============================================================================= 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 19.785 -16.891 -15.751 -99.200 -91.000 HIS 26 0.900 8.538 -8.429 -14.809 -99.200 -91.000 PHE 28 1.000 8.115 -12.315 -19.312 -99.200 -91.000 HIS 42 0.900 2.154 -3.230 -26.458 -99.200 -91.000 PHE 57 1.000 17.044 -4.117 -20.886 -99.200 -91.000 PHE 61 1.000 20.085 -19.045 -29.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmdA14 GLY 1 HA2 0.00 -0.09 0.08 -0.51 4.01 3.49 2jmdA14 GLY 1 HA3 -0.00 -0.01 0.08 -0.51 4.01 3.57 2jmdA14 PRO 2 HA 0.00 -0.01 0.38 -0.51 4.44 4.30 2jmdA14 PRO 2 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 2jmdA14 PRO 2 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 2jmdA14 PRO 2 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 2jmdA14 PRO 2 HG3 0.00 -0.01 0.06 -0.04 2.03 2.05 2jmdA14 PRO 2 HD2 -0.00 0.11 0.12 -0.04 3.68 3.87 2jmdA14 PRO 2 HD3 0.00 0.07 0.10 -0.04 3.65 3.78 2jmdA14 LEU 3 H 0.00 0.09 0.14 -0.55 8.37 8.06 2jmdA14 LEU 3 HA -0.00 -0.13 0.35 -0.75 4.35 3.82 2jmdA14 LEU 3 HB2 0.00 -0.04 0.01 -0.04 1.64 1.57 2jmdA14 LEU 3 HB3 -0.00 0.14 0.22 -0.04 1.64 1.95 2jmdA14 LEU 3 HG -0.00 -0.07 0.03 -0.04 1.64 1.56 2jmdA14 LEU 3 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 2jmdA14 LEU 3 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.72 2jmdA14 GLY 4 H -0.01 -0.02 -0.06 -0.55 8.43 7.79 2jmdA14 GLY 4 HA2 -0.02 -0.09 0.25 -0.51 4.01 3.64 2jmdA14 GLY 4 HA3 -0.01 0.23 0.73 -0.51 4.01 4.45 2jmdA14 SER 5 H -0.02 0.01 0.11 -0.55 8.46 8.02 2jmdA14 SER 5 HA -0.01 0.25 0.72 -0.75 4.49 4.70 2jmdA14 SER 5 HB2 0.01 -0.13 -0.13 -0.04 3.95 3.65 2jmdA14 SER 5 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 2jmdA14 LYS 6 H 0.00 0.19 0.07 -0.55 8.42 8.13 2jmdA14 LYS 6 HA -0.09 0.00 0.39 -0.75 4.32 3.88 2jmdA14 LYS 6 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 2jmdA14 LYS 6 HB3 0.06 0.03 0.12 -0.04 1.79 1.96 2jmdA14 LYS 6 HG2 0.08 0.01 -0.02 -0.04 1.46 1.50 2jmdA14 LYS 6 HG3 0.16 0.01 -0.16 -0.04 1.46 1.42 2jmdA14 LYS 6 HD2 -0.21 -0.07 0.06 -0.04 1.69 1.42 2jmdA14 LYS 6 HD3 -0.06 0.03 0.00 -0.04 1.68 1.61 2jmdA14 LYS 6 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 2jmdA14 LYS 6 HE3 -0.29 -0.02 -0.01 -0.04 2.99 2.62 2jmdA14 TYR 7 H -0.28 0.10 0.17 -0.55 8.29 7.73 2jmdA14 TYR 7 HA -0.02 -0.03 0.35 -0.75 4.56 4.11 2jmdA14 TYR 7 HB2 -0.00 0.16 0.07 -0.04 3.06 3.24 2jmdA14 TYR 7 HB3 -0.00 -0.09 0.10 -0.04 2.98 2.94 2jmdA14 TYR 7 HD2 -0.01 -0.02 -0.10 -0.04 7.15 6.98 2jmdA14 TYR 7 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.78 2jmdA14 GLU 8 H -0.02 0.21 0.01 -0.55 8.60 8.25 2jmdA14 GLU 8 HA 0.04 -0.01 0.62 -0.75 4.29 4.19 2jmdA14 GLU 8 HB2 0.01 0.16 -0.42 -0.04 2.09 1.80 2jmdA14 GLU 8 HB3 -0.02 -0.01 -0.02 -0.04 1.99 1.90 2jmdA14 GLU 8 HG2 0.00 -0.11 -0.61 -0.04 2.34 1.59 2jmdA14 GLU 8 HG3 0.02 0.06 -0.57 -0.04 2.34 1.81 2jmdA14 CYS 9 H 0.03 0.23 -0.27 -0.55 8.50 7.94 2jmdA14 CYS 9 HA -0.04 0.40 0.88 -0.75 4.58 5.08 2jmdA14 CYS 9 HB2 0.09 -0.10 0.15 -0.04 2.97 3.07 2jmdA14 CYS 9 HB3 0.07 0.17 0.34 -0.04 2.97 3.50 2jmdA14 PRO 10 HA 0.02 0.11 0.25 -0.51 4.44 4.32 2jmdA14 PRO 10 HB2 0.05 0.09 -0.01 -0.04 2.28 2.37 2jmdA14 PRO 10 HB3 -0.01 0.09 0.08 -0.04 2.02 2.14 2jmdA14 PRO 10 HG2 0.24 -0.04 0.06 -0.04 2.03 2.25 2jmdA14 PRO 10 HG3 -0.10 0.09 0.10 -0.04 2.03 2.08 2jmdA14 PRO 10 HD2 -0.19 0.03 0.36 -0.04 3.68 3.83 2jmdA14 PRO 10 HD3 -0.15 0.44 0.34 -0.04 3.65 4.24 2jmdA14 ILE 11 H 0.21 -0.02 -0.33 -0.55 8.25 7.57 2jmdA14 ILE 11 HA 0.06 0.20 0.54 -0.75 4.18 4.23 2jmdA14 ILE 11 HB 0.12 -0.21 0.07 -0.04 1.89 1.83 2jmdA14 ILE 11 HG12 -0.00 0.12 0.01 -0.04 1.49 1.58 2jmdA14 ILE 11 HG13 0.24 -0.07 0.01 -0.04 1.21 1.35 2jmdA14 ILE 11 HG23 0.00 0.05 -0.11 -0.04 0.93 0.83 2jmdA14 ILE 11 HD13 -0.29 0.01 -0.12 -0.04 0.88 0.44 2jmdA14 CYS 12 H 0.07 0.01 -0.08 -0.55 8.50 7.95 2jmdA14 CYS 12 HA 0.02 0.28 0.77 -0.75 4.58 4.90 2jmdA14 CYS 12 HB2 0.02 0.08 0.10 -0.04 2.97 3.13 2jmdA14 CYS 12 HB3 0.03 -0.01 0.04 -0.04 2.97 2.98 2jmdA14 LEU 13 H 0.04 0.35 0.06 -0.55 8.37 8.27 2jmdA14 LEU 13 HA 0.02 -0.03 0.17 -0.75 4.35 3.76 2jmdA14 LEU 13 HB2 0.01 0.25 -0.09 -0.04 1.64 1.77 2jmdA14 LEU 13 HB3 0.01 -0.05 0.19 -0.04 1.64 1.75 2jmdA14 LEU 13 HG 0.02 0.15 -0.30 -0.04 1.64 1.46 2jmdA14 LEU 13 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 2jmdA14 LEU 13 HD23 0.01 -0.07 0.06 -0.04 0.89 0.85 2jmdA14 MET 14 H 0.03 -0.11 -0.35 -0.55 8.47 7.49 2jmdA14 MET 14 HA 0.02 0.27 0.81 -0.75 4.52 4.86 2jmdA14 MET 14 HB2 0.02 -0.18 0.11 -0.04 2.15 2.06 2jmdA14 MET 14 HB3 0.01 0.03 -0.03 -0.04 2.03 2.01 2jmdA14 MET 14 HG2 0.01 0.08 -0.06 -0.04 2.63 2.62 2jmdA14 MET 14 HG3 0.01 0.13 -0.14 -0.04 2.56 2.52 2jmdA14 MET 14 HE3 0.01 -0.03 0.01 -0.04 2.10 2.04 2jmdA14 ALA 15 H 0.03 0.14 0.23 -0.55 8.40 8.24 2jmdA14 ALA 15 HA 0.04 0.23 0.52 -0.75 4.34 4.37 2jmdA14 ALA 15 HB3 0.03 0.07 0.01 -0.04 1.41 1.48 2jmdA14 LEU 16 H 0.06 0.58 0.13 -0.55 8.37 8.59 2jmdA14 LEU 16 HA 0.05 -0.09 0.84 -0.75 4.35 4.40 2jmdA14 LEU 16 HB2 0.06 0.18 -0.02 -0.04 1.64 1.82 2jmdA14 LEU 16 HB3 0.06 -0.15 -0.15 -0.04 1.64 1.35 2jmdA14 LEU 16 HG 0.11 0.04 -0.74 -0.04 1.64 1.02 2jmdA14 LEU 16 HD13 0.19 0.02 -0.16 -0.04 0.93 0.94 2jmdA14 LEU 16 HD23 0.03 0.02 -0.55 -0.04 0.89 0.34 2jmdA14 ARG 17 H 0.03 -0.04 0.14 -0.55 8.46 8.03 2jmdA14 ARG 17 HA -0.04 0.30 0.62 -0.75 4.34 4.47 2jmdA14 ARG 17 HB2 -0.02 0.08 0.14 -0.04 1.90 2.06 2jmdA14 ARG 17 HB3 -0.03 -0.42 0.33 -0.04 1.80 1.64 2jmdA14 ARG 17 HG2 -0.09 -0.02 0.04 -0.04 1.67 1.56 2jmdA14 ARG 17 HG3 -0.18 0.06 -0.09 -0.04 1.67 1.41 2jmdA14 ARG 17 HD2 -0.10 0.09 0.03 -0.04 3.22 3.20 2jmdA14 ARG 17 HD3 -0.05 0.01 -0.00 -0.04 3.22 3.13 2jmdA14 GLU 18 H -0.02 -0.18 0.26 -0.55 8.60 8.12 2jmdA14 GLU 18 HA 0.00 0.29 0.74 -0.75 4.29 4.56 2jmdA14 GLU 18 HB2 0.02 -0.21 0.14 -0.04 2.09 2.00 2jmdA14 GLU 18 HB3 0.06 0.07 0.13 -0.04 1.99 2.21 2jmdA14 GLU 18 HG2 -0.03 0.12 0.05 -0.04 2.34 2.43 2jmdA14 GLU 18 HG3 -0.22 0.15 -0.02 -0.04 2.34 2.21 2jmdA14 ALA 19 H 0.05 -0.23 -0.10 -0.55 8.40 7.57 2jmdA14 ALA 19 HA 0.08 0.02 0.26 -0.75 4.34 3.95 2jmdA14 ALA 19 HB3 0.04 0.06 -0.06 -0.04 1.41 1.41 2jmdA14 VAL 20 H 0.12 0.66 0.22 -0.55 8.24 8.69 2jmdA14 VAL 20 HA 0.13 0.36 0.91 -0.75 4.13 4.78 2jmdA14 VAL 20 HB 0.14 0.20 -0.05 -0.04 2.12 2.36 2jmdA14 VAL 20 HG13 0.09 -0.01 -0.23 -0.04 0.97 0.77 2jmdA14 VAL 20 HG23 0.14 -0.06 -0.18 -0.04 0.95 0.81 2jmdA14 GLN 21 H 0.19 0.28 0.08 -0.55 8.47 8.47 2jmdA14 GLN 21 HA 0.15 0.26 0.99 -0.75 4.36 5.01 2jmdA14 GLN 21 HB2 0.02 -0.04 -0.00 -0.04 2.15 2.09 2jmdA14 GLN 21 HB3 0.04 0.02 0.07 -0.04 2.02 2.12 2jmdA14 GLN 21 HG2 0.18 0.33 -0.08 -0.04 2.40 2.79 2jmdA14 GLN 21 HG3 0.04 -0.11 -0.08 -0.04 2.39 2.19 2jmdA14 GLN 21 HE21 -0.03 0.14 -0.07 -0.04 6.97 6.97 2jmdA14 GLN 21 HE22 -0.15 -0.01 -0.05 -0.04 7.69 7.43 2jmdA14 THR 22 H 0.20 0.58 0.40 -0.55 8.28 8.92 2jmdA14 THR 22 HA 0.14 0.26 0.80 -0.75 4.39 4.83 2jmdA14 THR 22 HB 0.14 0.04 0.11 -0.04 4.32 4.57 2jmdA14 THR 22 HG23 0.36 0.05 -0.04 -0.04 1.22 1.55 2jmdA14 PRO 23 HA 0.24 0.13 0.36 -0.51 4.44 4.66 2jmdA14 PRO 23 HB2 0.00 -0.02 0.03 -0.04 2.28 2.25 2jmdA14 PRO 23 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 2jmdA14 PRO 23 HG2 -0.07 -0.02 0.11 -0.04 2.03 2.01 2jmdA14 PRO 23 HG3 -0.21 0.26 0.15 -0.04 2.03 2.18 2jmdA14 PRO 23 HD2 0.01 -0.02 0.17 -0.04 3.68 3.81 2jmdA14 PRO 23 HD3 -0.06 0.29 0.10 -0.04 3.65 3.93 2jmdA14 CYS 24 H 0.02 0.02 -0.20 -0.55 8.50 7.80 2jmdA14 CYS 24 HA -0.02 0.15 0.43 -0.75 4.58 4.38 2jmdA14 CYS 24 HB2 -0.13 0.06 -0.06 -0.04 2.97 2.79 2jmdA14 CYS 24 HB3 -0.00 0.04 0.04 -0.04 2.97 3.00 2jmdA14 GLY 25 H -0.13 -0.13 -0.30 -0.55 8.43 7.33 2jmdA14 GLY 25 HA2 -0.06 0.11 0.19 -0.51 4.01 3.74 2jmdA14 GLY 25 HA3 -0.15 0.27 0.98 -0.51 4.01 4.60 2jmdA14 HIS 26 H -0.06 0.01 0.22 -0.55 8.41 8.03 2jmdA14 HIS 26 HA -0.13 0.27 0.87 -0.75 4.63 4.89 2jmdA14 HIS 26 HB2 0.15 -0.08 0.02 -0.04 3.26 3.31 2jmdA14 HIS 26 HB3 -0.39 0.05 0.06 -0.04 3.20 2.88 2jmdA14 HIS 26 HD2 0.19 -0.04 -0.04 -0.04 6.97 7.04 2jmdA14 HIS 26 HE1 0.03 0.12 -0.17 -0.04 7.75 7.68 2jmdA14 ARG 27 H -0.23 0.26 0.16 -0.55 8.46 8.09 2jmdA14 ARG 27 HA 0.00 0.36 1.10 -0.75 4.34 5.04 2jmdA14 ARG 27 HB2 -0.05 0.02 0.03 -0.04 1.90 1.86 2jmdA14 ARG 27 HB3 0.03 -0.05 -0.15 -0.04 1.80 1.59 2jmdA14 ARG 27 HG2 0.05 0.01 -0.24 -0.04 1.67 1.45 2jmdA14 ARG 27 HG3 -0.01 -0.03 -0.39 -0.04 1.67 1.21 2jmdA14 ARG 27 HD2 0.14 -0.02 -0.13 -0.04 3.22 3.17 2jmdA14 ARG 27 HD3 0.05 0.07 -0.11 -0.04 3.22 3.18 2jmdA14 PHE 28 H 0.15 0.68 0.25 -0.55 8.34 8.87 2jmdA14 PHE 28 HA 0.04 0.11 0.88 -0.75 4.62 4.90 2jmdA14 PHE 28 HB2 0.04 0.12 0.01 -0.04 3.15 3.28 2jmdA14 PHE 28 HB3 0.02 -0.15 0.22 -0.04 3.06 3.12 2jmdA14 PHE 28 HD2 0.04 -0.03 -0.05 -0.04 7.28 7.20 2jmdA14 PHE 28 HE2 0.03 -0.00 -0.04 -0.04 7.38 7.33 2jmdA14 PHE 28 HZ -0.17 -0.05 -0.02 -0.04 7.32 7.04 2jmdA14 CYS 29 H 0.21 0.17 0.30 -0.55 8.50 8.62 2jmdA14 CYS 29 HA 0.07 -0.05 0.99 -0.75 4.58 4.83 2jmdA14 CYS 29 HB2 0.06 -0.07 0.25 -0.04 2.97 3.16 2jmdA14 CYS 29 HB3 0.02 0.04 0.27 -0.04 2.97 3.26 2jmdA14 LYS 30 H 0.03 0.08 0.24 -0.55 8.42 8.22 2jmdA14 LYS 30 HA 0.05 0.19 0.28 -0.75 4.32 4.09 2jmdA14 LYS 30 HB2 0.05 0.04 0.08 -0.04 1.87 1.99 2jmdA14 LYS 30 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 2jmdA14 LYS 30 HG2 0.02 0.01 0.07 -0.04 1.46 1.52 2jmdA14 LYS 30 HG3 0.04 0.08 0.08 -0.04 1.46 1.61 2jmdA14 LYS 30 HD2 0.05 0.02 0.02 -0.04 1.69 1.74 2jmdA14 LYS 30 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 2jmdA14 LYS 30 HE2 0.03 0.03 0.01 -0.04 2.99 3.03 2jmdA14 LYS 30 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2jmdA14 ALA 31 H 0.01 -0.16 -0.45 -0.55 8.40 7.26 2jmdA14 ALA 31 HA -0.00 0.30 0.89 -0.75 4.34 4.77 2jmdA14 ALA 31 HB3 -0.01 0.04 0.01 -0.04 1.41 1.41 2jmdA14 CYS 32 H 0.02 -0.09 -0.12 -0.55 8.50 7.76 2jmdA14 CYS 32 HA -0.01 0.28 0.70 -0.75 4.58 4.80 2jmdA14 CYS 32 HB2 0.07 -0.11 0.21 -0.04 2.97 3.10 2jmdA14 CYS 32 HB3 0.03 0.10 0.05 -0.04 2.97 3.11 2jmdA14 ILE 33 H -0.02 0.35 0.06 -0.55 8.25 8.10 2jmdA14 ILE 33 HA -0.29 0.15 0.36 -0.75 4.18 3.65 2jmdA14 ILE 33 HB -0.38 -0.08 0.07 -0.04 1.89 1.46 2jmdA14 ILE 33 HG12 -0.29 0.03 -0.10 -0.04 1.49 1.08 2jmdA14 ILE 33 HG13 -0.22 0.04 -0.21 -0.04 1.21 0.78 2jmdA14 ILE 33 HG23 0.00 0.09 -0.06 -0.04 0.93 0.93 2jmdA14 ILE 33 HD13 -0.91 0.00 0.02 -0.04 0.88 -0.05 2jmdA14 ILE 34 H -0.04 0.11 -0.34 -0.55 8.25 7.44 2jmdA14 ILE 34 HA -0.02 0.09 0.29 -0.75 4.18 3.79 2jmdA14 ILE 34 HB -0.01 0.07 0.09 -0.04 1.89 2.01 2jmdA14 ILE 34 HG12 0.00 -0.03 0.01 -0.04 1.49 1.43 2jmdA14 ILE 34 HG13 -0.00 -0.11 0.02 -0.04 1.21 1.08 2jmdA14 ILE 34 HG23 0.00 0.01 -0.10 -0.04 0.93 0.81 2jmdA14 ILE 34 HD13 0.01 0.08 0.08 -0.04 0.88 1.01 2jmdA14 LYS 35 H -0.03 0.18 -0.50 -0.55 8.42 7.52 2jmdA14 LYS 35 HA -0.01 0.08 0.26 -0.75 4.32 3.89 2jmdA14 LYS 35 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 2jmdA14 LYS 35 HB3 -0.02 0.10 0.11 -0.04 1.79 1.94 2jmdA14 LYS 35 HG2 -0.01 -0.00 0.05 -0.04 1.46 1.46 2jmdA14 LYS 35 HG3 -0.01 0.00 0.10 -0.04 1.46 1.51 2jmdA14 LYS 35 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.69 2jmdA14 LYS 35 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.64 2jmdA14 LYS 35 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 2jmdA14 LYS 35 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2jmdA14 SER 36 H -0.06 0.18 -0.85 -0.55 8.46 7.20 2jmdA14 SER 36 HA -0.03 0.15 0.92 -0.75 4.49 4.76 2jmdA14 SER 36 HB2 -0.13 0.11 0.18 -0.04 3.95 4.07 2jmdA14 SER 36 HB3 -0.08 -0.03 0.16 -0.04 3.93 3.94 2jmdA14 ILE 37 H -0.03 0.28 -0.01 -0.55 8.25 7.93 2jmdA14 ILE 37 HA 0.02 0.52 0.65 -0.75 4.18 4.62 2jmdA14 ILE 37 HB 0.07 -0.06 0.13 -0.04 1.89 1.99 2jmdA14 ILE 37 HG12 -0.03 0.16 0.08 -0.04 1.49 1.66 2jmdA14 ILE 37 HG13 0.07 0.04 -0.16 -0.04 1.21 1.13 2jmdA14 ILE 37 HG23 -0.12 0.05 -0.02 -0.04 0.93 0.80 2jmdA14 ILE 37 HD13 -0.05 -0.03 -0.23 -0.04 0.88 0.53 2jmdA14 ARG 38 H 0.01 0.26 -0.09 -0.55 8.46 8.09 2jmdA14 ARG 38 HA 0.00 0.18 0.77 -0.75 4.34 4.53 2jmdA14 ARG 38 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.95 2jmdA14 ARG 38 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 2jmdA14 ARG 38 HG2 -0.01 0.13 0.05 -0.04 1.67 1.81 2jmdA14 ARG 38 HG3 -0.01 0.03 -0.28 -0.04 1.67 1.37 2jmdA14 ARG 38 HD2 -0.00 -0.05 -0.11 -0.04 3.22 3.02 2jmdA14 ARG 38 HD3 -0.01 -0.03 -0.09 -0.04 3.22 3.04 2jmdA14 ASP 39 H 0.00 -0.02 -0.61 -0.55 8.40 7.22 2jmdA14 ASP 39 HA -0.01 0.22 0.85 -0.75 4.63 4.93 2jmdA14 ASP 39 HB2 -0.01 0.01 -0.22 -0.04 2.71 2.45 2jmdA14 ASP 39 HB3 -0.01 0.04 0.02 -0.04 2.70 2.70 2jmdA14 ALA 40 H -0.01 0.14 0.03 -0.55 8.40 8.02 2jmdA14 ALA 40 HA -0.01 0.09 0.51 -0.75 4.34 4.19 2jmdA14 ALA 40 HB3 -0.01 0.03 0.20 -0.04 1.41 1.59 2jmdA14 GLY 41 H -0.00 0.57 0.28 -0.55 8.43 8.73 2jmdA14 GLY 41 HA2 0.02 0.13 0.63 -0.51 4.01 4.29 2jmdA14 GLY 41 HA3 0.01 0.02 0.27 -0.51 4.01 3.79 2jmdA14 HIS 42 H 0.10 0.17 0.05 -0.55 8.41 8.19 2jmdA14 HIS 42 HA -0.03 0.14 0.61 -0.75 4.63 4.60 2jmdA14 HIS 42 HB2 -0.02 0.05 0.14 -0.04 3.26 3.39 2jmdA14 HIS 42 HB3 -0.01 -0.07 0.23 -0.04 3.20 3.31 2jmdA14 HIS 42 HD2 -0.03 0.13 0.05 -0.04 6.97 7.08 2jmdA14 HIS 42 HE1 -0.01 -0.11 0.04 -0.04 7.75 7.62 2jmdA14 LYS 43 H -0.04 0.73 -0.25 -0.55 8.42 8.31 2jmdA14 LYS 43 HA -0.08 -0.02 0.93 -0.75 4.32 4.39 2jmdA14 LYS 43 HB2 -0.01 0.10 -0.39 -0.04 1.87 1.53 2jmdA14 LYS 43 HB3 -0.01 -0.02 -0.46 -0.04 1.79 1.27 2jmdA14 LYS 43 HG2 -0.01 -0.09 -0.30 -0.04 1.46 1.02 2jmdA14 LYS 43 HG3 -0.03 -0.05 -0.55 -0.04 1.46 0.80 2jmdA14 LYS 43 HD2 -0.01 0.01 -0.17 -0.04 1.69 1.47 2jmdA14 LYS 43 HD3 -0.00 0.03 -0.23 -0.04 1.68 1.44 2jmdA14 LYS 43 HE2 0.01 0.01 -0.21 -0.04 2.99 2.76 2jmdA14 LYS 43 HE3 0.01 -0.06 -0.14 -0.04 2.99 2.75 2jmdA14 CYS 44 H -0.02 0.53 0.15 -0.55 8.50 8.62 2jmdA14 CYS 44 HA -0.13 0.25 0.94 -0.75 4.58 4.88 2jmdA14 CYS 44 HB2 0.06 -0.09 0.02 -0.04 2.97 2.91 2jmdA14 CYS 44 HB3 0.10 0.04 0.05 -0.04 2.97 3.11 2jmdA14 PRO 45 HA -0.03 0.13 0.14 -0.51 4.44 4.17 2jmdA14 PRO 45 HB2 -0.01 0.08 -0.04 -0.04 2.28 2.27 2jmdA14 PRO 45 HB3 -0.03 0.09 0.07 -0.04 2.02 2.10 2jmdA14 PRO 45 HG2 0.03 -0.02 0.04 -0.04 2.03 2.04 2jmdA14 PRO 45 HG3 -0.06 0.07 0.06 -0.04 2.03 2.06 2jmdA14 PRO 45 HD2 -0.18 -0.01 0.21 -0.04 3.68 3.66 2jmdA14 PRO 45 HD3 -0.15 0.35 0.25 -0.04 3.65 4.06 2jmdA14 VAL 46 H -0.09 0.01 -0.41 -0.55 8.24 7.20 2jmdA14 VAL 46 HA -0.04 0.14 0.32 -0.75 4.13 3.79 2jmdA14 VAL 46 HB -0.74 -0.09 0.02 -0.04 2.12 1.26 2jmdA14 VAL 46 HG13 -0.01 0.03 -0.11 -0.04 0.97 0.84 2jmdA14 VAL 46 HG23 -0.10 -0.00 0.01 -0.04 0.95 0.81 2jmdA14 ASP 47 H -0.02 0.04 -0.10 -0.55 8.40 7.77 2jmdA14 ASP 47 HA 0.05 0.31 0.89 -0.75 4.63 5.12 2jmdA14 ASP 47 HB2 0.10 0.05 0.10 -0.04 2.71 2.92 2jmdA14 ASP 47 HB3 0.18 0.04 -0.09 -0.04 2.70 2.79 2jmdA14 ASN 48 H 0.01 0.16 -0.21 -0.55 8.53 7.94 2jmdA14 ASN 48 HA 0.01 0.06 0.14 -0.75 4.76 4.21 2jmdA14 ASN 48 HB2 0.02 0.15 -0.23 -0.04 2.88 2.78 2jmdA14 ASN 48 HB3 0.01 -0.05 0.13 -0.04 2.79 2.85 2jmdA14 ASN 48 HD21 0.01 -0.01 -0.34 -0.04 7.03 6.66 2jmdA14 ASN 48 HD22 0.00 0.03 -0.10 -0.04 7.74 7.63 2jmdA14 GLU 49 H 0.06 -0.03 -0.27 -0.55 8.60 7.81 2jmdA14 GLU 49 HA 0.02 0.21 0.76 -0.75 4.29 4.53 2jmdA14 GLU 49 HB2 0.09 -0.14 -0.01 -0.04 2.09 1.99 2jmdA14 GLU 49 HB3 0.03 0.09 -0.03 -0.04 1.99 2.04 2jmdA14 GLU 49 HG2 0.07 0.09 -0.17 -0.04 2.34 2.29 2jmdA14 GLU 49 HG3 0.06 -0.03 -0.04 -0.04 2.34 2.29 2jmdA14 ILE 50 H 0.00 0.16 0.15 -0.55 8.25 8.01 2jmdA14 ILE 50 HA -0.04 0.16 0.63 -0.75 4.18 4.18 2jmdA14 ILE 50 HB -0.00 -0.05 0.17 -0.04 1.89 1.96 2jmdA14 ILE 50 HG12 0.01 -0.01 0.10 -0.04 1.49 1.55 2jmdA14 ILE 50 HG13 0.02 -0.00 0.05 -0.04 1.21 1.23 2jmdA14 ILE 50 HG23 0.01 0.02 -0.09 -0.04 0.93 0.82 2jmdA14 ILE 50 HD13 0.02 0.01 -0.06 -0.04 0.88 0.82 2jmdA14 LEU 51 H -0.19 0.62 0.39 -0.55 8.37 8.64 2jmdA14 LEU 51 HA -0.10 0.12 0.92 -0.75 4.35 4.53 2jmdA14 LEU 51 HB2 -0.05 -0.07 -0.13 -0.04 1.64 1.35 2jmdA14 LEU 51 HB3 -0.17 0.02 -0.19 -0.04 1.64 1.25 2jmdA14 LEU 51 HG -0.11 0.06 -0.42 -0.04 1.64 1.13 2jmdA14 LEU 51 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.86 2jmdA14 LEU 51 HD23 -0.04 -0.01 -0.18 -0.04 0.89 0.61 2jmdA14 LEU 52 H -0.12 0.18 0.14 -0.55 8.37 8.03 2jmdA14 LEU 52 HA -0.21 0.26 0.93 -0.75 4.35 4.57 2jmdA14 LEU 52 HB2 -0.04 -0.01 0.10 -0.04 1.64 1.65 2jmdA14 LEU 52 HB3 0.03 -0.10 0.09 -0.04 1.64 1.62 2jmdA14 LEU 52 HG 0.16 0.09 -0.07 -0.04 1.64 1.79 2jmdA14 LEU 52 HD13 -0.04 -0.01 -0.22 -0.04 0.93 0.63 2jmdA14 LEU 52 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 2jmdA14 GLU 53 H 0.09 0.26 0.13 -0.55 8.60 8.53 2jmdA14 GLU 53 HA -0.00 0.09 0.39 -0.75 4.29 4.01 2jmdA14 GLU 53 HB2 0.04 0.01 0.06 -0.04 2.09 2.16 2jmdA14 GLU 53 HB3 0.02 0.05 0.04 -0.04 1.99 2.06 2jmdA14 GLU 53 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 2jmdA14 GLU 53 HG3 0.05 -0.01 -0.00 -0.04 2.34 2.34 2jmdA14 ASN 54 H 0.01 0.03 -0.18 -0.55 8.53 7.84 2jmdA14 ASN 54 HA -0.02 0.13 0.39 -0.75 4.76 4.52 2jmdA14 ASN 54 HB2 -0.01 -0.06 0.01 -0.04 2.88 2.78 2jmdA14 ASN 54 HB3 -0.02 0.08 -0.00 -0.04 2.79 2.80 2jmdA14 ASN 54 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 2jmdA14 ASN 54 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 2jmdA14 GLN 55 H -0.05 0.07 -0.57 -0.55 8.47 7.37 2jmdA14 GLN 55 HA -0.14 0.09 0.34 -0.75 4.36 3.90 2jmdA14 GLN 55 HB2 -0.07 0.15 0.15 -0.04 2.15 2.33 2jmdA14 GLN 55 HB3 -0.11 -0.03 0.13 -0.04 2.02 1.96 2jmdA14 GLN 55 HG2 -0.05 -0.11 -0.00 -0.04 2.40 2.20 2jmdA14 GLN 55 HG3 -0.05 -0.04 0.08 -0.04 2.39 2.34 2jmdA14 GLN 55 HE21 -0.05 -0.02 0.05 -0.04 6.97 6.91 2jmdA14 GLN 55 HE22 -0.05 0.03 0.01 -0.04 7.69 7.64 2jmdA14 LEU 56 H -0.06 0.18 -0.55 -0.55 8.37 7.39 2jmdA14 LEU 56 HA -0.03 0.04 0.48 -0.75 4.35 4.09 2jmdA14 LEU 56 HB2 0.01 0.13 0.08 -0.04 1.64 1.82 2jmdA14 LEU 56 HB3 0.07 -0.01 -0.03 -0.04 1.64 1.62 2jmdA14 LEU 56 HG -0.01 0.04 0.04 -0.04 1.64 1.68 2jmdA14 LEU 56 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.83 2jmdA14 LEU 56 HD23 0.07 -0.03 -0.17 -0.04 0.89 0.71 2jmdA14 PHE 57 H 0.16 0.53 0.28 -0.55 8.34 8.75 2jmdA14 PHE 57 HA 0.02 0.12 0.48 -0.75 4.62 4.49 2jmdA14 PHE 57 HB2 0.04 -0.19 0.18 -0.04 3.15 3.14 2jmdA14 PHE 57 HB3 0.03 0.08 0.13 -0.04 3.06 3.26 2jmdA14 PHE 57 HD2 0.02 0.03 -0.16 -0.04 7.28 7.14 2jmdA14 PHE 57 HE2 0.00 0.02 -0.24 -0.04 7.38 7.12 2jmdA14 PHE 57 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 2jmdA14 PRO 58 HA 0.08 -0.01 0.48 -0.51 4.44 4.48 2jmdA14 PRO 58 HB2 0.08 0.08 0.01 -0.04 2.28 2.41 2jmdA14 PRO 58 HB3 0.07 0.01 0.14 -0.04 2.02 2.19 2jmdA14 PRO 58 HG2 0.10 0.03 0.09 -0.04 2.03 2.21 2jmdA14 PRO 58 HG3 0.08 0.04 0.11 -0.04 2.03 2.23 2jmdA14 PRO 58 HD2 0.26 0.07 0.21 -0.04 3.68 4.18 2jmdA14 PRO 58 HD3 0.22 0.15 0.23 -0.04 3.65 4.21 2jmdA14 ASP 59 H 0.08 0.04 0.20 -0.55 8.40 8.17 2jmdA14 ASP 59 HA 0.09 0.27 0.49 -0.75 4.63 4.72 2jmdA14 ASP 59 HB2 0.12 0.01 0.18 -0.04 2.71 2.98 2jmdA14 ASP 59 HB3 0.09 -0.04 0.10 -0.04 2.70 2.80 2jmdA14 ASN 60 H 0.08 0.61 0.40 -0.55 8.53 9.08 2jmdA14 ASN 60 HA 0.03 0.20 0.62 -0.75 4.76 4.86 2jmdA14 ASN 60 HB2 0.02 -0.00 0.09 -0.04 2.88 2.94 2jmdA14 ASN 60 HB3 -0.01 -0.04 0.07 -0.04 2.79 2.77 2jmdA14 ASN 60 HD21 0.04 0.31 0.22 -0.04 7.03 7.56 2jmdA14 ASN 60 HD22 0.02 -0.08 0.01 -0.04 7.74 7.65 2jmdA14 PHE 61 H 0.19 0.11 -0.05 -0.55 8.34 8.04 2jmdA14 PHE 61 HA -0.01 0.12 0.52 -0.75 4.62 4.49 2jmdA14 PHE 61 HB2 0.00 0.04 0.19 -0.04 3.15 3.34 2jmdA14 PHE 61 HB3 0.01 -0.09 0.12 -0.04 3.06 3.05 2jmdA14 PHE 61 HD2 -0.00 0.02 -0.02 -0.04 7.28 7.24 2jmdA14 PHE 61 HE2 0.00 0.00 -0.02 -0.04 7.38 7.33 2jmdA14 PHE 61 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 2jmdA14 ALA 62 H 0.12 0.06 -0.25 -0.55 8.40 7.79 2jmdA14 ALA 62 HA -0.16 0.05 0.62 -0.75 4.34 4.09 2jmdA14 ALA 62 HB3 0.05 0.00 0.07 -0.04 1.41 1.48 2jmdA14 LYS 63 H -0.14 0.21 0.08 -0.55 8.42 8.02 2jmdA14 LYS 63 HA -0.03 0.26 0.72 -0.75 4.32 4.51 2jmdA14 LYS 63 HB2 -0.06 0.13 -0.10 -0.04 1.87 1.80 2jmdA14 LYS 63 HB3 -0.08 -0.00 0.06 -0.04 1.79 1.73 2jmdA14 LYS 63 HG2 -0.04 -0.04 0.04 -0.04 1.46 1.38 2jmdA14 LYS 63 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 2jmdA14 LYS 63 HD2 -0.04 0.04 0.00 -0.04 1.69 1.65 2jmdA14 LYS 63 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.59 2jmdA14 LYS 63 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 2jmdA14 LYS 63 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94