============================================================================= 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 17.198 -13.205 -14.020 -99.200 -91.000 HIS 26 0.900 8.476 -9.369 -14.665 -99.200 -91.000 PHE 28 1.000 8.111 -12.588 -19.552 -99.200 -91.000 HIS 42 0.900 2.118 -2.411 -25.825 -99.200 -91.000 PHE 57 1.000 17.321 -4.105 -22.011 -99.200 -91.000 PHE 61 1.000 21.470 -13.914 -21.287 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmdA9 GLY 1 HA2 -0.01 -0.08 0.14 -0.51 4.01 3.55 2jmdA9 GLY 1 HA3 -0.01 -0.06 0.20 -0.51 4.01 3.63 2jmdA9 PRO 2 HA -0.02 0.03 0.41 -0.51 4.44 4.35 2jmdA9 PRO 2 HB2 -0.03 0.01 -0.11 -0.04 2.28 2.10 2jmdA9 PRO 2 HB3 -0.02 0.00 0.06 -0.04 2.02 2.02 2jmdA9 PRO 2 HG2 -0.03 0.01 -0.04 -0.04 2.03 1.92 2jmdA9 PRO 2 HG3 -0.02 -0.00 0.01 -0.04 2.03 1.97 2jmdA9 PRO 2 HD2 -0.02 0.14 0.10 -0.04 3.68 3.86 2jmdA9 PRO 2 HD3 -0.02 0.07 0.11 -0.04 3.65 3.77 2jmdA9 LEU 3 H -0.03 0.13 0.16 -0.55 8.37 8.09 2jmdA9 LEU 3 HA -0.05 0.22 0.92 -0.75 4.35 4.68 2jmdA9 LEU 3 HB2 -0.02 0.08 0.03 -0.04 1.64 1.69 2jmdA9 LEU 3 HB3 -0.02 -0.05 0.16 -0.04 1.64 1.69 2jmdA9 LEU 3 HG -0.02 0.02 0.05 -0.04 1.64 1.65 2jmdA9 LEU 3 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 2jmdA9 LEU 3 HD23 -0.02 -0.00 -0.18 -0.04 0.89 0.65 2jmdA9 GLY 4 H -0.10 0.38 0.12 -0.55 8.43 8.28 2jmdA9 GLY 4 HA2 -0.08 0.07 0.28 -0.51 4.01 3.76 2jmdA9 GLY 4 HA3 -0.08 -0.01 0.51 -0.51 4.01 3.92 2jmdA9 SER 5 H -0.11 0.12 0.11 -0.55 8.46 8.04 2jmdA9 SER 5 HA -0.27 0.10 0.35 -0.75 4.49 3.92 2jmdA9 SER 5 HB2 -0.11 0.02 0.02 -0.04 3.95 3.84 2jmdA9 SER 5 HB3 -0.10 0.01 0.10 -0.04 3.93 3.91 2jmdA9 LYS 6 H -0.15 -0.01 -0.21 -0.55 8.42 7.49 2jmdA9 LYS 6 HA -0.13 0.04 0.54 -0.75 4.32 4.02 2jmdA9 LYS 6 HB2 -0.07 -0.04 0.01 -0.04 1.87 1.73 2jmdA9 LYS 6 HB3 -0.08 0.04 -0.09 -0.04 1.79 1.62 2jmdA9 LYS 6 HG2 -0.04 0.11 -0.31 -0.04 1.46 1.19 2jmdA9 LYS 6 HG3 -0.03 -0.03 -0.00 -0.04 1.46 1.36 2jmdA9 LYS 6 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 2jmdA9 LYS 6 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.52 2jmdA9 LYS 6 HE2 -0.04 -0.00 -0.14 -0.04 2.99 2.77 2jmdA9 LYS 6 HE3 -0.03 0.04 -0.21 -0.04 2.99 2.74 2jmdA9 TYR 7 H 0.04 0.08 0.16 -0.55 8.29 8.02 2jmdA9 TYR 7 HA -0.08 0.18 0.67 -0.75 4.56 4.57 2jmdA9 TYR 7 HB2 -0.13 -0.06 0.13 -0.04 3.06 2.96 2jmdA9 TYR 7 HB3 -0.12 -0.04 -0.03 -0.04 2.98 2.74 2jmdA9 TYR 7 HD2 -0.08 -0.07 0.04 -0.04 7.15 7.01 2jmdA9 TYR 7 HE2 -0.05 -0.01 -0.02 -0.04 6.85 6.73 2jmdA9 GLU 8 H -0.02 0.31 0.24 -0.55 8.60 8.59 2jmdA9 GLU 8 HA -0.02 0.07 0.68 -0.75 4.29 4.26 2jmdA9 GLU 8 HB2 -0.04 0.06 -0.14 -0.04 2.09 1.93 2jmdA9 GLU 8 HB3 -0.02 0.01 -0.24 -0.04 1.99 1.69 2jmdA9 GLU 8 HG2 -0.02 -0.09 -0.35 -0.04 2.34 1.83 2jmdA9 GLU 8 HG3 -0.03 -0.05 -0.57 -0.04 2.34 1.65 2jmdA9 CYS 9 H -0.03 0.65 0.15 -0.55 8.50 8.72 2jmdA9 CYS 9 HA -0.22 0.42 0.96 -0.75 4.58 4.99 2jmdA9 CYS 9 HB2 0.03 -0.07 0.11 -0.04 2.97 3.00 2jmdA9 CYS 9 HB3 0.04 0.06 0.25 -0.04 2.97 3.27 2jmdA9 PRO 10 HA -0.00 0.19 0.21 -0.51 4.44 4.33 2jmdA9 PRO 10 HB2 0.09 -0.04 -0.02 -0.04 2.28 2.27 2jmdA9 PRO 10 HB3 -0.01 0.12 0.09 -0.04 2.02 2.18 2jmdA9 PRO 10 HG2 -0.25 -0.05 0.12 -0.04 2.03 1.82 2jmdA9 PRO 10 HG3 -0.11 0.15 0.13 -0.04 2.03 2.17 2jmdA9 PRO 10 HD2 -0.82 -0.07 0.27 -0.04 3.68 3.02 2jmdA9 PRO 10 HD3 -0.41 0.62 0.61 -0.04 3.65 4.43 2jmdA9 ILE 11 H 0.25 -0.04 -0.41 -0.55 8.25 7.50 2jmdA9 ILE 11 HA 0.08 0.19 0.54 -0.75 4.18 4.22 2jmdA9 ILE 11 HB 0.17 -0.19 0.05 -0.04 1.89 1.88 2jmdA9 ILE 11 HG12 0.03 0.12 -0.01 -0.04 1.49 1.59 2jmdA9 ILE 11 HG13 0.29 -0.08 -0.01 -0.04 1.21 1.37 2jmdA9 ILE 11 HG23 0.03 0.03 -0.12 -0.04 0.93 0.83 2jmdA9 ILE 11 HD13 -0.20 -0.01 -0.16 -0.04 0.88 0.47 2jmdA9 CYS 12 H 0.07 0.10 -0.05 -0.55 8.50 8.08 2jmdA9 CYS 12 HA 0.03 0.29 0.84 -0.75 4.58 4.98 2jmdA9 CYS 12 HB2 0.02 0.06 0.08 -0.04 2.97 3.10 2jmdA9 CYS 12 HB3 0.03 -0.01 -0.03 -0.04 2.97 2.92 2jmdA9 LEU 13 H 0.03 0.33 0.05 -0.55 8.37 8.23 2jmdA9 LEU 13 HA -0.00 0.00 0.14 -0.75 4.35 3.74 2jmdA9 LEU 13 HB2 0.01 0.08 -0.10 -0.04 1.64 1.58 2jmdA9 LEU 13 HB3 -0.00 0.26 0.17 -0.04 1.64 2.03 2jmdA9 LEU 13 HG 0.01 0.01 -0.26 -0.04 1.64 1.36 2jmdA9 LEU 13 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.84 2jmdA9 LEU 13 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 2jmdA9 MET 14 H 0.01 -0.03 -0.16 -0.55 8.47 7.73 2jmdA9 MET 14 HA -0.00 0.27 0.86 -0.75 4.52 4.89 2jmdA9 MET 14 HB2 0.01 -0.13 -0.03 -0.04 2.15 1.96 2jmdA9 MET 14 HB3 0.00 -0.03 0.11 -0.04 2.03 2.07 2jmdA9 MET 14 HG2 0.00 0.08 -0.06 -0.04 2.63 2.61 2jmdA9 MET 14 HG3 0.01 0.23 -0.27 -0.04 2.56 2.49 2jmdA9 MET 14 HE3 0.01 -0.03 -0.01 -0.04 2.10 2.04 2jmdA9 ALA 15 H -0.01 0.15 0.11 -0.55 8.40 8.11 2jmdA9 ALA 15 HA -0.02 0.18 0.58 -0.75 4.34 4.32 2jmdA9 ALA 15 HB3 -0.02 0.03 0.06 -0.04 1.41 1.43 2jmdA9 LEU 16 H -0.06 0.24 0.09 -0.55 8.37 8.10 2jmdA9 LEU 16 HA -0.02 -0.10 0.19 -0.75 4.35 3.67 2jmdA9 LEU 16 HB2 -0.15 0.13 0.03 -0.04 1.64 1.61 2jmdA9 LEU 16 HB3 -0.08 -0.21 -0.08 -0.04 1.64 1.23 2jmdA9 LEU 16 HG -0.07 0.17 -0.14 -0.04 1.64 1.55 2jmdA9 LEU 16 HD13 -0.21 0.01 -0.14 -0.04 0.93 0.54 2jmdA9 LEU 16 HD23 -0.05 0.01 -0.48 -0.04 0.89 0.32 2jmdA9 ARG 17 H 0.01 -0.00 0.23 -0.55 8.46 8.14 2jmdA9 ARG 17 HA 0.00 0.23 0.48 -0.75 4.34 4.30 2jmdA9 ARG 17 HB2 0.02 0.10 0.16 -0.04 1.90 2.13 2jmdA9 ARG 17 HB3 0.03 -0.32 0.22 -0.04 1.80 1.69 2jmdA9 ARG 17 HG2 0.02 -0.03 0.01 -0.04 1.67 1.64 2jmdA9 ARG 17 HG3 0.02 0.04 -0.14 -0.04 1.67 1.56 2jmdA9 ARG 17 HD2 0.01 0.03 0.02 -0.04 3.22 3.25 2jmdA9 ARG 17 HD3 0.01 0.07 0.09 -0.04 3.22 3.35 2jmdA9 GLU 18 H 0.03 -0.25 0.12 -0.55 8.60 7.95 2jmdA9 GLU 18 HA 0.05 0.36 0.86 -0.75 4.29 4.81 2jmdA9 GLU 18 HB2 0.05 -0.24 0.10 -0.04 2.09 1.96 2jmdA9 GLU 18 HB3 0.06 0.12 0.07 -0.04 1.99 2.19 2jmdA9 GLU 18 HG2 0.03 -0.15 -0.26 -0.04 2.34 1.92 2jmdA9 GLU 18 HG3 0.04 -0.01 0.01 -0.04 2.34 2.33 2jmdA9 ALA 19 H 0.01 -0.31 0.01 -0.55 8.40 7.56 2jmdA9 ALA 19 HA -0.03 0.01 0.30 -0.75 4.34 3.86 2jmdA9 ALA 19 HB3 -0.19 0.06 -0.03 -0.04 1.41 1.20 2jmdA9 VAL 20 H 0.10 0.59 0.20 -0.55 8.24 8.58 2jmdA9 VAL 20 HA 0.15 0.38 0.96 -0.75 4.13 4.87 2jmdA9 VAL 20 HB 0.13 0.15 -0.09 -0.04 2.12 2.28 2jmdA9 VAL 20 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.89 2jmdA9 VAL 20 HG23 0.14 -0.06 -0.15 -0.04 0.95 0.85 2jmdA9 GLN 21 H 0.18 0.35 0.15 -0.55 8.47 8.60 2jmdA9 GLN 21 HA 0.08 0.14 0.90 -0.75 4.36 4.74 2jmdA9 GLN 21 HB2 -0.06 -0.02 0.07 -0.04 2.15 2.09 2jmdA9 GLN 21 HB3 -0.05 -0.00 0.15 -0.04 2.02 2.08 2jmdA9 GLN 21 HG2 0.02 0.19 -0.12 -0.04 2.40 2.44 2jmdA9 GLN 21 HG3 -0.09 -0.03 -0.01 -0.04 2.39 2.23 2jmdA9 GLN 21 HE21 -0.67 0.03 -0.10 -0.04 6.97 6.19 2jmdA9 GLN 21 HE22 -0.64 -0.01 -0.03 -0.04 7.69 6.97 2jmdA9 THR 22 H 0.20 0.81 0.46 -0.55 8.28 9.20 2jmdA9 THR 22 HA 0.19 0.21 0.77 -0.75 4.39 4.80 2jmdA9 THR 22 HB 0.18 0.01 0.07 -0.04 4.32 4.55 2jmdA9 THR 22 HG23 0.36 0.03 -0.08 -0.04 1.22 1.49 2jmdA9 PRO 23 HA 0.24 0.15 0.42 -0.51 4.44 4.73 2jmdA9 PRO 23 HB2 0.06 0.04 0.01 -0.04 2.28 2.34 2jmdA9 PRO 23 HB3 0.04 0.13 0.14 -0.04 2.02 2.29 2jmdA9 PRO 23 HG2 0.05 0.03 0.09 -0.04 2.03 2.15 2jmdA9 PRO 23 HG3 0.00 -0.01 0.08 -0.04 2.03 2.06 2jmdA9 PRO 23 HD2 0.08 -0.02 0.16 -0.04 3.68 3.87 2jmdA9 PRO 23 HD3 0.05 0.41 -0.11 -0.04 3.65 3.96 2jmdA9 CYS 24 H 0.12 -0.00 -0.36 -0.55 8.50 7.71 2jmdA9 CYS 24 HA 0.06 0.19 0.46 -0.75 4.58 4.53 2jmdA9 CYS 24 HB2 0.11 0.04 0.01 -0.04 2.97 3.09 2jmdA9 CYS 24 HB3 0.10 0.06 -0.06 -0.04 2.97 3.02 2jmdA9 GLY 25 H 0.08 0.12 -0.36 -0.55 8.43 7.73 2jmdA9 GLY 25 HA2 -0.03 0.08 0.23 -0.51 4.01 3.77 2jmdA9 GLY 25 HA3 -0.12 0.22 0.83 -0.51 4.01 4.42 2jmdA9 HIS 26 H 0.12 0.04 0.21 -0.55 8.41 8.23 2jmdA9 HIS 26 HA -0.02 0.28 0.76 -0.75 4.63 4.90 2jmdA9 HIS 26 HB2 0.25 -0.12 -0.00 -0.04 3.26 3.35 2jmdA9 HIS 26 HB3 -0.40 0.04 0.12 -0.04 3.20 2.91 2jmdA9 HIS 26 HD2 -0.05 0.07 0.08 -0.04 6.97 7.02 2jmdA9 HIS 26 HE1 0.07 -0.01 -0.11 -0.04 7.75 7.65 2jmdA9 ARG 27 H -0.17 0.32 0.22 -0.55 8.46 8.28 2jmdA9 ARG 27 HA 0.02 0.33 1.02 -0.75 4.34 4.96 2jmdA9 ARG 27 HB2 -0.11 0.02 0.00 -0.04 1.90 1.78 2jmdA9 ARG 27 HB3 -0.13 -0.06 -0.11 -0.04 1.80 1.46 2jmdA9 ARG 27 HG2 -0.12 0.02 -0.12 -0.04 1.67 1.40 2jmdA9 ARG 27 HG3 -0.18 -0.04 -0.44 -0.04 1.67 0.97 2jmdA9 ARG 27 HD2 -1.15 0.01 -0.08 -0.04 3.22 1.96 2jmdA9 ARG 27 HD3 -0.39 -0.01 -0.11 -0.04 3.22 2.67 2jmdA9 PHE 28 H 0.15 0.62 0.28 -0.55 8.34 8.84 2jmdA9 PHE 28 HA 0.02 0.15 0.94 -0.75 4.62 4.98 2jmdA9 PHE 28 HB2 0.03 0.11 0.06 -0.04 3.15 3.31 2jmdA9 PHE 28 HB3 0.01 -0.17 0.24 -0.04 3.06 3.09 2jmdA9 PHE 28 HD2 0.03 -0.02 -0.06 -0.04 7.28 7.18 2jmdA9 PHE 28 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.29 2jmdA9 PHE 28 HZ -0.22 -0.02 -0.01 -0.04 7.32 7.03 2jmdA9 CYS 29 H 0.20 0.17 0.26 -0.55 8.50 8.57 2jmdA9 CYS 29 HA 0.07 -0.09 0.89 -0.75 4.58 4.69 2jmdA9 CYS 29 HB2 0.07 -0.02 0.15 -0.04 2.97 3.13 2jmdA9 CYS 29 HB3 0.05 0.07 0.24 -0.04 2.97 3.28 2jmdA9 LYS 30 H 0.05 0.19 0.19 -0.55 8.42 8.29 2jmdA9 LYS 30 HA 0.05 0.15 0.20 -0.75 4.32 3.97 2jmdA9 LYS 30 HB2 0.05 0.01 0.09 -0.04 1.87 1.98 2jmdA9 LYS 30 HB3 0.03 0.04 0.05 -0.04 1.79 1.87 2jmdA9 LYS 30 HG2 0.03 0.08 0.01 -0.04 1.46 1.54 2jmdA9 LYS 30 HG3 0.03 0.02 0.04 -0.04 1.46 1.50 2jmdA9 LYS 30 HD2 0.04 -0.02 0.05 -0.04 1.69 1.71 2jmdA9 LYS 30 HD3 0.05 -0.02 0.01 -0.04 1.68 1.68 2jmdA9 LYS 30 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 2jmdA9 LYS 30 HE3 0.03 0.03 0.01 -0.04 2.99 3.03 2jmdA9 ALA 31 H 0.03 -0.06 -0.38 -0.55 8.40 7.44 2jmdA9 ALA 31 HA 0.01 0.28 0.89 -0.75 4.34 4.77 2jmdA9 ALA 31 HB3 0.01 0.04 -0.00 -0.04 1.41 1.42 2jmdA9 CYS 32 H 0.03 0.06 -0.27 -0.55 8.50 7.77 2jmdA9 CYS 32 HA -0.00 0.32 0.75 -0.75 4.58 4.89 2jmdA9 CYS 32 HB2 0.11 -0.15 0.25 -0.04 2.97 3.14 2jmdA9 CYS 32 HB3 0.06 0.09 0.05 -0.04 2.97 3.13 2jmdA9 ILE 33 H -0.04 0.24 0.09 -0.55 8.25 7.99 2jmdA9 ILE 33 HA -0.39 0.15 0.31 -0.75 4.18 3.49 2jmdA9 ILE 33 HB -0.96 -0.06 0.07 -0.04 1.89 0.90 2jmdA9 ILE 33 HG12 -0.40 0.02 -0.09 -0.04 1.49 0.97 2jmdA9 ILE 33 HG13 -0.28 0.03 -0.18 -0.04 1.21 0.74 2jmdA9 ILE 33 HG23 -0.01 0.07 -0.09 -0.04 0.93 0.86 2jmdA9 ILE 33 HD13 -0.92 0.00 -0.01 -0.04 0.88 -0.08 2jmdA9 ILE 34 H -0.05 0.10 -0.32 -0.55 8.25 7.44 2jmdA9 ILE 34 HA -0.04 0.09 0.30 -0.75 4.18 3.77 2jmdA9 ILE 34 HB -0.01 0.13 0.05 -0.04 1.89 2.02 2jmdA9 ILE 34 HG12 -0.00 0.01 -0.02 -0.04 1.49 1.44 2jmdA9 ILE 34 HG13 -0.00 -0.13 -0.03 -0.04 1.21 1.00 2jmdA9 ILE 34 HG23 -0.00 0.02 -0.10 -0.04 0.93 0.80 2jmdA9 ILE 34 HD13 0.02 0.09 0.05 -0.04 0.88 1.00 2jmdA9 LYS 35 H -0.03 0.14 -0.54 -0.55 8.42 7.43 2jmdA9 LYS 35 HA -0.01 0.09 0.30 -0.75 4.32 3.95 2jmdA9 LYS 35 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.85 2jmdA9 LYS 35 HB3 -0.02 0.21 0.07 -0.04 1.79 2.01 2jmdA9 LYS 35 HG2 -0.01 0.01 0.05 -0.04 1.46 1.47 2jmdA9 LYS 35 HG3 -0.01 -0.00 0.07 -0.04 1.46 1.47 2jmdA9 LYS 35 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.68 2jmdA9 LYS 35 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 2jmdA9 LYS 35 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.96 2jmdA9 LYS 35 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.97 2jmdA9 SER 36 H -0.07 0.19 -0.80 -0.55 8.46 7.23 2jmdA9 SER 36 HA -0.04 0.16 1.03 -0.75 4.49 4.88 2jmdA9 SER 36 HB2 -0.16 0.03 0.14 -0.04 3.95 3.92 2jmdA9 SER 36 HB3 -0.09 -0.01 0.16 -0.04 3.93 3.95 2jmdA9 ILE 37 H -0.06 0.31 0.01 -0.55 8.25 7.97 2jmdA9 ILE 37 HA -0.01 0.73 0.80 -0.75 4.18 4.95 2jmdA9 ILE 37 HB -0.10 -0.01 0.03 -0.04 1.89 1.77 2jmdA9 ILE 37 HG12 -0.08 0.19 0.04 -0.04 1.49 1.61 2jmdA9 ILE 37 HG13 -0.00 0.03 -0.18 -0.04 1.21 1.02 2jmdA9 ILE 37 HG23 -0.14 0.02 -0.17 -0.04 0.93 0.60 2jmdA9 ILE 37 HD13 -0.10 -0.03 -0.25 -0.04 0.88 0.46 2jmdA9 ARG 38 H 0.00 0.29 -0.04 -0.55 8.46 8.16 2jmdA9 ARG 38 HA 0.06 0.20 0.81 -0.75 4.34 4.65 2jmdA9 ARG 38 HB2 0.02 -0.02 0.12 -0.04 1.90 1.97 2jmdA9 ARG 38 HB3 0.03 -0.05 0.04 -0.04 1.80 1.77 2jmdA9 ARG 38 HG2 -0.00 0.27 0.05 -0.04 1.67 1.94 2jmdA9 ARG 38 HG3 0.00 0.01 -0.28 -0.04 1.67 1.36 2jmdA9 ARG 38 HD2 0.00 -0.05 -0.08 -0.04 3.22 3.05 2jmdA9 ARG 38 HD3 -0.00 -0.04 -0.13 -0.04 3.22 3.00 2jmdA9 ASP 39 H 0.01 -0.04 -0.69 -0.55 8.40 7.13 2jmdA9 ASP 39 HA -0.00 0.20 0.82 -0.75 4.63 4.89 2jmdA9 ASP 39 HB2 -0.00 -0.04 -0.21 -0.04 2.71 2.41 2jmdA9 ASP 39 HB3 -0.01 0.25 0.05 -0.04 2.70 2.95 2jmdA9 ALA 40 H -0.01 0.08 -0.03 -0.55 8.40 7.90 2jmdA9 ALA 40 HA -0.00 0.09 0.54 -0.75 4.34 4.21 2jmdA9 ALA 40 HB3 -0.02 0.02 0.23 -0.04 1.41 1.60 2jmdA9 GLY 41 H -0.01 0.74 0.35 -0.55 8.43 8.97 2jmdA9 GLY 41 HA2 0.03 0.14 0.62 -0.51 4.01 4.29 2jmdA9 GLY 41 HA3 0.01 0.01 0.28 -0.51 4.01 3.80 2jmdA9 HIS 42 H 0.11 0.16 0.07 -0.55 8.41 8.20 2jmdA9 HIS 42 HA -0.03 0.23 0.46 -0.75 4.63 4.54 2jmdA9 HIS 42 HB2 -0.01 0.02 0.12 -0.04 3.26 3.35 2jmdA9 HIS 42 HB3 -0.01 -0.05 0.16 -0.04 3.20 3.26 2jmdA9 HIS 42 HD2 -0.02 0.33 0.08 -0.04 6.97 7.31 2jmdA9 HIS 42 HE1 -0.01 -0.13 0.07 -0.04 7.75 7.64 2jmdA9 LYS 43 H -0.02 0.49 -0.81 -0.55 8.42 7.52 2jmdA9 LYS 43 HA -0.07 -0.01 0.82 -0.75 4.32 4.30 2jmdA9 LYS 43 HB2 -0.00 0.03 -0.64 -0.04 1.87 1.21 2jmdA9 LYS 43 HB3 0.01 -0.02 -0.43 -0.04 1.79 1.31 2jmdA9 LYS 43 HG2 0.01 -0.12 -0.26 -0.04 1.46 1.05 2jmdA9 LYS 43 HG3 -0.01 0.05 -0.49 -0.04 1.46 0.97 2jmdA9 LYS 43 HD2 0.01 0.00 -0.14 -0.04 1.69 1.52 2jmdA9 LYS 43 HD3 0.01 0.13 -0.18 -0.04 1.68 1.60 2jmdA9 LYS 43 HE2 0.02 -0.02 -0.19 -0.04 2.99 2.77 2jmdA9 LYS 43 HE3 0.02 -0.06 -0.13 -0.04 2.99 2.78 2jmdA9 CYS 44 H -0.02 0.66 0.16 -0.55 8.50 8.75 2jmdA9 CYS 44 HA -0.13 0.15 0.50 -0.75 4.58 4.35 2jmdA9 CYS 44 HB2 -0.01 -0.05 0.05 -0.04 2.97 2.92 2jmdA9 CYS 44 HB3 0.05 0.05 0.07 -0.04 2.97 3.10 2jmdA9 PRO 45 HA -0.02 0.14 0.31 -0.51 4.44 4.36 2jmdA9 PRO 45 HB2 -0.01 0.09 -0.02 -0.04 2.28 2.29 2jmdA9 PRO 45 HB3 -0.04 0.07 0.11 -0.04 2.02 2.13 2jmdA9 PRO 45 HG2 -0.01 -0.02 0.01 -0.04 2.03 1.97 2jmdA9 PRO 45 HG3 -0.09 0.05 0.06 -0.04 2.03 2.01 2jmdA9 PRO 45 HD2 -0.21 -0.04 0.22 -0.04 3.68 3.61 2jmdA9 PRO 45 HD3 -0.15 0.30 0.23 -0.04 3.65 3.99 2jmdA9 VAL 46 H -0.03 -0.06 -0.53 -0.55 8.24 7.07 2jmdA9 VAL 46 HA -0.01 0.15 0.33 -0.75 4.13 3.85 2jmdA9 VAL 46 HB -0.32 -0.20 0.09 -0.04 2.12 1.65 2jmdA9 VAL 46 HG13 -0.05 0.04 -0.10 -0.04 0.97 0.82 2jmdA9 VAL 46 HG23 -0.03 0.00 0.00 -0.04 0.95 0.88 2jmdA9 ASP 47 H -0.01 -0.02 -0.05 -0.55 8.40 7.78 2jmdA9 ASP 47 HA 0.04 0.33 0.90 -0.75 4.63 5.15 2jmdA9 ASP 47 HB2 0.08 0.04 0.12 -0.04 2.71 2.92 2jmdA9 ASP 47 HB3 0.10 0.04 -0.08 -0.04 2.70 2.72 2jmdA9 ASN 48 H 0.02 0.22 -0.26 -0.55 8.53 7.96 2jmdA9 ASN 48 HA 0.01 0.18 0.13 -0.75 4.76 4.33 2jmdA9 ASN 48 HB2 0.02 0.17 -0.25 -0.04 2.88 2.77 2jmdA9 ASN 48 HB3 0.02 -0.06 0.10 -0.04 2.79 2.81 2jmdA9 ASN 48 HD21 0.02 -0.01 -0.36 -0.04 7.03 6.64 2jmdA9 ASN 48 HD22 0.01 0.05 -0.14 -0.04 7.74 7.62 2jmdA9 GLU 49 H 0.06 -0.05 -0.17 -0.55 8.60 7.89 2jmdA9 GLU 49 HA 0.04 0.21 0.72 -0.75 4.29 4.51 2jmdA9 GLU 49 HB2 0.12 -0.15 0.01 -0.04 2.09 2.03 2jmdA9 GLU 49 HB3 0.07 0.07 -0.02 -0.04 1.99 2.06 2jmdA9 GLU 49 HG2 0.06 0.06 -0.04 -0.04 2.34 2.38 2jmdA9 GLU 49 HG3 0.09 0.05 -0.24 -0.04 2.34 2.20 2jmdA9 ILE 50 H 0.02 0.16 0.15 -0.55 8.25 8.04 2jmdA9 ILE 50 HA -0.02 0.12 0.49 -0.75 4.18 4.01 2jmdA9 ILE 50 HB 0.01 -0.04 0.15 -0.04 1.89 1.97 2jmdA9 ILE 50 HG12 0.02 -0.00 0.09 -0.04 1.49 1.56 2jmdA9 ILE 50 HG13 0.03 -0.00 0.03 -0.04 1.21 1.23 2jmdA9 ILE 50 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 2jmdA9 ILE 50 HD13 0.04 0.01 -0.09 -0.04 0.88 0.80 2jmdA9 LEU 51 H -0.17 0.61 0.42 -0.55 8.37 8.68 2jmdA9 LEU 51 HA -0.07 0.12 1.01 -0.75 4.35 4.65 2jmdA9 LEU 51 HB2 -0.18 0.04 -0.10 -0.04 1.64 1.36 2jmdA9 LEU 51 HB3 -0.10 -0.00 -0.15 -0.04 1.64 1.34 2jmdA9 LEU 51 HG -0.02 0.07 -0.12 -0.04 1.64 1.52 2jmdA9 LEU 51 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.72 2jmdA9 LEU 51 HD23 0.07 0.04 -0.12 -0.04 0.89 0.84 2jmdA9 LEU 52 H -0.08 0.20 0.12 -0.55 8.37 8.07 2jmdA9 LEU 52 HA -0.10 0.24 0.91 -0.75 4.35 4.65 2jmdA9 LEU 52 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.66 2jmdA9 LEU 52 HB3 0.02 -0.04 0.05 -0.04 1.64 1.64 2jmdA9 LEU 52 HG -0.01 0.03 -0.13 -0.04 1.64 1.50 2jmdA9 LEU 52 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 2jmdA9 LEU 52 HD23 0.13 0.04 -0.10 -0.04 0.89 0.92 2jmdA9 GLU 53 H 0.06 0.26 0.12 -0.55 8.60 8.48 2jmdA9 GLU 53 HA -0.02 0.08 0.28 -0.75 4.29 3.88 2jmdA9 GLU 53 HB2 0.04 -0.00 0.10 -0.04 2.09 2.18 2jmdA9 GLU 53 HB3 0.01 0.05 0.02 -0.04 1.99 2.02 2jmdA9 GLU 53 HG2 0.04 0.04 -0.01 -0.04 2.34 2.36 2jmdA9 GLU 53 HG3 0.02 -0.02 -0.06 -0.04 2.34 2.24 2jmdA9 ASN 54 H 0.00 0.06 -0.14 -0.55 8.53 7.90 2jmdA9 ASN 54 HA -0.03 0.18 0.50 -0.75 4.76 4.65 2jmdA9 ASN 54 HB2 -0.03 0.06 0.10 -0.04 2.88 2.97 2jmdA9 ASN 54 HB3 -0.01 -0.02 0.07 -0.04 2.79 2.79 2jmdA9 ASN 54 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.97 2jmdA9 ASN 54 HD22 -0.01 0.00 -0.05 -0.04 7.74 7.64 2jmdA9 GLN 55 H -0.05 0.09 -0.61 -0.55 8.47 7.35 2jmdA9 GLN 55 HA -0.16 0.17 0.70 -0.75 4.36 4.31 2jmdA9 GLN 55 HB2 -0.05 0.04 0.13 -0.04 2.15 2.23 2jmdA9 GLN 55 HB3 -0.07 -0.02 0.14 -0.04 2.02 2.04 2jmdA9 GLN 55 HG2 -0.04 -0.11 -0.08 -0.04 2.40 2.13 2jmdA9 GLN 55 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.34 2jmdA9 GLN 55 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.91 2jmdA9 GLN 55 HE22 -0.04 0.02 0.01 -0.04 7.69 7.63 2jmdA9 LEU 56 H -0.06 0.20 -0.39 -0.55 8.37 7.57 2jmdA9 LEU 56 HA 0.05 0.07 0.63 -0.75 4.35 4.34 2jmdA9 LEU 56 HB2 0.00 0.16 0.07 -0.04 1.64 1.82 2jmdA9 LEU 56 HB3 0.06 -0.04 -0.15 -0.04 1.64 1.48 2jmdA9 LEU 56 HG -0.01 0.06 0.02 -0.04 1.64 1.67 2jmdA9 LEU 56 HD13 0.00 -0.03 -0.10 -0.04 0.93 0.76 2jmdA9 LEU 56 HD23 0.05 -0.03 -0.13 -0.04 0.89 0.74 2jmdA9 PHE 57 H 0.31 0.67 0.29 -0.55 8.34 9.05 2jmdA9 PHE 57 HA 0.01 0.18 0.76 -0.75 4.62 4.82 2jmdA9 PHE 57 HB2 0.03 -0.21 0.27 -0.04 3.15 3.21 2jmdA9 PHE 57 HB3 0.01 0.06 0.08 -0.04 3.06 3.17 2jmdA9 PHE 57 HD2 0.01 0.10 -0.02 -0.04 7.28 7.33 2jmdA9 PHE 57 HE2 0.00 -0.03 -0.07 -0.04 7.38 7.24 2jmdA9 PHE 57 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.24 2jmdA9 PRO 58 HA 0.07 -0.03 0.35 -0.51 4.44 4.32 2jmdA9 PRO 58 HB2 0.04 0.07 -0.05 -0.04 2.28 2.30 2jmdA9 PRO 58 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 2jmdA9 PRO 58 HG2 0.05 0.03 0.00 -0.04 2.03 2.07 2jmdA9 PRO 58 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 2jmdA9 PRO 58 HD2 0.09 0.05 0.24 -0.04 3.68 4.01 2jmdA9 PRO 58 HD3 -0.01 0.33 0.23 -0.04 3.65 4.17 2jmdA9 ASP 59 H 0.07 0.02 0.10 -0.55 8.40 8.04 2jmdA9 ASP 59 HA 0.13 0.24 0.39 -0.75 4.63 4.65 2jmdA9 ASP 59 HB2 0.08 0.12 0.11 -0.04 2.71 2.97 2jmdA9 ASP 59 HB3 0.08 -0.16 0.07 -0.04 2.70 2.64 2jmdA9 ASN 60 H 0.14 0.23 0.38 -0.55 8.53 8.73 2jmdA9 ASN 60 HA -0.03 0.14 0.70 -0.75 4.76 4.81 2jmdA9 ASN 60 HB2 -0.04 0.13 0.09 -0.04 2.88 3.01 2jmdA9 ASN 60 HB3 -0.26 -0.04 0.13 -0.04 2.79 2.58 2jmdA9 ASN 60 HD21 -0.05 0.05 0.03 -0.04 7.03 7.02 2jmdA9 ASN 60 HD22 -0.10 -0.05 0.04 -0.04 7.74 7.60 2jmdA9 PHE 61 H 0.25 0.11 0.08 -0.55 8.34 8.23 2jmdA9 PHE 61 HA -0.01 0.07 0.45 -0.75 4.62 4.38 2jmdA9 PHE 61 HB2 -0.01 0.04 0.04 -0.04 3.15 3.18 2jmdA9 PHE 61 HB3 -0.01 0.06 -0.08 -0.04 3.06 2.98 2jmdA9 PHE 61 HD2 -0.03 0.06 0.07 -0.04 7.28 7.35 2jmdA9 PHE 61 HE2 -0.08 0.00 -0.01 -0.04 7.38 7.24 2jmdA9 PHE 61 HZ -0.14 0.00 -0.02 -0.04 7.32 7.12 2jmdA9 ALA 62 H 0.08 0.14 0.21 -0.55 8.40 8.28 2jmdA9 ALA 62 HA 0.05 0.12 0.79 -0.75 4.34 4.55 2jmdA9 ALA 62 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 2jmdA9 LYS 63 H 0.04 0.11 0.07 -0.55 8.42 8.09 2jmdA9 LYS 63 HA 0.04 0.23 0.69 -0.75 4.32 4.53 2jmdA9 LYS 63 HB2 0.03 -0.00 0.04 -0.04 1.87 1.89 2jmdA9 LYS 63 HB3 0.04 0.07 -0.20 -0.04 1.79 1.66 2jmdA9 LYS 63 HG2 0.04 0.04 0.00 -0.04 1.46 1.51 2jmdA9 LYS 63 HG3 0.03 -0.03 0.06 -0.04 1.46 1.48 2jmdA9 LYS 63 HD2 0.02 -0.05 0.02 -0.04 1.69 1.64 2jmdA9 LYS 63 HD3 0.03 0.09 -0.02 -0.04 1.68 1.74 2jmdA9 LYS 63 HE2 0.04 0.02 0.06 -0.04 2.99 3.06 2jmdA9 LYS 63 HE3 0.02 -0.06 0.04 -0.04 2.99 2.95