============================================================================= 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 3 0.900 -23.950 -19.522 14.801 -99.200 -91.000 HIS 4 0.900 -17.807 -21.668 12.708 -99.200 -91.000 HIS 5 0.900 -13.004 -13.140 10.730 -99.200 -91.000 HIS 6 0.900 -20.469 -14.704 10.043 -99.200 -91.000 HIS 7 0.900 -14.198 -11.112 5.964 -99.200 -91.000 HIS 8 0.900 -22.360 -5.372 7.243 -99.200 -91.000 TYR 12 0.840 -14.764 -3.152 2.978 -99.200 -91.000 PHE 22 1.000 -4.292 -5.135 -8.432 -99.200 -91.000 TYR 24 0.840 2.244 -8.295 -9.695 -99.200 -91.000 HIS 33 0.900 8.655 6.735 2.142 -99.200 -91.000 PHE 41 1.000 2.290 5.741 -13.397 -99.200 -91.000 HIS 51 0.900 -3.752 7.009 -1.721 -99.200 -91.000 TYR 65 0.840 10.729 -7.519 6.745 -99.200 -91.000 TYR 75 0.840 3.756 -13.327 -0.893 -99.200 -91.000 TYR 82 0.840 4.925 -12.373 -11.802 -99.200 -91.000 PHE 88 1.000 -5.749 -0.659 -3.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsnA15 MET 1 HA -0.13 -0.07 0.23 -0.75 4.52 3.79 2jsnA15 MET 1 HB2 -0.05 -0.02 0.05 -0.04 2.15 2.08 2jsnA15 MET 1 HB3 -0.04 -0.02 0.04 -0.04 2.03 1.96 2jsnA15 MET 1 HG2 -0.12 0.02 -0.20 -0.04 2.63 2.29 2jsnA15 MET 1 HG3 -0.13 -0.01 0.02 -0.04 2.56 2.41 2jsnA15 MET 1 HE3 0.04 -0.00 -0.03 -0.04 2.10 2.07 2jsnA15 GLY 2 H -0.34 0.27 0.18 -0.55 8.43 8.00 2jsnA15 GLY 2 HA2 -0.17 0.03 0.37 -0.51 4.01 3.74 2jsnA15 GLY 2 HA3 -0.51 0.08 0.33 -0.51 4.01 3.40 2jsnA15 HIS 3 H -0.42 0.33 0.17 -0.55 8.41 7.95 2jsnA15 HIS 3 HA -0.23 0.09 0.72 -0.75 4.63 4.45 2jsnA15 HIS 3 HB2 -0.05 -0.00 0.00 -0.04 3.26 3.17 2jsnA15 HIS 3 HB3 -0.37 -0.03 0.04 -0.04 3.20 2.80 2jsnA15 HIS 3 HD2 -0.13 -0.02 0.07 -0.04 6.97 6.84 2jsnA15 HIS 3 HE1 -0.02 -0.01 -0.07 -0.04 7.75 7.60 2jsnA15 HIS 4 H -0.24 0.06 0.12 -0.55 8.41 7.80 2jsnA15 HIS 4 HA 0.06 -0.01 0.30 -0.75 4.63 4.23 2jsnA15 HIS 4 HB2 0.12 0.26 0.24 -0.04 3.26 3.84 2jsnA15 HIS 4 HB3 0.09 -0.11 0.23 -0.04 3.20 3.37 2jsnA15 HIS 4 HD2 0.04 0.00 0.06 -0.04 6.97 7.03 2jsnA15 HIS 4 HE1 0.01 0.00 -0.03 -0.04 7.75 7.68 2jsnA15 HIS 5 H 0.30 0.05 0.15 -0.55 8.41 8.36 2jsnA15 HIS 5 HA 0.10 0.07 0.58 -0.75 4.63 4.62 2jsnA15 HIS 5 HB2 0.09 -0.03 0.13 -0.04 3.26 3.40 2jsnA15 HIS 5 HB3 0.08 -0.01 0.06 -0.04 3.20 3.29 2jsnA15 HIS 5 HD2 0.05 -0.04 -0.11 -0.04 6.97 6.82 2jsnA15 HIS 5 HE1 0.12 -0.02 0.04 -0.04 7.75 7.84 2jsnA15 HIS 6 H -0.53 0.23 0.20 -0.55 8.41 7.76 2jsnA15 HIS 6 HA -0.13 0.12 0.67 -0.75 4.63 4.53 2jsnA15 HIS 6 HB2 -0.08 -0.02 -0.09 -0.04 3.26 3.04 2jsnA15 HIS 6 HB3 -0.03 0.06 0.01 -0.04 3.20 3.20 2jsnA15 HIS 6 HD2 -0.02 0.06 0.02 -0.04 6.97 6.99 2jsnA15 HIS 6 HE1 0.07 0.00 0.11 -0.04 7.75 7.89 2jsnA15 HIS 7 H 0.01 0.29 0.21 -0.55 8.41 8.38 2jsnA15 HIS 7 HA 0.01 0.14 0.67 -0.75 4.63 4.70 2jsnA15 HIS 7 HB2 -0.01 -0.01 -0.01 -0.04 3.26 3.19 2jsnA15 HIS 7 HB3 0.05 0.01 0.07 -0.04 3.20 3.28 2jsnA15 HIS 7 HD2 0.00 -0.01 -0.06 -0.04 6.97 6.85 2jsnA15 HIS 7 HE1 0.37 0.00 -0.06 -0.04 7.75 8.02 2jsnA15 HIS 8 H 0.19 0.28 0.21 -0.55 8.41 8.54 2jsnA15 HIS 8 HA 0.06 0.14 0.58 -0.75 4.63 4.64 2jsnA15 HIS 8 HB2 0.04 0.09 -0.13 -0.04 3.26 3.22 2jsnA15 HIS 8 HB3 0.02 -0.00 0.01 -0.04 3.20 3.18 2jsnA15 HIS 8 HD2 -0.03 0.08 0.05 -0.04 6.97 7.03 2jsnA15 HIS 8 HE1 0.00 0.01 0.05 -0.04 7.75 7.78 2jsnA15 LEU 9 H -1.04 0.16 0.17 -0.55 8.37 7.12 2jsnA15 LEU 9 HA 0.07 0.10 0.65 -0.75 4.35 4.41 2jsnA15 LEU 9 HB2 -0.44 0.03 0.09 -0.04 1.64 1.28 2jsnA15 LEU 9 HB3 -0.13 0.01 0.08 -0.04 1.64 1.56 2jsnA15 LEU 9 HG -0.21 -0.01 0.08 -0.04 1.64 1.46 2jsnA15 LEU 9 HD13 -0.09 0.02 0.04 -0.04 0.93 0.86 2jsnA15 LEU 9 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 2jsnA15 ASP 10 H -0.20 0.18 0.17 -0.55 8.40 8.01 2jsnA15 ASP 10 HA -0.67 0.06 0.40 -0.75 4.63 3.67 2jsnA15 ASP 10 HB2 -0.15 -0.01 -0.00 -0.04 2.71 2.50 2jsnA15 ASP 10 HB3 -0.15 0.12 -0.17 -0.04 2.70 2.46 2jsnA15 SER 11 H -0.29 0.51 -0.48 -0.55 8.46 7.65 2jsnA15 SER 11 HA -0.13 0.08 0.28 -0.75 4.49 3.97 2jsnA15 SER 11 HB2 -0.01 0.02 0.00 -0.04 3.95 3.92 2jsnA15 SER 11 HB3 0.02 0.04 0.06 -0.04 3.93 4.00 2jsnA15 TYR 12 H -0.83 0.03 -0.36 -0.55 8.29 6.58 2jsnA15 TYR 12 HA -0.03 0.08 0.52 -0.75 4.56 4.38 2jsnA15 TYR 12 HB2 -0.06 0.08 -0.03 -0.04 3.06 3.00 2jsnA15 TYR 12 HB3 -0.08 -0.02 0.01 -0.04 2.98 2.85 2jsnA15 TYR 12 HD2 -0.07 0.19 -0.13 -0.04 7.15 7.10 2jsnA15 TYR 12 HE2 -0.06 0.16 0.11 -0.04 6.85 7.01 2jsnA15 ALA 13 H -0.62 0.18 -0.30 -0.55 8.40 7.12 2jsnA15 ALA 13 HA 0.10 0.17 0.01 -0.75 4.34 3.87 2jsnA15 ALA 13 HB3 -0.12 -0.01 0.10 -0.04 1.41 1.34 2jsnA15 PRO 14 HA 0.00 0.01 0.36 -0.51 4.44 4.30 2jsnA15 PRO 14 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.24 2jsnA15 PRO 14 HB3 -0.01 -0.02 0.05 -0.04 2.02 2.01 2jsnA15 PRO 14 HG2 -0.04 0.05 0.01 -0.04 2.03 2.01 2jsnA15 PRO 14 HG3 -0.04 -0.02 0.01 -0.04 2.03 1.94 2jsnA15 PRO 14 HD2 -0.08 0.23 -0.45 -0.04 3.68 3.33 2jsnA15 PRO 14 HD3 -0.12 0.15 0.03 -0.04 3.65 3.67 2jsnA15 ARG 15 H 0.02 0.40 -0.27 -0.55 8.46 8.06 2jsnA15 ARG 15 HA 0.03 0.14 0.76 -0.75 4.34 4.51 2jsnA15 ARG 15 HB2 0.03 -0.06 0.02 -0.04 1.90 1.85 2jsnA15 ARG 15 HB3 0.04 0.03 0.10 -0.04 1.80 1.93 2jsnA15 ARG 15 HG2 0.04 -0.03 -0.19 -0.04 1.67 1.44 2jsnA15 ARG 15 HG3 0.03 0.02 0.03 -0.04 1.67 1.72 2jsnA15 ARG 15 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 2jsnA15 ARG 15 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.14 2jsnA15 ALA 16 H 0.07 0.61 0.02 -0.55 8.40 8.55 2jsnA15 ALA 16 HA 0.06 0.08 0.69 -0.75 4.34 4.41 2jsnA15 ALA 16 HB3 -0.02 -0.01 -0.19 -0.04 1.41 1.15 2jsnA15 GLU 17 H 0.05 0.26 0.32 -0.55 8.60 8.69 2jsnA15 GLU 17 HA 0.10 0.05 0.32 -0.75 4.29 4.01 2jsnA15 GLU 17 HB2 0.06 -0.04 0.10 -0.04 2.09 2.17 2jsnA15 GLU 17 HB3 0.08 0.03 0.14 -0.04 1.99 2.20 2jsnA15 GLU 17 HG2 0.14 0.07 0.14 -0.04 2.34 2.65 2jsnA15 GLU 17 HG3 0.06 -0.02 -0.08 -0.04 2.34 2.26 2jsnA15 ALA 18 H -0.22 0.28 -0.07 -0.55 8.40 7.84 2jsnA15 ALA 18 HA -0.20 0.09 0.62 -0.75 4.34 4.10 2jsnA15 ALA 18 HB3 -0.12 0.02 -0.12 -0.04 1.41 1.15 2jsnA15 GLU 19 H -0.23 0.32 0.19 -0.55 8.60 8.33 2jsnA15 GLU 19 HA -0.26 0.29 0.85 -0.75 4.29 4.42 2jsnA15 GLU 19 HB2 -0.19 0.01 -0.12 -0.04 2.09 1.75 2jsnA15 GLU 19 HB3 -0.18 -0.02 0.02 -0.04 1.99 1.77 2jsnA15 GLU 19 HG2 -0.04 0.01 -0.28 -0.04 2.34 1.98 2jsnA15 GLU 19 HG3 -0.04 0.01 -0.36 -0.04 2.34 1.91 2jsnA15 LYS 20 H 0.06 0.64 0.34 -0.55 8.42 8.90 2jsnA15 LYS 20 HA -0.12 0.11 0.85 -0.75 4.32 4.41 2jsnA15 LYS 20 HB2 0.04 -0.01 -0.01 -0.04 1.87 1.86 2jsnA15 LYS 20 HB3 -0.43 0.10 0.06 -0.04 1.79 1.48 2jsnA15 LYS 20 HG2 -0.07 0.06 -0.02 -0.04 1.46 1.38 2jsnA15 LYS 20 HG3 0.00 -0.11 -0.47 -0.04 1.46 0.85 2jsnA15 LYS 20 HD2 0.09 -0.01 -0.08 -0.04 1.69 1.66 2jsnA15 LYS 20 HD3 0.26 -0.00 -0.09 -0.04 1.68 1.81 2jsnA15 LYS 20 HE2 -0.24 0.06 -0.00 -0.04 2.99 2.77 2jsnA15 LYS 20 HE3 -0.09 -0.01 0.01 -0.04 2.99 2.86 2jsnA15 THR 21 H -0.21 0.12 0.21 -0.55 8.28 7.85 2jsnA15 THR 21 HA -0.01 0.20 0.92 -0.75 4.39 4.75 2jsnA15 THR 21 HB -0.14 -0.02 0.10 -0.04 4.32 4.21 2jsnA15 THR 21 HG23 -0.03 0.02 0.02 -0.04 1.22 1.19 2jsnA15 PHE 22 H 0.08 0.79 0.45 -0.55 8.34 9.11 2jsnA15 PHE 22 HA -0.12 0.08 0.68 -0.75 4.62 4.51 2jsnA15 PHE 22 HB2 -0.21 -0.01 -0.09 -0.04 3.15 2.80 2jsnA15 PHE 22 HB3 -0.33 0.07 0.09 -0.04 3.06 2.85 2jsnA15 PHE 22 HD2 -0.02 -0.01 -0.11 -0.04 7.28 7.10 2jsnA15 PHE 22 HE2 0.12 -0.02 -0.05 -0.04 7.38 7.39 2jsnA15 PHE 22 HZ 0.17 -0.02 -0.10 -0.04 7.32 7.34 2jsnA15 SER 23 H -0.14 0.31 0.23 -0.55 8.46 8.31 2jsnA15 SER 23 HA -0.30 0.37 0.46 -0.75 4.49 4.27 2jsnA15 SER 23 HB2 -0.07 -0.02 -0.05 -0.04 3.95 3.77 2jsnA15 SER 23 HB3 -0.04 0.02 0.06 -0.04 3.93 3.94 2jsnA15 TYR 24 H -0.23 0.22 0.12 -0.55 8.29 7.85 2jsnA15 TYR 24 HA -0.19 0.10 0.52 -0.75 4.56 4.24 2jsnA15 TYR 24 HB2 -1.96 0.03 -0.02 -0.04 3.06 1.07 2jsnA15 TYR 24 HB3 -0.58 -0.05 0.03 -0.04 2.98 2.35 2jsnA15 TYR 24 HD2 -0.41 -0.01 -0.04 -0.04 7.15 6.65 2jsnA15 TYR 24 HE2 -0.10 0.02 -0.10 -0.04 6.85 6.63 2jsnA15 PRO 25 HA 0.04 0.08 0.37 -0.51 4.44 4.42 2jsnA15 PRO 25 HB2 0.03 0.01 -0.03 -0.04 2.28 2.25 2jsnA15 PRO 25 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 2jsnA15 PRO 25 HG2 0.06 0.01 0.08 -0.04 2.03 2.15 2jsnA15 PRO 25 HG3 0.09 0.03 0.08 -0.04 2.03 2.20 2jsnA15 PRO 25 HD2 0.07 0.06 0.30 -0.04 3.68 4.07 2jsnA15 PRO 25 HD3 0.18 0.14 0.24 -0.04 3.65 4.16 2jsnA15 LEU 26 H 0.08 0.35 0.22 -0.55 8.37 8.46 2jsnA15 LEU 26 HA 0.04 0.09 0.65 -0.75 4.35 4.38 2jsnA15 LEU 26 HB2 0.05 0.19 -0.07 -0.04 1.64 1.76 2jsnA15 LEU 26 HB3 0.11 0.02 0.02 -0.04 1.64 1.75 2jsnA15 LEU 26 HG 0.11 0.03 0.10 -0.04 1.64 1.85 2jsnA15 LEU 26 HD13 0.13 -0.09 0.11 -0.04 0.93 1.04 2jsnA15 LEU 26 HD23 0.02 0.03 0.09 -0.04 0.89 0.99 2jsnA15 ASP 27 H 0.06 0.14 0.14 -0.55 8.40 8.19 2jsnA15 ASP 27 HA 0.02 0.09 0.43 -0.75 4.63 4.42 2jsnA15 ASP 27 HB2 0.06 0.01 0.09 -0.04 2.71 2.83 2jsnA15 ASP 27 HB3 0.09 -0.01 0.09 -0.04 2.70 2.83 2jsnA15 LEU 28 H 0.07 -0.02 -0.16 -0.55 8.37 7.72 2jsnA15 LEU 28 HA 0.06 0.13 0.55 -0.75 4.35 4.33 2jsnA15 LEU 28 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.63 2jsnA15 LEU 28 HB3 -0.05 -0.01 0.01 -0.04 1.64 1.55 2jsnA15 LEU 28 HG -0.13 -0.01 -0.35 -0.04 1.64 1.12 2jsnA15 LEU 28 HD13 -0.16 0.04 0.02 -0.04 0.93 0.79 2jsnA15 LEU 28 HD23 -0.64 -0.00 -0.12 -0.04 0.89 0.09 2jsnA15 LEU 29 H 0.05 0.65 0.42 -0.55 8.37 8.94 2jsnA15 LEU 29 HA -0.02 0.15 0.78 -0.75 4.35 4.50 2jsnA15 LEU 29 HB2 0.00 0.15 -0.14 -0.04 1.64 1.62 2jsnA15 LEU 29 HB3 0.07 -0.12 0.09 -0.04 1.64 1.64 2jsnA15 LEU 29 HG -0.00 0.01 -0.13 -0.04 1.64 1.47 2jsnA15 LEU 29 HD13 -0.04 -0.01 0.09 -0.04 0.93 0.93 2jsnA15 LEU 29 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.76 2jsnA15 LEU 30 H -0.04 0.29 0.21 -0.55 8.37 8.29 2jsnA15 LEU 30 HA -0.02 0.11 0.99 -0.75 4.35 4.68 2jsnA15 LEU 30 HB2 -0.04 -0.00 -0.04 -0.04 1.64 1.51 2jsnA15 LEU 30 HB3 -0.02 0.00 -0.13 -0.04 1.64 1.45 2jsnA15 LEU 30 HG -0.02 0.05 -0.36 -0.04 1.64 1.26 2jsnA15 LEU 30 HD13 -0.08 0.03 -0.35 -0.04 0.93 0.49 2jsnA15 LEU 30 HD23 -0.01 0.00 -0.19 -0.04 0.89 0.65 2jsnA15 LYS 31 H -0.00 0.72 0.34 -0.55 8.42 8.92 2jsnA15 LYS 31 HA -0.00 0.11 0.68 -0.75 4.32 4.35 2jsnA15 LYS 31 HB2 0.01 0.01 0.13 -0.04 1.87 1.97 2jsnA15 LYS 31 HB3 0.00 0.00 -0.15 -0.04 1.79 1.61 2jsnA15 LYS 31 HG2 0.05 0.10 -0.39 -0.04 1.46 1.17 2jsnA15 LYS 31 HG3 0.02 0.01 -0.08 -0.04 1.46 1.36 2jsnA15 LYS 31 HD2 -0.01 -0.04 -0.18 -0.04 1.69 1.42 2jsnA15 LYS 31 HD3 -0.00 -0.00 -0.07 -0.04 1.68 1.57 2jsnA15 LYS 31 HE2 -0.08 0.03 -0.17 -0.04 2.99 2.73 2jsnA15 LYS 31 HE3 -0.08 -0.02 -0.17 -0.04 2.99 2.68 2jsnA15 LEU 32 H 0.01 0.14 0.17 -0.55 8.37 8.15 2jsnA15 LEU 32 HA -0.00 0.24 0.82 -0.75 4.35 4.66 2jsnA15 LEU 32 HB2 -0.02 -0.07 0.14 -0.04 1.64 1.65 2jsnA15 LEU 32 HB3 -0.02 -0.01 0.14 -0.04 1.64 1.71 2jsnA15 LEU 32 HG -0.08 0.10 0.00 -0.04 1.64 1.62 2jsnA15 LEU 32 HD13 -0.08 -0.02 0.01 -0.04 0.93 0.80 2jsnA15 LEU 32 HD23 -0.07 -0.00 -0.11 -0.04 0.89 0.66 2jsnA15 HIS 33 H 0.05 0.75 0.21 -0.55 8.41 8.87 2jsnA15 HIS 33 HA -0.02 0.04 0.59 -0.75 4.63 4.48 2jsnA15 HIS 33 HB2 -0.02 0.07 -0.25 -0.04 3.26 3.03 2jsnA15 HIS 33 HB3 -0.02 0.02 -0.11 -0.04 3.20 3.05 2jsnA15 HIS 33 HD2 -0.01 0.03 0.03 -0.04 6.97 6.97 2jsnA15 HIS 33 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 2jsnA15 ASP 34 H -0.51 0.17 0.10 -0.55 8.40 7.62 2jsnA15 ASP 34 HA -0.19 0.04 0.35 -0.75 4.63 4.07 2jsnA15 ASP 34 HB2 -0.28 0.00 0.03 -0.04 2.71 2.42 2jsnA15 ASP 34 HB3 0.01 0.11 -0.04 -0.04 2.70 2.73 2jsnA15 GLU 35 H -0.10 0.04 -0.18 -0.55 8.60 7.81 2jsnA15 GLU 35 HA -0.10 -0.01 0.25 -0.75 4.29 3.67 2jsnA15 GLU 35 HB2 -0.04 0.15 -0.05 -0.04 2.09 2.10 2jsnA15 GLU 35 HB3 -0.06 -0.01 0.18 -0.04 1.99 2.05 2jsnA15 GLU 35 HG2 -0.06 -0.07 -0.18 -0.04 2.34 1.99 2jsnA15 GLU 35 HG3 -0.03 0.04 -0.04 -0.04 2.34 2.27 2jsnA15 ARG 36 H -0.04 0.41 -0.68 -0.55 8.46 7.60 2jsnA15 ARG 36 HA -0.05 0.02 0.47 -0.75 4.34 4.03 2jsnA15 ARG 36 HB2 0.02 0.12 0.02 -0.04 1.90 2.02 2jsnA15 ARG 36 HB3 0.01 -0.01 0.15 -0.04 1.80 1.91 2jsnA15 ARG 36 HG2 -0.01 -0.06 0.06 -0.04 1.67 1.62 2jsnA15 ARG 36 HG3 -0.02 0.03 -0.31 -0.04 1.67 1.33 2jsnA15 ARG 36 HD2 0.02 0.02 0.06 -0.04 3.22 3.28 2jsnA15 ARG 36 HD3 0.01 -0.07 0.06 -0.04 3.22 3.18 2jsnA15 VAL 37 H 0.01 0.35 0.15 -0.55 8.24 8.20 2jsnA15 VAL 37 HA 0.01 0.19 0.96 -0.75 4.13 4.53 2jsnA15 VAL 37 HB 0.00 0.04 0.01 -0.04 2.12 2.14 2jsnA15 VAL 37 HG13 0.00 -0.02 -0.25 -0.04 0.97 0.67 2jsnA15 VAL 37 HG23 -0.03 -0.03 -0.25 -0.04 0.95 0.59 2jsnA15 LEU 38 H 0.02 0.67 0.34 -0.55 8.37 8.85 2jsnA15 LEU 38 HA 0.02 0.24 0.98 -0.75 4.35 4.83 2jsnA15 LEU 38 HB2 -0.03 -0.06 -0.07 -0.04 1.64 1.44 2jsnA15 LEU 38 HB3 -0.03 0.05 -0.04 -0.04 1.64 1.57 2jsnA15 LEU 38 HG 0.05 -0.09 -0.30 -0.04 1.64 1.26 2jsnA15 LEU 38 HD13 -0.12 0.01 -0.08 -0.04 0.93 0.70 2jsnA15 LEU 38 HD23 0.02 0.08 -0.25 -0.04 0.89 0.69 2jsnA15 VAL 39 H -0.00 0.78 0.23 -0.55 8.24 8.71 2jsnA15 VAL 39 HA -0.04 0.08 0.63 -0.75 4.13 4.05 2jsnA15 VAL 39 HB -0.02 0.06 0.09 -0.04 2.12 2.21 2jsnA15 VAL 39 HG13 -0.10 -0.01 -0.42 -0.04 0.97 0.40 2jsnA15 VAL 39 HG23 -0.14 0.03 -0.14 -0.04 0.95 0.65 2jsnA15 ALA 40 H 0.00 0.62 0.48 -0.55 8.40 8.95 2jsnA15 ALA 40 HA 0.01 0.08 0.67 -0.75 4.34 4.35 2jsnA15 ALA 40 HB3 0.03 -0.01 -0.16 -0.04 1.41 1.23 2jsnA15 PHE 41 H 0.08 0.52 0.22 -0.55 8.34 8.61 2jsnA15 PHE 41 HA -0.03 -0.00 0.54 -0.75 4.62 4.37 2jsnA15 PHE 41 HB2 -0.03 0.08 -0.20 -0.04 3.15 2.96 2jsnA15 PHE 41 HB3 -0.03 0.09 0.05 -0.04 3.06 3.13 2jsnA15 PHE 41 HD2 -0.02 0.10 -0.08 -0.04 7.28 7.23 2jsnA15 PHE 41 HE2 -0.01 0.02 0.00 -0.04 7.38 7.35 2jsnA15 PHE 41 HZ -0.01 0.01 0.01 -0.04 7.32 7.30 2jsnA15 GLY 42 H -0.53 -0.06 0.14 -0.55 8.43 7.43 2jsnA15 GLY 42 HA2 0.01 0.11 0.20 -0.51 4.01 3.82 2jsnA15 GLY 42 HA3 -0.10 0.10 0.44 -0.51 4.01 3.93 2jsnA15 GLN 43 H -0.53 -0.06 0.16 -0.55 8.47 7.49 2jsnA15 GLN 43 HA -0.18 0.10 0.53 -0.75 4.36 4.06 2jsnA15 GLN 43 HB2 -0.26 0.04 0.13 -0.04 2.15 2.01 2jsnA15 GLN 43 HB3 -0.16 0.07 -0.06 -0.04 2.02 1.83 2jsnA15 GLN 43 HG2 -0.23 0.09 0.07 -0.04 2.40 2.29 2jsnA15 GLN 43 HG3 -0.25 -0.26 0.18 -0.04 2.39 2.02 2jsnA15 GLN 43 HE21 -0.40 0.06 0.05 -0.04 6.97 6.64 2jsnA15 GLN 43 HE22 -1.71 0.06 0.08 -0.04 7.69 6.07 2jsnA15 ARG 44 H -0.09 0.57 0.24 -0.55 8.46 8.62 2jsnA15 ARG 44 HA -0.03 0.02 0.63 -0.75 4.34 4.20 2jsnA15 ARG 44 HB2 -0.02 0.09 -0.37 -0.04 1.90 1.56 2jsnA15 ARG 44 HB3 -0.02 0.01 0.07 -0.04 1.80 1.82 2jsnA15 ARG 44 HG2 0.03 -0.01 -0.04 -0.04 1.67 1.61 2jsnA15 ARG 44 HG3 0.01 -0.02 -0.04 -0.04 1.67 1.58 2jsnA15 ARG 44 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 2jsnA15 ARG 44 HD3 0.00 -0.06 0.08 -0.04 3.22 3.20 2jsnA15 ASP 45 H -0.02 0.15 0.06 -0.55 8.40 8.04 2jsnA15 ASP 45 HA -0.01 0.01 0.35 -0.75 4.63 4.22 2jsnA15 ASP 45 HB2 -0.00 -0.04 -0.00 -0.04 2.71 2.63 2jsnA15 ASP 45 HB3 -0.00 0.19 0.16 -0.04 2.70 3.01 2jsnA15 GLY 46 H -0.05 0.49 -0.82 -0.55 8.43 7.50 2jsnA15 GLY 46 HA2 -0.04 0.04 0.28 -0.51 4.01 3.79 2jsnA15 GLY 46 HA3 -0.04 0.11 0.32 -0.51 4.01 3.89 2jsnA15 ILE 47 H -0.04 0.15 0.11 -0.55 8.25 7.92 2jsnA15 ILE 47 HA -0.11 -0.04 0.63 -0.75 4.18 3.90 2jsnA15 ILE 47 HB -0.06 -0.05 0.10 -0.04 1.89 1.85 2jsnA15 ILE 47 HG12 -0.01 0.03 0.02 -0.04 1.49 1.49 2jsnA15 ILE 47 HG13 -0.00 -0.02 0.08 -0.04 1.21 1.22 2jsnA15 ILE 47 HG23 -0.05 0.01 0.04 -0.04 0.93 0.88 2jsnA15 ILE 47 HD13 0.06 0.03 -0.20 -0.04 0.88 0.72 2jsnA15 ARG 48 H -0.13 -0.08 0.14 -0.55 8.46 7.84 2jsnA15 ARG 48 HA -0.26 0.24 0.67 -0.75 4.34 4.23 2jsnA15 ARG 48 HB2 -0.20 -0.07 -0.30 -0.04 1.90 1.30 2jsnA15 ARG 48 HB3 -0.27 -0.02 -0.04 -0.04 1.80 1.44 2jsnA15 ARG 48 HG2 -0.29 0.09 -0.20 -0.04 1.67 1.23 2jsnA15 ARG 48 HG3 -0.17 0.00 -0.42 -0.04 1.67 1.03 2jsnA15 ARG 48 HD2 -0.21 0.21 0.00 -0.04 3.22 3.19 2jsnA15 ARG 48 HD3 -0.36 -0.07 -0.07 -0.04 3.22 2.67 2jsnA15 VAL 49 H -0.07 -0.11 0.06 -0.55 8.24 7.57 2jsnA15 VAL 49 HA -0.03 0.12 0.19 -0.75 4.13 3.66 2jsnA15 VAL 49 HB -0.04 -0.03 0.07 -0.04 2.12 2.08 2jsnA15 VAL 49 HG13 -0.03 0.05 -0.01 -0.04 0.97 0.94 2jsnA15 VAL 49 HG23 -0.13 -0.04 -0.01 -0.04 0.95 0.73 2jsnA15 GLY 50 H -0.02 0.64 0.29 -0.55 8.43 8.79 2jsnA15 GLY 50 HA2 -0.09 -0.02 0.34 -0.51 4.01 3.73 2jsnA15 GLY 50 HA3 -0.09 0.06 0.40 -0.51 4.01 3.87 2jsnA15 HIS 51 H 0.14 0.35 -0.28 -0.55 8.41 8.08 2jsnA15 HIS 51 HA 0.01 0.12 0.75 -0.75 4.63 4.76 2jsnA15 HIS 51 HB2 -0.05 0.03 0.05 -0.04 3.26 3.25 2jsnA15 HIS 51 HB3 0.05 0.05 0.01 -0.04 3.20 3.26 2jsnA15 HIS 51 HD2 0.06 -0.07 -0.37 -0.04 6.97 6.55 2jsnA15 HIS 51 HE1 -0.02 -0.03 -0.13 -0.04 7.75 7.52 2jsnA15 ALA 52 H 0.14 0.74 0.34 -0.55 8.40 9.08 2jsnA15 ALA 52 HA 0.05 0.14 0.88 -0.75 4.34 4.66 2jsnA15 ALA 52 HB3 0.05 0.04 0.03 -0.04 1.41 1.49 2jsnA15 VAL 53 H 0.06 0.47 0.27 -0.55 8.24 8.50 2jsnA15 VAL 53 HA 0.19 0.08 0.88 -0.75 4.13 4.53 2jsnA15 VAL 53 HB 0.10 -0.04 -0.02 -0.04 2.12 2.11 2jsnA15 VAL 53 HG13 0.04 0.01 -0.06 -0.04 0.97 0.92 2jsnA15 VAL 53 HG23 0.10 0.00 -0.08 -0.04 0.95 0.93 2jsnA15 LEU 54 H 0.09 0.63 0.51 -0.55 8.37 9.05 2jsnA15 LEU 54 HA 0.04 0.17 0.88 -0.75 4.35 4.68 2jsnA15 LEU 54 HB2 0.04 -0.02 -0.08 -0.04 1.64 1.55 2jsnA15 LEU 54 HB3 0.03 -0.01 0.01 -0.04 1.64 1.63 2jsnA15 LEU 54 HG 0.08 0.02 -0.45 -0.04 1.64 1.25 2jsnA15 LEU 54 HD13 0.06 0.02 -0.18 -0.04 0.93 0.79 2jsnA15 LEU 54 HD23 0.04 0.01 -0.08 -0.04 0.89 0.83 2jsnA15 ALA 55 H 0.04 0.48 0.39 -0.55 8.40 8.77 2jsnA15 ALA 55 HA 0.02 0.20 0.66 -0.75 4.34 4.47 2jsnA15 ALA 55 HB3 0.01 -0.01 -0.28 -0.04 1.41 1.08 2jsnA15 ILE 56 H 0.02 0.75 0.25 -0.55 8.25 8.72 2jsnA15 ILE 56 HA 0.10 0.23 0.94 -0.75 4.18 4.70 2jsnA15 ILE 56 HB -0.00 -0.03 0.06 -0.04 1.89 1.88 2jsnA15 ILE 56 HG12 0.11 0.04 0.02 -0.04 1.49 1.62 2jsnA15 ILE 56 HG13 0.06 -0.07 -0.50 -0.04 1.21 0.65 2jsnA15 ILE 56 HG23 0.24 0.02 -0.06 -0.04 0.93 1.09 2jsnA15 ILE 56 HD13 0.07 0.00 -0.12 -0.04 0.88 0.80 2jsnA15 ASN 57 H 0.12 0.74 0.32 -0.55 8.53 9.16 2jsnA15 ASN 57 HA 0.09 0.01 0.36 -0.75 4.76 4.47 2jsnA15 ASN 57 HB2 0.15 0.04 -0.06 -0.04 2.88 2.97 2jsnA15 ASN 57 HB3 0.12 0.04 0.21 -0.04 2.79 3.12 2jsnA15 ASN 57 HD21 0.41 -0.04 -0.01 -0.04 7.03 7.35 2jsnA15 ASN 57 HD22 0.23 0.19 0.04 -0.04 7.74 8.15 2jsnA15 GLY 58 H 0.05 0.02 -0.55 -0.55 8.43 7.41 2jsnA15 GLY 58 HA2 0.04 -0.02 0.12 -0.51 4.01 3.63 2jsnA15 GLY 58 HA3 0.05 0.12 0.38 -0.51 4.01 4.05 2jsnA15 MET 59 H 0.03 0.50 -0.26 -0.55 8.47 8.19 2jsnA15 MET 59 HA 0.01 0.13 0.83 -0.75 4.52 4.74 2jsnA15 MET 59 HB2 -0.02 0.03 0.12 -0.04 2.15 2.24 2jsnA15 MET 59 HB3 -0.01 -0.01 0.02 -0.04 2.03 1.98 2jsnA15 MET 59 HG2 0.02 0.14 -0.25 -0.04 2.63 2.50 2jsnA15 MET 59 HG3 0.00 -0.08 -0.03 -0.04 2.56 2.40 2jsnA15 MET 59 HE3 0.02 0.00 -0.03 -0.04 2.10 2.05 2jsnA15 ASP 60 H 0.01 0.15 0.11 -0.55 8.40 8.13 2jsnA15 ASP 60 HA 0.01 0.19 0.69 -0.75 4.63 4.78 2jsnA15 ASP 60 HB2 0.01 -0.03 0.11 -0.04 2.71 2.77 2jsnA15 ASP 60 HB3 0.01 -0.06 0.13 -0.04 2.70 2.73 2jsnA15 VAL 61 H 0.01 0.53 0.27 -0.55 8.24 8.50 2jsnA15 VAL 61 HA -0.01 -0.10 0.47 -0.75 4.13 3.74 2jsnA15 VAL 61 HB -0.01 0.22 -0.10 -0.04 2.12 2.20 2jsnA15 VAL 61 HG13 -0.01 -0.07 -0.17 -0.04 0.97 0.69 2jsnA15 VAL 61 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 2jsnA15 ASN 62 H 0.02 0.39 -0.05 -0.55 8.53 8.34 2jsnA15 ASN 62 HA 0.03 0.31 0.75 -0.75 4.76 5.10 2jsnA15 ASN 62 HB2 0.05 -0.00 0.01 -0.04 2.88 2.89 2jsnA15 ASN 62 HB3 0.12 0.04 -0.02 -0.04 2.79 2.88 2jsnA15 ASN 62 HD21 0.12 0.04 0.02 -0.04 7.03 7.16 2jsnA15 ASN 62 HD22 0.11 -0.05 0.03 -0.04 7.74 7.79 2jsnA15 GLY 63 H 0.01 0.57 -0.29 -0.55 8.43 8.17 2jsnA15 GLY 63 HA2 -0.02 0.01 0.38 -0.51 4.01 3.88 2jsnA15 GLY 63 HA3 -0.04 0.10 0.54 -0.51 4.01 4.10 2jsnA15 ARG 64 H -0.20 0.39 0.37 -0.55 8.46 8.46 2jsnA15 ARG 64 HA -0.16 -0.02 0.31 -0.75 4.34 3.72 2jsnA15 ARG 64 HB2 -0.35 -0.14 0.05 -0.04 1.90 1.41 2jsnA15 ARG 64 HB3 -0.24 -0.01 -0.21 -0.04 1.80 1.29 2jsnA15 ARG 64 HG2 -0.56 0.16 0.16 -0.04 1.67 1.39 2jsnA15 ARG 64 HG3 -1.92 -0.01 -0.14 -0.04 1.67 -0.45 2jsnA15 ARG 64 HD2 -0.23 -0.09 0.03 -0.04 3.22 2.88 2jsnA15 ARG 64 HD3 -0.29 0.03 0.03 -0.04 3.22 2.95 2jsnA15 TYR 65 H -0.12 0.57 -0.42 -0.55 8.29 7.76 2jsnA15 TYR 65 HA -0.02 0.12 0.83 -0.75 4.56 4.73 2jsnA15 TYR 65 HB2 -0.02 0.12 0.02 -0.04 3.06 3.14 2jsnA15 TYR 65 HB3 -0.02 -0.03 -0.12 -0.04 2.98 2.78 2jsnA15 TYR 65 HD2 -0.00 0.04 -0.15 -0.04 7.15 6.99 2jsnA15 TYR 65 HE2 0.00 -0.04 -0.02 -0.04 6.85 6.76 2jsnA15 THR 66 H 0.05 0.54 0.08 -0.55 8.28 8.41 2jsnA15 THR 66 HA -0.08 0.16 0.61 -0.75 4.39 4.33 2jsnA15 THR 66 HB -0.28 -0.04 0.15 -0.04 4.32 4.11 2jsnA15 THR 66 HG23 -0.63 0.07 -0.07 -0.04 1.22 0.55 2jsnA15 ALA 67 H -0.08 0.18 0.09 -0.55 8.40 8.04 2jsnA15 ALA 67 HA -0.01 0.17 0.49 -0.75 4.34 4.24 2jsnA15 ALA 67 HB3 -0.02 0.04 0.06 -0.04 1.41 1.44 2jsnA15 ASP 68 H -0.06 -0.02 -0.15 -0.55 8.40 7.62 2jsnA15 ASP 68 HA -0.01 0.15 0.45 -0.75 4.63 4.48 2jsnA15 ASP 68 HB2 -0.00 0.04 0.06 -0.04 2.71 2.76 2jsnA15 ASP 68 HB3 -0.02 -0.12 0.04 -0.04 2.70 2.56 2jsnA15 GLY 69 H -0.03 -0.12 -0.29 -0.55 8.43 7.45 2jsnA15 GLY 69 HA2 -0.02 0.17 0.12 -0.51 4.01 3.76 2jsnA15 GLY 69 HA3 -0.06 0.20 0.68 -0.51 4.01 4.32 2jsnA15 LYS 70 H 0.02 -0.05 0.03 -0.55 8.42 7.86 2jsnA15 LYS 70 HA 0.09 0.13 0.54 -0.75 4.32 4.32 2jsnA15 LYS 70 HB2 0.14 -0.07 0.03 -0.04 1.87 1.92 2jsnA15 LYS 70 HB3 0.21 0.07 -0.08 -0.04 1.79 1.95 2jsnA15 LYS 70 HG2 0.25 0.06 -0.04 -0.04 1.46 1.69 2jsnA15 LYS 70 HG3 0.12 0.03 -0.02 -0.04 1.46 1.55 2jsnA15 LYS 70 HD2 0.06 0.02 -0.20 -0.04 1.69 1.53 2jsnA15 LYS 70 HD3 0.09 -0.08 -0.09 -0.04 1.68 1.56 2jsnA15 LYS 70 HE2 0.11 0.02 -0.06 -0.04 2.99 3.03 2jsnA15 LYS 70 HE3 0.07 0.02 -0.06 -0.04 2.99 2.97 2jsnA15 GLU 71 H 0.16 0.13 0.16 -0.55 8.60 8.50 2jsnA15 GLU 71 HA 0.22 0.31 0.74 -0.75 4.29 4.80 2jsnA15 GLU 71 HB2 0.23 0.09 0.15 -0.04 2.09 2.52 2jsnA15 GLU 71 HB3 0.11 -0.10 0.15 -0.04 1.99 2.11 2jsnA15 GLU 71 HG2 0.02 -0.24 -0.01 -0.04 2.34 2.06 2jsnA15 GLU 71 HG3 -0.07 0.24 0.12 -0.04 2.34 2.59 2jsnA15 VAL 72 H 0.01 0.88 0.29 -0.55 8.24 8.87 2jsnA15 VAL 72 HA 0.08 0.02 0.14 -0.75 4.13 3.62 2jsnA15 VAL 72 HB -0.01 0.05 0.03 -0.04 2.12 2.15 2jsnA15 VAL 72 HG13 0.04 -0.00 -0.20 -0.04 0.97 0.76 2jsnA15 VAL 72 HG23 -0.02 0.03 -0.36 -0.04 0.95 0.56 2jsnA15 LEU 73 H 0.02 0.14 -0.22 -0.55 8.37 7.76 2jsnA15 LEU 73 HA 0.00 0.11 0.31 -0.75 4.35 4.02 2jsnA15 LEU 73 HB2 0.01 -0.02 0.02 -0.04 1.64 1.61 2jsnA15 LEU 73 HB3 -0.01 0.07 -0.01 -0.04 1.64 1.65 2jsnA15 LEU 73 HG -0.01 -0.03 -0.04 -0.04 1.64 1.52 2jsnA15 LEU 73 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 2jsnA15 LEU 73 HD23 -0.02 0.01 -0.21 -0.04 0.89 0.63 2jsnA15 GLU 74 H 0.07 0.12 -0.30 -0.55 8.60 7.95 2jsnA15 GLU 74 HA 0.03 0.11 0.40 -0.75 4.29 4.08 2jsnA15 GLU 74 HB2 0.09 0.02 0.09 -0.04 2.09 2.25 2jsnA15 GLU 74 HB3 0.06 0.03 -0.00 -0.04 1.99 2.04 2jsnA15 GLU 74 HG2 0.03 0.04 -0.02 -0.04 2.34 2.35 2jsnA15 GLU 74 HG3 0.05 -0.08 0.02 -0.04 2.34 2.28 2jsnA15 TYR 75 H 0.20 0.53 -0.20 -0.55 8.29 8.27 2jsnA15 TYR 75 HA 0.05 0.02 0.33 -0.75 4.56 4.20 2jsnA15 TYR 75 HB2 0.06 -0.10 -0.13 -0.04 3.06 2.85 2jsnA15 TYR 75 HB3 0.05 0.08 0.02 -0.04 2.98 3.09 2jsnA15 TYR 75 HD2 0.06 -0.01 -0.12 -0.04 7.15 7.04 2jsnA15 TYR 75 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.79 2jsnA15 LEU 76 H 0.19 0.58 -0.12 -0.55 8.37 8.46 2jsnA15 LEU 76 HA 0.11 0.11 0.29 -0.75 4.35 4.12 2jsnA15 LEU 76 HB2 -0.03 0.02 0.04 -0.04 1.64 1.64 2jsnA15 LEU 76 HB3 -0.13 -0.01 -0.06 -0.04 1.64 1.40 2jsnA15 LEU 76 HG 0.23 0.04 -0.01 -0.04 1.64 1.86 2jsnA15 LEU 76 HD13 0.07 -0.03 -0.13 -0.04 0.93 0.80 2jsnA15 LEU 76 HD23 0.30 -0.00 -0.09 -0.04 0.89 1.05 2jsnA15 GLY 77 H 0.01 0.31 -0.45 -0.55 8.43 7.75 2jsnA15 GLY 77 HA2 0.03 -0.01 0.32 -0.51 4.01 3.84 2jsnA15 GLY 77 HA3 0.01 -0.01 0.27 -0.51 4.01 3.77 2jsnA15 ASN 78 H 0.01 0.38 -0.62 -0.55 8.53 7.75 2jsnA15 ASN 78 HA -0.07 0.05 0.56 -0.75 4.76 4.55 2jsnA15 ASN 78 HB2 -0.04 0.04 0.07 -0.04 2.88 2.90 2jsnA15 ASN 78 HB3 -0.12 0.18 0.15 -0.04 2.79 2.96 2jsnA15 ASN 78 HD21 -0.12 0.08 -0.08 -0.04 7.03 6.87 2jsnA15 ASN 78 HD22 -0.06 -0.02 -0.09 -0.04 7.74 7.53 2jsnA15 PRO 79 HA -1.15 0.14 0.21 -0.51 4.44 3.12 2jsnA15 PRO 79 HB2 -0.50 0.01 0.08 -0.04 2.28 1.83 2jsnA15 PRO 79 HB3 -1.39 0.08 0.09 -0.04 2.02 0.76 2jsnA15 PRO 79 HG2 -0.22 -0.02 0.09 -0.04 2.03 1.83 2jsnA15 PRO 79 HG3 -0.26 0.04 0.10 -0.04 2.03 1.87 2jsnA15 PRO 79 HD2 -0.16 0.02 0.25 -0.04 3.68 3.74 2jsnA15 PRO 79 HD3 -0.24 0.40 0.33 -0.04 3.65 4.11 2jsnA15 ALA 80 H -0.15 0.11 -0.26 -0.55 8.40 7.56 2jsnA15 ALA 80 HA -0.07 0.07 0.50 -0.75 4.34 4.09 2jsnA15 ALA 80 HB3 -0.06 -0.00 0.06 -0.04 1.41 1.37 2jsnA15 ASN 81 H -0.06 0.41 -0.48 -0.55 8.53 7.85 2jsnA15 ASN 81 HA 0.01 0.12 0.60 -0.75 4.76 4.73 2jsnA15 ASN 81 HB2 -0.08 -0.00 0.15 -0.04 2.88 2.90 2jsnA15 ASN 81 HB3 -0.08 -0.05 -0.08 -0.04 2.79 2.53 2jsnA15 ASN 81 HD21 -0.13 -0.03 -0.08 -0.04 7.03 6.76 2jsnA15 ASN 81 HD22 -0.43 0.50 0.02 -0.04 7.74 7.79 2jsnA15 TYR 82 H 0.13 0.30 -0.08 -0.55 8.29 8.09 2jsnA15 TYR 82 HA 0.20 0.13 0.44 -0.75 4.56 4.58 2jsnA15 TYR 82 HB2 0.06 0.11 0.20 -0.04 3.06 3.39 2jsnA15 TYR 82 HB3 0.08 -0.16 0.05 -0.04 2.98 2.91 2jsnA15 TYR 82 HD2 0.11 0.15 -0.12 -0.04 7.15 7.25 2jsnA15 TYR 82 HE2 0.01 0.02 -0.19 -0.04 6.85 6.66 2jsnA15 PRO 83 HA 0.01 0.19 0.82 -0.51 4.44 4.95 2jsnA15 PRO 83 HB2 0.03 -0.01 0.01 -0.04 2.28 2.27 2jsnA15 PRO 83 HB3 0.03 -0.03 0.11 -0.04 2.02 2.09 2jsnA15 PRO 83 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 2jsnA15 PRO 83 HG3 0.04 -0.00 0.05 -0.04 2.03 2.08 2jsnA15 PRO 83 HD2 0.10 0.02 -0.10 -0.04 3.68 3.66 2jsnA15 PRO 83 HD3 0.12 0.07 0.08 -0.04 3.65 3.88 2jsnA15 VAL 84 H 0.03 0.68 0.45 -0.55 8.24 8.84 2jsnA15 VAL 84 HA 0.11 0.09 0.78 -0.75 4.13 4.36 2jsnA15 VAL 84 HB 0.19 -0.15 0.03 -0.04 2.12 2.15 2jsnA15 VAL 84 HG13 0.18 0.05 -0.24 -0.04 0.97 0.91 2jsnA15 VAL 84 HG23 0.11 0.02 -0.17 -0.04 0.95 0.87 2jsnA15 SER 85 H 0.14 0.17 0.26 -0.55 8.46 8.48 2jsnA15 SER 85 HA 0.16 0.32 0.93 -0.75 4.49 5.14 2jsnA15 SER 85 HB2 0.07 -0.14 0.05 -0.04 3.95 3.89 2jsnA15 SER 85 HB3 0.05 0.03 -0.10 -0.04 3.93 3.87 2jsnA15 ILE 86 H 0.29 0.73 0.34 -0.55 8.25 9.07 2jsnA15 ILE 86 HA 0.15 0.18 1.03 -0.75 4.18 4.78 2jsnA15 ILE 86 HB 0.41 0.00 -0.00 -0.04 1.89 2.26 2jsnA15 ILE 86 HG12 0.29 -0.03 -0.31 -0.04 1.49 1.41 2jsnA15 ILE 86 HG13 -0.20 0.02 -0.15 -0.04 1.21 0.84 2jsnA15 ILE 86 HG23 0.19 0.01 -0.08 -0.04 0.93 1.01 2jsnA15 ILE 86 HD13 0.16 0.04 -0.16 -0.04 0.88 0.87 2jsnA15 ARG 87 H 0.08 0.70 0.38 -0.55 8.46 9.07 2jsnA15 ARG 87 HA -0.36 0.28 1.05 -0.75 4.34 4.56 2jsnA15 ARG 87 HB2 -0.07 -0.08 -0.15 -0.04 1.90 1.56 2jsnA15 ARG 87 HB3 -0.03 -0.11 0.14 -0.04 1.80 1.77 2jsnA15 ARG 87 HG2 -0.10 0.04 -0.17 -0.04 1.67 1.39 2jsnA15 ARG 87 HG3 -0.18 0.09 -0.14 -0.04 1.67 1.40 2jsnA15 ARG 87 HD2 -0.03 -0.03 -0.19 -0.04 3.22 2.94 2jsnA15 ARG 87 HD3 -0.05 0.05 -0.15 -0.04 3.22 3.03 2jsnA15 PHE 88 H -0.78 0.42 0.30 -0.55 8.34 7.72 2jsnA15 PHE 88 HA 0.05 0.17 1.05 -0.75 4.62 5.13 2jsnA15 PHE 88 HB2 0.05 0.09 -0.09 -0.04 3.15 3.16 2jsnA15 PHE 88 HB3 0.04 -0.07 -0.21 -0.04 3.06 2.78 2jsnA15 PHE 88 HD2 0.04 -0.01 -0.32 -0.04 7.28 6.94 2jsnA15 PHE 88 HE2 0.16 0.01 -0.12 -0.04 7.38 7.39 2jsnA15 PHE 88 HZ 0.11 0.00 -0.13 -0.04 7.32 7.26 2jsnA15 GLY 89 H 0.26 0.67 0.36 -0.55 8.43 9.17 2jsnA15 GLY 89 HA2 0.25 -0.05 0.56 -0.51 4.01 4.26 2jsnA15 GLY 89 HA3 0.14 0.32 0.54 -0.51 4.01 4.51 2jsnA15 ARG 90 H 0.16 0.17 0.19 -0.55 8.46 8.42 2jsnA15 ARG 90 HA -0.03 0.03 0.70 -0.75 4.34 4.29 2jsnA15 ARG 90 HB2 0.05 0.07 0.15 -0.04 1.90 2.13 2jsnA15 ARG 90 HB3 -0.01 0.06 0.09 -0.04 1.80 1.90 2jsnA15 ARG 90 HG2 0.03 -0.01 0.06 -0.04 1.67 1.72 2jsnA15 ARG 90 HG3 -0.00 -0.01 0.08 -0.04 1.67 1.70 2jsnA15 ARG 90 HD2 0.13 0.02 0.13 -0.04 3.22 3.46 2jsnA15 ARG 90 HD3 0.10 0.00 0.05 -0.04 3.22 3.33 2jsnA15 PRO 91 HA 0.03 0.02 0.27 -0.51 4.44 4.25 2jsnA15 PRO 91 HB2 0.00 0.01 0.00 -0.04 2.28 2.26 2jsnA15 PRO 91 HB3 -0.00 0.03 0.13 -0.04 2.02 2.13 2jsnA15 PRO 91 HG2 -0.03 -0.01 0.10 -0.04 2.03 2.04 2jsnA15 PRO 91 HG3 -0.06 0.08 0.12 -0.04 2.03 2.13 2jsnA15 PRO 91 HD2 -0.11 0.03 0.26 -0.04 3.68 3.83 2jsnA15 PRO 91 HD3 -0.12 0.18 0.36 -0.04 3.65 4.04 2jsnA15 ARG 92 H 0.02 0.23 0.23 -0.55 8.46 8.39 2jsnA15 ARG 92 HA 0.01 0.07 0.66 -0.75 4.34 4.33 2jsnA15 ARG 92 HB2 0.03 0.15 -0.13 -0.04 1.90 1.91 2jsnA15 ARG 92 HB3 0.02 0.13 0.03 -0.04 1.80 1.94 2jsnA15 ARG 92 HG2 0.02 -0.00 0.06 -0.04 1.67 1.71 2jsnA15 ARG 92 HG3 0.02 -0.20 0.18 -0.04 1.67 1.63 2jsnA15 ARG 92 HD2 0.01 -0.08 0.07 -0.04 3.22 3.18 2jsnA15 ARG 92 HD3 0.01 -0.03 0.20 -0.04 3.22 3.36 2jsnA15 LEU 93 H 0.01 0.12 0.18 -0.55 8.37 8.13 2jsnA15 LEU 93 HA 0.01 0.06 0.64 -0.75 4.35 4.31 2jsnA15 LEU 93 HB2 0.01 0.00 0.15 -0.04 1.64 1.76 2jsnA15 LEU 93 HB3 0.01 0.04 0.11 -0.04 1.64 1.77 2jsnA15 LEU 93 HG 0.01 -0.11 0.07 -0.04 1.64 1.57 2jsnA15 LEU 93 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 2jsnA15 LEU 93 HD23 0.01 -0.00 0.02 -0.04 0.89 0.87 2jsnA15 THR 94 H 0.01 0.09 0.16 -0.55 8.28 7.99 2jsnA15 THR 94 HA 0.02 0.20 0.79 -0.75 4.39 4.63 2jsnA15 THR 94 HB 0.01 -0.07 0.34 -0.04 4.32 4.56 2jsnA15 THR 94 HG23 0.02 0.05 -0.09 -0.04 1.22 1.16 2jsnA15 SER 95 H 0.01 0.24 0.12 -0.55 8.46 8.29 2jsnA15 SER 95 HA 0.02 0.16 0.56 -0.75 4.49 4.47 2jsnA15 SER 95 HB2 0.02 -0.02 0.08 -0.04 3.95 3.99 2jsnA15 SER 95 HB3 0.03 0.15 -0.08 -0.04 3.93 3.99 2jsnA15 ASN 96 H 0.02 0.33 0.05 -0.55 8.53 8.37 2jsnA15 ASN 96 HA 0.01 0.16 0.38 -0.75 4.76 4.56 2jsnA15 ASN 96 HB2 0.01 0.10 -0.10 -0.04 2.88 2.84 2jsnA15 ASN 96 HB3 0.01 0.01 -0.00 -0.04 2.79 2.77 2jsnA15 ASN 96 HD21 0.01 0.04 0.07 -0.04 7.03 7.11 2jsnA15 ASN 96 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72