============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 22 1.000 39.449 9.339 0.610 -99.200 -91.000 TRP 28 1.040 44.705 2.054 -5.370 -99.200 -91.000 TRP6 28 1.020 43.360 2.800 -3.580 -99.200 -91.000 TYR 38 0.840 39.982 -8.007 2.437 -99.200 -91.000 TYR 49 0.840 42.861 13.622 1.416 -99.200 -91.000 HIS 52 0.900 49.975 12.029 11.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jy7A17 GLY 1 HA2 -0.01 -0.05 0.15 -0.51 4.01 3.59 2jy7A17 GLY 1 HA3 -0.01 -0.02 0.17 -0.51 4.01 3.64 2jy7A17 SER 2 H -0.02 0.08 0.07 -0.55 8.46 8.04 2jy7A17 SER 2 HA -0.02 0.20 0.60 -0.75 4.49 4.51 2jy7A17 SER 2 HB2 -0.04 -0.09 0.13 -0.04 3.95 3.92 2jy7A17 SER 2 HB3 -0.03 0.00 0.03 -0.04 3.93 3.89 2jy7A17 PRO 3 HA -0.01 0.14 0.55 -0.51 4.44 4.61 2jy7A17 PRO 3 HB2 -0.01 0.02 -0.12 -0.04 2.28 2.14 2jy7A17 PRO 3 HB3 -0.01 0.03 0.00 -0.04 2.02 2.01 2jy7A17 PRO 3 HG2 -0.01 0.04 -0.01 -0.04 2.03 2.01 2jy7A17 PRO 3 HG3 -0.01 0.09 0.05 -0.04 2.03 2.12 2jy7A17 PRO 3 HD2 -0.01 0.06 0.10 -0.04 3.68 3.78 2jy7A17 PRO 3 HD3 -0.01 0.35 0.36 -0.04 3.65 4.31 2jy7A17 PRO 4 HA 0.00 -0.04 0.31 -0.51 4.44 4.20 2jy7A17 PRO 4 HB2 0.00 0.04 0.24 -0.04 2.28 2.52 2jy7A17 PRO 4 HB3 0.02 -0.00 0.13 -0.04 2.02 2.12 2jy7A17 PRO 4 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 2jy7A17 PRO 4 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 2jy7A17 PRO 4 HD2 -0.00 0.13 0.12 -0.04 3.68 3.89 2jy7A17 PRO 4 HD3 -0.00 0.17 0.20 -0.04 3.65 3.98 2jy7A17 GLU 5 H -0.01 0.41 0.35 -0.55 8.60 8.79 2jy7A17 GLU 5 HA -0.00 -0.11 0.34 -0.75 4.29 3.76 2jy7A17 GLU 5 HB2 -0.01 0.21 0.43 -0.04 2.09 2.69 2jy7A17 GLU 5 HB3 -0.01 -0.02 -0.31 -0.04 1.99 1.62 2jy7A17 GLU 5 HG2 -0.01 -0.02 -0.19 -0.04 2.34 2.08 2jy7A17 GLU 5 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 2jy7A17 ALA 6 H -0.01 -0.06 0.13 -0.55 8.40 7.92 2jy7A17 ALA 6 HA -0.01 -0.03 0.20 -0.75 4.34 3.75 2jy7A17 ALA 6 HB3 -0.01 0.05 0.19 -0.04 1.41 1.59 2jy7A17 ASP 7 H -0.03 -0.15 0.13 -0.55 8.40 7.80 2jy7A17 ASP 7 HA -0.04 0.35 0.69 -0.75 4.63 4.88 2jy7A17 ASP 7 HB2 -0.08 -0.13 0.09 -0.04 2.71 2.55 2jy7A17 ASP 7 HB3 -0.13 -0.08 0.00 -0.04 2.70 2.45 2jy7A17 PRO 8 HA -0.03 0.14 0.32 -0.51 4.44 4.37 2jy7A17 PRO 8 HB2 -0.07 -0.09 0.12 -0.04 2.28 2.21 2jy7A17 PRO 8 HB3 -0.03 0.11 0.09 -0.04 2.02 2.15 2jy7A17 PRO 8 HG2 -0.06 0.06 0.11 -0.04 2.03 2.10 2jy7A17 PRO 8 HG3 -0.03 0.12 0.12 -0.04 2.03 2.19 2jy7A17 PRO 8 HD2 -0.06 0.09 0.23 -0.04 3.68 3.90 2jy7A17 PRO 8 HD3 -0.04 0.25 0.20 -0.04 3.65 4.02 2jy7A17 ARG 9 H -0.12 0.14 -0.20 -0.55 8.46 7.72 2jy7A17 ARG 9 HA -0.02 0.16 0.48 -0.75 4.34 4.21 2jy7A17 ARG 9 HB2 -0.33 -0.13 0.11 -0.04 1.90 1.51 2jy7A17 ARG 9 HB3 -0.00 0.08 0.03 -0.04 1.80 1.87 2jy7A17 ARG 9 HG2 -0.12 0.13 0.01 -0.04 1.67 1.64 2jy7A17 ARG 9 HG3 -0.06 0.04 0.05 -0.04 1.67 1.66 2jy7A17 ARG 9 HD2 -0.15 0.04 0.03 -0.04 3.22 3.10 2jy7A17 ARG 9 HD3 -0.32 -0.14 0.03 -0.04 3.22 2.76 2jy7A17 LEU 10 H -0.09 0.13 -0.03 -0.55 8.37 7.84 2jy7A17 LEU 10 HA 0.04 -0.08 0.41 -0.75 4.35 3.97 2jy7A17 LEU 10 HB2 -0.02 -0.23 0.19 -0.04 1.64 1.55 2jy7A17 LEU 10 HB3 0.02 0.05 0.14 -0.04 1.64 1.80 2jy7A17 LEU 10 HG -0.07 0.02 0.10 -0.04 1.64 1.65 2jy7A17 LEU 10 HD13 0.05 0.04 0.01 -0.04 0.93 0.99 2jy7A17 LEU 10 HD23 0.05 0.01 -0.00 -0.04 0.89 0.90 2jy7A17 ILE 11 H -0.02 0.91 -0.50 -0.55 8.25 8.10 2jy7A17 ILE 11 HA 0.01 -0.00 0.56 -0.75 4.18 3.99 2jy7A17 ILE 11 HB -0.01 -0.02 -0.29 -0.04 1.89 1.53 2jy7A17 ILE 11 HG12 0.00 -0.03 0.11 -0.04 1.49 1.53 2jy7A17 ILE 11 HG13 -0.00 -0.02 -0.01 -0.04 1.21 1.13 2jy7A17 ILE 11 HG23 -0.01 0.07 -0.21 -0.04 0.93 0.74 2jy7A17 ILE 11 HD13 -0.00 0.02 -0.03 -0.04 0.88 0.82 2jy7A17 GLU 12 H 0.01 0.20 -0.48 -0.55 8.60 7.79 2jy7A17 GLU 12 HA 0.02 0.11 0.75 -0.75 4.29 4.43 2jy7A17 GLU 12 HB2 0.01 0.30 0.26 -0.04 2.09 2.62 2jy7A17 GLU 12 HB3 0.03 -0.12 0.28 -0.04 1.99 2.14 2jy7A17 GLU 12 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 2jy7A17 GLU 12 HG3 0.02 -0.03 0.02 -0.04 2.34 2.31 2jy7A17 SER 13 H 0.05 0.84 0.26 -0.55 8.46 9.06 2jy7A17 SER 13 HA 0.07 0.10 0.51 -0.75 4.49 4.41 2jy7A17 SER 13 HB2 0.12 -0.08 -0.21 -0.04 3.95 3.73 2jy7A17 SER 13 HB3 0.10 -0.08 -0.32 -0.04 3.93 3.59 2jy7A17 LEU 14 H 0.06 0.05 -0.03 -0.55 8.37 7.90 2jy7A17 LEU 14 HA 0.05 0.04 0.38 -0.75 4.35 4.07 2jy7A17 LEU 14 HB2 0.05 -0.23 0.24 -0.04 1.64 1.66 2jy7A17 LEU 14 HB3 0.02 0.14 0.19 -0.04 1.64 1.95 2jy7A17 LEU 14 HG 0.00 -0.03 -0.06 -0.04 1.64 1.51 2jy7A17 LEU 14 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 2jy7A17 LEU 14 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 2jy7A17 SER 15 H 0.03 1.14 0.21 -0.55 8.46 9.28 2jy7A17 SER 15 HA 0.02 -0.01 0.33 -0.75 4.49 4.08 2jy7A17 SER 15 HB2 0.02 0.15 0.06 -0.04 3.95 4.14 2jy7A17 SER 15 HB3 0.02 0.05 0.00 -0.04 3.93 3.96 2jy7A17 GLN 16 H 0.05 0.31 -0.36 -0.55 8.47 7.91 2jy7A17 GLN 16 HA 0.06 -0.02 0.26 -0.75 4.36 3.90 2jy7A17 GLN 16 HB2 0.07 -0.07 0.06 -0.04 2.15 2.17 2jy7A17 GLN 16 HB3 0.05 0.32 0.15 -0.04 2.02 2.51 2jy7A17 GLN 16 HG2 0.08 -0.08 0.04 -0.04 2.40 2.39 2jy7A17 GLN 16 HG3 0.09 0.10 -0.12 -0.04 2.39 2.43 2jy7A17 GLN 16 HE21 0.20 0.00 -0.11 -0.04 6.97 7.02 2jy7A17 GLN 16 HE22 0.10 -0.00 -0.06 -0.04 7.69 7.69 2jy7A17 MET 17 H 0.10 0.24 -0.97 -0.55 8.47 7.29 2jy7A17 MET 17 HA 0.31 -0.03 0.38 -0.75 4.52 4.42 2jy7A17 MET 17 HB2 0.12 0.26 0.18 -0.04 2.15 2.67 2jy7A17 MET 17 HB3 0.09 0.03 0.07 -0.04 2.03 2.18 2jy7A17 MET 17 HG2 0.30 -0.02 -0.15 -0.04 2.63 2.72 2jy7A17 MET 17 HG3 0.18 -0.08 -0.07 -0.04 2.56 2.55 2jy7A17 MET 17 HE3 -0.03 0.02 -0.43 -0.04 2.10 1.63 2jy7A17 LEU 18 H 0.07 0.66 0.12 -0.55 8.37 8.67 2jy7A17 LEU 18 HA 0.04 0.17 0.57 -0.75 4.35 4.38 2jy7A17 LEU 18 HB2 0.02 0.10 0.23 -0.04 1.64 1.96 2jy7A17 LEU 18 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.57 2jy7A17 LEU 18 HG 0.01 -0.03 0.01 -0.04 1.64 1.58 2jy7A17 LEU 18 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.77 2jy7A17 LEU 18 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 2jy7A17 SER 19 H 0.03 0.34 -0.03 -0.55 8.46 8.26 2jy7A17 SER 19 HA -0.00 0.09 0.54 -0.75 4.49 4.36 2jy7A17 SER 19 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 2jy7A17 SER 19 HB3 0.00 -0.03 0.07 -0.04 3.93 3.93 2jy7A17 MET 20 H 0.04 0.23 -0.77 -0.55 8.47 7.43 2jy7A17 MET 20 HA -0.05 0.12 0.75 -0.75 4.52 4.59 2jy7A17 MET 20 HB2 0.10 0.03 0.10 -0.04 2.15 2.34 2jy7A17 MET 20 HB3 0.25 0.01 0.11 -0.04 2.03 2.36 2jy7A17 MET 20 HG2 0.43 -0.07 0.02 -0.04 2.63 2.97 2jy7A17 MET 20 HG3 -0.09 0.00 0.17 -0.04 2.56 2.60 2jy7A17 MET 20 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2jy7A17 GLY 21 H -0.09 0.17 -0.53 -0.55 8.43 7.43 2jy7A17 GLY 21 HA2 -0.12 -0.01 0.27 -0.51 4.01 3.64 2jy7A17 GLY 21 HA3 -0.29 0.03 0.41 -0.51 4.01 3.66 2jy7A17 PHE 22 H 0.02 0.37 0.03 -0.55 8.34 8.20 2jy7A17 PHE 22 HA 0.08 0.10 0.78 -0.75 4.62 4.83 2jy7A17 PHE 22 HB2 0.09 0.21 0.07 -0.04 3.15 3.48 2jy7A17 PHE 22 HB3 0.16 -0.15 -0.02 -0.04 3.06 3.01 2jy7A17 PHE 22 HD2 0.10 -0.03 -0.05 -0.04 7.28 7.26 2jy7A17 PHE 22 HE2 0.10 -0.04 -0.07 -0.04 7.38 7.34 2jy7A17 PHE 22 HZ 0.45 -0.04 -0.04 -0.04 7.32 7.65 2jy7A17 SER 23 H 0.27 0.25 0.15 -0.55 8.46 8.58 2jy7A17 SER 23 HA -0.00 0.18 0.69 -0.75 4.49 4.61 2jy7A17 SER 23 HB2 0.02 0.03 -0.12 -0.04 3.95 3.85 2jy7A17 SER 23 HB3 -0.03 -0.07 0.11 -0.04 3.93 3.90 2jy7A17 ASP 24 H -0.20 0.21 0.13 -0.55 8.40 8.00 2jy7A17 ASP 24 HA -1.31 0.10 0.83 -0.75 4.63 3.49 2jy7A17 ASP 24 HB2 -0.60 -0.32 0.16 -0.04 2.71 1.92 2jy7A17 ASP 24 HB3 -0.66 -0.04 0.12 -0.04 2.70 2.07 2jy7A17 GLU 25 H -0.05 0.26 0.16 -0.55 8.60 8.42 2jy7A17 GLU 25 HA 0.06 0.22 0.74 -0.75 4.29 4.56 2jy7A17 GLU 25 HB2 0.30 0.10 0.11 -0.04 2.09 2.56 2jy7A17 GLU 25 HB3 0.61 0.05 0.23 -0.04 1.99 2.84 2jy7A17 GLU 25 HG2 0.15 -0.03 0.18 -0.04 2.34 2.60 2jy7A17 GLU 25 HG3 0.11 0.00 0.08 -0.04 2.34 2.49 2jy7A17 GLY 26 H -0.17 0.02 -0.48 -0.55 8.43 7.26 2jy7A17 GLY 26 HA2 0.04 0.12 0.26 -0.51 4.01 3.92 2jy7A17 GLY 26 HA3 0.18 0.22 0.65 -0.51 4.01 4.55 2jy7A17 GLY 27 H -0.40 -0.15 0.01 -0.55 8.43 7.34 2jy7A17 GLY 27 HA2 -0.23 -0.00 0.30 -0.51 4.01 3.57 2jy7A17 GLY 27 HA3 -0.08 0.30 0.68 -0.51 4.01 4.39 2jy7A17 TRP 28 H -0.81 -0.02 -0.02 -0.55 7.97 6.58 2jy7A17 TRP 28 HA -0.02 0.22 0.74 -0.75 4.62 4.81 2jy7A17 TRP 28 HB2 -0.03 0.02 -0.02 -0.04 3.23 3.16 2jy7A17 TRP 28 HB3 -0.02 0.17 -0.07 -0.04 3.23 3.27 2jy7A17 TRP 28 HD1 -0.01 0.15 -0.26 -0.04 7.22 7.05 2jy7A17 TRP 28 HE1 -0.01 0.18 -0.01 -0.04 10.20 10.32 2jy7A17 TRP 28 HE3 -0.03 -0.05 -0.62 -0.04 7.59 6.85 2jy7A17 TRP 28 HZ2 -0.01 0.23 0.07 -0.04 7.44 7.68 2jy7A17 TRP 28 HZ3 -0.04 -0.00 -0.06 -0.04 7.13 6.98 2jy7A17 TRP 28 HH2 -0.06 0.06 -0.06 -0.04 7.19 7.10 2jy7A17 LEU 29 H -1.33 0.01 0.04 -0.55 8.37 6.54 2jy7A17 LEU 29 HA 0.32 0.14 0.26 -0.75 4.35 4.32 2jy7A17 LEU 29 HB2 -0.66 0.15 -0.04 -0.04 1.64 1.05 2jy7A17 LEU 29 HB3 -0.62 -0.12 0.08 -0.04 1.64 0.94 2jy7A17 LEU 29 HG -0.09 -0.02 -0.26 -0.04 1.64 1.23 2jy7A17 LEU 29 HD13 0.06 0.02 -0.23 -0.04 0.93 0.74 2jy7A17 LEU 29 HD23 -0.13 0.03 -0.10 -0.04 0.89 0.65 2jy7A17 THR 30 H -0.13 0.09 -0.24 -0.55 8.28 7.44 2jy7A17 THR 30 HA 0.06 0.06 0.39 -0.75 4.39 4.16 2jy7A17 THR 30 HB 0.01 -0.01 0.03 -0.04 4.32 4.31 2jy7A17 THR 30 HG23 -0.06 0.02 -0.08 -0.04 1.22 1.06 2jy7A17 ARG 31 H 0.03 -0.06 -0.89 -0.55 8.46 6.99 2jy7A17 ARG 31 HA -0.00 0.16 0.78 -0.75 4.34 4.52 2jy7A17 ARG 31 HB2 0.07 0.15 0.40 -0.04 1.90 2.47 2jy7A17 ARG 31 HB3 0.06 -0.01 0.05 -0.04 1.80 1.86 2jy7A17 ARG 31 HG2 0.02 0.10 0.06 -0.04 1.67 1.82 2jy7A17 ARG 31 HG3 0.02 -0.03 0.02 -0.04 1.67 1.64 2jy7A17 ARG 31 HD2 0.00 -0.27 -0.50 -0.04 3.22 2.41 2jy7A17 ARG 31 HD3 -0.00 0.03 -0.05 -0.04 3.22 3.16 2jy7A17 LEU 32 H 0.20 0.23 0.27 -0.55 8.37 8.52 2jy7A17 LEU 32 HA 0.03 0.05 0.30 -0.75 4.35 3.97 2jy7A17 LEU 32 HB2 0.01 0.04 -0.02 -0.04 1.64 1.64 2jy7A17 LEU 32 HB3 0.17 -0.06 0.06 -0.04 1.64 1.78 2jy7A17 LEU 32 HG 0.53 0.12 -0.38 -0.04 1.64 1.87 2jy7A17 LEU 32 HD13 0.07 -0.01 -0.47 -0.04 0.93 0.48 2jy7A17 LEU 32 HD23 -0.27 -0.01 -0.17 -0.04 0.89 0.39 2jy7A17 LEU 33 H 0.07 0.36 -0.63 -0.55 8.37 7.63 2jy7A17 LEU 33 HA -0.01 0.03 0.28 -0.75 4.35 3.90 2jy7A17 LEU 33 HB2 0.02 0.37 0.07 -0.04 1.64 2.05 2jy7A17 LEU 33 HB3 -0.17 -0.07 -0.08 -0.04 1.64 1.27 2jy7A17 LEU 33 HG 0.10 -0.25 -0.16 -0.04 1.64 1.29 2jy7A17 LEU 33 HD13 0.16 0.12 -0.09 -0.04 0.93 1.08 2jy7A17 LEU 33 HD23 0.20 -0.01 -0.26 -0.04 0.89 0.77 2jy7A17 GLN 34 H -0.29 0.36 -0.24 -0.55 8.47 7.75 2jy7A17 GLN 34 HA -0.82 -0.02 0.36 -0.75 4.36 3.13 2jy7A17 GLN 34 HB2 -0.18 0.34 0.24 -0.04 2.15 2.50 2jy7A17 GLN 34 HB3 -0.14 0.01 0.01 -0.04 2.02 1.86 2jy7A17 GLN 34 HG2 -0.07 0.01 0.06 -0.04 2.40 2.36 2jy7A17 GLN 34 HG3 -0.33 -0.06 0.09 -0.04 2.39 2.05 2jy7A17 GLN 34 HE21 0.09 0.01 0.09 -0.04 6.97 7.12 2jy7A17 GLN 34 HE22 0.04 -0.03 0.06 -0.04 7.69 7.72 2jy7A17 THR 35 H -0.10 0.31 -0.28 -0.55 8.28 7.67 2jy7A17 THR 35 HA -0.05 0.08 0.50 -0.75 4.39 4.16 2jy7A17 THR 35 HB -0.03 0.07 0.02 -0.04 4.32 4.33 2jy7A17 THR 35 HG23 -0.02 -0.01 0.09 -0.04 1.22 1.24 2jy7A17 LYS 36 H -0.10 0.36 -0.88 -0.55 8.42 7.24 2jy7A17 LYS 36 HA -0.03 0.15 0.83 -0.75 4.32 4.52 2jy7A17 LYS 36 HB2 -0.03 0.30 0.03 -0.04 1.87 2.13 2jy7A17 LYS 36 HB3 -0.01 -0.22 0.14 -0.04 1.79 1.66 2jy7A17 LYS 36 HG2 -0.03 -0.17 -0.02 -0.04 1.46 1.20 2jy7A17 LYS 36 HG3 -0.03 0.06 0.06 -0.04 1.46 1.51 2jy7A17 LYS 36 HD2 -0.04 0.08 -0.24 -0.04 1.69 1.45 2jy7A17 LYS 36 HD3 -0.04 -0.04 -0.17 -0.04 1.68 1.39 2jy7A17 LYS 36 HE2 -0.07 -0.08 -0.05 -0.04 2.99 2.75 2jy7A17 LYS 36 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.89 2jy7A17 ASN 37 H -0.06 0.33 -0.16 -0.55 8.53 8.09 2jy7A17 ASN 37 HA 0.04 0.04 0.32 -0.75 4.76 4.40 2jy7A17 ASN 37 HB2 0.03 0.00 -0.04 -0.04 2.88 2.83 2jy7A17 ASN 37 HB3 0.03 0.12 -0.22 -0.04 2.79 2.69 2jy7A17 ASN 37 HD21 0.08 -0.04 0.02 -0.04 7.03 7.05 2jy7A17 ASN 37 HD22 0.08 0.01 0.03 -0.04 7.74 7.83 2jy7A17 TYR 38 H -0.24 0.50 -0.55 -0.55 8.29 7.44 2jy7A17 TYR 38 HA 0.04 -0.13 0.11 -0.75 4.56 3.82 2jy7A17 TYR 38 HB2 0.02 0.18 -0.17 -0.04 3.06 3.05 2jy7A17 TYR 38 HB3 0.02 -0.16 0.06 -0.04 2.98 2.86 2jy7A17 TYR 38 HD2 0.02 0.00 -0.15 -0.04 7.15 6.98 2jy7A17 TYR 38 HE2 0.01 0.05 0.00 -0.04 6.85 6.88 2jy7A17 ASP 39 H 0.05 0.13 -0.16 -0.55 8.40 7.87 2jy7A17 ASP 39 HA 0.07 0.19 1.01 -0.75 4.63 5.15 2jy7A17 ASP 39 HB2 0.03 -0.21 0.07 -0.04 2.71 2.56 2jy7A17 ASP 39 HB3 0.04 0.29 -0.09 -0.04 2.70 2.90 2jy7A17 ILE 40 H 0.05 0.27 0.15 -0.55 8.25 8.17 2jy7A17 ILE 40 HA 0.07 0.13 0.56 -0.75 4.18 4.18 2jy7A17 ILE 40 HB 0.04 0.04 -0.01 -0.04 1.89 1.92 2jy7A17 ILE 40 HG12 0.04 -0.14 0.11 -0.04 1.49 1.45 2jy7A17 ILE 40 HG13 0.05 0.11 -0.01 -0.04 1.21 1.31 2jy7A17 ILE 40 HG23 0.09 -0.01 0.05 -0.04 0.93 1.01 2jy7A17 ILE 40 HD13 0.06 0.03 -0.02 -0.04 0.88 0.90 2jy7A17 GLY 41 H 0.02 0.08 -0.06 -0.55 8.43 7.91 2jy7A17 GLY 41 HA2 -0.02 0.12 0.32 -0.51 4.01 3.93 2jy7A17 GLY 41 HA3 -0.01 0.10 0.28 -0.51 4.01 3.87 2jy7A17 ALA 42 H -0.02 0.13 -0.32 -0.55 8.40 7.65 2jy7A17 ALA 42 HA -0.08 0.12 0.40 -0.75 4.34 4.03 2jy7A17 ALA 42 HB3 -0.06 0.03 -0.02 -0.04 1.41 1.31 2jy7A17 ALA 43 H -0.03 0.02 -0.82 -0.55 8.40 7.02 2jy7A17 ALA 43 HA -0.09 -0.02 0.36 -0.75 4.34 3.84 2jy7A17 ALA 43 HB3 0.11 0.05 0.16 -0.04 1.41 1.69 2jy7A17 LEU 44 H -0.15 0.65 0.06 -0.55 8.37 8.38 2jy7A17 LEU 44 HA -0.66 -0.02 0.29 -0.75 4.35 3.21 2jy7A17 LEU 44 HB2 -0.11 0.12 0.11 -0.04 1.64 1.72 2jy7A17 LEU 44 HB3 -0.06 0.04 0.00 -0.04 1.64 1.58 2jy7A17 LEU 44 HG -0.31 0.03 0.03 -0.04 1.64 1.34 2jy7A17 LEU 44 HD13 -0.16 0.02 -0.01 -0.04 0.93 0.74 2jy7A17 LEU 44 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.89 2jy7A17 ASP 45 H -0.17 0.04 -1.39 -0.55 8.40 6.33 2jy7A17 ASP 45 HA -0.08 0.34 0.51 -0.75 4.63 4.65 2jy7A17 ASP 45 HB2 -0.10 -0.04 0.10 -0.04 2.71 2.63 2jy7A17 ASP 45 HB3 -0.18 0.18 0.13 -0.04 2.70 2.79 2jy7A17 THR 46 H -0.41 0.53 0.18 -0.55 8.28 8.04 2jy7A17 THR 46 HA -0.38 0.14 0.70 -0.75 4.39 4.09 2jy7A17 THR 46 HB -1.12 -0.06 0.09 -0.04 4.32 3.19 2jy7A17 THR 46 HG23 -0.46 -0.02 -0.04 -0.04 1.22 0.65 2jy7A17 ILE 47 H -0.33 0.60 -0.08 -0.55 8.25 7.89 2jy7A17 ILE 47 HA 0.44 0.03 0.61 -0.75 4.18 4.51 2jy7A17 ILE 47 HB -0.14 0.10 -0.07 -0.04 1.89 1.74 2jy7A17 ILE 47 HG12 0.10 -0.04 -0.16 -0.04 1.49 1.34 2jy7A17 ILE 47 HG13 -0.43 -0.01 -0.68 -0.04 1.21 0.04 2jy7A17 ILE 47 HG23 0.51 -0.02 0.13 -0.04 0.93 1.51 2jy7A17 ILE 47 HD13 -0.20 -0.02 -0.17 -0.04 0.88 0.45 2jy7A17 GLN 48 H -0.14 0.13 -0.11 -0.55 8.47 7.81 2jy7A17 GLN 48 HA -0.12 0.06 0.26 -0.75 4.36 3.80 2jy7A17 GLN 48 HB2 0.14 -0.03 -0.30 -0.04 2.15 1.91 2jy7A17 GLN 48 HB3 -0.43 -0.02 0.22 -0.04 2.02 1.75 2jy7A17 GLN 48 HG2 -0.08 -0.09 0.12 -0.04 2.40 2.31 2jy7A17 GLN 48 HG3 -0.01 0.14 0.38 -0.04 2.39 2.86 2jy7A17 GLN 48 HE21 0.05 -0.06 -0.01 -0.04 6.97 6.91 2jy7A17 GLN 48 HE22 0.01 -0.05 0.04 -0.04 7.69 7.65 2jy7A17 TYR 49 H -0.08 0.14 -0.07 -0.55 8.29 7.73 2jy7A17 TYR 49 HA 0.02 0.04 0.54 -0.75 4.56 4.40 2jy7A17 TYR 49 HB2 -0.03 0.13 0.14 -0.04 3.06 3.25 2jy7A17 TYR 49 HB3 0.01 -0.12 0.09 -0.04 2.98 2.91 2jy7A17 TYR 49 HD2 0.24 -0.10 0.02 -0.04 7.15 7.26 2jy7A17 TYR 49 HE2 0.16 -0.02 0.02 -0.04 6.85 6.98 2jy7A17 SER 50 H 0.03 0.16 0.01 -0.55 8.46 8.11 2jy7A17 SER 50 HA -0.01 0.13 0.99 -0.75 4.49 4.84 2jy7A17 SER 50 HB2 -0.07 0.34 0.17 -0.04 3.95 4.35 2jy7A17 SER 50 HB3 -0.03 -0.05 0.24 -0.04 3.93 4.05 2jy7A17 LYS 51 H 0.06 0.22 -0.41 -0.55 8.42 7.73 2jy7A17 LYS 51 HA 0.05 0.08 0.46 -0.75 4.32 4.16 2jy7A17 LYS 51 HB2 0.05 -0.03 -0.38 -0.04 1.87 1.48 2jy7A17 LYS 51 HB3 0.07 0.03 0.15 -0.04 1.79 2.00 2jy7A17 LYS 51 HG2 0.04 -0.03 0.03 -0.04 1.46 1.46 2jy7A17 LYS 51 HG3 0.04 -0.00 0.03 -0.04 1.46 1.49 2jy7A17 LYS 51 HD2 0.02 -0.06 0.10 -0.04 1.69 1.71 2jy7A17 LYS 51 HD3 0.02 0.35 0.25 -0.04 1.68 2.26 2jy7A17 LYS 51 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 2jy7A17 LYS 51 HE3 0.01 -0.04 0.02 -0.04 2.99 2.95 2jy7A17 HIS 52 H 0.09 0.12 -0.05 -0.55 8.41 8.02 2jy7A17 HIS 52 HA -0.01 0.05 0.16 -0.75 4.63 4.08 2jy7A17 HIS 52 HB2 -0.01 -0.01 -0.01 -0.04 3.26 3.20 2jy7A17 HIS 52 HB3 -0.00 0.07 -0.19 -0.04 3.20 3.04 2jy7A17 HIS 52 HD2 -0.01 0.03 0.02 -0.04 6.97 6.97 2jy7A17 HIS 52 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69