============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 14 1.040 -3.295 0.129 -12.924 -99.200 -91.000 TRP6 14 1.020 -3.483 -2.085 -12.050 -99.200 -91.000 PHE 15 1.000 -0.436 -6.191 -12.882 -99.200 -91.000 PHE 16 1.000 5.849 -0.794 -13.972 -99.200 -91.000 PHE 38 1.000 -3.145 4.712 -5.369 -99.200 -91.000 PHE 50 1.000 0.312 -8.557 -7.508 -99.200 -91.000 HIS 66 0.900 5.119 1.366 1.876 -99.200 -91.000 TYR 67 0.840 -3.364 2.396 1.888 -99.200 -91.000 TYR 77 0.840 -5.106 -9.805 -6.370 -99.200 -91.000 TYR 78 0.840 -8.402 -8.855 3.008 -99.200 -91.000 PHE 85 1.000 -12.865 -3.747 -5.359 -99.200 -91.000 HIS 94 0.900 -15.104 1.016 -5.579 -99.200 -91.000 TYR 95 0.840 -9.839 1.303 -3.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1blkA13 GLY 1 HA2 -0.01 -0.02 0.14 -0.51 4.01 3.61 1blkA13 GLY 1 HA3 -0.01 -0.05 0.12 -0.51 4.01 3.56 1blkA13 SER 2 H -0.02 0.11 -0.09 -0.55 8.46 7.92 1blkA13 SER 2 HA -0.02 0.05 0.44 -0.75 4.49 4.21 1blkA13 SER 2 HB2 -0.03 -0.04 -0.07 -0.04 3.95 3.77 1blkA13 SER 2 HB3 -0.04 -0.02 0.15 -0.04 3.93 3.98 1blkA13 VAL 3 H -0.01 0.03 0.00 -0.55 8.24 7.71 1blkA13 VAL 3 HA -0.02 0.21 0.80 -0.75 4.13 4.37 1blkA13 VAL 3 HB -0.00 0.05 0.00 -0.04 2.12 2.13 1blkA13 VAL 3 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.70 1blkA13 VAL 3 HG23 -0.00 0.00 -0.04 -0.04 0.95 0.87 1blkA13 ALA 4 H -0.01 0.01 -0.05 -0.55 8.40 7.81 1blkA13 ALA 4 HA -0.00 0.09 0.36 -0.75 4.34 4.04 1blkA13 ALA 4 HB3 0.00 0.06 -0.09 -0.04 1.41 1.34 1blkA13 PRO 5 HA -0.00 0.11 0.44 -0.51 4.44 4.48 1blkA13 PRO 5 HB2 -0.00 0.04 0.03 -0.04 2.28 2.30 1blkA13 PRO 5 HB3 -0.00 0.08 0.07 -0.04 2.02 2.12 1blkA13 PRO 5 HG2 -0.01 0.05 0.05 -0.04 2.03 2.09 1blkA13 PRO 5 HG3 -0.01 0.09 0.02 -0.04 2.03 2.09 1blkA13 PRO 5 HD2 -0.00 0.15 0.00 -0.04 3.68 3.78 1blkA13 PRO 5 HD3 -0.01 0.01 -0.03 -0.04 3.65 3.58 1blkA13 VAL 6 H -0.00 0.04 -0.05 -0.55 8.24 7.68 1blkA13 VAL 6 HA 0.00 0.23 0.83 -0.75 4.13 4.45 1blkA13 VAL 6 HB 0.00 -0.07 0.15 -0.04 2.12 2.16 1blkA13 VAL 6 HG13 0.00 0.00 -0.09 -0.04 0.97 0.85 1blkA13 VAL 6 HG23 0.00 -0.00 -0.19 -0.04 0.95 0.72 1blkA13 GLU 7 H 0.00 0.17 0.14 -0.55 8.60 8.36 1blkA13 GLU 7 HA 0.01 0.14 0.52 -0.75 4.29 4.20 1blkA13 GLU 7 HB2 0.01 0.11 -0.31 -0.04 2.09 1.85 1blkA13 GLU 7 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.91 1blkA13 GLU 7 HG2 0.02 -0.08 -0.08 -0.04 2.34 2.16 1blkA13 GLU 7 HG3 0.01 -0.03 0.11 -0.04 2.34 2.39 1blkA13 THR 8 H 0.01 0.24 0.04 -0.55 8.28 8.02 1blkA13 THR 8 HA 0.01 0.03 0.50 -0.75 4.39 4.17 1blkA13 THR 8 HB 0.00 0.14 -0.28 -0.04 4.32 4.14 1blkA13 THR 8 HG23 0.00 0.01 -0.07 -0.04 1.22 1.11 1blkA13 LEU 9 H 0.03 0.04 0.09 -0.55 8.37 7.97 1blkA13 LEU 9 HA 0.04 -0.02 0.35 -0.75 4.35 3.97 1blkA13 LEU 9 HB2 0.02 0.25 -0.16 -0.04 1.64 1.71 1blkA13 LEU 9 HB3 0.07 -0.11 0.17 -0.04 1.64 1.73 1blkA13 LEU 9 HG 0.09 -0.02 0.04 -0.04 1.64 1.70 1blkA13 LEU 9 HD13 0.05 0.00 -0.17 -0.04 0.93 0.77 1blkA13 LEU 9 HD23 0.18 0.01 -0.04 -0.04 0.89 0.99 1blkA13 GLU 10 H 0.04 0.02 0.14 -0.55 8.60 8.25 1blkA13 GLU 10 HA -0.00 0.18 0.62 -0.75 4.29 4.33 1blkA13 GLU 10 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.10 1blkA13 GLU 10 HB3 -0.05 -0.07 0.13 -0.04 1.99 1.96 1blkA13 GLU 10 HG2 0.00 -0.05 -0.00 -0.04 2.34 2.25 1blkA13 GLU 10 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 1blkA13 VAL 11 H -0.03 0.10 0.05 -0.55 8.24 7.81 1blkA13 VAL 11 HA 0.07 0.26 0.82 -0.75 4.13 4.52 1blkA13 VAL 11 HB 0.14 0.03 0.16 -0.04 2.12 2.40 1blkA13 VAL 11 HG13 0.05 0.06 -0.14 -0.04 0.97 0.90 1blkA13 VAL 11 HG23 0.01 -0.02 0.05 -0.04 0.95 0.96 1blkA13 GLU 12 H -0.21 0.08 -0.11 -0.55 8.60 7.81 1blkA13 GLU 12 HA -0.21 0.11 0.60 -0.75 4.29 4.03 1blkA13 GLU 12 HB2 -0.54 0.07 0.13 -0.04 2.09 1.70 1blkA13 GLU 12 HB3 -0.56 -0.16 0.15 -0.04 1.99 1.38 1blkA13 GLU 12 HG2 -0.18 -0.05 -0.01 -0.04 2.34 2.06 1blkA13 GLU 12 HG3 -0.30 -0.00 0.04 -0.04 2.34 2.03 1blkA13 LYS 13 H -0.21 0.06 0.18 -0.55 8.42 7.89 1blkA13 LYS 13 HA -0.29 0.15 0.56 -0.75 4.32 3.97 1blkA13 LYS 13 HB2 0.00 -0.14 0.20 -0.04 1.87 1.89 1blkA13 LYS 13 HB3 0.03 0.22 -0.00 -0.04 1.79 1.99 1blkA13 LYS 13 HG2 -0.03 -0.10 0.08 -0.04 1.46 1.38 1blkA13 LYS 13 HG3 0.03 0.45 0.05 -0.04 1.46 1.95 1blkA13 LYS 13 HD2 0.05 0.01 -0.02 -0.04 1.69 1.68 1blkA13 LYS 13 HD3 0.01 0.02 -0.07 -0.04 1.68 1.59 1blkA13 LYS 13 HE2 0.04 0.09 -0.02 -0.04 2.99 3.06 1blkA13 LYS 13 HE3 0.08 -0.11 -0.10 -0.04 2.99 2.82 1blkA13 TRP 14 H -0.04 0.01 0.01 -0.55 7.97 7.40 1blkA13 TRP 14 HA -0.01 0.35 0.19 -0.75 4.62 4.40 1blkA13 TRP 14 HB2 0.02 -0.01 -0.11 -0.04 3.23 3.09 1blkA13 TRP 14 HB3 -0.03 0.03 -0.00 -0.04 3.23 3.18 1blkA13 TRP 14 HD1 -0.07 0.05 0.02 -0.04 7.22 7.18 1blkA13 TRP 14 HE1 -0.09 0.03 -0.01 -0.04 10.20 10.08 1blkA13 TRP 14 HE3 0.08 0.02 -0.57 -0.04 7.59 7.08 1blkA13 TRP 14 HZ2 -0.23 -0.09 -0.07 -0.04 7.44 7.01 1blkA13 TRP 14 HZ3 -0.15 0.01 -0.12 -0.04 7.13 6.83 1blkA13 TRP 14 HH2 -0.54 -0.18 -0.28 -0.04 7.19 6.15 1blkA13 PHE 15 H -0.92 -0.07 -0.19 -0.55 8.34 6.61 1blkA13 PHE 15 HA -0.22 0.18 0.76 -0.75 4.62 4.58 1blkA13 PHE 15 HB2 -2.62 -0.07 0.02 -0.04 3.15 0.44 1blkA13 PHE 15 HB3 -0.95 -0.08 0.05 -0.04 3.06 2.05 1blkA13 PHE 15 HD2 -0.17 -0.03 0.01 -0.04 7.28 7.04 1blkA13 PHE 15 HE2 -0.22 -0.02 -0.01 -0.04 7.38 7.09 1blkA13 PHE 15 HZ 0.08 -0.01 -0.01 -0.04 7.32 7.34 1blkA13 PHE 16 H -0.28 0.41 0.25 -0.55 8.34 8.17 1blkA13 PHE 16 HA -0.34 0.17 0.44 -0.75 4.62 4.14 1blkA13 PHE 16 HB2 -0.04 -0.01 -0.16 -0.04 3.15 2.90 1blkA13 PHE 16 HB3 -0.09 -0.21 -0.02 -0.04 3.06 2.70 1blkA13 PHE 16 HD2 -0.06 -0.08 0.02 -0.04 7.28 7.11 1blkA13 PHE 16 HE2 -0.02 -0.06 -0.04 -0.04 7.38 7.22 1blkA13 PHE 16 HZ -0.02 -0.07 -0.07 -0.04 7.32 7.12 1blkA13 ARG 17 H 0.04 0.14 0.07 -0.55 8.46 8.16 1blkA13 ARG 17 HA -0.09 0.17 0.55 -0.75 4.34 4.22 1blkA13 ARG 17 HB2 -0.06 0.00 0.18 -0.04 1.90 1.98 1blkA13 ARG 17 HB3 -0.05 0.04 0.11 -0.04 1.80 1.87 1blkA13 ARG 17 HG2 -0.04 0.01 -0.01 -0.04 1.67 1.59 1blkA13 ARG 17 HG3 -0.06 0.06 -0.05 -0.04 1.67 1.58 1blkA13 ARG 17 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 1blkA13 ARG 17 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1blkA13 THR 18 H -0.05 0.17 -0.01 -0.55 8.28 7.84 1blkA13 THR 18 HA -0.01 -0.01 0.89 -0.75 4.39 4.50 1blkA13 THR 18 HB -0.07 0.24 0.11 -0.04 4.32 4.56 1blkA13 THR 18 HG23 -0.05 -0.00 -0.05 -0.04 1.22 1.07 1blkA13 ILE 19 H 0.01 0.11 -0.06 -0.55 8.25 7.76 1blkA13 ILE 19 HA -0.08 0.14 0.72 -0.75 4.18 4.21 1blkA13 ILE 19 HB -0.13 0.02 0.07 -0.04 1.89 1.81 1blkA13 ILE 19 HG12 -0.08 -0.17 0.13 -0.04 1.49 1.33 1blkA13 ILE 19 HG13 -0.20 0.07 0.08 -0.04 1.21 1.11 1blkA13 ILE 19 HG23 0.06 -0.03 -0.09 -0.04 0.93 0.84 1blkA13 ILE 19 HD13 -0.15 0.02 -0.09 -0.04 0.88 0.62 1blkA13 SER 20 H -0.04 0.12 0.16 -0.55 8.46 8.15 1blkA13 SER 20 HA -0.01 0.24 0.48 -0.75 4.49 4.44 1blkA13 SER 20 HB2 -0.02 0.13 0.13 -0.04 3.95 4.15 1blkA13 SER 20 HB3 -0.01 -0.06 0.03 -0.04 3.93 3.85 1blkA13 ARG 21 H 0.00 0.21 0.15 -0.55 8.46 8.28 1blkA13 ARG 21 HA 0.05 0.17 0.31 -0.75 4.34 4.12 1blkA13 ARG 21 HB2 -0.00 0.05 0.11 -0.04 1.90 2.02 1blkA13 ARG 21 HB3 0.01 -0.03 0.11 -0.04 1.80 1.85 1blkA13 ARG 21 HG2 0.08 0.02 -0.17 -0.04 1.67 1.56 1blkA13 ARG 21 HG3 0.11 0.02 -0.02 -0.04 1.67 1.74 1blkA13 ARG 21 HD2 -0.24 0.03 -0.06 -0.04 3.22 2.91 1blkA13 ARG 21 HD3 -0.09 -0.01 -0.02 -0.04 3.22 3.06 1blkA13 LYS 22 H 0.01 0.11 -0.05 -0.55 8.42 7.93 1blkA13 LYS 22 HA 0.03 0.13 0.37 -0.75 4.32 4.09 1blkA13 LYS 22 HB2 0.01 0.08 0.06 -0.04 1.87 1.97 1blkA13 LYS 22 HB3 0.01 0.04 0.07 -0.04 1.79 1.87 1blkA13 LYS 22 HG2 -0.00 0.07 -0.01 -0.04 1.46 1.47 1blkA13 LYS 22 HG3 0.00 -0.17 0.02 -0.04 1.46 1.28 1blkA13 LYS 22 HD2 -0.01 -0.12 -0.23 -0.04 1.69 1.29 1blkA13 LYS 22 HD3 -0.00 0.05 -0.41 -0.04 1.68 1.28 1blkA13 LYS 22 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1blkA13 LYS 22 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.90 1blkA13 ASP 23 H 0.01 0.07 -1.18 -0.55 8.40 6.76 1blkA13 ASP 23 HA 0.00 0.19 0.36 -0.75 4.63 4.43 1blkA13 ASP 23 HB2 -0.02 0.04 0.10 -0.04 2.71 2.80 1blkA13 ASP 23 HB3 -0.03 0.08 -0.03 -0.04 2.70 2.67 1blkA13 ALA 24 H 0.03 0.47 -0.00 -0.55 8.40 8.36 1blkA13 ALA 24 HA 0.10 0.07 0.30 -0.75 4.34 4.05 1blkA13 ALA 24 HB3 0.11 0.04 0.00 -0.04 1.41 1.52 1blkA13 GLU 25 H 0.04 0.29 -0.62 -0.55 8.60 7.76 1blkA13 GLU 25 HA 0.00 0.01 0.34 -0.75 4.29 3.89 1blkA13 GLU 25 HB2 0.03 0.03 -0.01 -0.04 2.09 2.10 1blkA13 GLU 25 HB3 0.01 0.00 -0.07 -0.04 1.99 1.88 1blkA13 GLU 25 HG2 -0.03 -0.06 -0.01 -0.04 2.34 2.20 1blkA13 GLU 25 HG3 0.09 0.17 -0.03 -0.04 2.34 2.53 1blkA13 ARG 26 H 0.02 0.32 -0.32 -0.55 8.46 7.93 1blkA13 ARG 26 HA 0.01 0.03 0.29 -0.75 4.34 3.91 1blkA13 ARG 26 HB2 0.01 -0.06 0.09 -0.04 1.90 1.90 1blkA13 ARG 26 HB3 0.01 0.23 0.27 -0.04 1.80 2.27 1blkA13 ARG 26 HG2 0.02 0.09 -0.00 -0.04 1.67 1.74 1blkA13 ARG 26 HG3 0.01 -0.05 -0.16 -0.04 1.67 1.42 1blkA13 ARG 26 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.17 1blkA13 ARG 26 HD3 -0.01 -0.13 0.04 -0.04 3.22 3.08 1blkA13 GLN 27 H 0.04 0.35 -0.40 -0.55 8.47 7.91 1blkA13 GLN 27 HA 0.04 0.09 0.39 -0.75 4.36 4.12 1blkA13 GLN 27 HB2 0.09 0.10 0.04 -0.04 2.15 2.34 1blkA13 GLN 27 HB3 0.08 -0.03 -0.04 -0.04 2.02 2.00 1blkA13 GLN 27 HG2 0.04 -0.04 -0.08 -0.04 2.40 2.27 1blkA13 GLN 27 HG3 0.06 0.06 -0.11 -0.04 2.39 2.36 1blkA13 GLN 27 HE21 -0.00 -0.07 -0.13 -0.04 6.97 6.73 1blkA13 GLN 27 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 1blkA13 LEU 28 H 0.05 0.44 -0.06 -0.55 8.37 8.24 1blkA13 LEU 28 HA 0.05 -0.00 0.40 -0.75 4.35 4.04 1blkA13 LEU 28 HB2 0.00 0.02 -0.03 -0.04 1.64 1.59 1blkA13 LEU 28 HB3 0.01 -0.04 -0.15 -0.04 1.64 1.42 1blkA13 LEU 28 HG 0.07 0.02 -0.05 -0.04 1.64 1.65 1blkA13 LEU 28 HD13 0.02 -0.07 -0.30 -0.04 0.93 0.54 1blkA13 LEU 28 HD23 0.09 0.02 -0.40 -0.04 0.89 0.57 1blkA13 LEU 29 H 0.01 0.50 -0.36 -0.55 8.37 7.98 1blkA13 LEU 29 HA 0.00 0.03 0.21 -0.75 4.35 3.84 1blkA13 LEU 29 HB2 0.01 0.06 -0.03 -0.04 1.64 1.64 1blkA13 LEU 29 HB3 0.00 -0.06 0.02 -0.04 1.64 1.56 1blkA13 LEU 29 HG -0.01 -0.01 -0.09 -0.04 1.64 1.48 1blkA13 LEU 29 HD13 -0.00 -0.06 -0.22 -0.04 0.93 0.61 1blkA13 LEU 29 HD23 -0.01 -0.03 -0.23 -0.04 0.89 0.57 1blkA13 ALA 30 H 0.02 0.18 -0.98 -0.55 8.40 7.08 1blkA13 ALA 30 HA 0.01 0.05 0.50 -0.75 4.34 4.15 1blkA13 ALA 30 HB3 0.02 -0.03 0.13 -0.04 1.41 1.49 1blkA13 PRO 31 HA 0.01 0.18 0.38 -0.51 4.44 4.50 1blkA13 PRO 31 HB2 0.01 -0.01 0.00 -0.04 2.28 2.24 1blkA13 PRO 31 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 1blkA13 PRO 31 HG2 0.01 -0.02 0.08 -0.04 2.03 2.06 1blkA13 PRO 31 HG3 0.01 0.02 0.11 -0.04 2.03 2.13 1blkA13 PRO 31 HD2 0.01 0.02 0.25 -0.04 3.68 3.93 1blkA13 PRO 31 HD3 0.01 0.24 0.27 -0.04 3.65 4.13 1blkA13 MET 32 H 0.02 0.02 -0.39 -0.55 8.47 7.57 1blkA13 MET 32 HA 0.02 0.06 0.46 -0.75 4.52 4.30 1blkA13 MET 32 HB2 0.02 -0.01 0.02 -0.04 2.15 2.15 1blkA13 MET 32 HB3 0.02 0.02 -0.11 -0.04 2.03 1.92 1blkA13 MET 32 HG2 0.02 -0.00 -0.01 -0.04 2.63 2.59 1blkA13 MET 32 HG3 0.01 -0.04 -0.04 -0.04 2.56 2.46 1blkA13 MET 32 HE3 0.02 -0.01 0.03 -0.04 2.10 2.09 1blkA13 ASN 33 H 0.02 0.26 -0.21 -0.55 8.53 8.06 1blkA13 ASN 33 HA 0.03 0.10 0.78 -0.75 4.76 4.91 1blkA13 ASN 33 HB2 0.04 0.11 0.10 -0.04 2.88 3.08 1blkA13 ASN 33 HB3 0.05 -0.05 0.18 -0.04 2.79 2.94 1blkA13 ASN 33 HD21 0.03 -0.22 -0.51 -0.04 7.03 6.28 1blkA13 ASN 33 HD22 0.03 0.06 -0.34 -0.04 7.74 7.45 1blkA13 LYS 34 H 0.04 0.12 0.16 -0.55 8.42 8.18 1blkA13 LYS 34 HA 0.02 0.23 0.60 -0.75 4.32 4.42 1blkA13 LYS 34 HB2 0.02 -0.11 0.12 -0.04 1.87 1.85 1blkA13 LYS 34 HB3 0.02 0.17 -0.14 -0.04 1.79 1.80 1blkA13 LYS 34 HG2 0.02 0.00 -0.10 -0.04 1.46 1.34 1blkA13 LYS 34 HG3 0.02 -0.01 -0.18 -0.04 1.46 1.25 1blkA13 LYS 34 HD2 0.04 -0.18 -0.50 -0.04 1.69 1.01 1blkA13 LYS 34 HD3 0.03 0.12 -0.25 -0.04 1.68 1.54 1blkA13 LYS 34 HE2 0.02 -0.03 -0.07 -0.04 2.99 2.86 1blkA13 LYS 34 HE3 0.02 0.04 -0.05 -0.04 2.99 2.97 1blkA13 ALA 35 H 0.03 0.14 0.10 -0.55 8.40 8.12 1blkA13 ALA 35 HA 0.05 0.09 0.39 -0.75 4.34 4.11 1blkA13 ALA 35 HB3 0.03 0.01 0.17 -0.04 1.41 1.59 1blkA13 GLY 36 H 0.16 0.06 0.24 -0.55 8.43 8.34 1blkA13 GLY 36 HA2 0.22 0.29 0.29 -0.51 4.01 4.30 1blkA13 GLY 36 HA3 0.09 0.13 0.88 -0.51 4.01 4.60 1blkA13 SER 37 H 0.12 0.50 0.24 -0.55 8.46 8.77 1blkA13 SER 37 HA 0.15 -0.11 0.54 -0.75 4.49 4.32 1blkA13 SER 37 HB2 0.11 -0.02 0.17 -0.04 3.95 4.17 1blkA13 SER 37 HB3 0.08 0.23 0.41 -0.04 3.93 4.62 1blkA13 PHE 38 H 0.26 0.06 0.26 -0.55 8.34 8.36 1blkA13 PHE 38 HA 0.05 0.43 1.00 -0.75 4.62 5.35 1blkA13 PHE 38 HB2 0.02 -0.07 -0.01 -0.04 3.15 3.05 1blkA13 PHE 38 HB3 0.05 -0.04 -0.00 -0.04 3.06 3.03 1blkA13 PHE 38 HD2 -0.03 -0.06 -0.52 -0.04 7.28 6.63 1blkA13 PHE 38 HE2 -0.11 0.04 -0.15 -0.04 7.38 7.12 1blkA13 PHE 38 HZ -0.13 0.03 -0.08 -0.04 7.32 7.10 1blkA13 LEU 39 H 0.19 0.39 0.34 -0.55 8.37 8.74 1blkA13 LEU 39 HA 0.26 0.28 0.75 -0.75 4.35 4.88 1blkA13 LEU 39 HB2 0.14 -0.06 -0.00 -0.04 1.64 1.68 1blkA13 LEU 39 HB3 0.20 -0.07 -0.09 -0.04 1.64 1.63 1blkA13 LEU 39 HG 0.19 -0.15 -0.01 -0.04 1.64 1.63 1blkA13 LEU 39 HD13 0.32 0.06 0.06 -0.04 0.93 1.33 1blkA13 LEU 39 HD23 0.16 -0.03 -0.28 -0.04 0.89 0.70 1blkA13 ILE 40 H 0.29 0.49 0.16 -0.55 8.25 8.65 1blkA13 ILE 40 HA 0.25 0.36 1.12 -0.75 4.18 5.17 1blkA13 ILE 40 HB 0.41 -0.02 -0.14 -0.04 1.89 2.09 1blkA13 ILE 40 HG12 0.16 -0.02 -0.12 -0.04 1.49 1.47 1blkA13 ILE 40 HG13 0.20 0.03 -0.17 -0.04 1.21 1.23 1blkA13 ILE 40 HG23 0.50 -0.02 0.06 -0.04 0.93 1.43 1blkA13 ILE 40 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.72 1blkA13 ARG 41 H 0.22 0.39 0.18 -0.55 8.46 8.70 1blkA13 ARG 41 HA 0.21 0.25 0.77 -0.75 4.34 4.82 1blkA13 ARG 41 HB2 0.08 -0.18 0.12 -0.04 1.90 1.87 1blkA13 ARG 41 HB3 0.14 -0.05 -0.02 -0.04 1.80 1.82 1blkA13 ARG 41 HG2 0.09 -0.03 -0.12 -0.04 1.67 1.57 1blkA13 ARG 41 HG3 0.11 -0.05 -0.08 -0.04 1.67 1.61 1blkA13 ARG 41 HD2 0.01 0.16 -0.15 -0.04 3.22 3.20 1blkA13 ARG 41 HD3 0.02 0.10 -0.12 -0.04 3.22 3.18 1blkA13 GLU 42 H 0.02 0.39 0.54 -0.55 8.60 9.00 1blkA13 GLU 42 HA -0.47 0.18 1.04 -0.75 4.29 4.29 1blkA13 GLU 42 HB2 -0.82 0.08 0.09 -0.04 2.09 1.40 1blkA13 GLU 42 HB3 -0.38 0.15 0.14 -0.04 1.99 1.86 1blkA13 GLU 42 HG2 -0.11 -0.05 -0.38 -0.04 2.34 1.76 1blkA13 GLU 42 HG3 -0.15 -0.11 -0.50 -0.04 2.34 1.54 1blkA13 SER 43 H -0.21 0.37 0.04 -0.55 8.46 8.11 1blkA13 SER 43 HA -0.06 0.15 0.74 -0.75 4.49 4.57 1blkA13 SER 43 HB2 -0.04 0.06 0.01 -0.04 3.95 3.94 1blkA13 SER 43 HB3 -0.05 -0.12 0.10 -0.04 3.93 3.82 1blkA13 GLU 44 H -0.05 0.21 0.15 -0.55 8.60 8.37 1blkA13 GLU 44 HA -0.06 0.12 0.38 -0.75 4.29 3.97 1blkA13 GLU 44 HB2 -0.04 0.02 0.20 -0.04 2.09 2.24 1blkA13 GLU 44 HB3 -0.05 0.05 0.13 -0.04 1.99 2.08 1blkA13 GLU 44 HG2 -0.03 0.02 -0.10 -0.04 2.34 2.19 1blkA13 GLU 44 HG3 -0.03 0.02 0.05 -0.04 2.34 2.34 1blkA13 SER 45 H -0.05 0.02 -1.00 -0.55 8.46 6.88 1blkA13 SER 45 HA -0.02 0.20 0.56 -0.75 4.49 4.47 1blkA13 SER 45 HB2 -0.02 0.04 0.16 -0.04 3.95 4.09 1blkA13 SER 45 HB3 -0.02 0.05 -0.24 -0.04 3.93 3.68 1blkA13 ASN 46 H -0.04 0.36 0.10 -0.55 8.53 8.39 1blkA13 ASN 46 HA -0.01 0.19 0.85 -0.75 4.76 5.03 1blkA13 ASN 46 HB2 -0.01 -0.04 0.16 -0.04 2.88 2.95 1blkA13 ASN 46 HB3 -0.03 0.04 0.09 -0.04 2.79 2.85 1blkA13 ASN 46 HD21 -0.05 -0.09 0.20 -0.04 7.03 7.05 1blkA13 ASN 46 HD22 -0.16 0.16 0.15 -0.04 7.74 7.84 1blkA13 LYS 47 H 0.01 0.17 0.14 -0.55 8.42 8.18 1blkA13 LYS 47 HA 0.01 0.20 0.77 -0.75 4.32 4.55 1blkA13 LYS 47 HB2 0.02 0.06 0.22 -0.04 1.87 2.12 1blkA13 LYS 47 HB3 0.01 0.03 0.12 -0.04 1.79 1.92 1blkA13 LYS 47 HG2 0.02 0.04 0.10 -0.04 1.46 1.57 1blkA13 LYS 47 HG3 0.01 -0.03 0.15 -0.04 1.46 1.54 1blkA13 LYS 47 HD2 0.03 -0.10 -0.17 -0.04 1.69 1.40 1blkA13 LYS 47 HD3 0.02 0.11 0.05 -0.04 1.68 1.82 1blkA13 LYS 47 HE2 0.02 0.04 0.05 -0.04 2.99 3.06 1blkA13 LYS 47 HE3 0.02 -0.02 0.04 -0.04 2.99 2.99 1blkA13 GLY 48 H 0.00 0.39 -0.65 -0.55 8.43 7.62 1blkA13 GLY 48 HA2 0.07 0.07 0.27 -0.51 4.01 3.91 1blkA13 GLY 48 HA3 0.12 0.18 0.74 -0.51 4.01 4.53 1blkA13 ALA 49 H -0.01 -0.12 -0.05 -0.55 8.40 7.68 1blkA13 ALA 49 HA 0.27 0.31 0.79 -0.75 4.34 4.95 1blkA13 ALA 49 HB3 0.04 -0.01 0.14 -0.04 1.41 1.54 1blkA13 PHE 50 H 0.29 0.58 0.39 -0.55 8.34 9.05 1blkA13 PHE 50 HA 0.10 0.11 0.87 -0.75 4.62 4.95 1blkA13 PHE 50 HB2 0.14 -0.06 -0.07 -0.04 3.15 3.13 1blkA13 PHE 50 HB3 0.14 -0.02 -0.01 -0.04 3.06 3.13 1blkA13 PHE 50 HD2 0.26 0.05 -0.50 -0.04 7.28 7.04 1blkA13 PHE 50 HE2 0.24 0.09 -0.07 -0.04 7.38 7.59 1blkA13 PHE 50 HZ 0.29 -0.05 -0.04 -0.04 7.32 7.47 1blkA13 SER 51 H 0.30 0.66 0.24 -0.55 8.46 9.12 1blkA13 SER 51 HA 0.14 0.13 0.83 -0.75 4.49 4.84 1blkA13 SER 51 HB2 0.11 -0.05 0.04 -0.04 3.95 4.01 1blkA13 SER 51 HB3 0.11 0.05 -0.05 -0.04 3.93 3.99 1blkA13 LEU 52 H 0.15 0.51 0.27 -0.55 8.37 8.76 1blkA13 LEU 52 HA 0.16 0.42 1.16 -0.75 4.35 5.34 1blkA13 LEU 52 HB2 0.15 -0.04 0.02 -0.04 1.64 1.73 1blkA13 LEU 52 HB3 0.16 -0.03 0.17 -0.04 1.64 1.90 1blkA13 LEU 52 HG -0.04 0.03 -0.17 -0.04 1.64 1.41 1blkA13 LEU 52 HD13 0.27 -0.02 -0.06 -0.04 0.93 1.08 1blkA13 LEU 52 HD23 0.18 -0.01 -0.11 -0.04 0.89 0.91 1blkA13 SER 53 H 0.04 0.56 0.42 -0.55 8.46 8.94 1blkA13 SER 53 HA -0.17 0.49 0.93 -0.75 4.49 4.98 1blkA13 SER 53 HB2 0.02 -0.06 0.12 -0.04 3.95 4.00 1blkA13 SER 53 HB3 -0.08 -0.02 -0.02 -0.04 3.93 3.78 1blkA13 VAL 54 H -0.26 0.08 0.27 -0.55 8.24 7.78 1blkA13 VAL 54 HA -0.32 0.43 0.88 -0.75 4.13 4.37 1blkA13 VAL 54 HB -0.29 -0.04 -0.19 -0.04 2.12 1.56 1blkA13 VAL 54 HG13 -0.03 0.07 -0.09 -0.04 0.97 0.88 1blkA13 VAL 54 HG23 -1.62 0.01 -0.36 -0.04 0.95 -1.06 1blkA13 LYS 55 H -0.02 0.20 0.10 -0.55 8.42 8.14 1blkA13 LYS 55 HA -0.05 0.16 0.52 -0.75 4.32 4.19 1blkA13 LYS 55 HB2 0.01 0.10 -0.12 -0.04 1.87 1.81 1blkA13 LYS 55 HB3 0.02 -0.18 -0.20 -0.04 1.79 1.39 1blkA13 LYS 55 HG2 0.01 -0.33 -0.13 -0.04 1.46 0.98 1blkA13 LYS 55 HG3 -0.00 0.09 -0.41 -0.04 1.46 1.09 1blkA13 LYS 55 HD2 0.01 0.33 -0.19 -0.04 1.69 1.80 1blkA13 LYS 55 HD3 0.01 0.02 -0.10 -0.04 1.68 1.57 1blkA13 LYS 55 HE2 -0.00 -0.04 -0.19 -0.04 2.99 2.72 1blkA13 LYS 55 HE3 -0.01 0.15 -0.08 -0.04 2.99 3.00 1blkA13 ASP 56 H -0.07 0.27 0.08 -0.55 8.40 8.14 1blkA13 ASP 56 HA -0.01 0.10 0.85 -0.75 4.63 4.82 1blkA13 ASP 56 HB2 -0.04 -0.03 -0.11 -0.04 2.71 2.49 1blkA13 ASP 56 HB3 -0.06 0.25 -0.04 -0.04 2.70 2.80 1blkA13 ILE 57 H -0.00 0.21 0.12 -0.55 8.25 8.03 1blkA13 ILE 57 HA -0.00 0.14 1.01 -0.75 4.18 4.58 1blkA13 ILE 57 HB 0.01 -0.01 0.18 -0.04 1.89 2.03 1blkA13 ILE 57 HG12 0.00 0.11 -0.42 -0.04 1.49 1.14 1blkA13 ILE 57 HG13 0.01 0.04 -0.09 -0.04 1.21 1.12 1blkA13 ILE 57 HG23 0.00 0.01 -0.07 -0.04 0.93 0.84 1blkA13 ILE 57 HD13 0.01 -0.06 0.03 -0.04 0.88 0.82 1blkA13 THR 58 H -0.00 0.36 0.11 -0.55 8.28 8.20 1blkA13 THR 58 HA 0.00 0.23 0.84 -0.75 4.39 4.70 1blkA13 THR 58 HB -0.00 0.04 -0.12 -0.04 4.32 4.20 1blkA13 THR 58 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.04 1blkA13 THR 59 H 0.00 0.17 0.09 -0.55 8.28 8.00 1blkA13 THR 59 HA 0.00 0.14 0.58 -0.75 4.39 4.36 1blkA13 THR 59 HB 0.00 0.01 0.12 -0.04 4.32 4.41 1blkA13 THR 59 HG23 0.00 0.01 -0.00 -0.04 1.22 1.19 1blkA13 GLN 60 H -0.00 0.08 -1.09 -0.55 8.47 6.91 1blkA13 GLN 60 HA -0.00 0.15 0.68 -0.75 4.36 4.44 1blkA13 GLN 60 HB2 -0.00 -0.03 0.03 -0.04 2.15 2.11 1blkA13 GLN 60 HB3 -0.00 0.01 0.14 -0.04 2.02 2.13 1blkA13 GLN 60 HG2 -0.00 0.11 -0.01 -0.04 2.40 2.46 1blkA13 GLN 60 HG3 -0.00 -0.11 -0.47 -0.04 2.39 1.77 1blkA13 GLN 60 HE21 0.00 0.01 -0.06 -0.04 6.97 6.88 1blkA13 GLN 60 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.61 1blkA13 GLY 61 H -0.00 0.11 -0.12 -0.55 8.43 7.87 1blkA13 GLY 61 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.84 1blkA13 GLY 61 HA3 -0.00 0.15 0.53 -0.51 4.01 4.18 1blkA13 GLU 62 H -0.00 0.10 0.17 -0.55 8.60 8.31 1blkA13 GLU 62 HA -0.01 0.10 0.83 -0.75 4.29 4.46 1blkA13 GLU 62 HB2 -0.00 -0.07 0.16 -0.04 2.09 2.13 1blkA13 GLU 62 HB3 -0.00 0.02 0.13 -0.04 1.99 2.10 1blkA13 GLU 62 HG2 -0.01 0.12 0.03 -0.04 2.34 2.44 1blkA13 GLU 62 HG3 -0.00 -0.07 0.05 -0.04 2.34 2.28 1blkA13 VAL 63 H -0.02 0.68 0.39 -0.55 8.24 8.74 1blkA13 VAL 63 HA -0.03 0.13 0.86 -0.75 4.13 4.34 1blkA13 VAL 63 HB -0.04 -0.15 0.15 -0.04 2.12 2.04 1blkA13 VAL 63 HG13 -0.02 0.06 -0.30 -0.04 0.97 0.67 1blkA13 VAL 63 HG23 -0.05 0.08 -0.00 -0.04 0.95 0.94 1blkA13 VAL 64 H -0.08 0.08 0.15 -0.55 8.24 7.83 1blkA13 VAL 64 HA -0.11 0.25 1.00 -0.75 4.13 4.52 1blkA13 VAL 64 HB -0.21 0.01 0.10 -0.04 2.12 1.98 1blkA13 VAL 64 HG13 -0.16 0.09 0.02 -0.04 0.97 0.88 1blkA13 VAL 64 HG23 -0.05 -0.01 -0.10 -0.04 0.95 0.75 1blkA13 LYS 65 H -0.28 0.03 0.36 -0.55 8.42 7.98 1blkA13 LYS 65 HA -0.30 0.13 0.62 -0.75 4.32 4.01 1blkA13 LYS 65 HB2 -0.22 -0.09 0.01 -0.04 1.87 1.54 1blkA13 LYS 65 HB3 -0.28 -0.00 -0.02 -0.04 1.79 1.44 1blkA13 LYS 65 HG2 -0.12 0.03 -0.58 -0.04 1.46 0.75 1blkA13 LYS 65 HG3 -0.05 0.03 -0.22 -0.04 1.46 1.18 1blkA13 LYS 65 HD2 -0.19 -0.08 0.10 -0.04 1.69 1.48 1blkA13 LYS 65 HD3 -0.11 0.12 0.10 -0.04 1.68 1.76 1blkA13 LYS 65 HE2 0.01 0.03 -0.08 -0.04 2.99 2.91 1blkA13 LYS 65 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1blkA13 HIS 66 H -0.40 0.21 0.12 -0.55 8.41 7.80 1blkA13 HIS 66 HA -0.14 0.45 1.01 -0.75 4.63 5.19 1blkA13 HIS 66 HB2 -0.17 -0.02 0.08 -0.04 3.26 3.12 1blkA13 HIS 66 HB3 -0.11 -0.02 -0.04 -0.04 3.20 2.98 1blkA13 HIS 66 HD2 -0.04 0.06 -0.01 -0.04 6.97 6.94 1blkA13 HIS 66 HE1 -0.04 -0.02 -0.11 -0.04 7.75 7.54 1blkA13 TYR 67 H 0.06 0.55 0.24 -0.55 8.29 8.58 1blkA13 TYR 67 HA 0.01 0.12 0.89 -0.75 4.56 4.83 1blkA13 TYR 67 HB2 -0.04 -0.04 0.08 -0.04 3.06 3.01 1blkA13 TYR 67 HB3 -0.03 0.07 0.02 -0.04 2.98 3.00 1blkA13 TYR 67 HD2 -0.10 0.01 -0.09 -0.04 7.15 6.92 1blkA13 TYR 67 HE2 -0.10 0.02 -0.08 -0.04 6.85 6.65 1blkA13 LYS 68 H 0.08 0.16 0.16 -0.55 8.42 8.26 1blkA13 LYS 68 HA 0.07 0.11 0.66 -0.75 4.32 4.40 1blkA13 LYS 68 HB2 0.00 -0.00 0.05 -0.04 1.87 1.88 1blkA13 LYS 68 HB3 0.01 0.00 0.10 -0.04 1.79 1.86 1blkA13 LYS 68 HG2 0.00 0.00 0.04 -0.04 1.46 1.46 1blkA13 LYS 68 HG3 0.03 -0.01 0.14 -0.04 1.46 1.58 1blkA13 LYS 68 HD2 0.05 -0.06 0.20 -0.04 1.69 1.84 1blkA13 LYS 68 HD3 -0.07 0.02 -0.18 -0.04 1.68 1.41 1blkA13 LYS 68 HE2 0.01 -0.05 0.02 -0.04 2.99 2.92 1blkA13 LYS 68 HE3 0.07 0.03 0.09 -0.04 2.99 3.13 1blkA13 ILE 69 H 0.09 0.31 0.20 -0.55 8.25 8.30 1blkA13 ILE 69 HA 0.04 0.23 0.81 -0.75 4.18 4.51 1blkA13 ILE 69 HB 0.32 0.02 -0.02 -0.04 1.89 2.17 1blkA13 ILE 69 HG12 0.17 0.06 -0.33 -0.04 1.49 1.35 1blkA13 ILE 69 HG13 0.31 -0.11 -0.14 -0.04 1.21 1.23 1blkA13 ILE 69 HG23 0.14 -0.01 -0.20 -0.04 0.93 0.82 1blkA13 ILE 69 HD13 0.13 -0.00 -0.21 -0.04 0.88 0.75 1blkA13 ARG 70 H -0.14 0.29 0.19 -0.55 8.46 8.25 1blkA13 ARG 70 HA 0.06 0.13 0.82 -0.75 4.34 4.59 1blkA13 ARG 70 HB2 -0.22 0.01 -0.00 -0.04 1.90 1.66 1blkA13 ARG 70 HB3 0.00 -0.02 0.02 -0.04 1.80 1.77 1blkA13 ARG 70 HG2 -0.01 0.02 0.00 -0.04 1.67 1.64 1blkA13 ARG 70 HG3 -0.02 0.00 -0.03 -0.04 1.67 1.58 1blkA13 ARG 70 HD2 -0.16 -0.06 -0.14 -0.04 3.22 2.81 1blkA13 ARG 70 HD3 -0.48 0.06 -0.03 -0.04 3.22 2.73 1blkA13 SER 71 H 0.01 0.14 0.08 -0.55 8.46 8.14 1blkA13 SER 71 HA -0.24 0.39 1.18 -0.75 4.49 5.06 1blkA13 SER 71 HB2 -0.29 0.07 0.16 -0.04 3.95 3.85 1blkA13 SER 71 HB3 -0.06 0.18 -0.10 -0.04 3.93 3.91 1blkA13 LEU 72 H -0.06 0.25 0.09 -0.55 8.37 8.10 1blkA13 LEU 72 HA 0.03 0.21 0.79 -0.75 4.35 4.62 1blkA13 LEU 72 HB2 0.02 -0.08 -0.09 -0.04 1.64 1.44 1blkA13 LEU 72 HB3 0.04 0.03 0.08 -0.04 1.64 1.75 1blkA13 LEU 72 HG 0.14 0.07 -0.12 -0.04 1.64 1.69 1blkA13 LEU 72 HD13 0.25 0.02 -0.30 -0.04 0.93 0.85 1blkA13 LEU 72 HD23 0.12 0.01 -0.31 -0.04 0.89 0.67 1blkA13 ASP 73 H 0.01 0.17 0.16 -0.55 8.40 8.19 1blkA13 ASP 73 HA -0.00 0.16 0.29 -0.75 4.63 4.32 1blkA13 ASP 73 HB2 0.00 0.06 0.10 -0.04 2.71 2.83 1blkA13 ASP 73 HB3 0.00 0.04 0.13 -0.04 2.70 2.83 1blkA13 ASN 74 H -0.01 -0.01 -0.37 -0.55 8.53 7.59 1blkA13 ASN 74 HA -0.01 0.21 0.61 -0.75 4.76 4.81 1blkA13 ASN 74 HB2 -0.01 0.06 0.04 -0.04 2.88 2.93 1blkA13 ASN 74 HB3 -0.02 -0.01 -0.02 -0.04 2.79 2.71 1blkA13 ASN 74 HD21 -0.00 0.12 -0.55 -0.04 7.03 6.56 1blkA13 ASN 74 HD22 -0.00 -0.05 -0.33 -0.04 7.74 7.32 1blkA13 GLY 75 H -0.02 0.28 -0.33 -0.55 8.43 7.81 1blkA13 GLY 75 HA2 -0.04 0.09 0.35 -0.51 4.01 3.89 1blkA13 GLY 75 HA3 0.00 0.06 0.45 -0.51 4.01 4.01 1blkA13 GLY 76 H -0.09 0.01 0.08 -0.55 8.43 7.88 1blkA13 GLY 76 HA2 0.08 0.21 0.76 -0.51 4.01 4.54 1blkA13 GLY 76 HA3 0.03 -0.01 0.26 -0.51 4.01 3.79 1blkA13 TYR 77 H 0.23 0.62 0.30 -0.55 8.29 8.89 1blkA13 TYR 77 HA 0.12 0.39 0.88 -0.75 4.56 5.20 1blkA13 TYR 77 HB2 0.11 -0.10 -0.17 -0.04 3.06 2.85 1blkA13 TYR 77 HB3 0.09 0.01 -0.09 -0.04 2.98 2.95 1blkA13 TYR 77 HD2 0.11 -0.04 -0.37 -0.04 7.15 6.81 1blkA13 TYR 77 HE2 0.26 0.15 -0.06 -0.04 6.85 7.15 1blkA13 TYR 78 H 0.12 0.26 0.14 -0.55 8.29 8.26 1blkA13 TYR 78 HA 0.18 0.20 0.91 -0.75 4.56 5.09 1blkA13 TYR 78 HB2 0.05 0.22 -0.08 -0.04 3.06 3.22 1blkA13 TYR 78 HB3 0.04 -0.08 -0.24 -0.04 2.98 2.66 1blkA13 TYR 78 HD2 0.05 -0.05 -0.56 -0.04 7.15 6.55 1blkA13 TYR 78 HE2 0.04 0.01 -0.17 -0.04 6.85 6.69 1blkA13 ILE 79 H 0.30 0.27 0.20 -0.55 8.25 8.47 1blkA13 ILE 79 HA 0.02 0.33 1.00 -0.75 4.18 4.77 1blkA13 ILE 79 HB 0.05 -0.02 0.01 -0.04 1.89 1.88 1blkA13 ILE 79 HG12 0.22 -0.04 0.00 -0.04 1.49 1.63 1blkA13 ILE 79 HG13 0.18 -0.07 0.14 -0.04 1.21 1.42 1blkA13 ILE 79 HG23 0.09 -0.04 -0.09 -0.04 0.93 0.86 1blkA13 ILE 79 HD13 -0.32 -0.00 -0.08 -0.04 0.88 0.44 1blkA13 SER 80 H 0.24 0.15 0.24 -0.55 8.46 8.55 1blkA13 SER 80 HA 0.19 0.31 1.03 -0.75 4.49 5.26 1blkA13 SER 80 HB2 0.12 0.03 0.05 -0.04 3.95 4.11 1blkA13 SER 80 HB3 0.14 -0.02 0.17 -0.04 3.93 4.18 1blkA13 PRO 81 HA -0.32 0.07 0.22 -0.51 4.44 3.91 1blkA13 PRO 81 HB2 -0.08 0.05 -0.01 -0.04 2.28 2.20 1blkA13 PRO 81 HB3 -0.27 0.03 0.06 -0.04 2.02 1.80 1blkA13 PRO 81 HG2 0.04 0.05 0.05 -0.04 2.03 2.13 1blkA13 PRO 81 HG3 0.13 0.06 0.03 -0.04 2.03 2.21 1blkA13 PRO 81 HD2 0.11 0.10 0.22 -0.04 3.68 4.07 1blkA13 PRO 81 HD3 0.29 0.28 0.09 -0.04 3.65 4.27 1blkA13 ARG 82 H 0.03 0.02 -0.64 -0.55 8.46 7.31 1blkA13 ARG 82 HA -0.05 0.15 0.55 -0.75 4.34 4.24 1blkA13 ARG 82 HB2 -0.01 0.02 0.09 -0.04 1.90 1.96 1blkA13 ARG 82 HB3 0.00 -0.03 0.00 -0.04 1.80 1.74 1blkA13 ARG 82 HG2 0.03 0.00 -0.01 -0.04 1.67 1.66 1blkA13 ARG 82 HG3 0.04 -0.02 -0.09 -0.04 1.67 1.55 1blkA13 ARG 82 HD2 0.03 0.03 -0.09 -0.04 3.22 3.15 1blkA13 ARG 82 HD3 -0.01 0.00 -0.10 -0.04 3.22 3.07 1blkA13 ILE 83 H 0.01 0.49 -0.14 -0.55 8.25 8.06 1blkA13 ILE 83 HA -0.21 0.06 0.70 -0.75 4.18 3.98 1blkA13 ILE 83 HB -0.25 0.04 0.01 -0.04 1.89 1.65 1blkA13 ILE 83 HG12 0.08 -0.11 -0.05 -0.04 1.49 1.36 1blkA13 ILE 83 HG13 0.20 -0.08 0.15 -0.04 1.21 1.44 1blkA13 ILE 83 HG23 -0.12 0.02 -0.04 -0.04 0.93 0.74 1blkA13 ILE 83 HD13 0.06 0.03 -0.02 -0.04 0.88 0.91 1blkA13 THR 84 H -0.38 0.22 0.16 -0.55 8.28 7.73 1blkA13 THR 84 HA 0.04 0.24 0.97 -0.75 4.39 4.88 1blkA13 THR 84 HB -0.14 0.02 -0.12 -0.04 4.32 4.04 1blkA13 THR 84 HG23 0.09 0.05 -0.16 -0.04 1.22 1.16 1blkA13 PHE 85 H 0.15 0.44 0.31 -0.55 8.34 8.69 1blkA13 PHE 85 HA 0.01 0.20 0.69 -0.75 4.62 4.76 1blkA13 PHE 85 HB2 0.05 0.01 -0.00 -0.04 3.15 3.16 1blkA13 PHE 85 HB3 0.00 -0.10 0.04 -0.04 3.06 2.95 1blkA13 PHE 85 HD2 -0.02 -0.03 -0.15 -0.04 7.28 7.04 1blkA13 PHE 85 HE2 -0.18 -0.01 -0.07 -0.04 7.38 7.07 1blkA13 PHE 85 HZ -0.90 0.00 -0.03 -0.04 7.32 6.35 1blkA13 PRO 86 HA 0.11 0.28 0.70 -0.51 4.44 5.02 1blkA13 PRO 86 HB2 0.09 -0.03 0.06 -0.04 2.28 2.36 1blkA13 PRO 86 HB3 0.06 0.13 0.16 -0.04 2.02 2.34 1blkA13 PRO 86 HG2 0.09 -0.03 0.12 -0.04 2.03 2.17 1blkA13 PRO 86 HG3 0.06 0.08 0.09 -0.04 2.03 2.23 1blkA13 PRO 86 HD2 0.23 0.03 0.26 -0.04 3.68 4.16 1blkA13 PRO 86 HD3 0.10 0.19 0.17 -0.04 3.65 4.07 1blkA13 THR 87 H 0.18 0.12 0.06 -0.55 8.28 8.08 1blkA13 THR 87 HA 0.31 0.31 0.66 -0.75 4.39 4.92 1blkA13 THR 87 HB 0.09 0.27 -0.01 -0.04 4.32 4.63 1blkA13 THR 87 HG23 0.04 0.01 -0.06 -0.04 1.22 1.17 1blkA13 LEU 88 H -0.38 0.30 0.10 -0.55 8.37 7.84 1blkA13 LEU 88 HA -0.29 0.14 0.37 -0.75 4.35 3.82 1blkA13 LEU 88 HB2 -0.20 0.04 0.03 -0.04 1.64 1.47 1blkA13 LEU 88 HB3 -0.35 0.03 -0.02 -0.04 1.64 1.26 1blkA13 LEU 88 HG -0.33 0.09 -0.06 -0.04 1.64 1.30 1blkA13 LEU 88 HD13 -0.19 0.00 -0.09 -0.04 0.93 0.60 1blkA13 LEU 88 HD23 -1.34 0.01 -0.10 -0.04 0.89 -0.58 1blkA13 GLN 89 H -0.06 0.08 -0.28 -0.55 8.47 7.67 1blkA13 GLN 89 HA -0.17 0.17 0.64 -0.75 4.36 4.25 1blkA13 GLN 89 HB2 0.09 0.08 0.00 -0.04 2.15 2.28 1blkA13 GLN 89 HB3 0.29 0.04 0.06 -0.04 2.02 2.36 1blkA13 GLN 89 HG2 -0.00 0.07 0.02 -0.04 2.40 2.44 1blkA13 GLN 89 HG3 -0.01 -0.23 0.06 -0.04 2.39 2.17 1blkA13 GLN 89 HE21 0.01 0.05 -0.04 -0.04 6.97 6.94 1blkA13 GLN 89 HE22 0.02 0.02 -0.03 -0.04 7.69 7.65 1blkA13 ALA 90 H -0.08 0.09 -0.20 -0.55 8.40 7.66 1blkA13 ALA 90 HA -0.14 0.15 0.44 -0.75 4.34 4.03 1blkA13 ALA 90 HB3 0.08 0.02 0.08 -0.04 1.41 1.56 1blkA13 LEU 91 H -0.31 0.17 -0.36 -0.55 8.37 7.32 1blkA13 LEU 91 HA -1.99 0.15 0.49 -0.75 4.35 2.24 1blkA13 LEU 91 HB2 -0.06 0.04 -0.01 -0.04 1.64 1.57 1blkA13 LEU 91 HB3 -0.21 -0.02 0.14 -0.04 1.64 1.51 1blkA13 LEU 91 HG 0.07 0.01 -0.16 -0.04 1.64 1.52 1blkA13 LEU 91 HD13 0.19 0.00 -0.18 -0.04 0.93 0.90 1blkA13 LEU 91 HD23 -0.18 0.01 -0.16 -0.04 0.89 0.51 1blkA13 VAL 92 H -0.52 0.51 -0.15 -0.55 8.24 7.53 1blkA13 VAL 92 HA -0.32 0.07 0.18 -0.75 4.13 3.30 1blkA13 VAL 92 HB -1.17 0.13 0.18 -0.04 2.12 1.23 1blkA13 VAL 92 HG13 -1.27 -0.01 -0.13 -0.04 0.97 -0.49 1blkA13 VAL 92 HG23 -0.75 -0.01 -0.03 -0.04 0.95 0.12 1blkA13 GLN 93 H -0.41 0.31 -0.34 -0.55 8.47 7.48 1blkA13 GLN 93 HA -0.25 0.06 0.40 -0.75 4.36 3.82 1blkA13 GLN 93 HB2 -0.13 -0.02 0.07 -0.04 2.15 2.02 1blkA13 GLN 93 HB3 -0.17 0.21 0.14 -0.04 2.02 2.16 1blkA13 GLN 93 HG2 -0.19 0.12 0.09 -0.04 2.40 2.38 1blkA13 GLN 93 HG3 -0.15 0.02 -0.29 -0.04 2.39 1.93 1blkA13 GLN 93 HE21 -0.01 0.07 0.03 -0.04 6.97 7.01 1blkA13 GLN 93 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1blkA13 HIS 94 H -0.37 0.31 -0.40 -0.55 8.41 7.41 1blkA13 HIS 94 HA -0.25 0.03 0.29 -0.75 4.63 3.95 1blkA13 HIS 94 HB2 -0.55 0.14 0.18 -0.04 3.26 2.99 1blkA13 HIS 94 HB3 -0.96 0.12 0.17 -0.04 3.20 2.49 1blkA13 HIS 94 HD2 0.08 -0.02 0.03 -0.04 6.97 7.02 1blkA13 HIS 94 HE1 -0.06 -0.03 -0.04 -0.04 7.75 7.58 1blkA13 TYR 95 H -0.38 0.41 -0.15 -0.55 8.29 7.61 1blkA13 TYR 95 HA -0.08 0.31 0.49 -0.75 4.56 4.52 1blkA13 TYR 95 HB2 -0.30 0.01 0.05 -0.04 3.06 2.78 1blkA13 TYR 95 HB3 -0.20 -0.10 0.08 -0.04 2.98 2.72 1blkA13 TYR 95 HD2 -0.13 0.05 -0.00 -0.04 7.15 7.03 1blkA13 TYR 95 HE2 -0.01 0.04 -0.02 -0.04 6.85 6.82 1blkA13 SER 96 H -0.23 0.19 -0.71 -0.55 8.46 7.17 1blkA13 SER 96 HA -0.20 -0.02 0.74 -0.75 4.49 4.26 1blkA13 SER 96 HB2 -0.19 0.17 0.20 -0.04 3.95 4.09 1blkA13 SER 96 HB3 -0.14 -0.02 0.03 -0.04 3.93 3.76 1blkA13 LYS 97 H -0.17 0.36 -0.25 -0.55 8.42 7.81 1blkA13 LYS 97 HA -0.09 0.18 0.88 -0.75 4.32 4.53 1blkA13 LYS 97 HB2 -0.22 0.12 0.14 -0.04 1.87 1.87 1blkA13 LYS 97 HB3 -0.14 -0.07 -0.01 -0.04 1.79 1.53 1blkA13 LYS 97 HG2 -0.13 -0.06 -0.01 -0.04 1.46 1.22 1blkA13 LYS 97 HG3 -0.09 -0.03 0.03 -0.04 1.46 1.32 1blkA13 LYS 97 HD2 -0.10 0.19 -0.42 -0.04 1.69 1.32 1blkA13 LYS 97 HD3 -0.15 0.15 -0.20 -0.04 1.68 1.43 1blkA13 LYS 97 HE2 -0.10 -0.03 -0.04 -0.04 2.99 2.78 1blkA13 LYS 97 HE3 -0.09 -0.05 -0.03 -0.04 2.99 2.77 1blkA13 LYS 98 H -0.09 0.46 0.09 -0.55 8.42 8.33 1blkA13 LYS 98 HA -0.01 0.05 0.62 -0.75 4.32 4.23 1blkA13 LYS 98 HB2 -0.07 0.05 -0.30 -0.04 1.87 1.51 1blkA13 LYS 98 HB3 -0.02 0.02 -0.08 -0.04 1.79 1.68 1blkA13 LYS 98 HG2 -0.01 0.10 0.04 -0.04 1.46 1.55 1blkA13 LYS 98 HG3 0.02 -0.01 -0.08 -0.04 1.46 1.34 1blkA13 LYS 98 HD2 0.05 -0.15 -0.23 -0.04 1.69 1.31 1blkA13 LYS 98 HD3 0.02 -0.09 0.12 -0.04 1.68 1.68 1blkA13 LYS 98 HE2 0.03 -0.07 0.03 -0.04 2.99 2.93 1blkA13 LYS 98 HE3 0.01 0.10 0.02 -0.04 2.99 3.08 1blkA13 GLY 99 H 0.04 0.16 0.04 -0.55 8.43 8.12 1blkA13 GLY 99 HA2 0.15 0.20 0.35 -0.51 4.01 4.19 1blkA13 GLY 99 HA3 0.06 -0.08 0.20 -0.51 4.01 3.69 1blkA13 ASP 100 H 0.07 0.13 -0.04 -0.55 8.40 8.02 1blkA13 ASP 100 HA 0.08 0.04 0.28 -0.75 4.63 4.27 1blkA13 ASP 100 HB2 0.13 0.01 -0.47 -0.04 2.71 2.35 1blkA13 ASP 100 HB3 0.21 0.23 -0.23 -0.04 2.70 2.87 1blkA13 GLY 101 H 0.05 -0.10 -0.27 -0.55 8.43 7.56 1blkA13 GLY 101 HA2 0.03 0.05 0.27 -0.51 4.01 3.85 1blkA13 GLY 101 HA3 0.01 0.22 0.56 -0.51 4.01 4.29 1blkA13 LEU 102 H -0.09 0.30 -0.24 -0.55 8.37 7.80 1blkA13 LEU 102 HA -0.30 0.26 0.46 -0.75 4.35 4.01 1blkA13 LEU 102 HB2 -0.07 -0.04 -0.13 -0.04 1.64 1.36 1blkA13 LEU 102 HB3 -0.29 0.07 0.05 -0.04 1.64 1.42 1blkA13 LEU 102 HG -0.54 0.08 -0.05 -0.04 1.64 1.09 1blkA13 LEU 102 HD13 -0.49 0.02 -0.07 -0.04 0.93 0.34 1blkA13 LEU 102 HD23 -1.03 0.01 -0.15 -0.04 0.89 -0.33 1blkA13 CYS 103 H 0.01 -0.14 -0.39 -0.55 8.50 7.43 1blkA13 CYS 103 HA 0.03 -0.05 0.24 -0.75 4.58 4.04 1blkA13 CYS 103 HB2 0.03 -0.01 0.08 -0.04 2.97 3.03 1blkA13 CYS 103 HB3 0.04 0.01 -0.22 -0.04 2.97 2.76 1blkA13 GLN 104 H 0.05 0.04 -1.10 -0.55 8.47 6.92 1blkA13 GLN 104 HA 0.05 0.03 0.62 -0.75 4.36 4.31 1blkA13 GLN 104 HB2 0.09 0.02 -0.04 -0.04 2.15 2.18 1blkA13 GLN 104 HB3 0.11 0.05 -0.15 -0.04 2.02 1.99 1blkA13 GLN 104 HG2 0.04 0.02 -0.38 -0.04 2.40 2.04 1blkA13 GLN 104 HG3 0.04 -0.02 -0.03 -0.04 2.39 2.34 1blkA13 GLN 104 HE21 0.03 -0.04 0.05 -0.04 6.97 6.97 1blkA13 GLN 104 HE22 0.02 -0.04 0.06 -0.04 7.69 7.69 1blkA13 LYS 105 H 0.04 0.05 -0.05 -0.55 8.42 7.90 1blkA13 LYS 105 HA -0.01 0.11 0.33 -0.75 4.32 3.99 1blkA13 LYS 105 HB2 -0.04 0.25 -0.23 -0.04 1.87 1.81 1blkA13 LYS 105 HB3 0.01 -0.33 -0.07 -0.04 1.79 1.36 1blkA13 LYS 105 HG2 -0.01 -0.09 -0.21 -0.04 1.46 1.11 1blkA13 LYS 105 HG3 -0.05 0.30 -0.45 -0.04 1.46 1.22 1blkA13 LYS 105 HD2 -0.04 0.15 -0.22 -0.04 1.69 1.54 1blkA13 LYS 105 HD3 -0.03 -0.10 -0.64 -0.04 1.68 0.87 1blkA13 LYS 105 HE2 -0.00 -0.20 -0.02 -0.04 2.99 2.73 1blkA13 LYS 105 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 1blkA13 LEU 106 H -0.21 0.45 0.19 -0.55 8.37 8.25 1blkA13 LEU 106 HA -0.22 0.19 0.49 -0.75 4.35 4.05 1blkA13 LEU 106 HB2 -0.25 0.01 0.10 -0.04 1.64 1.47 1blkA13 LEU 106 HB3 -0.31 -0.05 -0.05 -0.04 1.64 1.19 1blkA13 LEU 106 HG -0.45 0.12 -0.35 -0.04 1.64 0.92 1blkA13 LEU 106 HD13 -0.63 -0.00 -0.09 -0.04 0.93 0.17 1blkA13 LEU 106 HD23 -1.86 0.02 -0.11 -0.04 0.89 -1.10 1blkA13 THR 107 H -0.02 0.08 0.07 -0.55 8.28 7.86 1blkA13 THR 107 HA -0.03 0.24 0.92 -0.75 4.39 4.76 1blkA13 THR 107 HB 0.00 0.00 0.03 -0.04 4.32 4.32 1blkA13 THR 107 HG23 0.01 0.08 -0.13 -0.04 1.22 1.13 1blkA13 LEU 108 H 0.03 0.04 -0.10 -0.55 8.37 7.79 1blkA13 LEU 108 HA 0.02 0.25 0.86 -0.75 4.35 4.73 1blkA13 LEU 108 HB2 0.03 -0.05 0.09 -0.04 1.64 1.67 1blkA13 LEU 108 HB3 0.03 0.11 -0.02 -0.04 1.64 1.71 1blkA13 LEU 108 HG 0.01 0.21 -0.29 -0.04 1.64 1.53 1blkA13 LEU 108 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.81 1blkA13 LEU 108 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 1blkA13 PRO 109 HA 0.12 -0.22 0.51 -0.51 4.44 4.35 1blkA13 PRO 109 HB2 0.11 -0.06 0.16 -0.04 2.28 2.45 1blkA13 PRO 109 HB3 0.18 0.00 0.06 -0.04 2.02 2.23 1blkA13 PRO 109 HG2 0.09 -0.01 0.10 -0.04 2.03 2.17 1blkA13 PRO 109 HG3 0.08 0.04 0.04 -0.04 2.03 2.15 1blkA13 PRO 109 HD2 0.04 0.15 0.16 -0.04 3.68 3.99 1blkA13 PRO 109 HD3 0.01 0.21 -0.10 -0.04 3.65 3.73 1blkA13 CYS 110 H 0.10 0.11 0.66 -0.55 8.50 8.82 1blkA13 CYS 110 HA 0.07 0.07 0.30 -0.75 4.58 4.28 1blkA13 CYS 110 HB2 0.09 -0.03 -0.07 -0.04 2.97 2.92 1blkA13 CYS 110 HB3 0.11 -0.01 -0.11 -0.04 2.97 2.92 1blkA13 VAL 111 H 0.07 0.21 0.02 -0.55 8.24 7.99 1blkA13 VAL 111 HA 0.05 0.04 0.48 -0.75 4.13 3.94 1blkA13 VAL 111 HB 0.04 0.17 -0.26 -0.04 2.12 2.02 1blkA13 VAL 111 HG13 0.03 0.01 -0.11 -0.04 0.97 0.87 1blkA13 VAL 111 HG23 0.03 -0.04 0.01 -0.04 0.95 0.91 1blkA13 ASN 112 H 0.05 0.11 0.09 -0.55 8.53 8.23 1blkA13 ASN 112 HA 0.07 0.01 0.39 -0.75 4.76 4.47 1blkA13 ASN 112 HB2 0.05 0.01 0.11 -0.04 2.88 3.01 1blkA13 ASN 112 HB3 0.03 -0.00 -0.02 -0.04 2.79 2.76 1blkA13 ASN 112 HD21 0.02 -0.05 -0.06 -0.04 7.03 6.91 1blkA13 ASN 112 HD22 0.02 0.01 -0.00 -0.04 7.74 7.72 1blkA13 LEU 113 H 0.03 0.06 0.17 -0.55 8.37 8.08 1blkA13 LEU 113 HA 0.02 0.10 0.57 -0.75 4.35 4.30 1blkA13 LEU 113 HB2 0.01 -0.02 0.10 -0.04 1.64 1.70 1blkA13 LEU 113 HB3 0.01 0.02 0.03 -0.04 1.64 1.66 1blkA13 LEU 113 HG 0.02 -0.05 0.07 -0.04 1.64 1.64 1blkA13 LEU 113 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 1blkA13 LEU 113 HD23 0.02 0.06 -0.05 -0.04 0.89 0.88 1blkA13 ALA 114 H 0.01 0.12 0.09 -0.55 8.40 8.08 1blkA13 ALA 114 HA 0.01 0.12 0.30 -0.75 4.34 4.01 1blkA13 ALA 114 HB3 0.01 0.05 -0.09 -0.04 1.41 1.34