============================================================================= 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 12.049 11.260 40.059 -99.200 -91.000 TRP6 8 1.020 13.555 13.057 40.331 -99.200 -91.000 HIS 19 0.900 21.779 9.592 32.287 -99.200 -91.000 TRP 25 1.040 17.458 21.884 38.932 -99.200 -91.000 TRP6 25 1.020 15.230 22.517 39.396 -99.200 -91.000 PHE 28 1.000 12.365 13.432 50.190 -99.200 -91.000 TYR 36 0.840 20.384 10.376 46.592 -99.200 -91.000 PHE 43 1.000 22.843 9.841 41.908 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hshD1 GLY -1 HA2 0.00 -0.08 0.22 -0.51 4.01 3.64 3hshD1 GLY -1 HA3 -0.00 -0.03 0.12 -0.51 4.01 3.59 3hshD1 SER 0 H -0.02 0.16 0.15 -0.55 8.46 8.20 3hshD1 SER 0 HA -0.12 0.16 0.90 -0.75 4.49 4.67 3hshD1 SER 0 HB2 -0.06 -0.04 0.08 -0.04 3.95 3.89 3hshD1 SER 0 HB3 -0.13 0.05 0.05 -0.04 3.93 3.86 3hshD1 SER 1 H -0.36 0.10 0.02 -0.55 8.46 7.67 3hshD1 SER 1 HA -0.96 0.21 0.80 -0.75 4.49 3.79 3hshD1 SER 1 HB2 -2.47 -0.06 0.09 -0.04 3.95 1.47 3hshD1 SER 1 HB3 -0.75 0.08 -0.10 -0.04 3.93 3.11 3hshD1 GLY 2 H -1.13 0.33 0.29 -0.55 8.43 7.37 3hshD1 GLY 2 HA2 -0.32 0.04 0.39 -0.51 4.01 3.62 3hshD1 GLY 2 HA3 -0.48 0.12 0.47 -0.51 4.01 3.62 3hshD1 VAL 3 H 0.15 0.25 0.16 -0.55 8.24 8.25 3hshD1 VAL 3 HA 0.26 0.20 1.03 -0.75 4.13 4.86 3hshD1 VAL 3 HB 0.07 -0.01 0.08 -0.04 2.12 2.22 3hshD1 VAL 3 HG13 0.12 0.00 -0.18 -0.04 0.97 0.88 3hshD1 VAL 3 HG23 0.02 -0.00 -0.13 -0.04 0.95 0.79 3hshD1 ARG 4 H 0.34 0.81 0.33 -0.55 8.46 9.39 3hshD1 ARG 4 HA -0.06 0.15 0.91 -0.75 4.34 4.59 3hshD1 ARG 4 HB2 0.25 0.05 0.10 -0.04 1.90 2.26 3hshD1 ARG 4 HB3 -0.72 -0.01 0.01 -0.04 1.80 1.04 3hshD1 ARG 4 HG2 -0.00 -0.04 -0.19 -0.04 1.67 1.39 3hshD1 ARG 4 HG3 -0.21 0.03 -0.05 -0.04 1.67 1.40 3hshD1 ARG 4 HD2 -0.26 -0.00 0.05 -0.04 3.22 2.97 3hshD1 ARG 4 HD3 -0.40 0.02 -0.03 -0.04 3.22 2.76 3hshD1 LEU 5 H -0.48 0.22 0.20 -0.55 8.37 7.76 3hshD1 LEU 5 HA 0.17 0.28 1.10 -0.75 4.35 5.15 3hshD1 LEU 5 HB2 -0.10 -0.03 0.00 -0.04 1.64 1.47 3hshD1 LEU 5 HB3 0.15 0.03 0.03 -0.04 1.64 1.80 3hshD1 LEU 5 HG -0.03 -0.02 -0.19 -0.04 1.64 1.36 3hshD1 LEU 5 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.83 3hshD1 LEU 5 HD23 0.11 0.03 -0.20 -0.04 0.89 0.78 3hshD1 TRP 6 H 0.38 0.67 0.39 -0.55 7.97 8.87 3hshD1 TRP 6 HA 0.01 0.19 0.69 -0.75 4.62 4.76 3hshD1 TRP 6 HB2 -0.04 0.02 0.03 -0.04 3.23 3.20 3hshD1 TRP 6 HB3 -0.03 -0.17 0.08 -0.04 3.23 3.07 3hshD1 TRP 6 HD1 -0.03 -0.09 -0.18 -0.04 7.22 6.88 3hshD1 TRP 6 HE1 -0.05 0.05 -0.06 -0.04 10.20 10.09 3hshD1 TRP 6 HE3 0.01 0.06 -0.27 -0.04 7.59 7.34 3hshD1 TRP 6 HZ2 -0.09 0.06 -0.13 -0.04 7.44 7.24 3hshD1 TRP 6 HZ3 0.02 0.03 -0.18 -0.04 7.13 6.96 3hshD1 TRP 6 HH2 -0.08 0.05 -0.13 -0.04 7.19 7.00 3hshD1 ALA 7 H 0.18 0.19 0.17 -0.55 8.40 8.38 3hshD1 ALA 7 HA 0.09 0.13 0.66 -0.75 4.34 4.46 3hshD1 ALA 7 HB3 0.06 0.04 0.10 -0.04 1.41 1.57 3hshD1 THR 8 H 0.14 0.13 0.05 -0.55 8.28 8.06 3hshD1 THR 8 HA 0.02 0.19 0.87 -0.75 4.39 4.72 3hshD1 THR 8 HB 0.01 -0.04 0.14 -0.04 4.32 4.39 3hshD1 THR 8 HG23 0.03 0.05 -0.17 -0.04 1.22 1.08 3hshD1 ARG 9 H -0.02 0.24 0.15 -0.55 8.46 8.28 3hshD1 ARG 9 HA -0.12 0.15 0.44 -0.75 4.34 4.05 3hshD1 ARG 9 HB2 -0.02 0.06 0.08 -0.04 1.90 1.98 3hshD1 ARG 9 HB3 -0.03 -0.01 0.14 -0.04 1.80 1.87 3hshD1 ARG 9 HG2 -0.09 -0.01 -0.31 -0.04 1.67 1.22 3hshD1 ARG 9 HG3 -0.12 0.03 -0.03 -0.04 1.67 1.51 3hshD1 ARG 9 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 3hshD1 ARG 9 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 3hshD1 GLN 10 H -0.04 0.11 -0.02 -0.55 8.47 7.98 3hshD1 GLN 10 HA -0.08 0.13 0.34 -0.75 4.36 4.00 3hshD1 GLN 10 HB2 -0.02 -0.04 0.05 -0.04 2.15 2.10 3hshD1 GLN 10 HB3 -0.03 0.10 0.00 -0.04 2.02 2.06 3hshD1 GLN 10 HG2 -0.02 -0.08 0.07 -0.04 2.40 2.33 3hshD1 GLN 10 HG3 -0.02 0.09 0.02 -0.04 2.39 2.45 3hshD1 GLN 10 HE21 -0.02 0.07 -0.03 -0.04 6.97 6.94 3hshD1 GLN 10 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 3hshD1 ALA 11 H -0.02 -0.02 -0.40 -0.55 8.40 7.41 3hshD1 ALA 11 HA 0.00 0.14 0.40 -0.75 4.34 4.13 3hshD1 ALA 11 HB3 0.17 0.01 0.07 -0.04 1.41 1.61 3hshD1 MET 12 H -0.29 0.23 -0.33 -0.55 8.47 7.53 3hshD1 MET 12 HA -2.28 0.10 0.41 -0.75 4.52 1.99 3hshD1 MET 12 HB2 -0.57 -0.03 0.03 -0.04 2.15 1.53 3hshD1 MET 12 HB3 -0.54 0.06 0.14 -0.04 2.03 1.65 3hshD1 MET 12 HG2 -2.15 0.01 -0.11 -0.04 2.63 0.34 3hshD1 MET 12 HG3 -0.73 -0.01 -0.19 -0.04 2.56 1.60 3hshD1 MET 12 HE3 -0.78 -0.01 -0.14 -0.04 2.10 1.13 3hshD1 LEU 13 H -0.35 0.75 0.05 -0.55 8.37 8.27 3hshD1 LEU 13 HA -0.34 0.02 0.42 -0.75 4.35 3.70 3hshD1 LEU 13 HB2 -0.14 0.04 0.09 -0.04 1.64 1.58 3hshD1 LEU 13 HB3 -0.10 0.01 -0.02 -0.04 1.64 1.49 3hshD1 LEU 13 HG -0.24 0.02 -0.01 -0.04 1.64 1.37 3hshD1 LEU 13 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 3hshD1 LEU 13 HD23 -0.10 0.00 -0.03 -0.04 0.89 0.72 3hshD1 GLY 14 H -0.18 0.39 -0.39 -0.55 8.43 7.70 3hshD1 GLY 14 HA2 -0.06 0.01 0.39 -0.51 4.01 3.84 3hshD1 GLY 14 HA3 -0.06 0.04 0.28 -0.51 4.01 3.76 3hshD1 GLN 15 H -0.26 0.36 -0.57 -0.55 8.47 7.46 3hshD1 GLN 15 HA -0.00 0.19 0.93 -0.75 4.36 4.72 3hshD1 GLN 15 HB2 0.09 0.08 0.03 -0.04 2.15 2.31 3hshD1 GLN 15 HB3 0.18 -0.06 0.08 -0.04 2.02 2.18 3hshD1 GLN 15 HG2 0.07 0.03 -0.13 -0.04 2.40 2.33 3hshD1 GLN 15 HG3 0.09 0.02 -0.18 -0.04 2.39 2.28 3hshD1 GLN 15 HE21 0.09 -0.01 -0.01 -0.04 6.97 6.99 3hshD1 GLN 15 HE22 0.07 0.01 -0.03 -0.04 7.69 7.71 3hshD1 VAL 16 H -0.22 0.31 -0.07 -0.55 8.24 7.71 3hshD1 VAL 16 HA -0.26 0.05 0.23 -0.75 4.13 3.40 3hshD1 VAL 16 HB -0.57 0.07 -0.02 -0.04 2.12 1.56 3hshD1 VAL 16 HG13 -0.20 0.06 -0.02 -0.04 0.97 0.77 3hshD1 VAL 16 HG23 -0.45 -0.00 -0.07 -0.04 0.95 0.38 3hshD1 HIS 17 H 0.15 0.15 -0.31 -0.55 8.41 7.85 3hshD1 HIS 17 HA -0.02 0.09 0.42 -0.75 4.63 4.37 3hshD1 HIS 17 HB2 -0.03 0.01 -0.01 -0.04 3.26 3.19 3hshD1 HIS 17 HB3 -0.02 0.01 -0.05 -0.04 3.20 3.10 3hshD1 HIS 17 HD2 -0.01 -0.00 0.01 -0.04 6.97 6.92 3hshD1 HIS 17 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.66 3hshD1 GLU 18 H 0.04 0.38 -0.35 -0.55 8.60 8.12 3hshD1 GLU 18 HA 0.02 0.00 0.48 -0.75 4.29 4.03 3hshD1 GLU 18 HB2 0.03 0.00 0.08 -0.04 2.09 2.17 3hshD1 GLU 18 HB3 -0.00 0.00 0.10 -0.04 1.99 2.05 3hshD1 GLU 18 HG2 0.01 0.00 -0.02 -0.04 2.34 2.29 3hshD1 GLU 18 HG3 0.03 0.00 -0.06 -0.04 2.34 2.27 3hshD1 VAL 19 H -0.02 0.36 -0.47 -0.55 8.24 7.57 3hshD1 VAL 19 HA -0.16 0.11 0.68 -0.75 4.13 4.01 3hshD1 VAL 19 HB -0.01 0.09 0.10 -0.04 2.12 2.25 3hshD1 VAL 19 HG13 0.08 0.03 -0.12 -0.04 0.97 0.91 3hshD1 VAL 19 HG23 0.13 -0.01 -0.11 -0.04 0.95 0.92 3hshD1 PRO 20 HA 0.07 0.08 0.37 -0.51 4.44 4.45 3hshD1 PRO 20 HB2 0.44 0.09 -0.04 -0.04 2.28 2.73 3hshD1 PRO 20 HB3 0.15 -0.01 0.09 -0.04 2.02 2.20 3hshD1 PRO 20 HG2 -0.10 0.02 0.06 -0.04 2.03 1.96 3hshD1 PRO 20 HG3 -0.08 0.07 0.04 -0.04 2.03 2.02 3hshD1 PRO 20 HD2 -1.10 0.02 0.15 -0.04 3.68 2.71 3hshD1 PRO 20 HD3 -0.41 0.22 0.30 -0.04 3.65 3.72 3hshD1 GLU 21 H 0.13 0.06 0.10 -0.55 8.60 8.36 3hshD1 GLU 21 HA 0.14 0.09 0.24 -0.75 4.29 4.01 3hshD1 GLU 21 HB2 0.10 -0.01 0.06 -0.04 2.09 2.19 3hshD1 GLU 21 HB3 0.08 -0.00 -0.03 -0.04 1.99 2.00 3hshD1 GLU 21 HG2 0.07 0.11 -0.35 -0.04 2.34 2.12 3hshD1 GLU 21 HG3 0.07 0.01 0.01 -0.04 2.34 2.38 3hshD1 GLY 22 H 0.14 0.83 0.30 -0.55 8.43 9.15 3hshD1 GLY 22 HA2 0.06 -0.01 0.36 -0.51 4.01 3.90 3hshD1 GLY 22 HA3 0.03 0.08 0.51 -0.51 4.01 4.12 3hshD1 TRP 23 H 0.43 0.37 -0.23 -0.55 7.97 7.99 3hshD1 TRP 23 HA 0.06 0.07 0.93 -0.75 4.62 4.93 3hshD1 TRP 23 HB2 0.09 0.12 0.05 -0.04 3.23 3.45 3hshD1 TRP 23 HB3 0.10 0.02 -0.04 -0.04 3.23 3.27 3hshD1 TRP 23 HD1 0.05 0.15 -0.33 -0.04 7.22 7.05 3hshD1 TRP 23 HE1 0.03 0.04 -0.02 -0.04 10.20 10.21 3hshD1 TRP 23 HE3 0.05 0.02 -0.45 -0.04 7.59 7.17 3hshD1 TRP 23 HZ2 0.02 0.06 -0.05 -0.04 7.44 7.43 3hshD1 TRP 23 HZ3 -0.00 -0.01 -0.26 -0.04 7.13 6.82 3hshD1 TRP 23 HH2 0.00 0.02 -0.15 -0.04 7.19 7.02 3hshD1 LEU 24 H 0.17 0.58 0.47 -0.55 8.37 9.04 3hshD1 LEU 24 HA 0.21 0.20 1.04 -0.75 4.35 5.05 3hshD1 LEU 24 HB2 0.11 0.02 0.21 -0.04 1.64 1.94 3hshD1 LEU 24 HB3 0.17 -0.03 0.05 -0.04 1.64 1.79 3hshD1 LEU 24 HG 0.12 0.07 0.07 -0.04 1.64 1.86 3hshD1 LEU 24 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 3hshD1 LEU 24 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.87 3hshD1 ILE 25 H 0.28 0.64 0.34 -0.55 8.25 8.96 3hshD1 ILE 25 HA 0.48 0.24 0.93 -0.75 4.18 5.07 3hshD1 ILE 25 HB 0.22 -0.07 -0.01 -0.04 1.89 1.99 3hshD1 ILE 25 HG12 0.39 0.02 -0.17 -0.04 1.49 1.68 3hshD1 ILE 25 HG13 0.29 0.03 -0.67 -0.04 1.21 0.82 3hshD1 ILE 25 HG23 0.07 -0.02 -0.28 -0.04 0.93 0.66 3hshD1 ILE 25 HD13 -0.12 -0.01 -0.18 -0.04 0.88 0.54 3hshD1 PHE 26 H 0.46 0.74 0.36 -0.55 8.34 9.34 3hshD1 PHE 26 HA 0.18 0.32 1.17 -0.75 4.62 5.54 3hshD1 PHE 26 HB2 0.11 -0.01 -0.06 -0.04 3.15 3.15 3hshD1 PHE 26 HB3 0.11 -0.02 0.09 -0.04 3.06 3.21 3hshD1 PHE 26 HD2 0.06 -0.04 -0.19 -0.04 7.28 7.07 3hshD1 PHE 26 HE2 0.03 0.01 -0.18 -0.04 7.38 7.20 3hshD1 PHE 26 HZ 0.03 0.03 -0.07 -0.04 7.32 7.27 3hshD1 VAL 27 H -0.38 0.80 0.23 -0.55 8.24 8.34 3hshD1 VAL 27 HA 0.01 0.21 0.87 -0.75 4.13 4.47 3hshD1 VAL 27 HB -0.04 0.01 0.07 -0.04 2.12 2.11 3hshD1 VAL 27 HG13 -0.02 -0.09 -0.34 -0.04 0.97 0.47 3hshD1 VAL 27 HG23 0.05 0.02 -0.25 -0.04 0.95 0.73 3hshD1 ALA 28 H -0.04 0.57 0.21 -0.55 8.40 8.59 3hshD1 ALA 28 HA -0.15 0.10 0.34 -0.75 4.34 3.88 3hshD1 ALA 28 HB3 0.14 0.02 0.12 -0.04 1.41 1.65 3hshD1 GLU 29 H -0.02 0.26 0.03 -0.55 8.60 8.32 3hshD1 GLU 29 HA 0.01 0.12 0.45 -0.75 4.29 4.12 3hshD1 GLU 29 HB2 0.01 0.18 0.27 -0.04 2.09 2.51 3hshD1 GLU 29 HB3 -0.00 -0.22 0.19 -0.04 1.99 1.92 3hshD1 GLU 29 HG2 0.00 0.05 -0.13 -0.04 2.34 2.23 3hshD1 GLU 29 HG3 0.01 0.04 0.08 -0.04 2.34 2.43 3hshD1 GLN 30 H -0.06 -0.02 -0.21 -0.55 8.47 7.64 3hshD1 GLN 30 HA -0.01 0.25 0.76 -0.75 4.36 4.61 3hshD1 GLN 30 HB2 -0.01 -0.07 -0.01 -0.04 2.15 2.02 3hshD1 GLN 30 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 3hshD1 GLN 30 HG2 0.01 0.06 -0.01 -0.04 2.40 2.42 3hshD1 GLN 30 HG3 -0.00 0.05 -0.17 -0.04 2.39 2.23 3hshD1 GLN 30 HE21 -0.00 -0.43 0.11 -0.04 6.97 6.60 3hshD1 GLN 30 HE22 -0.00 0.07 -0.01 -0.04 7.69 7.71 3hshD1 GLU 31 H -0.14 0.10 -0.48 -0.55 8.60 7.53 3hshD1 GLU 31 HA -0.19 0.05 0.30 -0.75 4.29 3.69 3hshD1 GLU 31 HB2 0.02 0.08 -0.30 -0.04 2.09 1.86 3hshD1 GLU 31 HB3 0.10 -0.04 0.18 -0.04 1.99 2.18 3hshD1 GLU 31 HG2 0.19 -0.04 0.04 -0.04 2.34 2.49 3hshD1 GLU 31 HG3 0.05 0.19 -0.08 -0.04 2.34 2.46 3hshD1 GLU 32 H -0.25 0.09 -0.11 -0.55 8.60 7.78 3hshD1 GLU 32 HA -0.11 0.26 0.98 -0.75 4.29 4.66 3hshD1 GLU 32 HB2 -0.04 -0.16 -0.03 -0.04 2.09 1.82 3hshD1 GLU 32 HB3 -0.45 0.02 -0.05 -0.04 1.99 1.47 3hshD1 GLU 32 HG2 -0.11 0.06 0.00 -0.04 2.34 2.25 3hshD1 GLU 32 HG3 -0.05 0.26 -0.25 -0.04 2.34 2.26 3hshD1 LEU 33 H -0.22 0.29 0.24 -0.55 8.37 8.14 3hshD1 LEU 33 HA 0.14 0.32 1.08 -0.75 4.35 5.13 3hshD1 LEU 33 HB2 0.21 0.00 -0.07 -0.04 1.64 1.74 3hshD1 LEU 33 HB3 0.02 0.01 0.11 -0.04 1.64 1.75 3hshD1 LEU 33 HG 0.11 0.03 -0.11 -0.04 1.64 1.63 3hshD1 LEU 33 HD13 0.25 0.04 -0.08 -0.04 0.93 1.10 3hshD1 LEU 33 HD23 0.07 -0.00 -0.07 -0.04 0.89 0.85 3hshD1 TYR 34 H 0.29 0.63 0.41 -0.55 8.29 9.06 3hshD1 TYR 34 HA 0.12 0.15 1.00 -0.75 4.56 5.08 3hshD1 TYR 34 HB2 0.09 -0.03 -0.13 -0.04 3.06 2.94 3hshD1 TYR 34 HB3 0.26 0.03 -0.20 -0.04 2.98 3.02 3hshD1 TYR 34 HD2 0.15 0.07 -0.29 -0.04 7.15 7.04 3hshD1 TYR 34 HE2 0.06 -0.03 -0.17 -0.04 6.85 6.68 3hshD1 VAL 35 H 0.24 0.64 0.31 -0.55 8.24 8.88 3hshD1 VAL 35 HA 0.19 0.24 0.94 -0.75 4.13 4.76 3hshD1 VAL 35 HB 0.11 -0.01 -0.01 -0.04 2.12 2.17 3hshD1 VAL 35 HG13 0.10 0.00 -0.00 -0.04 0.97 1.03 3hshD1 VAL 35 HG23 0.10 0.05 -0.18 -0.04 0.95 0.89 3hshD1 ARG 36 H 0.20 0.79 0.23 -0.55 8.46 9.13 3hshD1 ARG 36 HA 0.18 0.05 0.68 -0.75 4.34 4.50 3hshD1 ARG 36 HB2 0.15 -0.04 0.06 -0.04 1.90 2.03 3hshD1 ARG 36 HB3 0.22 -0.08 0.22 -0.04 1.80 2.12 3hshD1 ARG 36 HG2 0.10 0.24 -0.41 -0.04 1.67 1.57 3hshD1 ARG 36 HG3 0.10 -0.08 -0.25 -0.04 1.67 1.40 3hshD1 ARG 36 HD2 0.09 0.22 0.11 -0.04 3.22 3.60 3hshD1 ARG 36 HD3 -0.00 -0.16 -0.02 -0.04 3.22 3.00 3hshD1 VAL 37 H 0.12 0.56 0.31 -0.55 8.24 8.68 3hshD1 VAL 37 HA 0.08 0.10 0.85 -0.75 4.13 4.40 3hshD1 VAL 37 HB 0.04 -0.09 0.09 -0.04 2.12 2.12 3hshD1 VAL 37 HG13 0.07 0.03 -0.23 -0.04 0.97 0.80 3hshD1 VAL 37 HG23 0.03 0.04 -0.44 -0.04 0.95 0.55 3hshD1 GLN 38 H 0.04 0.11 0.09 -0.55 8.47 8.16 3hshD1 GLN 38 HA 0.03 0.02 0.51 -0.75 4.36 4.16 3hshD1 GLN 38 HB2 0.02 0.00 0.13 -0.04 2.15 2.27 3hshD1 GLN 38 HB3 0.01 0.00 0.11 -0.04 2.02 2.11 3hshD1 GLN 38 HG2 0.01 0.04 -0.25 -0.04 2.40 2.16 3hshD1 GLN 38 HG3 0.02 -0.01 0.04 -0.04 2.39 2.39 3hshD1 GLN 38 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 3hshD1 GLN 38 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 3hshD1 ASN 39 H 0.01 0.12 0.23 -0.55 8.53 8.34 3hshD1 ASN 39 HA -0.03 0.01 0.36 -0.75 4.76 4.35 3hshD1 ASN 39 HB2 -0.00 -0.07 -0.11 -0.04 2.88 2.66 3hshD1 ASN 39 HB3 -0.01 0.12 -0.01 -0.04 2.79 2.85 3hshD1 ASN 39 HD21 -0.01 -0.02 0.04 -0.04 7.03 7.00 3hshD1 ASN 39 HD22 -0.01 0.00 0.03 -0.04 7.74 7.72 3hshD1 GLY 40 H 0.01 0.46 -0.14 -0.55 8.43 8.22 3hshD1 GLY 40 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.74 3hshD1 GLY 40 HA3 -0.09 0.12 0.49 -0.51 4.01 4.02 3hshD1 PHE 41 H -0.44 0.30 0.18 -0.55 8.34 7.83 3hshD1 PHE 41 HA 0.02 0.11 0.74 -0.75 4.62 4.73 3hshD1 PHE 41 HB2 -0.00 0.01 -0.14 -0.04 3.15 2.98 3hshD1 PHE 41 HB3 -0.06 0.09 -0.11 -0.04 3.06 2.93 3hshD1 PHE 41 HD2 -0.21 0.00 -0.31 -0.04 7.28 6.72 3hshD1 PHE 41 HE2 -0.37 -0.00 -0.10 -0.04 7.38 6.88 3hshD1 PHE 41 HZ -0.22 -0.02 -0.06 -0.04 7.32 6.98 3hshD1 ARG 42 H 0.21 0.68 0.28 -0.55 8.46 9.08 3hshD1 ARG 42 HA 0.05 0.15 1.01 -0.75 4.34 4.80 3hshD1 ARG 42 HB2 0.09 -0.02 0.10 -0.04 1.90 2.02 3hshD1 ARG 42 HB3 0.05 0.08 0.03 -0.04 1.80 1.92 3hshD1 ARG 42 HG2 0.00 0.05 -0.10 -0.04 1.67 1.58 3hshD1 ARG 42 HG3 0.04 -0.06 -0.23 -0.04 1.67 1.38 3hshD1 ARG 42 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 3hshD1 ARG 42 HD3 0.04 -0.00 -0.04 -0.04 3.22 3.17 3hshD1 LYS 43 H 0.15 0.14 0.14 -0.55 8.42 8.30 3hshD1 LYS 43 HA 0.03 0.09 0.66 -0.75 4.32 4.35 3hshD1 LYS 43 HB2 0.23 -0.04 0.09 -0.04 1.87 2.10 3hshD1 LYS 43 HB3 0.04 -0.02 0.10 -0.04 1.79 1.87 3hshD1 LYS 43 HG2 -0.12 0.11 -0.19 -0.04 1.46 1.22 3hshD1 LYS 43 HG3 -0.51 0.04 0.08 -0.04 1.46 1.03 3hshD1 LYS 43 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 3hshD1 LYS 43 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 3hshD1 LYS 43 HE2 -0.07 0.06 -0.01 -0.04 2.99 2.93 3hshD1 LYS 43 HE3 -0.13 -0.03 0.02 -0.04 2.99 2.81 3hshD1 VAL 44 H -0.12 0.83 0.46 -0.55 8.24 8.86 3hshD1 VAL 44 HA 0.01 0.06 0.68 -0.75 4.13 4.13 3hshD1 VAL 44 HB -0.02 0.01 0.04 -0.04 2.12 2.11 3hshD1 VAL 44 HG13 0.01 0.01 -0.21 -0.04 0.97 0.74 3hshD1 VAL 44 HG23 0.06 -0.02 -0.18 -0.04 0.95 0.77 3hshD1 GLN 45 H -0.00 0.12 0.14 -0.55 8.47 8.18 3hshD1 GLN 45 HA -0.02 0.05 0.52 -0.75 4.36 4.16 3hshD1 GLN 45 HB2 0.00 -0.03 0.15 -0.04 2.15 2.23 3hshD1 GLN 45 HB3 -0.00 0.05 0.01 -0.04 2.02 2.04 3hshD1 GLN 45 HG2 -0.01 0.01 -0.04 -0.04 2.40 2.33 3hshD1 GLN 45 HG3 0.00 0.01 0.06 -0.04 2.39 2.43 3hshD1 GLN 45 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 3hshD1 GLN 45 HE22 0.00 0.00 0.02 -0.04 7.69 7.68 3hshD1 LEU 46 H -0.01 0.15 0.27 -0.55 8.37 8.23 3hshD1 LEU 46 HA 0.01 0.15 0.89 -0.75 4.35 4.64 3hshD1 LEU 46 HB2 0.00 -0.00 0.09 -0.04 1.64 1.69 3hshD1 LEU 46 HB3 0.02 0.05 0.12 -0.04 1.64 1.79 3hshD1 LEU 46 HG -0.01 0.16 -0.08 -0.04 1.64 1.67 3hshD1 LEU 46 HD13 0.06 -0.00 0.04 -0.04 0.93 0.99 3hshD1 LEU 46 HD23 0.02 0.02 -0.15 -0.04 0.89 0.74 3hshD1 GLU 47 H 0.01 0.13 0.15 -0.55 8.60 8.34 3hshD1 GLU 47 HA 0.00 0.17 0.85 -0.75 4.29 4.56 3hshD1 GLU 47 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 3hshD1 GLU 47 HB3 0.01 -0.08 0.16 -0.04 1.99 2.03 3hshD1 GLU 47 HG2 0.00 0.05 -0.13 -0.04 2.34 2.22 3hshD1 GLU 47 HG3 0.00 -0.01 -0.12 -0.04 2.34 2.17 3hshD1 ALA 48 H 0.01 0.07 0.12 -0.55 8.40 8.05 3hshD1 ALA 48 HA 0.01 0.07 0.33 -0.75 4.34 3.99 3hshD1 ALA 48 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 3hshD1 ARG 49 H 0.02 0.06 0.15 -0.55 8.46 8.13 3hshD1 ARG 49 HA 0.02 0.00 0.51 -0.75 4.34 4.11 3hshD1 ARG 49 HB2 0.03 0.00 0.11 -0.04 1.90 2.00 3hshD1 ARG 49 HB3 0.02 0.00 0.11 -0.04 1.80 1.88 3hshD1 ARG 49 HG2 0.02 0.03 -0.53 -0.04 1.67 1.15 3hshD1 ARG 49 HG3 0.03 0.00 -0.02 -0.04 1.67 1.64 3hshD1 ARG 49 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.13 3hshD1 ARG 49 HD3 0.03 0.00 -0.02 -0.04 3.22 3.19 3hshD1 THR 50 H 0.01 0.17 0.19 -0.55 8.28 8.10 3hshD1 THR 50 HA 0.01 0.15 0.77 -0.75 4.39 4.56 3hshD1 THR 50 HB 0.00 -0.04 0.12 -0.04 4.32 4.36 3hshD1 THR 50 HG23 0.00 0.08 -0.04 -0.04 1.22 1.23 3hshD1 PRO 51 HA 0.01 0.03 0.46 -0.51 4.44 4.43 3hshD1 PRO 51 HB2 0.01 0.16 -0.02 -0.04 2.28 2.38 3hshD1 PRO 51 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 3hshD1 PRO 51 HG2 0.00 0.02 -0.03 -0.04 2.03 1.98 3hshD1 PRO 51 HG3 0.00 0.02 0.03 -0.04 2.03 2.04 3hshD1 PRO 51 HD2 0.01 0.06 0.22 -0.04 3.68 3.92 3hshD1 PRO 51 HD3 0.01 0.16 0.12 -0.04 3.65 3.90 3hshD1 LEU 52 H 0.01 0.05 0.13 -0.55 8.37 8.01 3hshD1 LEU 52 HA 0.00 0.12 0.58 -0.75 4.35 4.29 3hshD1 LEU 52 HB2 0.00 -0.03 0.07 -0.04 1.64 1.64 3hshD1 LEU 52 HB3 0.00 0.07 0.07 -0.04 1.64 1.74 3hshD1 LEU 52 HG 0.01 -0.05 0.07 -0.04 1.64 1.62 3hshD1 LEU 52 HD13 0.00 -0.01 0.02 -0.04 0.93 0.91 3hshD1 LEU 52 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 3hshD1 PRO 53 HA 0.00 0.01 0.40 -0.51 4.44 4.33 3hshD1 PRO 53 HB2 -0.00 -0.01 -0.04 -0.04 2.28 2.19 3hshD1 PRO 53 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 3hshD1 PRO 53 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 3hshD1 PRO 53 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 3hshD1 PRO 53 HD2 -0.00 0.06 0.24 -0.04 3.68 3.94 3hshD1 PRO 53 HD3 -0.00 0.17 0.17 -0.04 3.65 3.95 3hshD1 ARG 54 H 0.00 0.11 0.07 -0.55 8.46 8.09 3hshD1 ARG 54 HA 0.00 0.14 0.18 -0.75 4.34 3.91