============================================================================= 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 19.564 -15.981 -15.320 -99.200 -91.000 HIS 26 0.900 8.256 -8.877 -14.804 -99.200 -91.000 PHE 28 1.000 7.850 -12.433 -19.582 -99.200 -91.000 HIS 42 0.900 2.066 -3.814 -27.321 -99.200 -91.000 PHE 57 1.000 17.030 -4.296 -20.955 -99.200 -91.000 PHE 61 1.000 16.908 -12.789 -35.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmdA8 GLY 1 HA2 -0.00 -0.05 0.18 -0.51 4.01 3.63 2jmdA8 GLY 1 HA3 -0.00 -0.02 0.11 -0.51 4.01 3.58 2jmdA8 PRO 2 HA 0.01 0.01 0.43 -0.51 4.44 4.39 2jmdA8 PRO 2 HB2 -0.03 0.00 -0.24 -0.04 2.28 1.97 2jmdA8 PRO 2 HB3 -0.03 -0.01 -0.20 -0.04 2.02 1.74 2jmdA8 PRO 2 HG2 -0.02 0.02 -0.01 -0.04 2.03 1.98 2jmdA8 PRO 2 HG3 -0.01 -0.02 0.03 -0.04 2.03 1.99 2jmdA8 PRO 2 HD2 -0.01 0.10 0.11 -0.04 3.68 3.84 2jmdA8 PRO 2 HD3 -0.01 0.13 0.12 -0.04 3.65 3.85 2jmdA8 LEU 3 H 0.02 0.19 0.18 -0.55 8.37 8.21 2jmdA8 LEU 3 HA -0.00 0.17 0.94 -0.75 4.35 4.71 2jmdA8 LEU 3 HB2 0.01 0.10 0.03 -0.04 1.64 1.74 2jmdA8 LEU 3 HB3 0.03 -0.03 0.22 -0.04 1.64 1.82 2jmdA8 LEU 3 HG 0.01 -0.02 -0.17 -0.04 1.64 1.42 2jmdA8 LEU 3 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 2jmdA8 LEU 3 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 2jmdA8 GLY 4 H -0.02 0.22 0.01 -0.55 8.43 8.10 2jmdA8 GLY 4 HA2 -0.03 0.01 0.39 -0.51 4.01 3.87 2jmdA8 GLY 4 HA3 -0.03 0.10 0.53 -0.51 4.01 4.11 2jmdA8 SER 5 H -0.06 0.74 -0.32 -0.55 8.46 8.27 2jmdA8 SER 5 HA -0.11 0.11 0.52 -0.75 4.49 4.26 2jmdA8 SER 5 HB2 -0.24 -0.01 -0.08 -0.04 3.95 3.58 2jmdA8 SER 5 HB3 -0.24 -0.01 0.09 -0.04 3.93 3.73 2jmdA8 LYS 6 H -0.18 0.19 0.16 -0.55 8.42 8.04 2jmdA8 LYS 6 HA -0.10 0.22 1.04 -0.75 4.32 4.73 2jmdA8 LYS 6 HB2 -0.05 -0.10 0.12 -0.04 1.87 1.80 2jmdA8 LYS 6 HB3 -0.06 0.08 0.00 -0.04 1.79 1.77 2jmdA8 LYS 6 HG2 -0.10 -0.01 0.13 -0.04 1.46 1.44 2jmdA8 LYS 6 HG3 -0.12 0.05 0.00 -0.04 1.46 1.34 2jmdA8 LYS 6 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.59 2jmdA8 LYS 6 HD3 -0.05 0.03 0.01 -0.04 1.68 1.63 2jmdA8 LYS 6 HE2 -0.07 0.00 0.02 -0.04 2.99 2.91 2jmdA8 LYS 6 HE3 -0.06 -0.01 0.05 -0.04 2.99 2.93 2jmdA8 TYR 7 H 0.07 0.21 0.11 -0.55 8.29 8.14 2jmdA8 TYR 7 HA -0.04 0.21 0.81 -0.75 4.56 4.79 2jmdA8 TYR 7 HB2 -0.02 0.03 0.07 -0.04 3.06 3.10 2jmdA8 TYR 7 HB3 -0.02 -0.05 0.18 -0.04 2.98 3.05 2jmdA8 TYR 7 HD2 -0.02 -0.02 -0.02 -0.04 7.15 7.04 2jmdA8 TYR 7 HE2 -0.03 0.04 -0.05 -0.04 6.85 6.76 2jmdA8 GLU 8 H -0.03 0.06 -0.27 -0.55 8.60 7.82 2jmdA8 GLU 8 HA 0.01 0.25 0.71 -0.75 4.29 4.50 2jmdA8 GLU 8 HB2 0.01 -0.00 -0.11 -0.04 2.09 1.95 2jmdA8 GLU 8 HB3 -0.03 -0.01 0.00 -0.04 1.99 1.91 2jmdA8 GLU 8 HG2 -0.02 -0.02 -0.39 -0.04 2.34 1.87 2jmdA8 GLU 8 HG3 -0.00 -0.00 -0.37 -0.04 2.34 1.92 2jmdA8 CYS 9 H -0.01 0.66 0.19 -0.55 8.50 8.79 2jmdA8 CYS 9 HA -0.18 0.39 0.68 -0.75 4.58 4.72 2jmdA8 CYS 9 HB2 0.03 -0.03 0.06 -0.04 2.97 2.99 2jmdA8 CYS 9 HB3 0.03 0.01 0.20 -0.04 2.97 3.17 2jmdA8 PRO 10 HA -0.06 0.13 0.18 -0.51 4.44 4.18 2jmdA8 PRO 10 HB2 -0.06 0.06 -0.01 -0.04 2.28 2.24 2jmdA8 PRO 10 HB3 -0.12 0.08 0.11 -0.04 2.02 2.04 2jmdA8 PRO 10 HG2 -0.19 -0.04 0.05 -0.04 2.03 1.81 2jmdA8 PRO 10 HG3 -0.48 0.04 0.10 -0.04 2.03 1.65 2jmdA8 PRO 10 HD2 -0.77 -0.03 0.33 -0.04 3.68 3.17 2jmdA8 PRO 10 HD3 -0.43 0.42 0.43 -0.04 3.65 4.03 2jmdA8 ILE 11 H 0.10 -0.01 -0.32 -0.55 8.25 7.47 2jmdA8 ILE 11 HA 0.07 0.19 0.61 -0.75 4.18 4.29 2jmdA8 ILE 11 HB 0.15 -0.17 0.05 -0.04 1.89 1.88 2jmdA8 ILE 11 HG12 0.10 0.11 0.01 -0.04 1.49 1.67 2jmdA8 ILE 11 HG13 0.39 -0.09 -0.01 -0.04 1.21 1.47 2jmdA8 ILE 11 HG23 0.04 0.04 -0.11 -0.04 0.93 0.86 2jmdA8 ILE 11 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.70 2jmdA8 CYS 12 H 0.04 0.04 -0.10 -0.55 8.50 7.93 2jmdA8 CYS 12 HA 0.02 0.26 0.64 -0.75 4.58 4.74 2jmdA8 CYS 12 HB2 0.02 0.06 -0.01 -0.04 2.97 3.00 2jmdA8 CYS 12 HB3 0.03 -0.00 -0.05 -0.04 2.97 2.90 2jmdA8 LEU 13 H 0.01 0.40 0.07 -0.55 8.37 8.30 2jmdA8 LEU 13 HA -0.01 0.00 0.20 -0.75 4.35 3.79 2jmdA8 LEU 13 HB2 0.00 0.20 -0.04 -0.04 1.64 1.76 2jmdA8 LEU 13 HB3 -0.00 -0.04 0.17 -0.04 1.64 1.73 2jmdA8 LEU 13 HG -0.01 -0.04 -0.06 -0.04 1.64 1.50 2jmdA8 LEU 13 HD13 0.00 -0.01 -0.35 -0.04 0.93 0.53 2jmdA8 LEU 13 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 2jmdA8 MET 14 H 0.01 0.08 0.01 -0.55 8.47 8.03 2jmdA8 MET 14 HA 0.01 0.20 0.56 -0.75 4.52 4.53 2jmdA8 MET 14 HB2 0.01 -0.07 0.14 -0.04 2.15 2.19 2jmdA8 MET 14 HB3 0.01 0.18 -0.15 -0.04 2.03 2.02 2jmdA8 MET 14 HG2 0.02 -0.12 -0.19 -0.04 2.63 2.29 2jmdA8 MET 14 HG3 0.02 0.14 -0.22 -0.04 2.56 2.46 2jmdA8 MET 14 HE3 0.01 0.02 -0.05 -0.04 2.10 2.04 2jmdA8 ALA 15 H 0.01 0.16 0.12 -0.55 8.40 8.14 2jmdA8 ALA 15 HA 0.03 0.21 0.57 -0.75 4.34 4.39 2jmdA8 ALA 15 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 2jmdA8 LEU 16 H 0.05 0.32 0.22 -0.55 8.37 8.42 2jmdA8 LEU 16 HA 0.04 -0.12 0.31 -0.75 4.35 3.83 2jmdA8 LEU 16 HB2 0.06 0.13 0.08 -0.04 1.64 1.87 2jmdA8 LEU 16 HB3 0.06 -0.24 -0.01 -0.04 1.64 1.42 2jmdA8 LEU 16 HG 0.08 0.43 0.03 -0.04 1.64 2.15 2jmdA8 LEU 16 HD13 0.10 0.01 -0.09 -0.04 0.93 0.91 2jmdA8 LEU 16 HD23 0.02 -0.03 -0.51 -0.04 0.89 0.33 2jmdA8 ARG 17 H 0.04 -0.02 0.26 -0.55 8.46 8.18 2jmdA8 ARG 17 HA 0.01 0.25 0.56 -0.75 4.34 4.41 2jmdA8 ARG 17 HB2 0.01 0.10 0.14 -0.04 1.90 2.11 2jmdA8 ARG 17 HB3 0.01 -0.28 0.19 -0.04 1.80 1.68 2jmdA8 ARG 17 HG2 -0.01 -0.00 -0.01 -0.04 1.67 1.61 2jmdA8 ARG 17 HG3 -0.01 0.03 -0.18 -0.04 1.67 1.47 2jmdA8 ARG 17 HD2 -0.00 0.07 0.11 -0.04 3.22 3.35 2jmdA8 ARG 17 HD3 -0.00 0.02 0.03 -0.04 3.22 3.22 2jmdA8 GLU 18 H 0.03 -0.26 0.16 -0.55 8.60 7.99 2jmdA8 GLU 18 HA 0.02 0.37 0.94 -0.75 4.29 4.86 2jmdA8 GLU 18 HB2 0.03 -0.27 0.05 -0.04 2.09 1.85 2jmdA8 GLU 18 HB3 0.02 0.17 0.04 -0.04 1.99 2.18 2jmdA8 GLU 18 HG2 -0.07 0.09 -0.04 -0.04 2.34 2.28 2jmdA8 GLU 18 HG3 -0.04 0.19 -0.14 -0.04 2.34 2.31 2jmdA8 ALA 19 H 0.06 -0.31 -0.05 -0.55 8.40 7.55 2jmdA8 ALA 19 HA 0.08 -0.04 0.32 -0.75 4.34 3.95 2jmdA8 ALA 19 HB3 0.07 0.07 -0.03 -0.04 1.41 1.49 2jmdA8 VAL 20 H 0.11 0.58 0.23 -0.55 8.24 8.61 2jmdA8 VAL 20 HA 0.12 0.32 0.97 -0.75 4.13 4.79 2jmdA8 VAL 20 HB 0.15 0.13 -0.05 -0.04 2.12 2.31 2jmdA8 VAL 20 HG13 0.10 0.02 -0.23 -0.04 0.97 0.81 2jmdA8 VAL 20 HG23 0.14 -0.07 -0.20 -0.04 0.95 0.78 2jmdA8 GLN 21 H 0.12 0.26 0.13 -0.55 8.47 8.43 2jmdA8 GLN 21 HA 0.09 0.17 0.90 -0.75 4.36 4.76 2jmdA8 GLN 21 HB2 -0.14 -0.01 0.05 -0.04 2.15 2.02 2jmdA8 GLN 21 HB3 -0.31 0.01 0.13 -0.04 2.02 1.81 2jmdA8 GLN 21 HG2 -0.10 0.16 -0.14 -0.04 2.40 2.27 2jmdA8 GLN 21 HG3 -0.11 -0.04 -0.06 -0.04 2.39 2.14 2jmdA8 GLN 21 HE21 -0.69 -0.00 -0.04 -0.04 6.97 6.20 2jmdA8 GLN 21 HE22 -2.08 0.01 -0.07 -0.04 7.69 5.52 2jmdA8 THR 22 H 0.19 0.61 0.40 -0.55 8.28 8.93 2jmdA8 THR 22 HA 0.24 0.22 0.71 -0.75 4.39 4.81 2jmdA8 THR 22 HB 0.23 -0.02 0.07 -0.04 4.32 4.56 2jmdA8 THR 22 HG23 0.35 0.03 -0.09 -0.04 1.22 1.47 2jmdA8 PRO 23 HA 0.17 0.17 0.34 -0.51 4.44 4.60 2jmdA8 PRO 23 HB2 0.04 0.07 -0.00 -0.04 2.28 2.35 2jmdA8 PRO 23 HB3 -0.00 0.11 0.12 -0.04 2.02 2.21 2jmdA8 PRO 23 HG2 0.08 0.03 0.09 -0.04 2.03 2.18 2jmdA8 PRO 23 HG3 0.03 -0.10 0.11 -0.04 2.03 2.03 2jmdA8 PRO 23 HD2 0.13 0.00 0.15 -0.04 3.68 3.92 2jmdA8 PRO 23 HD3 0.07 0.31 -0.13 -0.04 3.65 3.86 2jmdA8 CYS 24 H 0.13 -0.01 -0.30 -0.55 8.50 7.77 2jmdA8 CYS 24 HA 0.03 0.27 0.85 -0.75 4.58 4.97 2jmdA8 CYS 24 HB2 0.03 0.03 0.02 -0.04 2.97 3.01 2jmdA8 CYS 24 HB3 0.08 0.05 -0.02 -0.04 2.97 3.04 2jmdA8 GLY 25 H 0.04 0.10 -0.27 -0.55 8.43 7.76 2jmdA8 GLY 25 HA2 -0.07 0.09 0.24 -0.51 4.01 3.76 2jmdA8 GLY 25 HA3 -0.16 0.23 0.77 -0.51 4.01 4.34 2jmdA8 HIS 26 H 0.06 -0.04 0.17 -0.55 8.41 8.05 2jmdA8 HIS 26 HA -0.10 0.28 0.95 -0.75 4.63 5.00 2jmdA8 HIS 26 HB2 0.23 -0.09 -0.01 -0.04 3.26 3.36 2jmdA8 HIS 26 HB3 -0.31 0.07 0.07 -0.04 3.20 2.98 2jmdA8 HIS 26 HD2 -0.06 0.08 -0.01 -0.04 6.97 6.94 2jmdA8 HIS 26 HE1 0.07 -0.04 -0.08 -0.04 7.75 7.66 2jmdA8 ARG 27 H -0.16 0.24 0.18 -0.55 8.46 8.17 2jmdA8 ARG 27 HA 0.04 0.28 1.12 -0.75 4.34 5.04 2jmdA8 ARG 27 HB2 -0.14 0.11 0.08 -0.04 1.90 1.91 2jmdA8 ARG 27 HB3 -0.02 -0.05 -0.09 -0.04 1.80 1.59 2jmdA8 ARG 27 HG2 -0.04 -0.01 -0.14 -0.04 1.67 1.43 2jmdA8 ARG 27 HG3 -0.13 -0.03 -0.23 -0.04 1.67 1.24 2jmdA8 ARG 27 HD2 -0.38 0.20 -0.00 -0.04 3.22 3.00 2jmdA8 ARG 27 HD3 -0.02 -0.06 -0.07 -0.04 3.22 3.04 2jmdA8 PHE 28 H 0.19 0.73 0.29 -0.55 8.34 9.00 2jmdA8 PHE 28 HA 0.02 0.08 0.86 -0.75 4.62 4.84 2jmdA8 PHE 28 HB2 0.04 0.12 0.02 -0.04 3.15 3.29 2jmdA8 PHE 28 HB3 0.02 -0.11 0.20 -0.04 3.06 3.13 2jmdA8 PHE 28 HD2 0.04 -0.01 -0.09 -0.04 7.28 7.17 2jmdA8 PHE 28 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.28 2jmdA8 PHE 28 HZ -0.17 -0.05 -0.01 -0.04 7.32 7.05 2jmdA8 CYS 29 H 0.19 0.15 0.24 -0.55 8.50 8.54 2jmdA8 CYS 29 HA 0.08 0.01 0.95 -0.75 4.58 4.86 2jmdA8 CYS 29 HB2 0.07 0.01 0.15 -0.04 2.97 3.16 2jmdA8 CYS 29 HB3 0.04 0.02 0.24 -0.04 2.97 3.24 2jmdA8 LYS 30 H 0.04 0.13 0.17 -0.55 8.42 8.21 2jmdA8 LYS 30 HA 0.05 0.17 0.23 -0.75 4.32 4.01 2jmdA8 LYS 30 HB2 0.04 0.09 0.01 -0.04 1.87 1.96 2jmdA8 LYS 30 HB3 -0.01 0.02 0.04 -0.04 1.79 1.80 2jmdA8 LYS 30 HG2 0.00 -0.01 0.02 -0.04 1.46 1.43 2jmdA8 LYS 30 HG3 0.04 0.05 0.04 -0.04 1.46 1.55 2jmdA8 LYS 30 HD2 0.04 0.07 -0.04 -0.04 1.69 1.72 2jmdA8 LYS 30 HD3 -0.07 -0.01 -0.05 -0.04 1.68 1.51 2jmdA8 LYS 30 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.93 2jmdA8 LYS 30 HE3 0.09 0.04 -0.00 -0.04 2.99 3.07 2jmdA8 ALA 31 H 0.02 -0.08 -0.41 -0.55 8.40 7.38 2jmdA8 ALA 31 HA -0.01 0.28 0.82 -0.75 4.34 4.67 2jmdA8 ALA 31 HB3 -0.01 0.04 0.00 -0.04 1.41 1.40 2jmdA8 CYS 32 H 0.03 0.08 -0.34 -0.55 8.50 7.73 2jmdA8 CYS 32 HA 0.01 0.34 0.92 -0.75 4.58 5.09 2jmdA8 CYS 32 HB2 0.13 -0.10 0.22 -0.04 2.97 3.19 2jmdA8 CYS 32 HB3 0.09 0.08 0.04 -0.04 2.97 3.14 2jmdA8 ILE 33 H -0.01 0.37 0.11 -0.55 8.25 8.17 2jmdA8 ILE 33 HA -0.33 0.14 0.33 -0.75 4.18 3.57 2jmdA8 ILE 33 HB -0.78 -0.06 0.07 -0.04 1.89 1.08 2jmdA8 ILE 33 HG12 -0.48 0.02 -0.10 -0.04 1.49 0.89 2jmdA8 ILE 33 HG13 -0.28 0.03 -0.19 -0.04 1.21 0.73 2jmdA8 ILE 33 HG23 -0.04 0.08 -0.06 -0.04 0.93 0.87 2jmdA8 ILE 33 HD13 -0.96 0.00 -0.00 -0.04 0.88 -0.12 2jmdA8 ILE 34 H -0.05 0.14 -0.26 -0.55 8.25 7.53 2jmdA8 ILE 34 HA -0.05 0.08 0.28 -0.75 4.18 3.75 2jmdA8 ILE 34 HB -0.01 0.13 0.10 -0.04 1.89 2.07 2jmdA8 ILE 34 HG12 0.01 -0.02 0.01 -0.04 1.49 1.45 2jmdA8 ILE 34 HG13 -0.00 -0.12 0.03 -0.04 1.21 1.09 2jmdA8 ILE 34 HG23 -0.00 0.01 -0.10 -0.04 0.93 0.79 2jmdA8 ILE 34 HD13 0.02 0.07 0.06 -0.04 0.88 0.99 2jmdA8 LYS 35 H -0.04 0.10 -0.56 -0.55 8.42 7.36 2jmdA8 LYS 35 HA -0.04 0.09 0.27 -0.75 4.32 3.89 2jmdA8 LYS 35 HB2 -0.02 -0.03 0.02 -0.04 1.87 1.80 2jmdA8 LYS 35 HB3 -0.03 0.15 -0.03 -0.04 1.79 1.85 2jmdA8 LYS 35 HG2 -0.02 0.01 0.04 -0.04 1.46 1.45 2jmdA8 LYS 35 HG3 -0.03 0.01 0.08 -0.04 1.46 1.48 2jmdA8 LYS 35 HD2 -0.03 -0.02 0.05 -0.04 1.69 1.66 2jmdA8 LYS 35 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 2jmdA8 LYS 35 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 2jmdA8 LYS 35 HE3 -0.01 0.00 0.02 -0.04 2.99 2.95 2jmdA8 SER 36 H -0.09 0.21 -0.82 -0.55 8.46 7.21 2jmdA8 SER 36 HA -0.07 0.20 0.95 -0.75 4.49 4.82 2jmdA8 SER 36 HB2 -0.15 0.06 0.15 -0.04 3.95 3.97 2jmdA8 SER 36 HB3 -0.09 -0.03 0.14 -0.04 3.93 3.91 2jmdA8 ILE 37 H -0.12 0.29 -0.02 -0.55 8.25 7.84 2jmdA8 ILE 37 HA -0.19 0.31 0.75 -0.75 4.18 4.30 2jmdA8 ILE 37 HB -0.25 -0.05 0.06 -0.04 1.89 1.60 2jmdA8 ILE 37 HG12 -0.11 0.20 0.13 -0.04 1.49 1.67 2jmdA8 ILE 37 HG13 -0.11 0.02 -0.14 -0.04 1.21 0.94 2jmdA8 ILE 37 HG23 -0.14 0.04 -0.02 -0.04 0.93 0.78 2jmdA8 ILE 37 HD13 0.04 -0.04 -0.20 -0.04 0.88 0.64 2jmdA8 ARG 38 H -0.13 0.26 -0.06 -0.55 8.46 7.98 2jmdA8 ARG 38 HA -0.22 0.23 0.87 -0.75 4.34 4.47 2jmdA8 ARG 38 HB2 -0.03 0.00 0.12 -0.04 1.90 1.95 2jmdA8 ARG 38 HB3 -0.04 -0.04 0.02 -0.04 1.80 1.69 2jmdA8 ARG 38 HG2 -0.05 0.32 0.06 -0.04 1.67 1.96 2jmdA8 ARG 38 HG3 -0.04 0.02 -0.18 -0.04 1.67 1.43 2jmdA8 ARG 38 HD2 -0.01 -0.03 -0.10 -0.04 3.22 3.04 2jmdA8 ARG 38 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.14 2jmdA8 ASP 39 H -0.11 -0.05 -0.53 -0.55 8.40 7.17 2jmdA8 ASP 39 HA -0.05 0.22 0.86 -0.75 4.63 4.91 2jmdA8 ASP 39 HB2 -0.05 0.04 0.02 -0.04 2.71 2.68 2jmdA8 ASP 39 HB3 -0.04 0.00 -0.03 -0.04 2.70 2.59 2jmdA8 ALA 40 H -0.08 0.23 -0.01 -0.55 8.40 7.99 2jmdA8 ALA 40 HA -0.04 0.13 0.77 -0.75 4.34 4.44 2jmdA8 ALA 40 HB3 -0.05 0.01 0.20 -0.04 1.41 1.52 2jmdA8 GLY 41 H -0.11 0.34 0.28 -0.55 8.43 8.39 2jmdA8 GLY 41 HA2 -0.12 0.12 0.34 -0.51 4.01 3.85 2jmdA8 GLY 41 HA3 -0.05 0.04 0.26 -0.51 4.01 3.76 2jmdA8 HIS 42 H 0.04 0.14 0.09 -0.55 8.41 8.14 2jmdA8 HIS 42 HA -0.03 0.14 0.75 -0.75 4.63 4.73 2jmdA8 HIS 42 HB2 -0.01 -0.06 0.23 -0.04 3.26 3.38 2jmdA8 HIS 42 HB3 -0.01 0.24 0.23 -0.04 3.20 3.61 2jmdA8 HIS 42 HD2 -0.02 -0.03 0.05 -0.04 6.97 6.92 2jmdA8 HIS 42 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 2jmdA8 LYS 43 H -0.03 0.71 0.04 -0.55 8.42 8.58 2jmdA8 LYS 43 HA 0.04 0.06 0.49 -0.75 4.32 4.15 2jmdA8 LYS 43 HB2 0.02 0.02 -0.32 -0.04 1.87 1.55 2jmdA8 LYS 43 HB3 0.03 0.03 -0.25 -0.04 1.79 1.55 2jmdA8 LYS 43 HG2 -0.01 -0.09 -0.31 -0.04 1.46 1.01 2jmdA8 LYS 43 HG3 -0.01 0.01 -0.38 -0.04 1.46 1.04 2jmdA8 LYS 43 HD2 0.01 0.06 -0.13 -0.04 1.69 1.59 2jmdA8 LYS 43 HD3 0.01 -0.01 -0.17 -0.04 1.68 1.47 2jmdA8 LYS 43 HE2 0.00 0.01 -0.10 -0.04 2.99 2.87 2jmdA8 LYS 43 HE3 -0.01 -0.03 -0.16 -0.04 2.99 2.76 2jmdA8 CYS 44 H 0.04 0.39 0.11 -0.55 8.50 8.48 2jmdA8 CYS 44 HA -0.09 0.24 0.76 -0.75 4.58 4.74 2jmdA8 CYS 44 HB2 0.06 -0.01 0.09 -0.04 2.97 3.06 2jmdA8 CYS 44 HB3 0.06 0.03 0.05 -0.04 2.97 3.07 2jmdA8 PRO 45 HA -0.01 0.16 0.34 -0.51 4.44 4.41 2jmdA8 PRO 45 HB2 0.01 0.08 -0.01 -0.04 2.28 2.32 2jmdA8 PRO 45 HB3 -0.01 0.08 0.10 -0.04 2.02 2.14 2jmdA8 PRO 45 HG2 0.08 -0.01 0.01 -0.04 2.03 2.07 2jmdA8 PRO 45 HG3 0.03 0.06 0.05 -0.04 2.03 2.13 2jmdA8 PRO 45 HD2 -0.02 -0.01 0.22 -0.04 3.68 3.83 2jmdA8 PRO 45 HD3 -0.08 0.26 0.21 -0.04 3.65 4.00 2jmdA8 VAL 46 H -0.04 -0.06 -0.47 -0.55 8.24 7.13 2jmdA8 VAL 46 HA -0.03 0.18 0.40 -0.75 4.13 3.92 2jmdA8 VAL 46 HB -0.46 -0.16 0.10 -0.04 2.12 1.56 2jmdA8 VAL 46 HG13 -0.00 0.04 -0.10 -0.04 0.97 0.87 2jmdA8 VAL 46 HG23 -0.18 0.00 -0.00 -0.04 0.95 0.73 2jmdA8 ASP 47 H 0.02 -0.01 0.00 -0.55 8.40 7.86 2jmdA8 ASP 47 HA 0.05 0.31 0.76 -0.75 4.63 4.99 2jmdA8 ASP 47 HB2 0.09 0.06 0.11 -0.04 2.71 2.93 2jmdA8 ASP 47 HB3 0.14 0.04 -0.02 -0.04 2.70 2.81 2jmdA8 ASN 48 H 0.03 0.11 -0.32 -0.55 8.53 7.81 2jmdA8 ASN 48 HA 0.02 0.23 0.20 -0.75 4.76 4.46 2jmdA8 ASN 48 HB2 0.02 0.14 -0.18 -0.04 2.88 2.82 2jmdA8 ASN 48 HB3 0.02 -0.05 0.13 -0.04 2.79 2.85 2jmdA8 ASN 48 HD21 0.02 -0.00 -0.35 -0.04 7.03 6.66 2jmdA8 ASN 48 HD22 0.01 0.04 -0.12 -0.04 7.74 7.62 2jmdA8 GLU 49 H 0.09 -0.11 -0.38 -0.55 8.60 7.64 2jmdA8 GLU 49 HA 0.05 0.19 0.70 -0.75 4.29 4.48 2jmdA8 GLU 49 HB2 0.12 -0.15 -0.01 -0.04 2.09 2.01 2jmdA8 GLU 49 HB3 0.07 0.08 -0.03 -0.04 1.99 2.07 2jmdA8 GLU 49 HG2 0.08 0.04 -0.11 -0.04 2.34 2.31 2jmdA8 GLU 49 HG3 0.07 0.03 -0.01 -0.04 2.34 2.38 2jmdA8 ILE 50 H 0.04 0.14 0.15 -0.55 8.25 8.02 2jmdA8 ILE 50 HA 0.05 0.25 0.64 -0.75 4.18 4.36 2jmdA8 ILE 50 HB 0.02 -0.06 0.16 -0.04 1.89 1.97 2jmdA8 ILE 50 HG12 0.03 -0.02 0.12 -0.04 1.49 1.57 2jmdA8 ILE 50 HG13 0.02 -0.02 0.05 -0.04 1.21 1.22 2jmdA8 ILE 50 HG23 0.03 0.02 -0.10 -0.04 0.93 0.84 2jmdA8 ILE 50 HD13 0.03 0.02 -0.03 -0.04 0.88 0.86 2jmdA8 LEU 51 H 0.07 0.58 -0.08 -0.55 8.37 8.39 2jmdA8 LEU 51 HA 0.06 0.11 0.82 -0.75 4.35 4.59 2jmdA8 LEU 51 HB2 0.06 -0.01 -0.16 -0.04 1.64 1.49 2jmdA8 LEU 51 HB3 0.03 0.00 -0.15 -0.04 1.64 1.48 2jmdA8 LEU 51 HG 0.09 -0.04 -0.05 -0.04 1.64 1.60 2jmdA8 LEU 51 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.76 2jmdA8 LEU 51 HD23 0.02 0.03 -0.42 -0.04 0.89 0.49 2jmdA8 LEU 52 H 0.02 0.19 0.10 -0.55 8.37 8.14 2jmdA8 LEU 52 HA -0.05 0.24 0.91 -0.75 4.35 4.69 2jmdA8 LEU 52 HB2 -0.04 0.01 0.09 -0.04 1.64 1.66 2jmdA8 LEU 52 HB3 -0.08 -0.09 0.06 -0.04 1.64 1.49 2jmdA8 LEU 52 HG -0.07 0.04 -0.02 -0.04 1.64 1.55 2jmdA8 LEU 52 HD13 -0.16 0.04 -0.06 -0.04 0.93 0.71 2jmdA8 LEU 52 HD23 -0.01 -0.02 -0.23 -0.04 0.89 0.59 2jmdA8 GLU 53 H -0.04 0.21 0.16 -0.55 8.60 8.39 2jmdA8 GLU 53 HA 0.04 0.09 0.28 -0.75 4.29 3.96 2jmdA8 GLU 53 HB2 0.02 -0.02 0.12 -0.04 2.09 2.17 2jmdA8 GLU 53 HB3 0.04 0.06 0.01 -0.04 1.99 2.06 2jmdA8 GLU 53 HG2 0.09 -0.01 -0.03 -0.04 2.34 2.35 2jmdA8 GLU 53 HG3 0.24 0.01 0.03 -0.04 2.34 2.58 2jmdA8 ASN 54 H -0.03 0.04 -0.06 -0.55 8.53 7.93 2jmdA8 ASN 54 HA -0.01 0.17 0.57 -0.75 4.76 4.73 2jmdA8 ASN 54 HB2 -0.04 -0.06 0.05 -0.04 2.88 2.78 2jmdA8 ASN 54 HB3 -0.04 0.08 -0.00 -0.04 2.79 2.78 2jmdA8 ASN 54 HD21 -0.03 0.02 0.01 -0.04 7.03 6.99 2jmdA8 ASN 54 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70 2jmdA8 GLN 55 H -0.04 -0.07 -0.52 -0.55 8.47 7.30 2jmdA8 GLN 55 HA -0.13 0.13 0.40 -0.75 4.36 4.01 2jmdA8 GLN 55 HB2 -0.03 -0.05 0.10 -0.04 2.15 2.13 2jmdA8 GLN 55 HB3 -0.07 0.00 0.12 -0.04 2.02 2.03 2jmdA8 GLN 55 HG2 -0.08 0.07 -0.00 -0.04 2.40 2.35 2jmdA8 GLN 55 HG3 -0.06 -0.10 -0.03 -0.04 2.39 2.16 2jmdA8 GLN 55 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.86 2jmdA8 GLN 55 HE22 -0.03 0.03 -0.01 -0.04 7.69 7.65 2jmdA8 LEU 56 H -0.01 0.11 -0.66 -0.55 8.37 7.26 2jmdA8 LEU 56 HA 0.11 0.06 0.62 -0.75 4.35 4.39 2jmdA8 LEU 56 HB2 0.05 0.13 0.02 -0.04 1.64 1.80 2jmdA8 LEU 56 HB3 0.11 -0.00 -0.06 -0.04 1.64 1.64 2jmdA8 LEU 56 HG 0.04 0.07 0.04 -0.04 1.64 1.74 2jmdA8 LEU 56 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.88 2jmdA8 LEU 56 HD23 0.10 -0.04 -0.14 -0.04 0.89 0.77 2jmdA8 PHE 57 H 0.42 0.47 0.25 -0.55 8.34 8.93 2jmdA8 PHE 57 HA 0.03 0.12 0.47 -0.75 4.62 4.49 2jmdA8 PHE 57 HB2 0.05 -0.17 0.21 -0.04 3.15 3.19 2jmdA8 PHE 57 HB3 0.04 0.04 0.06 -0.04 3.06 3.15 2jmdA8 PHE 57 HD2 0.03 0.17 -0.03 -0.04 7.28 7.41 2jmdA8 PHE 57 HE2 0.02 -0.00 -0.18 -0.04 7.38 7.17 2jmdA8 PHE 57 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 2jmdA8 PRO 58 HA 0.06 0.05 0.11 -0.51 4.44 4.15 2jmdA8 PRO 58 HB2 0.05 -0.02 -0.07 -0.04 2.28 2.19 2jmdA8 PRO 58 HB3 0.03 0.05 0.10 -0.04 2.02 2.15 2jmdA8 PRO 58 HG2 0.09 0.00 0.09 -0.04 2.03 2.17 2jmdA8 PRO 58 HG3 0.04 0.02 0.08 -0.04 2.03 2.13 2jmdA8 PRO 58 HD2 0.20 0.04 0.17 -0.04 3.68 4.05 2jmdA8 PRO 58 HD3 -0.00 0.18 0.23 -0.04 3.65 4.02 2jmdA8 ASP 59 H 0.10 0.15 0.09 -0.55 8.40 8.19 2jmdA8 ASP 59 HA 0.12 0.22 1.00 -0.75 4.63 5.21 2jmdA8 ASP 59 HB2 0.11 0.09 -0.03 -0.04 2.71 2.85 2jmdA8 ASP 59 HB3 0.15 -0.06 0.14 -0.04 2.70 2.89 2jmdA8 ASN 60 H 0.11 0.24 0.13 -0.55 8.53 8.47 2jmdA8 ASN 60 HA 0.01 0.16 0.95 -0.75 4.76 5.12 2jmdA8 ASN 60 HB2 0.04 0.01 0.09 -0.04 2.88 2.99 2jmdA8 ASN 60 HB3 -0.01 0.01 0.01 -0.04 2.79 2.76 2jmdA8 ASN 60 HD21 0.05 0.05 -0.06 -0.04 7.03 7.03 2jmdA8 ASN 60 HD22 0.03 0.01 -0.12 -0.04 7.74 7.62 2jmdA8 PHE 61 H -0.27 0.31 0.25 -0.55 8.34 8.09 2jmdA8 PHE 61 HA 0.01 0.15 0.60 -0.75 4.62 4.63 2jmdA8 PHE 61 HB2 0.01 -0.02 0.01 -0.04 3.15 3.12 2jmdA8 PHE 61 HB3 0.02 0.11 -0.23 -0.04 3.06 2.91 2jmdA8 PHE 61 HD2 0.02 0.01 -0.31 -0.04 7.28 6.95 2jmdA8 PHE 61 HE2 0.01 0.00 -0.05 -0.04 7.38 7.31 2jmdA8 PHE 61 HZ 0.01 0.00 -0.03 -0.04 7.32 7.27 2jmdA8 ALA 62 H 0.16 0.25 0.07 -0.55 8.40 8.34 2jmdA8 ALA 62 HA -0.08 0.13 0.93 -0.75 4.34 4.56 2jmdA8 ALA 62 HB3 -0.00 0.03 0.01 -0.04 1.41 1.41 2jmdA8 LYS 63 H 0.05 0.14 -0.01 -0.55 8.42 8.06 2jmdA8 LYS 63 HA 0.07 0.18 0.39 -0.75 4.32 4.21 2jmdA8 LYS 63 HB2 0.09 0.03 0.05 -0.04 1.87 2.00 2jmdA8 LYS 63 HB3 0.15 0.10 -0.23 -0.04 1.79 1.77 2jmdA8 LYS 63 HG2 0.53 -0.05 -0.16 -0.04 1.46 1.75 2jmdA8 LYS 63 HG3 0.21 0.03 -0.02 -0.04 1.46 1.63 2jmdA8 LYS 63 HD2 0.06 0.01 -0.10 -0.04 1.69 1.62 2jmdA8 LYS 63 HD3 0.01 0.00 -0.07 -0.04 1.68 1.58 2jmdA8 LYS 63 HE2 0.05 0.02 -0.02 -0.04 2.99 3.00 2jmdA8 LYS 63 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90