============================================================================= 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 -26.399 3.916 -6.098 -99.200 -91.000 HIS 4 0.900 -29.962 -1.947 -0.840 -99.200 -91.000 HIS 5 0.900 -33.722 -1.435 -3.108 -99.200 -91.000 HIS 6 0.900 -31.359 4.807 -7.600 -99.200 -91.000 HIS 7 0.900 -35.711 6.291 -2.808 -99.200 -91.000 HIS 8 0.900 -28.557 1.151 2.498 -99.200 -91.000 TYR 12 0.840 -18.255 12.587 -0.676 -99.200 -91.000 PHE 22 1.000 -3.831 -4.166 -8.071 -99.200 -91.000 TYR 24 0.840 2.594 -7.586 -9.348 -99.200 -91.000 HIS 33 0.900 8.693 7.064 1.642 -99.200 -91.000 PHE 41 1.000 3.235 5.023 -14.216 -99.200 -91.000 HIS 51 0.900 -4.665 5.105 -2.307 -99.200 -91.000 TYR 65 0.840 10.539 -6.559 6.834 -99.200 -91.000 TYR 75 0.840 4.135 -13.738 -0.401 -99.200 -91.000 TYR 82 0.840 5.109 -11.731 -12.127 -99.200 -91.000 PHE 88 1.000 -5.298 -0.417 -3.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsnA10 MET 1 HA 0.29 -0.08 0.22 -0.75 4.52 4.20 2jsnA10 MET 1 HB2 0.09 -0.01 0.03 -0.04 2.15 2.21 2jsnA10 MET 1 HB3 0.23 0.00 -0.06 -0.04 2.03 2.15 2jsnA10 MET 1 HG2 0.23 -0.00 0.04 -0.04 2.63 2.86 2jsnA10 MET 1 HG3 0.08 -0.01 0.04 -0.04 2.56 2.63 2jsnA10 MET 1 HE3 0.02 -0.00 0.01 -0.04 2.10 2.08 2jsnA10 GLY 2 H 0.20 0.23 0.14 -0.55 8.43 8.45 2jsnA10 GLY 2 HA2 0.14 0.08 0.31 -0.51 4.01 4.02 2jsnA10 GLY 2 HA3 0.08 0.10 0.36 -0.51 4.01 4.04 2jsnA10 HIS 3 H 0.20 0.19 0.03 -0.55 8.41 8.29 2jsnA10 HIS 3 HA 0.09 0.24 0.33 -0.75 4.63 4.54 2jsnA10 HIS 3 HB2 0.07 -0.05 -0.05 -0.04 3.26 3.20 2jsnA10 HIS 3 HB3 0.05 -0.00 0.05 -0.04 3.20 3.26 2jsnA10 HIS 3 HD2 0.05 0.01 -0.26 -0.04 6.97 6.73 2jsnA10 HIS 3 HE1 0.08 0.01 0.09 -0.04 7.75 7.89 2jsnA10 HIS 4 H 0.24 0.44 -0.66 -0.55 8.41 7.90 2jsnA10 HIS 4 HA -0.06 0.05 0.46 -0.75 4.63 4.32 2jsnA10 HIS 4 HB2 -0.19 -0.01 0.04 -0.04 3.26 3.06 2jsnA10 HIS 4 HB3 -0.15 -0.01 -0.00 -0.04 3.20 3.00 2jsnA10 HIS 4 HD2 -0.81 -0.03 -0.11 -0.04 6.97 5.98 2jsnA10 HIS 4 HE1 -0.94 0.00 0.03 -0.04 7.75 6.80 2jsnA10 HIS 5 H -0.42 0.27 -0.10 -0.55 8.41 7.61 2jsnA10 HIS 5 HA -0.36 0.13 0.60 -0.75 4.63 4.24 2jsnA10 HIS 5 HB2 -0.55 0.03 -0.10 -0.04 3.26 2.60 2jsnA10 HIS 5 HB3 -0.18 -0.11 -0.03 -0.04 3.20 2.84 2jsnA10 HIS 5 HD2 -0.04 0.02 -0.05 -0.04 6.97 6.85 2jsnA10 HIS 5 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 2jsnA10 HIS 6 H -0.43 0.16 0.10 -0.55 8.41 7.69 2jsnA10 HIS 6 HA 0.04 0.29 0.49 -0.75 4.63 4.70 2jsnA10 HIS 6 HB2 -0.49 -0.03 0.07 -0.04 3.26 2.78 2jsnA10 HIS 6 HB3 -0.16 0.02 0.07 -0.04 3.20 3.08 2jsnA10 HIS 6 HD2 -0.12 -0.01 0.05 -0.04 6.97 6.84 2jsnA10 HIS 6 HE1 -0.04 0.03 0.02 -0.04 7.75 7.71 2jsnA10 HIS 7 H -0.09 0.05 -0.23 -0.55 8.41 7.59 2jsnA10 HIS 7 HA 0.07 0.14 0.44 -0.75 4.63 4.52 2jsnA10 HIS 7 HB2 0.06 -0.00 0.10 -0.04 3.26 3.38 2jsnA10 HIS 7 HB3 0.05 0.04 0.13 -0.04 3.20 3.38 2jsnA10 HIS 7 HD2 0.04 0.05 -0.07 -0.04 6.97 6.94 2jsnA10 HIS 7 HE1 0.04 0.01 0.00 -0.04 7.75 7.76 2jsnA10 HIS 8 H 0.12 0.50 -0.67 -0.55 8.41 7.81 2jsnA10 HIS 8 HA 0.07 0.06 0.47 -0.75 4.63 4.48 2jsnA10 HIS 8 HB2 0.06 0.02 -0.09 -0.04 3.26 3.22 2jsnA10 HIS 8 HB3 -0.00 0.11 0.07 -0.04 3.20 3.34 2jsnA10 HIS 8 HD2 0.12 0.05 -0.20 -0.04 6.97 6.90 2jsnA10 HIS 8 HE1 0.05 0.02 0.04 -0.04 7.75 7.82 2jsnA10 LEU 9 H 0.15 0.48 0.17 -0.55 8.37 8.62 2jsnA10 LEU 9 HA -0.03 0.11 0.62 -0.75 4.35 4.30 2jsnA10 LEU 9 HB2 0.11 0.08 -0.24 -0.04 1.64 1.55 2jsnA10 LEU 9 HB3 0.18 -0.06 -0.30 -0.04 1.64 1.42 2jsnA10 LEU 9 HG -0.08 -0.03 -0.36 -0.04 1.64 1.14 2jsnA10 LEU 9 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 2jsnA10 LEU 9 HD23 0.08 -0.04 -0.19 -0.04 0.89 0.70 2jsnA10 ASP 10 H -0.12 0.10 0.21 -0.55 8.40 8.04 2jsnA10 ASP 10 HA -0.87 0.15 0.85 -0.75 4.63 4.00 2jsnA10 ASP 10 HB2 -0.10 0.11 0.00 -0.04 2.71 2.68 2jsnA10 ASP 10 HB3 -0.09 -0.01 0.10 -0.04 2.70 2.66 2jsnA10 SER 11 H -0.07 0.21 0.30 -0.55 8.46 8.35 2jsnA10 SER 11 HA -0.00 0.08 0.34 -0.75 4.49 4.15 2jsnA10 SER 11 HB2 0.04 -0.02 -0.06 -0.04 3.95 3.88 2jsnA10 SER 11 HB3 0.10 -0.05 0.11 -0.04 3.93 4.05 2jsnA10 TYR 12 H 0.06 0.11 0.10 -0.55 8.29 8.01 2jsnA10 TYR 12 HA -0.00 -0.00 0.41 -0.75 4.56 4.21 2jsnA10 TYR 12 HB2 -0.01 -0.06 -0.25 -0.04 3.06 2.70 2jsnA10 TYR 12 HB3 -0.01 0.07 0.12 -0.04 2.98 3.11 2jsnA10 TYR 12 HD2 -0.00 -0.01 -0.06 -0.04 7.15 7.03 2jsnA10 TYR 12 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.78 2jsnA10 ALA 13 H -0.20 0.26 0.16 -0.55 8.40 8.06 2jsnA10 ALA 13 HA 0.01 0.15 0.55 -0.75 4.34 4.30 2jsnA10 ALA 13 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 2jsnA10 PRO 14 HA -0.04 0.00 0.46 -0.51 4.44 4.35 2jsnA10 PRO 14 HB2 -0.01 0.05 0.06 -0.04 2.28 2.33 2jsnA10 PRO 14 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.09 2jsnA10 PRO 14 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 2jsnA10 PRO 14 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 2jsnA10 PRO 14 HD2 -0.00 0.14 0.22 -0.04 3.68 4.00 2jsnA10 PRO 14 HD3 0.03 0.14 0.15 -0.04 3.65 3.93 2jsnA10 ARG 15 H -0.04 0.10 0.12 -0.55 8.46 8.09 2jsnA10 ARG 15 HA -0.05 0.20 0.71 -0.75 4.34 4.44 2jsnA10 ARG 15 HB2 -0.05 0.04 0.17 -0.04 1.90 2.02 2jsnA10 ARG 15 HB3 -0.06 0.12 -0.09 -0.04 1.80 1.73 2jsnA10 ARG 15 HG2 -0.10 0.04 0.00 -0.04 1.67 1.58 2jsnA10 ARG 15 HG3 -0.04 -0.05 0.02 -0.04 1.67 1.57 2jsnA10 ARG 15 HD2 -0.03 0.02 0.02 -0.04 3.22 3.19 2jsnA10 ARG 15 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 2jsnA10 ALA 16 H -0.02 0.13 0.08 -0.55 8.40 8.04 2jsnA10 ALA 16 HA 0.03 0.09 0.57 -0.75 4.34 4.27 2jsnA10 ALA 16 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 2jsnA10 GLU 17 H -0.06 0.15 -0.31 -0.55 8.60 7.84 2jsnA10 GLU 17 HA -0.11 0.18 0.81 -0.75 4.29 4.41 2jsnA10 GLU 17 HB2 -0.11 0.07 0.06 -0.04 2.09 2.06 2jsnA10 GLU 17 HB3 -0.04 0.02 -0.08 -0.04 1.99 1.85 2jsnA10 GLU 17 HG2 -0.04 -0.13 -0.09 -0.04 2.34 2.04 2jsnA10 GLU 17 HG3 -0.08 0.02 -0.16 -0.04 2.34 2.09 2jsnA10 ALA 18 H -0.42 0.75 0.42 -0.55 8.40 8.60 2jsnA10 ALA 18 HA -0.24 0.11 0.63 -0.75 4.34 4.08 2jsnA10 ALA 18 HB3 -0.32 0.02 -0.04 -0.04 1.41 1.03 2jsnA10 GLU 19 H -0.29 0.29 0.21 -0.55 8.60 8.26 2jsnA10 GLU 19 HA -0.41 0.26 1.08 -0.75 4.29 4.47 2jsnA10 GLU 19 HB2 -0.19 -0.02 -0.21 -0.04 2.09 1.63 2jsnA10 GLU 19 HB3 -0.15 0.00 0.03 -0.04 1.99 1.83 2jsnA10 GLU 19 HG2 -0.12 -0.00 -0.19 -0.04 2.34 1.99 2jsnA10 GLU 19 HG3 -0.12 0.01 -0.24 -0.04 2.34 1.95 2jsnA10 LYS 20 H -0.18 0.66 0.38 -0.55 8.42 8.71 2jsnA10 LYS 20 HA -0.23 0.11 0.77 -0.75 4.32 4.21 2jsnA10 LYS 20 HB2 -0.57 -0.04 -0.04 -0.04 1.87 1.18 2jsnA10 LYS 20 HB3 -0.56 0.13 0.07 -0.04 1.79 1.38 2jsnA10 LYS 20 HG2 -0.09 0.11 0.02 -0.04 1.46 1.46 2jsnA10 LYS 20 HG3 0.02 -0.11 -0.45 -0.04 1.46 0.88 2jsnA10 LYS 20 HD2 0.16 0.01 -0.08 -0.04 1.69 1.73 2jsnA10 LYS 20 HD3 0.32 -0.09 -0.08 -0.04 1.68 1.79 2jsnA10 LYS 20 HE2 0.12 -0.07 -0.11 -0.04 2.99 2.90 2jsnA10 LYS 20 HE3 -0.06 0.09 0.01 -0.04 2.99 2.99 2jsnA10 THR 21 H -0.29 0.15 0.22 -0.55 8.28 7.81 2jsnA10 THR 21 HA -0.19 0.19 1.03 -0.75 4.39 4.67 2jsnA10 THR 21 HB -0.10 0.08 0.07 -0.04 4.32 4.34 2jsnA10 THR 21 HG23 -0.08 -0.00 0.02 -0.04 1.22 1.11 2jsnA10 PHE 22 H -0.04 0.69 0.38 -0.55 8.34 8.81 2jsnA10 PHE 22 HA -0.12 0.12 0.66 -0.75 4.62 4.53 2jsnA10 PHE 22 HB2 -0.20 -0.01 -0.09 -0.04 3.15 2.80 2jsnA10 PHE 22 HB3 -0.31 0.07 0.11 -0.04 3.06 2.89 2jsnA10 PHE 22 HD2 -0.00 0.01 -0.05 -0.04 7.28 7.20 2jsnA10 PHE 22 HE2 0.10 -0.06 -0.05 -0.04 7.38 7.33 2jsnA10 PHE 22 HZ 0.04 -0.08 -0.08 -0.04 7.32 7.16 2jsnA10 SER 23 H -0.19 0.38 0.21 -0.55 8.46 8.31 2jsnA10 SER 23 HA -0.36 0.36 0.27 -0.75 4.49 4.01 2jsnA10 SER 23 HB2 -0.09 -0.04 -0.07 -0.04 3.95 3.71 2jsnA10 SER 23 HB3 -0.07 -0.00 0.05 -0.04 3.93 3.87 2jsnA10 TYR 24 H -0.35 0.22 0.09 -0.55 8.29 7.69 2jsnA10 TYR 24 HA -0.26 0.24 0.50 -0.75 4.56 4.29 2jsnA10 TYR 24 HB2 -1.95 0.03 -0.00 -0.04 3.06 1.09 2jsnA10 TYR 24 HB3 -0.62 -0.01 0.06 -0.04 2.98 2.36 2jsnA10 TYR 24 HD2 -0.25 0.11 -0.02 -0.04 7.15 6.95 2jsnA10 TYR 24 HE2 -0.08 0.01 -0.12 -0.04 6.85 6.61 2jsnA10 PRO 25 HA 0.00 0.17 0.41 -0.51 4.44 4.51 2jsnA10 PRO 25 HB2 0.02 -0.03 0.07 -0.04 2.28 2.30 2jsnA10 PRO 25 HB3 0.03 0.08 0.15 -0.04 2.02 2.24 2jsnA10 PRO 25 HG2 0.03 -0.06 0.14 -0.04 2.03 2.11 2jsnA10 PRO 25 HG3 0.06 0.07 0.13 -0.04 2.03 2.24 2jsnA10 PRO 25 HD2 0.06 0.14 0.49 -0.04 3.68 4.33 2jsnA10 PRO 25 HD3 0.13 0.13 0.17 -0.04 3.65 4.03 2jsnA10 LEU 26 H -0.01 0.21 -0.11 -0.55 8.37 7.91 2jsnA10 LEU 26 HA -0.01 0.02 0.20 -0.75 4.35 3.81 2jsnA10 LEU 26 HB2 -0.10 -0.08 -0.59 -0.04 1.64 0.84 2jsnA10 LEU 26 HB3 -0.09 0.16 -0.03 -0.04 1.64 1.64 2jsnA10 LEU 26 HG -0.04 -0.02 -0.09 -0.04 1.64 1.45 2jsnA10 LEU 26 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 2jsnA10 LEU 26 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.74 2jsnA10 ASP 27 H 0.02 -0.04 -0.47 -0.55 8.40 7.36 2jsnA10 ASP 27 HA 0.07 -0.03 0.24 -0.75 4.63 4.15 2jsnA10 ASP 27 HB2 0.05 -0.06 0.01 -0.04 2.71 2.66 2jsnA10 ASP 27 HB3 0.03 0.12 0.06 -0.04 2.70 2.86 2jsnA10 LEU 28 H 0.04 0.43 0.02 -0.55 8.37 8.31 2jsnA10 LEU 28 HA -0.04 0.13 0.68 -0.75 4.35 4.36 2jsnA10 LEU 28 HB2 -0.15 0.14 -0.08 -0.04 1.64 1.50 2jsnA10 LEU 28 HB3 -0.05 0.10 0.03 -0.04 1.64 1.68 2jsnA10 LEU 28 HG -0.11 -0.07 -0.24 -0.04 1.64 1.17 2jsnA10 LEU 28 HD13 -0.41 0.03 -0.01 -0.04 0.93 0.51 2jsnA10 LEU 28 HD23 -0.81 0.01 -0.05 -0.04 0.89 -0.01 2jsnA10 LEU 29 H -0.02 0.57 0.29 -0.55 8.37 8.66 2jsnA10 LEU 29 HA -0.04 0.16 0.81 -0.75 4.35 4.53 2jsnA10 LEU 29 HB2 0.03 0.06 -0.23 -0.04 1.64 1.45 2jsnA10 LEU 29 HB3 0.08 -0.11 -0.01 -0.04 1.64 1.56 2jsnA10 LEU 29 HG -0.02 0.01 -0.24 -0.04 1.64 1.35 2jsnA10 LEU 29 HD13 -0.05 -0.01 0.09 -0.04 0.93 0.92 2jsnA10 LEU 29 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.71 2jsnA10 LEU 30 H -0.06 0.32 0.22 -0.55 8.37 8.30 2jsnA10 LEU 30 HA -0.04 0.15 0.94 -0.75 4.35 4.65 2jsnA10 LEU 30 HB2 -0.05 0.00 -0.03 -0.04 1.64 1.52 2jsnA10 LEU 30 HB3 -0.02 -0.00 -0.13 -0.04 1.64 1.45 2jsnA10 LEU 30 HG -0.03 0.02 -0.31 -0.04 1.64 1.28 2jsnA10 LEU 30 HD13 -0.09 0.03 -0.29 -0.04 0.93 0.54 2jsnA10 LEU 30 HD23 0.06 0.00 -0.19 -0.04 0.89 0.72 2jsnA10 LYS 31 H -0.01 0.63 0.29 -0.55 8.42 8.78 2jsnA10 LYS 31 HA -0.01 0.10 0.74 -0.75 4.32 4.39 2jsnA10 LYS 31 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 2jsnA10 LYS 31 HB3 -0.02 0.04 -0.19 -0.04 1.79 1.58 2jsnA10 LYS 31 HG2 -0.02 0.01 -0.12 -0.04 1.46 1.29 2jsnA10 LYS 31 HG3 -0.01 0.02 -0.08 -0.04 1.46 1.35 2jsnA10 LYS 31 HD2 0.04 -0.06 -0.61 -0.04 1.69 1.01 2jsnA10 LYS 31 HD3 0.01 0.06 -0.16 -0.04 1.68 1.55 2jsnA10 LYS 31 HE2 -0.07 0.01 -0.14 -0.04 2.99 2.74 2jsnA10 LYS 31 HE3 -0.13 -0.02 -0.13 -0.04 2.99 2.66 2jsnA10 LEU 32 H 0.00 0.13 0.17 -0.55 8.37 8.13 2jsnA10 LEU 32 HA -0.00 0.25 0.73 -0.75 4.35 4.57 2jsnA10 LEU 32 HB2 -0.03 -0.03 0.11 -0.04 1.64 1.65 2jsnA10 LEU 32 HB3 -0.00 -0.02 0.19 -0.04 1.64 1.77 2jsnA10 LEU 32 HG -0.02 -0.04 -0.21 -0.04 1.64 1.34 2jsnA10 LEU 32 HD13 -0.09 0.02 -0.05 -0.04 0.93 0.78 2jsnA10 LEU 32 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.82 2jsnA10 HIS 33 H 0.04 0.74 0.28 -0.55 8.41 8.92 2jsnA10 HIS 33 HA -0.02 0.02 0.42 -0.75 4.63 4.30 2jsnA10 HIS 33 HB2 -0.01 0.11 -0.12 -0.04 3.26 3.20 2jsnA10 HIS 33 HB3 -0.01 0.03 -0.10 -0.04 3.20 3.08 2jsnA10 HIS 33 HD2 -0.01 0.04 -0.19 -0.04 6.97 6.77 2jsnA10 HIS 33 HE1 -0.01 0.00 0.01 -0.04 7.75 7.72 2jsnA10 ASP 34 H -0.60 0.17 0.12 -0.55 8.40 7.54 2jsnA10 ASP 34 HA -0.23 0.04 0.35 -0.75 4.63 4.04 2jsnA10 ASP 34 HB2 -0.27 -0.01 0.01 -0.04 2.71 2.40 2jsnA10 ASP 34 HB3 -0.02 0.13 -0.06 -0.04 2.70 2.71 2jsnA10 GLU 35 H -0.11 0.02 -0.23 -0.55 8.60 7.73 2jsnA10 GLU 35 HA -0.11 -0.02 0.24 -0.75 4.29 3.64 2jsnA10 GLU 35 HB2 -0.05 0.16 -0.00 -0.04 2.09 2.16 2jsnA10 GLU 35 HB3 -0.07 -0.01 0.19 -0.04 1.99 2.05 2jsnA10 GLU 35 HG2 -0.06 -0.06 -0.18 -0.04 2.34 2.00 2jsnA10 GLU 35 HG3 -0.02 0.04 -0.03 -0.04 2.34 2.29 2jsnA10 ARG 36 H -0.05 0.42 -0.60 -0.55 8.46 7.68 2jsnA10 ARG 36 HA -0.06 -0.03 0.61 -0.75 4.34 4.12 2jsnA10 ARG 36 HB2 0.02 0.11 0.02 -0.04 1.90 2.01 2jsnA10 ARG 36 HB3 0.02 -0.01 0.16 -0.04 1.80 1.93 2jsnA10 ARG 36 HG2 -0.01 -0.07 0.05 -0.04 1.67 1.61 2jsnA10 ARG 36 HG3 -0.02 0.10 -0.19 -0.04 1.67 1.53 2jsnA10 ARG 36 HD2 0.03 0.03 0.06 -0.04 3.22 3.30 2jsnA10 ARG 36 HD3 0.02 -0.03 0.04 -0.04 3.22 3.21 2jsnA10 VAL 37 H 0.01 0.29 0.13 -0.55 8.24 8.13 2jsnA10 VAL 37 HA 0.02 0.25 0.86 -0.75 4.13 4.50 2jsnA10 VAL 37 HB 0.01 0.00 -0.13 -0.04 2.12 1.96 2jsnA10 VAL 37 HG13 -0.03 -0.04 -0.26 -0.04 0.97 0.61 2jsnA10 VAL 37 HG23 0.03 0.01 -0.12 -0.04 0.95 0.84 2jsnA10 LEU 38 H 0.02 0.66 0.29 -0.55 8.37 8.80 2jsnA10 LEU 38 HA 0.03 0.34 0.88 -0.75 4.35 4.85 2jsnA10 LEU 38 HB2 -0.01 -0.06 -0.09 -0.04 1.64 1.43 2jsnA10 LEU 38 HB3 -0.01 0.05 -0.15 -0.04 1.64 1.49 2jsnA10 LEU 38 HG 0.08 -0.07 -0.20 -0.04 1.64 1.41 2jsnA10 LEU 38 HD13 -0.01 0.02 -0.07 -0.04 0.93 0.82 2jsnA10 LEU 38 HD23 0.07 0.05 -0.28 -0.04 0.89 0.69 2jsnA10 VAL 39 H -0.02 0.66 0.19 -0.55 8.24 8.52 2jsnA10 VAL 39 HA -0.08 0.08 0.73 -0.75 4.13 4.10 2jsnA10 VAL 39 HB -0.13 -0.14 0.17 -0.04 2.12 1.98 2jsnA10 VAL 39 HG13 -0.21 -0.00 -0.07 -0.04 0.97 0.64 2jsnA10 VAL 39 HG23 -0.32 0.06 -0.02 -0.04 0.95 0.63 2jsnA10 ALA 40 H -0.04 0.67 0.48 -0.55 8.40 8.97 2jsnA10 ALA 40 HA -0.01 0.13 0.61 -0.75 4.34 4.31 2jsnA10 ALA 40 HB3 0.00 -0.01 -0.16 -0.04 1.41 1.20 2jsnA10 PHE 41 H 0.03 0.44 0.30 -0.55 8.34 8.56 2jsnA10 PHE 41 HA -0.06 0.12 0.60 -0.75 4.62 4.52 2jsnA10 PHE 41 HB2 -0.05 0.09 -0.26 -0.04 3.15 2.89 2jsnA10 PHE 41 HB3 -0.05 -0.03 -0.12 -0.04 3.06 2.82 2jsnA10 PHE 41 HD2 -0.04 0.06 -0.07 -0.04 7.28 7.19 2jsnA10 PHE 41 HE2 -0.02 0.02 -0.00 -0.04 7.38 7.33 2jsnA10 PHE 41 HZ -0.02 0.01 0.00 -0.04 7.32 7.27 2jsnA10 GLY 42 H -1.12 0.18 0.12 -0.55 8.43 7.06 2jsnA10 GLY 42 HA2 -0.40 0.05 0.33 -0.51 4.01 3.48 2jsnA10 GLY 42 HA3 -0.16 0.32 0.59 -0.51 4.01 4.25 2jsnA10 GLN 43 H -0.25 0.02 -0.25 -0.55 8.47 7.44 2jsnA10 GLN 43 HA -0.17 0.04 0.38 -0.75 4.36 3.86 2jsnA10 GLN 43 HB2 -0.15 -0.06 -0.06 -0.04 2.15 1.84 2jsnA10 GLN 43 HB3 -0.11 0.18 0.04 -0.04 2.02 2.09 2jsnA10 GLN 43 HG2 -0.01 -0.19 -0.17 -0.04 2.40 1.99 2jsnA10 GLN 43 HG3 -0.19 -0.02 -0.04 -0.04 2.39 2.09 2jsnA10 GLN 43 HE21 0.03 0.43 -0.31 -0.04 6.97 7.08 2jsnA10 GLN 43 HE22 0.02 0.54 -0.39 -0.04 7.69 7.82 2jsnA10 ARG 44 H 0.01 0.26 0.30 -0.55 8.46 8.48 2jsnA10 ARG 44 HA -0.00 0.08 0.36 -0.75 4.34 4.03 2jsnA10 ARG 44 HB2 0.19 -0.03 0.08 -0.04 1.90 2.09 2jsnA10 ARG 44 HB3 0.07 -0.00 0.07 -0.04 1.80 1.90 2jsnA10 ARG 44 HG2 0.08 0.10 0.18 -0.04 1.67 1.98 2jsnA10 ARG 44 HG3 0.10 -0.01 0.07 -0.04 1.67 1.79 2jsnA10 ARG 44 HD2 0.00 -0.07 0.02 -0.04 3.22 3.13 2jsnA10 ARG 44 HD3 -0.04 0.04 -0.08 -0.04 3.22 3.10 2jsnA10 ASP 45 H 0.11 0.01 -0.26 -0.55 8.40 7.71 2jsnA10 ASP 45 HA 0.11 0.06 0.35 -0.75 4.63 4.40 2jsnA10 ASP 45 HB2 0.34 -0.03 -0.01 -0.04 2.71 2.97 2jsnA10 ASP 45 HB3 0.14 -0.02 -0.05 -0.04 2.70 2.73 2jsnA10 GLY 46 H 0.03 0.30 -0.41 -0.55 8.43 7.80 2jsnA10 GLY 46 HA2 0.01 0.06 0.22 -0.51 4.01 3.79 2jsnA10 GLY 46 HA3 0.05 0.07 0.41 -0.51 4.01 4.03 2jsnA10 ILE 47 H -0.01 0.16 0.09 -0.55 8.25 7.94 2jsnA10 ILE 47 HA -0.07 0.08 0.23 -0.75 4.18 3.67 2jsnA10 ILE 47 HB -0.04 0.01 0.11 -0.04 1.89 1.93 2jsnA10 ILE 47 HG12 -0.02 0.04 -0.20 -0.04 1.49 1.27 2jsnA10 ILE 47 HG13 -0.01 0.01 -0.00 -0.04 1.21 1.16 2jsnA10 ILE 47 HG23 -0.03 0.01 0.04 -0.04 0.93 0.91 2jsnA10 ILE 47 HD13 -0.00 -0.02 0.04 -0.04 0.88 0.85 2jsnA10 ARG 48 H -0.01 0.05 -0.44 -0.55 8.46 7.50 2jsnA10 ARG 48 HA -0.07 0.09 0.57 -0.75 4.34 4.19 2jsnA10 ARG 48 HB2 -0.05 -0.03 0.08 -0.04 1.90 1.85 2jsnA10 ARG 48 HB3 -0.12 0.13 0.08 -0.04 1.80 1.85 2jsnA10 ARG 48 HG2 -0.03 0.02 -0.03 -0.04 1.67 1.59 2jsnA10 ARG 48 HG3 -0.01 -0.10 -0.01 -0.04 1.67 1.51 2jsnA10 ARG 48 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.11 2jsnA10 ARG 48 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 2jsnA10 VAL 49 H -0.08 0.43 0.11 -0.55 8.24 8.15 2jsnA10 VAL 49 HA -0.10 -0.05 0.44 -0.75 4.13 3.67 2jsnA10 VAL 49 HB -0.06 0.09 -0.09 -0.04 2.12 2.03 2jsnA10 VAL 49 HG13 -0.11 0.00 -0.11 -0.04 0.97 0.71 2jsnA10 VAL 49 HG23 -0.03 0.04 0.02 -0.04 0.95 0.94 2jsnA10 GLY 50 H -0.09 0.47 0.22 -0.55 8.43 8.49 2jsnA10 GLY 50 HA2 -0.06 -0.00 0.29 -0.51 4.01 3.72 2jsnA10 GLY 50 HA3 -0.10 0.15 0.71 -0.51 4.01 4.26 2jsnA10 HIS 51 H -0.08 0.02 0.04 -0.55 8.41 7.84 2jsnA10 HIS 51 HA 0.05 0.17 0.59 -0.75 4.63 4.70 2jsnA10 HIS 51 HB2 -0.11 -0.15 0.05 -0.04 3.26 3.00 2jsnA10 HIS 51 HB3 0.22 0.03 -0.07 -0.04 3.20 3.34 2jsnA10 HIS 51 HD2 0.10 0.02 -0.44 -0.04 6.97 6.61 2jsnA10 HIS 51 HE1 0.07 -0.05 -0.13 -0.04 7.75 7.60 2jsnA10 ALA 52 H 0.19 0.62 0.34 -0.55 8.40 9.01 2jsnA10 ALA 52 HA 0.09 0.15 0.78 -0.75 4.34 4.60 2jsnA10 ALA 52 HB3 0.08 0.02 0.07 -0.04 1.41 1.54 2jsnA10 VAL 53 H 0.09 0.56 0.36 -0.55 8.24 8.71 2jsnA10 VAL 53 HA 0.22 0.05 0.74 -0.75 4.13 4.39 2jsnA10 VAL 53 HB 0.08 -0.02 0.10 -0.04 2.12 2.24 2jsnA10 VAL 53 HG13 0.13 0.01 -0.07 -0.04 0.97 1.00 2jsnA10 VAL 53 HG23 0.14 0.00 -0.09 -0.04 0.95 0.96 2jsnA10 LEU 54 H 0.11 0.61 0.52 -0.55 8.37 9.08 2jsnA10 LEU 54 HA 0.05 0.16 0.83 -0.75 4.35 4.63 2jsnA10 LEU 54 HB2 0.02 -0.03 -0.13 -0.04 1.64 1.46 2jsnA10 LEU 54 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.57 2jsnA10 LEU 54 HG 0.08 0.05 -0.28 -0.04 1.64 1.45 2jsnA10 LEU 54 HD13 0.00 -0.00 -0.22 -0.04 0.93 0.67 2jsnA10 LEU 54 HD23 0.04 0.05 -0.10 -0.04 0.89 0.84 2jsnA10 ALA 55 H 0.07 0.48 0.44 -0.55 8.40 8.84 2jsnA10 ALA 55 HA 0.05 0.18 0.79 -0.75 4.34 4.60 2jsnA10 ALA 55 HB3 0.02 -0.01 -0.29 -0.04 1.41 1.09 2jsnA10 ILE 56 H 0.07 0.77 0.27 -0.55 8.25 8.81 2jsnA10 ILE 56 HA 0.13 0.23 0.96 -0.75 4.18 4.75 2jsnA10 ILE 56 HB 0.15 -0.03 0.06 -0.04 1.89 2.03 2jsnA10 ILE 56 HG12 0.18 0.07 -0.03 -0.04 1.49 1.66 2jsnA10 ILE 56 HG13 0.12 -0.08 -0.44 -0.04 1.21 0.76 2jsnA10 ILE 56 HG23 0.29 0.02 -0.07 -0.04 0.93 1.12 2jsnA10 ILE 56 HD13 0.17 0.00 -0.12 -0.04 0.88 0.89 2jsnA10 ASN 57 H 0.11 0.74 0.34 -0.55 8.53 9.17 2jsnA10 ASN 57 HA 0.06 0.02 0.38 -0.75 4.76 4.46 2jsnA10 ASN 57 HB2 0.16 0.05 -0.04 -0.04 2.88 3.00 2jsnA10 ASN 57 HB3 0.09 0.04 0.22 -0.04 2.79 3.09 2jsnA10 ASN 57 HD21 0.14 -0.03 -0.01 -0.04 7.03 7.10 2jsnA10 ASN 57 HD22 0.03 0.16 0.02 -0.04 7.74 7.92 2jsnA10 GLY 58 H 0.04 0.03 -0.55 -0.55 8.43 7.41 2jsnA10 GLY 58 HA2 0.01 -0.02 0.14 -0.51 4.01 3.63 2jsnA10 GLY 58 HA3 0.02 0.14 0.43 -0.51 4.01 4.09 2jsnA10 MET 59 H 0.05 0.57 -0.20 -0.55 8.47 8.34 2jsnA10 MET 59 HA 0.02 0.12 0.87 -0.75 4.52 4.77 2jsnA10 MET 59 HB2 0.03 0.04 0.15 -0.04 2.15 2.33 2jsnA10 MET 59 HB3 0.01 -0.01 0.06 -0.04 2.03 2.05 2jsnA10 MET 59 HG2 0.04 0.10 -0.20 -0.04 2.63 2.53 2jsnA10 MET 59 HG3 0.03 -0.07 -0.01 -0.04 2.56 2.47 2jsnA10 MET 59 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 2jsnA10 ASP 60 H 0.01 0.16 0.13 -0.55 8.40 8.15 2jsnA10 ASP 60 HA 0.02 0.17 0.70 -0.75 4.63 4.76 2jsnA10 ASP 60 HB2 0.01 -0.01 0.12 -0.04 2.71 2.79 2jsnA10 ASP 60 HB3 0.01 -0.05 0.13 -0.04 2.70 2.75 2jsnA10 VAL 61 H 0.03 0.61 0.32 -0.55 8.24 8.64 2jsnA10 VAL 61 HA 0.01 0.01 0.75 -0.75 4.13 4.15 2jsnA10 VAL 61 HB 0.02 0.21 -0.19 -0.04 2.12 2.12 2jsnA10 VAL 61 HG13 0.03 -0.06 -0.12 -0.04 0.97 0.78 2jsnA10 VAL 61 HG23 0.04 -0.03 -0.29 -0.04 0.95 0.64 2jsnA10 ASN 62 H 0.04 0.46 -0.03 -0.55 8.53 8.44 2jsnA10 ASN 62 HA 0.03 0.08 0.62 -0.75 4.76 4.74 2jsnA10 ASN 62 HB2 0.05 0.01 0.02 -0.04 2.88 2.92 2jsnA10 ASN 62 HB3 0.12 0.07 0.05 -0.04 2.79 3.00 2jsnA10 ASN 62 HD21 0.14 0.04 0.01 -0.04 7.03 7.17 2jsnA10 ASN 62 HD22 0.14 -0.03 0.02 -0.04 7.74 7.82 2jsnA10 GLY 63 H 0.01 0.55 -0.33 -0.55 8.43 8.12 2jsnA10 GLY 63 HA2 -0.01 0.07 0.35 -0.51 4.01 3.92 2jsnA10 GLY 63 HA3 -0.05 0.17 0.51 -0.51 4.01 4.13 2jsnA10 ARG 64 H -0.23 0.51 0.41 -0.55 8.46 8.59 2jsnA10 ARG 64 HA -0.14 -0.02 0.31 -0.75 4.34 3.73 2jsnA10 ARG 64 HB2 -0.32 -0.15 0.04 -0.04 1.90 1.43 2jsnA10 ARG 64 HB3 -0.24 0.02 -0.28 -0.04 1.80 1.26 2jsnA10 ARG 64 HG2 -0.68 0.23 0.14 -0.04 1.67 1.32 2jsnA10 ARG 64 HG3 -2.05 -0.03 -0.19 -0.04 1.67 -0.63 2jsnA10 ARG 64 HD2 -0.24 -0.10 -0.01 -0.04 3.22 2.82 2jsnA10 ARG 64 HD3 -0.36 0.03 0.02 -0.04 3.22 2.87 2jsnA10 TYR 65 H -0.13 0.57 -0.45 -0.55 8.29 7.73 2jsnA10 TYR 65 HA -0.02 0.17 0.87 -0.75 4.56 4.82 2jsnA10 TYR 65 HB2 -0.02 0.08 0.01 -0.04 3.06 3.10 2jsnA10 TYR 65 HB3 -0.03 -0.02 -0.10 -0.04 2.98 2.80 2jsnA10 TYR 65 HD2 -0.01 0.03 -0.09 -0.04 7.15 7.04 2jsnA10 TYR 65 HE2 -0.00 -0.03 -0.02 -0.04 6.85 6.76 2jsnA10 THR 66 H 0.02 0.53 0.09 -0.55 8.28 8.37 2jsnA10 THR 66 HA -0.04 0.16 0.51 -0.75 4.39 4.26 2jsnA10 THR 66 HB -0.23 -0.02 0.17 -0.04 4.32 4.20 2jsnA10 THR 66 HG23 -0.55 0.07 -0.05 -0.04 1.22 0.65 2jsnA10 ALA 67 H -0.05 0.19 0.14 -0.55 8.40 8.13 2jsnA10 ALA 67 HA -0.00 0.14 0.50 -0.75 4.34 4.22 2jsnA10 ALA 67 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 2jsnA10 ASP 68 H -0.08 -0.03 -0.15 -0.55 8.40 7.60 2jsnA10 ASP 68 HA -0.03 0.16 0.48 -0.75 4.63 4.48 2jsnA10 ASP 68 HB2 -0.04 0.04 0.06 -0.04 2.71 2.73 2jsnA10 ASP 68 HB3 -0.10 -0.15 0.06 -0.04 2.70 2.47 2jsnA10 GLY 69 H -0.06 -0.15 -0.26 -0.55 8.43 7.41 2jsnA10 GLY 69 HA2 -0.02 0.14 0.13 -0.51 4.01 3.75 2jsnA10 GLY 69 HA3 -0.07 0.21 0.70 -0.51 4.01 4.34 2jsnA10 LYS 70 H -0.08 -0.09 0.04 -0.55 8.42 7.73 2jsnA10 LYS 70 HA 0.03 0.12 0.53 -0.75 4.32 4.24 2jsnA10 LYS 70 HB2 -0.25 -0.09 0.01 -0.04 1.87 1.50 2jsnA10 LYS 70 HB3 0.08 0.08 -0.08 -0.04 1.79 1.83 2jsnA10 LYS 70 HG2 -0.06 -0.06 -0.01 -0.04 1.46 1.29 2jsnA10 LYS 70 HG3 0.08 0.07 -0.02 -0.04 1.46 1.54 2jsnA10 LYS 70 HD2 0.03 0.02 -0.06 -0.04 1.69 1.64 2jsnA10 LYS 70 HD3 0.08 0.05 -0.04 -0.04 1.68 1.72 2jsnA10 LYS 70 HE2 0.18 0.04 -0.06 -0.04 2.99 3.11 2jsnA10 LYS 70 HE3 0.10 -0.06 0.02 -0.04 2.99 3.01 2jsnA10 GLU 71 H 0.11 0.14 0.18 -0.55 8.60 8.48 2jsnA10 GLU 71 HA 0.26 0.34 0.82 -0.75 4.29 4.94 2jsnA10 GLU 71 HB2 0.23 0.10 0.16 -0.04 2.09 2.54 2jsnA10 GLU 71 HB3 0.11 -0.08 0.19 -0.04 1.99 2.18 2jsnA10 GLU 71 HG2 0.05 -0.29 -0.05 -0.04 2.34 2.01 2jsnA10 GLU 71 HG3 0.03 0.25 0.14 -0.04 2.34 2.72 2jsnA10 VAL 72 H 0.04 0.79 0.21 -0.55 8.24 8.74 2jsnA10 VAL 72 HA 0.15 0.02 0.11 -0.75 4.13 3.65 2jsnA10 VAL 72 HB 0.10 0.01 -0.08 -0.04 2.12 2.10 2jsnA10 VAL 72 HG13 0.02 0.04 -0.40 -0.04 0.97 0.59 2jsnA10 VAL 72 HG23 0.01 0.06 -0.09 -0.04 0.95 0.88 2jsnA10 LEU 73 H 0.04 0.14 -0.27 -0.55 8.37 7.73 2jsnA10 LEU 73 HA -0.00 0.12 0.36 -0.75 4.35 4.08 2jsnA10 LEU 73 HB2 0.02 -0.02 0.02 -0.04 1.64 1.61 2jsnA10 LEU 73 HB3 -0.01 0.07 -0.01 -0.04 1.64 1.65 2jsnA10 LEU 73 HG -0.01 -0.02 -0.04 -0.04 1.64 1.53 2jsnA10 LEU 73 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 2jsnA10 LEU 73 HD23 -0.02 0.02 -0.21 -0.04 0.89 0.63 2jsnA10 GLU 74 H 0.08 0.17 -0.28 -0.55 8.60 8.02 2jsnA10 GLU 74 HA 0.05 0.10 0.48 -0.75 4.29 4.16 2jsnA10 GLU 74 HB2 0.06 -0.03 0.09 -0.04 2.09 2.16 2jsnA10 GLU 74 HB3 0.10 0.05 0.12 -0.04 1.99 2.22 2jsnA10 GLU 74 HG2 0.07 0.02 -0.14 -0.04 2.34 2.25 2jsnA10 GLU 74 HG3 0.04 0.01 0.02 -0.04 2.34 2.38 2jsnA10 TYR 75 H 0.21 0.48 -0.14 -0.55 8.29 8.29 2jsnA10 TYR 75 HA 0.05 0.01 0.25 -0.75 4.56 4.11 2jsnA10 TYR 75 HB2 0.06 -0.07 -0.12 -0.04 3.06 2.88 2jsnA10 TYR 75 HB3 0.06 0.09 0.02 -0.04 2.98 3.11 2jsnA10 TYR 75 HD2 0.06 -0.01 -0.08 -0.04 7.15 7.08 2jsnA10 TYR 75 HE2 0.05 -0.00 -0.06 -0.04 6.85 6.80 2jsnA10 LEU 76 H 0.14 0.53 -0.20 -0.55 8.37 8.31 2jsnA10 LEU 76 HA 0.09 0.23 0.47 -0.75 4.35 4.38 2jsnA10 LEU 76 HB2 -0.04 -0.00 0.03 -0.04 1.64 1.59 2jsnA10 LEU 76 HB3 -0.10 -0.01 -0.06 -0.04 1.64 1.43 2jsnA10 LEU 76 HG 0.21 0.01 -0.03 -0.04 1.64 1.78 2jsnA10 LEU 76 HD13 0.13 -0.04 -0.15 -0.04 0.93 0.83 2jsnA10 LEU 76 HD23 0.26 0.01 -0.09 -0.04 0.89 1.02 2jsnA10 GLY 77 H 0.01 0.29 -0.33 -0.55 8.43 7.86 2jsnA10 GLY 77 HA2 0.05 -0.01 0.37 -0.51 4.01 3.90 2jsnA10 GLY 77 HA3 0.02 -0.02 0.30 -0.51 4.01 3.80 2jsnA10 ASN 78 H 0.03 0.43 -0.36 -0.55 8.53 8.08 2jsnA10 ASN 78 HA -0.04 0.01 0.46 -0.75 4.76 4.43 2jsnA10 ASN 78 HB2 -0.00 0.00 0.06 -0.04 2.88 2.90 2jsnA10 ASN 78 HB3 -0.06 0.25 0.09 -0.04 2.79 3.03 2jsnA10 ASN 78 HD21 -0.03 0.04 -0.04 -0.04 7.03 6.96 2jsnA10 ASN 78 HD22 -0.03 -0.02 -0.05 -0.04 7.74 7.59 2jsnA10 PRO 79 HA -0.75 0.18 0.25 -0.51 4.44 3.61 2jsnA10 PRO 79 HB2 -0.53 -0.00 0.10 -0.04 2.28 1.81 2jsnA10 PRO 79 HB3 -1.46 0.08 0.11 -0.04 2.02 0.71 2jsnA10 PRO 79 HG2 -0.21 -0.02 0.07 -0.04 2.03 1.83 2jsnA10 PRO 79 HG3 -0.27 0.03 0.10 -0.04 2.03 1.85 2jsnA10 PRO 79 HD2 -0.13 -0.00 0.23 -0.04 3.68 3.74 2jsnA10 PRO 79 HD3 -0.20 0.35 0.33 -0.04 3.65 4.08 2jsnA10 ALA 80 H -0.11 0.10 -0.35 -0.55 8.40 7.49 2jsnA10 ALA 80 HA -0.05 0.07 0.51 -0.75 4.34 4.12 2jsnA10 ALA 80 HB3 -0.04 -0.00 0.04 -0.04 1.41 1.36 2jsnA10 ASN 81 H -0.04 0.39 -0.59 -0.55 8.53 7.75 2jsnA10 ASN 81 HA -0.01 0.12 0.63 -0.75 4.76 4.74 2jsnA10 ASN 81 HB2 -0.20 -0.12 -0.14 -0.04 2.88 2.38 2jsnA10 ASN 81 HB3 -0.20 0.24 0.07 -0.04 2.79 2.87 2jsnA10 ASN 81 HD21 -0.74 0.55 -0.06 -0.04 7.03 6.74 2jsnA10 ASN 81 HD22 -0.73 -0.19 -0.12 -0.04 7.74 6.66 2jsnA10 TYR 82 H 0.15 0.28 -0.17 -0.55 8.29 8.00 2jsnA10 TYR 82 HA 0.27 0.19 0.68 -0.75 4.56 4.94 2jsnA10 TYR 82 HB2 0.05 0.16 0.23 -0.04 3.06 3.46 2jsnA10 TYR 82 HB3 0.07 -0.15 0.04 -0.04 2.98 2.90 2jsnA10 TYR 82 HD2 0.12 0.18 -0.09 -0.04 7.15 7.32 2jsnA10 TYR 82 HE2 0.03 0.04 -0.07 -0.04 6.85 6.81 2jsnA10 PRO 83 HA -0.01 0.20 0.76 -0.51 4.44 4.89 2jsnA10 PRO 83 HB2 0.02 0.00 0.03 -0.04 2.28 2.28 2jsnA10 PRO 83 HB3 0.03 -0.02 0.13 -0.04 2.02 2.11 2jsnA10 PRO 83 HG2 0.04 0.04 0.10 -0.04 2.03 2.17 2jsnA10 PRO 83 HG3 0.04 0.00 0.08 -0.04 2.03 2.12 2jsnA10 PRO 83 HD2 0.10 0.05 0.07 -0.04 3.68 3.86 2jsnA10 PRO 83 HD3 0.14 0.08 0.15 -0.04 3.65 3.98 2jsnA10 VAL 84 H -0.00 0.62 0.38 -0.55 8.24 8.69 2jsnA10 VAL 84 HA 0.05 0.10 0.76 -0.75 4.13 4.29 2jsnA10 VAL 84 HB 0.14 -0.14 -0.01 -0.04 2.12 2.07 2jsnA10 VAL 84 HG13 0.12 0.03 -0.38 -0.04 0.97 0.70 2jsnA10 VAL 84 HG23 0.13 0.02 -0.21 -0.04 0.95 0.86 2jsnA10 SER 85 H 0.07 0.18 0.25 -0.55 8.46 8.41 2jsnA10 SER 85 HA -0.05 0.27 0.91 -0.75 4.49 4.86 2jsnA10 SER 85 HB2 0.01 -0.14 0.08 -0.04 3.95 3.86 2jsnA10 SER 85 HB3 -0.04 0.05 -0.05 -0.04 3.93 3.85 2jsnA10 ILE 86 H -0.01 0.77 0.34 -0.55 8.25 8.79 2jsnA10 ILE 86 HA 0.15 0.19 1.04 -0.75 4.18 4.81 2jsnA10 ILE 86 HB 0.54 -0.00 0.03 -0.04 1.89 2.42 2jsnA10 ILE 86 HG12 0.37 -0.05 -0.34 -0.04 1.49 1.43 2jsnA10 ILE 86 HG13 0.49 0.02 -0.15 -0.04 1.21 1.53 2jsnA10 ILE 86 HG23 0.35 0.01 -0.09 -0.04 0.93 1.16 2jsnA10 ILE 86 HD13 0.25 0.03 -0.09 -0.04 0.88 1.02 2jsnA10 ARG 87 H 0.09 0.69 0.37 -0.55 8.46 9.06 2jsnA10 ARG 87 HA -0.27 0.28 1.14 -0.75 4.34 4.74 2jsnA10 ARG 87 HB2 -0.06 -0.05 -0.04 -0.04 1.90 1.71 2jsnA10 ARG 87 HB3 -0.02 -0.13 0.10 -0.04 1.80 1.71 2jsnA10 ARG 87 HG2 -0.12 0.05 -0.06 -0.04 1.67 1.50 2jsnA10 ARG 87 HG3 -0.18 0.07 -0.06 -0.04 1.67 1.46 2jsnA10 ARG 87 HD2 -0.06 -0.03 -0.12 -0.04 3.22 2.97 2jsnA10 ARG 87 HD3 -0.04 -0.03 -0.13 -0.04 3.22 2.98 2jsnA10 PHE 88 H -0.62 0.74 0.41 -0.55 8.34 8.31 2jsnA10 PHE 88 HA 0.03 0.13 0.91 -0.75 4.62 4.95 2jsnA10 PHE 88 HB2 0.07 0.08 -0.23 -0.04 3.15 3.02 2jsnA10 PHE 88 HB3 0.08 -0.06 -0.27 -0.04 3.06 2.77 2jsnA10 PHE 88 HD2 -0.06 0.02 -0.35 -0.04 7.28 6.84 2jsnA10 PHE 88 HE2 0.00 0.02 -0.15 -0.04 7.38 7.22 2jsnA10 PHE 88 HZ 0.06 -0.02 -0.16 -0.04 7.32 7.17 2jsnA10 GLY 89 H 0.23 0.71 0.28 -0.55 8.43 9.11 2jsnA10 GLY 89 HA2 0.01 0.04 0.55 -0.51 4.01 4.11 2jsnA10 GLY 89 HA3 0.05 0.07 0.51 -0.51 4.01 4.13 2jsnA10 ARG 90 H 0.12 0.57 0.35 -0.55 8.46 8.95 2jsnA10 ARG 90 HA 0.22 0.07 0.53 -0.75 4.34 4.41 2jsnA10 ARG 90 HB2 0.07 0.10 0.15 -0.04 1.90 2.18 2jsnA10 ARG 90 HB3 0.08 0.04 0.09 -0.04 1.80 1.96 2jsnA10 ARG 90 HG2 0.09 0.05 0.28 -0.04 1.67 2.04 2jsnA10 ARG 90 HG3 0.07 -0.05 -0.01 -0.04 1.67 1.64 2jsnA10 ARG 90 HD2 0.14 0.11 0.10 -0.04 3.22 3.53 2jsnA10 ARG 90 HD3 0.29 -0.03 0.04 -0.04 3.22 3.48 2jsnA10 PRO 91 HA 0.07 0.07 0.55 -0.51 4.44 4.62 2jsnA10 PRO 91 HB2 0.05 -0.03 -0.02 -0.04 2.28 2.24 2jsnA10 PRO 91 HB3 0.06 -0.02 0.14 -0.04 2.02 2.16 2jsnA10 PRO 91 HG2 0.02 0.07 0.12 -0.04 2.03 2.20 2jsnA10 PRO 91 HG3 0.07 0.02 0.22 -0.04 2.03 2.30 2jsnA10 PRO 91 HD2 0.04 0.10 0.23 -0.04 3.68 4.01 2jsnA10 PRO 91 HD3 0.10 0.11 0.38 -0.04 3.65 4.20 2jsnA10 ARG 92 H 0.05 0.17 -0.39 -0.55 8.46 7.74 2jsnA10 ARG 92 HA 0.03 0.10 0.70 -0.75 4.34 4.41 2jsnA10 ARG 92 HB2 0.03 0.02 -0.14 -0.04 1.90 1.76 2jsnA10 ARG 92 HB3 0.03 0.20 -0.03 -0.04 1.80 1.96 2jsnA10 ARG 92 HG2 0.02 -0.27 0.02 -0.04 1.67 1.41 2jsnA10 ARG 92 HG3 0.02 0.02 0.05 -0.04 1.67 1.72 2jsnA10 ARG 92 HD2 0.02 0.05 -0.05 -0.04 3.22 3.20 2jsnA10 ARG 92 HD3 0.02 0.01 -0.09 -0.04 3.22 3.12 2jsnA10 LEU 93 H 0.02 0.09 0.12 -0.55 8.37 8.05 2jsnA10 LEU 93 HA 0.03 0.12 0.46 -0.75 4.35 4.20 2jsnA10 LEU 93 HB2 0.02 0.04 0.12 -0.04 1.64 1.78 2jsnA10 LEU 93 HB3 0.02 -0.09 0.14 -0.04 1.64 1.67 2jsnA10 LEU 93 HG 0.02 -0.02 -0.19 -0.04 1.64 1.40 2jsnA10 LEU 93 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 2jsnA10 LEU 93 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 2jsnA10 THR 94 H 0.02 -0.00 -0.06 -0.55 8.28 7.69 2jsnA10 THR 94 HA 0.03 0.07 0.50 -0.75 4.39 4.23 2jsnA10 THR 94 HB 0.02 -0.01 -0.03 -0.04 4.32 4.26 2jsnA10 THR 94 HG23 0.02 -0.03 0.03 -0.04 1.22 1.20 2jsnA10 SER 95 H 0.03 0.11 0.15 -0.55 8.46 8.21 2jsnA10 SER 95 HA 0.05 0.18 0.50 -0.75 4.49 4.47 2jsnA10 SER 95 HB2 0.04 -0.06 0.07 -0.04 3.95 3.96 2jsnA10 SER 95 HB3 0.05 0.06 0.05 -0.04 3.93 4.04 2jsnA10 ASN 96 H 0.02 -0.06 -0.35 -0.55 8.53 7.60 2jsnA10 ASN 96 HA 0.01 0.14 0.30 -0.75 4.76 4.46 2jsnA10 ASN 96 HB2 0.02 -0.01 0.01 -0.04 2.88 2.85 2jsnA10 ASN 96 HB3 0.01 -0.03 -0.01 -0.04 2.79 2.72 2jsnA10 ASN 96 HD21 0.00 0.01 -0.03 -0.04 7.03 6.98 2jsnA10 ASN 96 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70