============================================================================= 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 -7.639 -8.064 6.003 -99.200 -91.000 HIS 4 0.900 -12.226 -14.233 4.612 -99.200 -91.000 HIS 5 0.900 -16.694 -8.633 11.818 -99.200 -91.000 HIS 6 0.900 -13.753 -3.884 5.490 -99.200 -91.000 HIS 7 0.900 -10.300 -3.084 8.754 -99.200 -91.000 HIS 8 0.900 -17.963 1.039 13.432 -99.200 -91.000 TYR 12 0.840 -13.355 -1.920 -1.534 -99.200 -91.000 PHE 22 1.000 -3.897 -4.850 -8.777 -99.200 -91.000 TYR 24 0.840 2.346 -8.374 -10.199 -99.200 -91.000 HIS 33 0.900 8.358 7.131 2.038 -99.200 -91.000 PHE 41 1.000 3.030 5.309 -13.774 -99.200 -91.000 HIS 51 0.900 -4.559 5.329 -2.221 -99.200 -91.000 TYR 65 0.840 10.416 -7.529 6.145 -99.200 -91.000 TYR 75 0.840 3.474 -13.388 -1.558 -99.200 -91.000 TYR 82 0.840 3.235 -15.288 -13.533 -99.200 -91.000 PHE 88 1.000 -3.178 -1.655 -3.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsnA11 MET 1 HA -0.21 -0.11 0.22 -0.75 4.52 3.68 2jsnA11 MET 1 HB2 -0.04 0.03 0.08 -0.04 2.15 2.18 2jsnA11 MET 1 HB3 -0.09 -0.02 0.04 -0.04 2.03 1.92 2jsnA11 MET 1 HG2 -0.04 -0.02 0.12 -0.04 2.63 2.64 2jsnA11 MET 1 HG3 -0.03 0.06 0.08 -0.04 2.56 2.63 2jsnA11 MET 1 HE3 -0.00 0.02 0.04 -0.04 2.10 2.12 2jsnA11 GLY 2 H -0.42 0.08 0.02 -0.55 8.43 7.56 2jsnA11 GLY 2 HA2 -0.03 0.09 0.50 -0.51 4.01 4.06 2jsnA11 GLY 2 HA3 -0.08 0.14 0.33 -0.51 4.01 3.89 2jsnA11 HIS 3 H -0.27 0.23 0.12 -0.55 8.41 7.94 2jsnA11 HIS 3 HA -0.15 0.06 0.35 -0.75 4.63 4.14 2jsnA11 HIS 3 HB2 -0.24 0.04 0.08 -0.04 3.26 3.10 2jsnA11 HIS 3 HB3 -0.09 0.04 0.04 -0.04 3.20 3.15 2jsnA11 HIS 3 HD2 -0.21 0.01 -0.03 -0.04 6.97 6.70 2jsnA11 HIS 3 HE1 -0.02 -0.02 -0.10 -0.04 7.75 7.57 2jsnA11 HIS 4 H -0.12 0.01 -0.34 -0.55 8.41 7.42 2jsnA11 HIS 4 HA 0.07 0.10 0.45 -0.75 4.63 4.50 2jsnA11 HIS 4 HB2 0.06 -0.01 0.01 -0.04 3.26 3.28 2jsnA11 HIS 4 HB3 0.05 0.05 -0.00 -0.04 3.20 3.25 2jsnA11 HIS 4 HD2 0.04 0.02 -0.01 -0.04 6.97 6.97 2jsnA11 HIS 4 HE1 0.03 0.01 -0.05 -0.04 7.75 7.70 2jsnA11 HIS 5 H 0.20 0.10 -0.17 -0.55 8.41 7.99 2jsnA11 HIS 5 HA 0.06 0.04 0.59 -0.75 4.63 4.57 2jsnA11 HIS 5 HB2 0.04 -0.12 0.10 -0.04 3.26 3.24 2jsnA11 HIS 5 HB3 0.00 0.10 0.14 -0.04 3.20 3.40 2jsnA11 HIS 5 HD2 0.03 -0.07 0.02 -0.04 6.97 6.90 2jsnA11 HIS 5 HE1 0.04 -0.05 -0.09 -0.04 7.75 7.61 2jsnA11 HIS 6 H 0.11 0.23 -0.12 -0.55 8.41 8.08 2jsnA11 HIS 6 HA -0.16 -0.15 0.23 -0.75 4.63 3.80 2jsnA11 HIS 6 HB2 -0.01 0.05 -0.17 -0.04 3.26 3.10 2jsnA11 HIS 6 HB3 -0.02 0.30 0.13 -0.04 3.20 3.56 2jsnA11 HIS 6 HD2 0.03 0.06 0.03 -0.04 6.97 7.04 2jsnA11 HIS 6 HE1 0.19 -0.01 -0.43 -0.04 7.75 7.46 2jsnA11 HIS 7 H -1.07 0.03 0.01 -0.55 8.41 6.83 2jsnA11 HIS 7 HA 0.03 0.08 0.42 -0.75 4.63 4.41 2jsnA11 HIS 7 HB2 -0.10 0.03 0.03 -0.04 3.26 3.18 2jsnA11 HIS 7 HB3 0.01 -0.10 0.14 -0.04 3.20 3.21 2jsnA11 HIS 7 HD2 -0.06 0.05 -0.09 -0.04 6.97 6.83 2jsnA11 HIS 7 HE1 0.04 0.01 -0.05 -0.04 7.75 7.70 2jsnA11 HIS 8 H 0.28 0.07 0.08 -0.55 8.41 8.30 2jsnA11 HIS 8 HA 0.11 0.13 0.38 -0.75 4.63 4.49 2jsnA11 HIS 8 HB2 0.07 0.01 0.10 -0.04 3.26 3.40 2jsnA11 HIS 8 HB3 0.07 -0.05 0.06 -0.04 3.20 3.24 2jsnA11 HIS 8 HD2 0.05 -0.03 -0.15 -0.04 6.97 6.79 2jsnA11 HIS 8 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.73 2jsnA11 LEU 9 H 0.23 -0.05 -0.30 -0.55 8.37 7.71 2jsnA11 LEU 9 HA 0.04 0.01 0.56 -0.75 4.35 4.20 2jsnA11 LEU 9 HB2 0.30 -0.05 -0.02 -0.04 1.64 1.82 2jsnA11 LEU 9 HB3 0.14 0.15 0.02 -0.04 1.64 1.90 2jsnA11 LEU 9 HG 0.17 -0.07 0.01 -0.04 1.64 1.71 2jsnA11 LEU 9 HD13 0.15 -0.01 0.00 -0.04 0.93 1.03 2jsnA11 LEU 9 HD23 0.10 0.01 -0.02 -0.04 0.89 0.95 2jsnA11 ASP 10 H -0.02 0.07 0.15 -0.55 8.40 8.05 2jsnA11 ASP 10 HA -0.03 0.18 0.19 -0.75 4.63 4.22 2jsnA11 ASP 10 HB2 -0.07 0.01 0.13 -0.04 2.71 2.74 2jsnA11 ASP 10 HB3 -0.07 -0.07 0.10 -0.04 2.70 2.63 2jsnA11 SER 11 H -0.06 0.13 -0.27 -0.55 8.46 7.72 2jsnA11 SER 11 HA -0.54 0.15 0.51 -0.75 4.49 3.86 2jsnA11 SER 11 HB2 -0.27 0.00 -0.04 -0.04 3.95 3.60 2jsnA11 SER 11 HB3 -0.45 -0.06 0.11 -0.04 3.93 3.50 2jsnA11 TYR 12 H -0.25 0.11 0.07 -0.55 8.29 7.67 2jsnA11 TYR 12 HA 0.19 0.06 0.53 -0.75 4.56 4.59 2jsnA11 TYR 12 HB2 0.11 -0.02 -0.32 -0.04 3.06 2.79 2jsnA11 TYR 12 HB3 0.14 0.03 -0.03 -0.04 2.98 3.08 2jsnA11 TYR 12 HD2 -0.03 0.07 -0.14 -0.04 7.15 7.01 2jsnA11 TYR 12 HE2 -0.03 0.02 0.00 -0.04 6.85 6.80 2jsnA11 ALA 13 H 0.24 0.18 0.20 -0.55 8.40 8.47 2jsnA11 ALA 13 HA 0.05 0.17 0.56 -0.75 4.34 4.36 2jsnA11 ALA 13 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 2jsnA11 PRO 14 HA 0.11 0.16 0.20 -0.51 4.44 4.39 2jsnA11 PRO 14 HB2 0.07 0.03 0.01 -0.04 2.28 2.35 2jsnA11 PRO 14 HB3 0.05 0.02 0.08 -0.04 2.02 2.12 2jsnA11 PRO 14 HG2 0.05 0.05 0.08 -0.04 2.03 2.17 2jsnA11 PRO 14 HG3 0.08 0.03 0.09 -0.04 2.03 2.19 2jsnA11 PRO 14 HD2 0.06 0.11 0.20 -0.04 3.68 4.01 2jsnA11 PRO 14 HD3 0.13 0.16 0.19 -0.04 3.65 4.09 2jsnA11 ARG 15 H 0.08 0.06 -0.47 -0.55 8.46 7.57 2jsnA11 ARG 15 HA 0.07 0.09 0.56 -0.75 4.34 4.30 2jsnA11 ARG 15 HB2 0.06 -0.00 0.03 -0.04 1.90 1.94 2jsnA11 ARG 15 HB3 0.05 0.02 0.09 -0.04 1.80 1.92 2jsnA11 ARG 15 HG2 0.04 -0.05 0.01 -0.04 1.67 1.63 2jsnA11 ARG 15 HG3 0.04 0.02 0.02 -0.04 1.67 1.70 2jsnA11 ARG 15 HD2 0.04 0.01 -0.03 -0.04 3.22 3.20 2jsnA11 ARG 15 HD3 0.03 0.00 -0.00 -0.04 3.22 3.21 2jsnA11 ALA 16 H 0.12 0.45 0.03 -0.55 8.40 8.46 2jsnA11 ALA 16 HA 0.09 0.14 0.89 -0.75 4.34 4.71 2jsnA11 ALA 16 HB3 0.09 -0.00 0.02 -0.04 1.41 1.48 2jsnA11 GLU 17 H 0.17 0.50 0.29 -0.55 8.60 9.02 2jsnA11 GLU 17 HA 0.17 0.32 1.03 -0.75 4.29 5.06 2jsnA11 GLU 17 HB2 0.30 -0.20 0.08 -0.04 2.09 2.23 2jsnA11 GLU 17 HB3 0.26 0.05 0.07 -0.04 1.99 2.33 2jsnA11 GLU 17 HG2 0.17 0.16 0.03 -0.04 2.34 2.66 2jsnA11 GLU 17 HG3 0.17 -0.07 -0.33 -0.04 2.34 2.06 2jsnA11 ALA 18 H 0.11 0.68 0.30 -0.55 8.40 8.95 2jsnA11 ALA 18 HA -0.16 0.10 0.47 -0.75 4.34 4.00 2jsnA11 ALA 18 HB3 -0.09 0.01 -0.08 -0.04 1.41 1.20 2jsnA11 GLU 19 H -0.61 0.29 0.16 -0.55 8.60 7.90 2jsnA11 GLU 19 HA -0.15 0.24 1.02 -0.75 4.29 4.64 2jsnA11 GLU 19 HB2 -0.46 -0.01 -0.22 -0.04 2.09 1.37 2jsnA11 GLU 19 HB3 -0.94 -0.01 0.05 -0.04 1.99 1.05 2jsnA11 GLU 19 HG2 -0.17 0.03 -0.13 -0.04 2.34 2.02 2jsnA11 GLU 19 HG3 -0.17 0.03 0.04 -0.04 2.34 2.20 2jsnA11 LYS 20 H -0.12 0.70 0.42 -0.55 8.42 8.88 2jsnA11 LYS 20 HA -0.25 0.14 0.71 -0.75 4.32 4.17 2jsnA11 LYS 20 HB2 -0.11 -0.04 -0.07 -0.04 1.87 1.62 2jsnA11 LYS 20 HB3 -0.92 0.07 0.07 -0.04 1.79 0.96 2jsnA11 LYS 20 HG2 -0.06 -0.09 -0.45 -0.04 1.46 0.81 2jsnA11 LYS 20 HG3 0.05 -0.08 -0.07 -0.04 1.46 1.33 2jsnA11 LYS 20 HD2 -0.15 0.04 0.09 -0.04 1.69 1.63 2jsnA11 LYS 20 HD3 -0.14 0.13 0.23 -0.04 1.68 1.86 2jsnA11 LYS 20 HE2 -0.06 -0.04 -0.00 -0.04 2.99 2.84 2jsnA11 LYS 20 HE3 -0.03 -0.07 -0.03 -0.04 2.99 2.82 2jsnA11 THR 21 H -0.56 0.31 0.25 -0.55 8.28 7.74 2jsnA11 THR 21 HA -0.28 0.20 0.97 -0.75 4.39 4.52 2jsnA11 THR 21 HB -0.17 -0.02 0.08 -0.04 4.32 4.17 2jsnA11 THR 21 HG23 -0.07 0.02 -0.13 -0.04 1.22 1.00 2jsnA11 PHE 22 H -0.04 0.76 0.41 -0.55 8.34 8.91 2jsnA11 PHE 22 HA -0.10 0.12 0.80 -0.75 4.62 4.69 2jsnA11 PHE 22 HB2 -0.23 0.05 -0.04 -0.04 3.15 2.89 2jsnA11 PHE 22 HB3 -0.26 0.05 0.11 -0.04 3.06 2.92 2jsnA11 PHE 22 HD2 0.00 0.06 -0.09 -0.04 7.28 7.21 2jsnA11 PHE 22 HE2 0.19 -0.00 -0.10 -0.04 7.38 7.42 2jsnA11 PHE 22 HZ 0.04 -0.11 -0.08 -0.04 7.32 7.13 2jsnA11 SER 23 H -0.09 0.35 0.24 -0.55 8.46 8.42 2jsnA11 SER 23 HA -0.16 0.40 0.36 -0.75 4.49 4.34 2jsnA11 SER 23 HB2 -0.04 -0.03 -0.06 -0.04 3.95 3.79 2jsnA11 SER 23 HB3 -0.00 0.00 0.08 -0.04 3.93 3.97 2jsnA11 TYR 24 H 0.24 0.20 0.18 -0.55 8.29 8.35 2jsnA11 TYR 24 HA 0.08 0.09 0.59 -0.75 4.56 4.57 2jsnA11 TYR 24 HB2 0.23 0.04 0.02 -0.04 3.06 3.31 2jsnA11 TYR 24 HB3 0.10 -0.03 0.06 -0.04 2.98 3.06 2jsnA11 TYR 24 HD2 0.04 -0.02 -0.05 -0.04 7.15 7.08 2jsnA11 TYR 24 HE2 -0.02 -0.01 -0.10 -0.04 6.85 6.68 2jsnA11 PRO 25 HA 0.24 0.09 0.40 -0.51 4.44 4.66 2jsnA11 PRO 25 HB2 0.08 0.02 0.02 -0.04 2.28 2.36 2jsnA11 PRO 25 HB3 0.10 0.04 0.14 -0.04 2.02 2.25 2jsnA11 PRO 25 HG2 0.06 0.01 0.05 -0.04 2.03 2.11 2jsnA11 PRO 25 HG3 0.06 0.02 0.09 -0.04 2.03 2.16 2jsnA11 PRO 25 HD2 0.05 0.12 0.40 -0.04 3.68 4.20 2jsnA11 PRO 25 HD3 0.14 0.07 0.22 -0.04 3.65 4.04 2jsnA11 LEU 26 H 0.17 0.32 0.26 -0.55 8.37 8.56 2jsnA11 LEU 26 HA 0.06 0.11 0.65 -0.75 4.35 4.42 2jsnA11 LEU 26 HB2 0.03 0.30 -0.07 -0.04 1.64 1.85 2jsnA11 LEU 26 HB3 0.13 -0.01 0.02 -0.04 1.64 1.74 2jsnA11 LEU 26 HG -0.01 -0.05 -0.26 -0.04 1.64 1.28 2jsnA11 LEU 26 HD13 0.04 -0.01 0.06 -0.04 0.93 0.98 2jsnA11 LEU 26 HD23 -0.13 -0.00 -0.02 -0.04 0.89 0.70 2jsnA11 ASP 27 H 0.05 0.19 0.06 -0.55 8.40 8.15 2jsnA11 ASP 27 HA 0.09 0.11 0.56 -0.75 4.63 4.64 2jsnA11 ASP 27 HB2 0.07 0.00 0.09 -0.04 2.71 2.84 2jsnA11 ASP 27 HB3 0.07 0.02 0.16 -0.04 2.70 2.92 2jsnA11 LEU 28 H 0.08 0.68 -0.25 -0.55 8.37 8.34 2jsnA11 LEU 28 HA 0.02 0.18 0.66 -0.75 4.35 4.46 2jsnA11 LEU 28 HB2 -0.17 0.01 -0.19 -0.04 1.64 1.25 2jsnA11 LEU 28 HB3 -0.04 0.00 -0.09 -0.04 1.64 1.47 2jsnA11 LEU 28 HG -0.06 -0.01 -0.30 -0.04 1.64 1.23 2jsnA11 LEU 28 HD13 -0.16 0.03 0.04 -0.04 0.93 0.81 2jsnA11 LEU 28 HD23 -0.80 -0.01 -0.13 -0.04 0.89 -0.09 2jsnA11 LEU 29 H 0.06 0.67 0.31 -0.55 8.37 8.86 2jsnA11 LEU 29 HA 0.03 0.17 0.76 -0.75 4.35 4.55 2jsnA11 LEU 29 HB2 0.06 0.08 -0.20 -0.04 1.64 1.54 2jsnA11 LEU 29 HB3 0.12 -0.11 -0.01 -0.04 1.64 1.60 2jsnA11 LEU 29 HG 0.03 0.02 -0.17 -0.04 1.64 1.49 2jsnA11 LEU 29 HD13 -0.01 -0.00 0.09 -0.04 0.93 0.97 2jsnA11 LEU 29 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.76 2jsnA11 LEU 30 H 0.02 0.31 0.21 -0.55 8.37 8.36 2jsnA11 LEU 30 HA 0.06 0.10 0.98 -0.75 4.35 4.74 2jsnA11 LEU 30 HB2 0.04 0.00 -0.05 -0.04 1.64 1.59 2jsnA11 LEU 30 HB3 0.05 0.00 -0.15 -0.04 1.64 1.51 2jsnA11 LEU 30 HG 0.15 0.04 -0.39 -0.04 1.64 1.40 2jsnA11 LEU 30 HD13 0.12 0.03 -0.33 -0.04 0.93 0.72 2jsnA11 LEU 30 HD23 0.14 0.00 -0.21 -0.04 0.89 0.78 2jsnA11 LYS 31 H 0.05 0.68 0.30 -0.55 8.42 8.89 2jsnA11 LYS 31 HA 0.02 0.11 0.74 -0.75 4.32 4.43 2jsnA11 LYS 31 HB2 0.03 0.01 0.11 -0.04 1.87 1.97 2jsnA11 LYS 31 HB3 0.03 -0.01 -0.21 -0.04 1.79 1.55 2jsnA11 LYS 31 HG2 0.06 0.15 -0.42 -0.04 1.46 1.21 2jsnA11 LYS 31 HG3 0.03 0.00 -0.09 -0.04 1.46 1.36 2jsnA11 LYS 31 HD2 0.02 -0.04 -0.15 -0.04 1.69 1.48 2jsnA11 LYS 31 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.61 2jsnA11 LYS 31 HE2 -0.05 0.01 -0.15 -0.04 2.99 2.76 2jsnA11 LYS 31 HE3 -0.01 -0.01 -0.19 -0.04 2.99 2.74 2jsnA11 LEU 32 H 0.02 0.13 0.17 -0.55 8.37 8.14 2jsnA11 LEU 32 HA 0.02 0.26 0.74 -0.75 4.35 4.62 2jsnA11 LEU 32 HB2 -0.03 -0.04 0.10 -0.04 1.64 1.63 2jsnA11 LEU 32 HB3 0.00 -0.02 0.17 -0.04 1.64 1.75 2jsnA11 LEU 32 HG -0.01 -0.05 -0.24 -0.04 1.64 1.31 2jsnA11 LEU 32 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.77 2jsnA11 LEU 32 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.80 2jsnA11 HIS 33 H 0.08 0.83 0.28 -0.55 8.41 9.06 2jsnA11 HIS 33 HA 0.00 0.02 0.50 -0.75 4.63 4.41 2jsnA11 HIS 33 HB2 0.01 0.09 -0.16 -0.04 3.26 3.16 2jsnA11 HIS 33 HB3 0.01 0.02 -0.07 -0.04 3.20 3.12 2jsnA11 HIS 33 HD2 0.01 0.02 0.03 -0.04 6.97 6.99 2jsnA11 HIS 33 HE1 0.00 0.01 -0.05 -0.04 7.75 7.68 2jsnA11 ASP 34 H -0.43 0.16 0.11 -0.55 8.40 7.69 2jsnA11 ASP 34 HA -0.17 0.03 0.35 -0.75 4.63 4.09 2jsnA11 ASP 34 HB2 -0.33 -0.02 0.02 -0.04 2.71 2.34 2jsnA11 ASP 34 HB3 0.01 0.13 -0.05 -0.04 2.70 2.74 2jsnA11 GLU 35 H -0.05 0.02 -0.20 -0.55 8.60 7.83 2jsnA11 GLU 35 HA 0.00 -0.04 0.20 -0.75 4.29 3.70 2jsnA11 GLU 35 HB2 0.01 0.14 -0.17 -0.04 2.09 2.03 2jsnA11 GLU 35 HB3 0.04 -0.01 0.16 -0.04 1.99 2.14 2jsnA11 GLU 35 HG2 -0.01 -0.08 -0.07 -0.04 2.34 2.15 2jsnA11 GLU 35 HG3 0.02 0.03 -0.03 -0.04 2.34 2.32 2jsnA11 ARG 36 H 0.02 0.40 -0.59 -0.55 8.46 7.73 2jsnA11 ARG 36 HA 0.02 0.21 0.57 -0.75 4.34 4.38 2jsnA11 ARG 36 HB2 0.06 0.08 0.03 -0.04 1.90 2.04 2jsnA11 ARG 36 HB3 0.06 -0.01 0.08 -0.04 1.80 1.88 2jsnA11 ARG 36 HG2 0.05 0.02 0.09 -0.04 1.67 1.78 2jsnA11 ARG 36 HG3 0.04 0.03 0.19 -0.04 1.67 1.89 2jsnA11 ARG 36 HD2 0.03 -0.05 0.03 -0.04 3.22 3.19 2jsnA11 ARG 36 HD3 0.03 -0.04 -0.40 -0.04 3.22 2.77 2jsnA11 VAL 37 H 0.03 0.38 0.23 -0.55 8.24 8.34 2jsnA11 VAL 37 HA 0.04 0.25 0.93 -0.75 4.13 4.59 2jsnA11 VAL 37 HB 0.01 0.03 0.08 -0.04 2.12 2.20 2jsnA11 VAL 37 HG13 0.04 -0.02 -0.26 -0.04 0.97 0.69 2jsnA11 VAL 37 HG23 -0.04 -0.04 -0.18 -0.04 0.95 0.65 2jsnA11 LEU 38 H 0.07 0.64 0.29 -0.55 8.37 8.82 2jsnA11 LEU 38 HA 0.12 0.30 0.91 -0.75 4.35 4.93 2jsnA11 LEU 38 HB2 0.02 -0.04 -0.11 -0.04 1.64 1.47 2jsnA11 LEU 38 HB3 0.03 -0.00 -0.13 -0.04 1.64 1.50 2jsnA11 LEU 38 HG 0.10 -0.04 -0.25 -0.04 1.64 1.41 2jsnA11 LEU 38 HD13 -0.06 0.00 -0.09 -0.04 0.93 0.75 2jsnA11 LEU 38 HD23 0.07 0.06 -0.28 -0.04 0.89 0.70 2jsnA11 VAL 39 H 0.11 0.68 0.17 -0.55 8.24 8.64 2jsnA11 VAL 39 HA 0.07 0.07 0.64 -0.75 4.13 4.16 2jsnA11 VAL 39 HB 0.00 -0.09 0.04 -0.04 2.12 2.04 2jsnA11 VAL 39 HG13 -0.08 0.04 -0.34 -0.04 0.97 0.56 2jsnA11 VAL 39 HG23 -0.05 0.04 -0.14 -0.04 0.95 0.76 2jsnA11 ALA 40 H 0.05 0.63 0.52 -0.55 8.40 9.05 2jsnA11 ALA 40 HA 0.04 0.09 0.60 -0.75 4.34 4.31 2jsnA11 ALA 40 HB3 0.06 -0.02 -0.20 -0.04 1.41 1.21 2jsnA11 PHE 41 H 0.10 0.54 0.27 -0.55 8.34 8.70 2jsnA11 PHE 41 HA -0.02 0.05 0.46 -0.75 4.62 4.36 2jsnA11 PHE 41 HB2 -0.01 0.09 -0.17 -0.04 3.15 3.02 2jsnA11 PHE 41 HB3 -0.02 -0.02 -0.09 -0.04 3.06 2.89 2jsnA11 PHE 41 HD2 -0.01 0.07 -0.08 -0.04 7.28 7.21 2jsnA11 PHE 41 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.35 2jsnA11 PHE 41 HZ -0.01 0.03 -0.01 -0.04 7.32 7.29 2jsnA11 GLY 42 H -1.10 0.08 0.16 -0.55 8.43 7.02 2jsnA11 GLY 42 HA2 -0.18 0.30 0.40 -0.51 4.01 4.02 2jsnA11 GLY 42 HA3 -0.16 0.10 0.64 -0.51 4.01 4.08 2jsnA11 GLN 43 H -0.47 -0.10 0.12 -0.55 8.47 7.47 2jsnA11 GLN 43 HA -0.16 0.23 0.33 -0.75 4.36 4.00 2jsnA11 GLN 43 HB2 -0.12 0.03 0.12 -0.04 2.15 2.14 2jsnA11 GLN 43 HB3 -0.17 -0.19 0.18 -0.04 2.02 1.80 2jsnA11 GLN 43 HG2 -0.42 -0.09 0.08 -0.04 2.40 1.93 2jsnA11 GLN 43 HG3 -0.20 0.08 -0.16 -0.04 2.39 2.07 2jsnA11 GLN 43 HE21 -0.07 0.00 0.01 -0.04 6.97 6.87 2jsnA11 GLN 43 HE22 -0.03 0.04 0.01 -0.04 7.69 7.67 2jsnA11 ARG 44 H -0.09 0.15 0.15 -0.55 8.46 8.12 2jsnA11 ARG 44 HA -0.05 0.02 0.30 -0.75 4.34 3.86 2jsnA11 ARG 44 HB2 -0.06 0.14 0.10 -0.04 1.90 2.04 2jsnA11 ARG 44 HB3 -0.03 0.01 0.20 -0.04 1.80 1.94 2jsnA11 ARG 44 HG2 -0.04 0.01 0.05 -0.04 1.67 1.65 2jsnA11 ARG 44 HG3 -0.07 -0.10 -0.17 -0.04 1.67 1.29 2jsnA11 ARG 44 HD2 -0.01 0.02 0.02 -0.04 3.22 3.20 2jsnA11 ARG 44 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.13 2jsnA11 ASP 45 H -0.07 0.05 -0.23 -0.55 8.40 7.60 2jsnA11 ASP 45 HA -0.01 0.06 0.45 -0.75 4.63 4.37 2jsnA11 ASP 45 HB2 -0.01 0.06 -0.06 -0.04 2.71 2.66 2jsnA11 ASP 45 HB3 -0.04 0.11 -0.03 -0.04 2.70 2.70 2jsnA11 GLY 46 H -0.07 0.60 0.21 -0.55 8.43 8.62 2jsnA11 GLY 46 HA2 0.03 0.12 0.58 -0.51 4.01 4.23 2jsnA11 GLY 46 HA3 0.02 0.01 0.32 -0.51 4.01 3.85 2jsnA11 ILE 47 H -0.10 0.10 0.03 -0.55 8.25 7.73 2jsnA11 ILE 47 HA -0.25 0.01 0.33 -0.75 4.18 3.51 2jsnA11 ILE 47 HB -0.73 0.00 -0.05 -0.04 1.89 1.07 2jsnA11 ILE 47 HG12 -0.21 -0.01 -0.03 -0.04 1.49 1.20 2jsnA11 ILE 47 HG13 -0.80 -0.00 -0.14 -0.04 1.21 0.23 2jsnA11 ILE 47 HG23 -0.78 0.05 -0.13 -0.04 0.93 0.03 2jsnA11 ILE 47 HD13 -0.20 0.01 -0.09 -0.04 0.88 0.55 2jsnA11 ARG 48 H -0.17 0.08 0.12 -0.55 8.46 7.93 2jsnA11 ARG 48 HA -0.09 -0.04 0.40 -0.75 4.34 3.86 2jsnA11 ARG 48 HB2 0.01 -0.02 0.13 -0.04 1.90 1.98 2jsnA11 ARG 48 HB3 0.18 0.08 0.04 -0.04 1.80 2.05 2jsnA11 ARG 48 HG2 -0.01 0.16 0.02 -0.04 1.67 1.80 2jsnA11 ARG 48 HG3 -0.05 -0.12 0.12 -0.04 1.67 1.58 2jsnA11 ARG 48 HD2 0.00 -0.03 0.03 -0.04 3.22 3.19 2jsnA11 ARG 48 HD3 0.01 0.06 0.00 -0.04 3.22 3.25 2jsnA11 VAL 49 H -0.07 0.00 0.10 -0.55 8.24 7.72 2jsnA11 VAL 49 HA -0.02 0.07 0.24 -0.75 4.13 3.66 2jsnA11 VAL 49 HB -0.02 0.15 -0.01 -0.04 2.12 2.20 2jsnA11 VAL 49 HG13 -0.08 -0.03 -0.23 -0.04 0.97 0.59 2jsnA11 VAL 49 HG23 -0.04 -0.01 -0.01 -0.04 0.95 0.85 2jsnA11 GLY 50 H -0.00 0.64 0.22 -0.55 8.43 8.74 2jsnA11 GLY 50 HA2 -0.05 -0.00 0.30 -0.51 4.01 3.76 2jsnA11 GLY 50 HA3 -0.08 0.08 0.42 -0.51 4.01 3.92 2jsnA11 HIS 51 H 0.09 0.21 -0.38 -0.55 8.41 7.79 2jsnA11 HIS 51 HA 0.03 0.14 0.67 -0.75 4.63 4.72 2jsnA11 HIS 51 HB2 -0.12 -0.03 -0.03 -0.04 3.26 3.05 2jsnA11 HIS 51 HB3 0.05 0.01 -0.08 -0.04 3.20 3.14 2jsnA11 HIS 51 HD2 0.04 -0.03 -0.37 -0.04 6.97 6.56 2jsnA11 HIS 51 HE1 -0.04 -0.07 -0.04 -0.04 7.75 7.56 2jsnA11 ALA 52 H 0.17 0.64 0.30 -0.55 8.40 8.97 2jsnA11 ALA 52 HA 0.14 0.18 0.87 -0.75 4.34 4.77 2jsnA11 ALA 52 HB3 0.09 0.03 0.00 -0.04 1.41 1.49 2jsnA11 VAL 53 H 0.12 0.55 0.30 -0.55 8.24 8.66 2jsnA11 VAL 53 HA -0.11 0.06 0.88 -0.75 4.13 4.21 2jsnA11 VAL 53 HB -0.13 -0.04 -0.01 -0.04 2.12 1.89 2jsnA11 VAL 53 HG13 0.02 0.02 -0.02 -0.04 0.97 0.95 2jsnA11 VAL 53 HG23 -0.22 0.01 -0.10 -0.04 0.95 0.60 2jsnA11 LEU 54 H -0.13 0.64 0.48 -0.55 8.37 8.82 2jsnA11 LEU 54 HA 0.02 0.19 0.79 -0.75 4.35 4.60 2jsnA11 LEU 54 HB2 0.04 -0.03 -0.21 -0.04 1.64 1.40 2jsnA11 LEU 54 HB3 0.06 -0.05 -0.10 -0.04 1.64 1.50 2jsnA11 LEU 54 HG 0.06 0.00 -0.01 -0.04 1.64 1.65 2jsnA11 LEU 54 HD13 0.08 0.07 -0.33 -0.04 0.93 0.72 2jsnA11 LEU 54 HD23 0.09 0.01 -0.14 -0.04 0.89 0.81 2jsnA11 ALA 55 H -0.17 0.49 0.36 -0.55 8.40 8.53 2jsnA11 ALA 55 HA -0.05 0.17 0.59 -0.75 4.34 4.29 2jsnA11 ALA 55 HB3 -0.18 -0.01 -0.35 -0.04 1.41 0.83 2jsnA11 ILE 56 H -0.08 0.81 0.18 -0.55 8.25 8.61 2jsnA11 ILE 56 HA -0.08 0.23 0.93 -0.75 4.18 4.51 2jsnA11 ILE 56 HB -0.11 -0.04 0.02 -0.04 1.89 1.72 2jsnA11 ILE 56 HG12 -0.06 0.06 -0.05 -0.04 1.49 1.41 2jsnA11 ILE 56 HG13 -0.09 -0.09 -0.56 -0.04 1.21 0.43 2jsnA11 ILE 56 HG23 0.15 0.03 -0.09 -0.04 0.93 0.98 2jsnA11 ILE 56 HD13 0.01 -0.00 -0.16 -0.04 0.88 0.69 2jsnA11 ASN 57 H -0.00 0.81 0.31 -0.55 8.53 9.10 2jsnA11 ASN 57 HA 0.01 0.02 0.38 -0.75 4.76 4.42 2jsnA11 ASN 57 HB2 0.06 0.04 -0.01 -0.04 2.88 2.94 2jsnA11 ASN 57 HB3 0.07 0.03 0.24 -0.04 2.79 3.09 2jsnA11 ASN 57 HD21 0.34 -0.04 0.01 -0.04 7.03 7.31 2jsnA11 ASN 57 HD22 0.20 0.23 0.11 -0.04 7.74 8.23 2jsnA11 GLY 58 H -0.07 0.06 -0.54 -0.55 8.43 7.33 2jsnA11 GLY 58 HA2 -0.08 -0.03 0.16 -0.51 4.01 3.55 2jsnA11 GLY 58 HA3 -0.00 0.15 0.42 -0.51 4.01 4.06 2jsnA11 MET 59 H -0.01 0.56 -0.41 -0.55 8.47 8.06 2jsnA11 MET 59 HA 0.05 0.07 0.61 -0.75 4.52 4.50 2jsnA11 MET 59 HB2 -0.06 0.08 0.19 -0.04 2.15 2.32 2jsnA11 MET 59 HB3 -0.02 -0.07 0.09 -0.04 2.03 1.99 2jsnA11 MET 59 HG2 0.00 0.14 -0.01 -0.04 2.63 2.72 2jsnA11 MET 59 HG3 -0.02 -0.07 0.04 -0.04 2.56 2.47 2jsnA11 MET 59 HE3 0.02 0.01 -0.01 -0.04 2.10 2.09 2jsnA11 ASP 60 H 0.09 0.15 0.22 -0.55 8.40 8.31 2jsnA11 ASP 60 HA 0.10 0.19 0.68 -0.75 4.63 4.85 2jsnA11 ASP 60 HB2 0.12 -0.03 0.15 -0.04 2.71 2.91 2jsnA11 ASP 60 HB3 0.04 -0.04 0.13 -0.04 2.70 2.79 2jsnA11 VAL 61 H 0.01 0.62 0.20 -0.55 8.24 8.52 2jsnA11 VAL 61 HA -0.01 0.03 0.81 -0.75 4.13 4.21 2jsnA11 VAL 61 HB -0.02 0.04 -0.38 -0.04 2.12 1.72 2jsnA11 VAL 61 HG13 -0.06 -0.06 -0.26 -0.04 0.97 0.54 2jsnA11 VAL 61 HG23 -0.02 -0.02 -0.29 -0.04 0.95 0.58 2jsnA11 ASN 62 H 0.04 0.54 0.01 -0.55 8.53 8.58 2jsnA11 ASN 62 HA 0.04 0.09 0.62 -0.75 4.76 4.75 2jsnA11 ASN 62 HB2 0.03 0.03 0.02 -0.04 2.88 2.93 2jsnA11 ASN 62 HB3 0.09 0.03 0.10 -0.04 2.79 2.98 2jsnA11 ASN 62 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 2jsnA11 ASN 62 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 2jsnA11 GLY 63 H 0.04 0.52 -0.03 -0.55 8.43 8.40 2jsnA11 GLY 63 HA2 0.03 0.04 0.46 -0.51 4.01 4.03 2jsnA11 GLY 63 HA3 0.05 0.16 0.45 -0.51 4.01 4.16 2jsnA11 ARG 64 H 0.05 0.41 0.46 -0.55 8.46 8.83 2jsnA11 ARG 64 HA -0.10 0.10 0.63 -0.75 4.34 4.21 2jsnA11 ARG 64 HB2 -0.25 -0.17 0.05 -0.04 1.90 1.49 2jsnA11 ARG 64 HB3 -0.09 0.05 -0.44 -0.04 1.80 1.28 2jsnA11 ARG 64 HG2 -0.04 0.06 -0.11 -0.04 1.67 1.53 2jsnA11 ARG 64 HG3 -0.23 0.10 -0.02 -0.04 1.67 1.48 2jsnA11 ARG 64 HD2 -0.69 -0.04 -0.05 -0.04 3.22 2.40 2jsnA11 ARG 64 HD3 -0.19 -0.06 -0.04 -0.04 3.22 2.88 2jsnA11 TYR 65 H 0.08 0.53 -0.06 -0.55 8.29 8.30 2jsnA11 TYR 65 HA -0.02 0.14 0.89 -0.75 4.56 4.82 2jsnA11 TYR 65 HB2 -0.02 0.08 0.07 -0.04 3.06 3.15 2jsnA11 TYR 65 HB3 -0.02 0.01 -0.08 -0.04 2.98 2.84 2jsnA11 TYR 65 HD2 -0.01 0.11 -0.16 -0.04 7.15 7.06 2jsnA11 TYR 65 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.78 2jsnA11 THR 66 H 0.03 0.53 0.11 -0.55 8.28 8.40 2jsnA11 THR 66 HA -0.05 0.18 0.59 -0.75 4.39 4.35 2jsnA11 THR 66 HB -0.16 -0.01 0.16 -0.04 4.32 4.27 2jsnA11 THR 66 HG23 -0.38 0.07 -0.06 -0.04 1.22 0.80 2jsnA11 ALA 67 H -0.04 0.22 0.13 -0.55 8.40 8.16 2jsnA11 ALA 67 HA -0.00 0.13 0.49 -0.75 4.34 4.21 2jsnA11 ALA 67 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 2jsnA11 ASP 68 H -0.04 -0.02 -0.14 -0.55 8.40 7.65 2jsnA11 ASP 68 HA -0.01 0.15 0.48 -0.75 4.63 4.50 2jsnA11 ASP 68 HB2 -0.02 0.04 0.07 -0.04 2.71 2.76 2jsnA11 ASP 68 HB3 -0.04 -0.14 0.06 -0.04 2.70 2.54 2jsnA11 GLY 69 H -0.00 -0.13 -0.28 -0.55 8.43 7.47 2jsnA11 GLY 69 HA2 0.05 0.15 0.14 -0.51 4.01 3.83 2jsnA11 GLY 69 HA3 0.00 0.21 0.70 -0.51 4.01 4.41 2jsnA11 LYS 70 H 0.01 -0.08 0.05 -0.55 8.42 7.84 2jsnA11 LYS 70 HA 0.10 0.12 0.55 -0.75 4.32 4.34 2jsnA11 LYS 70 HB2 -0.09 -0.10 0.02 -0.04 1.87 1.67 2jsnA11 LYS 70 HB3 0.14 0.08 -0.06 -0.04 1.79 1.92 2jsnA11 LYS 70 HG2 0.03 -0.06 -0.01 -0.04 1.46 1.38 2jsnA11 LYS 70 HG3 0.20 0.07 -0.02 -0.04 1.46 1.67 2jsnA11 LYS 70 HD2 0.08 0.02 -0.07 -0.04 1.69 1.67 2jsnA11 LYS 70 HD3 0.11 0.05 -0.04 -0.04 1.68 1.75 2jsnA11 LYS 70 HE2 0.17 0.05 -0.05 -0.04 2.99 3.12 2jsnA11 LYS 70 HE3 0.12 -0.07 0.03 -0.04 2.99 3.03 2jsnA11 GLU 71 H 0.12 0.14 0.19 -0.55 8.60 8.50 2jsnA11 GLU 71 HA -0.27 0.27 0.81 -0.75 4.29 4.35 2jsnA11 GLU 71 HB2 0.05 0.11 0.16 -0.04 2.09 2.37 2jsnA11 GLU 71 HB3 -0.01 -0.10 0.16 -0.04 1.99 2.00 2jsnA11 GLU 71 HG2 -0.17 -0.31 -0.03 -0.04 2.34 1.80 2jsnA11 GLU 71 HG3 -0.59 0.24 0.14 -0.04 2.34 2.09 2jsnA11 VAL 72 H -0.20 0.84 0.23 -0.55 8.24 8.56 2jsnA11 VAL 72 HA 0.02 0.04 0.16 -0.75 4.13 3.59 2jsnA11 VAL 72 HB -0.09 0.05 0.02 -0.04 2.12 2.06 2jsnA11 VAL 72 HG13 0.00 0.01 -0.21 -0.04 0.97 0.73 2jsnA11 VAL 72 HG23 -0.07 0.02 -0.41 -0.04 0.95 0.45 2jsnA11 LEU 73 H -0.08 0.15 -0.20 -0.55 8.37 7.70 2jsnA11 LEU 73 HA -0.02 0.11 0.30 -0.75 4.35 3.98 2jsnA11 LEU 73 HB2 -0.05 -0.02 0.02 -0.04 1.64 1.55 2jsnA11 LEU 73 HB3 -0.04 0.07 -0.01 -0.04 1.64 1.63 2jsnA11 LEU 73 HG -0.06 -0.02 -0.02 -0.04 1.64 1.50 2jsnA11 LEU 73 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.88 2jsnA11 LEU 73 HD23 -0.01 0.01 -0.20 -0.04 0.89 0.65 2jsnA11 GLU 74 H -0.01 0.11 -0.35 -0.55 8.60 7.80 2jsnA11 GLU 74 HA -0.02 0.09 0.48 -0.75 4.29 4.09 2jsnA11 GLU 74 HB2 0.01 -0.04 0.08 -0.04 2.09 2.11 2jsnA11 GLU 74 HB3 0.05 0.05 0.12 -0.04 1.99 2.16 2jsnA11 GLU 74 HG2 0.01 0.04 -0.14 -0.04 2.34 2.20 2jsnA11 GLU 74 HG3 -0.00 0.01 0.03 -0.04 2.34 2.33 2jsnA11 TYR 75 H 0.13 0.52 -0.13 -0.55 8.29 8.26 2jsnA11 TYR 75 HA -0.02 0.02 0.22 -0.75 4.56 4.03 2jsnA11 TYR 75 HB2 -0.00 -0.07 -0.09 -0.04 3.06 2.86 2jsnA11 TYR 75 HB3 -0.01 0.05 0.01 -0.04 2.98 2.99 2jsnA11 TYR 75 HD2 0.01 -0.02 -0.14 -0.04 7.15 6.96 2jsnA11 TYR 75 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 2jsnA11 LEU 76 H 0.09 0.50 -0.18 -0.55 8.37 8.23 2jsnA11 LEU 76 HA -0.01 0.16 0.44 -0.75 4.35 4.19 2jsnA11 LEU 76 HB2 -0.01 0.00 -0.02 -0.04 1.64 1.58 2jsnA11 LEU 76 HB3 -0.02 -0.02 -0.08 -0.04 1.64 1.49 2jsnA11 LEU 76 HG 0.19 0.00 -0.07 -0.04 1.64 1.72 2jsnA11 LEU 76 HD13 0.10 -0.03 -0.16 -0.04 0.93 0.80 2jsnA11 LEU 76 HD23 0.26 0.01 -0.15 -0.04 0.89 0.98 2jsnA11 GLY 77 H -0.09 0.29 -0.30 -0.55 8.43 7.78 2jsnA11 GLY 77 HA2 -0.24 -0.01 0.40 -0.51 4.01 3.64 2jsnA11 GLY 77 HA3 -0.12 0.01 0.31 -0.51 4.01 3.70 2jsnA11 ASN 78 H -0.13 0.52 -0.22 -0.55 8.53 8.15 2jsnA11 ASN 78 HA -0.12 -0.02 0.36 -0.75 4.76 4.23 2jsnA11 ASN 78 HB2 -0.10 -0.00 0.06 -0.04 2.88 2.80 2jsnA11 ASN 78 HB3 -0.19 0.17 0.06 -0.04 2.79 2.79 2jsnA11 ASN 78 HD21 -0.19 0.10 -0.13 -0.04 7.03 6.77 2jsnA11 ASN 78 HD22 -0.12 -0.03 -0.12 -0.04 7.74 7.43 2jsnA11 PRO 79 HA -0.39 0.16 0.28 -0.51 4.44 3.98 2jsnA11 PRO 79 HB2 -0.21 0.00 0.02 -0.04 2.28 2.05 2jsnA11 PRO 79 HB3 -0.07 0.06 0.11 -0.04 2.02 2.08 2jsnA11 PRO 79 HG2 -0.12 -0.04 0.11 -0.04 2.03 1.94 2jsnA11 PRO 79 HG3 -0.05 0.03 0.10 -0.04 2.03 2.07 2jsnA11 PRO 79 HD2 -0.11 0.00 0.23 -0.04 3.68 3.76 2jsnA11 PRO 79 HD3 -0.11 0.30 0.28 -0.04 3.65 4.08 2jsnA11 ALA 80 H -0.24 0.10 -0.19 -0.55 8.40 7.53 2jsnA11 ALA 80 HA -0.23 0.04 0.15 -0.75 4.34 3.55 2jsnA11 ALA 80 HB3 -0.09 0.00 0.06 -0.04 1.41 1.34 2jsnA11 ASN 81 H -0.35 0.32 -0.87 -0.55 8.53 7.08 2jsnA11 ASN 81 HA -0.06 0.10 0.72 -0.75 4.76 4.76 2jsnA11 ASN 81 HB2 -0.15 -0.00 0.12 -0.04 2.88 2.81 2jsnA11 ASN 81 HB3 -0.14 -0.05 -0.09 -0.04 2.79 2.46 2jsnA11 ASN 81 HD21 -0.26 -0.04 -0.02 -0.04 7.03 6.67 2jsnA11 ASN 81 HD22 -0.53 0.55 0.07 -0.04 7.74 7.79 2jsnA11 TYR 82 H -0.26 0.23 0.00 -0.55 8.29 7.71 2jsnA11 TYR 82 HA 0.17 0.03 0.35 -0.75 4.56 4.36 2jsnA11 TYR 82 HB2 0.02 -0.00 0.14 -0.04 3.06 3.18 2jsnA11 TYR 82 HB3 0.04 -0.23 0.16 -0.04 2.98 2.91 2jsnA11 TYR 82 HD2 0.08 -0.09 0.09 -0.04 7.15 7.18 2jsnA11 TYR 82 HE2 0.03 -0.07 -0.02 -0.04 6.85 6.75 2jsnA11 PRO 83 HA 0.04 0.20 0.53 -0.51 4.44 4.70 2jsnA11 PRO 83 HB2 0.04 -0.03 0.01 -0.04 2.28 2.26 2jsnA11 PRO 83 HB3 0.04 -0.02 0.09 -0.04 2.02 2.09 2jsnA11 PRO 83 HG2 0.06 0.03 0.08 -0.04 2.03 2.15 2jsnA11 PRO 83 HG3 0.06 -0.01 0.05 -0.04 2.03 2.10 2jsnA11 PRO 83 HD2 0.12 0.03 -0.23 -0.04 3.68 3.57 2jsnA11 PRO 83 HD3 0.17 0.05 0.10 -0.04 3.65 3.94 2jsnA11 VAL 84 H 0.03 0.62 0.43 -0.55 8.24 8.78 2jsnA11 VAL 84 HA 0.09 0.06 0.89 -0.75 4.13 4.42 2jsnA11 VAL 84 HB 0.17 -0.10 -0.05 -0.04 2.12 2.10 2jsnA11 VAL 84 HG13 0.13 0.07 -0.25 -0.04 0.97 0.87 2jsnA11 VAL 84 HG23 0.18 0.02 -0.06 -0.04 0.95 1.05 2jsnA11 SER 85 H 0.04 0.14 0.26 -0.55 8.46 8.35 2jsnA11 SER 85 HA -0.08 0.23 1.14 -0.75 4.49 5.03 2jsnA11 SER 85 HB2 -0.02 -0.14 0.15 -0.04 3.95 3.90 2jsnA11 SER 85 HB3 -0.07 0.08 0.07 -0.04 3.93 3.97 2jsnA11 ILE 86 H -0.10 0.82 0.40 -0.55 8.25 8.81 2jsnA11 ILE 86 HA -0.18 0.19 1.02 -0.75 4.18 4.46 2jsnA11 ILE 86 HB 0.00 -0.06 -0.07 -0.04 1.89 1.73 2jsnA11 ILE 86 HG12 0.25 0.00 -0.40 -0.04 1.49 1.30 2jsnA11 ILE 86 HG13 0.38 0.01 -0.19 -0.04 1.21 1.37 2jsnA11 ILE 86 HG23 -0.84 0.02 -0.07 -0.04 0.93 -0.01 2jsnA11 ILE 86 HD13 0.10 0.04 -0.21 -0.04 0.88 0.77 2jsnA11 ARG 87 H -0.34 0.75 0.39 -0.55 8.46 8.71 2jsnA11 ARG 87 HA -0.13 0.24 1.08 -0.75 4.34 4.78 2jsnA11 ARG 87 HB2 -0.22 -0.10 0.06 -0.04 1.90 1.59 2jsnA11 ARG 87 HB3 -0.13 0.12 0.16 -0.04 1.80 1.91 2jsnA11 ARG 87 HG2 -0.20 0.07 -0.18 -0.04 1.67 1.32 2jsnA11 ARG 87 HG3 -0.29 -0.12 -0.25 -0.04 1.67 0.98 2jsnA11 ARG 87 HD2 -0.48 -0.04 -0.12 -0.04 3.22 2.55 2jsnA11 ARG 87 HD3 -0.92 -0.00 -0.10 -0.04 3.22 2.16 2jsnA11 PHE 88 H 0.13 0.73 0.38 -0.55 8.34 9.03 2jsnA11 PHE 88 HA 0.04 0.17 1.03 -0.75 4.62 5.10 2jsnA11 PHE 88 HB2 -0.05 -0.10 -0.11 -0.04 3.15 2.84 2jsnA11 PHE 88 HB3 0.05 0.11 -0.04 -0.04 3.06 3.14 2jsnA11 PHE 88 HD2 0.01 0.05 -0.44 -0.04 7.28 6.86 2jsnA11 PHE 88 HE2 0.15 -0.00 -0.22 -0.04 7.38 7.27 2jsnA11 PHE 88 HZ 0.18 0.02 -0.18 -0.04 7.32 7.30 2jsnA11 GLY 89 H 0.29 0.70 0.32 -0.55 8.43 9.19 2jsnA11 GLY 89 HA2 0.22 -0.03 0.35 -0.51 4.01 4.04 2jsnA11 GLY 89 HA3 0.15 0.13 0.56 -0.51 4.01 4.34 2jsnA11 ARG 90 H 0.12 0.39 0.21 -0.55 8.46 8.63 2jsnA11 ARG 90 HA -0.01 0.08 0.71 -0.75 4.34 4.37 2jsnA11 ARG 90 HB2 0.04 0.09 0.17 -0.04 1.90 2.16 2jsnA11 ARG 90 HB3 -0.01 -0.02 0.19 -0.04 1.80 1.93 2jsnA11 ARG 90 HG2 0.08 -0.04 0.01 -0.04 1.67 1.68 2jsnA11 ARG 90 HG3 0.03 0.06 0.12 -0.04 1.67 1.83 2jsnA11 ARG 90 HD2 -0.12 -0.02 0.03 -0.04 3.22 3.07 2jsnA11 ARG 90 HD3 -0.06 -0.09 -0.14 -0.04 3.22 2.90 2jsnA11 PRO 91 HA 0.05 0.08 0.36 -0.51 4.44 4.42 2jsnA11 PRO 91 HB2 0.04 -0.00 0.04 -0.04 2.28 2.32 2jsnA11 PRO 91 HB3 0.04 0.03 0.12 -0.04 2.02 2.18 2jsnA11 PRO 91 HG2 0.00 -0.02 0.09 -0.04 2.03 2.06 2jsnA11 PRO 91 HG3 -0.01 0.08 0.12 -0.04 2.03 2.17 2jsnA11 PRO 91 HD2 -0.04 0.06 0.28 -0.04 3.68 3.95 2jsnA11 PRO 91 HD3 -0.04 0.25 0.34 -0.04 3.65 4.16 2jsnA11 ARG 92 H 0.01 0.19 -0.23 -0.55 8.46 7.88 2jsnA11 ARG 92 HA 0.02 0.18 0.55 -0.75 4.34 4.32 2jsnA11 ARG 92 HB2 0.01 -0.06 -0.01 -0.04 1.90 1.80 2jsnA11 ARG 92 HB3 0.01 -0.00 -0.03 -0.04 1.80 1.74 2jsnA11 ARG 92 HG2 0.02 0.11 -0.24 -0.04 1.67 1.52 2jsnA11 ARG 92 HG3 0.01 -0.06 -0.05 -0.04 1.67 1.53 2jsnA11 ARG 92 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 2jsnA11 ARG 92 HD3 0.01 -0.05 0.04 -0.04 3.22 3.18 2jsnA11 LEU 93 H 0.01 0.37 0.16 -0.55 8.37 8.36 2jsnA11 LEU 93 HA 0.01 0.11 0.76 -0.75 4.35 4.48 2jsnA11 LEU 93 HB2 -0.01 0.13 0.01 -0.04 1.64 1.73 2jsnA11 LEU 93 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 2jsnA11 LEU 93 HG -0.00 -0.04 0.00 -0.04 1.64 1.56 2jsnA11 LEU 93 HD13 0.04 0.03 0.17 -0.04 0.93 1.13 2jsnA11 LEU 93 HD23 0.02 0.02 -0.24 -0.04 0.89 0.65 2jsnA11 THR 94 H 0.01 0.15 0.13 -0.55 8.28 8.02 2jsnA11 THR 94 HA 0.00 0.01 0.45 -0.75 4.39 4.09 2jsnA11 THR 94 HB 0.00 0.03 0.01 -0.04 4.32 4.32 2jsnA11 THR 94 HG23 0.01 0.01 0.05 -0.04 1.22 1.24 2jsnA11 SER 95 H -0.00 0.12 0.22 -0.55 8.46 8.25 2jsnA11 SER 95 HA -0.01 0.01 0.33 -0.75 4.49 4.07 2jsnA11 SER 95 HB2 -0.01 0.12 -0.08 -0.04 3.95 3.94 2jsnA11 SER 95 HB3 -0.01 0.00 0.17 -0.04 3.93 4.05 2jsnA11 ASN 96 H -0.01 0.37 -0.49 -0.55 8.53 7.85 2jsnA11 ASN 96 HA -0.02 0.16 0.49 -0.75 4.76 4.64 2jsnA11 ASN 96 HB2 -0.03 0.09 -0.21 -0.04 2.88 2.69 2jsnA11 ASN 96 HB3 -0.02 -0.04 -0.22 -0.04 2.79 2.46 2jsnA11 ASN 96 HD21 -0.03 -0.03 -0.01 -0.04 7.03 6.93 2jsnA11 ASN 96 HD22 -0.06 0.01 -0.01 -0.04 7.74 7.64