============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 7 0.840 19.548 -16.506 -12.673 -99.200 -91.000 HIS 26 0.900 8.710 -9.159 -14.496 -99.200 -91.000 PHE 28 1.000 8.195 -12.370 -18.932 -99.200 -91.000 HIS 42 0.900 1.730 -4.221 -27.851 -99.200 -91.000 PHE 57 1.000 15.831 -9.240 -27.319 -99.200 -91.000 PHE 61 1.000 21.252 -4.100 -31.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmdA13 GLY 1 HA2 0.02 -0.05 0.17 -0.51 4.01 3.64 2jmdA13 GLY 1 HA3 0.01 -0.03 0.17 -0.51 4.01 3.65 2jmdA13 PRO 2 HA 0.02 0.04 0.38 -0.51 4.44 4.37 2jmdA13 PRO 2 HB2 0.01 0.00 -0.01 -0.04 2.28 2.24 2jmdA13 PRO 2 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2jmdA13 PRO 2 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 2jmdA13 PRO 2 HG3 0.01 0.03 0.06 -0.04 2.03 2.10 2jmdA13 PRO 2 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 2jmdA13 PRO 2 HD3 0.02 0.11 0.16 -0.04 3.65 3.90 2jmdA13 LEU 3 H 0.00 0.09 -0.28 -0.55 8.37 7.63 2jmdA13 LEU 3 HA -0.01 0.15 0.86 -0.75 4.35 4.60 2jmdA13 LEU 3 HB2 -0.00 -0.01 -0.04 -0.04 1.64 1.54 2jmdA13 LEU 3 HB3 -0.00 -0.02 0.06 -0.04 1.64 1.64 2jmdA13 LEU 3 HG -0.01 0.03 -0.22 -0.04 1.64 1.40 2jmdA13 LEU 3 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 2jmdA13 LEU 3 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 2jmdA13 GLY 4 H -0.02 0.17 0.03 -0.55 8.43 8.06 2jmdA13 GLY 4 HA2 -0.03 -0.04 0.27 -0.51 4.01 3.71 2jmdA13 GLY 4 HA3 -0.03 0.18 0.95 -0.51 4.01 4.60 2jmdA13 SER 5 H -0.06 0.18 0.09 -0.55 8.46 8.13 2jmdA13 SER 5 HA -0.15 0.07 0.75 -0.75 4.49 4.41 2jmdA13 SER 5 HB2 -0.26 0.01 0.00 -0.04 3.95 3.66 2jmdA13 SER 5 HB3 -0.12 -0.02 0.10 -0.04 3.93 3.84 2jmdA13 LYS 6 H -0.24 0.17 0.22 -0.55 8.42 8.01 2jmdA13 LYS 6 HA -0.14 0.29 0.96 -0.75 4.32 4.68 2jmdA13 LYS 6 HB2 -0.13 -0.01 0.14 -0.04 1.87 1.83 2jmdA13 LYS 6 HB3 -0.07 -0.13 0.10 -0.04 1.79 1.64 2jmdA13 LYS 6 HG2 -0.07 0.10 -0.43 -0.04 1.46 1.02 2jmdA13 LYS 6 HG3 -0.04 -0.05 -0.03 -0.04 1.46 1.29 2jmdA13 LYS 6 HD2 -0.03 0.10 -0.07 -0.04 1.69 1.65 2jmdA13 LYS 6 HD3 -0.02 0.08 -0.12 -0.04 1.68 1.58 2jmdA13 LYS 6 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.85 2jmdA13 LYS 6 HE3 -0.01 -0.17 -0.02 -0.04 2.99 2.75 2jmdA13 TYR 7 H 0.03 0.27 0.09 -0.55 8.29 8.12 2jmdA13 TYR 7 HA -0.05 0.19 0.80 -0.75 4.56 4.75 2jmdA13 TYR 7 HB2 -0.02 0.03 0.03 -0.04 3.06 3.06 2jmdA13 TYR 7 HB3 -0.03 -0.02 0.16 -0.04 2.98 3.05 2jmdA13 TYR 7 HD2 -0.03 0.01 -0.04 -0.04 7.15 7.05 2jmdA13 TYR 7 HE2 -0.02 0.04 -0.08 -0.04 6.85 6.75 2jmdA13 GLU 8 H -0.03 0.15 -0.22 -0.55 8.60 7.95 2jmdA13 GLU 8 HA 0.02 0.03 0.59 -0.75 4.29 4.18 2jmdA13 GLU 8 HB2 0.04 0.06 -0.21 -0.04 2.09 1.94 2jmdA13 GLU 8 HB3 0.01 0.05 -0.08 -0.04 1.99 1.92 2jmdA13 GLU 8 HG2 0.02 0.01 -0.45 -0.04 2.34 1.87 2jmdA13 GLU 8 HG3 0.02 -0.09 -0.34 -0.04 2.34 1.90 2jmdA13 CYS 9 H 0.02 0.26 -0.18 -0.55 8.50 8.05 2jmdA13 CYS 9 HA -0.05 0.48 0.73 -0.75 4.58 4.98 2jmdA13 CYS 9 HB2 0.07 -0.08 0.09 -0.04 2.97 3.01 2jmdA13 CYS 9 HB3 0.06 0.19 0.36 -0.04 2.97 3.53 2jmdA13 PRO 10 HA 0.04 0.14 0.32 -0.51 4.44 4.44 2jmdA13 PRO 10 HB2 0.16 -0.01 -0.01 -0.04 2.28 2.38 2jmdA13 PRO 10 HB3 0.05 0.10 0.10 -0.04 2.02 2.23 2jmdA13 PRO 10 HG2 -0.02 -0.00 0.12 -0.04 2.03 2.08 2jmdA13 PRO 10 HG3 -0.03 0.14 0.12 -0.04 2.03 2.22 2jmdA13 PRO 10 HD2 -0.07 -0.04 0.29 -0.04 3.68 3.82 2jmdA13 PRO 10 HD3 -0.19 0.54 0.55 -0.04 3.65 4.51 2jmdA13 ILE 11 H 0.25 -0.02 -0.33 -0.55 8.25 7.60 2jmdA13 ILE 11 HA 0.04 0.19 0.41 -0.75 4.18 4.06 2jmdA13 ILE 11 HB 0.07 -0.22 0.09 -0.04 1.89 1.79 2jmdA13 ILE 11 HG12 -0.12 0.13 -0.00 -0.04 1.49 1.46 2jmdA13 ILE 11 HG13 0.05 -0.05 0.02 -0.04 1.21 1.19 2jmdA13 ILE 11 HG23 -0.04 0.04 -0.11 -0.04 0.93 0.78 2jmdA13 ILE 11 HD13 -0.48 -0.01 -0.11 -0.04 0.88 0.24 2jmdA13 CYS 12 H 0.07 0.00 -0.10 -0.55 8.50 7.92 2jmdA13 CYS 12 HA 0.02 0.29 0.78 -0.75 4.58 4.92 2jmdA13 CYS 12 HB2 0.02 0.08 0.08 -0.04 2.97 3.11 2jmdA13 CYS 12 HB3 0.02 -0.02 0.03 -0.04 2.97 2.96 2jmdA13 LEU 13 H 0.04 0.34 0.01 -0.55 8.37 8.21 2jmdA13 LEU 13 HA 0.02 0.03 0.18 -0.75 4.35 3.83 2jmdA13 LEU 13 HB2 0.02 0.19 -0.08 -0.04 1.64 1.73 2jmdA13 LEU 13 HB3 0.02 -0.02 0.16 -0.04 1.64 1.76 2jmdA13 LEU 13 HG 0.03 0.18 -0.24 -0.04 1.64 1.56 2jmdA13 LEU 13 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.85 2jmdA13 LEU 13 HD23 0.02 -0.03 0.00 -0.04 0.89 0.84 2jmdA13 MET 14 H 0.03 -0.13 -0.44 -0.55 8.47 7.39 2jmdA13 MET 14 HA 0.02 0.27 0.85 -0.75 4.52 4.90 2jmdA13 MET 14 HB2 0.02 -0.16 0.04 -0.04 2.15 2.01 2jmdA13 MET 14 HB3 0.01 0.01 -0.05 -0.04 2.03 1.97 2jmdA13 MET 14 HG2 0.01 0.07 -0.05 -0.04 2.63 2.62 2jmdA13 MET 14 HG3 0.02 0.16 -0.12 -0.04 2.56 2.57 2jmdA13 MET 14 HE3 0.02 -0.03 -0.02 -0.04 2.10 2.03 2jmdA13 ALA 15 H 0.03 0.10 0.16 -0.55 8.40 8.14 2jmdA13 ALA 15 HA 0.02 0.13 0.34 -0.75 4.34 4.09 2jmdA13 ALA 15 HB3 0.02 0.07 -0.01 -0.04 1.41 1.45 2jmdA13 LEU 16 H 0.02 0.36 0.16 -0.55 8.37 8.38 2jmdA13 LEU 16 HA 0.03 -0.05 0.86 -0.75 4.35 4.44 2jmdA13 LEU 16 HB2 0.02 0.15 0.11 -0.04 1.64 1.88 2jmdA13 LEU 16 HB3 0.01 -0.12 -0.07 -0.04 1.64 1.43 2jmdA13 LEU 16 HG 0.03 0.28 -0.16 -0.04 1.64 1.75 2jmdA13 LEU 16 HD13 0.03 -0.00 -0.13 -0.04 0.93 0.79 2jmdA13 LEU 16 HD23 -0.02 -0.00 -0.41 -0.04 0.89 0.41 2jmdA13 ARG 17 H 0.03 -0.02 0.07 -0.55 8.46 7.99 2jmdA13 ARG 17 HA 0.02 0.30 0.73 -0.75 4.34 4.64 2jmdA13 ARG 17 HB2 0.03 0.07 0.10 -0.04 1.90 2.06 2jmdA13 ARG 17 HB3 0.03 -0.41 0.31 -0.04 1.80 1.69 2jmdA13 ARG 17 HG2 0.03 -0.02 0.02 -0.04 1.67 1.66 2jmdA13 ARG 17 HG3 0.04 0.08 -0.13 -0.04 1.67 1.62 2jmdA13 ARG 17 HD2 0.02 0.09 0.04 -0.04 3.22 3.33 2jmdA13 ARG 17 HD3 0.02 0.00 -0.00 -0.04 3.22 3.20 2jmdA13 GLU 18 H 0.04 -0.20 0.23 -0.55 8.60 8.13 2jmdA13 GLU 18 HA 0.06 0.29 0.62 -0.75 4.29 4.51 2jmdA13 GLU 18 HB2 0.07 -0.25 0.10 -0.04 2.09 1.97 2jmdA13 GLU 18 HB3 0.17 0.17 0.07 -0.04 1.99 2.36 2jmdA13 GLU 18 HG2 0.06 -0.18 0.04 -0.04 2.34 2.22 2jmdA13 GLU 18 HG3 0.11 0.05 0.03 -0.04 2.34 2.48 2jmdA13 ALA 19 H 0.02 -0.26 -0.14 -0.55 8.40 7.47 2jmdA13 ALA 19 HA -0.02 0.02 0.33 -0.75 4.34 3.92 2jmdA13 ALA 19 HB3 0.01 0.08 -0.01 -0.04 1.41 1.46 2jmdA13 VAL 20 H -0.08 0.66 0.21 -0.55 8.24 8.47 2jmdA13 VAL 20 HA -0.57 0.27 0.98 -0.75 4.13 4.06 2jmdA13 VAL 20 HB -0.55 0.09 -0.06 -0.04 2.12 1.56 2jmdA13 VAL 20 HG13 -0.64 -0.02 -0.23 -0.04 0.97 0.04 2jmdA13 VAL 20 HG23 -0.01 -0.01 -0.30 -0.04 0.95 0.59 2jmdA13 GLN 21 H -0.20 0.22 0.19 -0.55 8.47 8.13 2jmdA13 GLN 21 HA -0.06 0.26 0.83 -0.75 4.36 4.64 2jmdA13 GLN 21 HB2 -0.03 0.02 0.06 -0.04 2.15 2.16 2jmdA13 GLN 21 HB3 -0.01 -0.05 0.08 -0.04 2.02 1.99 2jmdA13 GLN 21 HG2 -0.00 0.12 -0.28 -0.04 2.40 2.20 2jmdA13 GLN 21 HG3 -0.04 -0.00 -0.04 -0.04 2.39 2.27 2jmdA13 GLN 21 HE21 -0.00 0.08 -0.10 -0.04 6.97 6.90 2jmdA13 GLN 21 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58 2jmdA13 THR 22 H 0.02 0.59 0.36 -0.55 8.28 8.71 2jmdA13 THR 22 HA 0.06 0.37 0.91 -0.75 4.39 4.97 2jmdA13 THR 22 HB 0.15 0.02 0.08 -0.04 4.32 4.53 2jmdA13 THR 22 HG23 0.28 0.04 -0.11 -0.04 1.22 1.39 2jmdA13 PRO 23 HA 0.03 0.12 0.36 -0.51 4.44 4.44 2jmdA13 PRO 23 HB2 0.04 0.04 0.00 -0.04 2.28 2.32 2jmdA13 PRO 23 HB3 0.04 0.08 0.13 -0.04 2.02 2.24 2jmdA13 PRO 23 HG2 0.06 -0.03 0.06 -0.04 2.03 2.08 2jmdA13 PRO 23 HG3 0.05 0.05 0.11 -0.04 2.03 2.19 2jmdA13 PRO 23 HD2 0.08 -0.03 0.18 -0.04 3.68 3.87 2jmdA13 PRO 23 HD3 0.06 0.62 0.20 -0.04 3.65 4.49 2jmdA13 CYS 24 H 0.09 0.02 -0.34 -0.55 8.50 7.73 2jmdA13 CYS 24 HA 0.03 0.20 0.59 -0.75 4.58 4.64 2jmdA13 CYS 24 HB2 0.15 0.04 0.02 -0.04 2.97 3.14 2jmdA13 CYS 24 HB3 0.10 0.04 0.02 -0.04 2.97 3.09 2jmdA13 GLY 25 H 0.01 0.27 -0.38 -0.55 8.43 7.79 2jmdA13 GLY 25 HA2 -0.09 0.07 0.22 -0.51 4.01 3.70 2jmdA13 GLY 25 HA3 -0.16 0.19 0.64 -0.51 4.01 4.16 2jmdA13 HIS 26 H 0.03 -0.04 0.12 -0.55 8.41 7.98 2jmdA13 HIS 26 HA -0.24 0.28 0.96 -0.75 4.63 4.88 2jmdA13 HIS 26 HB2 -0.10 -0.12 0.01 -0.04 3.26 3.02 2jmdA13 HIS 26 HB3 -0.84 0.06 -0.00 -0.04 3.20 2.37 2jmdA13 HIS 26 HD2 -0.15 0.07 0.01 -0.04 6.97 6.86 2jmdA13 HIS 26 HE1 0.04 0.01 -0.09 -0.04 7.75 7.66 2jmdA13 ARG 27 H -0.31 0.27 0.16 -0.55 8.46 8.03 2jmdA13 ARG 27 HA -0.16 0.34 1.00 -0.75 4.34 4.77 2jmdA13 ARG 27 HB2 -0.16 0.06 -0.02 -0.04 1.90 1.74 2jmdA13 ARG 27 HB3 -0.09 -0.06 -0.14 -0.04 1.80 1.46 2jmdA13 ARG 27 HG2 -0.07 -0.01 -0.17 -0.04 1.67 1.37 2jmdA13 ARG 27 HG3 -0.12 0.02 -0.21 -0.04 1.67 1.31 2jmdA13 ARG 27 HD2 -0.06 0.10 0.02 -0.04 3.22 3.24 2jmdA13 ARG 27 HD3 0.01 -0.04 -0.09 -0.04 3.22 3.06 2jmdA13 PHE 28 H -0.02 0.72 0.26 -0.55 8.34 8.75 2jmdA13 PHE 28 HA -0.02 0.13 0.88 -0.75 4.62 4.85 2jmdA13 PHE 28 HB2 -0.06 0.10 0.06 -0.04 3.15 3.21 2jmdA13 PHE 28 HB3 -0.04 -0.22 0.29 -0.04 3.06 3.04 2jmdA13 PHE 28 HD2 -0.04 -0.07 -0.01 -0.04 7.28 7.13 2jmdA13 PHE 28 HE2 -0.10 0.00 -0.03 -0.04 7.38 7.22 2jmdA13 PHE 28 HZ -0.36 -0.03 -0.01 -0.04 7.32 6.87 2jmdA13 CYS 29 H 0.18 0.14 0.30 -0.55 8.50 8.58 2jmdA13 CYS 29 HA 0.03 0.11 1.12 -0.75 4.58 5.08 2jmdA13 CYS 29 HB2 0.04 0.01 0.20 -0.04 2.97 3.18 2jmdA13 CYS 29 HB3 0.04 0.00 0.26 -0.04 2.97 3.23 2jmdA13 LYS 30 H 0.04 0.12 0.24 -0.55 8.42 8.26 2jmdA13 LYS 30 HA 0.02 0.16 0.32 -0.75 4.32 4.07 2jmdA13 LYS 30 HB2 0.11 0.05 0.07 -0.04 1.87 2.05 2jmdA13 LYS 30 HB3 0.08 0.01 0.09 -0.04 1.79 1.94 2jmdA13 LYS 30 HG2 0.11 0.03 0.03 -0.04 1.46 1.59 2jmdA13 LYS 30 HG3 0.21 0.05 0.06 -0.04 1.46 1.74 2jmdA13 LYS 30 HD2 0.36 0.04 -0.01 -0.04 1.69 2.04 2jmdA13 LYS 30 HD3 0.14 -0.00 -0.01 -0.04 1.68 1.76 2jmdA13 LYS 30 HE2 0.11 -0.00 -0.01 -0.04 2.99 3.04 2jmdA13 LYS 30 HE3 0.21 0.03 -0.01 -0.04 2.99 3.18 2jmdA13 ALA 31 H 0.03 -0.12 -0.29 -0.55 8.40 7.47 2jmdA13 ALA 31 HA 0.01 0.30 0.89 -0.75 4.34 4.80 2jmdA13 ALA 31 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 2jmdA13 CYS 32 H 0.01 -0.09 -0.28 -0.55 8.50 7.59 2jmdA13 CYS 32 HA -0.03 0.33 0.77 -0.75 4.58 4.90 2jmdA13 CYS 32 HB2 0.03 -0.20 0.29 -0.04 2.97 3.05 2jmdA13 CYS 32 HB3 -0.02 0.10 0.05 -0.04 2.97 3.07 2jmdA13 ILE 33 H -0.05 0.39 0.19 -0.55 8.25 8.22 2jmdA13 ILE 33 HA -0.31 0.15 0.32 -0.75 4.18 3.58 2jmdA13 ILE 33 HB -0.35 -0.09 0.11 -0.04 1.89 1.53 2jmdA13 ILE 33 HG12 -0.16 0.03 -0.09 -0.04 1.49 1.22 2jmdA13 ILE 33 HG13 -0.17 0.04 -0.17 -0.04 1.21 0.87 2jmdA13 ILE 33 HG23 -0.02 0.10 -0.04 -0.04 0.93 0.93 2jmdA13 ILE 33 HD13 -0.79 0.01 0.04 -0.04 0.88 0.09 2jmdA13 ILE 34 H -0.04 0.10 -0.27 -0.55 8.25 7.49 2jmdA13 ILE 34 HA -0.02 0.10 0.33 -0.75 4.18 3.83 2jmdA13 ILE 34 HB 0.01 0.13 0.04 -0.04 1.89 2.03 2jmdA13 ILE 34 HG12 0.05 0.01 0.01 -0.04 1.49 1.52 2jmdA13 ILE 34 HG13 0.03 -0.15 0.02 -0.04 1.21 1.07 2jmdA13 ILE 34 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 2jmdA13 ILE 34 HD13 0.10 0.09 0.08 -0.04 0.88 1.10 2jmdA13 LYS 35 H -0.04 0.10 -0.62 -0.55 8.42 7.30 2jmdA13 LYS 35 HA -0.04 0.09 0.23 -0.75 4.32 3.85 2jmdA13 LYS 35 HB2 -0.02 -0.04 0.04 -0.04 1.87 1.82 2jmdA13 LYS 35 HB3 -0.04 0.16 0.05 -0.04 1.79 1.92 2jmdA13 LYS 35 HG2 -0.03 0.01 0.11 -0.04 1.46 1.50 2jmdA13 LYS 35 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.44 2jmdA13 LYS 35 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 2jmdA13 LYS 35 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.64 2jmdA13 LYS 35 HE2 -0.02 0.21 0.11 -0.04 2.99 3.25 2jmdA13 LYS 35 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 2jmdA13 SER 36 H -0.10 0.17 -0.85 -0.55 8.46 7.13 2jmdA13 SER 36 HA -0.09 0.17 0.91 -0.75 4.49 4.73 2jmdA13 SER 36 HB2 -0.13 0.03 0.06 -0.04 3.95 3.87 2jmdA13 SER 36 HB3 -0.18 0.10 0.18 -0.04 3.93 3.99 2jmdA13 ILE 37 H -0.13 0.28 -0.02 -0.55 8.25 7.83 2jmdA13 ILE 37 HA -0.23 0.44 0.78 -0.75 4.18 4.41 2jmdA13 ILE 37 HB -0.27 -0.07 0.14 -0.04 1.89 1.65 2jmdA13 ILE 37 HG12 -0.08 0.17 0.17 -0.04 1.49 1.70 2jmdA13 ILE 37 HG13 -0.09 0.05 -0.13 -0.04 1.21 1.00 2jmdA13 ILE 37 HG23 -0.11 0.02 0.02 -0.04 0.93 0.82 2jmdA13 ILE 37 HD13 0.08 -0.05 -0.21 -0.04 0.88 0.66 2jmdA13 ARG 38 H -0.14 0.28 -0.07 -0.55 8.46 7.98 2jmdA13 ARG 38 HA -0.18 0.18 0.79 -0.75 4.34 4.38 2jmdA13 ARG 38 HB2 -0.02 -0.01 0.11 -0.04 1.90 1.94 2jmdA13 ARG 38 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.74 2jmdA13 ARG 38 HG2 -0.05 0.14 0.04 -0.04 1.67 1.76 2jmdA13 ARG 38 HG3 -0.04 0.04 -0.26 -0.04 1.67 1.38 2jmdA13 ARG 38 HD2 0.00 -0.04 -0.12 -0.04 3.22 3.02 2jmdA13 ARG 38 HD3 -0.01 -0.05 -0.13 -0.04 3.22 2.99 2jmdA13 ASP 39 H -0.13 -0.02 -0.64 -0.55 8.40 7.06 2jmdA13 ASP 39 HA -0.05 0.22 0.89 -0.75 4.63 4.93 2jmdA13 ASP 39 HB2 -0.05 0.01 -0.10 -0.04 2.71 2.53 2jmdA13 ASP 39 HB3 -0.07 0.01 0.07 -0.04 2.70 2.67 2jmdA13 ALA 40 H -0.10 0.30 0.08 -0.55 8.40 8.13 2jmdA13 ALA 40 HA -0.05 0.12 0.63 -0.75 4.34 4.29 2jmdA13 ALA 40 HB3 -0.06 0.01 0.17 -0.04 1.41 1.49 2jmdA13 GLY 41 H -0.12 0.39 0.29 -0.55 8.43 8.44 2jmdA13 GLY 41 HA2 -0.07 0.12 0.34 -0.51 4.01 3.89 2jmdA13 GLY 41 HA3 -0.04 0.04 0.28 -0.51 4.01 3.79 2jmdA13 HIS 42 H 0.07 0.15 0.08 -0.55 8.41 8.17 2jmdA13 HIS 42 HA -0.03 0.14 0.88 -0.75 4.63 4.86 2jmdA13 HIS 42 HB2 -0.01 -0.06 0.23 -0.04 3.26 3.39 2jmdA13 HIS 42 HB3 -0.00 0.18 0.24 -0.04 3.20 3.58 2jmdA13 HIS 42 HD2 -0.00 -0.09 0.06 -0.04 6.97 6.89 2jmdA13 HIS 42 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.71 2jmdA13 LYS 43 H -0.04 0.61 0.07 -0.55 8.42 8.51 2jmdA13 LYS 43 HA 0.02 -0.08 0.77 -0.75 4.32 4.28 2jmdA13 LYS 43 HB2 -0.00 0.08 -0.32 -0.04 1.87 1.59 2jmdA13 LYS 43 HB3 0.01 0.01 -0.35 -0.04 1.79 1.43 2jmdA13 LYS 43 HG2 -0.03 -0.06 -0.29 -0.04 1.46 1.04 2jmdA13 LYS 43 HG3 -0.04 -0.01 -0.44 -0.04 1.46 0.93 2jmdA13 LYS 43 HD2 -0.02 0.00 -0.17 -0.04 1.69 1.46 2jmdA13 LYS 43 HD3 -0.01 0.06 -0.19 -0.04 1.68 1.50 2jmdA13 LYS 43 HE2 0.00 0.01 -0.20 -0.04 2.99 2.76 2jmdA13 LYS 43 HE3 -0.01 -0.05 -0.18 -0.04 2.99 2.71 2jmdA13 CYS 44 H -0.00 0.86 0.18 -0.55 8.50 8.99 2jmdA13 CYS 44 HA -0.13 0.13 0.58 -0.75 4.58 4.41 2jmdA13 CYS 44 HB2 0.04 0.05 0.05 -0.04 2.97 3.07 2jmdA13 CYS 44 HB3 0.01 -0.13 0.15 -0.04 2.97 2.97 2jmdA13 PRO 45 HA -0.07 0.15 0.24 -0.51 4.44 4.24 2jmdA13 PRO 45 HB2 -0.08 0.07 -0.02 -0.04 2.28 2.20 2jmdA13 PRO 45 HB3 -0.12 0.09 0.10 -0.04 2.02 2.05 2jmdA13 PRO 45 HG2 -0.21 -0.03 0.06 -0.04 2.03 1.81 2jmdA13 PRO 45 HG3 -0.33 0.03 0.07 -0.04 2.03 1.77 2jmdA13 PRO 45 HD2 -0.38 -0.02 0.23 -0.04 3.68 3.47 2jmdA13 PRO 45 HD3 -0.26 0.32 0.28 -0.04 3.65 3.95 2jmdA13 VAL 46 H -0.10 -0.03 -0.38 -0.55 8.24 7.18 2jmdA13 VAL 46 HA -0.01 0.19 0.43 -0.75 4.13 3.99 2jmdA13 VAL 46 HB -0.34 -0.11 0.07 -0.04 2.12 1.70 2jmdA13 VAL 46 HG13 0.10 0.03 -0.09 -0.04 0.97 0.97 2jmdA13 VAL 46 HG23 0.04 -0.00 -0.01 -0.04 0.95 0.94 2jmdA13 ASP 47 H -0.03 -0.03 -0.05 -0.55 8.40 7.74 2jmdA13 ASP 47 HA 0.05 0.29 0.75 -0.75 4.63 4.96 2jmdA13 ASP 47 HB2 0.08 0.06 0.11 -0.04 2.71 2.93 2jmdA13 ASP 47 HB3 0.16 0.04 -0.03 -0.04 2.70 2.83 2jmdA13 ASN 48 H -0.01 0.17 -0.30 -0.55 8.53 7.85 2jmdA13 ASN 48 HA -0.01 0.19 0.19 -0.75 4.76 4.38 2jmdA13 ASN 48 HB2 0.01 0.11 -0.24 -0.04 2.88 2.72 2jmdA13 ASN 48 HB3 0.00 -0.05 0.12 -0.04 2.79 2.83 2jmdA13 ASN 48 HD21 0.01 -0.01 -0.32 -0.04 7.03 6.66 2jmdA13 ASN 48 HD22 -0.00 0.04 -0.11 -0.04 7.74 7.62 2jmdA13 GLU 49 H 0.03 -0.09 -0.33 -0.55 8.60 7.67 2jmdA13 GLU 49 HA 0.03 0.19 0.69 -0.75 4.29 4.44 2jmdA13 GLU 49 HB2 0.07 -0.15 -0.01 -0.04 2.09 1.96 2jmdA13 GLU 49 HB3 0.05 0.08 -0.03 -0.04 1.99 2.05 2jmdA13 GLU 49 HG2 0.06 0.09 -0.14 -0.04 2.34 2.31 2jmdA13 GLU 49 HG3 0.06 -0.01 -0.02 -0.04 2.34 2.33 2jmdA13 ILE 50 H 0.03 0.15 0.15 -0.55 8.25 8.03 2jmdA13 ILE 50 HA 0.03 0.16 0.65 -0.75 4.18 4.28 2jmdA13 ILE 50 HB 0.02 -0.05 0.17 -0.04 1.89 1.99 2jmdA13 ILE 50 HG12 0.02 -0.02 0.11 -0.04 1.49 1.56 2jmdA13 ILE 50 HG13 0.02 -0.01 0.05 -0.04 1.21 1.23 2jmdA13 ILE 50 HG23 0.03 0.02 -0.10 -0.04 0.93 0.84 2jmdA13 ILE 50 HD13 0.02 0.01 -0.03 -0.04 0.88 0.85 2jmdA13 LEU 51 H 0.05 0.55 0.03 -0.55 8.37 8.46 2jmdA13 LEU 51 HA 0.05 0.14 0.90 -0.75 4.35 4.69 2jmdA13 LEU 51 HB2 0.04 -0.03 -0.22 -0.04 1.64 1.39 2jmdA13 LEU 51 HB3 0.02 -0.03 -0.26 -0.04 1.64 1.33 2jmdA13 LEU 51 HG 0.05 0.07 -0.43 -0.04 1.64 1.29 2jmdA13 LEU 51 HD13 0.07 -0.03 -0.05 -0.04 0.93 0.89 2jmdA13 LEU 51 HD23 -0.01 -0.02 -0.17 -0.04 0.89 0.66 2jmdA13 LEU 52 H 0.05 0.18 0.12 -0.55 8.37 8.18 2jmdA13 LEU 52 HA 0.04 0.28 0.91 -0.75 4.35 4.83 2jmdA13 LEU 52 HB2 0.02 -0.01 0.06 -0.04 1.64 1.67 2jmdA13 LEU 52 HB3 -0.03 -0.08 0.11 -0.04 1.64 1.59 2jmdA13 LEU 52 HG -0.03 0.04 -0.02 -0.04 1.64 1.58 2jmdA13 LEU 52 HD13 -0.08 0.05 -0.13 -0.04 0.93 0.72 2jmdA13 LEU 52 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 2jmdA13 GLU 53 H 0.03 0.23 0.17 -0.55 8.60 8.47 2jmdA13 GLU 53 HA 0.10 0.09 0.36 -0.75 4.29 4.08 2jmdA13 GLU 53 HB2 0.05 -0.00 0.12 -0.04 2.09 2.22 2jmdA13 GLU 53 HB3 0.09 0.06 0.04 -0.04 1.99 2.14 2jmdA13 GLU 53 HG2 0.14 -0.01 -0.01 -0.04 2.34 2.41 2jmdA13 GLU 53 HG3 0.25 -0.00 0.06 -0.04 2.34 2.61 2jmdA13 ASN 54 H 0.03 0.03 -0.09 -0.55 8.53 7.96 2jmdA13 ASN 54 HA 0.08 0.17 0.51 -0.75 4.76 4.76 2jmdA13 ASN 54 HB2 0.04 0.08 0.07 -0.04 2.88 3.03 2jmdA13 ASN 54 HB3 0.02 -0.02 0.08 -0.04 2.79 2.83 2jmdA13 ASN 54 HD21 0.03 0.07 -0.22 -0.04 7.03 6.88 2jmdA13 ASN 54 HD22 0.02 -0.01 -0.11 -0.04 7.74 7.59 2jmdA13 GLN 55 H 0.06 0.01 -0.69 -0.55 8.47 7.31 2jmdA13 GLN 55 HA 0.07 0.14 0.50 -0.75 4.36 4.32 2jmdA13 GLN 55 HB2 0.06 0.04 0.15 -0.04 2.15 2.35 2jmdA13 GLN 55 HB3 0.06 -0.03 0.15 -0.04 2.02 2.15 2jmdA13 GLN 55 HG2 0.03 -0.10 -0.05 -0.04 2.40 2.25 2jmdA13 GLN 55 HG3 0.04 -0.02 0.06 -0.04 2.39 2.43 2jmdA13 GLN 55 HE21 0.04 -0.02 0.04 -0.04 6.97 6.99 2jmdA13 GLN 55 HE22 0.03 0.02 0.02 -0.04 7.69 7.72 2jmdA13 LEU 56 H 0.11 0.13 -0.45 -0.55 8.37 7.62 2jmdA13 LEU 56 HA 0.04 0.10 0.66 -0.75 4.35 4.39 2jmdA13 LEU 56 HB2 0.19 0.17 0.08 -0.04 1.64 2.05 2jmdA13 LEU 56 HB3 -0.09 -0.14 -0.02 -0.04 1.64 1.34 2jmdA13 LEU 56 HG 0.07 0.11 0.01 -0.04 1.64 1.80 2jmdA13 LEU 56 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.84 2jmdA13 LEU 56 HD23 0.03 -0.03 -0.16 -0.04 0.89 0.69 2jmdA13 PHE 57 H -0.12 0.29 0.21 -0.55 8.34 8.17 2jmdA13 PHE 57 HA 0.02 -0.13 0.46 -0.75 4.62 4.21 2jmdA13 PHE 57 HB2 0.04 0.30 0.27 -0.04 3.15 3.72 2jmdA13 PHE 57 HB3 -0.01 0.02 0.17 -0.04 3.06 3.20 2jmdA13 PHE 57 HD2 0.01 0.13 -0.16 -0.04 7.28 7.23 2jmdA13 PHE 57 HE2 0.02 0.03 -0.05 -0.04 7.38 7.35 2jmdA13 PHE 57 HZ 0.03 -0.09 -0.06 -0.04 7.32 7.15 2jmdA13 PRO 58 HA 0.07 0.07 0.52 -0.51 4.44 4.59 2jmdA13 PRO 58 HB2 0.05 -0.09 0.09 -0.04 2.28 2.29 2jmdA13 PRO 58 HB3 0.05 0.04 0.11 -0.04 2.02 2.17 2jmdA13 PRO 58 HG2 0.05 0.12 0.14 -0.04 2.03 2.29 2jmdA13 PRO 58 HG3 0.05 0.04 0.09 -0.04 2.03 2.17 2jmdA13 PRO 58 HD2 0.17 0.13 0.27 -0.04 3.68 4.22 2jmdA13 PRO 58 HD3 0.11 0.03 0.25 -0.04 3.65 4.00 2jmdA13 ASP 59 H 0.07 0.15 0.16 -0.55 8.40 8.23 2jmdA13 ASP 59 HA 0.12 0.25 0.34 -0.75 4.63 4.59 2jmdA13 ASP 59 HB2 0.06 -0.00 0.14 -0.04 2.71 2.87 2jmdA13 ASP 59 HB3 0.07 0.14 0.07 -0.04 2.70 2.94 2jmdA13 ASN 60 H 0.07 0.00 -0.40 -0.55 8.53 7.66 2jmdA13 ASN 60 HA 0.07 0.16 0.65 -0.75 4.76 4.89 2jmdA13 ASN 60 HB2 0.05 0.04 0.03 -0.04 2.88 2.96 2jmdA13 ASN 60 HB3 0.05 -0.03 0.02 -0.04 2.79 2.79 2jmdA13 ASN 60 HD21 0.03 0.01 -0.09 -0.04 7.03 6.94 2jmdA13 ASN 60 HD22 0.02 0.01 -0.10 -0.04 7.74 7.63 2jmdA13 PHE 61 H 0.14 0.21 -0.44 -0.55 8.34 7.69 2jmdA13 PHE 61 HA 0.00 0.08 0.30 -0.75 4.62 4.25 2jmdA13 PHE 61 HB2 -0.01 0.03 -0.10 -0.04 3.15 3.03 2jmdA13 PHE 61 HB3 -0.01 0.12 0.18 -0.04 3.06 3.31 2jmdA13 PHE 61 HD2 -0.04 0.04 0.01 -0.04 7.28 7.25 2jmdA13 PHE 61 HE2 -0.08 -0.02 -0.03 -0.04 7.38 7.20 2jmdA13 PHE 61 HZ -0.07 -0.03 -0.04 -0.04 7.32 7.15 2jmdA13 ALA 62 H -0.12 0.21 0.02 -0.55 8.40 7.96 2jmdA13 ALA 62 HA -0.09 0.13 0.74 -0.75 4.34 4.37 2jmdA13 ALA 62 HB3 -0.01 0.02 -0.10 -0.04 1.41 1.28 2jmdA13 LYS 63 H -0.12 0.14 0.01 -0.55 8.42 7.90 2jmdA13 LYS 63 HA -0.07 0.25 0.67 -0.75 4.32 4.41 2jmdA13 LYS 63 HB2 -0.14 0.01 0.02 -0.04 1.87 1.72 2jmdA13 LYS 63 HB3 -0.08 0.02 0.07 -0.04 1.79 1.76 2jmdA13 LYS 63 HG2 -0.20 0.00 -0.04 -0.04 1.46 1.18 2jmdA13 LYS 63 HG3 -0.16 0.09 -0.03 -0.04 1.46 1.32 2jmdA13 LYS 63 HD2 -0.50 -0.17 -0.87 -0.04 1.69 0.11 2jmdA13 LYS 63 HD3 -0.65 0.02 -0.21 -0.04 1.68 0.81 2jmdA13 LYS 63 HE2 -1.42 0.00 -0.12 -0.04 2.99 1.41 2jmdA13 LYS 63 HE3 -0.58 -0.01 -0.07 -0.04 2.99 2.29