============================================================================= 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 -1.719 23.566 -6.905 -99.200 -91.000 HIS 4 0.900 -4.129 18.318 1.680 -99.200 -91.000 HIS 5 0.900 -2.306 16.677 -6.402 -99.200 -91.000 HIS 6 0.900 -3.547 13.114 -0.160 -99.200 -91.000 HIS 7 0.900 -11.885 14.408 -0.247 -99.200 -91.000 HIS 8 0.900 -12.937 17.925 4.804 -99.200 -91.000 TYR 12 0.840 -22.130 6.126 5.605 -99.200 -91.000 PHE 22 1.000 -4.082 -4.370 -8.174 -99.200 -91.000 TYR 24 0.840 3.316 -7.656 -10.049 -99.200 -91.000 HIS 33 0.900 9.035 7.618 0.732 -99.200 -91.000 PHE 41 1.000 4.436 4.317 -12.084 -99.200 -91.000 HIS 51 0.900 -4.333 5.927 -0.990 -99.200 -91.000 TYR 65 0.840 10.130 -6.985 6.564 -99.200 -91.000 TYR 75 0.840 3.712 -13.522 -0.897 -99.200 -91.000 TYR 82 0.840 5.035 -11.790 -12.610 -99.200 -91.000 PHE 88 1.000 -5.033 0.001 -3.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsnA2 MET 1 HA -0.03 -0.02 0.17 -0.75 4.52 3.89 2jsnA2 MET 1 HB2 -0.02 0.01 0.00 -0.04 2.15 2.10 2jsnA2 MET 1 HB3 -0.06 -0.07 0.10 -0.04 2.03 1.96 2jsnA2 MET 1 HG2 0.00 -0.03 -0.06 -0.04 2.63 2.50 2jsnA2 MET 1 HG3 0.09 0.07 -0.16 -0.04 2.56 2.51 2jsnA2 MET 1 HE3 -0.07 0.02 -0.04 -0.04 2.10 1.97 2jsnA2 GLY 2 H -0.14 0.20 0.15 -0.55 8.43 8.09 2jsnA2 GLY 2 HA2 -0.27 0.06 0.32 -0.51 4.01 3.61 2jsnA2 GLY 2 HA3 -0.10 0.14 0.71 -0.51 4.01 4.25 2jsnA2 HIS 3 H -0.30 0.20 0.16 -0.55 8.41 7.92 2jsnA2 HIS 3 HA -0.16 0.11 0.38 -0.75 4.63 4.20 2jsnA2 HIS 3 HB2 0.05 0.01 0.07 -0.04 3.26 3.36 2jsnA2 HIS 3 HB3 0.10 0.06 0.12 -0.04 3.20 3.43 2jsnA2 HIS 3 HD2 0.05 0.04 0.02 -0.04 6.97 7.03 2jsnA2 HIS 3 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 2jsnA2 HIS 4 H 0.15 0.01 -0.55 -0.55 8.41 7.48 2jsnA2 HIS 4 HA 0.14 0.08 0.46 -0.75 4.63 4.56 2jsnA2 HIS 4 HB2 0.06 -0.04 0.03 -0.04 3.26 3.27 2jsnA2 HIS 4 HB3 0.05 0.06 -0.04 -0.04 3.20 3.22 2jsnA2 HIS 4 HD2 0.07 -0.01 0.03 -0.04 6.97 7.01 2jsnA2 HIS 4 HE1 0.04 -0.07 -0.18 -0.04 7.75 7.50 2jsnA2 HIS 5 H -0.09 0.42 -0.24 -0.55 8.41 7.96 2jsnA2 HIS 5 HA -0.07 -0.01 0.26 -0.75 4.63 4.06 2jsnA2 HIS 5 HB2 -0.11 0.14 -0.15 -0.04 3.26 3.11 2jsnA2 HIS 5 HB3 -0.23 -0.02 0.18 -0.04 3.20 3.08 2jsnA2 HIS 5 HD2 -0.05 -0.04 0.04 -0.04 6.97 6.87 2jsnA2 HIS 5 HE1 0.11 -0.06 0.03 -0.04 7.75 7.78 2jsnA2 HIS 6 H 0.05 0.11 -0.51 -0.55 8.41 7.52 2jsnA2 HIS 6 HA -0.11 0.12 0.61 -0.75 4.63 4.50 2jsnA2 HIS 6 HB2 -0.59 -0.04 -0.15 -0.04 3.26 2.44 2jsnA2 HIS 6 HB3 -0.15 -0.03 -0.00 -0.04 3.20 2.98 2jsnA2 HIS 6 HD2 -0.08 -0.05 0.03 -0.04 6.97 6.82 2jsnA2 HIS 6 HE1 -0.14 -0.03 -0.03 -0.04 7.75 7.50 2jsnA2 HIS 7 H -0.23 0.35 0.14 -0.55 8.41 8.13 2jsnA2 HIS 7 HA 0.02 0.11 0.52 -0.75 4.63 4.53 2jsnA2 HIS 7 HB2 -0.37 -0.03 0.11 -0.04 3.26 2.94 2jsnA2 HIS 7 HB3 -0.09 0.06 -0.10 -0.04 3.20 3.03 2jsnA2 HIS 7 HD2 -0.03 -0.01 -0.18 -0.04 6.97 6.70 2jsnA2 HIS 7 HE1 -0.01 -0.04 -0.09 -0.04 7.75 7.57 2jsnA2 HIS 8 H -0.41 0.13 0.12 -0.55 8.41 7.71 2jsnA2 HIS 8 HA 0.08 0.06 0.52 -0.75 4.63 4.53 2jsnA2 HIS 8 HB2 0.07 0.02 -0.03 -0.04 3.26 3.29 2jsnA2 HIS 8 HB3 0.07 0.05 0.10 -0.04 3.20 3.38 2jsnA2 HIS 8 HD2 0.09 -0.08 0.05 -0.04 6.97 6.99 2jsnA2 HIS 8 HE1 0.03 0.03 0.05 -0.04 7.75 7.82 2jsnA2 LEU 9 H 0.11 0.20 0.12 -0.55 8.37 8.24 2jsnA2 LEU 9 HA 0.14 0.13 0.66 -0.75 4.35 4.52 2jsnA2 LEU 9 HB2 0.04 0.03 0.21 -0.04 1.64 1.88 2jsnA2 LEU 9 HB3 0.03 -0.01 0.12 -0.04 1.64 1.74 2jsnA2 LEU 9 HG -0.03 0.05 0.05 -0.04 1.64 1.67 2jsnA2 LEU 9 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 2jsnA2 LEU 9 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.66 2jsnA2 ASP 10 H 0.26 0.48 -0.50 -0.55 8.40 8.09 2jsnA2 ASP 10 HA 0.07 0.11 0.51 -0.75 4.63 4.57 2jsnA2 ASP 10 HB2 0.06 -0.04 0.01 -0.04 2.71 2.71 2jsnA2 ASP 10 HB3 0.18 0.03 0.13 -0.04 2.70 3.01 2jsnA2 SER 11 H 0.04 0.73 -0.01 -0.55 8.46 8.68 2jsnA2 SER 11 HA -0.01 0.08 0.64 -0.75 4.49 4.44 2jsnA2 SER 11 HB2 -0.22 -0.22 0.03 -0.04 3.95 3.51 2jsnA2 SER 11 HB3 -0.06 0.12 -0.15 -0.04 3.93 3.81 2jsnA2 TYR 12 H -0.23 0.12 0.15 -0.55 8.29 7.77 2jsnA2 TYR 12 HA 0.01 0.18 0.69 -0.75 4.56 4.69 2jsnA2 TYR 12 HB2 0.01 0.02 0.10 -0.04 3.06 3.15 2jsnA2 TYR 12 HB3 0.01 0.01 0.08 -0.04 2.98 3.04 2jsnA2 TYR 12 HD2 0.01 0.01 -0.10 -0.04 7.15 7.03 2jsnA2 TYR 12 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 2jsnA2 ALA 13 H -0.42 -0.06 -0.12 -0.55 8.40 7.25 2jsnA2 ALA 13 HA -0.09 0.11 0.34 -0.75 4.34 3.94 2jsnA2 ALA 13 HB3 -0.20 0.01 0.06 -0.04 1.41 1.24 2jsnA2 PRO 14 HA -0.01 0.11 0.38 -0.51 4.44 4.41 2jsnA2 PRO 14 HB2 -0.03 0.05 0.01 -0.04 2.28 2.27 2jsnA2 PRO 14 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 2jsnA2 PRO 14 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 2jsnA2 PRO 14 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 2jsnA2 PRO 14 HD2 -0.01 0.08 0.19 -0.04 3.68 3.89 2jsnA2 PRO 14 HD3 0.04 0.15 0.23 -0.04 3.65 4.04 2jsnA2 ARG 15 H -0.05 0.05 -0.77 -0.55 8.46 7.14 2jsnA2 ARG 15 HA -0.06 0.19 0.25 -0.75 4.34 3.97 2jsnA2 ARG 15 HB2 -0.02 0.03 0.08 -0.04 1.90 1.95 2jsnA2 ARG 15 HB3 -0.03 -0.06 0.03 -0.04 1.80 1.70 2jsnA2 ARG 15 HG2 -0.04 0.02 -0.09 -0.04 1.67 1.52 2jsnA2 ARG 15 HG3 -0.01 0.06 -0.20 -0.04 1.67 1.48 2jsnA2 ARG 15 HD2 0.03 0.03 -0.05 -0.04 3.22 3.18 2jsnA2 ARG 15 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.09 2jsnA2 ALA 16 H -0.03 0.13 -0.59 -0.55 8.40 7.36 2jsnA2 ALA 16 HA -0.03 0.05 0.60 -0.75 4.34 4.21 2jsnA2 ALA 16 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.42 2jsnA2 GLU 17 H -0.09 0.56 -0.02 -0.55 8.60 8.50 2jsnA2 GLU 17 HA -0.20 0.16 0.91 -0.75 4.29 4.42 2jsnA2 GLU 17 HB2 -0.09 -0.00 0.03 -0.04 2.09 1.99 2jsnA2 GLU 17 HB3 -0.14 -0.00 0.08 -0.04 1.99 1.88 2jsnA2 GLU 17 HG2 -0.06 0.05 -0.12 -0.04 2.34 2.17 2jsnA2 GLU 17 HG3 -0.05 -0.08 -0.42 -0.04 2.34 1.74 2jsnA2 ALA 18 H -0.46 0.76 0.43 -0.55 8.40 8.58 2jsnA2 ALA 18 HA -0.24 0.06 0.49 -0.75 4.34 3.90 2jsnA2 ALA 18 HB3 -0.38 0.02 -0.03 -0.04 1.41 0.98 2jsnA2 GLU 19 H -0.21 0.30 0.23 -0.55 8.60 8.37 2jsnA2 GLU 19 HA -0.18 0.22 0.83 -0.75 4.29 4.41 2jsnA2 GLU 19 HB2 -0.02 0.03 0.06 -0.04 2.09 2.12 2jsnA2 GLU 19 HB3 -0.12 0.00 -0.03 -0.04 1.99 1.80 2jsnA2 GLU 19 HG2 -0.06 0.01 -0.12 -0.04 2.34 2.12 2jsnA2 GLU 19 HG3 -0.05 -0.01 -0.11 -0.04 2.34 2.13 2jsnA2 LYS 20 H 0.13 0.55 0.37 -0.55 8.42 8.92 2jsnA2 LYS 20 HA -0.13 0.05 0.44 -0.75 4.32 3.93 2jsnA2 LYS 20 HB2 -0.10 0.03 -0.19 -0.04 1.87 1.57 2jsnA2 LYS 20 HB3 -0.96 0.05 -0.06 -0.04 1.79 0.77 2jsnA2 LYS 20 HG2 -0.37 -0.01 0.22 -0.04 1.46 1.26 2jsnA2 LYS 20 HG3 -0.17 0.00 0.20 -0.04 1.46 1.45 2jsnA2 LYS 20 HD2 -0.11 -0.03 0.03 -0.04 1.69 1.54 2jsnA2 LYS 20 HD3 -0.41 0.05 0.04 -0.04 1.68 1.32 2jsnA2 LYS 20 HE2 -0.18 0.02 0.07 -0.04 2.99 2.86 2jsnA2 LYS 20 HE3 -0.11 -0.02 0.06 -0.04 2.99 2.88 2jsnA2 THR 21 H -0.25 0.14 0.22 -0.55 8.28 7.83 2jsnA2 THR 21 HA -0.05 0.17 1.01 -0.75 4.39 4.77 2jsnA2 THR 21 HB -0.07 0.09 0.08 -0.04 4.32 4.37 2jsnA2 THR 21 HG23 -0.03 -0.01 0.03 -0.04 1.22 1.17 2jsnA2 PHE 22 H 0.07 0.77 0.42 -0.55 8.34 9.04 2jsnA2 PHE 22 HA -0.09 0.10 0.74 -0.75 4.62 4.62 2jsnA2 PHE 22 HB2 -0.12 -0.00 -0.08 -0.04 3.15 2.90 2jsnA2 PHE 22 HB3 -0.26 0.01 0.12 -0.04 3.06 2.89 2jsnA2 PHE 22 HD2 -0.04 -0.04 -0.06 -0.04 7.28 7.10 2jsnA2 PHE 22 HE2 0.11 0.09 -0.02 -0.04 7.38 7.52 2jsnA2 PHE 22 HZ 0.17 -0.02 -0.16 -0.04 7.32 7.28 2jsnA2 SER 23 H -0.07 0.31 0.25 -0.55 8.46 8.40 2jsnA2 SER 23 HA -0.10 0.36 0.33 -0.75 4.49 4.33 2jsnA2 SER 23 HB2 -0.04 -0.06 -0.09 -0.04 3.95 3.72 2jsnA2 SER 23 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 2jsnA2 TYR 24 H -0.19 0.23 0.09 -0.55 8.29 7.87 2jsnA2 TYR 24 HA -0.23 0.22 0.63 -0.75 4.56 4.43 2jsnA2 TYR 24 HB2 -2.06 0.01 0.04 -0.04 3.06 1.01 2jsnA2 TYR 24 HB3 -0.65 0.01 0.04 -0.04 2.98 2.34 2jsnA2 TYR 24 HD2 -0.32 0.04 0.03 -0.04 7.15 6.86 2jsnA2 TYR 24 HE2 -0.08 0.05 -0.11 -0.04 6.85 6.67 2jsnA2 PRO 25 HA 0.07 0.14 0.36 -0.51 4.44 4.50 2jsnA2 PRO 25 HB2 0.01 0.06 -0.06 -0.04 2.28 2.25 2jsnA2 PRO 25 HB3 0.04 0.05 0.09 -0.04 2.02 2.15 2jsnA2 PRO 25 HG2 0.01 -0.01 0.09 -0.04 2.03 2.08 2jsnA2 PRO 25 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 2jsnA2 PRO 25 HD2 0.03 0.12 0.41 -0.04 3.68 4.20 2jsnA2 PRO 25 HD3 0.07 0.12 0.15 -0.04 3.65 3.95 2jsnA2 LEU 26 H -0.02 0.20 -0.10 -0.55 8.37 7.89 2jsnA2 LEU 26 HA -0.02 0.04 0.31 -0.75 4.35 3.92 2jsnA2 LEU 26 HB2 -0.06 -0.01 -0.20 -0.04 1.64 1.33 2jsnA2 LEU 26 HB3 -0.10 0.13 0.09 -0.04 1.64 1.72 2jsnA2 LEU 26 HG 0.01 -0.01 -0.12 -0.04 1.64 1.47 2jsnA2 LEU 26 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 2jsnA2 LEU 26 HD23 0.03 0.00 0.05 -0.04 0.89 0.93 2jsnA2 ASP 27 H -0.05 0.45 0.62 -0.55 8.40 8.87 2jsnA2 ASP 27 HA -0.04 0.07 0.31 -0.75 4.63 4.22 2jsnA2 ASP 27 HB2 -0.01 0.16 -0.02 -0.04 2.71 2.80 2jsnA2 ASP 27 HB3 0.02 -0.01 -0.02 -0.04 2.70 2.66 2jsnA2 LEU 28 H -0.09 0.04 0.30 -0.55 8.37 8.07 2jsnA2 LEU 28 HA -0.14 0.04 0.18 -0.75 4.35 3.66 2jsnA2 LEU 28 HB2 -0.35 -0.03 0.20 -0.04 1.64 1.41 2jsnA2 LEU 28 HB3 -0.55 0.12 0.15 -0.04 1.64 1.32 2jsnA2 LEU 28 HG -0.20 -0.02 -0.24 -0.04 1.64 1.14 2jsnA2 LEU 28 HD13 -0.76 0.04 0.04 -0.04 0.93 0.21 2jsnA2 LEU 28 HD23 -0.69 0.01 -0.10 -0.04 0.89 0.06 2jsnA2 LEU 29 H -0.04 0.58 0.22 -0.55 8.37 8.59 2jsnA2 LEU 29 HA 0.10 0.11 0.55 -0.75 4.35 4.36 2jsnA2 LEU 29 HB2 0.21 0.15 -0.12 -0.04 1.64 1.84 2jsnA2 LEU 29 HB3 0.13 -0.14 0.10 -0.04 1.64 1.69 2jsnA2 LEU 29 HG 0.16 -0.01 -0.02 -0.04 1.64 1.74 2jsnA2 LEU 29 HD13 -0.07 -0.00 -0.22 -0.04 0.93 0.59 2jsnA2 LEU 29 HD23 0.04 0.01 0.10 -0.04 0.89 1.00 2jsnA2 LEU 30 H 0.00 0.27 0.19 -0.55 8.37 8.29 2jsnA2 LEU 30 HA -0.11 0.19 1.01 -0.75 4.35 4.68 2jsnA2 LEU 30 HB2 -0.01 -0.02 0.01 -0.04 1.64 1.57 2jsnA2 LEU 30 HB3 -0.04 0.01 -0.07 -0.04 1.64 1.50 2jsnA2 LEU 30 HG -0.10 0.08 -0.28 -0.04 1.64 1.30 2jsnA2 LEU 30 HD13 -0.19 0.02 -0.21 -0.04 0.93 0.51 2jsnA2 LEU 30 HD23 -0.03 -0.00 -0.16 -0.04 0.89 0.66 2jsnA2 LYS 31 H -0.07 0.69 0.34 -0.55 8.42 8.82 2jsnA2 LYS 31 HA -0.04 0.09 0.73 -0.75 4.32 4.34 2jsnA2 LYS 31 HB2 -0.04 0.01 0.04 -0.04 1.87 1.84 2jsnA2 LYS 31 HB3 -0.07 0.05 -0.20 -0.04 1.79 1.53 2jsnA2 LYS 31 HG2 -0.14 0.01 -0.15 -0.04 1.46 1.14 2jsnA2 LYS 31 HG3 -0.12 0.03 -0.14 -0.04 1.46 1.19 2jsnA2 LYS 31 HD2 -0.02 -0.06 -0.56 -0.04 1.69 1.01 2jsnA2 LYS 31 HD3 -0.04 0.05 -0.27 -0.04 1.68 1.38 2jsnA2 LYS 31 HE2 -0.15 0.05 -0.18 -0.04 2.99 2.67 2jsnA2 LYS 31 HE3 -0.16 -0.01 -0.15 -0.04 2.99 2.62 2jsnA2 LEU 32 H -0.02 0.16 0.15 -0.55 8.37 8.12 2jsnA2 LEU 32 HA -0.02 0.25 0.73 -0.75 4.35 4.56 2jsnA2 LEU 32 HB2 -0.05 -0.04 -0.01 -0.04 1.64 1.50 2jsnA2 LEU 32 HB3 -0.02 -0.01 0.13 -0.04 1.64 1.70 2jsnA2 LEU 32 HG -0.02 -0.05 -0.27 -0.04 1.64 1.26 2jsnA2 LEU 32 HD13 -0.05 0.04 -0.38 -0.04 0.93 0.49 2jsnA2 LEU 32 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.74 2jsnA2 HIS 33 H 0.04 0.87 0.28 -0.55 8.41 9.05 2jsnA2 HIS 33 HA -0.03 0.02 0.57 -0.75 4.63 4.44 2jsnA2 HIS 33 HB2 -0.05 0.06 -0.18 -0.04 3.26 3.05 2jsnA2 HIS 33 HB3 -0.05 0.08 -0.06 -0.04 3.20 3.13 2jsnA2 HIS 33 HD2 -0.03 0.02 0.06 -0.04 6.97 6.97 2jsnA2 HIS 33 HE1 -0.03 0.02 -0.02 -0.04 7.75 7.68 2jsnA2 ASP 34 H -0.63 0.16 0.13 -0.55 8.40 7.52 2jsnA2 ASP 34 HA -0.23 0.03 0.35 -0.75 4.63 4.02 2jsnA2 ASP 34 HB2 -0.28 -0.01 0.05 -0.04 2.71 2.43 2jsnA2 ASP 34 HB3 -0.04 0.15 0.05 -0.04 2.70 2.81 2jsnA2 GLU 35 H -0.09 0.01 -0.33 -0.55 8.60 7.64 2jsnA2 GLU 35 HA -0.03 -0.04 0.16 -0.75 4.29 3.62 2jsnA2 GLU 35 HB2 -0.02 0.17 -0.16 -0.04 2.09 2.04 2jsnA2 GLU 35 HB3 0.00 -0.02 0.14 -0.04 1.99 2.08 2jsnA2 GLU 35 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.26 2jsnA2 GLU 35 HG3 -0.03 -0.03 -0.13 -0.04 2.34 2.10 2jsnA2 ARG 36 H -0.02 0.52 -0.47 -0.55 8.46 7.94 2jsnA2 ARG 36 HA -0.02 0.15 0.88 -0.75 4.34 4.59 2jsnA2 ARG 36 HB2 0.01 0.05 0.05 -0.04 1.90 1.97 2jsnA2 ARG 36 HB3 0.01 0.10 0.10 -0.04 1.80 1.97 2jsnA2 ARG 36 HG2 0.02 -0.00 0.07 -0.04 1.67 1.72 2jsnA2 ARG 36 HG3 0.01 -0.07 0.10 -0.04 1.67 1.66 2jsnA2 ARG 36 HD2 -0.00 -0.12 -0.31 -0.04 3.22 2.74 2jsnA2 ARG 36 HD3 -0.00 0.10 0.05 -0.04 3.22 3.33 2jsnA2 VAL 37 H -0.03 0.61 0.33 -0.55 8.24 8.59 2jsnA2 VAL 37 HA -0.03 0.19 0.95 -0.75 4.13 4.48 2jsnA2 VAL 37 HB -0.07 -0.09 0.12 -0.04 2.12 2.03 2jsnA2 VAL 37 HG13 -0.02 0.02 0.03 -0.04 0.97 0.97 2jsnA2 VAL 37 HG23 -0.03 -0.02 -0.15 -0.04 0.95 0.71 2jsnA2 LEU 38 H -0.03 0.69 0.42 -0.55 8.37 8.89 2jsnA2 LEU 38 HA -0.01 0.24 0.90 -0.75 4.35 4.72 2jsnA2 LEU 38 HB2 -0.06 -0.09 -0.06 -0.04 1.64 1.39 2jsnA2 LEU 38 HB3 -0.06 0.10 -0.12 -0.04 1.64 1.51 2jsnA2 LEU 38 HG 0.03 0.03 -0.23 -0.04 1.64 1.43 2jsnA2 LEU 38 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 2jsnA2 LEU 38 HD23 0.03 0.04 -0.27 -0.04 0.89 0.65 2jsnA2 VAL 39 H -0.08 0.70 0.20 -0.55 8.24 8.51 2jsnA2 VAL 39 HA -0.19 0.06 0.71 -0.75 4.13 3.96 2jsnA2 VAL 39 HB -0.23 -0.11 0.11 -0.04 2.12 1.84 2jsnA2 VAL 39 HG13 -0.36 0.01 -0.18 -0.04 0.97 0.39 2jsnA2 VAL 39 HG23 -0.47 0.04 -0.11 -0.04 0.95 0.37 2jsnA2 ALA 40 H -0.21 0.59 0.50 -0.55 8.40 8.73 2jsnA2 ALA 40 HA -0.34 0.13 0.84 -0.75 4.34 4.21 2jsnA2 ALA 40 HB3 -0.42 0.00 -0.06 -0.04 1.41 0.89 2jsnA2 PHE 41 H -0.15 0.55 0.48 -0.55 8.34 8.66 2jsnA2 PHE 41 HA -0.08 0.07 0.58 -0.75 4.62 4.44 2jsnA2 PHE 41 HB2 -0.06 0.11 0.09 -0.04 3.15 3.24 2jsnA2 PHE 41 HB3 -0.05 -0.04 0.17 -0.04 3.06 3.09 2jsnA2 PHE 41 HD2 -0.05 -0.01 0.04 -0.04 7.28 7.22 2jsnA2 PHE 41 HE2 -0.04 -0.00 -0.03 -0.04 7.38 7.27 2jsnA2 PHE 41 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.20 2jsnA2 GLY 42 H 0.10 0.13 0.03 -0.55 8.43 8.14 2jsnA2 GLY 42 HA2 -0.01 -0.01 0.11 -0.51 4.01 3.58 2jsnA2 GLY 42 HA3 -0.18 0.19 0.66 -0.51 4.01 4.17 2jsnA2 GLN 43 H 0.02 0.13 -0.14 -0.55 8.47 7.93 2jsnA2 GLN 43 HA 0.09 0.17 0.63 -0.75 4.36 4.50 2jsnA2 GLN 43 HB2 -0.02 0.04 -0.24 -0.04 2.15 1.89 2jsnA2 GLN 43 HB3 0.09 -0.02 0.01 -0.04 2.02 2.06 2jsnA2 GLN 43 HG2 0.09 -0.02 -0.58 -0.04 2.40 1.86 2jsnA2 GLN 43 HG3 0.14 0.06 -0.23 -0.04 2.39 2.32 2jsnA2 GLN 43 HE21 0.29 0.48 0.16 -0.04 6.97 7.87 2jsnA2 GLN 43 HE22 0.14 -0.04 0.03 -0.04 7.69 7.77 2jsnA2 ARG 44 H 0.05 0.07 -0.01 -0.55 8.46 8.02 2jsnA2 ARG 44 HA 0.05 0.24 0.50 -0.75 4.34 4.38 2jsnA2 ARG 44 HB2 0.00 -0.02 0.06 -0.04 1.90 1.91 2jsnA2 ARG 44 HB3 0.01 0.08 0.10 -0.04 1.80 1.94 2jsnA2 ARG 44 HG2 0.15 0.11 0.09 -0.04 1.67 1.99 2jsnA2 ARG 44 HG3 0.13 -0.22 0.13 -0.04 1.67 1.66 2jsnA2 ARG 44 HD2 -0.07 0.03 0.04 -0.04 3.22 3.18 2jsnA2 ARG 44 HD3 -0.23 0.05 0.05 -0.04 3.22 3.05 2jsnA2 ASP 45 H 0.04 -0.06 -0.63 -0.55 8.40 7.20 2jsnA2 ASP 45 HA 0.02 0.05 0.41 -0.75 4.63 4.36 2jsnA2 ASP 45 HB2 0.03 -0.02 0.03 -0.04 2.71 2.72 2jsnA2 ASP 45 HB3 0.05 -0.02 -0.04 -0.04 2.70 2.65 2jsnA2 GLY 46 H 0.04 0.53 -0.29 -0.55 8.43 8.16 2jsnA2 GLY 46 HA2 0.03 0.15 0.48 -0.51 4.01 4.16 2jsnA2 GLY 46 HA3 0.04 -0.04 0.31 -0.51 4.01 3.81 2jsnA2 ILE 47 H 0.03 0.17 0.12 -0.55 8.25 8.01 2jsnA2 ILE 47 HA -0.01 0.14 0.58 -0.75 4.18 4.14 2jsnA2 ILE 47 HB -0.03 0.08 0.17 -0.04 1.89 2.06 2jsnA2 ILE 47 HG12 0.02 -0.09 0.07 -0.04 1.49 1.45 2jsnA2 ILE 47 HG13 -0.03 0.08 -0.16 -0.04 1.21 1.06 2jsnA2 ILE 47 HG23 0.07 -0.00 0.02 -0.04 0.93 0.97 2jsnA2 ILE 47 HD13 0.03 0.02 0.02 -0.04 0.88 0.91 2jsnA2 ARG 48 H 0.05 -0.00 -0.48 -0.55 8.46 7.47 2jsnA2 ARG 48 HA 0.10 0.16 0.19 -0.75 4.34 4.03 2jsnA2 ARG 48 HB2 0.31 0.04 0.04 -0.04 1.90 2.25 2jsnA2 ARG 48 HB3 0.14 -0.04 0.00 -0.04 1.80 1.86 2jsnA2 ARG 48 HG2 0.10 0.04 -0.13 -0.04 1.67 1.64 2jsnA2 ARG 48 HG3 0.19 -0.03 -0.25 -0.04 1.67 1.55 2jsnA2 ARG 48 HD2 0.21 -0.03 -0.10 -0.04 3.22 3.26 2jsnA2 ARG 48 HD3 0.20 0.04 -0.08 -0.04 3.22 3.34 2jsnA2 VAL 49 H -0.03 0.16 -0.78 -0.55 8.24 7.04 2jsnA2 VAL 49 HA -0.11 -0.02 0.49 -0.75 4.13 3.73 2jsnA2 VAL 49 HB -0.16 0.03 -0.23 -0.04 2.12 1.72 2jsnA2 VAL 49 HG13 -0.03 0.00 -0.33 -0.04 0.97 0.57 2jsnA2 VAL 49 HG23 -0.08 0.04 -0.12 -0.04 0.95 0.76 2jsnA2 GLY 50 H -0.16 0.40 0.05 -0.55 8.43 8.18 2jsnA2 GLY 50 HA2 -0.14 0.06 0.35 -0.51 4.01 3.77 2jsnA2 GLY 50 HA3 -0.16 0.09 0.52 -0.51 4.01 3.95 2jsnA2 HIS 51 H -0.04 0.01 -0.26 -0.55 8.41 7.57 2jsnA2 HIS 51 HA 0.05 0.14 0.60 -0.75 4.63 4.67 2jsnA2 HIS 51 HB2 0.10 -0.07 -0.01 -0.04 3.26 3.25 2jsnA2 HIS 51 HB3 0.22 0.03 0.03 -0.04 3.20 3.44 2jsnA2 HIS 51 HD2 0.08 0.06 -0.37 -0.04 6.97 6.69 2jsnA2 HIS 51 HE1 0.06 -0.08 -0.06 -0.04 7.75 7.63 2jsnA2 ALA 52 H 0.20 0.57 0.32 -0.55 8.40 8.95 2jsnA2 ALA 52 HA 0.06 0.18 0.82 -0.75 4.34 4.65 2jsnA2 ALA 52 HB3 0.07 0.02 0.09 -0.04 1.41 1.54 2jsnA2 VAL 53 H 0.05 0.42 0.24 -0.55 8.24 8.41 2jsnA2 VAL 53 HA 0.17 0.06 0.77 -0.75 4.13 4.38 2jsnA2 VAL 53 HB 0.04 -0.01 0.00 -0.04 2.12 2.12 2jsnA2 VAL 53 HG13 0.09 -0.02 -0.11 -0.04 0.97 0.90 2jsnA2 VAL 53 HG23 0.03 -0.00 -0.16 -0.04 0.95 0.78 2jsnA2 LEU 54 H 0.10 0.65 0.46 -0.55 8.37 9.03 2jsnA2 LEU 54 HA 0.04 0.20 0.83 -0.75 4.35 4.67 2jsnA2 LEU 54 HB2 0.02 -0.04 -0.10 -0.04 1.64 1.49 2jsnA2 LEU 54 HB3 0.02 -0.06 -0.01 -0.04 1.64 1.55 2jsnA2 LEU 54 HG 0.01 -0.05 -0.11 -0.04 1.64 1.45 2jsnA2 LEU 54 HD13 0.03 0.05 -0.03 -0.04 0.93 0.94 2jsnA2 LEU 54 HD23 0.03 0.04 -0.39 -0.04 0.89 0.54 2jsnA2 ALA 55 H 0.07 0.50 0.37 -0.55 8.40 8.79 2jsnA2 ALA 55 HA 0.04 0.15 0.62 -0.75 4.34 4.40 2jsnA2 ALA 55 HB3 0.04 -0.00 -0.35 -0.04 1.41 1.06 2jsnA2 ILE 56 H 0.07 0.82 0.19 -0.55 8.25 8.78 2jsnA2 ILE 56 HA 0.14 0.22 0.92 -0.75 4.18 4.71 2jsnA2 ILE 56 HB 0.16 -0.03 0.04 -0.04 1.89 2.02 2jsnA2 ILE 56 HG12 0.13 0.05 -0.04 -0.04 1.49 1.59 2jsnA2 ILE 56 HG13 0.09 -0.10 -0.49 -0.04 1.21 0.67 2jsnA2 ILE 56 HG23 0.27 0.03 -0.05 -0.04 0.93 1.14 2jsnA2 ILE 56 HD13 0.13 -0.00 -0.13 -0.04 0.88 0.83 2jsnA2 ASN 57 H 0.14 0.77 0.33 -0.55 8.53 9.22 2jsnA2 ASN 57 HA 0.10 0.02 0.38 -0.75 4.76 4.51 2jsnA2 ASN 57 HB2 0.22 0.06 -0.00 -0.04 2.88 3.12 2jsnA2 ASN 57 HB3 0.13 0.03 0.24 -0.04 2.79 3.15 2jsnA2 ASN 57 HD21 0.29 -0.04 -0.01 -0.04 7.03 7.24 2jsnA2 ASN 57 HD22 0.01 0.17 0.02 -0.04 7.74 7.90 2jsnA2 GLY 58 H 0.07 0.05 -0.56 -0.55 8.43 7.44 2jsnA2 GLY 58 HA2 0.04 -0.01 0.13 -0.51 4.01 3.66 2jsnA2 GLY 58 HA3 0.04 0.13 0.41 -0.51 4.01 4.07 2jsnA2 MET 59 H 0.06 0.53 -0.43 -0.55 8.47 8.08 2jsnA2 MET 59 HA 0.02 0.06 0.76 -0.75 4.52 4.60 2jsnA2 MET 59 HB2 -0.00 0.11 0.21 -0.04 2.15 2.43 2jsnA2 MET 59 HB3 -0.02 -0.16 0.14 -0.04 2.03 1.95 2jsnA2 MET 59 HG2 0.04 0.14 0.00 -0.04 2.63 2.77 2jsnA2 MET 59 HG3 -0.01 -0.07 0.06 -0.04 2.56 2.50 2jsnA2 MET 59 HE3 0.02 0.01 0.00 -0.04 2.10 2.09 2jsnA2 ASP 60 H 0.01 0.16 0.20 -0.55 8.40 8.22 2jsnA2 ASP 60 HA 0.02 0.21 0.64 -0.75 4.63 4.76 2jsnA2 ASP 60 HB2 0.01 0.02 0.15 -0.04 2.71 2.85 2jsnA2 ASP 60 HB3 0.01 -0.10 0.14 -0.04 2.70 2.71 2jsnA2 VAL 61 H 0.03 0.70 0.24 -0.55 8.24 8.65 2jsnA2 VAL 61 HA 0.01 0.16 0.89 -0.75 4.13 4.44 2jsnA2 VAL 61 HB -0.00 -0.05 -0.28 -0.04 2.12 1.75 2jsnA2 VAL 61 HG13 0.02 -0.04 -0.27 -0.04 0.97 0.64 2jsnA2 VAL 61 HG23 0.03 -0.00 -0.47 -0.04 0.95 0.47 2jsnA2 ASN 62 H 0.04 0.78 0.13 -0.55 8.53 8.94 2jsnA2 ASN 62 HA 0.04 0.15 0.80 -0.75 4.76 4.99 2jsnA2 ASN 62 HB2 0.04 0.03 -0.10 -0.04 2.88 2.80 2jsnA2 ASN 62 HB3 0.09 0.06 0.10 -0.04 2.79 3.00 2jsnA2 ASN 62 HD21 0.05 0.03 -0.02 -0.04 7.03 7.06 2jsnA2 ASN 62 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.71 2jsnA2 GLY 63 H 0.03 0.28 0.07 -0.55 8.43 8.27 2jsnA2 GLY 63 HA2 0.00 0.09 0.49 -0.51 4.01 4.08 2jsnA2 GLY 63 HA3 0.03 0.10 0.52 -0.51 4.01 4.15 2jsnA2 ARG 64 H -0.16 0.43 0.45 -0.55 8.46 8.63 2jsnA2 ARG 64 HA -0.18 0.08 0.50 -0.75 4.34 3.99 2jsnA2 ARG 64 HB2 -0.28 -0.15 0.16 -0.04 1.90 1.60 2jsnA2 ARG 64 HB3 -0.18 0.09 -0.20 -0.04 1.80 1.46 2jsnA2 ARG 64 HG2 -1.19 0.00 -0.04 -0.04 1.67 0.39 2jsnA2 ARG 64 HG3 -0.29 -0.05 -0.05 -0.04 1.67 1.24 2jsnA2 ARG 64 HD2 -0.11 0.13 -0.23 -0.04 3.22 2.96 2jsnA2 ARG 64 HD3 -0.18 0.00 0.03 -0.04 3.22 3.04 2jsnA2 TYR 65 H -0.06 0.50 0.15 -0.55 8.29 8.33 2jsnA2 TYR 65 HA -0.02 0.22 0.88 -0.75 4.56 4.88 2jsnA2 TYR 65 HB2 -0.02 0.07 0.10 -0.04 3.06 3.17 2jsnA2 TYR 65 HB3 -0.03 0.05 -0.07 -0.04 2.98 2.90 2jsnA2 TYR 65 HD2 -0.01 0.10 -0.03 -0.04 7.15 7.17 2jsnA2 TYR 65 HE2 -0.00 -0.01 0.00 -0.04 6.85 6.80 2jsnA2 THR 66 H -0.00 0.49 0.11 -0.55 8.28 8.33 2jsnA2 THR 66 HA -0.03 0.23 0.65 -0.75 4.39 4.49 2jsnA2 THR 66 HB -0.13 0.01 0.17 -0.04 4.32 4.33 2jsnA2 THR 66 HG23 -0.34 0.07 -0.02 -0.04 1.22 0.90 2jsnA2 ALA 67 H -0.02 0.45 0.20 -0.55 8.40 8.48 2jsnA2 ALA 67 HA 0.00 0.10 0.43 -0.75 4.34 4.12 2jsnA2 ALA 67 HB3 -0.00 0.00 0.12 -0.04 1.41 1.49 2jsnA2 ASP 68 H -0.05 0.00 -0.16 -0.55 8.40 7.65 2jsnA2 ASP 68 HA -0.02 0.14 0.50 -0.75 4.63 4.50 2jsnA2 ASP 68 HB2 -0.03 0.03 0.08 -0.04 2.71 2.75 2jsnA2 ASP 68 HB3 -0.08 -0.13 0.07 -0.04 2.70 2.51 2jsnA2 GLY 69 H -0.03 -0.12 -0.28 -0.55 8.43 7.46 2jsnA2 GLY 69 HA2 0.03 0.16 0.15 -0.51 4.01 3.84 2jsnA2 GLY 69 HA3 -0.01 0.19 0.70 -0.51 4.01 4.38 2jsnA2 LYS 70 H -0.07 -0.07 0.06 -0.55 8.42 7.78 2jsnA2 LYS 70 HA 0.04 0.10 0.47 -0.75 4.32 4.18 2jsnA2 LYS 70 HB2 -0.37 -0.07 0.02 -0.04 1.87 1.42 2jsnA2 LYS 70 HB3 -0.02 0.09 -0.03 -0.04 1.79 1.79 2jsnA2 LYS 70 HG2 -0.13 -0.09 0.00 -0.04 1.46 1.20 2jsnA2 LYS 70 HG3 -0.24 0.07 -0.01 -0.04 1.46 1.25 2jsnA2 LYS 70 HD2 0.09 0.03 -0.02 -0.04 1.69 1.76 2jsnA2 LYS 70 HD3 0.02 0.01 -0.07 -0.04 1.68 1.59 2jsnA2 LYS 70 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 2jsnA2 LYS 70 HE3 0.08 0.03 -0.03 -0.04 2.99 3.03 2jsnA2 GLU 71 H 0.11 0.14 0.21 -0.55 8.60 8.51 2jsnA2 GLU 71 HA 0.01 0.29 0.81 -0.75 4.29 4.65 2jsnA2 GLU 71 HB2 0.21 0.10 0.20 -0.04 2.09 2.56 2jsnA2 GLU 71 HB3 0.08 -0.08 0.21 -0.04 1.99 2.15 2jsnA2 GLU 71 HG2 -0.16 0.16 0.13 -0.04 2.34 2.43 2jsnA2 GLU 71 HG3 0.06 0.04 0.07 -0.04 2.34 2.47 2jsnA2 VAL 72 H -0.12 0.71 0.24 -0.55 8.24 8.51 2jsnA2 VAL 72 HA 0.10 0.06 0.14 -0.75 4.13 3.67 2jsnA2 VAL 72 HB 0.05 0.03 -0.11 -0.04 2.12 2.05 2jsnA2 VAL 72 HG13 -0.04 0.03 -0.35 -0.04 0.97 0.56 2jsnA2 VAL 72 HG23 -0.08 0.04 -0.00 -0.04 0.95 0.86 2jsnA2 LEU 73 H -0.02 0.12 -0.17 -0.55 8.37 7.75 2jsnA2 LEU 73 HA 0.01 0.14 0.34 -0.75 4.35 4.08 2jsnA2 LEU 73 HB2 -0.02 -0.04 0.05 -0.04 1.64 1.60 2jsnA2 LEU 73 HB3 -0.02 0.09 -0.01 -0.04 1.64 1.66 2jsnA2 LEU 73 HG -0.04 -0.05 -0.07 -0.04 1.64 1.43 2jsnA2 LEU 73 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.79 2jsnA2 LEU 73 HD23 -0.02 0.03 -0.24 -0.04 0.89 0.61 2jsnA2 GLU 74 H 0.03 0.05 -0.18 -0.55 8.60 7.96 2jsnA2 GLU 74 HA 0.01 0.09 0.46 -0.75 4.29 4.10 2jsnA2 GLU 74 HB2 0.04 -0.03 0.09 -0.04 2.09 2.15 2jsnA2 GLU 74 HB3 0.07 0.07 0.10 -0.04 1.99 2.19 2jsnA2 GLU 74 HG2 0.05 -0.01 -0.01 -0.04 2.34 2.33 2jsnA2 GLU 74 HG3 0.05 0.03 -0.13 -0.04 2.34 2.24 2jsnA2 TYR 75 H 0.18 0.49 -0.19 -0.55 8.29 8.22 2jsnA2 TYR 75 HA 0.02 -0.00 0.28 -0.75 4.56 4.11 2jsnA2 TYR 75 HB2 0.03 -0.08 -0.08 -0.04 3.06 2.89 2jsnA2 TYR 75 HB3 0.03 0.07 0.02 -0.04 2.98 3.05 2jsnA2 TYR 75 HD2 0.04 -0.01 -0.08 -0.04 7.15 7.06 2jsnA2 TYR 75 HE2 0.05 -0.02 -0.08 -0.04 6.85 6.76 2jsnA2 LEU 76 H 0.12 0.47 -0.21 -0.55 8.37 8.20 2jsnA2 LEU 76 HA -0.01 0.16 0.42 -0.75 4.35 4.16 2jsnA2 LEU 76 HB2 0.02 0.02 0.10 -0.04 1.64 1.74 2jsnA2 LEU 76 HB3 0.07 -0.02 -0.08 -0.04 1.64 1.56 2jsnA2 LEU 76 HG 0.19 0.02 -0.01 -0.04 1.64 1.79 2jsnA2 LEU 76 HD13 0.09 -0.05 -0.15 -0.04 0.93 0.79 2jsnA2 LEU 76 HD23 0.18 0.00 -0.07 -0.04 0.89 0.95 2jsnA2 GLY 77 H -0.04 0.36 -0.26 -0.55 8.43 7.94 2jsnA2 GLY 77 HA2 -0.16 -0.01 0.29 -0.51 4.01 3.62 2jsnA2 GLY 77 HA3 -0.06 -0.04 0.29 -0.51 4.01 3.69 2jsnA2 ASN 78 H -0.04 0.43 -0.32 -0.55 8.53 8.06 2jsnA2 ASN 78 HA -0.08 -0.00 0.43 -0.75 4.76 4.35 2jsnA2 ASN 78 HB2 -0.03 0.00 0.07 -0.04 2.88 2.88 2jsnA2 ASN 78 HB3 -0.08 0.24 0.09 -0.04 2.79 2.99 2jsnA2 ASN 78 HD21 -0.01 0.04 -0.03 -0.04 7.03 6.99 2jsnA2 ASN 78 HD22 -0.02 -0.03 -0.05 -0.04 7.74 7.60 2jsnA2 PRO 79 HA -0.73 0.18 0.26 -0.51 4.44 3.65 2jsnA2 PRO 79 HB2 -0.57 -0.01 0.10 -0.04 2.28 1.76 2jsnA2 PRO 79 HB3 -1.44 0.08 0.13 -0.04 2.02 0.75 2jsnA2 PRO 79 HG2 -0.23 -0.02 0.08 -0.04 2.03 1.82 2jsnA2 PRO 79 HG3 -0.28 0.03 0.10 -0.04 2.03 1.84 2jsnA2 PRO 79 HD2 -0.15 -0.00 0.23 -0.04 3.68 3.72 2jsnA2 PRO 79 HD3 -0.22 0.33 0.32 -0.04 3.65 4.04 2jsnA2 ALA 80 H -0.12 0.10 -0.34 -0.55 8.40 7.49 2jsnA2 ALA 80 HA -0.05 0.07 0.52 -0.75 4.34 4.12 2jsnA2 ALA 80 HB3 -0.04 0.00 0.04 -0.04 1.41 1.37 2jsnA2 ASN 81 H -0.06 0.40 -0.58 -0.55 8.53 7.75 2jsnA2 ASN 81 HA -0.02 0.11 0.64 -0.75 4.76 4.74 2jsnA2 ASN 81 HB2 -0.17 -0.13 -0.13 -0.04 2.88 2.41 2jsnA2 ASN 81 HB3 -0.22 0.24 0.07 -0.04 2.79 2.84 2jsnA2 ASN 81 HD21 -0.94 0.57 -0.04 -0.04 7.03 6.59 2jsnA2 ASN 81 HD22 -1.34 -0.19 -0.11 -0.04 7.74 6.05 2jsnA2 TYR 82 H 0.14 0.28 -0.17 -0.55 8.29 7.99 2jsnA2 TYR 82 HA 0.22 0.18 0.66 -0.75 4.56 4.87 2jsnA2 TYR 82 HB2 0.06 0.17 0.23 -0.04 3.06 3.48 2jsnA2 TYR 82 HB3 0.14 -0.15 0.04 -0.04 2.98 2.96 2jsnA2 TYR 82 HD2 0.02 0.16 -0.06 -0.04 7.15 7.22 2jsnA2 TYR 82 HE2 -0.09 0.06 -0.04 -0.04 6.85 6.73 2jsnA2 PRO 83 HA 0.07 0.20 0.78 -0.51 4.44 4.98 2jsnA2 PRO 83 HB2 0.05 -0.00 0.04 -0.04 2.28 2.32 2jsnA2 PRO 83 HB3 0.06 -0.03 0.14 -0.04 2.02 2.15 2jsnA2 PRO 83 HG2 0.06 0.04 0.11 -0.04 2.03 2.20 2jsnA2 PRO 83 HG3 0.06 0.00 0.09 -0.04 2.03 2.14 2jsnA2 PRO 83 HD2 0.12 0.05 0.07 -0.04 3.68 3.88 2jsnA2 PRO 83 HD3 0.17 0.08 0.15 -0.04 3.65 4.01 2jsnA2 VAL 84 H 0.08 0.61 0.38 -0.55 8.24 8.76 2jsnA2 VAL 84 HA 0.08 0.10 0.76 -0.75 4.13 4.32 2jsnA2 VAL 84 HB 0.13 -0.13 0.03 -0.04 2.12 2.11 2jsnA2 VAL 84 HG13 0.08 0.04 -0.36 -0.04 0.97 0.68 2jsnA2 VAL 84 HG23 0.13 0.02 -0.19 -0.04 0.95 0.87 2jsnA2 SER 85 H 0.12 0.18 0.27 -0.55 8.46 8.49 2jsnA2 SER 85 HA 0.13 0.27 0.93 -0.75 4.49 5.06 2jsnA2 SER 85 HB2 0.08 -0.14 0.09 -0.04 3.95 3.93 2jsnA2 SER 85 HB3 0.06 0.05 -0.02 -0.04 3.93 3.98 2jsnA2 ILE 86 H 0.27 0.65 0.32 -0.55 8.25 8.95 2jsnA2 ILE 86 HA 0.17 0.18 1.02 -0.75 4.18 4.80 2jsnA2 ILE 86 HB 0.38 0.00 0.00 -0.04 1.89 2.23 2jsnA2 ILE 86 HG12 0.15 0.05 -0.14 -0.04 1.49 1.51 2jsnA2 ILE 86 HG13 0.26 -0.09 -0.49 -0.04 1.21 0.85 2jsnA2 ILE 86 HG23 0.17 0.01 -0.09 -0.04 0.93 0.98 2jsnA2 ILE 86 HD13 -0.09 0.01 -0.13 -0.04 0.88 0.62 2jsnA2 ARG 87 H 0.14 0.74 0.37 -0.55 8.46 9.16 2jsnA2 ARG 87 HA -0.09 0.27 1.09 -0.75 4.34 4.86 2jsnA2 ARG 87 HB2 0.02 -0.14 0.10 -0.04 1.90 1.84 2jsnA2 ARG 87 HB3 -0.06 0.12 0.04 -0.04 1.80 1.87 2jsnA2 ARG 87 HG2 -0.00 0.03 -0.19 -0.04 1.67 1.47 2jsnA2 ARG 87 HG3 0.03 -0.11 -0.21 -0.04 1.67 1.34 2jsnA2 ARG 87 HD2 -0.00 -0.01 -0.13 -0.04 3.22 3.03 2jsnA2 ARG 87 HD3 -0.00 0.00 -0.12 -0.04 3.22 3.06 2jsnA2 PHE 88 H -0.50 0.77 0.42 -0.55 8.34 8.47 2jsnA2 PHE 88 HA 0.02 0.09 0.92 -0.75 4.62 4.89 2jsnA2 PHE 88 HB2 0.04 0.11 -0.16 -0.04 3.15 3.10 2jsnA2 PHE 88 HB3 0.02 -0.08 -0.25 -0.04 3.06 2.71 2jsnA2 PHE 88 HD2 0.03 0.00 -0.33 -0.04 7.28 6.94 2jsnA2 PHE 88 HE2 0.19 0.02 -0.19 -0.04 7.38 7.36 2jsnA2 PHE 88 HZ 0.14 -0.01 -0.21 -0.04 7.32 7.20 2jsnA2 GLY 89 H 0.20 0.74 0.27 -0.55 8.43 9.09 2jsnA2 GLY 89 HA2 -0.29 0.03 0.43 -0.51 4.01 3.67 2jsnA2 GLY 89 HA3 -0.08 0.09 0.55 -0.51 4.01 4.06 2jsnA2 ARG 90 H -0.01 0.59 0.28 -0.55 8.46 8.77 2jsnA2 ARG 90 HA 0.20 0.09 0.66 -0.75 4.34 4.54 2jsnA2 ARG 90 HB2 0.04 -0.10 -0.10 -0.04 1.90 1.69 2jsnA2 ARG 90 HB3 0.06 0.06 0.05 -0.04 1.80 1.92 2jsnA2 ARG 90 HG2 0.03 0.09 0.19 -0.04 1.67 1.94 2jsnA2 ARG 90 HG3 0.05 -0.03 -0.02 -0.04 1.67 1.63 2jsnA2 ARG 90 HD2 0.34 -0.05 0.01 -0.04 3.22 3.47 2jsnA2 ARG 90 HD3 0.20 -0.04 0.04 -0.04 3.22 3.37 2jsnA2 PRO 91 HA 0.05 0.09 0.41 -0.51 4.44 4.47 2jsnA2 PRO 91 HB2 0.03 -0.06 0.11 -0.04 2.28 2.32 2jsnA2 PRO 91 HB3 0.03 0.02 0.14 -0.04 2.02 2.17 2jsnA2 PRO 91 HG2 0.02 0.03 0.15 -0.04 2.03 2.20 2jsnA2 PRO 91 HG3 0.05 0.06 0.17 -0.04 2.03 2.27 2jsnA2 PRO 91 HD2 0.05 0.14 0.32 -0.04 3.68 4.15 2jsnA2 PRO 91 HD3 0.10 0.17 0.37 -0.04 3.65 4.25 2jsnA2 ARG 92 H 0.03 0.25 -0.11 -0.55 8.46 8.08 2jsnA2 ARG 92 HA 0.02 0.20 0.36 -0.75 4.34 4.17 2jsnA2 ARG 92 HB2 0.02 0.14 -0.12 -0.04 1.90 1.89 2jsnA2 ARG 92 HB3 0.02 -0.11 -0.03 -0.04 1.80 1.64 2jsnA2 ARG 92 HG2 0.01 -0.18 0.12 -0.04 1.67 1.59 2jsnA2 ARG 92 HG3 0.01 0.11 0.15 -0.04 1.67 1.90 2jsnA2 ARG 92 HD2 0.01 0.02 0.03 -0.04 3.22 3.24 2jsnA2 ARG 92 HD3 0.01 0.06 0.02 -0.04 3.22 3.27 2jsnA2 LEU 93 H 0.02 0.19 0.10 -0.55 8.37 8.12 2jsnA2 LEU 93 HA 0.02 0.14 0.34 -0.75 4.35 4.09 2jsnA2 LEU 93 HB2 0.01 0.03 0.11 -0.04 1.64 1.76 2jsnA2 LEU 93 HB3 0.02 -0.03 0.09 -0.04 1.64 1.67 2jsnA2 LEU 93 HG 0.02 0.02 -0.08 -0.04 1.64 1.56 2jsnA2 LEU 93 HD13 0.02 0.02 0.07 -0.04 0.93 1.00 2jsnA2 LEU 93 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 2jsnA2 THR 94 H 0.02 0.02 -0.29 -0.55 8.28 7.48 2jsnA2 THR 94 HA 0.02 0.13 0.42 -0.75 4.39 4.21 2jsnA2 THR 94 HB 0.01 0.04 0.04 -0.04 4.32 4.37 2jsnA2 THR 94 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 2jsnA2 SER 95 H 0.02 0.33 -0.50 -0.55 8.46 7.76 2jsnA2 SER 95 HA -0.00 0.06 0.40 -0.75 4.49 4.20 2jsnA2 SER 95 HB2 0.02 0.07 0.19 -0.04 3.95 4.19 2jsnA2 SER 95 HB3 -0.00 0.03 0.21 -0.04 3.93 4.13 2jsnA2 ASN 96 H 0.01 0.56 -0.74 -0.55 8.53 7.82 2jsnA2 ASN 96 HA -0.03 0.16 0.38 -0.75 4.76 4.52 2jsnA2 ASN 96 HB2 0.03 0.08 -0.08 -0.04 2.88 2.86 2jsnA2 ASN 96 HB3 0.03 0.12 0.01 -0.04 2.79 2.91 2jsnA2 ASN 96 HD21 0.01 0.05 0.07 -0.04 7.03 7.12 2jsnA2 ASN 96 HD22 -0.01 0.49 0.15 -0.04 7.74 8.33