============================================================================= 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 -20.083 -6.460 30.880 -99.200 -91.000 HIS 4 0.900 -12.596 -10.366 31.317 -99.200 -91.000 HIS 5 0.900 -17.090 -7.198 22.745 -99.200 -91.000 HIS 6 0.900 -12.214 -3.295 22.332 -99.200 -91.000 HIS 7 0.900 -16.350 1.606 22.132 -99.200 -91.000 HIS 8 0.900 -13.911 -5.837 18.820 -99.200 -91.000 TYR 12 0.840 -5.422 4.118 14.943 -99.200 -91.000 PHE 22 1.000 -4.437 -5.335 -7.470 -99.200 -91.000 TYR 24 0.840 3.272 -8.097 -10.250 -99.200 -91.000 HIS 33 0.900 8.092 6.996 3.288 -99.200 -91.000 PHE 41 1.000 2.840 5.666 -13.572 -99.200 -91.000 HIS 51 0.900 -4.598 5.008 -1.901 -99.200 -91.000 TYR 65 0.840 10.513 -7.438 6.142 -99.200 -91.000 TYR 75 0.840 3.664 -13.844 -1.237 -99.200 -91.000 TYR 82 0.840 3.946 -12.684 -13.387 -99.200 -91.000 PHE 88 1.000 -2.015 -1.996 -3.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsnA8 MET 1 HA -0.07 -0.04 0.22 -0.75 4.52 3.88 2jsnA8 MET 1 HB2 -0.05 -0.00 0.07 -0.04 2.15 2.13 2jsnA8 MET 1 HB3 -0.10 -0.03 0.14 -0.04 2.03 2.00 2jsnA8 MET 1 HG2 -0.12 -0.02 -0.18 -0.04 2.63 2.27 2jsnA8 MET 1 HG3 -0.05 -0.01 -0.02 -0.04 2.56 2.44 2jsnA8 MET 1 HE3 0.03 -0.01 -0.04 -0.04 2.10 2.04 2jsnA8 GLY 2 H -0.27 0.33 0.20 -0.55 8.43 8.14 2jsnA8 GLY 2 HA2 -0.33 0.08 0.40 -0.51 4.01 3.65 2jsnA8 GLY 2 HA3 -0.26 0.00 0.39 -0.51 4.01 3.63 2jsnA8 HIS 3 H -0.12 0.14 0.19 -0.55 8.41 8.08 2jsnA8 HIS 3 HA -0.01 0.22 0.79 -0.75 4.63 4.89 2jsnA8 HIS 3 HB2 0.06 0.01 0.02 -0.04 3.26 3.32 2jsnA8 HIS 3 HB3 0.05 0.03 0.11 -0.04 3.20 3.35 2jsnA8 HIS 3 HD2 0.02 0.03 -0.01 -0.04 6.97 6.96 2jsnA8 HIS 3 HE1 0.01 0.01 -0.07 -0.04 7.75 7.66 2jsnA8 HIS 4 H -0.30 0.05 0.05 -0.55 8.41 7.66 2jsnA8 HIS 4 HA 0.08 0.02 0.30 -0.75 4.63 4.28 2jsnA8 HIS 4 HB2 0.07 0.13 0.00 -0.04 3.26 3.43 2jsnA8 HIS 4 HB3 0.06 0.00 0.17 -0.04 3.20 3.39 2jsnA8 HIS 4 HD2 0.04 0.05 -0.23 -0.04 6.97 6.78 2jsnA8 HIS 4 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 2jsnA8 HIS 5 H 0.18 0.12 -0.14 -0.55 8.41 8.02 2jsnA8 HIS 5 HA 0.07 0.13 0.59 -0.75 4.63 4.67 2jsnA8 HIS 5 HB2 0.07 0.17 -0.20 -0.04 3.26 3.26 2jsnA8 HIS 5 HB3 0.08 -0.06 -0.15 -0.04 3.20 3.03 2jsnA8 HIS 5 HD2 0.01 -0.04 -0.18 -0.04 6.97 6.71 2jsnA8 HIS 5 HE1 -0.35 -0.03 0.04 -0.04 7.75 7.36 2jsnA8 HIS 6 H -0.99 0.35 0.15 -0.55 8.41 7.38 2jsnA8 HIS 6 HA -0.16 0.09 0.52 -0.75 4.63 4.32 2jsnA8 HIS 6 HB2 -0.38 0.02 0.05 -0.04 3.26 2.92 2jsnA8 HIS 6 HB3 -0.17 0.06 -0.13 -0.04 3.20 2.92 2jsnA8 HIS 6 HD2 -0.10 -0.02 -0.22 -0.04 6.97 6.58 2jsnA8 HIS 6 HE1 -0.44 -0.03 -0.08 -0.04 7.75 7.16 2jsnA8 HIS 7 H -0.19 0.16 0.10 -0.55 8.41 7.93 2jsnA8 HIS 7 HA 0.01 0.03 0.56 -0.75 4.63 4.48 2jsnA8 HIS 7 HB2 0.06 -0.02 0.05 -0.04 3.26 3.31 2jsnA8 HIS 7 HB3 0.05 0.04 0.12 -0.04 3.20 3.37 2jsnA8 HIS 7 HD2 0.08 0.08 -0.29 -0.04 6.97 6.78 2jsnA8 HIS 7 HE1 0.03 0.02 0.03 -0.04 7.75 7.78 2jsnA8 HIS 8 H 0.19 0.16 0.22 -0.55 8.41 8.44 2jsnA8 HIS 8 HA 0.06 0.14 0.55 -0.75 4.63 4.63 2jsnA8 HIS 8 HB2 0.00 -0.00 0.13 -0.04 3.26 3.36 2jsnA8 HIS 8 HB3 0.01 -0.00 0.14 -0.04 3.20 3.30 2jsnA8 HIS 8 HD2 -0.01 -0.00 0.04 -0.04 6.97 6.95 2jsnA8 HIS 8 HE1 -0.43 -0.04 0.05 -0.04 7.75 7.29 2jsnA8 LEU 9 H 0.22 0.02 -0.29 -0.55 8.37 7.77 2jsnA8 LEU 9 HA 0.12 0.13 0.60 -0.75 4.35 4.45 2jsnA8 LEU 9 HB2 0.09 -0.06 0.10 -0.04 1.64 1.74 2jsnA8 LEU 9 HB3 0.08 0.01 0.16 -0.04 1.64 1.85 2jsnA8 LEU 9 HG 0.06 0.01 0.04 -0.04 1.64 1.71 2jsnA8 LEU 9 HD13 0.03 -0.00 0.03 -0.04 0.93 0.94 2jsnA8 LEU 9 HD23 0.05 0.02 -0.05 -0.04 0.89 0.88 2jsnA8 ASP 10 H 0.13 0.38 -0.14 -0.55 8.40 8.23 2jsnA8 ASP 10 HA 0.15 0.11 0.60 -0.75 4.63 4.73 2jsnA8 ASP 10 HB2 0.21 0.06 -0.22 -0.04 2.71 2.72 2jsnA8 ASP 10 HB3 0.09 -0.01 -0.08 -0.04 2.70 2.66 2jsnA8 SER 11 H 0.08 0.11 0.20 -0.55 8.46 8.31 2jsnA8 SER 11 HA -0.01 0.02 0.48 -0.75 4.49 4.23 2jsnA8 SER 11 HB2 0.01 0.05 0.06 -0.04 3.95 4.04 2jsnA8 SER 11 HB3 -0.09 -0.06 0.10 -0.04 3.93 3.85 2jsnA8 TYR 12 H -0.41 -0.04 0.20 -0.55 8.29 7.49 2jsnA8 TYR 12 HA 0.02 0.15 0.76 -0.75 4.56 4.74 2jsnA8 TYR 12 HB2 0.01 0.06 0.03 -0.04 3.06 3.12 2jsnA8 TYR 12 HB3 0.01 0.13 -0.13 -0.04 2.98 2.95 2jsnA8 TYR 12 HD2 0.01 0.22 -0.03 -0.04 7.15 7.31 2jsnA8 TYR 12 HE2 -0.01 0.02 0.01 -0.04 6.85 6.84 2jsnA8 ALA 13 H -1.04 0.02 0.21 -0.55 8.40 7.04 2jsnA8 ALA 13 HA -0.04 0.16 0.37 -0.75 4.34 4.08 2jsnA8 ALA 13 HB3 -0.29 0.00 0.14 -0.04 1.41 1.22 2jsnA8 PRO 14 HA -0.02 0.09 0.47 -0.51 4.44 4.47 2jsnA8 PRO 14 HB2 -0.00 0.03 -0.14 -0.04 2.28 2.13 2jsnA8 PRO 14 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 2jsnA8 PRO 14 HG2 -0.04 0.01 -0.03 -0.04 2.03 1.94 2jsnA8 PRO 14 HG3 -0.06 0.04 -0.01 -0.04 2.03 1.96 2jsnA8 PRO 14 HD2 -0.08 0.08 -0.34 -0.04 3.68 3.29 2jsnA8 PRO 14 HD3 -0.19 -0.02 0.04 -0.04 3.65 3.44 2jsnA8 ARG 15 H 0.02 0.49 -0.32 -0.55 8.46 8.10 2jsnA8 ARG 15 HA 0.05 -0.05 0.28 -0.75 4.34 3.86 2jsnA8 ARG 15 HB2 0.06 0.07 0.12 -0.04 1.90 2.11 2jsnA8 ARG 15 HB3 0.06 0.01 0.09 -0.04 1.80 1.92 2jsnA8 ARG 15 HG2 0.06 -0.05 -0.07 -0.04 1.67 1.57 2jsnA8 ARG 15 HG3 0.06 -0.12 -0.29 -0.04 1.67 1.29 2jsnA8 ARG 15 HD2 0.06 0.06 -0.01 -0.04 3.22 3.29 2jsnA8 ARG 15 HD3 0.05 0.01 -0.01 -0.04 3.22 3.24 2jsnA8 ALA 16 H 0.06 0.23 0.26 -0.55 8.40 8.40 2jsnA8 ALA 16 HA 0.11 -0.04 0.73 -0.75 4.34 4.38 2jsnA8 ALA 16 HB3 0.06 0.02 -0.13 -0.04 1.41 1.33 2jsnA8 GLU 17 H 0.14 0.67 0.41 -0.55 8.60 9.27 2jsnA8 GLU 17 HA 0.07 0.09 0.71 -0.75 4.29 4.41 2jsnA8 GLU 17 HB2 0.10 0.04 0.14 -0.04 2.09 2.34 2jsnA8 GLU 17 HB3 0.05 -0.11 0.18 -0.04 1.99 2.07 2jsnA8 GLU 17 HG2 0.18 0.00 0.04 -0.04 2.34 2.51 2jsnA8 GLU 17 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 2jsnA8 ALA 18 H 0.05 0.09 0.18 -0.55 8.40 8.17 2jsnA8 ALA 18 HA 0.05 0.11 0.48 -0.75 4.34 4.23 2jsnA8 ALA 18 HB3 0.02 0.00 0.13 -0.04 1.41 1.53 2jsnA8 GLU 19 H 0.05 -0.07 -0.03 -0.55 8.60 8.01 2jsnA8 GLU 19 HA 0.04 -0.01 0.27 -0.75 4.29 3.83 2jsnA8 GLU 19 HB2 0.21 0.19 0.09 -0.04 2.09 2.54 2jsnA8 GLU 19 HB3 0.34 -0.00 0.29 -0.04 1.99 2.59 2jsnA8 GLU 19 HG2 0.18 -0.04 -0.08 -0.04 2.34 2.36 2jsnA8 GLU 19 HG3 0.47 -0.13 0.05 -0.04 2.34 2.69 2jsnA8 LYS 20 H 0.04 0.34 0.31 -0.55 8.42 8.56 2jsnA8 LYS 20 HA -0.05 0.10 0.62 -0.75 4.32 4.24 2jsnA8 LYS 20 HB2 -0.17 -0.02 0.16 -0.04 1.87 1.80 2jsnA8 LYS 20 HB3 -0.14 0.06 -0.15 -0.04 1.79 1.52 2jsnA8 LYS 20 HG2 -0.85 0.09 -0.27 -0.04 1.46 0.38 2jsnA8 LYS 20 HG3 -0.36 0.02 -0.04 -0.04 1.46 1.05 2jsnA8 LYS 20 HD2 -0.20 0.02 -0.14 -0.04 1.69 1.34 2jsnA8 LYS 20 HD3 -0.32 -0.13 -0.01 -0.04 1.68 1.18 2jsnA8 LYS 20 HE2 -1.13 -0.01 -0.05 -0.04 2.99 1.77 2jsnA8 LYS 20 HE3 -0.31 0.04 -0.01 -0.04 2.99 2.67 2jsnA8 THR 21 H -0.07 0.13 0.20 -0.55 8.28 7.99 2jsnA8 THR 21 HA 0.13 0.04 1.02 -0.75 4.39 4.83 2jsnA8 THR 21 HB 0.00 -0.01 0.12 -0.04 4.32 4.40 2jsnA8 THR 21 HG23 0.07 0.02 -0.18 -0.04 1.22 1.09 2jsnA8 PHE 22 H 0.31 0.70 0.43 -0.55 8.34 9.22 2jsnA8 PHE 22 HA 0.06 0.10 0.79 -0.75 4.62 4.81 2jsnA8 PHE 22 HB2 0.12 0.10 0.11 -0.04 3.15 3.44 2jsnA8 PHE 22 HB3 0.13 0.03 0.09 -0.04 3.06 3.28 2jsnA8 PHE 22 HD2 0.09 -0.01 0.09 -0.04 7.28 7.41 2jsnA8 PHE 22 HE2 0.09 0.03 0.02 -0.04 7.38 7.49 2jsnA8 PHE 22 HZ 0.02 -0.06 -0.04 -0.04 7.32 7.20 2jsnA8 SER 23 H 0.25 0.30 0.26 -0.55 8.46 8.72 2jsnA8 SER 23 HA 0.13 0.36 0.44 -0.75 4.49 4.66 2jsnA8 SER 23 HB2 0.08 -0.03 -0.03 -0.04 3.95 3.93 2jsnA8 SER 23 HB3 0.10 0.03 0.06 -0.04 3.93 4.08 2jsnA8 TYR 24 H -0.06 0.14 0.09 -0.55 8.29 7.92 2jsnA8 TYR 24 HA -0.24 0.07 0.52 -0.75 4.56 4.15 2jsnA8 TYR 24 HB2 -1.34 0.03 0.08 -0.04 3.06 1.78 2jsnA8 TYR 24 HB3 -1.40 0.00 0.00 -0.04 2.98 1.54 2jsnA8 TYR 24 HD2 -0.18 -0.01 -0.27 -0.04 7.15 6.64 2jsnA8 TYR 24 HE2 -0.05 -0.07 -0.12 -0.04 6.85 6.57 2jsnA8 PRO 25 HA -0.41 0.08 0.37 -0.51 4.44 3.97 2jsnA8 PRO 25 HB2 -0.11 0.04 0.01 -0.04 2.28 2.18 2jsnA8 PRO 25 HB3 -0.06 0.03 0.12 -0.04 2.02 2.08 2jsnA8 PRO 25 HG2 -0.02 0.01 0.01 -0.04 2.03 1.99 2jsnA8 PRO 25 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 2jsnA8 PRO 25 HD2 0.05 0.13 0.42 -0.04 3.68 4.24 2jsnA8 PRO 25 HD3 0.13 0.07 0.18 -0.04 3.65 3.99 2jsnA8 LEU 26 H -0.45 0.25 0.19 -0.55 8.37 7.82 2jsnA8 LEU 26 HA -0.10 0.16 0.90 -0.75 4.35 4.56 2jsnA8 LEU 26 HB2 -0.24 0.26 -0.09 -0.04 1.64 1.52 2jsnA8 LEU 26 HB3 -0.57 0.05 0.04 -0.04 1.64 1.13 2jsnA8 LEU 26 HG -0.05 -0.40 0.01 -0.04 1.64 1.15 2jsnA8 LEU 26 HD13 0.19 0.01 0.14 -0.04 0.93 1.23 2jsnA8 LEU 26 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 2jsnA8 ASP 27 H -0.03 0.17 0.16 -0.55 8.40 8.15 2jsnA8 ASP 27 HA 0.02 0.12 0.40 -0.75 4.63 4.41 2jsnA8 ASP 27 HB2 0.01 0.11 0.09 -0.04 2.71 2.87 2jsnA8 ASP 27 HB3 -0.01 -0.01 0.13 -0.04 2.70 2.76 2jsnA8 LEU 28 H -0.05 0.01 -0.15 -0.55 8.37 7.64 2jsnA8 LEU 28 HA -0.04 0.15 0.59 -0.75 4.35 4.29 2jsnA8 LEU 28 HB2 -0.09 0.02 -0.05 -0.04 1.64 1.48 2jsnA8 LEU 28 HB3 -0.09 0.02 -0.06 -0.04 1.64 1.46 2jsnA8 LEU 28 HG -0.07 -0.06 0.04 -0.04 1.64 1.50 2jsnA8 LEU 28 HD13 -0.57 0.02 -0.08 -0.04 0.93 0.25 2jsnA8 LEU 28 HD23 -0.21 -0.02 -0.02 -0.04 0.89 0.59 2jsnA8 LEU 29 H 0.05 0.58 0.35 -0.55 8.37 8.79 2jsnA8 LEU 29 HA 0.02 0.13 0.70 -0.75 4.35 4.45 2jsnA8 LEU 29 HB2 0.05 0.14 -0.14 -0.04 1.64 1.64 2jsnA8 LEU 29 HB3 0.12 -0.12 0.10 -0.04 1.64 1.70 2jsnA8 LEU 29 HG -0.01 0.00 -0.02 -0.04 1.64 1.57 2jsnA8 LEU 29 HD13 0.03 0.01 -0.19 -0.04 0.93 0.74 2jsnA8 LEU 29 HD23 0.01 -0.01 0.09 -0.04 0.89 0.93 2jsnA8 LEU 30 H 0.05 0.22 0.15 -0.55 8.37 8.24 2jsnA8 LEU 30 HA 0.07 0.22 0.90 -0.75 4.35 4.79 2jsnA8 LEU 30 HB2 0.06 -0.00 -0.08 -0.04 1.64 1.57 2jsnA8 LEU 30 HB3 0.07 -0.01 -0.12 -0.04 1.64 1.54 2jsnA8 LEU 30 HG 0.10 0.01 -0.23 -0.04 1.64 1.47 2jsnA8 LEU 30 HD13 0.10 0.01 -0.19 -0.04 0.93 0.80 2jsnA8 LEU 30 HD23 0.19 0.00 -0.40 -0.04 0.89 0.64 2jsnA8 LYS 31 H 0.06 0.62 0.36 -0.55 8.42 8.90 2jsnA8 LYS 31 HA 0.04 0.12 0.74 -0.75 4.32 4.47 2jsnA8 LYS 31 HB2 0.04 0.05 0.09 -0.04 1.87 2.01 2jsnA8 LYS 31 HB3 0.03 0.03 -0.05 -0.04 1.79 1.77 2jsnA8 LYS 31 HG2 0.03 0.02 -0.05 -0.04 1.46 1.41 2jsnA8 LYS 31 HG3 0.04 0.05 0.02 -0.04 1.46 1.53 2jsnA8 LYS 31 HD2 0.08 -0.10 -0.49 -0.04 1.69 1.14 2jsnA8 LYS 31 HD3 0.05 0.08 -0.17 -0.04 1.68 1.61 2jsnA8 LYS 31 HE2 -0.03 -0.02 -0.14 -0.04 2.99 2.77 2jsnA8 LYS 31 HE3 -0.12 -0.03 -0.12 -0.04 2.99 2.68 2jsnA8 LEU 32 H 0.03 0.16 0.17 -0.55 8.37 8.18 2jsnA8 LEU 32 HA 0.03 0.24 0.80 -0.75 4.35 4.66 2jsnA8 LEU 32 HB2 -0.00 -0.03 0.14 -0.04 1.64 1.70 2jsnA8 LEU 32 HB3 0.02 -0.00 0.12 -0.04 1.64 1.73 2jsnA8 LEU 32 HG -0.05 0.03 -0.02 -0.04 1.64 1.56 2jsnA8 LEU 32 HD13 -0.03 -0.00 -0.00 -0.04 0.93 0.85 2jsnA8 LEU 32 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.74 2jsnA8 HIS 33 H 0.08 0.73 0.21 -0.55 8.41 8.88 2jsnA8 HIS 33 HA 0.01 0.05 0.55 -0.75 4.63 4.49 2jsnA8 HIS 33 HB2 0.01 0.10 -0.11 -0.04 3.26 3.23 2jsnA8 HIS 33 HB3 0.02 -0.00 -0.08 -0.04 3.20 3.09 2jsnA8 HIS 33 HD2 0.01 -0.01 -0.18 -0.04 6.97 6.75 2jsnA8 HIS 33 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 2jsnA8 ASP 34 H -0.33 0.19 0.11 -0.55 8.40 7.82 2jsnA8 ASP 34 HA -0.19 0.06 0.36 -0.75 4.63 4.10 2jsnA8 ASP 34 HB2 -0.65 0.01 0.03 -0.04 2.71 2.07 2jsnA8 ASP 34 HB3 -0.36 0.08 -0.08 -0.04 2.70 2.30 2jsnA8 GLU 35 H -0.06 0.04 -0.18 -0.55 8.60 7.86 2jsnA8 GLU 35 HA -0.01 -0.01 0.26 -0.75 4.29 3.77 2jsnA8 GLU 35 HB2 0.00 0.16 -0.12 -0.04 2.09 2.09 2jsnA8 GLU 35 HB3 0.05 0.00 0.18 -0.04 1.99 2.19 2jsnA8 GLU 35 HG2 -0.00 -0.08 -0.08 -0.04 2.34 2.14 2jsnA8 GLU 35 HG3 0.03 0.05 -0.03 -0.04 2.34 2.35 2jsnA8 ARG 36 H -0.01 0.49 -0.54 -0.55 8.46 7.84 2jsnA8 ARG 36 HA -0.01 -0.01 0.75 -0.75 4.34 4.32 2jsnA8 ARG 36 HB2 0.06 0.13 0.02 -0.04 1.90 2.07 2jsnA8 ARG 36 HB3 0.03 -0.01 0.12 -0.04 1.80 1.90 2jsnA8 ARG 36 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 2jsnA8 ARG 36 HG3 0.01 0.13 -0.10 -0.04 1.67 1.67 2jsnA8 ARG 36 HD2 0.04 0.04 0.07 -0.04 3.22 3.33 2jsnA8 ARG 36 HD3 0.02 -0.04 0.07 -0.04 3.22 3.24 2jsnA8 VAL 37 H 0.01 0.30 0.10 -0.55 8.24 8.10 2jsnA8 VAL 37 HA 0.04 0.27 0.88 -0.75 4.13 4.57 2jsnA8 VAL 37 HB 0.03 0.00 -0.10 -0.04 2.12 2.01 2jsnA8 VAL 37 HG13 -0.03 -0.03 -0.22 -0.04 0.97 0.64 2jsnA8 VAL 37 HG23 -0.02 -0.00 -0.06 -0.04 0.95 0.83 2jsnA8 LEU 38 H 0.07 0.70 0.31 -0.55 8.37 8.91 2jsnA8 LEU 38 HA 0.11 0.29 0.97 -0.75 4.35 4.97 2jsnA8 LEU 38 HB2 0.06 -0.01 -0.01 -0.04 1.64 1.63 2jsnA8 LEU 38 HB3 0.03 0.02 -0.15 -0.04 1.64 1.50 2jsnA8 LEU 38 HG 0.06 0.21 -0.26 -0.04 1.64 1.61 2jsnA8 LEU 38 HD13 0.13 0.00 -0.33 -0.04 0.93 0.70 2jsnA8 LEU 38 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 2jsnA8 VAL 39 H 0.13 0.83 0.21 -0.55 8.24 8.85 2jsnA8 VAL 39 HA 0.07 0.10 0.57 -0.75 4.13 4.11 2jsnA8 VAL 39 HB 0.05 -0.12 0.18 -0.04 2.12 2.19 2jsnA8 VAL 39 HG13 -0.09 -0.00 -0.22 -0.04 0.97 0.61 2jsnA8 VAL 39 HG23 0.01 0.03 -0.15 -0.04 0.95 0.80 2jsnA8 ALA 40 H 0.06 0.56 0.55 -0.55 8.40 9.03 2jsnA8 ALA 40 HA 0.04 0.07 0.64 -0.75 4.34 4.35 2jsnA8 ALA 40 HB3 0.06 0.00 -0.03 -0.04 1.41 1.40 2jsnA8 PHE 41 H 0.11 0.43 0.25 -0.55 8.34 8.58 2jsnA8 PHE 41 HA -0.02 0.11 0.47 -0.75 4.62 4.42 2jsnA8 PHE 41 HB2 -0.02 0.11 -0.10 -0.04 3.15 3.10 2jsnA8 PHE 41 HB3 -0.03 0.03 0.03 -0.04 3.06 3.04 2jsnA8 PHE 41 HD2 -0.03 0.18 0.00 -0.04 7.28 7.40 2jsnA8 PHE 41 HE2 -0.02 0.05 0.03 -0.04 7.38 7.39 2jsnA8 PHE 41 HZ -0.02 0.06 0.02 -0.04 7.32 7.34 2jsnA8 GLY 42 H -1.01 0.14 0.03 -0.55 8.43 7.05 2jsnA8 GLY 42 HA2 -0.19 0.14 0.12 -0.51 4.01 3.58 2jsnA8 GLY 42 HA3 -0.22 0.08 0.28 -0.51 4.01 3.63 2jsnA8 GLN 43 H -1.32 0.17 0.11 -0.55 8.47 6.89 2jsnA8 GLN 43 HA -0.33 0.19 0.29 -0.75 4.36 3.75 2jsnA8 GLN 43 HB2 -1.06 -0.08 0.15 -0.04 2.15 1.13 2jsnA8 GLN 43 HB3 -0.29 0.03 0.05 -0.04 2.02 1.77 2jsnA8 GLN 43 HG2 -0.11 0.05 0.16 -0.04 2.40 2.47 2jsnA8 GLN 43 HG3 -0.18 0.02 0.13 -0.04 2.39 2.32 2jsnA8 GLN 43 HE21 -0.03 0.00 0.06 -0.04 6.97 6.96 2jsnA8 GLN 43 HE22 0.12 0.01 0.04 -0.04 7.69 7.81 2jsnA8 ARG 44 H -0.17 -0.19 -0.47 -0.55 8.46 7.08 2jsnA8 ARG 44 HA -0.06 0.26 0.84 -0.75 4.34 4.63 2jsnA8 ARG 44 HB2 -0.02 -0.10 0.03 -0.04 1.90 1.77 2jsnA8 ARG 44 HB3 -0.02 0.05 0.03 -0.04 1.80 1.82 2jsnA8 ARG 44 HG2 0.02 -0.11 -0.20 -0.04 1.67 1.34 2jsnA8 ARG 44 HG3 0.03 0.01 -0.04 -0.04 1.67 1.63 2jsnA8 ARG 44 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.14 2jsnA8 ARG 44 HD3 -0.00 0.01 0.01 -0.04 3.22 3.19 2jsnA8 ASP 45 H -0.09 -0.13 -0.05 -0.55 8.40 7.58 2jsnA8 ASP 45 HA -0.05 0.14 0.54 -0.75 4.63 4.51 2jsnA8 ASP 45 HB2 -0.01 -0.09 0.11 -0.04 2.71 2.68 2jsnA8 ASP 45 HB3 -0.08 -0.02 0.04 -0.04 2.70 2.59 2jsnA8 GLY 46 H -0.14 0.33 -0.20 -0.55 8.43 7.87 2jsnA8 GLY 46 HA2 -0.10 0.13 0.42 -0.51 4.01 3.94 2jsnA8 GLY 46 HA3 -0.15 -0.08 0.20 -0.51 4.01 3.47 2jsnA8 ILE 47 H -0.11 -0.02 0.03 -0.55 8.25 7.60 2jsnA8 ILE 47 HA -0.14 0.09 0.39 -0.75 4.18 3.77 2jsnA8 ILE 47 HB -0.07 0.19 -0.11 -0.04 1.89 1.86 2jsnA8 ILE 47 HG12 -0.04 0.01 -0.01 -0.04 1.49 1.41 2jsnA8 ILE 47 HG13 -0.04 -0.03 -0.12 -0.04 1.21 0.98 2jsnA8 ILE 47 HG23 -0.04 -0.00 -0.07 -0.04 0.93 0.77 2jsnA8 ILE 47 HD13 -0.08 0.01 0.10 -0.04 0.88 0.87 2jsnA8 ARG 48 H -0.04 0.02 0.07 -0.55 8.46 7.97 2jsnA8 ARG 48 HA 0.01 0.14 0.49 -0.75 4.34 4.23 2jsnA8 ARG 48 HB2 0.06 -0.01 0.08 -0.04 1.90 1.99 2jsnA8 ARG 48 HB3 0.18 -0.06 0.17 -0.04 1.80 2.05 2jsnA8 ARG 48 HG2 0.12 0.05 -0.09 -0.04 1.67 1.71 2jsnA8 ARG 48 HG3 0.04 0.05 0.01 -0.04 1.67 1.73 2jsnA8 ARG 48 HD2 0.05 -0.01 0.00 -0.04 3.22 3.22 2jsnA8 ARG 48 HD3 0.17 -0.06 0.00 -0.04 3.22 3.30 2jsnA8 VAL 49 H -0.02 0.38 0.21 -0.55 8.24 8.27 2jsnA8 VAL 49 HA 0.01 -0.03 0.45 -0.75 4.13 3.81 2jsnA8 VAL 49 HB 0.01 0.15 0.03 -0.04 2.12 2.26 2jsnA8 VAL 49 HG13 -0.07 0.01 -0.29 -0.04 0.97 0.58 2jsnA8 VAL 49 HG23 -0.01 0.02 0.02 -0.04 0.95 0.94 2jsnA8 GLY 50 H 0.04 0.60 0.24 -0.55 8.43 8.76 2jsnA8 GLY 50 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.79 2jsnA8 GLY 50 HA3 -0.02 0.13 0.69 -0.51 4.01 4.30 2jsnA8 HIS 51 H 0.17 0.07 -0.10 -0.55 8.41 8.01 2jsnA8 HIS 51 HA 0.06 0.18 0.65 -0.75 4.63 4.77 2jsnA8 HIS 51 HB2 0.01 -0.08 0.05 -0.04 3.26 3.21 2jsnA8 HIS 51 HB3 0.16 -0.01 -0.03 -0.04 3.20 3.28 2jsnA8 HIS 51 HD2 0.11 -0.05 -0.27 -0.04 6.97 6.71 2jsnA8 HIS 51 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.64 2jsnA8 ALA 52 H 0.21 0.77 0.34 -0.55 8.40 9.17 2jsnA8 ALA 52 HA 0.16 0.16 1.05 -0.75 4.34 4.95 2jsnA8 ALA 52 HB3 0.07 0.02 -0.03 -0.04 1.41 1.42 2jsnA8 VAL 53 H 0.01 0.38 0.24 -0.55 8.24 8.32 2jsnA8 VAL 53 HA -0.69 0.05 0.73 -0.75 4.13 3.47 2jsnA8 VAL 53 HB -0.15 0.01 0.07 -0.04 2.12 2.01 2jsnA8 VAL 53 HG13 -0.34 0.01 -0.13 -0.04 0.97 0.47 2jsnA8 VAL 53 HG23 -0.33 -0.01 -0.07 -0.04 0.95 0.50 2jsnA8 LEU 54 H -0.25 0.57 0.50 -0.55 8.37 8.64 2jsnA8 LEU 54 HA -0.04 0.17 0.84 -0.75 4.35 4.56 2jsnA8 LEU 54 HB2 0.01 -0.13 -0.22 -0.04 1.64 1.26 2jsnA8 LEU 54 HB3 -0.00 0.00 -0.18 -0.04 1.64 1.42 2jsnA8 LEU 54 HG 0.05 0.12 -0.17 -0.04 1.64 1.60 2jsnA8 LEU 54 HD13 0.00 0.03 -0.03 -0.04 0.93 0.89 2jsnA8 LEU 54 HD23 0.04 0.06 -0.18 -0.04 0.89 0.76 2jsnA8 ALA 55 H -0.14 0.48 0.40 -0.55 8.40 8.59 2jsnA8 ALA 55 HA -0.06 0.19 0.71 -0.75 4.34 4.42 2jsnA8 ALA 55 HB3 -0.02 -0.01 -0.29 -0.04 1.41 1.06 2jsnA8 ILE 56 H -0.05 0.72 0.24 -0.55 8.25 8.61 2jsnA8 ILE 56 HA -0.01 0.25 0.87 -0.75 4.18 4.52 2jsnA8 ILE 56 HB -0.09 -0.05 0.04 -0.04 1.89 1.75 2jsnA8 ILE 56 HG12 -0.09 0.07 -0.01 -0.04 1.49 1.41 2jsnA8 ILE 56 HG13 -0.12 -0.08 -0.46 -0.04 1.21 0.50 2jsnA8 ILE 56 HG23 0.15 0.03 -0.04 -0.04 0.93 1.03 2jsnA8 ILE 56 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.68 2jsnA8 ASN 57 H 0.06 0.80 0.28 -0.55 8.53 9.13 2jsnA8 ASN 57 HA 0.06 -0.00 0.37 -0.75 4.76 4.43 2jsnA8 ASN 57 HB2 0.07 0.02 -0.07 -0.04 2.88 2.86 2jsnA8 ASN 57 HB3 0.07 0.04 0.22 -0.04 2.79 3.07 2jsnA8 ASN 57 HD21 0.32 -0.03 0.01 -0.04 7.03 7.29 2jsnA8 ASN 57 HD22 0.15 0.16 0.07 -0.04 7.74 8.08 2jsnA8 GLY 58 H 0.02 0.04 -0.52 -0.55 8.43 7.42 2jsnA8 GLY 58 HA2 0.02 0.01 0.13 -0.51 4.01 3.66 2jsnA8 GLY 58 HA3 0.02 0.12 0.36 -0.51 4.01 3.99 2jsnA8 MET 59 H -0.02 0.51 -0.24 -0.55 8.47 8.18 2jsnA8 MET 59 HA -0.02 0.13 0.87 -0.75 4.52 4.75 2jsnA8 MET 59 HB2 -0.05 0.02 0.13 -0.04 2.15 2.21 2jsnA8 MET 59 HB3 -0.04 -0.01 0.04 -0.04 2.03 1.98 2jsnA8 MET 59 HG2 -0.02 0.13 -0.24 -0.04 2.63 2.46 2jsnA8 MET 59 HG3 -0.03 -0.09 -0.02 -0.04 2.56 2.38 2jsnA8 MET 59 HE3 -0.02 -0.01 0.02 -0.04 2.10 2.05 2jsnA8 ASP 60 H -0.02 0.16 0.13 -0.55 8.40 8.12 2jsnA8 ASP 60 HA -0.03 0.22 0.73 -0.75 4.63 4.80 2jsnA8 ASP 60 HB2 -0.02 -0.01 0.12 -0.04 2.71 2.77 2jsnA8 ASP 60 HB3 -0.02 -0.07 0.14 -0.04 2.70 2.72 2jsnA8 VAL 61 H -0.05 0.55 0.23 -0.55 8.24 8.42 2jsnA8 VAL 61 HA -0.04 -0.05 0.52 -0.75 4.13 3.80 2jsnA8 VAL 61 HB -0.05 0.23 -0.19 -0.04 2.12 2.07 2jsnA8 VAL 61 HG13 -0.09 -0.07 -0.15 -0.04 0.97 0.62 2jsnA8 VAL 61 HG23 -0.07 -0.05 -0.25 -0.04 0.95 0.54 2jsnA8 ASN 62 H 0.00 0.43 -0.03 -0.55 8.53 8.39 2jsnA8 ASN 62 HA 0.01 0.08 0.63 -0.75 4.76 4.72 2jsnA8 ASN 62 HB2 0.01 0.01 0.01 -0.04 2.88 2.87 2jsnA8 ASN 62 HB3 0.07 0.07 0.03 -0.04 2.79 2.92 2jsnA8 ASN 62 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2jsnA8 ASN 62 HD22 0.00 -0.03 0.02 -0.04 7.74 7.68 2jsnA8 GLY 63 H -0.00 0.57 -0.33 -0.55 8.43 8.12 2jsnA8 GLY 63 HA2 -0.01 0.03 0.38 -0.51 4.01 3.89 2jsnA8 GLY 63 HA3 0.01 0.22 0.52 -0.51 4.01 4.25 2jsnA8 ARG 64 H -0.04 0.66 0.42 -0.55 8.46 8.95 2jsnA8 ARG 64 HA -0.14 0.01 0.43 -0.75 4.34 3.89 2jsnA8 ARG 64 HB2 -0.27 -0.15 0.07 -0.04 1.90 1.51 2jsnA8 ARG 64 HB3 -0.12 0.01 -0.28 -0.04 1.80 1.37 2jsnA8 ARG 64 HG2 -0.11 -0.04 -0.06 -0.04 1.67 1.43 2jsnA8 ARG 64 HG3 -0.38 0.13 -0.02 -0.04 1.67 1.37 2jsnA8 ARG 64 HD2 -0.98 -0.03 -0.07 -0.04 3.22 2.10 2jsnA8 ARG 64 HD3 -0.25 -0.06 -0.02 -0.04 3.22 2.85 2jsnA8 TYR 65 H 0.02 0.56 -0.50 -0.55 8.29 7.83 2jsnA8 TYR 65 HA -0.04 0.14 0.89 -0.75 4.56 4.80 2jsnA8 TYR 65 HB2 -0.03 0.10 0.05 -0.04 3.06 3.14 2jsnA8 TYR 65 HB3 -0.04 -0.00 -0.07 -0.04 2.98 2.83 2jsnA8 TYR 65 HD2 -0.02 0.11 -0.21 -0.04 7.15 6.99 2jsnA8 TYR 65 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.75 2jsnA8 THR 66 H 0.02 0.54 0.10 -0.55 8.28 8.40 2jsnA8 THR 66 HA -0.08 0.16 0.56 -0.75 4.39 4.28 2jsnA8 THR 66 HB -0.19 -0.02 0.16 -0.04 4.32 4.23 2jsnA8 THR 66 HG23 -0.40 0.07 -0.06 -0.04 1.22 0.79 2jsnA8 ALA 67 H -0.07 0.19 0.10 -0.55 8.40 8.07 2jsnA8 ALA 67 HA -0.03 0.15 0.50 -0.75 4.34 4.20 2jsnA8 ALA 67 HB3 -0.04 0.05 0.08 -0.04 1.41 1.46 2jsnA8 ASP 68 H -0.07 -0.02 -0.14 -0.55 8.40 7.62 2jsnA8 ASP 68 HA -0.03 0.16 0.45 -0.75 4.63 4.45 2jsnA8 ASP 68 HB2 -0.05 0.04 0.06 -0.04 2.71 2.72 2jsnA8 ASP 68 HB3 -0.08 -0.14 0.05 -0.04 2.70 2.49 2jsnA8 GLY 69 H -0.03 -0.14 -0.29 -0.55 8.43 7.42 2jsnA8 GLY 69 HA2 0.01 0.14 0.13 -0.51 4.01 3.78 2jsnA8 GLY 69 HA3 -0.03 0.21 0.69 -0.51 4.01 4.37 2jsnA8 LYS 70 H -0.03 -0.09 0.03 -0.55 8.42 7.79 2jsnA8 LYS 70 HA 0.09 0.12 0.57 -0.75 4.32 4.35 2jsnA8 LYS 70 HB2 -0.16 -0.10 0.01 -0.04 1.87 1.58 2jsnA8 LYS 70 HB3 0.09 0.07 -0.08 -0.04 1.79 1.83 2jsnA8 LYS 70 HG2 -0.02 -0.05 -0.02 -0.04 1.46 1.33 2jsnA8 LYS 70 HG3 0.10 0.06 -0.02 -0.04 1.46 1.56 2jsnA8 LYS 70 HD2 0.06 0.02 -0.06 -0.04 1.69 1.68 2jsnA8 LYS 70 HD3 0.10 0.05 -0.04 -0.04 1.68 1.74 2jsnA8 LYS 70 HE2 0.19 0.04 -0.05 -0.04 2.99 3.13 2jsnA8 LYS 70 HE3 0.12 -0.07 0.03 -0.04 2.99 3.03 2jsnA8 GLU 71 H 0.11 0.14 0.17 -0.55 8.60 8.49 2jsnA8 GLU 71 HA -0.21 0.32 0.85 -0.75 4.29 4.49 2jsnA8 GLU 71 HB2 0.05 0.10 0.16 -0.04 2.09 2.37 2jsnA8 GLU 71 HB3 0.01 -0.11 0.19 -0.04 1.99 2.04 2jsnA8 GLU 71 HG2 -0.15 -0.29 -0.01 -0.04 2.34 1.86 2jsnA8 GLU 71 HG3 -0.53 0.23 0.13 -0.04 2.34 2.13 2jsnA8 VAL 72 H -0.15 0.78 0.17 -0.55 8.24 8.49 2jsnA8 VAL 72 HA 0.03 0.03 0.13 -0.75 4.13 3.56 2jsnA8 VAL 72 HB -0.03 0.01 -0.08 -0.04 2.12 1.98 2jsnA8 VAL 72 HG13 -0.09 0.03 -0.40 -0.04 0.97 0.47 2jsnA8 VAL 72 HG23 -0.08 0.05 -0.07 -0.04 0.95 0.81 2jsnA8 LEU 73 H -0.05 0.15 -0.26 -0.55 8.37 7.66 2jsnA8 LEU 73 HA 0.03 0.11 0.33 -0.75 4.35 4.06 2jsnA8 LEU 73 HB2 -0.02 -0.02 0.02 -0.04 1.64 1.58 2jsnA8 LEU 73 HB3 0.02 0.07 -0.02 -0.04 1.64 1.66 2jsnA8 LEU 73 HG -0.04 -0.03 -0.02 -0.04 1.64 1.50 2jsnA8 LEU 73 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 2jsnA8 LEU 73 HD23 0.02 0.01 -0.14 -0.04 0.89 0.75 2jsnA8 GLU 74 H 0.02 0.13 -0.28 -0.55 8.60 7.93 2jsnA8 GLU 74 HA 0.03 0.09 0.45 -0.75 4.29 4.11 2jsnA8 GLU 74 HB2 0.04 -0.03 0.09 -0.04 2.09 2.14 2jsnA8 GLU 74 HB3 0.07 0.06 0.13 -0.04 1.99 2.20 2jsnA8 GLU 74 HG2 0.05 0.03 -0.16 -0.04 2.34 2.21 2jsnA8 GLU 74 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 2jsnA8 TYR 75 H 0.15 0.49 -0.13 -0.55 8.29 8.24 2jsnA8 TYR 75 HA -0.02 0.01 0.23 -0.75 4.56 4.04 2jsnA8 TYR 75 HB2 -0.01 -0.08 -0.09 -0.04 3.06 2.84 2jsnA8 TYR 75 HB3 -0.04 0.05 0.02 -0.04 2.98 2.97 2jsnA8 TYR 75 HD2 -0.03 -0.01 -0.12 -0.04 7.15 6.96 2jsnA8 TYR 75 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 2jsnA8 LEU 76 H 0.07 0.54 -0.20 -0.55 8.37 8.24 2jsnA8 LEU 76 HA -0.23 0.16 0.39 -0.75 4.35 3.92 2jsnA8 LEU 76 HB2 0.02 0.01 0.03 -0.04 1.64 1.67 2jsnA8 LEU 76 HB3 -0.10 -0.03 -0.07 -0.04 1.64 1.40 2jsnA8 LEU 76 HG 0.12 -0.04 -0.04 -0.04 1.64 1.65 2jsnA8 LEU 76 HD13 0.01 -0.04 -0.15 -0.04 0.93 0.72 2jsnA8 LEU 76 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.74 2jsnA8 GLY 77 H -0.00 0.33 -0.27 -0.55 8.43 7.94 2jsnA8 GLY 77 HA2 0.11 -0.01 0.36 -0.51 4.01 3.96 2jsnA8 GLY 77 HA3 0.06 -0.01 0.29 -0.51 4.01 3.84 2jsnA8 ASN 78 H -0.05 0.47 -0.29 -0.55 8.53 8.11 2jsnA8 ASN 78 HA -0.02 -0.02 0.33 -0.75 4.76 4.31 2jsnA8 ASN 78 HB2 -0.05 0.03 0.06 -0.04 2.88 2.88 2jsnA8 ASN 78 HB3 -0.16 0.23 0.08 -0.04 2.79 2.91 2jsnA8 ASN 78 HD21 -0.10 0.04 -0.05 -0.04 7.03 6.89 2jsnA8 ASN 78 HD22 -0.06 -0.02 -0.07 -0.04 7.74 7.55 2jsnA8 PRO 79 HA -0.18 0.17 0.27 -0.51 4.44 4.19 2jsnA8 PRO 79 HB2 -0.34 0.00 0.07 -0.04 2.28 1.97 2jsnA8 PRO 79 HB3 -0.19 0.07 0.13 -0.04 2.02 1.99 2jsnA8 PRO 79 HG2 -0.09 -0.02 0.07 -0.04 2.03 1.95 2jsnA8 PRO 79 HG3 -0.05 0.03 0.09 -0.04 2.03 2.05 2jsnA8 PRO 79 HD2 -0.03 0.01 0.22 -0.04 3.68 3.83 2jsnA8 PRO 79 HD3 0.02 0.27 0.26 -0.04 3.65 4.15 2jsnA8 ALA 80 H -0.10 0.08 -0.34 -0.55 8.40 7.50 2jsnA8 ALA 80 HA -0.10 0.08 0.52 -0.75 4.34 4.08 2jsnA8 ALA 80 HB3 -0.07 -0.00 0.04 -0.04 1.41 1.34 2jsnA8 ASN 81 H -0.09 0.46 -0.53 -0.55 8.53 7.83 2jsnA8 ASN 81 HA -0.10 0.12 0.72 -0.75 4.76 4.75 2jsnA8 ASN 81 HB2 -0.26 -0.15 -0.16 -0.04 2.88 2.27 2jsnA8 ASN 81 HB3 -0.31 0.27 0.06 -0.04 2.79 2.76 2jsnA8 ASN 81 HD21 -0.98 0.60 0.02 -0.04 7.03 6.63 2jsnA8 ASN 81 HD22 -1.44 -0.19 -0.07 -0.04 7.74 5.99 2jsnA8 TYR 82 H 0.08 0.18 -0.21 -0.55 8.29 7.79 2jsnA8 TYR 82 HA -0.22 0.08 0.45 -0.75 4.56 4.12 2jsnA8 TYR 82 HB2 -0.02 0.07 0.14 -0.04 3.06 3.21 2jsnA8 TYR 82 HB3 0.03 -0.12 0.03 -0.04 2.98 2.88 2jsnA8 TYR 82 HD2 -0.03 0.08 -0.04 -0.04 7.15 7.12 2jsnA8 TYR 82 HE2 0.09 0.05 -0.10 -0.04 6.85 6.85 2jsnA8 PRO 83 HA 0.09 0.22 0.80 -0.51 4.44 5.04 2jsnA8 PRO 83 HB2 0.05 -0.02 -0.00 -0.04 2.28 2.26 2jsnA8 PRO 83 HB3 0.07 -0.01 0.10 -0.04 2.02 2.14 2jsnA8 PRO 83 HG2 0.03 0.03 0.09 -0.04 2.03 2.13 2jsnA8 PRO 83 HG3 0.05 0.01 0.06 -0.04 2.03 2.10 2jsnA8 PRO 83 HD2 0.05 0.06 -0.01 -0.04 3.68 3.74 2jsnA8 PRO 83 HD3 0.13 0.08 0.10 -0.04 3.65 3.91 2jsnA8 VAL 84 H 0.11 0.63 0.28 -0.55 8.24 8.72 2jsnA8 VAL 84 HA 0.07 0.03 0.71 -0.75 4.13 4.19 2jsnA8 VAL 84 HB 0.07 -0.08 -0.13 -0.04 2.12 1.94 2jsnA8 VAL 84 HG13 -0.01 0.05 -0.10 -0.04 0.97 0.86 2jsnA8 VAL 84 HG23 -0.03 0.05 -0.17 -0.04 0.95 0.76 2jsnA8 SER 85 H 0.10 0.14 0.22 -0.55 8.46 8.37 2jsnA8 SER 85 HA 0.19 0.13 0.98 -0.75 4.49 5.03 2jsnA8 SER 85 HB2 0.08 -0.14 0.14 -0.04 3.95 3.99 2jsnA8 SER 85 HB3 0.09 0.10 0.01 -0.04 3.93 4.08 2jsnA8 ILE 86 H 0.34 0.51 0.30 -0.55 8.25 8.85 2jsnA8 ILE 86 HA 0.01 0.15 0.86 -0.75 4.18 4.44 2jsnA8 ILE 86 HB 0.02 -0.01 -0.01 -0.04 1.89 1.85 2jsnA8 ILE 86 HG12 -0.00 0.03 -0.23 -0.04 1.49 1.25 2jsnA8 ILE 86 HG13 0.15 0.03 -0.53 -0.04 1.21 0.82 2jsnA8 ILE 86 HG23 -0.55 0.01 0.01 -0.04 0.93 0.36 2jsnA8 ILE 86 HD13 -0.20 0.01 -0.11 -0.04 0.88 0.54 2jsnA8 ARG 87 H -0.09 0.66 0.34 -0.55 8.46 8.82 2jsnA8 ARG 87 HA 0.21 0.15 0.74 -0.75 4.34 4.69 2jsnA8 ARG 87 HB2 0.02 -0.12 0.01 -0.04 1.90 1.77 2jsnA8 ARG 87 HB3 0.08 0.16 -0.01 -0.04 1.80 1.99 2jsnA8 ARG 87 HG2 0.10 0.23 -0.07 -0.04 1.67 1.89 2jsnA8 ARG 87 HG3 0.07 -0.18 -0.36 -0.04 1.67 1.17 2jsnA8 ARG 87 HD2 0.05 -0.02 -0.08 -0.04 3.22 3.13 2jsnA8 ARG 87 HD3 0.04 -0.09 -0.13 -0.04 3.22 3.00 2jsnA8 PHE 88 H 0.29 0.26 0.19 -0.55 8.34 8.52 2jsnA8 PHE 88 HA 0.06 0.20 1.00 -0.75 4.62 5.13 2jsnA8 PHE 88 HB2 0.04 -0.05 0.03 -0.04 3.15 3.12 2jsnA8 PHE 88 HB3 0.07 0.05 -0.02 -0.04 3.06 3.12 2jsnA8 PHE 88 HD2 0.07 0.02 -0.35 -0.04 7.28 6.97 2jsnA8 PHE 88 HE2 -0.42 0.01 -0.19 -0.04 7.38 6.75 2jsnA8 PHE 88 HZ -0.25 0.02 -0.15 -0.04 7.32 6.90 2jsnA8 GLY 89 H 0.28 0.70 0.36 -0.55 8.43 9.22 2jsnA8 GLY 89 HA2 0.26 -0.04 0.72 -0.51 4.01 4.44 2jsnA8 GLY 89 HA3 0.13 0.33 0.42 -0.51 4.01 4.38 2jsnA8 ARG 90 H 0.06 0.19 0.08 -0.55 8.46 8.24 2jsnA8 ARG 90 HA -0.16 0.11 0.67 -0.75 4.34 4.20 2jsnA8 ARG 90 HB2 0.01 0.04 -0.07 -0.04 1.90 1.83 2jsnA8 ARG 90 HB3 -0.05 -0.02 0.01 -0.04 1.80 1.70 2jsnA8 ARG 90 HG2 0.02 -0.03 -0.10 -0.04 1.67 1.51 2jsnA8 ARG 90 HG3 -0.01 -0.04 -0.60 -0.04 1.67 0.98 2jsnA8 ARG 90 HD2 -0.22 0.15 -0.04 -0.04 3.22 3.07 2jsnA8 ARG 90 HD3 -0.31 -0.10 -0.15 -0.04 3.22 2.62 2jsnA8 PRO 91 HA 0.04 0.14 0.50 -0.51 4.44 4.61 2jsnA8 PRO 91 HB2 0.03 -0.11 0.01 -0.04 2.28 2.17 2jsnA8 PRO 91 HB3 0.05 0.05 0.13 -0.04 2.02 2.21 2jsnA8 PRO 91 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2jsnA8 PRO 91 HG3 0.03 0.12 0.09 -0.04 2.03 2.23 2jsnA8 PRO 91 HD2 -0.03 0.01 0.21 -0.04 3.68 3.83 2jsnA8 PRO 91 HD3 -0.06 0.28 0.27 -0.04 3.65 4.09 2jsnA8 ARG 92 H 0.04 0.17 0.17 -0.55 8.46 8.28 2jsnA8 ARG 92 HA 0.05 0.23 0.25 -0.75 4.34 4.12 2jsnA8 ARG 92 HB2 0.05 -0.03 0.10 -0.04 1.90 1.98 2jsnA8 ARG 92 HB3 0.04 -0.03 0.15 -0.04 1.80 1.92 2jsnA8 ARG 92 HG2 0.02 -0.05 0.15 -0.04 1.67 1.76 2jsnA8 ARG 92 HG3 0.01 -0.00 0.09 -0.04 1.67 1.72 2jsnA8 ARG 92 HD2 -0.02 -0.01 0.12 -0.04 3.22 3.27 2jsnA8 ARG 92 HD3 0.01 0.08 0.07 -0.04 3.22 3.34 2jsnA8 LEU 93 H 0.06 0.00 -0.54 -0.55 8.37 7.35 2jsnA8 LEU 93 HA 0.07 0.06 0.39 -0.75 4.35 4.12 2jsnA8 LEU 93 HB2 0.04 -0.03 0.03 -0.04 1.64 1.64 2jsnA8 LEU 93 HB3 0.03 -0.03 -0.07 -0.04 1.64 1.53 2jsnA8 LEU 93 HG 0.01 0.03 -0.13 -0.04 1.64 1.50 2jsnA8 LEU 93 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 2jsnA8 LEU 93 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 2jsnA8 THR 94 H 0.07 0.62 -0.42 -0.55 8.28 8.00 2jsnA8 THR 94 HA 0.06 0.07 0.16 -0.75 4.39 3.92 2jsnA8 THR 94 HB 0.08 0.11 0.03 -0.04 4.32 4.51 2jsnA8 THR 94 HG23 0.09 -0.03 0.06 -0.04 1.22 1.31 2jsnA8 SER 95 H 0.01 0.10 -0.22 -0.55 8.46 7.80 2jsnA8 SER 95 HA -0.00 0.14 0.41 -0.75 4.49 4.28 2jsnA8 SER 95 HB2 -0.03 -0.02 0.15 -0.04 3.95 4.00 2jsnA8 SER 95 HB3 -0.02 0.04 0.10 -0.04 3.93 4.01 2jsnA8 ASN 96 H 0.01 0.62 -0.17 -0.55 8.53 8.44 2jsnA8 ASN 96 HA 0.01 0.02 0.05 -0.75 4.76 4.09 2jsnA8 ASN 96 HB2 0.03 0.06 0.02 -0.04 2.88 2.94 2jsnA8 ASN 96 HB3 0.02 0.02 0.05 -0.04 2.79 2.84 2jsnA8 ASN 96 HD21 0.02 0.00 0.00 -0.04 7.03 7.01 2jsnA8 ASN 96 HD22 0.02 -0.02 0.00 -0.04 7.74 7.70