============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 4 1.040 -14.972 0.596 6.173 -99.200 -91.000 TRP6 4 1.020 -12.834 -0.394 6.099 -99.200 -91.000 PHE 31 1.000 1.893 -1.165 -2.227 -99.200 -91.000 TYR 34 0.840 -0.481 -11.982 3.324 -99.200 -91.000 HIS 35 0.900 -1.642 -17.014 -3.215 -99.200 -91.000 PHE 40 1.000 -1.094 -5.743 4.764 -99.200 -91.000 PHE 48 1.000 9.701 14.137 5.242 -99.200 -91.000 PHE 49 1.000 13.835 8.814 -3.315 -99.200 -91.000 HIS 62 0.900 15.668 -9.183 5.487 -99.200 -91.000 TRP 67 1.040 10.744 -5.315 5.634 -99.200 -91.000 TRP6 67 1.020 11.106 -3.102 6.369 -99.200 -91.000 PHE 77 1.000 8.746 3.445 1.027 -99.200 -91.000 PHE 90 1.000 9.440 13.526 10.395 -99.200 -91.000 HIS 94 0.900 -1.973 2.010 9.313 -99.200 -91.000 TYR 95 0.840 -4.783 6.295 3.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jo6A17 MET 1 HA -0.02 -0.07 0.14 -0.75 4.52 3.82 2jo6A17 MET 1 HB2 -0.04 -0.01 -0.10 -0.04 2.15 1.96 2jo6A17 MET 1 HB3 -0.03 -0.05 -0.11 -0.04 2.03 1.80 2jo6A17 MET 1 HG2 -0.02 -0.04 -0.04 -0.04 2.63 2.48 2jo6A17 MET 1 HG3 -0.01 0.01 0.00 -0.04 2.56 2.51 2jo6A17 MET 1 HE3 -0.03 -0.00 -0.02 -0.04 2.10 2.01 2jo6A17 SER 2 H -0.03 0.12 -0.05 -0.55 8.46 7.96 2jo6A17 SER 2 HA -0.16 0.15 0.51 -0.75 4.49 4.23 2jo6A17 SER 2 HB2 -0.05 -0.07 -0.00 -0.04 3.95 3.80 2jo6A17 SER 2 HB3 -0.09 0.12 0.03 -0.04 3.93 3.96 2jo6A17 GLN 3 H -0.17 0.32 -0.02 -0.55 8.47 8.06 2jo6A17 GLN 3 HA 0.01 0.17 0.95 -0.75 4.36 4.73 2jo6A17 GLN 3 HB2 -0.02 -0.04 0.04 -0.04 2.15 2.08 2jo6A17 GLN 3 HB3 -0.05 0.12 0.24 -0.04 2.02 2.29 2jo6A17 GLN 3 HG2 0.02 -0.02 -0.28 -0.04 2.40 2.08 2jo6A17 GLN 3 HG3 0.02 0.01 -0.01 -0.04 2.39 2.37 2jo6A17 GLN 3 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 2jo6A17 GLN 3 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 2jo6A17 TRP 4 H 0.20 0.20 -0.08 -0.55 7.97 7.74 2jo6A17 TRP 4 HA 0.01 0.25 0.49 -0.75 4.62 4.62 2jo6A17 TRP 4 HB2 0.00 -0.01 0.11 -0.04 3.23 3.29 2jo6A17 TRP 4 HB3 0.00 -0.02 -0.06 -0.04 3.23 3.12 2jo6A17 TRP 4 HD1 0.00 0.03 -0.08 -0.04 7.22 7.14 2jo6A17 TRP 4 HE1 0.00 0.02 -0.09 -0.04 10.20 10.10 2jo6A17 TRP 4 HE3 0.01 -0.04 -0.55 -0.04 7.59 6.97 2jo6A17 TRP 4 HZ2 0.01 0.01 -0.10 -0.04 7.44 7.33 2jo6A17 TRP 4 HZ3 0.01 -0.05 -0.30 -0.04 7.13 6.76 2jo6A17 TRP 4 HH2 0.02 -0.01 -0.29 -0.04 7.19 6.86 2jo6A17 LYS 5 H 0.06 0.74 0.20 -0.55 8.42 8.86 2jo6A17 LYS 5 HA 0.08 0.03 0.53 -0.75 4.32 4.20 2jo6A17 LYS 5 HB2 0.02 -0.01 0.05 -0.04 1.87 1.89 2jo6A17 LYS 5 HB3 0.02 -0.02 0.12 -0.04 1.79 1.87 2jo6A17 LYS 5 HG2 0.02 0.31 -0.20 -0.04 1.46 1.55 2jo6A17 LYS 5 HG3 0.02 -0.06 0.08 -0.04 1.46 1.45 2jo6A17 LYS 5 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.65 2jo6A17 LYS 5 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.60 2jo6A17 LYS 5 HE2 0.00 -0.03 0.06 -0.04 2.99 2.97 2jo6A17 LYS 5 HE3 -0.01 -0.06 0.09 -0.04 2.99 2.97 2jo6A17 ASP 6 H 0.06 0.10 0.19 -0.55 8.40 8.20 2jo6A17 ASP 6 HA 0.06 0.22 0.67 -0.75 4.63 4.82 2jo6A17 ASP 6 HB2 0.02 -0.02 -0.06 -0.04 2.71 2.61 2jo6A17 ASP 6 HB3 0.04 0.00 0.05 -0.04 2.70 2.75 2jo6A17 ILE 7 H 0.03 0.61 0.29 -0.55 8.25 8.63 2jo6A17 ILE 7 HA -0.00 0.20 0.94 -0.75 4.18 4.56 2jo6A17 ILE 7 HB -0.00 -0.14 0.15 -0.04 1.89 1.86 2jo6A17 ILE 7 HG12 0.03 0.16 -0.18 -0.04 1.49 1.46 2jo6A17 ILE 7 HG13 -0.01 -0.06 -0.19 -0.04 1.21 0.90 2jo6A17 ILE 7 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.70 2jo6A17 ILE 7 HD13 -0.02 0.03 -0.26 -0.04 0.88 0.59 2jo6A17 CYS 8 H 0.00 0.18 0.25 -0.55 8.50 8.39 2jo6A17 CYS 8 HA -0.00 0.21 0.76 -0.75 4.58 4.79 2jo6A17 CYS 8 HB2 -0.01 -0.01 -0.08 -0.04 2.97 2.83 2jo6A17 CYS 8 HB3 -0.01 -0.02 0.11 -0.04 2.97 3.02 2jo6A17 LYS 9 H -0.00 0.18 0.18 -0.55 8.42 8.23 2jo6A17 LYS 9 HA 0.00 0.18 0.95 -0.75 4.32 4.70 2jo6A17 LYS 9 HB2 0.00 0.02 0.15 -0.04 1.87 2.00 2jo6A17 LYS 9 HB3 0.00 -0.10 0.07 -0.04 1.79 1.72 2jo6A17 LYS 9 HG2 -0.00 0.04 -0.07 -0.04 1.46 1.39 2jo6A17 LYS 9 HG3 -0.00 0.03 -0.01 -0.04 1.46 1.43 2jo6A17 LYS 9 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 2jo6A17 LYS 9 HD3 0.00 -0.01 0.10 -0.04 1.68 1.74 2jo6A17 LYS 9 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.89 2jo6A17 LYS 9 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2jo6A17 ILE 10 H 0.00 0.89 0.38 -0.55 8.25 8.98 2jo6A17 ILE 10 HA 0.01 0.04 0.25 -0.75 4.18 3.73 2jo6A17 ILE 10 HB 0.01 -0.07 -0.03 -0.04 1.89 1.76 2jo6A17 ILE 10 HG12 0.03 0.11 -0.02 -0.04 1.49 1.57 2jo6A17 ILE 10 HG13 0.03 -0.03 -0.03 -0.04 1.21 1.14 2jo6A17 ILE 10 HG23 0.01 0.06 -0.05 -0.04 0.93 0.90 2jo6A17 ILE 10 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.76 2jo6A17 ASP 11 H 0.01 0.02 -0.46 -0.55 8.40 7.42 2jo6A17 ASP 11 HA 0.01 0.15 0.33 -0.75 4.63 4.36 2jo6A17 ASP 11 HB2 0.00 -0.07 -0.00 -0.04 2.71 2.60 2jo6A17 ASP 11 HB3 0.01 0.04 -0.02 -0.04 2.70 2.68 2jo6A17 ASP 12 H 0.01 0.30 -0.34 -0.55 8.40 7.82 2jo6A17 ASP 12 HA 0.01 0.10 0.50 -0.75 4.63 4.49 2jo6A17 ASP 12 HB2 0.00 -0.07 0.06 -0.04 2.71 2.66 2jo6A17 ASP 12 HB3 0.00 0.08 0.09 -0.04 2.70 2.83 2jo6A17 ILE 13 H 0.01 0.11 -0.29 -0.55 8.25 7.53 2jo6A17 ILE 13 HA 0.01 0.02 0.48 -0.75 4.18 3.94 2jo6A17 ILE 13 HB 0.02 0.03 0.08 -0.04 1.89 1.98 2jo6A17 ILE 13 HG12 -0.01 0.00 -0.16 -0.04 1.49 1.29 2jo6A17 ILE 13 HG13 0.00 -0.01 -0.08 -0.04 1.21 1.08 2jo6A17 ILE 13 HG23 0.02 0.02 -0.17 -0.04 0.93 0.77 2jo6A17 ILE 13 HD13 -0.00 -0.02 -0.17 -0.04 0.88 0.64 2jo6A17 LEU 14 H 0.03 0.11 0.14 -0.55 8.37 8.10 2jo6A17 LEU 14 HA 0.04 0.11 0.38 -0.75 4.35 4.13 2jo6A17 LEU 14 HB2 0.03 -0.04 0.02 -0.04 1.64 1.61 2jo6A17 LEU 14 HB3 0.04 0.03 0.08 -0.04 1.64 1.76 2jo6A17 LEU 14 HG 0.02 0.09 0.04 -0.04 1.64 1.75 2jo6A17 LEU 14 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 2jo6A17 LEU 14 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 2jo6A17 PRO 15 HA 0.05 0.02 0.25 -0.51 4.44 4.25 2jo6A17 PRO 15 HB2 0.06 0.02 0.01 -0.04 2.28 2.32 2jo6A17 PRO 15 HB3 0.03 -0.06 0.01 -0.04 2.02 1.96 2jo6A17 PRO 15 HG2 0.16 0.01 0.08 -0.04 2.03 2.24 2jo6A17 PRO 15 HG3 0.20 0.03 0.08 -0.04 2.03 2.30 2jo6A17 PRO 15 HD2 0.06 0.07 0.17 -0.04 3.68 3.95 2jo6A17 PRO 15 HD3 0.07 0.18 0.17 -0.04 3.65 4.03 2jo6A17 GLU 16 H 0.02 0.28 0.22 -0.55 8.60 8.57 2jo6A17 GLU 16 HA 0.02 -0.07 0.39 -0.75 4.29 3.88 2jo6A17 GLU 16 HB2 0.01 0.21 0.07 -0.04 2.09 2.34 2jo6A17 GLU 16 HB3 0.01 -0.09 0.23 -0.04 1.99 2.10 2jo6A17 GLU 16 HG2 -0.06 0.01 0.08 -0.04 2.34 2.32 2jo6A17 GLU 16 HG3 -0.05 -0.09 -0.26 -0.04 2.34 1.90 2jo6A17 THR 17 H 0.07 0.40 0.07 -0.55 8.28 8.28 2jo6A17 THR 17 HA 0.07 0.16 0.92 -0.75 4.39 4.78 2jo6A17 THR 17 HB 0.04 0.06 -0.03 -0.04 4.32 4.34 2jo6A17 THR 17 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 2jo6A17 GLY 18 H 0.06 0.29 0.22 -0.55 8.43 8.45 2jo6A17 GLY 18 HA2 -0.10 0.28 1.21 -0.51 4.01 4.89 2jo6A17 GLY 18 HA3 -0.10 -0.05 0.34 -0.51 4.01 3.69 2jo6A17 VAL 19 H -0.26 0.80 0.38 -0.55 8.24 8.61 2jo6A17 VAL 19 HA -0.10 0.20 0.95 -0.75 4.13 4.43 2jo6A17 VAL 19 HB -0.07 0.02 0.05 -0.04 2.12 2.08 2jo6A17 VAL 19 HG13 -0.04 0.01 -0.20 -0.04 0.97 0.70 2jo6A17 VAL 19 HG23 -0.09 0.01 -0.10 -0.04 0.95 0.73 2jo6A17 CYS 20 H -0.08 0.21 0.17 -0.55 8.50 8.24 2jo6A17 CYS 20 HA -0.14 0.15 1.06 -0.75 4.58 4.89 2jo6A17 CYS 20 HB2 -0.07 0.06 -0.00 -0.04 2.97 2.92 2jo6A17 CYS 20 HB3 -0.08 -0.07 0.02 -0.04 2.97 2.79 2jo6A17 ALA 21 H -0.12 0.66 0.39 -0.55 8.40 8.79 2jo6A17 ALA 21 HA -0.06 0.18 0.84 -0.75 4.34 4.54 2jo6A17 ALA 21 HB3 -0.08 0.02 -0.09 -0.04 1.41 1.21 2jo6A17 LEU 22 H -0.05 0.24 0.13 -0.55 8.37 8.15 2jo6A17 LEU 22 HA -0.07 0.14 0.98 -0.75 4.35 4.64 2jo6A17 LEU 22 HB2 -0.04 -0.02 -0.09 -0.04 1.64 1.46 2jo6A17 LEU 22 HB3 -0.03 0.02 0.05 -0.04 1.64 1.63 2jo6A17 LEU 22 HG -0.03 -0.02 -0.26 -0.04 1.64 1.29 2jo6A17 LEU 22 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.75 2jo6A17 LEU 22 HD23 -0.02 0.02 -0.59 -0.04 0.89 0.26 2jo6A17 LEU 23 H -0.08 0.71 0.14 -0.55 8.37 8.59 2jo6A17 LEU 23 HA -0.04 0.22 0.91 -0.75 4.35 4.68 2jo6A17 LEU 23 HB2 -0.14 -0.00 -0.10 -0.04 1.64 1.35 2jo6A17 LEU 23 HB3 -0.07 -0.04 0.14 -0.04 1.64 1.63 2jo6A17 LEU 23 HG -0.03 0.10 -0.03 -0.04 1.64 1.64 2jo6A17 LEU 23 HD13 -0.03 0.02 -0.21 -0.04 0.93 0.66 2jo6A17 LEU 23 HD23 0.02 0.01 -0.18 -0.04 0.89 0.70 2jo6A17 GLY 24 H -0.02 0.30 -0.05 -0.55 8.43 8.11 2jo6A17 GLY 24 HA2 -0.01 0.10 0.37 -0.51 4.01 3.96 2jo6A17 GLY 24 HA3 -0.01 0.01 0.41 -0.51 4.01 3.91 2jo6A17 ASP 25 H 0.00 0.33 0.45 -0.55 8.40 8.63 2jo6A17 ASP 25 HA -0.01 0.22 0.85 -0.75 4.63 4.94 2jo6A17 ASP 25 HB2 -0.00 -0.00 -0.04 -0.04 2.71 2.63 2jo6A17 ASP 25 HB3 0.00 -0.02 0.09 -0.04 2.70 2.74 2jo6A17 GLU 26 H 0.01 0.31 0.14 -0.55 8.60 8.51 2jo6A17 GLU 26 HA 0.00 0.22 0.84 -0.75 4.29 4.59 2jo6A17 GLU 26 HB2 0.10 0.05 0.01 -0.04 2.09 2.21 2jo6A17 GLU 26 HB3 0.05 0.04 -0.02 -0.04 1.99 2.02 2jo6A17 GLU 26 HG2 0.06 -0.04 0.24 -0.04 2.34 2.56 2jo6A17 GLU 26 HG3 0.17 0.01 -0.01 -0.04 2.34 2.46 2jo6A17 GLN 27 H -0.01 0.15 0.20 -0.55 8.47 8.27 2jo6A17 GLN 27 HA -0.07 0.17 0.72 -0.75 4.36 4.43 2jo6A17 GLN 27 HB2 -0.03 -0.12 0.22 -0.04 2.15 2.18 2jo6A17 GLN 27 HB3 -0.05 0.06 0.05 -0.04 2.02 2.04 2jo6A17 GLN 27 HG2 -0.02 -0.01 0.06 -0.04 2.40 2.39 2jo6A17 GLN 27 HG3 -0.02 0.04 0.03 -0.04 2.39 2.39 2jo6A17 GLN 27 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.88 2jo6A17 GLN 27 HE22 -0.03 0.01 -0.08 -0.04 7.69 7.55 2jo6A17 VAL 28 H -0.14 0.80 0.40 -0.55 8.24 8.75 2jo6A17 VAL 28 HA -0.26 0.27 1.06 -0.75 4.13 4.44 2jo6A17 VAL 28 HB -0.27 -0.05 -0.09 -0.04 2.12 1.66 2jo6A17 VAL 28 HG13 -0.49 0.02 -0.26 -0.04 0.97 0.20 2jo6A17 VAL 28 HG23 -0.66 0.02 -0.28 -0.04 0.95 -0.01 2jo6A17 ALA 29 H -0.12 0.86 0.24 -0.55 8.40 8.83 2jo6A17 ALA 29 HA -0.24 0.21 1.08 -0.75 4.34 4.63 2jo6A17 ALA 29 HB3 -0.23 -0.02 -0.07 -0.04 1.41 1.05 2jo6A17 ILE 30 H -0.32 0.67 0.28 -0.55 8.25 8.33 2jo6A17 ILE 30 HA -0.07 0.29 0.97 -0.75 4.18 4.61 2jo6A17 ILE 30 HB -0.12 -0.06 0.06 -0.04 1.89 1.73 2jo6A17 ILE 30 HG12 -0.06 0.03 -0.29 -0.04 1.49 1.13 2jo6A17 ILE 30 HG13 -0.13 -0.00 -0.28 -0.04 1.21 0.75 2jo6A17 ILE 30 HG23 0.00 0.00 -0.27 -0.04 0.93 0.63 2jo6A17 ILE 30 HD13 -0.05 -0.01 -0.19 -0.04 0.88 0.59 2jo6A17 PHE 31 H 0.20 0.92 0.37 -0.55 8.34 9.28 2jo6A17 PHE 31 HA 0.04 0.22 1.04 -0.75 4.62 5.18 2jo6A17 PHE 31 HB2 0.13 -0.04 0.07 -0.04 3.15 3.26 2jo6A17 PHE 31 HB3 0.06 0.01 -0.15 -0.04 3.06 2.93 2jo6A17 PHE 31 HD2 0.04 0.08 -0.19 -0.04 7.28 7.17 2jo6A17 PHE 31 HE2 -0.02 0.05 -0.19 -0.04 7.38 7.18 2jo6A17 PHE 31 HZ -0.07 -0.08 -0.45 -0.04 7.32 6.67 2jo6A17 ARG 32 H 0.14 0.85 0.26 -0.55 8.46 9.15 2jo6A17 ARG 32 HA 0.16 0.18 1.08 -0.75 4.34 5.01 2jo6A17 ARG 32 HB2 0.07 -0.06 -0.03 -0.04 1.90 1.84 2jo6A17 ARG 32 HB3 0.08 0.13 0.13 -0.04 1.80 2.09 2jo6A17 ARG 32 HG2 0.10 -0.14 -0.34 -0.04 1.67 1.25 2jo6A17 ARG 32 HG3 0.10 -0.01 -0.08 -0.04 1.67 1.64 2jo6A17 ARG 32 HD2 0.06 -0.07 -0.09 -0.04 3.22 3.07 2jo6A17 ARG 32 HD3 0.07 0.15 -0.31 -0.04 3.22 3.09 2jo6A17 PRO 33 HA -0.04 0.09 0.67 -0.51 4.44 4.65 2jo6A17 PRO 33 HB2 -0.39 0.01 -0.07 -0.04 2.28 1.79 2jo6A17 PRO 33 HB3 -0.07 0.00 -0.04 -0.04 2.02 1.87 2jo6A17 PRO 33 HG2 0.33 0.03 -0.03 -0.04 2.03 2.32 2jo6A17 PRO 33 HG3 0.31 0.01 -0.08 -0.04 2.03 2.23 2jo6A17 PRO 33 HD2 0.30 0.39 0.36 -0.04 3.68 4.70 2jo6A17 PRO 33 HD3 0.34 0.35 -0.02 -0.04 3.65 4.28 2jo6A17 TYR 34 H 0.19 0.37 0.10 -0.55 8.29 8.39 2jo6A17 TYR 34 HA -0.08 0.18 0.93 -0.75 4.56 4.84 2jo6A17 TYR 34 HB2 0.05 0.05 0.24 -0.04 3.06 3.35 2jo6A17 TYR 34 HB3 0.05 -0.06 0.07 -0.04 2.98 3.00 2jo6A17 TYR 34 HD2 0.09 0.08 0.01 -0.04 7.15 7.29 2jo6A17 TYR 34 HE2 0.24 0.02 -0.06 -0.04 6.85 7.01 2jo6A17 HIS 35 H -0.20 0.20 0.08 -0.55 8.41 7.95 2jo6A17 HIS 35 HA 0.07 0.23 0.45 -0.75 4.63 4.62 2jo6A17 HIS 35 HB2 0.04 0.06 0.22 -0.04 3.26 3.54 2jo6A17 HIS 35 HB3 0.05 0.02 0.10 -0.04 3.20 3.32 2jo6A17 HIS 35 HD2 0.09 -0.05 -0.17 -0.04 6.97 6.79 2jo6A17 HIS 35 HE1 0.03 0.01 0.02 -0.04 7.75 7.77 2jo6A17 SER 36 H 0.23 -0.05 -1.09 -0.55 8.46 7.00 2jo6A17 SER 36 HA 0.09 0.27 0.91 -0.75 4.49 5.00 2jo6A17 SER 36 HB2 0.07 -0.18 0.15 -0.04 3.95 3.95 2jo6A17 SER 36 HB3 0.04 0.07 0.08 -0.04 3.93 4.07 2jo6A17 ASP 37 H 0.03 0.02 0.12 -0.55 8.40 8.02 2jo6A17 ASP 37 HA 0.02 0.23 0.66 -0.75 4.63 4.78 2jo6A17 ASP 37 HB2 -0.03 -0.03 0.17 -0.04 2.71 2.78 2jo6A17 ASP 37 HB3 -0.01 0.09 -0.19 -0.04 2.70 2.55 2jo6A17 GLN 38 H 0.05 0.03 0.09 -0.55 8.47 8.10 2jo6A17 GLN 38 HA -0.12 0.21 0.94 -0.75 4.36 4.64 2jo6A17 GLN 38 HB2 -0.21 -0.01 0.05 -0.04 2.15 1.94 2jo6A17 GLN 38 HB3 -0.09 -0.09 0.19 -0.04 2.02 1.99 2jo6A17 GLN 38 HG2 -0.30 -0.02 -0.01 -0.04 2.40 2.03 2jo6A17 GLN 38 HG3 -0.17 0.01 -0.22 -0.04 2.39 1.97 2jo6A17 GLN 38 HE21 -0.38 0.05 0.07 -0.04 6.97 6.67 2jo6A17 GLN 38 HE22 -1.36 -0.02 -0.06 -0.04 7.69 6.20 2jo6A17 VAL 39 H -0.17 0.27 0.19 -0.55 8.24 7.98 2jo6A17 VAL 39 HA 0.09 0.21 1.03 -0.75 4.13 4.70 2jo6A17 VAL 39 HB 0.06 0.08 -0.10 -0.04 2.12 2.12 2jo6A17 VAL 39 HG13 0.05 -0.03 -0.30 -0.04 0.97 0.65 2jo6A17 VAL 39 HG23 0.00 -0.02 -0.21 -0.04 0.95 0.68 2jo6A17 PHE 40 H 0.30 0.75 0.37 -0.55 8.34 9.21 2jo6A17 PHE 40 HA 0.14 0.22 1.01 -0.75 4.62 5.23 2jo6A17 PHE 40 HB2 0.16 -0.10 0.05 -0.04 3.15 3.22 2jo6A17 PHE 40 HB3 0.12 0.16 0.06 -0.04 3.06 3.36 2jo6A17 PHE 40 HD2 0.10 0.04 -0.04 -0.04 7.28 7.33 2jo6A17 PHE 40 HE2 0.21 0.02 -0.04 -0.04 7.38 7.53 2jo6A17 PHE 40 HZ 0.12 -0.02 -0.02 -0.04 7.32 7.36 2jo6A17 ALA 41 H 0.31 0.32 0.17 -0.55 8.40 8.66 2jo6A17 ALA 41 HA 0.16 0.43 1.06 -0.75 4.34 5.24 2jo6A17 ALA 41 HB3 0.06 -0.01 -0.18 -0.04 1.41 1.24 2jo6A17 ILE 42 H 0.15 0.55 0.27 -0.55 8.25 8.67 2jo6A17 ILE 42 HA 0.36 0.21 0.93 -0.75 4.18 4.94 2jo6A17 ILE 42 HB 0.17 -0.07 0.07 -0.04 1.89 2.03 2jo6A17 ILE 42 HG12 0.41 -0.00 -0.11 -0.04 1.49 1.74 2jo6A17 ILE 42 HG13 0.19 0.11 -0.31 -0.04 1.21 1.16 2jo6A17 ILE 42 HG23 0.20 -0.02 -0.21 -0.04 0.93 0.87 2jo6A17 ILE 42 HD13 0.02 -0.03 -0.16 -0.04 0.88 0.68 2jo6A17 SER 43 H 0.21 0.24 0.16 -0.55 8.46 8.52 2jo6A17 SER 43 HA 0.09 0.23 0.73 -0.75 4.49 4.79 2jo6A17 SER 43 HB2 0.08 -0.04 0.19 -0.04 3.95 4.14 2jo6A17 SER 43 HB3 0.07 0.03 0.17 -0.04 3.93 4.16 2jo6A17 ASN 44 H -0.03 0.61 0.15 -0.55 8.53 8.71 2jo6A17 ASN 44 HA -0.03 0.01 0.28 -0.75 4.76 4.26 2jo6A17 ASN 44 HB2 -0.10 -0.04 -0.52 -0.04 2.88 2.18 2jo6A17 ASN 44 HB3 -0.05 -0.00 -0.15 -0.04 2.79 2.54 2jo6A17 ASN 44 HD21 -0.03 0.02 -0.16 -0.04 7.03 6.82 2jo6A17 ASN 44 HD22 -0.04 -0.01 0.03 -0.04 7.74 7.68 2jo6A17 ILE 45 H -0.01 0.05 -0.14 -0.55 8.25 7.60 2jo6A17 ILE 45 HA 0.00 0.22 0.55 -0.75 4.18 4.20 2jo6A17 ILE 45 HB -0.01 -0.06 0.04 -0.04 1.89 1.81 2jo6A17 ILE 45 HG12 -0.02 -0.17 0.01 -0.04 1.49 1.27 2jo6A17 ILE 45 HG13 -0.02 0.01 0.03 -0.04 1.21 1.19 2jo6A17 ILE 45 HG23 0.00 0.14 -0.04 -0.04 0.93 0.99 2jo6A17 ILE 45 HD13 -0.01 0.09 0.03 -0.04 0.88 0.95 2jo6A17 ASP 46 H 0.05 0.19 -0.05 -0.55 8.40 8.05 2jo6A17 ASP 46 HA 0.11 0.11 0.44 -0.75 4.63 4.53 2jo6A17 ASP 46 HB2 0.21 -0.19 -0.03 -0.04 2.71 2.66 2jo6A17 ASP 46 HB3 0.36 -0.11 -0.16 -0.04 2.70 2.75 2jo6A17 PRO 47 HA -0.09 0.16 0.27 -0.51 4.44 4.27 2jo6A17 PRO 47 HB2 -0.21 0.07 0.06 -0.04 2.28 2.15 2jo6A17 PRO 47 HB3 -0.04 0.12 0.07 -0.04 2.02 2.13 2jo6A17 PRO 47 HG2 0.34 -0.17 0.12 -0.04 2.03 2.28 2jo6A17 PRO 47 HG3 0.24 0.09 -0.03 -0.04 2.03 2.28 2jo6A17 PRO 47 HD2 0.28 -0.02 0.16 -0.04 3.68 4.07 2jo6A17 PRO 47 HD3 0.13 0.31 0.22 -0.04 3.65 4.27 2jo6A17 PHE 48 H 0.30 0.05 0.06 -0.55 8.34 8.19 2jo6A17 PHE 48 HA 0.03 0.25 0.57 -0.75 4.62 4.72 2jo6A17 PHE 48 HB2 0.11 -0.08 0.03 -0.04 3.15 3.17 2jo6A17 PHE 48 HB3 0.06 0.08 0.01 -0.04 3.06 3.17 2jo6A17 PHE 48 HD2 0.02 -0.03 0.02 -0.04 7.28 7.25 2jo6A17 PHE 48 HE2 -0.18 0.03 -0.01 -0.04 7.38 7.17 2jo6A17 PHE 48 HZ -0.87 0.04 -0.02 -0.04 7.32 6.43 2jo6A17 PHE 49 H 0.38 -0.10 -0.19 -0.55 8.34 7.87 2jo6A17 PHE 49 HA 0.11 0.17 0.45 -0.75 4.62 4.60 2jo6A17 PHE 49 HB2 0.15 -0.05 -0.02 -0.04 3.15 3.18 2jo6A17 PHE 49 HB3 0.15 -0.10 -0.15 -0.04 3.06 2.92 2jo6A17 PHE 49 HD2 0.09 -0.04 -0.19 -0.04 7.28 7.11 2jo6A17 PHE 49 HE2 0.06 -0.01 -0.08 -0.04 7.38 7.30 2jo6A17 PHE 49 HZ 0.04 0.03 -0.09 -0.04 7.32 7.26 2jo6A17 GLU 50 H 0.16 -0.05 -0.71 -0.55 8.60 7.45 2jo6A17 GLU 50 HA 0.02 0.22 0.29 -0.75 4.29 4.07 2jo6A17 GLU 50 HB2 -0.10 0.18 -0.11 -0.04 2.09 2.02 2jo6A17 GLU 50 HB3 -0.05 -0.06 -0.00 -0.04 1.99 1.84 2jo6A17 GLU 50 HG2 -0.03 0.08 -0.03 -0.04 2.34 2.32 2jo6A17 GLU 50 HG3 -0.01 0.06 -0.34 -0.04 2.34 2.00 2jo6A17 SER 51 H 0.08 0.22 0.15 -0.55 8.46 8.36 2jo6A17 SER 51 HA 0.03 0.21 0.41 -0.75 4.49 4.38 2jo6A17 SER 51 HB2 0.21 -0.10 -0.14 -0.04 3.95 3.88 2jo6A17 SER 51 HB3 0.13 -0.11 0.08 -0.04 3.93 3.99 2jo6A17 SER 52 H 0.05 0.14 0.11 -0.55 8.46 8.21 2jo6A17 SER 52 HA 0.01 0.17 0.48 -0.75 4.49 4.40 2jo6A17 SER 52 HB2 0.00 0.03 -0.04 -0.04 3.95 3.91 2jo6A17 SER 52 HB3 0.01 0.05 0.02 -0.04 3.93 3.97 2jo6A17 VAL 53 H 0.04 0.08 0.07 -0.55 8.24 7.88 2jo6A17 VAL 53 HA -0.01 0.28 0.97 -0.75 4.13 4.62 2jo6A17 VAL 53 HB 0.00 -0.11 -0.09 -0.04 2.12 1.88 2jo6A17 VAL 53 HG13 -0.01 0.02 -0.19 -0.04 0.97 0.75 2jo6A17 VAL 53 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 2jo6A17 LEU 54 H 0.00 0.43 0.15 -0.55 8.37 8.41 2jo6A17 LEU 54 HA 0.04 0.13 0.72 -0.75 4.35 4.48 2jo6A17 LEU 54 HB2 0.08 0.08 -0.01 -0.04 1.64 1.74 2jo6A17 LEU 54 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.54 2jo6A17 LEU 54 HG -0.10 0.11 -0.28 -0.04 1.64 1.34 2jo6A17 LEU 54 HD13 -0.45 0.05 -0.20 -0.04 0.93 0.29 2jo6A17 LEU 54 HD23 -0.32 -0.02 -0.13 -0.04 0.89 0.38 2jo6A17 SER 55 H 0.02 0.05 -0.20 -0.55 8.46 7.78 2jo6A17 SER 55 HA 0.23 0.13 0.21 -0.75 4.49 4.30 2jo6A17 SER 55 HB2 -0.13 0.23 -0.43 -0.04 3.95 3.59 2jo6A17 SER 55 HB3 -0.36 0.05 -0.27 -0.04 3.93 3.31 2jo6A17 ARG 56 H 0.09 0.05 -0.84 -0.55 8.46 7.21 2jo6A17 ARG 56 HA 0.06 0.28 0.81 -0.75 4.34 4.73 2jo6A17 ARG 56 HB2 0.05 -0.01 0.03 -0.04 1.90 1.93 2jo6A17 ARG 56 HB3 0.04 0.03 0.15 -0.04 1.80 1.99 2jo6A17 ARG 56 HG2 0.02 0.12 -0.13 -0.04 1.67 1.64 2jo6A17 ARG 56 HG3 0.02 -0.15 -0.21 -0.04 1.67 1.29 2jo6A17 ARG 56 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 2jo6A17 ARG 56 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 2jo6A17 GLY 57 H 0.14 0.25 -0.46 -0.55 8.43 7.82 2jo6A17 GLY 57 HA2 0.06 0.18 0.92 -0.51 4.01 4.67 2jo6A17 GLY 57 HA3 0.08 -0.04 0.05 -0.51 4.01 3.60 2jo6A17 LEU 58 H 0.04 0.39 0.25 -0.55 8.37 8.50 2jo6A17 LEU 58 HA 0.04 0.18 0.62 -0.75 4.35 4.43 2jo6A17 LEU 58 HB2 0.02 0.07 0.03 -0.04 1.64 1.71 2jo6A17 LEU 58 HB3 0.02 0.02 0.07 -0.04 1.64 1.72 2jo6A17 LEU 58 HG 0.02 -0.10 0.03 -0.04 1.64 1.55 2jo6A17 LEU 58 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 2jo6A17 LEU 58 HD23 0.02 0.04 0.14 -0.04 0.89 1.05 2jo6A17 ILE 59 H 0.01 0.23 0.19 -0.55 8.25 8.13 2jo6A17 ILE 59 HA -0.02 0.15 0.86 -0.75 4.18 4.41 2jo6A17 ILE 59 HB -0.04 0.02 0.11 -0.04 1.89 1.94 2jo6A17 ILE 59 HG12 -0.14 -0.04 -0.20 -0.04 1.49 1.07 2jo6A17 ILE 59 HG13 0.01 0.09 -0.11 -0.04 1.21 1.16 2jo6A17 ILE 59 HG23 -0.10 -0.02 -0.25 -0.04 0.93 0.51 2jo6A17 ILE 59 HD13 0.05 -0.01 -0.22 -0.04 0.88 0.66 2jo6A17 ALA 60 H 0.04 0.86 0.37 -0.55 8.40 9.13 2jo6A17 ALA 60 HA 0.02 0.16 0.94 -0.75 4.34 4.71 2jo6A17 ALA 60 HB3 0.04 0.02 -0.03 -0.04 1.41 1.40 2jo6A17 GLU 61 H 0.04 0.20 0.19 -0.55 8.60 8.49 2jo6A17 GLU 61 HA 0.13 0.25 1.00 -0.75 4.29 4.91 2jo6A17 GLU 61 HB2 0.02 0.05 0.06 -0.04 2.09 2.18 2jo6A17 GLU 61 HB3 0.04 0.05 0.02 -0.04 1.99 2.07 2jo6A17 GLU 61 HG2 0.03 0.05 -0.09 -0.04 2.34 2.29 2jo6A17 GLU 61 HG3 0.03 0.08 -0.04 -0.04 2.34 2.38 2jo6A17 HIS 62 H 0.24 -0.11 0.31 -0.55 8.41 8.30 2jo6A17 HIS 62 HA 0.02 0.24 0.86 -0.75 4.63 4.99 2jo6A17 HIS 62 HB2 -0.02 0.05 -0.31 -0.04 3.26 2.94 2jo6A17 HIS 62 HB3 0.01 -0.02 -0.05 -0.04 3.20 3.10 2jo6A17 HIS 62 HD2 -0.07 0.05 0.04 -0.04 6.97 6.94 2jo6A17 HIS 62 HE1 -0.13 0.01 -0.01 -0.04 7.75 7.57 2jo6A17 GLN 63 H 0.17 -0.30 0.29 -0.55 8.47 8.08 2jo6A17 GLN 63 HA 0.00 0.19 0.56 -0.75 4.36 4.36 2jo6A17 GLN 63 HB2 0.08 0.05 0.17 -0.04 2.15 2.41 2jo6A17 GLN 63 HB3 0.06 0.21 -0.18 -0.04 2.02 2.06 2jo6A17 GLN 63 HG2 0.44 -0.12 -0.18 -0.04 2.40 2.50 2jo6A17 GLN 63 HG3 0.26 0.00 -0.17 -0.04 2.39 2.45 2jo6A17 GLN 63 HE21 0.11 0.03 -0.01 -0.04 6.97 7.06 2jo6A17 GLN 63 HE22 0.13 0.02 -0.04 -0.04 7.69 7.75 2jo6A17 GLY 64 H 0.07 -0.01 0.18 -0.55 8.43 8.13 2jo6A17 GLY 64 HA2 0.05 0.04 0.33 -0.51 4.01 3.92 2jo6A17 GLY 64 HA3 0.04 0.25 0.78 -0.51 4.01 4.57 2jo6A17 GLU 65 H 0.12 -0.20 0.05 -0.55 8.60 8.03 2jo6A17 GLU 65 HA -0.10 0.24 0.86 -0.75 4.29 4.54 2jo6A17 GLU 65 HB2 0.17 -0.05 -0.10 -0.04 2.09 2.06 2jo6A17 GLU 65 HB3 -0.47 -0.01 -0.13 -0.04 1.99 1.34 2jo6A17 GLU 65 HG2 0.04 0.07 -0.47 -0.04 2.34 1.93 2jo6A17 GLU 65 HG3 -0.03 0.02 -0.14 -0.04 2.34 2.14 2jo6A17 LEU 66 H -0.28 0.17 0.09 -0.55 8.37 7.80 2jo6A17 LEU 66 HA -0.08 0.22 0.63 -0.75 4.35 4.37 2jo6A17 LEU 66 HB2 -0.38 -0.12 0.15 -0.04 1.64 1.25 2jo6A17 LEU 66 HB3 -0.23 0.07 -0.06 -0.04 1.64 1.38 2jo6A17 LEU 66 HG -0.11 -0.02 -0.06 -0.04 1.64 1.41 2jo6A17 LEU 66 HD13 -0.16 0.02 -0.08 -0.04 0.93 0.66 2jo6A17 LEU 66 HD23 -0.14 0.02 -0.19 -0.04 0.89 0.54 2jo6A17 TRP 67 H 0.16 0.71 0.39 -0.55 7.97 8.68 2jo6A17 TRP 67 HA -0.09 0.19 0.94 -0.75 4.62 4.91 2jo6A17 TRP 67 HB2 -0.07 0.08 0.10 -0.04 3.23 3.30 2jo6A17 TRP 67 HB3 -0.09 -0.00 -0.11 -0.04 3.23 2.99 2jo6A17 TRP 67 HD1 0.00 0.06 -0.05 -0.04 7.22 7.19 2jo6A17 TRP 67 HE1 0.01 -0.01 -0.14 -0.04 10.20 10.02 2jo6A17 TRP 67 HE3 -0.10 -0.03 -0.47 -0.04 7.59 6.95 2jo6A17 TRP 67 HZ2 -0.03 0.04 -0.11 -0.04 7.44 7.30 2jo6A17 TRP 67 HZ3 -0.12 -0.02 -0.20 -0.04 7.13 6.74 2jo6A17 TRP 67 HH2 -0.06 0.02 -0.11 -0.04 7.19 6.99 2jo6A17 VAL 68 H 0.04 0.74 0.41 -0.55 8.24 8.88 2jo6A17 VAL 68 HA -0.00 0.33 1.05 -0.75 4.13 4.76 2jo6A17 VAL 68 HB -0.31 -0.05 -0.09 -0.04 2.12 1.63 2jo6A17 VAL 68 HG13 -0.21 0.01 0.02 -0.04 0.97 0.75 2jo6A17 VAL 68 HG23 -0.12 0.02 -0.42 -0.04 0.95 0.38 2jo6A17 ALA 69 H 0.04 0.83 0.22 -0.55 8.40 8.95 2jo6A17 ALA 69 HA 0.10 0.44 1.12 -0.75 4.34 5.24 2jo6A17 ALA 69 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.34 2jo6A17 SER 70 H 0.15 0.36 0.20 -0.55 8.46 8.62 2jo6A17 SER 70 HA 0.07 0.23 0.74 -0.75 4.49 4.78 2jo6A17 SER 70 HB2 0.13 -0.12 0.17 -0.04 3.95 4.09 2jo6A17 SER 70 HB3 0.10 0.06 0.04 -0.04 3.93 4.09 2jo6A17 PRO 71 HA 0.02 0.07 0.28 -0.51 4.44 4.30 2jo6A17 PRO 71 HB2 0.03 0.05 0.07 -0.04 2.28 2.40 2jo6A17 PRO 71 HB3 0.02 0.03 0.14 -0.04 2.02 2.18 2jo6A17 PRO 71 HG2 0.04 0.11 0.15 -0.04 2.03 2.29 2jo6A17 PRO 71 HG3 0.03 0.02 0.17 -0.04 2.03 2.22 2jo6A17 PRO 71 HD2 0.05 0.16 0.20 -0.04 3.68 4.05 2jo6A17 PRO 71 HD3 0.06 0.12 0.50 -0.04 3.65 4.29 2jo6A17 LEU 72 H 0.06 -0.01 -0.90 -0.55 8.37 6.97 2jo6A17 LEU 72 HA 0.08 0.14 0.45 -0.75 4.35 4.26 2jo6A17 LEU 72 HB2 0.14 -0.12 0.05 -0.04 1.64 1.67 2jo6A17 LEU 72 HB3 0.21 0.08 -0.04 -0.04 1.64 1.86 2jo6A17 LEU 72 HG 0.10 0.06 0.01 -0.04 1.64 1.76 2jo6A17 LEU 72 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 2jo6A17 LEU 72 HD23 0.17 -0.00 -0.01 -0.04 0.89 1.01 2jo6A17 LYS 73 H 0.02 0.04 -0.03 -0.55 8.42 7.90 2jo6A17 LYS 73 HA 0.05 0.26 0.66 -0.75 4.32 4.53 2jo6A17 LYS 73 HB2 0.02 -0.08 -0.07 -0.04 1.87 1.70 2jo6A17 LYS 73 HB3 0.04 0.03 0.13 -0.04 1.79 1.95 2jo6A17 LYS 73 HG2 0.24 0.02 -0.37 -0.04 1.46 1.30 2jo6A17 LYS 73 HG3 0.42 -0.01 -0.06 -0.04 1.46 1.77 2jo6A17 LYS 73 HD2 0.10 -0.04 0.05 -0.04 1.69 1.76 2jo6A17 LYS 73 HD3 0.08 0.10 0.15 -0.04 1.68 1.97 2jo6A17 LYS 73 HE2 0.11 -0.03 -0.00 -0.04 2.99 3.02 2jo6A17 LYS 73 HE3 0.07 -0.03 0.02 -0.04 2.99 3.01 2jo6A17 LYS 74 H -0.01 0.11 -0.12 -0.55 8.42 7.85 2jo6A17 LYS 74 HA -0.03 0.06 0.29 -0.75 4.32 3.89 2jo6A17 LYS 74 HB2 -0.03 0.00 -0.14 -0.04 1.87 1.66 2jo6A17 LYS 74 HB3 -0.06 0.21 0.17 -0.04 1.79 2.08 2jo6A17 LYS 74 HG2 -0.09 -0.05 -0.06 -0.04 1.46 1.22 2jo6A17 LYS 74 HG3 -0.06 -0.02 -0.08 -0.04 1.46 1.26 2jo6A17 LYS 74 HD2 -0.05 0.01 -0.05 -0.04 1.69 1.56 2jo6A17 LYS 74 HD3 -0.06 0.02 -0.01 -0.04 1.68 1.59 2jo6A17 LYS 74 HE2 -0.11 -0.03 -0.05 -0.04 2.99 2.76 2jo6A17 LYS 74 HE3 -0.09 -0.01 -0.07 -0.04 2.99 2.79 2jo6A17 GLN 75 H -0.03 0.26 0.15 -0.55 8.47 8.31 2jo6A17 GLN 75 HA -0.21 0.23 0.92 -0.75 4.36 4.55 2jo6A17 GLN 75 HB2 -0.28 -0.03 -0.05 -0.04 2.15 1.74 2jo6A17 GLN 75 HB3 -0.31 0.09 -0.10 -0.04 2.02 1.65 2jo6A17 GLN 75 HG2 0.11 -0.06 0.27 -0.04 2.40 2.67 2jo6A17 GLN 75 HG3 0.56 0.01 -0.02 -0.04 2.39 2.91 2jo6A17 GLN 75 HE21 0.13 -0.02 -0.10 -0.04 6.97 6.95 2jo6A17 GLN 75 HE22 0.05 0.06 -0.11 -0.04 7.69 7.65 2jo6A17 ARG 76 H -0.27 0.16 0.11 -0.55 8.46 7.91 2jo6A17 ARG 76 HA 0.05 0.30 0.80 -0.75 4.34 4.74 2jo6A17 ARG 76 HB2 -0.19 -0.08 0.13 -0.04 1.90 1.72 2jo6A17 ARG 76 HB3 -0.14 0.04 -0.06 -0.04 1.80 1.60 2jo6A17 ARG 76 HG2 -0.20 0.06 -0.21 -0.04 1.67 1.28 2jo6A17 ARG 76 HG3 -0.20 -0.00 -0.14 -0.04 1.67 1.29 2jo6A17 ARG 76 HD2 -0.29 0.07 -0.07 -0.04 3.22 2.89 2jo6A17 ARG 76 HD3 -0.42 -0.04 -0.03 -0.04 3.22 2.69 2jo6A17 PHE 77 H 0.30 0.80 0.35 -0.55 8.34 9.23 2jo6A17 PHE 77 HA 0.10 0.07 1.07 -0.75 4.62 5.11 2jo6A17 PHE 77 HB2 -0.06 0.06 0.10 -0.04 3.15 3.21 2jo6A17 PHE 77 HB3 -0.05 0.05 -0.10 -0.04 3.06 2.92 2jo6A17 PHE 77 HD2 0.03 0.13 -0.09 -0.04 7.28 7.30 2jo6A17 PHE 77 HE2 0.03 -0.03 -0.07 -0.04 7.38 7.27 2jo6A17 PHE 77 HZ 0.03 -0.04 -0.09 -0.04 7.32 7.19 2jo6A17 ARG 78 H -0.18 0.72 0.20 -0.55 8.46 8.65 2jo6A17 ARG 78 HA -0.81 0.27 0.91 -0.75 4.34 3.95 2jo6A17 ARG 78 HB2 -1.87 0.03 0.01 -0.04 1.90 0.03 2jo6A17 ARG 78 HB3 -0.56 -0.01 0.25 -0.04 1.80 1.43 2jo6A17 ARG 78 HG2 -0.56 -0.17 -0.11 -0.04 1.67 0.79 2jo6A17 ARG 78 HG3 -1.15 0.01 -0.14 -0.04 1.67 0.35 2jo6A17 ARG 78 HD2 -0.39 0.03 -0.08 -0.04 3.22 2.73 2jo6A17 ARG 78 HD3 -0.67 0.04 -0.08 -0.04 3.22 2.48 2jo6A17 LEU 79 H -0.36 0.51 0.22 -0.55 8.37 8.19 2jo6A17 LEU 79 HA -0.17 0.08 0.20 -0.75 4.35 3.71 2jo6A17 LEU 79 HB2 -0.21 0.03 -0.03 -0.04 1.64 1.39 2jo6A17 LEU 79 HB3 -0.45 0.01 -0.05 -0.04 1.64 1.11 2jo6A17 LEU 79 HG -0.36 0.13 -0.00 -0.04 1.64 1.37 2jo6A17 LEU 79 HD13 -0.44 0.00 -0.25 -0.04 0.93 0.19 2jo6A17 LEU 79 HD23 -0.50 0.00 -0.16 -0.04 0.89 0.19 2jo6A17 SER 80 H -0.52 0.13 -0.36 -0.55 8.46 7.17 2jo6A17 SER 80 HA -1.46 0.15 0.45 -0.75 4.49 2.88 2jo6A17 SER 80 HB2 -0.28 0.10 0.14 -0.04 3.95 3.87 2jo6A17 SER 80 HB3 -0.52 -0.03 0.12 -0.04 3.93 3.46 2jo6A17 ASP 81 H -0.28 0.08 -0.65 -0.55 8.40 7.00 2jo6A17 ASP 81 HA -0.23 0.21 0.76 -0.75 4.63 4.61 2jo6A17 ASP 81 HB2 -0.17 0.10 -0.12 -0.04 2.71 2.48 2jo6A17 ASP 81 HB3 -0.22 -0.10 0.02 -0.04 2.70 2.36 2jo6A17 GLY 82 H -0.16 0.65 0.28 -0.55 8.43 8.65 2jo6A17 GLY 82 HA2 0.05 -0.04 0.24 -0.51 4.01 3.75 2jo6A17 GLY 82 HA3 0.09 0.27 0.87 -0.51 4.01 4.73 2jo6A17 LEU 83 H -0.08 0.06 -0.03 -0.55 8.37 7.77 2jo6A17 LEU 83 HA 0.05 0.11 0.41 -0.75 4.35 4.16 2jo6A17 LEU 83 HB2 -0.04 0.09 0.07 -0.04 1.64 1.72 2jo6A17 LEU 83 HB3 -0.13 -0.08 0.10 -0.04 1.64 1.48 2jo6A17 LEU 83 HG 0.05 -0.06 -0.40 -0.04 1.64 1.18 2jo6A17 LEU 83 HD13 0.03 0.01 -0.00 -0.04 0.93 0.92 2jo6A17 LEU 83 HD23 0.03 0.00 -0.09 -0.04 0.89 0.80 2jo6A17 CYS 84 H 0.10 0.21 0.22 -0.55 8.50 8.49 2jo6A17 CYS 84 HA 0.04 0.16 1.04 -0.75 4.58 5.08 2jo6A17 CYS 84 HB2 0.15 -0.16 0.17 -0.04 2.97 3.08 2jo6A17 CYS 84 HB3 -0.03 0.02 0.13 -0.04 2.97 3.05 2jo6A17 MET 85 H 0.03 0.58 0.30 -0.55 8.47 8.83 2jo6A17 MET 85 HA 0.09 0.10 0.31 -0.75 4.52 4.26 2jo6A17 MET 85 HB2 0.26 0.00 0.09 -0.04 2.15 2.46 2jo6A17 MET 85 HB3 -0.09 0.00 0.11 -0.04 2.03 2.01 2jo6A17 MET 85 HG2 -0.08 0.03 0.04 -0.04 2.63 2.58 2jo6A17 MET 85 HG3 0.01 0.00 0.06 -0.04 2.56 2.60 2jo6A17 MET 85 HE3 -0.15 0.01 -0.01 -0.04 2.10 1.90 2jo6A17 GLU 86 H -0.16 0.01 -0.26 -0.55 8.60 7.64 2jo6A17 GLU 86 HA -0.06 0.23 0.69 -0.75 4.29 4.39 2jo6A17 GLU 86 HB2 -0.11 -0.11 0.09 -0.04 2.09 1.91 2jo6A17 GLU 86 HB3 -0.04 0.07 0.01 -0.04 1.99 1.99 2jo6A17 GLU 86 HG2 -0.25 -0.11 0.05 -0.04 2.34 1.99 2jo6A17 GLU 86 HG3 -0.23 0.02 0.02 -0.04 2.34 2.11 2jo6A17 ASP 87 H 0.03 0.02 -0.11 -0.55 8.40 7.79 2jo6A17 ASP 87 HA 0.09 0.26 0.56 -0.75 4.63 4.79 2jo6A17 ASP 87 HB2 0.25 -0.02 0.11 -0.04 2.71 3.01 2jo6A17 ASP 87 HB3 0.37 0.00 0.21 -0.04 2.70 3.24 2jo6A17 GLU 88 H 0.03 0.22 -0.47 -0.55 8.60 7.84 2jo6A17 GLU 88 HA 0.05 -0.06 0.27 -0.75 4.29 3.80 2jo6A17 GLU 88 HB2 0.01 0.00 -0.04 -0.04 2.09 2.02 2jo6A17 GLU 88 HB3 0.03 0.07 0.05 -0.04 1.99 2.10 2jo6A17 GLU 88 HG2 -0.01 0.03 -0.13 -0.04 2.34 2.19 2jo6A17 GLU 88 HG3 -0.04 0.01 -0.13 -0.04 2.34 2.14 2jo6A17 GLN 89 H -0.07 0.07 -0.42 -0.55 8.47 7.50 2jo6A17 GLN 89 HA -0.21 0.05 0.39 -0.75 4.36 3.85 2jo6A17 GLN 89 HB2 -0.47 -0.02 0.03 -0.04 2.15 1.65 2jo6A17 GLN 89 HB3 -0.66 0.02 0.06 -0.04 2.02 1.40 2jo6A17 GLN 89 HG2 -0.12 -0.04 0.01 -0.04 2.40 2.20 2jo6A17 GLN 89 HG3 -0.17 0.01 0.02 -0.04 2.39 2.20 2jo6A17 GLN 89 HE21 -0.16 -0.00 0.02 -0.04 6.97 6.79 2jo6A17 GLN 89 HE22 -0.10 -0.00 0.01 -0.04 7.69 7.55 2jo6A17 PHE 90 H 0.07 0.67 -0.07 -0.55 8.34 8.46 2jo6A17 PHE 90 HA 0.08 0.18 0.93 -0.75 4.62 5.05 2jo6A17 PHE 90 HB2 0.28 -0.13 0.17 -0.04 3.15 3.44 2jo6A17 PHE 90 HB3 0.22 0.03 0.06 -0.04 3.06 3.33 2jo6A17 PHE 90 HD2 -0.02 0.00 0.02 -0.04 7.28 7.24 2jo6A17 PHE 90 HE2 -0.10 -0.01 -0.02 -0.04 7.38 7.21 2jo6A17 PHE 90 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.22 2jo6A17 SER 91 H 0.34 0.25 0.11 -0.55 8.46 8.61 2jo6A17 SER 91 HA 0.23 -0.20 0.29 -0.75 4.49 4.06 2jo6A17 SER 91 HB2 0.13 0.38 0.06 -0.04 3.95 4.48 2jo6A17 SER 91 HB3 0.15 0.04 0.21 -0.04 3.93 4.28 2jo6A17 VAL 92 H 0.20 0.11 0.18 -0.55 8.24 8.19 2jo6A17 VAL 92 HA 0.13 0.16 0.82 -0.75 4.13 4.49 2jo6A17 VAL 92 HB 0.12 -0.06 0.20 -0.04 2.12 2.34 2jo6A17 VAL 92 HG13 0.14 -0.00 0.02 -0.04 0.97 1.09 2jo6A17 VAL 92 HG23 0.15 0.03 -0.06 -0.04 0.95 1.03 2jo6A17 LYS 93 H 0.10 0.08 0.20 -0.55 8.42 8.24 2jo6A17 LYS 93 HA 0.04 0.21 0.87 -0.75 4.32 4.68 2jo6A17 LYS 93 HB2 -0.25 0.13 0.02 -0.04 1.87 1.74 2jo6A17 LYS 93 HB3 -0.05 0.05 0.07 -0.04 1.79 1.82 2jo6A17 LYS 93 HG2 0.05 -0.06 0.17 -0.04 1.46 1.58 2jo6A17 LYS 93 HG3 0.09 -0.05 0.08 -0.04 1.46 1.54 2jo6A17 LYS 93 HD2 -0.25 0.03 -0.03 -0.04 1.69 1.41 2jo6A17 LYS 93 HD3 -0.07 0.05 0.02 -0.04 1.68 1.63 2jo6A17 LYS 93 HE2 0.03 0.00 0.04 -0.04 2.99 3.02 2jo6A17 LYS 93 HE3 0.16 -0.05 0.01 -0.04 2.99 3.07 2jo6A17 HIS 94 H 0.06 0.20 0.26 -0.55 8.41 8.38 2jo6A17 HIS 94 HA 0.22 0.04 1.03 -0.75 4.63 5.17 2jo6A17 HIS 94 HB2 0.14 0.06 0.14 -0.04 3.26 3.56 2jo6A17 HIS 94 HB3 0.08 -0.02 0.20 -0.04 3.20 3.41 2jo6A17 HIS 94 HD2 0.02 -0.05 0.16 -0.04 6.97 7.05 2jo6A17 HIS 94 HE1 0.04 -0.06 -0.04 -0.04 7.75 7.65 2jo6A17 TYR 95 H 0.43 0.77 0.38 -0.55 8.29 9.32 2jo6A17 TYR 95 HA -0.13 0.21 0.94 -0.75 4.56 4.83 2jo6A17 TYR 95 HB2 0.03 -0.06 -0.10 -0.04 3.06 2.88 2jo6A17 TYR 95 HB3 -0.07 0.09 0.04 -0.04 2.98 3.00 2jo6A17 TYR 95 HD2 -0.03 -0.01 -0.23 -0.04 7.15 6.84 2jo6A17 TYR 95 HE2 -0.03 -0.03 -0.14 -0.04 6.85 6.61 2jo6A17 GLU 96 H -0.01 0.51 0.33 -0.55 8.60 8.88 2jo6A17 GLU 96 HA 0.19 0.18 1.02 -0.75 4.29 4.93 2jo6A17 GLU 96 HB2 -0.25 0.01 0.21 -0.04 2.09 2.01 2jo6A17 GLU 96 HB3 0.23 -0.00 0.06 -0.04 1.99 2.24 2jo6A17 GLU 96 HG2 0.14 0.02 0.02 -0.04 2.34 2.48 2jo6A17 GLU 96 HG3 -0.01 0.00 -0.10 -0.04 2.34 2.19 2jo6A17 ALA 97 H 0.24 0.25 0.26 -0.55 8.40 8.61 2jo6A17 ALA 97 HA 0.49 0.34 1.10 -0.75 4.34 5.52 2jo6A17 ALA 97 HB3 0.12 0.02 -0.13 -0.04 1.41 1.37 2jo6A17 ARG 98 H 0.23 0.60 0.33 -0.55 8.46 9.07 2jo6A17 ARG 98 HA -0.06 0.12 0.59 -0.75 4.34 4.24 2jo6A17 ARG 98 HB2 -0.26 0.00 0.03 -0.04 1.90 1.64 2jo6A17 ARG 98 HB3 -0.26 0.10 -0.03 -0.04 1.80 1.58 2jo6A17 ARG 98 HG2 -1.43 -0.00 -0.14 -0.04 1.67 0.06 2jo6A17 ARG 98 HG3 -0.50 -0.05 -0.12 -0.04 1.67 0.96 2jo6A17 ARG 98 HD2 -0.82 0.03 -0.09 -0.04 3.22 2.30 2jo6A17 ARG 98 HD3 -1.58 -0.01 -0.10 -0.04 3.22 1.49 2jo6A17 VAL 99 H -0.08 0.24 0.15 -0.55 8.24 8.00 2jo6A17 VAL 99 HA -0.03 0.18 0.70 -0.75 4.13 4.22 2jo6A17 VAL 99 HB -0.04 0.02 0.21 -0.04 2.12 2.26 2jo6A17 VAL 99 HG13 -0.02 -0.05 -0.26 -0.04 0.97 0.61 2jo6A17 VAL 99 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.86 2jo6A17 LYS 100 H -0.05 0.75 0.33 -0.55 8.42 8.89 2jo6A17 LYS 100 HA -0.10 0.11 0.73 -0.75 4.32 4.31 2jo6A17 LYS 100 HB2 -0.12 0.04 0.05 -0.04 1.87 1.80 2jo6A17 LYS 100 HB3 -0.04 0.01 0.19 -0.04 1.79 1.90 2jo6A17 LYS 100 HG2 -0.06 -0.01 -0.12 -0.04 1.46 1.23 2jo6A17 LYS 100 HG3 -0.12 0.01 0.01 -0.04 1.46 1.31 2jo6A17 LYS 100 HD2 -0.07 0.01 -0.02 -0.04 1.69 1.56 2jo6A17 LYS 100 HD3 -0.05 0.03 -0.02 -0.04 1.68 1.60 2jo6A17 LYS 100 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.87 2jo6A17 LYS 100 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 2jo6A17 ASP 101 H -0.06 0.29 0.17 -0.55 8.40 8.26 2jo6A17 ASP 101 HA -0.03 0.07 0.30 -0.75 4.63 4.21 2jo6A17 ASP 101 HB2 -0.02 0.02 0.17 -0.04 2.71 2.84 2jo6A17 ASP 101 HB3 -0.03 -0.00 -0.00 -0.04 2.70 2.62 2jo6A17 GLY 102 H -0.03 0.06 -0.95 -0.55 8.43 6.96 2jo6A17 GLY 102 HA2 -0.01 0.02 0.22 -0.51 4.01 3.73 2jo6A17 GLY 102 HA3 -0.01 0.23 0.88 -0.51 4.01 4.60 2jo6A17 VAL 103 H -0.02 0.76 -0.08 -0.55 8.24 8.35 2jo6A17 VAL 103 HA 0.00 0.07 0.98 -0.75 4.13 4.43 2jo6A17 VAL 103 HB -0.00 0.05 0.07 -0.04 2.12 2.20 2jo6A17 VAL 103 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 2jo6A17 VAL 103 HG23 -0.00 0.01 -0.12 -0.04 0.95 0.79 2jo6A17 VAL 104 H 0.01 0.82 0.39 -0.55 8.24 8.91 2jo6A17 VAL 104 HA 0.02 0.07 0.57 -0.75 4.13 4.04 2jo6A17 VAL 104 HB 0.02 -0.23 0.18 -0.04 2.12 2.05 2jo6A17 VAL 104 HG13 0.04 0.01 -0.25 -0.04 0.97 0.73 2jo6A17 VAL 104 HG23 0.01 0.03 -0.15 -0.04 0.95 0.80 2jo6A17 GLN 105 H 0.07 0.54 0.39 -0.55 8.47 8.92 2jo6A17 GLN 105 HA 0.15 0.33 0.84 -0.75 4.36 4.93 2jo6A17 GLN 105 HB2 0.17 -0.04 0.09 -0.04 2.15 2.33 2jo6A17 GLN 105 HB3 0.34 0.02 -0.22 -0.04 2.02 2.12 2jo6A17 GLN 105 HG2 0.01 0.06 -0.02 -0.04 2.40 2.41 2jo6A17 GLN 105 HG3 -0.06 -0.06 -0.02 -0.04 2.39 2.21 2jo6A17 GLN 105 HE21 0.18 0.12 -0.32 -0.04 6.97 6.92 2jo6A17 GLN 105 HE22 0.08 -0.09 -0.10 -0.04 7.69 7.54 2jo6A17 LEU 106 H 0.17 0.78 0.20 -0.55 8.37 8.96 2jo6A17 LEU 106 HA 0.18 0.29 1.08 -0.75 4.35 5.14 2jo6A17 LEU 106 HB2 0.00 -0.00 0.02 -0.04 1.64 1.62 2jo6A17 LEU 106 HB3 -0.01 0.00 -0.12 -0.04 1.64 1.47 2jo6A17 LEU 106 HG 0.03 -0.02 -0.34 -0.04 1.64 1.28 2jo6A17 LEU 106 HD13 -0.10 -0.01 -0.23 -0.04 0.93 0.54 2jo6A17 LEU 106 HD23 0.08 0.04 -0.26 -0.04 0.89 0.70 2jo6A17 ARG 107 H -0.31 0.92 0.33 -0.55 8.46 8.85 2jo6A17 ARG 107 HA -0.50 0.32 0.96 -0.75 4.34 4.36 2jo6A17 ARG 107 HB2 -2.91 -0.05 -0.13 -0.04 1.90 -1.23 2jo6A17 ARG 107 HB3 -1.29 -0.02 0.14 -0.04 1.80 0.59 2jo6A17 ARG 107 HG2 -0.47 0.09 -0.25 -0.04 1.67 1.00 2jo6A17 ARG 107 HG3 -0.68 -0.11 -0.12 -0.04 1.67 0.72 2jo6A17 ARG 107 HD2 -0.80 -0.04 -0.09 -0.04 3.22 2.25 2jo6A17 ARG 107 HD3 -0.46 -0.02 -0.04 -0.04 3.22 2.66 2jo6A17 GLY 108 H -0.17 0.27 0.02 -0.55 8.43 8.01 2jo6A17 GLY 108 HA2 -0.16 0.16 0.62 -0.51 4.01 4.12 2jo6A17 GLY 108 HA3 0.13 -0.05 0.35 -0.51 4.01 3.92 2jo6A17 GLY 109 H 0.02 0.08 0.05 -0.55 8.43 8.02 2jo6A17 GLY 109 HA2 -0.06 0.32 0.86 -0.51 4.01 4.62 2jo6A17 GLY 109 HA3 -0.02 -0.07 0.39 -0.51 4.01 3.80 2jo6A17 SER 110 H -0.02 0.09 0.05 -0.55 8.46 8.03 2jo6A17 SER 110 HA -0.02 0.18 0.42 -0.75 4.49 4.31 2jo6A17 SER 110 HB2 -0.02 0.02 -0.02 -0.04 3.95 3.89 2jo6A17 SER 110 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94