============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 9 1.040 4.627 -11.011 -8.751 -99.200 -91.000 TRP6 9 1.020 3.026 -12.221 -7.531 -99.200 -91.000 PHE 17 1.000 -0.587 -13.316 -24.964 -99.200 -91.000 TYR 20 0.840 -4.362 -8.208 -25.011 -99.200 -91.000 PHE 63 1.000 6.925 -1.024 -17.428 -99.200 -91.000 PHE 71 1.000 6.056 2.911 -19.224 -99.200 -91.000 PHE 87 1.000 -2.905 -0.413 -5.696 -99.200 -91.000 HIS 95 0.900 -5.881 3.536 -20.914 -99.200 -91.000 TRP 98 1.040 -1.277 0.331 -30.190 -99.200 -91.000 TRP6 98 1.020 -2.430 -0.710 -28.424 -99.200 -91.000 TYR 129 0.840 2.218 -12.735 -15.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jjjA12 THR 3 HA 0.12 -0.09 0.18 -0.75 4.39 3.85 1jjjA12 THR 3 HB -0.06 0.00 -0.09 -0.04 4.32 4.13 1jjjA12 THR 3 HG23 0.17 0.00 0.01 -0.04 1.22 1.37 1jjjA12 VAL 4 H -1.12 0.11 -0.02 -0.55 8.24 6.66 1jjjA12 VAL 4 HA -0.54 0.04 0.32 -0.75 4.13 3.19 1jjjA12 VAL 4 HB -0.90 -0.02 -0.05 -0.04 2.12 1.10 1jjjA12 VAL 4 HG13 -0.21 0.05 -0.11 -0.04 0.97 0.66 1jjjA12 VAL 4 HG23 -0.20 0.01 -0.11 -0.04 0.95 0.61 1jjjA12 GLN 5 H -0.14 0.84 0.54 -0.55 8.47 9.17 1jjjA12 GLN 5 HA -0.03 0.02 0.42 -0.75 4.36 4.01 1jjjA12 GLN 5 HB2 -0.05 0.01 0.20 -0.04 2.15 2.27 1jjjA12 GLN 5 HB3 -0.03 0.07 0.16 -0.04 2.02 2.18 1jjjA12 GLN 5 HG2 -0.00 0.03 -0.09 -0.04 2.40 2.30 1jjjA12 GLN 5 HG3 -0.02 -0.03 0.08 -0.04 2.39 2.38 1jjjA12 GLN 5 HE21 -0.00 0.02 -0.04 -0.04 6.97 6.90 1jjjA12 GLN 5 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1jjjA12 GLN 6 H -0.01 0.17 -0.28 -0.55 8.47 7.80 1jjjA12 GLN 6 HA 0.09 0.15 0.53 -0.75 4.36 4.37 1jjjA12 GLN 6 HB2 0.05 0.01 -0.01 -0.04 2.15 2.16 1jjjA12 GLN 6 HB3 0.09 0.02 0.02 -0.04 2.02 2.12 1jjjA12 GLN 6 HG2 0.05 0.01 0.00 -0.04 2.40 2.42 1jjjA12 GLN 6 HG3 0.05 0.02 0.01 -0.04 2.39 2.43 1jjjA12 GLN 6 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 1jjjA12 GLN 6 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 1jjjA12 LEU 7 H 0.02 0.21 -0.52 -0.55 8.37 7.54 1jjjA12 LEU 7 HA 0.01 0.06 0.54 -0.75 4.35 4.20 1jjjA12 LEU 7 HB2 -0.03 0.13 -0.04 -0.04 1.64 1.66 1jjjA12 LEU 7 HB3 -0.11 -0.04 0.03 -0.04 1.64 1.47 1jjjA12 LEU 7 HG 0.02 -0.11 -0.03 -0.04 1.64 1.48 1jjjA12 LEU 7 HD13 0.11 -0.02 -0.02 -0.04 0.93 0.95 1jjjA12 LEU 7 HD23 -0.04 0.04 -0.04 -0.04 0.89 0.81 1jjjA12 GLU 8 H 0.13 0.27 -0.40 -0.55 8.60 8.06 1jjjA12 GLU 8 HA 0.19 0.06 0.43 -0.75 4.29 4.21 1jjjA12 GLU 8 HB2 0.05 0.14 0.17 -0.04 2.09 2.40 1jjjA12 GLU 8 HB3 0.04 -0.01 0.09 -0.04 1.99 2.07 1jjjA12 GLU 8 HG2 0.01 -0.07 -0.23 -0.04 2.34 2.02 1jjjA12 GLU 8 HG3 0.00 0.12 -0.07 -0.04 2.34 2.35 1jjjA12 GLY 9 H 0.14 0.57 0.38 -0.55 8.43 8.97 1jjjA12 GLY 9 HA2 -0.11 -0.02 0.37 -0.51 4.01 3.74 1jjjA12 GLY 9 HA3 -0.33 0.15 0.58 -0.51 4.01 3.90 1jjjA12 ARG 10 H -0.30 0.21 0.18 -0.55 8.46 7.99 1jjjA12 ARG 10 HA -0.04 0.11 0.70 -0.75 4.34 4.37 1jjjA12 ARG 10 HB2 -0.08 -0.03 0.10 -0.04 1.90 1.84 1jjjA12 ARG 10 HB3 -0.15 0.17 0.27 -0.04 1.80 2.05 1jjjA12 ARG 10 HG2 -0.04 -0.02 -0.16 -0.04 1.67 1.41 1jjjA12 ARG 10 HG3 -0.01 -0.01 -0.10 -0.04 1.67 1.50 1jjjA12 ARG 10 HD2 -0.06 0.04 0.01 -0.04 3.22 3.16 1jjjA12 ARG 10 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1jjjA12 TRP 11 H 0.19 0.66 0.14 -0.55 7.97 8.41 1jjjA12 TRP 11 HA 0.04 0.30 0.76 -0.75 4.62 4.98 1jjjA12 TRP 11 HB2 -0.11 0.09 0.17 -0.04 3.23 3.34 1jjjA12 TRP 11 HB3 -0.02 -0.07 -0.11 -0.04 3.23 2.98 1jjjA12 TRP 11 HD1 -0.08 0.11 -0.02 -0.04 7.22 7.19 1jjjA12 TRP 11 HE1 -0.05 0.36 -0.42 -0.04 10.20 10.05 1jjjA12 TRP 11 HE3 0.06 -0.00 -0.57 -0.04 7.59 7.04 1jjjA12 TRP 11 HZ2 -0.01 0.20 -0.18 -0.04 7.44 7.40 1jjjA12 TRP 11 HZ3 0.03 -0.09 0.04 -0.04 7.13 7.06 1jjjA12 TRP 11 HH2 0.01 -0.00 -0.13 -0.04 7.19 7.02 1jjjA12 ARG 12 H 0.22 0.60 0.26 -0.55 8.46 8.98 1jjjA12 ARG 12 HA 0.18 0.33 0.85 -0.75 4.34 4.95 1jjjA12 ARG 12 HB2 0.06 -0.07 -0.01 -0.04 1.90 1.84 1jjjA12 ARG 12 HB3 0.06 -0.04 0.10 -0.04 1.80 1.88 1jjjA12 ARG 12 HG2 0.01 0.16 -0.22 -0.04 1.67 1.58 1jjjA12 ARG 12 HG3 0.03 0.06 -0.17 -0.04 1.67 1.55 1jjjA12 ARG 12 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.09 1jjjA12 ARG 12 HD3 0.00 0.04 -0.03 -0.04 3.22 3.19 1jjjA12 LEU 13 H 0.01 0.45 0.15 -0.55 8.37 8.43 1jjjA12 LEU 13 HA -0.69 0.04 0.40 -0.75 4.35 3.34 1jjjA12 LEU 13 HB2 -0.52 0.02 0.12 -0.04 1.64 1.22 1jjjA12 LEU 13 HB3 -0.21 -0.07 0.15 -0.04 1.64 1.47 1jjjA12 LEU 13 HG -0.31 0.03 -0.25 -0.04 1.64 1.06 1jjjA12 LEU 13 HD13 -0.77 0.01 -0.01 -0.04 0.93 0.12 1jjjA12 LEU 13 HD23 -0.31 0.02 0.02 -0.04 0.89 0.58 1jjjA12 VAL 14 H -0.22 0.60 0.42 -0.55 8.24 8.48 1jjjA12 VAL 14 HA -0.07 0.17 0.86 -0.75 4.13 4.33 1jjjA12 VAL 14 HB -0.02 -0.04 0.04 -0.04 2.12 2.06 1jjjA12 VAL 14 HG13 -0.00 0.03 -0.11 -0.04 0.97 0.84 1jjjA12 VAL 14 HG23 0.00 -0.02 -0.04 -0.04 0.95 0.85 1jjjA12 ASP 15 H -0.10 0.21 0.32 -0.55 8.40 8.29 1jjjA12 ASP 15 HA -0.05 0.15 0.81 -0.75 4.63 4.79 1jjjA12 ASP 15 HB2 -0.03 0.05 0.13 -0.04 2.71 2.82 1jjjA12 ASP 15 HB3 -0.04 -0.09 0.22 -0.04 2.70 2.75 1jjjA12 SER 16 H -0.04 0.05 0.16 -0.55 8.46 8.08 1jjjA12 SER 16 HA -0.08 0.26 0.25 -0.75 4.49 4.16 1jjjA12 SER 16 HB2 -0.07 0.05 0.05 -0.04 3.95 3.93 1jjjA12 SER 16 HB3 -0.11 -0.11 0.14 -0.04 3.93 3.81 1jjjA12 LYS 17 H -0.01 0.20 0.14 -0.55 8.42 8.19 1jjjA12 LYS 17 HA 0.04 0.03 0.55 -0.75 4.32 4.18 1jjjA12 LYS 17 HB2 0.02 0.04 0.12 -0.04 1.87 2.01 1jjjA12 LYS 17 HB3 0.01 0.01 0.16 -0.04 1.79 1.93 1jjjA12 LYS 17 HG2 -0.00 0.07 0.20 -0.04 1.46 1.69 1jjjA12 LYS 17 HG3 0.01 -0.02 0.14 -0.04 1.46 1.55 1jjjA12 LYS 17 HD2 0.01 0.02 0.04 -0.04 1.69 1.71 1jjjA12 LYS 17 HD3 0.00 0.00 0.06 -0.04 1.68 1.71 1jjjA12 LYS 17 HE2 0.00 0.02 0.01 -0.04 2.99 2.99 1jjjA12 LYS 17 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1jjjA12 GLY 18 H 0.06 0.13 0.27 -0.55 8.43 8.34 1jjjA12 GLY 18 HA2 0.06 -0.02 0.39 -0.51 4.01 3.92 1jjjA12 GLY 18 HA3 0.06 0.40 0.78 -0.51 4.01 4.74 1jjjA12 PHE 19 H 0.19 0.39 -0.11 -0.55 8.34 8.25 1jjjA12 PHE 19 HA 0.09 0.09 0.32 -0.75 4.62 4.36 1jjjA12 PHE 19 HB2 0.00 0.02 -0.05 -0.04 3.15 3.09 1jjjA12 PHE 19 HB3 0.02 0.10 0.12 -0.04 3.06 3.26 1jjjA12 PHE 19 HD2 0.04 0.01 -0.09 -0.04 7.28 7.19 1jjjA12 PHE 19 HE2 0.13 0.02 -0.19 -0.04 7.38 7.31 1jjjA12 PHE 19 HZ 0.08 -0.02 -0.08 -0.04 7.32 7.26 1jjjA12 ASP 20 H 0.07 0.13 -0.01 -0.55 8.40 8.04 1jjjA12 ASP 20 HA -0.14 0.11 0.48 -0.75 4.63 4.32 1jjjA12 ASP 20 HB2 0.02 0.07 0.10 -0.04 2.71 2.86 1jjjA12 ASP 20 HB3 0.01 -0.03 0.08 -0.04 2.70 2.72 1jjjA12 GLU 21 H 0.02 0.05 -0.23 -0.55 8.60 7.89 1jjjA12 GLU 21 HA 0.01 0.06 0.43 -0.75 4.29 4.03 1jjjA12 GLU 21 HB2 0.06 0.13 0.03 -0.04 2.09 2.27 1jjjA12 GLU 21 HB3 0.05 0.02 -0.02 -0.04 1.99 1.99 1jjjA12 GLU 21 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 1jjjA12 GLU 21 HG3 0.02 -0.07 0.03 -0.04 2.34 2.28 1jjjA12 TYR 22 H 0.11 0.35 -0.29 -0.55 8.29 7.91 1jjjA12 TYR 22 HA 0.00 0.00 0.50 -0.75 4.56 4.32 1jjjA12 TYR 22 HB2 0.05 0.06 -0.02 -0.04 3.06 3.11 1jjjA12 TYR 22 HB3 -0.05 0.10 0.14 -0.04 2.98 3.14 1jjjA12 TYR 22 HD2 0.06 0.02 -0.04 -0.04 7.15 7.15 1jjjA12 TYR 22 HE2 0.15 -0.04 -0.25 -0.04 6.85 6.67 1jjjA12 MET 23 H -0.22 0.63 -0.01 -0.55 8.47 8.32 1jjjA12 MET 23 HA -0.25 0.01 0.43 -0.75 4.52 3.97 1jjjA12 MET 23 HB2 -0.20 -0.06 0.01 -0.04 2.15 1.86 1jjjA12 MET 23 HB3 -0.44 0.01 0.01 -0.04 2.03 1.57 1jjjA12 MET 23 HG2 -0.46 0.18 0.10 -0.04 2.63 2.40 1jjjA12 MET 23 HG3 -0.19 -0.01 -0.03 -0.04 2.56 2.29 1jjjA12 MET 23 HE3 -0.10 -0.02 -0.13 -0.04 2.10 1.81 1jjjA12 LYS 24 H -0.09 0.41 -0.21 -0.55 8.42 7.97 1jjjA12 LYS 24 HA -0.05 0.07 0.77 -0.75 4.32 4.36 1jjjA12 LYS 24 HB2 -0.02 -0.02 0.04 -0.04 1.87 1.83 1jjjA12 LYS 24 HB3 -0.03 -0.04 0.09 -0.04 1.79 1.76 1jjjA12 LYS 24 HG2 -0.02 -0.07 -0.04 -0.04 1.46 1.28 1jjjA12 LYS 24 HG3 -0.03 0.16 0.16 -0.04 1.46 1.71 1jjjA12 LYS 24 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.57 1jjjA12 LYS 24 HD3 -0.00 -0.08 0.01 -0.04 1.68 1.56 1jjjA12 LYS 24 HE2 -0.00 0.23 0.04 -0.04 2.99 3.22 1jjjA12 LYS 24 HE3 -0.01 0.01 -0.31 -0.04 2.99 2.64 1jjjA12 GLU 25 H -0.06 0.30 -0.23 -0.55 8.60 8.07 1jjjA12 GLU 25 HA -0.02 0.06 0.51 -0.75 4.29 4.10 1jjjA12 GLU 25 HB2 -0.00 0.16 0.20 -0.04 2.09 2.41 1jjjA12 GLU 25 HB3 -0.03 0.02 0.12 -0.04 1.99 2.05 1jjjA12 GLU 25 HG2 0.02 -0.12 0.04 -0.04 2.34 2.24 1jjjA12 GLU 25 HG3 -0.00 0.03 0.06 -0.04 2.34 2.38 1jjjA12 LEU 26 H -0.16 0.60 0.04 -0.55 8.37 8.30 1jjjA12 LEU 26 HA 0.25 0.03 0.40 -0.75 4.35 4.27 1jjjA12 LEU 26 HB2 -0.18 0.01 -0.04 -0.04 1.64 1.39 1jjjA12 LEU 26 HB3 -0.16 -0.03 -0.20 -0.04 1.64 1.21 1jjjA12 LEU 26 HG -0.82 0.15 -0.11 -0.04 1.64 0.81 1jjjA12 LEU 26 HD13 -0.28 -0.03 -0.16 -0.04 0.93 0.42 1jjjA12 LEU 26 HD23 -0.25 -0.01 -0.12 -0.04 0.89 0.47 1jjjA12 GLY 27 H -0.02 0.16 -0.48 -0.55 8.43 7.54 1jjjA12 GLY 27 HA2 0.02 0.05 0.25 -0.51 4.01 3.81 1jjjA12 GLY 27 HA3 0.09 0.13 0.71 -0.51 4.01 4.43 1jjjA12 VAL 28 H -0.04 0.30 0.14 -0.55 8.24 8.09 1jjjA12 VAL 28 HA -0.04 0.09 0.76 -0.75 4.13 4.18 1jjjA12 VAL 28 HB -0.08 0.17 0.03 -0.04 2.12 2.21 1jjjA12 VAL 28 HG13 -0.04 0.00 -0.17 -0.04 0.97 0.72 1jjjA12 VAL 28 HG23 -0.11 -0.03 -0.24 -0.04 0.95 0.53 1jjjA12 GLY 29 H -0.02 0.15 0.10 -0.55 8.43 8.11 1jjjA12 GLY 29 HA2 -0.01 0.12 0.44 -0.51 4.01 4.05 1jjjA12 GLY 29 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 1jjjA12 ILE 30 H -0.01 0.20 0.16 -0.55 8.25 8.06 1jjjA12 ILE 30 HA -0.01 0.10 0.28 -0.75 4.18 3.79 1jjjA12 ILE 30 HB -0.00 0.05 0.05 -0.04 1.89 1.95 1jjjA12 ILE 30 HG12 -0.00 0.07 0.06 -0.04 1.49 1.58 1jjjA12 ILE 30 HG13 -0.00 -0.09 0.14 -0.04 1.21 1.22 1jjjA12 ILE 30 HG23 -0.01 0.03 0.06 -0.04 0.93 0.98 1jjjA12 ILE 30 HD13 -0.00 0.03 -0.04 -0.04 0.88 0.83 1jjjA12 ALA 31 H -0.00 0.10 -0.07 -0.55 8.40 7.89 1jjjA12 ALA 31 HA 0.01 0.10 0.55 -0.75 4.34 4.24 1jjjA12 ALA 31 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 1jjjA12 LEU 32 H -0.00 0.09 -0.23 -0.55 8.37 7.68 1jjjA12 LEU 32 HA 0.01 0.10 0.54 -0.75 4.35 4.25 1jjjA12 LEU 32 HB2 -0.01 0.02 0.08 -0.04 1.64 1.69 1jjjA12 LEU 32 HB3 -0.00 0.01 0.01 -0.04 1.64 1.62 1jjjA12 LEU 32 HG -0.00 -0.11 0.04 -0.04 1.64 1.53 1jjjA12 LEU 32 HD13 -0.02 -0.05 0.00 -0.04 0.93 0.82 1jjjA12 LEU 32 HD23 0.01 0.04 0.07 -0.04 0.89 0.97 1jjjA12 ARG 33 H -0.01 0.57 -0.16 -0.55 8.46 8.31 1jjjA12 ARG 33 HA -0.03 0.03 0.44 -0.75 4.34 4.03 1jjjA12 ARG 33 HB2 -0.02 0.04 0.02 -0.04 1.90 1.90 1jjjA12 ARG 33 HB3 -0.04 -0.04 -0.05 -0.04 1.80 1.63 1jjjA12 ARG 33 HG2 -0.08 -0.05 -0.18 -0.04 1.67 1.31 1jjjA12 ARG 33 HG3 -0.04 0.11 -0.35 -0.04 1.67 1.35 1jjjA12 ARG 33 HD2 -0.04 0.27 -0.12 -0.04 3.22 3.29 1jjjA12 ARG 33 HD3 -0.03 -0.09 -0.13 -0.04 3.22 2.93 1jjjA12 LYS 34 H 0.01 0.53 -0.10 -0.55 8.42 8.31 1jjjA12 LYS 34 HA 0.02 0.01 0.50 -0.75 4.32 4.10 1jjjA12 LYS 34 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 1jjjA12 LYS 34 HB3 0.01 0.06 0.17 -0.04 1.79 2.00 1jjjA12 LYS 34 HG2 0.02 0.02 -0.11 -0.04 1.46 1.35 1jjjA12 LYS 34 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 1jjjA12 LYS 34 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1jjjA12 LYS 34 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1jjjA12 LYS 34 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1jjjA12 LYS 34 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1jjjA12 MET 35 H 0.02 0.52 -0.10 -0.55 8.47 8.37 1jjjA12 MET 35 HA 0.03 -0.01 0.50 -0.75 4.52 4.29 1jjjA12 MET 35 HB2 0.02 0.05 0.13 -0.04 2.15 2.30 1jjjA12 MET 35 HB3 0.03 0.05 0.19 -0.04 2.03 2.26 1jjjA12 MET 35 HG2 0.04 -0.03 -0.19 -0.04 2.63 2.40 1jjjA12 MET 35 HG3 0.02 -0.05 -0.01 -0.04 2.56 2.48 1jjjA12 MET 35 HE3 0.03 0.03 -0.07 -0.04 2.10 2.05 1jjjA12 GLY 36 H 0.07 0.65 -0.10 -0.55 8.43 8.50 1jjjA12 GLY 36 HA2 0.15 0.02 0.37 -0.51 4.01 4.04 1jjjA12 GLY 36 HA3 0.23 0.01 0.25 -0.51 4.01 3.99 1jjjA12 ALA 37 H 0.12 0.45 -0.22 -0.55 8.40 8.20 1jjjA12 ALA 37 HA 0.20 -0.01 0.50 -0.75 4.34 4.28 1jjjA12 ALA 37 HB3 0.08 -0.01 0.09 -0.04 1.41 1.52 1jjjA12 MET 38 H 0.06 0.35 -0.14 -0.55 8.47 8.19 1jjjA12 MET 38 HA 0.02 0.07 0.66 -0.75 4.52 4.52 1jjjA12 MET 38 HB2 0.02 -0.06 0.09 -0.04 2.15 2.15 1jjjA12 MET 38 HB3 0.02 -0.05 0.08 -0.04 2.03 2.04 1jjjA12 MET 38 HG2 0.03 0.22 0.18 -0.04 2.63 3.02 1jjjA12 MET 38 HG3 0.02 -0.02 -0.06 -0.04 2.56 2.47 1jjjA12 MET 38 HE3 0.02 -0.02 -0.10 -0.04 2.10 1.96 1jjjA12 ALA 39 H 0.04 0.46 -0.11 -0.55 8.40 8.25 1jjjA12 ALA 39 HA 0.01 -0.08 0.41 -0.75 4.34 3.92 1jjjA12 ALA 39 HB3 0.04 -0.02 0.01 -0.04 1.41 1.40 1jjjA12 LYS 40 H -0.01 0.16 0.18 -0.55 8.42 8.21 1jjjA12 LYS 40 HA -0.08 0.19 0.84 -0.75 4.32 4.52 1jjjA12 LYS 40 HB2 -0.07 0.17 0.14 -0.04 1.87 2.07 1jjjA12 LYS 40 HB3 -0.06 0.05 -0.01 -0.04 1.79 1.73 1jjjA12 LYS 40 HG2 -0.02 0.02 0.15 -0.04 1.46 1.57 1jjjA12 LYS 40 HG3 -0.01 -0.10 0.19 -0.04 1.46 1.49 1jjjA12 LYS 40 HD2 -0.03 0.14 0.09 -0.04 1.69 1.85 1jjjA12 LYS 40 HD3 -0.03 0.02 0.06 -0.04 1.68 1.70 1jjjA12 LYS 40 HE2 -0.01 -0.01 0.06 -0.04 2.99 2.98 1jjjA12 LYS 40 HE3 -0.01 -0.06 0.05 -0.04 2.99 2.93 1jjjA12 PRO 41 HA 0.04 0.14 0.44 -0.51 4.44 4.54 1jjjA12 PRO 41 HB2 0.08 -0.04 -0.26 -0.04 2.28 2.02 1jjjA12 PRO 41 HB3 0.05 0.01 -0.18 -0.04 2.02 1.86 1jjjA12 PRO 41 HG2 0.16 -0.02 0.02 -0.04 2.03 2.14 1jjjA12 PRO 41 HG3 0.07 0.03 -0.04 -0.04 2.03 2.05 1jjjA12 PRO 41 HD2 -0.07 0.09 0.19 -0.04 3.68 3.85 1jjjA12 PRO 41 HD3 -0.01 0.27 -0.16 -0.04 3.65 3.71 1jjjA12 ASP 42 H 0.05 0.61 0.30 -0.55 8.40 8.82 1jjjA12 ASP 42 HA 0.11 0.14 0.64 -0.75 4.63 4.76 1jjjA12 ASP 42 HB2 0.03 -0.01 0.24 -0.04 2.71 2.92 1jjjA12 ASP 42 HB3 0.03 -0.03 0.02 -0.04 2.70 2.68 1jjjA12 CYS 43 H 0.19 0.83 0.23 -0.55 8.50 9.20 1jjjA12 CYS 43 HA 0.03 0.15 0.78 -0.75 4.58 4.80 1jjjA12 CYS 43 HB2 0.09 -0.01 0.00 -0.04 2.97 3.01 1jjjA12 CYS 43 HB3 -0.01 0.06 0.19 -0.04 2.97 3.17 1jjjA12 ILE 44 H -0.00 0.73 0.36 -0.55 8.25 8.79 1jjjA12 ILE 44 HA 0.05 0.24 0.77 -0.75 4.18 4.48 1jjjA12 ILE 44 HB -0.03 -0.08 0.23 -0.04 1.89 1.97 1jjjA12 ILE 44 HG12 -0.02 -0.02 -0.01 -0.04 1.49 1.40 1jjjA12 ILE 44 HG13 -0.01 -0.05 -0.08 -0.04 1.21 1.03 1jjjA12 ILE 44 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1jjjA12 ILE 44 HD13 -0.01 0.05 0.08 -0.04 0.88 0.96 1jjjA12 ILE 45 H 0.17 0.76 0.42 -0.55 8.25 9.05 1jjjA12 ILE 45 HA -0.04 0.15 0.86 -0.75 4.18 4.40 1jjjA12 ILE 45 HB 0.21 0.12 0.25 -0.04 1.89 2.42 1jjjA12 ILE 45 HG12 -0.09 -0.07 -0.11 -0.04 1.49 1.19 1jjjA12 ILE 45 HG13 0.07 0.04 -0.12 -0.04 1.21 1.15 1jjjA12 ILE 45 HG23 -0.02 -0.03 -0.19 -0.04 0.93 0.65 1jjjA12 ILE 45 HD13 -0.40 0.02 -0.04 -0.04 0.88 0.42 1jjjA12 THR 46 H -0.04 0.68 0.29 -0.55 8.28 8.65 1jjjA12 THR 46 HA -0.00 0.04 0.57 -0.75 4.39 4.24 1jjjA12 THR 46 HB -0.03 0.00 0.00 -0.04 4.32 4.25 1jjjA12 THR 46 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.05 1jjjA12 CYS 47 H -0.02 0.20 0.06 -0.55 8.50 8.19 1jjjA12 CYS 47 HA -0.03 0.25 0.83 -0.75 4.58 4.88 1jjjA12 CYS 47 HB2 -0.04 0.02 -0.22 -0.04 2.97 2.69 1jjjA12 CYS 47 HB3 -0.05 -0.00 -0.01 -0.04 2.97 2.87 1jjjA12 ASP 48 H -0.02 0.73 0.13 -0.55 8.40 8.69 1jjjA12 ASP 48 HA -0.02 0.13 0.68 -0.75 4.63 4.67 1jjjA12 ASP 48 HB2 -0.02 0.03 0.08 -0.04 2.71 2.76 1jjjA12 ASP 48 HB3 -0.02 0.08 0.22 -0.04 2.70 2.94 1jjjA12 GLY 49 H -0.02 0.51 -0.16 -0.55 8.43 8.21 1jjjA12 GLY 49 HA2 -0.02 0.07 0.33 -0.51 4.01 3.88 1jjjA12 GLY 49 HA3 -0.01 0.06 0.38 -0.51 4.01 3.93 1jjjA12 LYS 50 H -0.01 0.43 0.42 -0.55 8.42 8.72 1jjjA12 LYS 50 HA 0.00 0.16 0.72 -0.75 4.32 4.45 1jjjA12 LYS 50 HB2 0.01 0.02 0.13 -0.04 1.87 1.98 1jjjA12 LYS 50 HB3 0.01 -0.02 0.13 -0.04 1.79 1.87 1jjjA12 LYS 50 HG2 0.00 -0.04 -0.11 -0.04 1.46 1.27 1jjjA12 LYS 50 HG3 0.01 0.01 0.03 -0.04 1.46 1.48 1jjjA12 LYS 50 HD2 0.01 0.06 0.07 -0.04 1.69 1.79 1jjjA12 LYS 50 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1jjjA12 LYS 50 HE2 0.03 -0.08 0.21 -0.04 2.99 3.11 1jjjA12 LYS 50 HE3 0.04 -0.04 0.09 -0.04 2.99 3.03 1jjjA12 ASN 51 H -0.01 0.45 -0.04 -0.55 8.53 8.38 1jjjA12 ASN 51 HA -0.00 0.09 0.49 -0.75 4.76 4.58 1jjjA12 ASN 51 HB2 -0.01 -0.03 0.22 -0.04 2.88 3.02 1jjjA12 ASN 51 HB3 -0.01 0.03 -0.02 -0.04 2.79 2.75 1jjjA12 ASN 51 HD21 -0.01 0.02 0.10 -0.04 7.03 7.11 1jjjA12 ASN 51 HD22 -0.00 0.00 0.03 -0.04 7.74 7.73 1jjjA12 LEU 52 H -0.00 0.63 0.24 -0.55 8.37 8.70 1jjjA12 LEU 52 HA -0.02 0.08 0.65 -0.75 4.35 4.31 1jjjA12 LEU 52 HB2 0.01 -0.04 -0.14 -0.04 1.64 1.43 1jjjA12 LEU 52 HB3 0.03 0.11 0.08 -0.04 1.64 1.82 1jjjA12 LEU 52 HG -0.01 0.04 -0.19 -0.04 1.64 1.44 1jjjA12 LEU 52 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.74 1jjjA12 LEU 52 HD23 0.07 -0.01 -0.30 -0.04 0.89 0.62 1jjjA12 THR 53 H -0.05 0.69 0.41 -0.55 8.28 8.78 1jjjA12 THR 53 HA -0.13 0.23 1.02 -0.75 4.39 4.76 1jjjA12 THR 53 HB -0.06 0.03 0.16 -0.04 4.32 4.40 1jjjA12 THR 53 HG23 -0.08 -0.00 -0.12 -0.04 1.22 0.97 1jjjA12 ILE 54 H -0.45 0.69 0.35 -0.55 8.25 8.29 1jjjA12 ILE 54 HA -0.25 0.39 0.92 -0.75 4.18 4.49 1jjjA12 ILE 54 HB -1.55 -0.04 0.05 -0.04 1.89 0.30 1jjjA12 ILE 54 HG12 -0.17 0.05 -0.05 -0.04 1.49 1.28 1jjjA12 ILE 54 HG13 -0.21 -0.03 -0.46 -0.04 1.21 0.48 1jjjA12 ILE 54 HG23 -0.30 -0.01 -0.22 -0.04 0.93 0.35 1jjjA12 ILE 54 HD13 0.04 -0.01 -0.15 -0.04 0.88 0.72 1jjjA12 LYS 55 H -0.15 0.61 0.23 -0.55 8.42 8.55 1jjjA12 LYS 55 HA -0.11 0.14 0.96 -0.75 4.32 4.56 1jjjA12 LYS 55 HB2 -0.07 -0.00 0.01 -0.04 1.87 1.77 1jjjA12 LYS 55 HB3 -0.05 -0.02 0.21 -0.04 1.79 1.88 1jjjA12 LYS 55 HG2 -0.02 -0.00 -0.28 -0.04 1.46 1.12 1jjjA12 LYS 55 HG3 -0.03 0.01 -0.07 -0.04 1.46 1.32 1jjjA12 LYS 55 HD2 -0.03 0.00 -0.05 -0.04 1.69 1.58 1jjjA12 LYS 55 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.57 1jjjA12 LYS 55 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.83 1jjjA12 LYS 55 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 1jjjA12 THR 56 H -0.04 0.75 0.26 -0.55 8.28 8.70 1jjjA12 THR 56 HA 0.02 0.09 0.67 -0.75 4.39 4.41 1jjjA12 THR 56 HB 0.04 0.06 0.25 -0.04 4.32 4.63 1jjjA12 THR 56 HG23 0.07 -0.00 -0.11 -0.04 1.22 1.14 1jjjA12 GLU 57 H 0.02 0.75 0.22 -0.55 8.60 9.05 1jjjA12 GLU 57 HA 0.01 0.03 0.65 -0.75 4.29 4.22 1jjjA12 GLU 57 HB2 0.02 0.13 0.27 -0.04 2.09 2.46 1jjjA12 GLU 57 HB3 0.01 -0.05 0.01 -0.04 1.99 1.93 1jjjA12 GLU 57 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.26 1jjjA12 GLU 57 HG3 -0.00 0.02 -0.07 -0.04 2.34 2.25 1jjjA12 SER 58 H 0.02 0.25 0.11 -0.55 8.46 8.29 1jjjA12 SER 58 HA 0.02 0.10 0.45 -0.75 4.49 4.31 1jjjA12 SER 58 HB2 0.03 0.11 -0.22 -0.04 3.95 3.83 1jjjA12 SER 58 HB3 0.03 0.16 -0.29 -0.04 3.93 3.78 1jjjA12 THR 59 H 0.01 0.19 0.05 -0.55 8.28 7.98 1jjjA12 THR 59 HA 0.01 0.11 0.52 -0.75 4.39 4.28 1jjjA12 THR 59 HB 0.01 0.05 0.04 -0.04 4.32 4.38 1jjjA12 THR 59 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 1jjjA12 LEU 60 H 0.02 -0.03 -0.28 -0.55 8.37 7.54 1jjjA12 LEU 60 HA 0.02 0.12 0.59 -0.75 4.35 4.32 1jjjA12 LEU 60 HB2 0.02 -0.03 0.01 -0.04 1.64 1.60 1jjjA12 LEU 60 HB3 0.02 0.05 -0.06 -0.04 1.64 1.62 1jjjA12 LEU 60 HG 0.02 -0.08 -0.04 -0.04 1.64 1.49 1jjjA12 LEU 60 HD13 0.02 0.02 -0.05 -0.04 0.93 0.88 1jjjA12 LEU 60 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 1jjjA12 LYS 61 H 0.03 -0.03 -0.27 -0.55 8.42 7.59 1jjjA12 LYS 61 HA 0.02 0.10 0.40 -0.75 4.32 4.08 1jjjA12 LYS 61 HB2 0.03 -0.04 -0.23 -0.04 1.87 1.59 1jjjA12 LYS 61 HB3 0.04 -0.05 0.07 -0.04 1.79 1.81 1jjjA12 LYS 61 HG2 0.02 -0.04 0.09 -0.04 1.46 1.49 1jjjA12 LYS 61 HG3 0.02 0.13 0.03 -0.04 1.46 1.60 1jjjA12 LYS 61 HD2 0.03 -0.12 -0.19 -0.04 1.69 1.37 1jjjA12 LYS 61 HD3 0.03 0.10 -0.12 -0.04 1.68 1.64 1jjjA12 LYS 61 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 1jjjA12 LYS 61 HE3 0.02 -0.11 -0.04 -0.04 2.99 2.82 1jjjA12 THR 62 H 0.02 0.14 0.05 -0.55 8.28 7.94 1jjjA12 THR 62 HA 0.03 0.18 0.78 -0.75 4.39 4.63 1jjjA12 THR 62 HB 0.02 0.00 0.13 -0.04 4.32 4.42 1jjjA12 THR 62 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 1jjjA12 THR 63 H 0.03 0.57 0.29 -0.55 8.28 8.62 1jjjA12 THR 63 HA 0.06 0.10 0.54 -0.75 4.39 4.33 1jjjA12 THR 63 HB 0.09 -0.11 -0.05 -0.04 4.32 4.21 1jjjA12 THR 63 HG23 0.14 -0.02 -0.15 -0.04 1.22 1.14 1jjjA12 GLN 64 H 0.08 0.25 0.15 -0.55 8.47 8.41 1jjjA12 GLN 64 HA -0.06 0.23 1.09 -0.75 4.36 4.87 1jjjA12 GLN 64 HB2 -0.01 -0.04 -0.14 -0.04 2.15 1.92 1jjjA12 GLN 64 HB3 0.02 -0.00 0.05 -0.04 2.02 2.04 1jjjA12 GLN 64 HG2 -0.03 0.02 -0.18 -0.04 2.40 2.16 1jjjA12 GLN 64 HG3 -0.07 0.02 -0.02 -0.04 2.39 2.28 1jjjA12 GLN 64 HE21 -0.01 -0.00 -0.12 -0.04 6.97 6.79 1jjjA12 GLN 64 HE22 -0.01 -0.01 -0.07 -0.04 7.69 7.56 1jjjA12 PHE 65 H -0.24 0.72 0.37 -0.55 8.34 8.64 1jjjA12 PHE 65 HA -0.07 0.12 0.71 -0.75 4.62 4.62 1jjjA12 PHE 65 HB2 -0.47 -0.02 0.00 -0.04 3.15 2.63 1jjjA12 PHE 65 HB3 0.06 0.08 -0.13 -0.04 3.06 3.03 1jjjA12 PHE 65 HD2 -0.24 0.00 -0.25 -0.04 7.28 6.75 1jjjA12 PHE 65 HE2 -0.00 -0.00 -0.14 -0.04 7.38 7.20 1jjjA12 PHE 65 HZ 0.09 0.00 -0.12 -0.04 7.32 7.25 1jjjA12 SER 66 H -0.00 0.20 0.09 -0.55 8.46 8.20 1jjjA12 SER 66 HA -0.05 0.28 0.80 -0.75 4.49 4.76 1jjjA12 SER 66 HB2 -0.03 0.00 -0.06 -0.04 3.95 3.82 1jjjA12 SER 66 HB3 -0.03 0.01 -0.12 -0.04 3.93 3.75 1jjjA12 CYS 67 H -0.05 0.72 0.22 -0.55 8.50 8.84 1jjjA12 CYS 67 HA -0.04 0.11 0.79 -0.75 4.58 4.68 1jjjA12 CYS 67 HB2 -0.56 -0.03 -0.21 -0.04 2.97 2.13 1jjjA12 CYS 67 HB3 -0.25 0.03 -0.05 -0.04 2.97 2.66 1jjjA12 THR 68 H 0.03 0.12 0.13 -0.55 8.28 8.02 1jjjA12 THR 68 HA 0.02 0.14 0.66 -0.75 4.39 4.45 1jjjA12 THR 68 HB 0.04 -0.04 0.03 -0.04 4.32 4.30 1jjjA12 THR 68 HG23 0.02 0.03 -0.01 -0.04 1.22 1.22 1jjjA12 LEU 69 H 0.03 0.67 0.38 -0.55 8.37 8.90 1jjjA12 LEU 69 HA 0.07 0.12 0.60 -0.75 4.35 4.39 1jjjA12 LEU 69 HB2 0.04 0.01 0.11 -0.04 1.64 1.76 1jjjA12 LEU 69 HB3 0.03 -0.01 0.28 -0.04 1.64 1.90 1jjjA12 LEU 69 HG 0.08 0.01 -0.02 -0.04 1.64 1.67 1jjjA12 LEU 69 HD13 0.12 0.00 -0.14 -0.04 0.93 0.88 1jjjA12 LEU 69 HD23 0.04 -0.00 0.02 -0.04 0.89 0.90 1jjjA12 GLY 70 H 0.07 0.80 0.41 -0.55 8.43 9.17 1jjjA12 GLY 70 HA2 0.05 -0.04 0.45 -0.51 4.01 3.96 1jjjA12 GLY 70 HA3 0.05 0.10 0.65 -0.51 4.01 4.30 1jjjA12 GLU 71 H 0.06 0.41 -0.18 -0.55 8.60 8.35 1jjjA12 GLU 71 HA 0.06 0.06 0.52 -0.75 4.29 4.18 1jjjA12 GLU 71 HB2 0.05 -0.02 0.04 -0.04 2.09 2.11 1jjjA12 GLU 71 HB3 0.07 0.09 0.16 -0.04 1.99 2.26 1jjjA12 GLU 71 HG2 0.09 0.15 -0.03 -0.04 2.34 2.51 1jjjA12 GLU 71 HG3 0.05 -0.00 0.10 -0.04 2.34 2.45 1jjjA12 LYS 72 H 0.07 0.13 0.19 -0.55 8.42 8.26 1jjjA12 LYS 72 HA 0.11 0.37 0.88 -0.75 4.32 4.93 1jjjA12 LYS 72 HB2 -0.04 -0.02 -0.34 -0.04 1.87 1.43 1jjjA12 LYS 72 HB3 0.03 0.01 -0.14 -0.04 1.79 1.64 1jjjA12 LYS 72 HG2 0.03 0.00 0.01 -0.04 1.46 1.45 1jjjA12 LYS 72 HG3 0.02 -0.03 -0.07 -0.04 1.46 1.34 1jjjA12 LYS 72 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.59 1jjjA12 LYS 72 HD3 -0.02 -0.03 -0.13 -0.04 1.68 1.45 1jjjA12 LYS 72 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1jjjA12 LYS 72 HE3 -0.02 0.12 -0.19 -0.04 2.99 2.85 1jjjA12 PHE 73 H -0.14 0.45 0.16 -0.55 8.34 8.25 1jjjA12 PHE 73 HA -0.02 0.15 0.80 -0.75 4.62 4.79 1jjjA12 PHE 73 HB2 -0.03 0.01 0.03 -0.04 3.15 3.11 1jjjA12 PHE 73 HB3 -0.03 0.01 -0.24 -0.04 3.06 2.77 1jjjA12 PHE 73 HD2 -0.10 0.12 -0.18 -0.04 7.28 7.08 1jjjA12 PHE 73 HE2 -0.43 0.00 -0.16 -0.04 7.38 6.75 1jjjA12 PHE 73 HZ -1.61 -0.02 -0.13 -0.04 7.32 5.52 1jjjA12 GLU 74 H 0.08 0.16 0.13 -0.55 8.60 8.43 1jjjA12 GLU 74 HA -0.16 0.12 0.63 -0.75 4.29 4.13 1jjjA12 GLU 74 HB2 -0.00 0.00 0.12 -0.04 2.09 2.17 1jjjA12 GLU 74 HB3 0.04 0.00 0.22 -0.04 1.99 2.21 1jjjA12 GLU 74 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 1jjjA12 GLU 74 HG3 -0.03 -0.00 -0.23 -0.04 2.34 2.04 1jjjA12 GLU 75 H -0.42 0.73 0.37 -0.55 8.60 8.73 1jjjA12 GLU 75 HA 0.02 0.13 0.67 -0.75 4.29 4.34 1jjjA12 GLU 75 HB2 -0.98 0.01 0.03 -0.04 2.09 1.11 1jjjA12 GLU 75 HB3 -0.38 0.02 0.24 -0.04 1.99 1.83 1jjjA12 GLU 75 HG2 -0.06 -0.06 -0.26 -0.04 2.34 1.92 1jjjA12 GLU 75 HG3 -0.01 0.04 -0.13 -0.04 2.34 2.20 1jjjA12 THR 76 H 0.03 0.29 -0.02 -0.55 8.28 8.03 1jjjA12 THR 76 HA -0.05 0.12 0.70 -0.75 4.39 4.40 1jjjA12 THR 76 HB 0.03 0.01 0.15 -0.04 4.32 4.46 1jjjA12 THR 76 HG23 -0.01 0.04 -0.08 -0.04 1.22 1.13 1jjjA12 THR 77 H -0.09 0.60 0.00 -0.55 8.28 8.24 1jjjA12 THR 77 HA 0.02 0.02 -0.03 -0.75 4.39 3.64 1jjjA12 THR 77 HB -0.06 -0.14 0.04 -0.04 4.32 4.12 1jjjA12 THR 77 HG23 -0.20 0.06 -0.03 -0.04 1.22 1.01 1jjjA12 ALA 78 H 0.05 0.08 0.02 -0.55 8.40 8.00 1jjjA12 ALA 78 HA 0.05 0.20 0.38 -0.75 4.34 4.22 1jjjA12 ALA 78 HB3 0.08 0.01 0.04 -0.04 1.41 1.50 1jjjA12 ASP 79 H 0.01 -0.01 -0.21 -0.55 8.40 7.64 1jjjA12 ASP 79 HA 0.00 0.07 0.44 -0.75 4.63 4.39 1jjjA12 ASP 79 HB2 -0.09 -0.16 0.04 -0.04 2.71 2.46 1jjjA12 ASP 79 HB3 -0.06 0.01 -0.03 -0.04 2.70 2.58 1jjjA12 GLY 80 H -0.05 -0.01 -0.35 -0.55 8.43 7.48 1jjjA12 GLY 80 HA2 -0.02 0.11 0.34 -0.51 4.01 3.92 1jjjA12 GLY 80 HA3 -0.03 0.09 0.02 -0.51 4.01 3.57 1jjjA12 ARG 81 H -0.12 -0.04 -0.03 -0.55 8.46 7.72 1jjjA12 ARG 81 HA -0.12 0.07 0.47 -0.75 4.34 4.00 1jjjA12 ARG 81 HB2 -0.40 -0.10 -0.01 -0.04 1.90 1.35 1jjjA12 ARG 81 HB3 -0.49 0.12 -0.09 -0.04 1.80 1.29 1jjjA12 ARG 81 HG2 -0.16 0.11 0.01 -0.04 1.67 1.59 1jjjA12 ARG 81 HG3 -0.17 -0.14 -0.02 -0.04 1.67 1.30 1jjjA12 ARG 81 HD2 -0.56 0.11 -0.12 -0.04 3.22 2.62 1jjjA12 ARG 81 HD3 -0.18 0.13 -0.33 -0.04 3.22 2.81 1jjjA12 LYS 82 H -0.10 0.13 0.19 -0.55 8.42 8.09 1jjjA12 LYS 82 HA -0.11 0.21 0.83 -0.75 4.32 4.50 1jjjA12 LYS 82 HB2 -0.03 -0.03 0.12 -0.04 1.87 1.89 1jjjA12 LYS 82 HB3 -0.05 -0.01 -0.06 -0.04 1.79 1.64 1jjjA12 LYS 82 HG2 -0.04 0.03 -0.04 -0.04 1.46 1.37 1jjjA12 LYS 82 HG3 -0.03 0.02 0.05 -0.04 1.46 1.46 1jjjA12 LYS 82 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 1jjjA12 LYS 82 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.53 1jjjA12 LYS 82 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1jjjA12 LYS 82 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1jjjA12 THR 83 H -0.17 0.66 0.27 -0.55 8.28 8.49 1jjjA12 THR 83 HA 0.02 0.20 0.76 -0.75 4.39 4.62 1jjjA12 THR 83 HB -0.05 -0.08 -0.12 -0.04 4.32 4.03 1jjjA12 THR 83 HG23 -0.70 0.03 -0.31 -0.04 1.22 0.20 1jjjA12 GLN 84 H -0.00 0.74 0.28 -0.55 8.47 8.94 1jjjA12 GLN 84 HA -0.21 0.25 0.87 -0.75 4.36 4.51 1jjjA12 GLN 84 HB2 -0.03 0.10 0.28 -0.04 2.15 2.45 1jjjA12 GLN 84 HB3 -0.06 -0.02 0.08 -0.04 2.02 1.98 1jjjA12 GLN 84 HG2 -0.04 -0.03 -0.05 -0.04 2.40 2.24 1jjjA12 GLN 84 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.32 1jjjA12 GLN 84 HE21 -0.05 -0.02 -0.12 -0.04 6.97 6.74 1jjjA12 GLN 84 HE22 -0.04 -0.04 -0.14 -0.04 7.69 7.43 1jjjA12 THR 85 H -0.56 0.57 0.26 -0.55 8.28 8.00 1jjjA12 THR 85 HA -0.15 0.30 0.43 -0.75 4.39 4.21 1jjjA12 THR 85 HB -1.05 -0.00 0.05 -0.04 4.32 3.28 1jjjA12 THR 85 HG23 -0.04 -0.00 -0.41 -0.04 1.22 0.73 1jjjA12 VAL 86 H 0.02 0.54 0.28 -0.55 8.24 8.53 1jjjA12 VAL 86 HA 0.09 0.21 0.81 -0.75 4.13 4.49 1jjjA12 VAL 86 HB 0.07 -0.03 0.01 -0.04 2.12 2.13 1jjjA12 VAL 86 HG13 0.16 0.01 0.06 -0.04 0.97 1.16 1jjjA12 VAL 86 HG23 0.07 -0.00 -0.29 -0.04 0.95 0.69 1jjjA12 CYS 87 H 0.15 0.56 0.19 -0.55 8.50 8.86 1jjjA12 CYS 87 HA 0.14 0.12 0.64 -0.75 4.58 4.73 1jjjA12 CYS 87 HB2 0.12 0.07 0.13 -0.04 2.97 3.24 1jjjA12 CYS 87 HB3 0.14 -0.03 -0.06 -0.04 2.97 2.97 1jjjA12 ASN 88 H 0.10 0.68 0.23 -0.55 8.53 9.00 1jjjA12 ASN 88 HA 0.09 0.04 0.89 -0.75 4.76 5.03 1jjjA12 ASN 88 HB2 0.03 0.01 -0.01 -0.04 2.88 2.88 1jjjA12 ASN 88 HB3 0.05 0.04 -0.24 -0.04 2.79 2.60 1jjjA12 ASN 88 HD21 0.07 0.07 -0.13 -0.04 7.03 7.00 1jjjA12 ASN 88 HD22 0.03 -0.08 -0.01 -0.04 7.74 7.64 1jjjA12 PHE 89 H 0.16 0.17 0.15 -0.55 8.34 8.26 1jjjA12 PHE 89 HA 0.00 0.24 0.91 -0.75 4.62 5.02 1jjjA12 PHE 89 HB2 0.01 -0.00 -0.00 -0.04 3.15 3.11 1jjjA12 PHE 89 HB3 0.01 0.01 0.09 -0.04 3.06 3.13 1jjjA12 PHE 89 HD2 -0.00 0.05 -0.23 -0.04 7.28 7.05 1jjjA12 PHE 89 HE2 -0.01 0.12 -0.25 -0.04 7.38 7.21 1jjjA12 PHE 89 HZ -0.01 0.09 -0.05 -0.04 7.32 7.32 1jjjA12 THR 90 H -0.64 0.79 0.32 -0.55 8.28 8.20 1jjjA12 THR 90 HA -0.31 0.06 0.57 -0.75 4.39 3.96 1jjjA12 THR 90 HB -0.12 0.09 -0.15 -0.04 4.32 4.10 1jjjA12 THR 90 HG23 -0.13 0.02 -0.06 -0.04 1.22 1.01 1jjjA12 ASP 91 H -0.21 0.19 0.11 -0.55 8.40 7.95 1jjjA12 ASP 91 HA -0.09 0.07 0.34 -0.75 4.63 4.19 1jjjA12 ASP 91 HB2 -0.12 0.11 -0.18 -0.04 2.71 2.48 1jjjA12 ASP 91 HB3 -0.07 0.04 0.13 -0.04 2.70 2.76 1jjjA12 GLY 92 H -0.30 0.04 -0.18 -0.55 8.43 7.45 1jjjA12 GLY 92 HA2 0.20 -0.02 0.36 -0.51 4.01 4.03 1jjjA12 GLY 92 HA3 0.01 0.18 0.74 -0.51 4.01 4.43 1jjjA12 ALA 93 H -0.36 0.47 -0.24 -0.55 8.40 7.72 1jjjA12 ALA 93 HA -0.04 0.26 0.56 -0.75 4.34 4.37 1jjjA12 ALA 93 HB3 -0.11 0.02 -0.13 -0.04 1.41 1.15 1jjjA12 LEU 94 H 0.05 0.76 0.22 -0.55 8.37 8.86 1jjjA12 LEU 94 HA 0.16 0.08 0.79 -0.75 4.35 4.63 1jjjA12 LEU 94 HB2 0.25 -0.04 0.04 -0.04 1.64 1.85 1jjjA12 LEU 94 HB3 0.07 0.07 0.21 -0.04 1.64 1.94 1jjjA12 LEU 94 HG 0.10 -0.00 -0.28 -0.04 1.64 1.42 1jjjA12 LEU 94 HD13 0.15 -0.00 -0.25 -0.04 0.93 0.78 1jjjA12 LEU 94 HD23 0.04 0.00 -0.11 -0.04 0.89 0.78 1jjjA12 VAL 95 H 0.03 0.71 0.24 -0.55 8.24 8.67 1jjjA12 VAL 95 HA 0.04 0.17 0.62 -0.75 4.13 4.20 1jjjA12 VAL 95 HB 0.00 0.07 0.17 -0.04 2.12 2.33 1jjjA12 VAL 95 HG13 0.03 -0.02 -0.20 -0.04 0.97 0.74 1jjjA12 VAL 95 HG23 -0.04 0.00 -0.12 -0.04 0.95 0.75 1jjjA12 GLN 96 H 0.08 0.69 0.23 -0.55 8.47 8.93 1jjjA12 GLN 96 HA 0.13 0.23 0.80 -0.75 4.36 4.76 1jjjA12 GLN 96 HB2 0.12 0.10 0.13 -0.04 2.15 2.46 1jjjA12 GLN 96 HB3 0.12 -0.06 0.08 -0.04 2.02 2.12 1jjjA12 GLN 96 HG2 0.28 -0.02 -0.10 -0.04 2.40 2.53 1jjjA12 GLN 96 HG3 0.18 0.01 -0.17 -0.04 2.39 2.37 1jjjA12 GLN 96 HE21 0.49 -0.00 -0.15 -0.04 6.97 7.27 1jjjA12 GLN 96 HE22 0.22 -0.02 -0.17 -0.04 7.69 7.69 1jjjA12 HIS 97 H 0.16 0.71 0.14 -0.55 8.41 8.88 1jjjA12 HIS 97 HA 0.07 0.23 0.82 -0.75 4.63 5.00 1jjjA12 HIS 97 HB2 0.04 -0.02 0.00 -0.04 3.26 3.24 1jjjA12 HIS 97 HB3 0.03 -0.01 0.21 -0.04 3.20 3.40 1jjjA12 HIS 97 HD2 0.06 0.04 -0.31 -0.04 6.97 6.72 1jjjA12 HIS 97 HE1 0.00 -0.02 -0.07 -0.04 7.75 7.61 1jjjA12 GLN 98 H 0.06 0.64 0.36 -0.55 8.47 8.98 1jjjA12 GLN 98 HA -0.05 -0.04 0.33 -0.75 4.36 3.85 1jjjA12 GLN 98 HB2 0.26 -0.01 0.14 -0.04 2.15 2.49 1jjjA12 GLN 98 HB3 0.07 0.01 -0.10 -0.04 2.02 1.95 1jjjA12 GLN 98 HG2 -0.07 -0.03 -0.11 -0.04 2.40 2.15 1jjjA12 GLN 98 HG3 0.05 0.09 -0.02 -0.04 2.39 2.47 1jjjA12 GLN 98 HE21 -0.07 0.00 -0.09 -0.04 6.97 6.78 1jjjA12 GLN 98 HE22 -0.11 -0.05 -0.08 -0.04 7.69 7.41 1jjjA12 GLU 99 H -0.03 0.35 0.10 -0.55 8.60 8.48 1jjjA12 GLU 99 HA -0.08 0.22 0.90 -0.75 4.29 4.58 1jjjA12 GLU 99 HB2 -0.05 0.14 0.28 -0.04 2.09 2.42 1jjjA12 GLU 99 HB3 -0.06 -0.06 0.06 -0.04 1.99 1.89 1jjjA12 GLU 99 HG2 -0.16 -0.01 -0.05 -0.04 2.34 2.07 1jjjA12 GLU 99 HG3 -0.47 0.02 -0.40 -0.04 2.34 1.44 1jjjA12 TRP 100 H -0.18 0.83 0.21 -0.55 7.97 8.28 1jjjA12 TRP 100 HA -0.07 0.02 0.79 -0.75 4.62 4.60 1jjjA12 TRP 100 HB2 -0.07 0.09 0.14 -0.04 3.23 3.36 1jjjA12 TRP 100 HB3 -0.09 -0.07 -0.10 -0.04 3.23 2.94 1jjjA12 TRP 100 HD1 -0.05 -0.03 -0.07 -0.04 7.22 7.02 1jjjA12 TRP 100 HE1 -0.07 0.22 0.06 -0.04 10.20 10.37 1jjjA12 TRP 100 HE3 -0.11 -0.18 -0.48 -0.04 7.59 6.78 1jjjA12 TRP 100 HZ2 -0.11 0.13 0.02 -0.04 7.44 7.44 1jjjA12 TRP 100 HZ3 -0.08 -0.03 -0.23 -0.04 7.13 6.75 1jjjA12 TRP 100 HH2 -0.10 0.01 -0.27 -0.04 7.19 6.79 1jjjA12 ASP 101 H 0.04 0.16 0.14 -0.55 8.40 8.19 1jjjA12 ASP 101 HA -0.05 0.03 0.37 -0.75 4.63 4.23 1jjjA12 ASP 101 HB2 0.06 -0.01 0.04 -0.04 2.71 2.76 1jjjA12 ASP 101 HB3 0.00 0.13 -0.16 -0.04 2.70 2.62 1jjjA12 GLY 102 H -0.15 0.05 -0.19 -0.55 8.43 7.60 1jjjA12 GLY 102 HA2 -0.14 -0.03 0.34 -0.51 4.01 3.67 1jjjA12 GLY 102 HA3 -0.16 0.11 0.63 -0.51 4.01 4.08 1jjjA12 LYS 103 H -0.56 0.42 -0.43 -0.55 8.42 7.30 1jjjA12 LYS 103 HA -0.48 0.04 0.64 -0.75 4.32 3.76 1jjjA12 LYS 103 HB2 -1.87 0.13 0.14 -0.04 1.87 0.23 1jjjA12 LYS 103 HB3 -1.27 0.00 0.02 -0.04 1.79 0.50 1jjjA12 LYS 103 HG2 -0.30 0.00 0.04 -0.04 1.46 1.15 1jjjA12 LYS 103 HG3 -0.34 -0.06 -0.03 -0.04 1.46 0.99 1jjjA12 LYS 103 HD2 -0.13 0.08 0.04 -0.04 1.69 1.64 1jjjA12 LYS 103 HD3 -0.12 -0.05 0.02 -0.04 1.68 1.50 1jjjA12 LYS 103 HE2 -0.21 0.08 0.12 -0.04 2.99 2.94 1jjjA12 LYS 103 HE3 -0.43 0.10 0.10 -0.04 2.99 2.72 1jjjA12 GLU 104 H -0.42 0.19 0.22 -0.55 8.60 8.04 1jjjA12 GLU 104 HA -0.27 0.24 0.83 -0.75 4.29 4.33 1jjjA12 GLU 104 HB2 -0.23 0.05 0.10 -0.04 2.09 1.97 1jjjA12 GLU 104 HB3 -0.21 -0.04 -0.09 -0.04 1.99 1.61 1jjjA12 GLU 104 HG2 -0.08 -0.01 -0.01 -0.04 2.34 2.20 1jjjA12 GLU 104 HG3 0.02 0.08 -0.02 -0.04 2.34 2.37 1jjjA12 SER 105 H 0.12 0.54 0.28 -0.55 8.46 8.86 1jjjA12 SER 105 HA 0.22 0.33 0.71 -0.75 4.49 5.00 1jjjA12 SER 105 HB2 0.41 0.05 -0.15 -0.04 3.95 4.22 1jjjA12 SER 105 HB3 0.36 -0.09 -0.04 -0.04 3.93 4.11 1jjjA12 THR 106 H 0.20 0.72 0.24 -0.55 8.28 8.89 1jjjA12 THR 106 HA 0.22 0.12 0.81 -0.75 4.39 4.79 1jjjA12 THR 106 HB 0.08 -0.03 -0.09 -0.04 4.32 4.24 1jjjA12 THR 106 HG23 0.10 0.00 -0.09 -0.04 1.22 1.19 1jjjA12 ILE 107 H 0.13 0.69 0.14 -0.55 8.25 8.66 1jjjA12 ILE 107 HA 0.06 0.06 0.65 -0.75 4.18 4.20 1jjjA12 ILE 107 HB 0.09 -0.05 0.27 -0.04 1.89 2.16 1jjjA12 ILE 107 HG12 0.13 0.19 0.05 -0.04 1.49 1.81 1jjjA12 ILE 107 HG13 0.12 -0.04 -0.02 -0.04 1.21 1.23 1jjjA12 ILE 107 HG23 0.05 -0.00 -0.11 -0.04 0.93 0.83 1jjjA12 ILE 107 HD13 0.19 -0.02 -0.16 -0.04 0.88 0.85 1jjjA12 THR 108 H 0.02 0.63 -0.01 -0.55 8.28 8.37 1jjjA12 THR 108 HA 0.00 0.09 0.36 -0.75 4.39 4.09 1jjjA12 THR 108 HB -0.01 0.01 0.24 -0.04 4.32 4.53 1jjjA12 THR 108 HG23 -0.03 -0.01 -0.12 -0.04 1.22 1.01 1jjjA12 ARG 109 H -0.02 0.75 0.25 -0.55 8.46 8.89 1jjjA12 ARG 109 HA -0.11 0.13 0.55 -0.75 4.34 4.16 1jjjA12 ARG 109 HB2 -0.06 -0.01 0.26 -0.04 1.90 2.05 1jjjA12 ARG 109 HB3 -0.20 0.01 0.01 -0.04 1.80 1.57 1jjjA12 ARG 109 HG2 -0.14 -0.04 -0.16 -0.04 1.67 1.29 1jjjA12 ARG 109 HG3 -0.04 0.10 -0.08 -0.04 1.67 1.61 1jjjA12 ARG 109 HD2 -0.08 -0.02 -0.06 -0.04 3.22 3.03 1jjjA12 ARG 109 HD3 -0.27 0.03 -0.07 -0.04 3.22 2.86 1jjjA12 LYS 110 H -0.09 0.77 0.38 -0.55 8.42 8.93 1jjjA12 LYS 110 HA -0.03 0.32 0.98 -0.75 4.32 4.83 1jjjA12 LYS 110 HB2 -0.03 0.06 -0.10 -0.04 1.87 1.76 1jjjA12 LYS 110 HB3 -0.04 -0.08 -0.23 -0.04 1.79 1.40 1jjjA12 LYS 110 HG2 -0.04 0.13 0.07 -0.04 1.46 1.58 1jjjA12 LYS 110 HG3 -0.03 -0.09 0.02 -0.04 1.46 1.32 1jjjA12 LYS 110 HD2 -0.02 0.02 -0.08 -0.04 1.69 1.57 1jjjA12 LYS 110 HD3 -0.03 0.00 -0.09 -0.04 1.68 1.52 1jjjA12 LYS 110 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.84 1jjjA12 LYS 110 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1jjjA12 LEU 111 H -0.01 0.30 0.19 -0.55 8.37 8.30 1jjjA12 LEU 111 HA -0.08 0.01 0.52 -0.75 4.35 4.04 1jjjA12 LEU 111 HB2 0.02 -0.02 0.03 -0.04 1.64 1.63 1jjjA12 LEU 111 HB3 0.04 -0.00 0.07 -0.04 1.64 1.71 1jjjA12 LEU 111 HG 0.12 0.01 -0.16 -0.04 1.64 1.56 1jjjA12 LEU 111 HD13 0.15 -0.00 -0.15 -0.04 0.93 0.89 1jjjA12 LEU 111 HD23 0.02 0.02 -0.14 -0.04 0.89 0.74 1jjjA12 LYS 112 H 0.01 0.46 0.32 -0.55 8.42 8.66 1jjjA12 LYS 112 HA 0.02 0.17 0.69 -0.75 4.32 4.45 1jjjA12 LYS 112 HB2 -0.00 0.05 0.05 -0.04 1.87 1.93 1jjjA12 LYS 112 HB3 0.02 0.07 0.15 -0.04 1.79 1.99 1jjjA12 LYS 112 HG2 0.01 0.00 0.03 -0.04 1.46 1.47 1jjjA12 LYS 112 HG3 0.02 -0.14 0.13 -0.04 1.46 1.42 1jjjA12 LYS 112 HD2 -0.00 0.06 -0.09 -0.04 1.69 1.62 1jjjA12 LYS 112 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1jjjA12 LYS 112 HE2 0.01 0.06 0.01 -0.04 2.99 3.03 1jjjA12 LYS 112 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1jjjA12 ASP 113 H 0.03 0.16 0.10 -0.55 8.40 8.14 1jjjA12 ASP 113 HA 0.03 0.16 0.40 -0.75 4.63 4.47 1jjjA12 ASP 113 HB2 0.03 -0.01 0.20 -0.04 2.71 2.89 1jjjA12 ASP 113 HB3 0.02 0.04 0.15 -0.04 2.70 2.88 1jjjA12 GLY 114 H 0.07 0.60 0.04 -0.55 8.43 8.58 1jjjA12 GLY 114 HA2 0.08 0.03 0.36 -0.51 4.01 3.96 1jjjA12 GLY 114 HA3 0.06 0.13 0.69 -0.51 4.01 4.38 1jjjA12 LYS 115 H 0.10 0.05 -0.36 -0.55 8.42 7.66 1jjjA12 LYS 115 HA 0.39 0.18 0.69 -0.75 4.32 4.82 1jjjA12 LYS 115 HB2 0.10 -0.07 -0.14 -0.04 1.87 1.72 1jjjA12 LYS 115 HB3 0.18 0.11 -0.03 -0.04 1.79 2.01 1jjjA12 LYS 115 HG2 0.18 -0.00 0.10 -0.04 1.46 1.69 1jjjA12 LYS 115 HG3 0.10 0.00 -0.41 -0.04 1.46 1.12 1jjjA12 LYS 115 HD2 0.07 -0.03 -0.14 -0.04 1.69 1.55 1jjjA12 LYS 115 HD3 0.11 -0.01 -0.27 -0.04 1.68 1.48 1jjjA12 LYS 115 HE2 0.05 -0.00 -0.05 -0.04 2.99 2.95 1jjjA12 LYS 115 HE3 0.06 -0.02 0.01 -0.04 2.99 3.01 1jjjA12 LEU 116 H 0.19 0.60 0.24 -0.55 8.37 8.85 1jjjA12 LEU 116 HA -0.22 0.09 0.65 -0.75 4.35 4.12 1jjjA12 LEU 116 HB2 -1.63 0.06 -0.02 -0.04 1.64 0.00 1jjjA12 LEU 116 HB3 -0.52 -0.02 0.14 -0.04 1.64 1.19 1jjjA12 LEU 116 HG -0.39 -0.02 -0.37 -0.04 1.64 0.82 1jjjA12 LEU 116 HD13 -0.53 0.02 -0.34 -0.04 0.93 0.03 1jjjA12 LEU 116 HD23 -1.07 0.01 -0.12 -0.04 0.89 -0.33 1jjjA12 VAL 117 H -0.09 0.74 0.36 -0.55 8.24 8.70 1jjjA12 VAL 117 HA 0.00 0.05 0.73 -0.75 4.13 4.15 1jjjA12 VAL 117 HB -0.03 0.09 0.17 -0.04 2.12 2.31 1jjjA12 VAL 117 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 1jjjA12 VAL 117 HG23 0.00 -0.02 -0.05 -0.04 0.95 0.84 1jjjA12 VAL 118 H 0.04 0.60 0.15 -0.55 8.24 8.48 1jjjA12 VAL 118 HA -0.04 0.28 0.73 -0.75 4.13 4.34 1jjjA12 VAL 118 HB 0.18 0.10 0.21 -0.04 2.12 2.57 1jjjA12 VAL 118 HG13 0.00 -0.03 -0.21 -0.04 0.97 0.69 1jjjA12 VAL 118 HG23 -0.24 0.00 -0.19 -0.04 0.95 0.48 1jjjA12 GLU 119 H -0.02 0.56 0.04 -0.55 8.60 8.63 1jjjA12 GLU 119 HA -0.03 0.15 0.72 -0.75 4.29 4.37 1jjjA12 GLU 119 HB2 -0.02 0.05 0.18 -0.04 2.09 2.27 1jjjA12 GLU 119 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 1jjjA12 GLU 119 HG2 -0.01 -0.01 -0.09 -0.04 2.34 2.18 1jjjA12 GLU 119 HG3 -0.01 -0.06 -0.16 -0.04 2.34 2.06 1jjjA12 CYS 120 H -0.09 0.67 0.26 -0.55 8.50 8.78 1jjjA12 CYS 120 HA -0.02 0.21 0.84 -0.75 4.58 4.85 1jjjA12 CYS 120 HB2 -0.33 -0.03 0.01 -0.04 2.97 2.58 1jjjA12 CYS 120 HB3 -0.04 -0.04 0.00 -0.04 2.97 2.86 1jjjA12 VAL 121 H 0.05 0.66 0.22 -0.55 8.24 8.62 1jjjA12 VAL 121 HA 0.08 0.23 0.91 -0.75 4.13 4.59 1jjjA12 VAL 121 HB 0.03 -0.05 -0.21 -0.04 2.12 1.84 1jjjA12 VAL 121 HG13 0.05 0.04 -0.00 -0.04 0.97 1.02 1jjjA12 VAL 121 HG23 0.06 -0.01 -0.44 -0.04 0.95 0.53 1jjjA12 MET 122 H 0.27 0.55 0.18 -0.55 8.47 8.91 1jjjA12 MET 122 HA 0.23 0.17 0.73 -0.75 4.52 4.90 1jjjA12 MET 122 HB2 0.23 0.02 0.11 -0.04 2.15 2.47 1jjjA12 MET 122 HB3 0.16 -0.17 0.22 -0.04 2.03 2.19 1jjjA12 MET 122 HG2 0.03 -0.04 -0.03 -0.04 2.63 2.55 1jjjA12 MET 122 HG3 0.03 -0.00 -0.07 -0.04 2.56 2.47 1jjjA12 MET 122 HE3 -0.05 0.02 -0.08 -0.04 2.10 1.95 1jjjA12 ASN 123 H 0.10 -0.03 -0.12 -0.55 8.53 7.94 1jjjA12 ASN 123 HA 0.05 0.17 0.32 -0.75 4.76 4.54 1jjjA12 ASN 123 HB2 0.01 0.02 0.09 -0.04 2.88 2.96 1jjjA12 ASN 123 HB3 0.02 0.22 0.14 -0.04 2.79 3.13 1jjjA12 ASN 123 HD21 -0.01 0.16 -0.14 -0.04 7.03 6.99 1jjjA12 ASN 123 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 1jjjA12 ASN 124 H 0.03 0.14 0.13 -0.55 8.53 8.29 1jjjA12 ASN 124 HA 0.03 0.20 0.73 -0.75 4.76 4.97 1jjjA12 ASN 124 HB2 0.02 0.04 0.10 -0.04 2.88 2.99 1jjjA12 ASN 124 HB3 0.02 -0.01 0.09 -0.04 2.79 2.85 1jjjA12 ASN 124 HD21 0.02 -0.02 -0.12 -0.04 7.03 6.86 1jjjA12 ASN 124 HD22 0.02 0.01 -0.02 -0.04 7.74 7.71 1jjjA12 VAL 125 H 0.07 -0.00 0.02 -0.55 8.24 7.77 1jjjA12 VAL 125 HA 0.07 0.11 0.38 -0.75 4.13 3.94 1jjjA12 VAL 125 HB 0.13 -0.06 0.17 -0.04 2.12 2.32 1jjjA12 VAL 125 HG13 0.14 0.05 -0.29 -0.04 0.97 0.83 1jjjA12 VAL 125 HG23 0.05 0.02 -0.01 -0.04 0.95 0.97 1jjjA12 THR 126 H 0.05 0.26 0.25 -0.55 8.28 8.29 1jjjA12 THR 126 HA 0.01 0.13 0.61 -0.75 4.39 4.39 1jjjA12 THR 126 HB 0.00 0.00 -0.18 -0.04 4.32 4.10 1jjjA12 THR 126 HG23 0.02 0.05 -0.13 -0.04 1.22 1.12 1jjjA12 CYS 127 H -0.16 0.65 0.18 -0.55 8.50 8.62 1jjjA12 CYS 127 HA 0.02 0.22 0.78 -0.75 4.58 4.85 1jjjA12 CYS 127 HB2 0.11 -0.03 -0.24 -0.04 2.97 2.77 1jjjA12 CYS 127 HB3 0.08 0.03 -0.38 -0.04 2.97 2.66 1jjjA12 THR 128 H -0.00 0.67 0.11 -0.55 8.28 8.51 1jjjA12 THR 128 HA -0.02 0.12 0.67 -0.75 4.39 4.39 1jjjA12 THR 128 HB -0.01 -0.09 0.15 -0.04 4.32 4.33 1jjjA12 THR 128 HG23 -0.01 -0.00 -0.14 -0.04 1.22 1.03 1jjjA12 ARG 129 H -0.02 0.71 0.17 -0.55 8.46 8.77 1jjjA12 ARG 129 HA -0.12 0.28 0.82 -0.75 4.34 4.56 1jjjA12 ARG 129 HB2 0.05 0.06 0.20 -0.04 1.90 2.16 1jjjA12 ARG 129 HB3 -0.15 0.03 0.05 -0.04 1.80 1.68 1jjjA12 ARG 129 HG2 -0.21 -0.03 -0.15 -0.04 1.67 1.25 1jjjA12 ARG 129 HG3 -0.12 -0.01 -0.20 -0.04 1.67 1.30 1jjjA12 ARG 129 HD2 -0.44 0.07 -0.01 -0.04 3.22 2.81 1jjjA12 ARG 129 HD3 -0.89 -0.04 -0.05 -0.04 3.22 2.20 1jjjA12 ILE 130 H -0.10 0.32 0.22 -0.55 8.25 8.14 1jjjA12 ILE 130 HA 0.06 0.29 0.81 -0.75 4.18 4.58 1jjjA12 ILE 130 HB -0.02 -0.16 0.17 -0.04 1.89 1.85 1jjjA12 ILE 130 HG12 -0.01 -0.02 -0.08 -0.04 1.49 1.33 1jjjA12 ILE 130 HG13 0.00 0.01 -0.02 -0.04 1.21 1.16 1jjjA12 ILE 130 HG23 0.05 0.01 -0.17 -0.04 0.93 0.78 1jjjA12 ILE 130 HD13 0.01 0.00 -0.14 -0.04 0.88 0.71 1jjjA12 TYR 131 H 0.21 0.64 0.29 -0.55 8.29 8.88 1jjjA12 TYR 131 HA 0.08 0.27 0.81 -0.75 4.56 4.97 1jjjA12 TYR 131 HB2 -0.03 -0.03 0.00 -0.04 3.06 2.97 1jjjA12 TYR 131 HB3 0.27 -0.01 -0.31 -0.04 2.98 2.89 1jjjA12 TYR 131 HD2 0.01 0.13 -0.36 -0.04 7.15 6.89 1jjjA12 TYR 131 HE2 -0.04 0.02 -0.05 -0.04 6.85 6.74 1jjjA12 GLU 132 H 0.22 0.75 0.26 -0.55 8.60 9.28 1jjjA12 GLU 132 HA 0.21 0.05 0.68 -0.75 4.29 4.47 1jjjA12 GLU 132 HB2 0.05 0.05 0.02 -0.04 2.09 2.17 1jjjA12 GLU 132 HB3 0.07 -0.02 0.06 -0.04 1.99 2.06 1jjjA12 GLU 132 HG2 0.07 0.22 0.11 -0.04 2.34 2.71 1jjjA12 GLU 132 HG3 0.05 -0.10 -0.03 -0.04 2.34 2.22 1jjjA12 LYS 133 H 0.03 0.16 0.22 -0.55 8.42 8.28 1jjjA12 LYS 133 HA -0.92 0.19 0.65 -0.75 4.32 3.49 1jjjA12 LYS 133 HB2 -0.77 0.01 0.12 -0.04 1.87 1.20 1jjjA12 LYS 133 HB3 -0.35 -0.03 0.14 -0.04 1.79 1.52 1jjjA12 LYS 133 HG2 -0.63 -0.03 -0.14 -0.04 1.46 0.62 1jjjA12 LYS 133 HG3 -1.80 0.04 -0.07 -0.04 1.46 -0.41 1jjjA12 LYS 133 HD2 -0.32 0.01 -0.03 -0.04 1.69 1.31 1jjjA12 LYS 133 HD3 -0.25 -0.07 -0.02 -0.04 1.68 1.30 1jjjA12 LYS 133 HE2 -0.25 0.20 -0.03 -0.04 2.99 2.87 1jjjA12 LYS 133 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 1jjjA12 VAL 134 H -0.36 0.84 0.38 -0.55 8.24 8.54 1jjjA12 VAL 134 HA -0.11 0.06 0.61 -0.75 4.13 3.94 1jjjA12 VAL 134 HB -0.12 -0.04 0.16 -0.04 2.12 2.09 1jjjA12 VAL 134 HG13 -0.05 -0.01 -0.06 -0.04 0.97 0.80 1jjjA12 VAL 134 HG23 -0.03 0.03 -0.06 -0.04 0.95 0.85 1jjjA12 GLU 135 H -0.11 0.24 0.10 -0.55 8.60 8.29 1jjjA12 GLU 135 HA -0.12 0.18 0.51 -0.75 4.29 4.10 1jjjA12 GLU 135 HB2 -0.08 0.01 0.07 -0.04 2.09 2.05 1jjjA12 GLU 135 HB3 -0.08 0.00 0.04 -0.04 1.99 1.91 1jjjA12 GLU 135 HG2 -0.18 0.08 -0.30 -0.04 2.34 1.90 1jjjA12 GLU 135 HG3 -0.11 0.01 -0.04 -0.04 2.34 2.16