 0.60 -0.75 4.36 4.19 3hshA1 GLN 30 HB2 -0.03 0.00 0.01 -0.04 2.15 2.09 3hshA1 GLN 30 HB3 0.00 0.00 0.04 -0.04 2.02 2.03 3hshA1 GLN 30 HG2 0.01 0.00 0.01 -0.04 2.40 2.38 3hshA1 GLN 30 HG3 0.00 0.00 -0.01 -0.04 2.39 2.34 3hshA1 GLN 30 HE21 -0.00 -0.04 0.02 -0.04 6.97 6.91 3hshA1 GLN 30 HE22 -0.00 0.16 -0.07 -0.04 7.69 7.74 3hshA1 GLU 31 H -0.16 0.21 -0.39 -0.55 8.60 7.71 3hshA1 GLU 31 HA -0.13 0.03 0.29 -0.75 4.29 3.73 3hshA1 GLU 31 HB2 0.04 0.11 0.06 -0.04 2.09 2.26 3hshA1 GLU 31 HB3 0.14 -0.04 0.17 -0.04 1.99 2.22 3hshA1 GLU 31 HG2 0.15 0.04 0.06 -0.04 2.34 2.55 3hshA1 GLU 31 HG3 0.04 0.07 -0.21 -0.04 2.34 2.20 3hshA1 GLU 32 H -0.28 0.13 -0.02 -0.55 8.60 7.89 3hshA1 GLU 32 HA -0.08 0.28 0.93 -0.75 4.29 4.66 3hshA1 GLU 32 HB2 0.04 -0.17 -0.02 -0.04 2.09 1.90 3hshA1 GLU 32 HB3 -0.31 0.04 -0.02 -0.04 1.99 1.67 3hshA1 GLU 32 HG2 -0.06 0.10 -0.05 -0.04 2.34 2.29 3hshA1 GLU 32 HG3 -0.02 0.19 -0.41 -0.04 2.34 2.05 3hshA1 LEU 33 H -0.24 0.31 0.24 -0.55 8.37 8.14 3hshA1 LEU 33 HA 0.17 0.27 1.04 -0.75 4.35 5.08 3hshA1 LEU 33 HB2 0.22 0.01 -0.09 -0.04 1.64 1.73 3hshA1 LEU 33 HB3 0.02 0.02 0.11 -0.04 1.64 1.75 3hshA1 LEU 33 HG 0.09 0.03 -0.15 -0.04 1.64 1.56 3hshA1 LEU 33 HD13 0.21 0.03 -0.06 -0.04 0.93 1.07 3hshA1 LEU 33 HD23 0.05 0.00 -0.08 -0.04 0.89 0.82 3hshA1 TYR 34 H 0.28 0.64 0.40 -0.55 8.29 9.06 3hshA1 TYR 34 HA 0.13 0.20 1.00 -0.75 4.56 5.13 3hshA1 TYR 34 HB2 0.09 -0.04 -0.13 -0.04 3.06 2.93 3hshA1 TYR 34 HB3 0.25 0.03 -0.17 -0.04 2.98 3.05 3hshA1 TYR 34 HD2 0.16 0.07 -0.38 -0.04 7.15 6.96 3hshA1 TYR 34 HE2 0.07 -0.04 -0.17 -0.04 6.85 6.67 3hshA1 VAL 35 H 0.25 0.63 0.31 -0.55 8.24 8.88 3hshA1 VAL 35 HA 0.20 0.20 0.97 -0.75 4.13 4.74 3hshA1 VAL 35 HB 0.11 -0.02 -0.02 -0.04 2.12 2.14 3hshA1 VAL 35 HG13 0.10 0.00 -0.02 -0.04 0.97 1.02 3hshA1 VAL 35 HG23 0.10 0.06 -0.17 -0.04 0.95 0.90 3hshA1 ARG 36 H 0.21 0.79 0.24 -0.55 8.46 9.15 3hshA1 ARG 36 HA 0.19 0.06 0.70 -0.75 4.34 4.54 3hshA1 ARG 36 HB2 0.16 -0.05 0.03 -0.04 1.90 2.00 3hshA1 ARG 36 HB3 0.22 -0.07 0.17 -0.04 1.80 2.08 3hshA1 ARG 36 HG2 0.09 0.23 -0.44 -0.04 1.67 1.51 3hshA1 ARG 36 HG3 0.10 -0.04 -0.25 -0.04 1.67 1.43 3hshA1 ARG 36 HD2 0.10 0.24 0.09 -0.04 3.22 3.62 3hshA1 ARG 36 HD3 0.01 -0.17 -0.04 -0.04 3.22 2.98 3hshA1 VAL 37 H 0.12 0.63 0.30 -0.55 8.24 8.75 3hshA1 VAL 37 HA 0.08 0.10 0.84 -0.75 4.13 4.39 3hshA1 VAL 37 HB 0.04 -0.07 0.09 -0.04 2.12 2.14 3hshA1 VAL 37 HG13 0.08 0.03 -0.25 -0.04 0.97 0.78 3hshA1 VAL 37 HG23 0.03 0.04 -0.40 -0.04 0.95 0.58 3hshA1 GLN 38 H 0.04 0.11 0.10 -0.55 8.47 8.18 3hshA1 GLN 38 HA 0.03 0.03 0.56 -0.75 4.36 4.23 3hshA1 GLN 38 HB2 0.02 0.00 0.14 -0.04 2.15 2.28 3hshA1 GLN 38 HB3 0.01 -0.00 0.11 -0.04 2.02 2.10 3hshA1 GLN 38 HG2 0.01 0.04 -0.25 -0.04 2.40 2.16 3hshA1 GLN 38 HG3 0.02 -0.00 0.04 -0.04 2.39 2.40 3hshA1 GLN 38 HE21 0.01 0.00 -0.01 -0.04 6.97 6.92 3hshA1 GLN 38 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 3hshA1 ASN 39 H 0.00 0.14 0.25 -0.55 8.53 8.38 3hshA1 ASN 39 HA -0.03 0.01 0.35 -0.75 4.76 4.35 3hshA1 ASN 39 HB2 -0.00 -0.07 -0.16 -0.04 2.88 2.60 3hshA1 ASN 39 HB3 -0.02 0.12 0.01 -0.04 2.79 2.86 3hshA1 ASN 39 HD21 -0.01 -0.02 0.04 -0.04 7.03 7.00 3hshA1 ASN 39 HD22 -0.01 0.01 0.03 -0.04 7.74 7.72 3hshA1 GLY 40 H 0.01 0.49 -0.29 -0.55 8.43 8.10 3hshA1 GLY 40 HA2 -0.03 0.01 0.23 -0.51 4.01 3.71 3hshA1 GLY 40 HA3 -0.10 0.09 0.48 -0.51 4.01 3.98 3hshA1 PHE 41 H -0.42 0.30 0.17 -0.55 8.34 7.84 3hshA1 PHE 41 HA 0.03 0.14 0.75 -0.75 4.62 4.77 3hshA1 PHE 41 HB2 0.01 -0.01 -0.14 -0.04 3.15 2.97 3hshA1 PHE 41 HB3 -0.06 0.09 -0.11 -0.04 3.06 2.94 3hshA1 PHE 41 HD2 -0.28 0.01 -0.31 -0.04 7.28 6.65 3hshA1 PHE 41 HE2 -0.42 0.00 -0.10 -0.04 7.38 6.82 3hshA1 PHE 41 HZ -0.24 -0.01 -0.07 -0.04 7.32 6.95 3hshA1 ARG 42 H 0.24 0.66 0.29 -0.55 8.46 9.10 3hshA1 ARG 42 HA 0.07 0.17 1.02 -0.75 4.34 4.85 3hshA1 ARG 42 HB2 0.10 -0.02 0.10 -0.04 1.90 2.04 3hshA1 ARG 42 HB3 0.06 0.09 -0.01 -0.04 1.80 1.90 3hshA1 ARG 42 HG2 0.01 0.04 -0.08 -0.04 1.67 1.60 3hshA1 ARG 42 HG3 0.04 -0.06 -0.25 -0.04 1.67 1.36 3hshA1 ARG 42 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.16 3hshA1 ARG 42 HD3 0.03 0.02 -0.03 -0.04 3.22 3.20 3hshA1 LYS 43 H 0.15 0.14 0.17 -0.55 8.42 8.32 3hshA1 LYS 43 HA -0.09 0.10 0.63 -0.75 4.32 4.21 3hshA1 LYS 43 HB2 0.17 -0.03 0.10 -0.04 1.87 2.06 3hshA1 LYS 43 HB3 0.03 -0.02 0.10 -0.04 1.79 1.86 3hshA1 LYS 43 HG2 -0.12 0.09 -0.19 -0.04 1.46 1.20 3hshA1 LYS 43 HG3 -0.46 0.02 0.11 -0.04 1.46 1.10 3hshA1 LYS 43 HD2 0.04 -0.04 -0.00 -0.04 1.69 1.64 3hshA1 LYS 43 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.60 3hshA1 LYS 43 HE2 -0.06 0.03 0.01 -0.04 2.99 2.93 3hshA1 LYS 43 HE3 -0.11 -0.04 0.03 -0.04 2.99 2.83 3hshA1 VAL 44 H -0.15 0.79 0.43 -0.55 8.24 8.76 3hshA1 VAL 44 HA 0.00 0.11 0.76 -0.75 4.13 4.25 3hshA1 VAL 44 HB -0.02 -0.01 0.02 -0.04 2.12 2.06 3hshA1 VAL 44 HG13 0.01 0.02 -0.18 -0.04 0.97 0.77 3hshA1 VAL 44 HG23 0.04 -0.01 -0.18 -0.04 0.95 0.77 3hshA1 GLN 45 H -0.00 0.13 0.13 -0.55 8.47 8.18 3hshA1 GLN 45 HA -0.02 0.00 0.49 -0.75 4.36 4.08 3hshA1 GLN 45 HB2 -0.00 0.00 0.14 -0.04 2.15 2.24 3hshA1 GLN 45 HB3 -0.00 0.00 0.02 -0.04 2.02 2.00 3hshA1 GLN 45 HG2 -0.00 0.02 -0.04 -0.04 2.40 2.33 3hshA1 GLN 45 HG3 0.00 -0.00 0.09 -0.04 2.39 2.44 3hshA1 GLN 45 HE21 0.00 -0.01 0.00 -0.04 6.97 6.93 3hshA1 GLN 45 HE22 0.00 0.02 0.01 -0.04 7.69 7.67 3hshA1 LEU 46 H -0.01 0.20 0.28 -0.55 8.37 8.30 3hshA1 LEU 46 HA 0.00 0.15 0.87 -0.75 4.35 4.62 3hshA1 LEU 46 HB2 0.01 0.01 0.09 -0.04 1.64 1.70 3hshA1 LEU 46 HB3 0.02 0.08 0.08 -0.04 1.64 1.78 3hshA1 LEU 46 HG -0.01 0.12 -0.05 -0.04 1.64 1.67 3hshA1 LEU 46 HD13 0.07 0.00 0.02 -0.04 0.93 0.98 3hshA1 LEU 46 HD23 0.02 0.01 -0.15 -0.04 0.89 0.73 3hshA1 GLU 47 H 0.01 0.11 0.13 -0.55 8.60 8.30 3hshA1 GLU 47 HA 0.01 0.16 0.81 -0.75 4.29 4.51 3hshA1 GLU 47 HB2 0.00 0.05 0.08 -0.04 2.09 2.18 3hshA1 GLU 47 HB3 0.00 -0.06 0.16 -0.04 1.99 2.05 3hshA1 GLU 47 HG2 0.00 0.03 -0.09 -0.04 2.34 2.25 3hshA1 GLU 47 HG3 0.00 -0.04 -0.11 -0.04 2.34 2.15 3hshA1 ALA 48 H 0.01 0.08 0.12 -0.55 8.40 8.06 3hshA1 ALA 48 HA 0.01 0.05 0.40 -0.75 4.34 4.05 3hshA1 ALA 48 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 3hshA1 ARG 49 H 0.02 0.06 0.15 -0.55 8.46 8.13 3hshA1 ARG 49 HA 0.02 0.00 0.50 -0.75 4.34 4.10 3hshA1 ARG 49 HB2 0.03 0.00 0.10 -0.04 1.90 1.99 3hshA1 ARG 49 HB3 0.02 0.00 0.11 -0.04 1.80 1.89 3hshA1 ARG 49 HG2 0.01 -0.02 -0.66 -0.04 1.67 0.96 3hshA1 ARG 49 HG3 0.02 0.00 -0.08 -0.04 1.67 1.56 3hshA1 ARG 49 HD2 0.02 -0.01 -0.09 -0.04 3.22 3.10 3hshA1 ARG 49 HD3 0.03 0.00 -0.03 -0.04 3.22 3.18 3hshA1 THR 50 H 0.01 0.16 0.17 -0.55 8.28 8.07 3hshA1 THR 50 HA 0.00 0.16 0.75 -0.75 4.39 4.55 3hshA1 THR 50 HB 0.00 -0.05 0.13 -0.04 4.32 4.36 3hshA1 THR 50 HG23 -0.00 0.06 -0.07 -0.04 1.22 1.17 3hshA1 PRO 51 HA 0.01 -0.01 0.39 -0.51 4.44 4.32 3hshA1 PRO 51 HB2 0.00 0.08 -0.08 -0.04 2.28 2.25 3hshA1 PRO 51 HB3 0.01 0.00 0.07 -0.04 2.02 2.05 3hshA1 PRO 51 HG2 0.00 0.02 0.04 -0.04 2.03 2.06 3hshA1 PRO 51 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 3hshA1 PRO 51 HD2 0.00 0.07 0.16 -0.04 3.68 3.87 3hshA1 PRO 51 HD3 0.01 0.23 0.22 -0.04 3.65 4.07 3hshA1 LEU 52 H 0.00 0.03 0.14 -0.55 8.37 8.00 3hshA1 LEU 52 HA -0.00 0.10 0.57 -0.75 4.35 4.27 3hshA1 LEU 52 HB2 0.00 -0.05 0.08 -0.04 1.64 1.64 3hshA1 LEU 52 HB3 -0.00 0.09 0.07 -0.04 1.64 1.76 3hshA1 LEU 52 HG 0.00 -0.05 0.09 -0.04 1.64 1.64 3hshA1 LEU 52 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 3hshA1 LEU 52 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 3hshA1 PRO 53 HA -0.00 0.00 0.32 -0.51 4.44 4.25 3hshA1 PRO 53 HB2 -0.00 0.10 -0.05 -0.04 2.28 2.29 3hshA1 PRO 53 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.05 3hshA1 PRO 53 HG2 -0.00 0.02 0.07 -0.04 2.03 2.07 3hshA1 PRO 53 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 3hshA1 PRO 53 HD2 -0.00 0.07 0.17 -0.04 3.68 3.88 3hshA1 PRO 53 HD3 -0.00 0.13 0.25 -0.04 3.65 3.99 3hshA1 ARG 54 H -0.00 0.05 0.06 -0.55 8.46 8.02 3hshA1 ARG 54 HA 0.00 0.16 0.28 -0.75 4.34 4.03 3hshA1 ARG 54 HB2 0.00 -0.01 0.09 -0.04 1.90 1.94 3hshA1 ARG 54 HB3 0.00 0.02 0.07 -0.04 1.80 1.85 3hshA1 ARG 54 HG2 0.00 0.03 0.00 -0.04 1.67 1.67 3hshA1 ARG 54 HG3 0.00 -0.01 0.05 -0.04 1.67 1.66 3hshA1 ARG 54 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 3hshA1 ARG 54 HD3 0.00 0.01 0.01 -0.04 3.22 3.20