============================================================================= 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 8.024 28.472 59.355 -99.200 -91.000 TRP6 8 1.020 8.550 26.783 57.790 -99.200 -91.000 HIS 19 0.900 1.723 18.339 62.803 -99.200 -91.000 TRP 25 1.040 7.523 21.345 49.566 -99.200 -91.000 TRP6 25 1.020 7.720 23.572 48.828 -99.200 -91.000 PHE 28 1.000 17.922 28.916 57.373 -99.200 -91.000 TYR 36 0.840 15.606 20.932 61.198 -99.200 -91.000 PHE 43 1.000 11.166 18.129 62.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hshE1 GLY -1 HA2 0.01 -0.04 0.22 -0.51 4.01 3.69 3hshE1 GLY -1 HA3 0.00 -0.03 0.18 -0.51 4.01 3.66 3hshE1 SER 0 H -0.01 0.16 0.15 -0.55 8.46 8.21 3hshE1 SER 0 HA -0.10 0.00 0.89 -0.75 4.49 4.53 3hshE1 SER 0 HB2 -0.12 0.00 0.10 -0.04 3.95 3.89 3hshE1 SER 0 HB3 -0.06 0.00 -0.09 -0.04 3.93 3.74 3hshE1 SER 1 H -0.32 0.12 0.01 -0.55 8.46 7.73 3hshE1 SER 1 HA -0.66 0.21 0.76 -0.75 4.49 4.04 3hshE1 SER 1 HB2 -2.19 -0.04 0.03 -0.04 3.95 1.71 3hshE1 SER 1 HB3 -0.48 0.10 -0.12 -0.04 3.93 3.38 3hshE1 GLY 2 H -1.45 0.28 0.22 -0.55 8.43 6.93 3hshE1 GLY 2 HA2 -0.43 0.05 0.39 -0.51 4.01 3.51 3hshE1 GLY 2 HA3 -0.77 0.11 0.48 -0.51 4.01 3.32 3hshE1 VAL 3 H 0.07 0.25 0.19 -0.55 8.24 8.20 3hshE1 VAL 3 HA 0.24 0.25 1.09 -0.75 4.13 4.95 3hshE1 VAL 3 HB 0.05 -0.02 0.08 -0.04 2.12 2.19 3hshE1 VAL 3 HG13 0.11 0.00 -0.15 -0.04 0.97 0.89 3hshE1 VAL 3 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.75 3hshE1 ARG 4 H 0.32 0.77 0.38 -0.55 8.46 9.38 3hshE1 ARG 4 HA -0.04 0.15 0.94 -0.75 4.34 4.64 3hshE1 ARG 4 HB2 0.34 0.02 0.08 -0.04 1.90 2.31 3hshE1 ARG 4 HB3 -0.63 0.00 0.06 -0.04 1.80 1.20 3hshE1 ARG 4 HG2 0.35 -0.08 -0.32 -0.04 1.67 1.57 3hshE1 ARG 4 HG3 -0.01 0.03 -0.08 -0.04 1.67 1.57 3hshE1 ARG 4 HD2 -0.14 0.03 0.00 -0.04 3.22 3.07 3hshE1 ARG 4 HD3 -0.45 0.01 -0.06 -0.04 3.22 2.68 3hshE1 LEU 5 H -0.56 0.23 0.23 -0.55 8.37 7.72 3hshE1 LEU 5 HA 0.23 0.31 1.09 -0.75 4.35 5.23 3hshE1 LEU 5 HB2 -0.09 -0.03 -0.08 -0.04 1.64 1.40 3hshE1 LEU 5 HB3 0.19 -0.00 0.02 -0.04 1.64 1.81 3hshE1 LEU 5 HG -0.05 -0.09 -0.24 -0.04 1.64 1.22 3hshE1 LEU 5 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.81 3hshE1 LEU 5 HD23 0.12 0.05 -0.24 -0.04 0.89 0.77 3hshE1 TRP 6 H 0.32 0.45 0.34 -0.55 7.97 8.54 3hshE1 TRP 6 HA 0.01 0.17 0.62 -0.75 4.62 4.66 3hshE1 TRP 6 HB2 -0.05 0.04 0.02 -0.04 3.23 3.19 3hshE1 TRP 6 HB3 -0.03 -0.19 0.08 -0.04 3.23 3.04 3hshE1 TRP 6 HD1 -0.03 -0.10 -0.16 -0.04 7.22 6.89 3hshE1 TRP 6 HE1 -0.05 0.03 -0.05 -0.04 10.20 10.09 3hshE1 TRP 6 HE3 -0.00 0.14 -0.29 -0.04 7.59 7.39 3hshE1 TRP 6 HZ2 -0.09 0.06 -0.11 -0.04 7.44 7.26 3hshE1 TRP 6 HZ3 0.02 -0.00 -0.19 -0.04 7.13 6.92 3hshE1 TRP 6 HH2 -0.07 0.05 -0.12 -0.04 7.19 7.02 3hshE1 ALA 7 H 0.17 0.20 0.17 -0.55 8.40 8.40 3hshE1 ALA 7 HA 0.08 0.13 0.57 -0.75 4.34 4.37 3hshE1 ALA 7 HB3 0.06 0.03 0.12 -0.04 1.41 1.58 3hshE1 THR 8 H 0.13 0.14 -0.00 -0.55 8.28 8.00 3hshE1 THR 8 HA 0.01 0.18 0.95 -0.75 4.39 4.77 3hshE1 THR 8 HB 0.00 -0.02 0.10 -0.04 4.32 4.36 3hshE1 THR 8 HG23 0.03 0.05 -0.18 -0.04 1.22 1.07 3hshE1 ARG 9 H -0.02 0.23 0.13 -0.55 8.46 8.24 3hshE1 ARG 9 HA -0.12 0.13 0.43 -0.75 4.34 4.02 3hshE1 ARG 9 HB2 -0.03 0.03 0.12 -0.04 1.90 1.99 3hshE1 ARG 9 HB3 -0.04 -0.01 0.11 -0.04 1.80 1.82 3hshE1 ARG 9 HG2 -0.09 -0.00 -0.14 -0.04 1.67 1.40 3hshE1 ARG 9 HG3 -0.05 0.04 -0.01 -0.04 1.67 1.61 3hshE1 ARG 9 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 3hshE1 ARG 9 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.12 3hshE1 GLN 10 H -0.04 0.09 -0.11 -0.55 8.47 7.86 3hshE1 GLN 10 HA -0.08 0.13 0.25 -0.75 4.36 3.91 3hshE1 GLN 10 HB2 -0.03 -0.00 0.09 -0.04 2.15 2.17 3hshE1 GLN 10 HB3 -0.02 0.01 0.00 -0.04 2.02 1.97 3hshE1 GLN 10 HG2 -0.02 0.05 -0.01 -0.04 2.40 2.38 3hshE1 GLN 10 HG3 -0.03 0.03 -0.04 -0.04 2.39 2.31 3hshE1 GLN 10 HE21 -0.03 0.04 -0.02 -0.04 6.97 6.92 3hshE1 GLN 10 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.63 3hshE1 ALA 11 H -0.03 -0.01 -0.28 -0.55 8.40 7.53 3hshE1 ALA 11 HA -0.01 0.12 0.38 -0.75 4.34 4.08 3hshE1 ALA 11 HB3 0.14 -0.00 0.08 -0.04 1.41 1.59 3hshE1 MET 12 H -0.27 0.37 -0.18 -0.55 8.47 7.84 3hshE1 MET 12 HA -2.21 0.07 0.43 -0.75 4.52 2.06 3hshE1 MET 12 HB2 -0.52 -0.04 0.02 -0.04 2.15 1.57 3hshE1 MET 12 HB3 -0.50 0.13 0.11 -0.04 2.03 1.73 3hshE1 MET 12 HG2 -1.80 0.01 -0.11 -0.04 2.63 0.69 3hshE1 MET 12 HG3 -0.65 -0.01 -0.20 -0.04 2.56 1.67 3hshE1 MET 12 HE3 -0.66 0.00 -0.13 -0.04 2.10 1.27 3hshE1 LEU 13 H -0.32 0.52 -0.15 -0.55 8.37 7.88 3hshE1 LEU 13 HA -0.33 0.01 0.27 -0.75 4.35 3.54 3hshE1 LEU 13 HB2 -0.13 0.09 0.11 -0.04 1.64 1.67 3hshE1 LEU 13 HB3 -0.10 -0.01 0.01 -0.04 1.64 1.50 3hshE1 LEU 13 HG -0.21 0.17 0.01 -0.04 1.64 1.57 3hshE1 LEU 13 HD13 -0.06 -0.03 -0.09 -0.04 0.93 0.72 3hshE1 LEU 13 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.62 3hshE1 GLY 14 H -0.17 0.37 -0.29 -0.55 8.43 7.80 3hshE1 GLY 14 HA2 -0.05 0.03 0.43 -0.51 4.01 3.91 3hshE1 GLY 14 HA3 -0.05 0.01 0.30 -0.51 4.01 3.76 3hshE1 GLN 15 H -0.24 0.40 -0.43 -0.55 8.47 7.65 3hshE1 GLN 15 HA 0.00 0.19 0.97 -0.75 4.36 4.76 3hshE1 GLN 15 HB2 0.08 0.09 0.06 -0.04 2.15 2.34 3hshE1 GLN 15 HB3 0.19 -0.04 0.09 -0.04 2.02 2.21 3hshE1 GLN 15 HG2 0.07 0.01 -0.01 -0.04 2.40 2.44 3hshE1 GLN 15 HG3 0.08 -0.03 -0.23 -0.04 2.39 2.17 3hshE1 GLN 15 HE21 0.09 -0.02 -0.01 -0.04 6.97 6.99 3hshE1 GLN 15 HE22 0.07 0.01 -0.02 -0.04 7.69 7.71 3hshE1 VAL 16 H -0.24 0.29 -0.06 -0.55 8.24 7.68 3hshE1 VAL 16 HA -0.29 0.04 0.24 -0.75 4.13 3.36 3hshE1 VAL 16 HB -0.59 0.03 -0.05 -0.04 2.12 1.47 3hshE1 VAL 16 HG13 -0.25 0.06 -0.05 -0.04 0.97 0.68 3hshE1 VAL 16 HG23 -0.48 -0.00 -0.12 -0.04 0.95 0.31 3hshE1 HIS 17 H 0.10 0.14 -0.29 -0.55 8.41 7.81 3hshE1 HIS 17 HA -0.03 0.06 0.38 -0.75 4.63 4.29 3hshE1 HIS 17 HB2 -0.04 0.00 -0.01 -0.04 3.26 3.17 3hshE1 HIS 17 HB3 -0.02 0.02 -0.06 -0.04 3.20 3.09 3hshE1 HIS 17 HD2 -0.01 -0.00 0.00 -0.04 6.97 6.92 3hshE1 HIS 17 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.66 3hshE1 GLU 18 H 0.04 0.27 -0.43 -0.55 8.60 7.94 3hshE1 GLU 18 HA 0.01 0.04 0.34 -0.75 4.29 3.92 3hshE1 GLU 18 HB2 0.02 0.21 0.11 -0.04 2.09 2.39 3hshE1 GLU 18 HB3 -0.02 -0.05 0.06 -0.04 1.99 1.94 3hshE1 GLU 18 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 3hshE1 GLU 18 HG3 0.02 -0.05 -0.07 -0.04 2.34 2.20 3hshE1 VAL 19 H -0.04 0.36 -0.44 -0.55 8.24 7.57 3hshE1 VAL 19 HA -0.18 0.05 0.49 -0.75 4.13 3.74 3hshE1 VAL 19 HB -0.02 0.06 0.07 -0.04 2.12 2.19 3hshE1 VAL 19 HG13 0.04 0.04 -0.09 -0.04 0.97 0.92 3hshE1 VAL 19 HG23 0.07 -0.03 -0.05 -0.04 0.95 0.90 3hshE1 PRO 20 HA 0.06 0.07 0.56 -0.51 4.44 4.61 3hshE1 PRO 20 HB2 0.44 0.05 -0.03 -0.04 2.28 2.69 3hshE1 PRO 20 HB3 0.14 -0.00 0.11 -0.04 2.02 2.23 3hshE1 PRO 20 HG2 -0.22 -0.01 0.08 -0.04 2.03 1.83 3hshE1 PRO 20 HG3 -0.10 0.07 0.09 -0.04 2.03 2.05 3hshE1 PRO 20 HD2 -0.97 -0.01 0.19 -0.04 3.68 2.85 3hshE1 PRO 20 HD3 -0.37 0.27 0.31 -0.04 3.65 3.81 3hshE1 GLU 21 H 0.12 0.07 0.11 -0.55 8.60 8.35 3hshE1 GLU 21 HA 0.15 0.15 0.34 -0.75 4.29 4.17 3hshE1 GLU 21 HB2 0.10 -0.02 0.05 -0.04 2.09 2.17 3hshE1 GLU 21 HB3 0.09 -0.00 -0.00 -0.04 1.99 2.03 3hshE1 GLU 21 HG2 0.07 0.11 -0.33 -0.04 2.34 2.15 3hshE1 GLU 21 HG3 0.07 0.01 0.03 -0.04 2.34 2.41 3hshE1 GLY 22 H 0.14 0.76 0.29 -0.55 8.43 9.08 3hshE1 GLY 22 HA2 0.06 -0.02 0.35 -0.51 4.01 3.89 3hshE1 GLY 22 HA3 0.05 0.10 0.56 -0.51 4.01 4.21 3hshE1 TRP 23 H 0.42 0.37 -0.34 -0.55 7.97 7.88 3hshE1 TRP 23 HA 0.06 0.02 0.75 -0.75 4.62 4.69 3hshE1 TRP 23 HB2 0.08 0.21 0.08 -0.04 3.23 3.56 3hshE1 TRP 23 HB3 0.10 0.01 -0.05 -0.04 3.23 3.24 3hshE1 TRP 23 HD1 0.04 0.16 -0.24 -0.04 7.22 7.14 3hshE1 TRP 23 HE1 0.03 0.06 0.01 -0.04 10.20 10.26 3hshE1 TRP 23 HE3 0.06 0.07 -0.40 -0.04 7.59 7.27 3hshE1 TRP 23 HZ2 0.02 0.05 -0.08 -0.04 7.44 7.39 3hshE1 TRP 23 HZ3 -0.00 0.04 -0.23 -0.04 7.13 6.90 3hshE1 TRP 23 HH2 0.00 0.02 -0.13 -0.04 7.19 7.04 3hshE1 LEU 24 H 0.15 0.62 0.51 -0.55 8.37 9.10 3hshE1 LEU 24 HA 0.21 0.22 1.17 -0.75 4.35 5.19 3hshE1 LEU 24 HB2 0.09 0.02 0.23 -0.04 1.64 1.94 3hshE1 LEU 24 HB3 0.16 -0.04 0.06 -0.04 1.64 1.78 3hshE1 LEU 24 HG 0.12 0.06 0.07 -0.04 1.64 1.85 3hshE1 LEU 24 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 3hshE1 LEU 24 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.85 3hshE1 ILE 25 H 0.27 0.77 0.39 -0.55 8.25 9.13 3hshE1 ILE 25 HA 0.47 0.18 0.92 -0.75 4.18 4.99 3hshE1 ILE 25 HB 0.19 -0.09 0.01 -0.04 1.89 1.95 3hshE1 ILE 25 HG12 0.23 0.04 -0.21 -0.04 1.49 1.50 3hshE1 ILE 25 HG13 0.23 0.01 -0.49 -0.04 1.21 0.92 3hshE1 ILE 25 HG23 -0.04 -0.01 -0.27 -0.04 0.93 0.57 3hshE1 ILE 25 HD13 -0.18 -0.00 -0.19 -0.04 0.88 0.46 3hshE1 PHE 26 H 0.50 0.65 0.35 -0.55 8.34 9.29 3hshE1 PHE 26 HA 0.21 0.38 1.13 -0.75 4.62 5.59 3hshE1 PHE 26 HB2 0.12 -0.00 -0.05 -0.04 3.15 3.18 3hshE1 PHE 26 HB3 0.13 0.02 0.10 -0.04 3.06 3.27 3hshE1 PHE 26 HD2 0.08 -0.02 -0.20 -0.04 7.28 7.09 3hshE1 PHE 26 HE2 0.05 0.02 -0.19 -0.04 7.38 7.21 3hshE1 PHE 26 HZ 0.04 0.05 -0.07 -0.04 7.32 7.31 3hshE1 VAL 27 H -0.71 0.57 0.18 -0.55 8.24 7.72 3hshE1 VAL 27 HA -0.04 0.19 0.89 -0.75 4.13 4.41 3hshE1 VAL 27 HB -0.06 -0.18 -0.24 -0.04 2.12 1.60 3hshE1 VAL 27 HG13 -0.02 0.03 -0.34 -0.04 0.97 0.59 3hshE1 VAL 27 HG23 -0.03 0.03 0.03 -0.04 0.95 0.95 3hshE1 ALA 28 H -0.06 0.63 0.19 -0.55 8.40 8.61 3hshE1 ALA 28 HA -0.07 0.07 0.24 -0.75 4.34 3.83 3hshE1 ALA 28 HB3 0.13 0.03 0.15 -0.04 1.41 1.68 3hshE1 GLU 29 H -0.02 0.32 0.03 -0.55 8.60 8.38 3hshE1 GLU 29 HA 0.01 0.10 0.43 -0.75 4.29 4.07 3hshE1 GLU 29 HB2 0.01 0.12 0.26 -0.04 2.09 2.44 3hshE1 GLU 29 HB3 -0.01 -0.28 0.24 -0.04 1.99 1.90 3hshE1 GLU 29 HG2 0.00 -0.13 0.04 -0.04 2.34 2.21 3hshE1 GLU 29 HG3 -0.00 0.08 -0.29 -0.04 2.34 2.10 3hshE1 GLN 30 H -0.06 -0.02 -0.21 -0.55 8.47 7.63 3hshE1 GLN 30 HA -0.00 0.17 0.52 -0.75 4.36 4.29 3hshE1 GLN 30 HB2 -0.02 -0.08 0.03 -0.04 2.15 2.05 3hshE1 GLN 30 HB3 0.01 0.07 0.05 -0.04 2.02 2.11 3hshE1 GLN 30 HG2 0.02 0.03 0.01 -0.04 2.40 2.41 3hshE1 GLN 30 HG3 0.01 0.10 -0.01 -0.04 2.39 2.44 3hshE1 GLN 30 HE21 -0.01 -0.17 0.06 -0.04 6.97 6.81 3hshE1 GLN 30 HE22 0.00 0.13 -0.00 -0.04 7.69 7.78 3hshE1 GLU 31 H -0.13 0.23 -0.41 -0.55 8.60 7.74 3hshE1 GLU 31 HA -0.06 -0.00 0.28 -0.75 4.29 3.76 3hshE1 GLU 31 HB2 0.05 0.12 0.08 -0.04 2.09 2.31 3hshE1 GLU 31 HB3 0.16 -0.06 0.20 -0.04 1.99 2.24 3hshE1 GLU 31 HG2 0.16 -0.00 0.06 -0.04 2.34 2.51 3hshE1 GLU 31 HG3 0.05 0.11 -0.19 -0.04 2.34 2.27 3hshE1 GLU 32 H -0.22 0.10 -0.09 -0.55 8.60 7.85 3hshE1 GLU 32 HA -0.04 0.27 0.97 -0.75 4.29 4.73 3hshE1 GLU 32 HB2 0.04 -0.15 -0.05 -0.04 2.09 1.90 3hshE1 GLU 32 HB3 -0.28 0.01 -0.09 -0.04 1.99 1.59 3hshE1 GLU 32 HG2 -0.09 0.05 0.03 -0.04 2.34 2.28 3hshE1 GLU 32 HG3 -0.02 0.22 -0.23 -0.04 2.34 2.27 3hshE1 LEU 33 H -0.20 0.28 0.23 -0.55 8.37 8.13 3hshE1 LEU 33 HA 0.21 0.37 1.15 -0.75 4.35 5.32 3hshE1 LEU 33 HB2 0.22 -0.00 -0.10 -0.04 1.64 1.72 3hshE1 LEU 33 HB3 0.03 0.00 0.10 -0.04 1.64 1.73 3hshE1 LEU 33 HG 0.11 0.04 -0.16 -0.04 1.64 1.58 3hshE1 LEU 33 HD13 0.21 0.03 -0.10 -0.04 0.93 1.03 3hshE1 LEU 33 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.82 3hshE1 TYR 34 H 0.33 0.71 0.43 -0.55 8.29 9.21 3hshE1 TYR 34 HA 0.12 0.14 1.08 -0.75 4.56 5.15 3hshE1 TYR 34 HB2 0.09 -0.04 -0.15 -0.04 3.06 2.92 3hshE1 TYR 34 HB3 0.28 0.03 -0.22 -0.04 2.98 3.03 3hshE1 TYR 34 HD2 0.17 0.09 -0.32 -0.04 7.15 7.06 3hshE1 TYR 34 HE2 0.07 -0.02 -0.20 -0.04 6.85 6.66 3hshE1 VAL 35 H 0.25 0.70 0.30 -0.55 8.24 8.95 3hshE1 VAL 35 HA 0.19 0.25 1.02 -0.75 4.13 4.84 3hshE1 VAL 35 HB 0.11 -0.01 -0.05 -0.04 2.12 2.12 3hshE1 VAL 35 HG13 0.10 0.00 0.01 -0.04 0.97 1.04 3hshE1 VAL 35 HG23 0.10 0.04 -0.18 -0.04 0.95 0.87 3hshE1 ARG 36 H 0.20 0.85 0.23 -0.55 8.46 9.19 3hshE1 ARG 36 HA 0.19 0.04 0.64 -0.75 4.34 4.45 3hshE1 ARG 36 HB2 0.14 -0.04 0.05 -0.04 1.90 2.01 3hshE1 ARG 36 HB3 0.22 -0.07 0.22 -0.04 1.80 2.12 3hshE1 ARG 36 HG2 0.09 0.17 -0.50 -0.04 1.67 1.39 3hshE1 ARG 36 HG3 0.11 -0.07 -0.32 -0.04 1.67 1.35 3hshE1 ARG 36 HD2 0.10 0.23 0.08 -0.04 3.22 3.59 3hshE1 ARG 36 HD3 -0.02 -0.15 -0.04 -0.04 3.22 2.96 3hshE1 VAL 37 H 0.14 0.49 0.31 -0.55 8.24 8.64 3hshE1 VAL 37 HA 0.08 0.11 0.90 -0.75 4.13 4.47 3hshE1 VAL 37 HB 0.05 -0.09 0.10 -0.04 2.12 2.13 3hshE1 VAL 37 HG13 0.08 0.06 -0.20 -0.04 0.97 0.87 3hshE1 VAL 37 HG23 0.04 0.03 -0.41 -0.04 0.95 0.57 3hshE1 GLN 38 H 0.04 0.11 0.10 -0.55 8.47 8.17 3hshE1 GLN 38 HA 0.04 0.04 0.46 -0.75 4.36 4.15 3hshE1 GLN 38 HB2 0.03 0.01 0.12 -0.04 2.15 2.27 3hshE1 GLN 38 HB3 0.02 -0.01 0.15 -0.04 2.02 2.14 3hshE1 GLN 38 HG2 0.01 0.04 -0.33 -0.04 2.40 2.09 3hshE1 GLN 38 HG3 0.02 -0.00 0.01 -0.04 2.39 2.38 3hshE1 GLN 38 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 3hshE1 GLN 38 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 3hshE1 ASN 39 H 0.02 0.15 0.23 -0.55 8.53 8.38 3hshE1 ASN 39 HA -0.00 0.02 0.35 -0.75 4.76 4.38 3hshE1 ASN 39 HB2 0.01 -0.07 -0.15 -0.04 2.88 2.62 3hshE1 ASN 39 HB3 -0.01 0.13 0.05 -0.04 2.79 2.93 3hshE1 ASN 39 HD21 -0.00 -0.02 0.05 -0.04 7.03 7.01 3hshE1 ASN 39 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 3hshE1 GLY 40 H 0.03 0.49 -0.28 -0.55 8.43 8.12 3hshE1 GLY 40 HA2 0.03 0.01 0.26 -0.51 4.01 3.80 3hshE1 GLY 40 HA3 -0.08 0.07 0.41 -0.51 4.01 3.91 3hshE1 PHE 41 H -0.40 0.30 0.15 -0.55 8.34 7.84 3hshE1 PHE 41 HA 0.02 0.06 0.68 -0.75 4.62 4.63 3hshE1 PHE 41 HB2 0.03 0.01 -0.18 -0.04 3.15 2.98 3hshE1 PHE 41 HB3 -0.04 0.10 -0.10 -0.04 3.06 2.98 3hshE1 PHE 41 HD2 -0.16 -0.00 -0.36 -0.04 7.28 6.72 3hshE1 PHE 41 HE2 -0.39 0.00 -0.11 -0.04 7.38 6.84 3hshE1 PHE 41 HZ -0.23 -0.02 -0.08 -0.04 7.32 6.95 3hshE1 ARG 42 H 0.20 0.62 0.27 -0.55 8.46 9.00 3hshE1 ARG 42 HA 0.04 0.15 0.99 -0.75 4.34 4.77 3hshE1 ARG 42 HB2 0.08 -0.02 0.08 -0.04 1.90 2.00 3hshE1 ARG 42 HB3 0.04 0.07 0.04 -0.04 1.80 1.91 3hshE1 ARG 42 HG2 0.00 0.04 -0.12 -0.04 1.67 1.55 3hshE1 ARG 42 HG3 0.05 -0.05 -0.14 -0.04 1.67 1.49 3hshE1 ARG 42 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.13 3hshE1 ARG 42 HD3 0.04 0.01 -0.03 -0.04 3.22 3.19 3hshE1 LYS 43 H 0.12 0.13 0.15 -0.55 8.42 8.27 3hshE1 LYS 43 HA -0.07 0.09 0.66 -0.75 4.32 4.24 3hshE1 LYS 43 HB2 0.13 -0.04 0.07 -0.04 1.87 1.99 3hshE1 LYS 43 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 3hshE1 LYS 43 HG2 -0.14 0.16 -0.23 -0.04 1.46 1.20 3hshE1 LYS 43 HG3 -0.53 0.00 0.06 -0.04 1.46 0.95 3hshE1 LYS 43 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 3hshE1 LYS 43 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 3hshE1 LYS 43 HE2 -0.06 0.03 -0.01 -0.04 2.99 2.91 3hshE1 LYS 43 HE3 -0.10 -0.00 0.02 -0.04 2.99 2.88 3hshE1 VAL 44 H -0.13 0.79 0.45 -0.55 8.24 8.79 3hshE1 VAL 44 HA -0.00 0.07 0.75 -0.75 4.13 4.19 3hshE1 VAL 44 HB -0.02 -0.01 0.03 -0.04 2.12 2.08 3hshE1 VAL 44 HG13 0.01 0.02 -0.14 -0.04 0.97 0.82 3hshE1 VAL 44 HG23 0.04 -0.01 -0.14 -0.04 0.95 0.79 3hshE1 GLN 45 H -0.01 0.12 0.14 -0.55 8.47 8.17 3hshE1 GLN 45 HA -0.02 0.06 0.62 -0.75 4.36 4.26 3hshE1 GLN 45 HB2 -0.00 -0.03 0.16 -0.04 2.15 2.23 3hshE1 GLN 45 HB3 -0.01 0.05 0.03 -0.04 2.02 2.05 3hshE1 GLN 45 HG2 -0.01 0.02 -0.01 -0.04 2.40 2.36 3hshE1 GLN 45 HG3 -0.00 0.00 0.08 -0.04 2.39 2.42 3hshE1 GLN 45 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 3hshE1 GLN 45 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 3hshE1 LEU 46 H -0.02 0.17 0.25 -0.55 8.37 8.23 3hshE1 LEU 46 HA 0.00 0.15 0.90 -0.75 4.35 4.65 3hshE1 LEU 46 HB2 0.01 0.03 0.08 -0.04 1.64 1.72 3hshE1 LEU 46 HB3 0.02 0.01 0.14 -0.04 1.64 1.76 3hshE1 LEU 46 HG -0.01 0.12 -0.18 -0.04 1.64 1.52 3hshE1 LEU 46 HD13 0.05 -0.01 0.05 -0.04 0.93 0.97 3hshE1 LEU 46 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 3hshE1 GLU 47 H 0.01 0.11 0.12 -0.55 8.60 8.29 3hshE1 GLU 47 HA 0.00 0.17 0.84 -0.75 4.29 4.54 3hshE1 GLU 47 HB2 0.00 0.04 0.07 -0.04 2.09 2.16 3hshE1 GLU 47 HB3 0.00 -0.09 0.17 -0.04 1.99 2.04 3hshE1 GLU 47 HG2 0.00 0.02 -0.03 -0.04 2.34 2.29 3hshE1 GLU 47 HG3 0.00 -0.03 -0.17 -0.04 2.34 2.10 3hshE1 ALA 48 H 0.01 0.07 0.12 -0.55 8.40 8.05 3hshE1 ALA 48 HA 0.01 0.06 0.37 -0.75 4.34 4.02 3hshE1 ALA 48 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 3hshE1 ARG 49 H 0.02 0.07 0.16 -0.55 8.46 8.15 3hshE1 ARG 49 HA 0.02 0.05 0.38 -0.75 4.34 4.03 3hshE1 ARG 49 HB2 0.03 0.03 0.13 -0.04 1.90 2.04 3hshE1 ARG 49 HB3 0.02 -0.05 0.12 -0.04 1.80 1.85 3hshE1 ARG 49 HG2 0.02 0.07 -0.44 -0.04 1.67 1.28 3hshE1 ARG 49 HG3 0.03 0.01 -0.00 -0.04 1.67 1.66 3hshE1 ARG 49 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.13 3hshE1 ARG 49 HD3 0.04 0.01 -0.01 -0.04 3.22 3.21 3hshE1 THR 50 H 0.01 0.12 0.20 -0.55 8.28 8.06 3hshE1 THR 50 HA 0.01 0.14 0.80 -0.75 4.39 4.58 3hshE1 THR 50 HB 0.00 -0.05 0.12 -0.04 4.32 4.36 3hshE1 THR 50 HG23 0.00 0.05 -0.04 -0.04 1.22 1.19 3hshE1 PRO 51 HA 0.01 0.03 0.41 -0.51 4.44 4.38 3hshE1 PRO 51 HB2 0.00 0.04 -0.09 -0.04 2.28 2.20 3hshE1 PRO 51 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 3hshE1 PRO 51 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 3hshE1 PRO 51 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 3hshE1 PRO 51 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 3hshE1 PRO 51 HD3 0.01 0.24 0.29 -0.04 3.65 4.15 3hshE1 LEU 52 H 0.01 0.07 0.15 -0.55 8.37 8.04 3hshE1 LEU 52 HA 0.00 0.15 0.61 -0.75 4.35 4.35 3hshE1 LEU 52 HB2 0.00 -0.05 0.13 -0.04 1.64 1.68 3hshE1 LEU 52 HB3 0.00 0.09 -0.01 -0.04 1.64 1.68 3hshE1 LEU 52 HG 0.00 -0.03 0.04 -0.04 1.64 1.62 3hshE1 LEU 52 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 3hshE1 LEU 52 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 3hshE1 PRO 53 HA 0.00 0.10 0.20 -0.51 4.44 4.23 3hshE1 PRO 53 HB2 -0.00 0.01 0.05 -0.04 2.28 2.29 3hshE1 PRO 53 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 3hshE1 PRO 53 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 3hshE1 PRO 53 HG3 -0.00 0.06 0.06 -0.04 2.03 2.10 3hshE1 PRO 53 HD2 -0.00 0.06 0.17 -0.04 3.68 3.87 3hshE1 PRO 53 HD3 -0.00 0.27 0.21 -0.04 3.65 4.08