============================================================================= 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 18.433 -22.118 -17.609 -99.200 -91.000 HIS 26 0.900 9.066 -8.592 -13.806 -99.200 -91.000 PHE 28 1.000 8.039 -12.161 -19.100 -99.200 -91.000 HIS 42 0.900 0.837 -4.294 -27.358 -99.200 -91.000 PHE 57 1.000 16.557 -3.757 -21.506 -99.200 -91.000 PHE 61 1.000 27.495 -16.101 -23.910 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmdA31 GLY 1 HA2 -0.03 -0.03 0.16 -0.51 4.01 3.60 2jmdA31 GLY 1 HA3 -0.04 -0.06 0.08 -0.51 4.01 3.48 2jmdA31 PRO 2 HA -0.03 -0.06 0.24 -0.51 4.44 4.08 2jmdA31 PRO 2 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.25 2jmdA31 PRO 2 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.99 2jmdA31 PRO 2 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 2jmdA31 PRO 2 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 2jmdA31 PRO 2 HD2 -0.02 0.09 0.11 -0.04 3.68 3.81 2jmdA31 PRO 2 HD3 -0.02 0.17 0.14 -0.04 3.65 3.90 2jmdA31 LEU 3 H -0.03 0.04 0.09 -0.55 8.37 7.93 2jmdA31 LEU 3 HA -0.02 -0.08 0.38 -0.75 4.35 3.87 2jmdA31 LEU 3 HB2 -0.02 -0.05 -0.03 -0.04 1.64 1.50 2jmdA31 LEU 3 HB3 -0.02 0.17 0.19 -0.04 1.64 1.93 2jmdA31 LEU 3 HG -0.01 -0.04 0.03 -0.04 1.64 1.58 2jmdA31 LEU 3 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 2jmdA31 LEU 3 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 2jmdA31 GLY 4 H -0.06 -0.01 -0.06 -0.55 8.43 7.76 2jmdA31 GLY 4 HA2 -0.05 -0.03 0.32 -0.51 4.01 3.74 2jmdA31 GLY 4 HA3 -0.06 0.29 0.72 -0.51 4.01 4.45 2jmdA31 SER 5 H -0.10 0.70 -0.23 -0.55 8.46 8.28 2jmdA31 SER 5 HA -0.42 0.05 0.81 -0.75 4.49 4.18 2jmdA31 SER 5 HB2 -0.18 -0.04 -0.09 -0.04 3.95 3.59 2jmdA31 SER 5 HB3 -0.17 0.04 -0.16 -0.04 3.93 3.60 2jmdA31 LYS 6 H -0.20 0.06 -0.08 -0.55 8.42 7.65 2jmdA31 LYS 6 HA -0.06 0.27 0.68 -0.75 4.32 4.46 2jmdA31 LYS 6 HB2 -0.00 0.04 0.04 -0.04 1.87 1.91 2jmdA31 LYS 6 HB3 -0.03 -0.06 0.06 -0.04 1.79 1.72 2jmdA31 LYS 6 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 2jmdA31 LYS 6 HG3 0.12 0.02 -0.14 -0.04 1.46 1.42 2jmdA31 LYS 6 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 2jmdA31 LYS 6 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 2jmdA31 LYS 6 HE2 0.11 -0.00 -0.04 -0.04 2.99 3.01 2jmdA31 LYS 6 HE3 0.04 0.02 -0.02 -0.04 2.99 2.99 2jmdA31 TYR 7 H -0.30 0.06 -0.12 -0.55 8.29 7.37 2jmdA31 TYR 7 HA -0.01 0.23 0.80 -0.75 4.56 4.81 2jmdA31 TYR 7 HB2 0.01 -0.10 0.11 -0.04 3.06 3.04 2jmdA31 TYR 7 HB3 0.00 0.05 0.03 -0.04 2.98 3.02 2jmdA31 TYR 7 HD2 0.01 -0.14 0.13 -0.04 7.15 7.10 2jmdA31 TYR 7 HE2 0.01 0.02 0.06 -0.04 6.85 6.90 2jmdA31 GLU 8 H -0.01 0.62 -0.44 -0.55 8.60 8.22 2jmdA31 GLU 8 HA 0.00 0.01 0.59 -0.75 4.29 4.13 2jmdA31 GLU 8 HB2 -0.09 0.10 -0.36 -0.04 2.09 1.69 2jmdA31 GLU 8 HB3 -0.05 0.12 -0.08 -0.04 1.99 1.94 2jmdA31 GLU 8 HG2 -0.01 -0.13 -0.48 -0.04 2.34 1.68 2jmdA31 GLU 8 HG3 -0.02 -0.05 -0.41 -0.04 2.34 1.81 2jmdA31 CYS 9 H 0.04 0.21 -0.18 -0.55 8.50 8.02 2jmdA31 CYS 9 HA -0.03 0.37 0.77 -0.75 4.58 4.93 2jmdA31 CYS 9 HB2 0.10 -0.04 0.22 -0.04 2.97 3.20 2jmdA31 CYS 9 HB3 0.08 0.02 0.35 -0.04 2.97 3.38 2jmdA31 PRO 10 HA 0.03 0.17 0.25 -0.51 4.44 4.39 2jmdA31 PRO 10 HB2 0.21 -0.04 -0.03 -0.04 2.28 2.38 2jmdA31 PRO 10 HB3 0.05 0.10 0.08 -0.04 2.02 2.20 2jmdA31 PRO 10 HG2 -0.20 -0.04 0.08 -0.04 2.03 1.84 2jmdA31 PRO 10 HG3 -0.07 0.17 0.10 -0.04 2.03 2.18 2jmdA31 PRO 10 HD2 -0.37 -0.03 0.26 -0.04 3.68 3.49 2jmdA31 PRO 10 HD3 -0.22 0.52 0.48 -0.04 3.65 4.39 2jmdA31 ILE 11 H 0.27 -0.03 -0.41 -0.55 8.25 7.53 2jmdA31 ILE 11 HA 0.08 0.18 0.46 -0.75 4.18 4.15 2jmdA31 ILE 11 HB 0.14 -0.19 0.07 -0.04 1.89 1.87 2jmdA31 ILE 11 HG12 -0.02 0.11 0.01 -0.04 1.49 1.55 2jmdA31 ILE 11 HG13 0.26 -0.07 0.00 -0.04 1.21 1.36 2jmdA31 ILE 11 HG23 0.01 0.04 -0.10 -0.04 0.93 0.84 2jmdA31 ILE 11 HD13 -0.22 0.00 -0.14 -0.04 0.88 0.49 2jmdA31 CYS 12 H 0.09 0.03 -0.08 -0.55 8.50 7.99 2jmdA31 CYS 12 HA 0.03 0.28 0.76 -0.75 4.58 4.91 2jmdA31 CYS 12 HB2 0.03 0.06 0.09 -0.04 2.97 3.11 2jmdA31 CYS 12 HB3 0.04 0.00 0.01 -0.04 2.97 2.99 2jmdA31 LEU 13 H 0.05 0.52 0.10 -0.55 8.37 8.49 2jmdA31 LEU 13 HA 0.01 0.05 0.14 -0.75 4.35 3.80 2jmdA31 LEU 13 HB2 0.01 0.17 -0.01 -0.04 1.64 1.77 2jmdA31 LEU 13 HB3 0.00 0.00 0.15 -0.04 1.64 1.76 2jmdA31 LEU 13 HG 0.03 0.07 -0.33 -0.04 1.64 1.36 2jmdA31 LEU 13 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.84 2jmdA31 LEU 13 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2jmdA31 MET 14 H 0.03 -0.13 -0.39 -0.55 8.47 7.43 2jmdA31 MET 14 HA 0.01 0.26 0.85 -0.75 4.52 4.88 2jmdA31 MET 14 HB2 0.04 -0.19 0.13 -0.04 2.15 2.09 2jmdA31 MET 14 HB3 0.03 0.01 -0.00 -0.04 2.03 2.03 2jmdA31 MET 14 HG2 0.02 0.08 -0.04 -0.04 2.63 2.64 2jmdA31 MET 14 HG3 0.02 0.13 -0.12 -0.04 2.56 2.56 2jmdA31 MET 14 HE3 0.03 -0.02 0.01 -0.04 2.10 2.08 2jmdA31 ALA 15 H 0.06 0.12 0.23 -0.55 8.40 8.25 2jmdA31 ALA 15 HA 0.08 0.42 0.61 -0.75 4.34 4.70 2jmdA31 ALA 15 HB3 0.18 0.02 -0.01 -0.04 1.41 1.57 2jmdA31 LEU 16 H 0.27 0.37 0.12 -0.55 8.37 8.59 2jmdA31 LEU 16 HA 0.09 0.02 0.85 -0.75 4.35 4.56 2jmdA31 LEU 16 HB2 0.12 0.07 0.01 -0.04 1.64 1.80 2jmdA31 LEU 16 HB3 0.08 -0.09 -0.19 -0.04 1.64 1.39 2jmdA31 LEU 16 HG 0.11 -0.03 -0.94 -0.04 1.64 0.74 2jmdA31 LEU 16 HD13 0.07 0.04 -0.18 -0.04 0.93 0.83 2jmdA31 LEU 16 HD23 0.03 0.07 -0.50 -0.04 0.89 0.44 2jmdA31 ARG 17 H 0.07 0.09 0.16 -0.55 8.46 8.23 2jmdA31 ARG 17 HA 0.03 0.30 1.08 -0.75 4.34 4.99 2jmdA31 ARG 17 HB2 0.04 0.11 0.10 -0.04 1.90 2.11 2jmdA31 ARG 17 HB3 0.04 -0.23 0.26 -0.04 1.80 1.83 2jmdA31 ARG 17 HG2 0.02 0.05 0.00 -0.04 1.67 1.70 2jmdA31 ARG 17 HG3 0.02 0.00 -0.18 -0.04 1.67 1.48 2jmdA31 ARG 17 HD2 0.01 -0.02 0.15 -0.04 3.22 3.33 2jmdA31 ARG 17 HD3 0.02 0.05 0.03 -0.04 3.22 3.29 2jmdA31 GLU 18 H 0.01 0.31 0.07 -0.55 8.60 8.45 2jmdA31 GLU 18 HA 0.01 0.08 0.33 -0.75 4.29 3.96 2jmdA31 GLU 18 HB2 0.04 0.09 0.06 -0.04 2.09 2.24 2jmdA31 GLU 18 HB3 0.03 0.03 0.08 -0.04 1.99 2.10 2jmdA31 GLU 18 HG2 0.01 -0.10 -0.21 -0.04 2.34 2.00 2jmdA31 GLU 18 HG3 0.02 0.07 -0.06 -0.04 2.34 2.32 2jmdA31 ALA 19 H 0.05 -0.04 -1.45 -0.55 8.40 6.43 2jmdA31 ALA 19 HA 0.07 0.03 0.13 -0.75 4.34 3.81 2jmdA31 ALA 19 HB3 0.05 0.02 -0.10 -0.04 1.41 1.34 2jmdA31 VAL 20 H 0.11 0.51 0.14 -0.55 8.24 8.45 2jmdA31 VAL 20 HA 0.13 0.34 0.84 -0.75 4.13 4.68 2jmdA31 VAL 20 HB 0.12 0.20 -0.04 -0.04 2.12 2.36 2jmdA31 VAL 20 HG13 0.08 -0.02 -0.18 -0.04 0.97 0.81 2jmdA31 VAL 20 HG23 0.13 -0.05 -0.16 -0.04 0.95 0.83 2jmdA31 GLN 21 H 0.19 0.31 0.11 -0.55 8.47 8.54 2jmdA31 GLN 21 HA 0.15 0.07 0.59 -0.75 4.36 4.42 2jmdA31 GLN 21 HB2 0.08 0.00 -0.02 -0.04 2.15 2.17 2jmdA31 GLN 21 HB3 0.24 0.02 0.06 -0.04 2.02 2.31 2jmdA31 GLN 21 HG2 0.25 0.28 -0.12 -0.04 2.40 2.77 2jmdA31 GLN 21 HG3 0.07 -0.10 -0.21 -0.04 2.39 2.11 2jmdA31 GLN 21 HE21 0.02 0.07 -0.03 -0.04 6.97 6.99 2jmdA31 GLN 21 HE22 -0.11 -0.02 -0.03 -0.04 7.69 7.49 2jmdA31 THR 22 H 0.22 0.49 0.26 -0.55 8.28 8.70 2jmdA31 THR 22 HA 0.09 0.28 0.84 -0.75 4.39 4.84 2jmdA31 THR 22 HB 0.16 -0.01 0.13 -0.04 4.32 4.56 2jmdA31 THR 22 HG23 0.32 0.06 -0.01 -0.04 1.22 1.55 2jmdA31 PRO 23 HA 0.30 0.14 0.42 -0.51 4.44 4.79 2jmdA31 PRO 23 HB2 0.06 -0.01 0.03 -0.04 2.28 2.32 2jmdA31 PRO 23 HB3 0.05 0.06 0.11 -0.04 2.02 2.20 2jmdA31 PRO 23 HG2 -0.04 0.00 0.12 -0.04 2.03 2.07 2jmdA31 PRO 23 HG3 -0.20 0.17 0.15 -0.04 2.03 2.10 2jmdA31 PRO 23 HD2 0.03 -0.00 0.20 -0.04 3.68 3.86 2jmdA31 PRO 23 HD3 -0.13 0.42 0.21 -0.04 3.65 4.11 2jmdA31 CYS 24 H 0.14 0.07 -0.22 -0.55 8.50 7.94 2jmdA31 CYS 24 HA 0.08 0.17 0.44 -0.75 4.58 4.52 2jmdA31 CYS 24 HB2 0.27 0.04 0.02 -0.04 2.97 3.26 2jmdA31 CYS 24 HB3 0.15 0.04 0.04 -0.04 2.97 3.16 2jmdA31 GLY 25 H 0.11 0.27 -0.60 -0.55 8.43 7.66 2jmdA31 GLY 25 HA2 -0.01 0.09 0.22 -0.51 4.01 3.80 2jmdA31 GLY 25 HA3 -0.13 0.18 0.64 -0.51 4.01 4.18 2jmdA31 HIS 26 H 0.11 -0.04 -0.01 -0.55 8.41 7.93 2jmdA31 HIS 26 HA -0.11 0.29 1.00 -0.75 4.63 5.05 2jmdA31 HIS 26 HB2 0.21 -0.11 0.06 -0.04 3.26 3.39 2jmdA31 HIS 26 HB3 -0.28 0.04 -0.01 -0.04 3.20 2.91 2jmdA31 HIS 26 HD2 -0.04 0.06 -0.02 -0.04 6.97 6.93 2jmdA31 HIS 26 HE1 0.05 0.05 -0.08 -0.04 7.75 7.73 2jmdA31 ARG 27 H -0.21 0.26 0.16 -0.55 8.46 8.11 2jmdA31 ARG 27 HA 0.02 0.30 0.88 -0.75 4.34 4.79 2jmdA31 ARG 27 HB2 -0.07 0.04 0.01 -0.04 1.90 1.84 2jmdA31 ARG 27 HB3 0.01 -0.04 -0.24 -0.04 1.80 1.48 2jmdA31 ARG 27 HG2 0.02 -0.01 -0.27 -0.04 1.67 1.37 2jmdA31 ARG 27 HG3 -0.04 0.04 -0.22 -0.04 1.67 1.41 2jmdA31 ARG 27 HD2 -0.02 0.05 -0.09 -0.04 3.22 3.12 2jmdA31 ARG 27 HD3 -0.01 0.00 -0.08 -0.04 3.22 3.09 2jmdA31 PHE 28 H 0.17 0.78 0.27 -0.55 8.34 9.01 2jmdA31 PHE 28 HA 0.05 0.11 0.94 -0.75 4.62 4.97 2jmdA31 PHE 28 HB2 0.05 0.12 0.03 -0.04 3.15 3.30 2jmdA31 PHE 28 HB3 0.03 -0.15 0.16 -0.04 3.06 3.06 2jmdA31 PHE 28 HD2 0.05 -0.03 -0.05 -0.04 7.28 7.21 2jmdA31 PHE 28 HE2 0.04 -0.01 -0.06 -0.04 7.38 7.31 2jmdA31 PHE 28 HZ -0.06 -0.08 -0.04 -0.04 7.32 7.11 2jmdA31 CYS 29 H 0.22 0.10 0.28 -0.55 8.50 8.55 2jmdA31 CYS 29 HA 0.10 0.20 0.86 -0.75 4.58 4.98 2jmdA31 CYS 29 HB2 0.09 -0.14 0.30 -0.04 2.97 3.18 2jmdA31 CYS 29 HB3 0.07 0.06 0.27 -0.04 2.97 3.33 2jmdA31 LYS 30 H 0.06 0.66 0.36 -0.55 8.42 8.95 2jmdA31 LYS 30 HA 0.06 0.15 0.34 -0.75 4.32 4.12 2jmdA31 LYS 30 HB2 0.05 0.06 0.09 -0.04 1.87 2.03 2jmdA31 LYS 30 HB3 0.04 -0.03 0.05 -0.04 1.79 1.80 2jmdA31 LYS 30 HG2 0.03 -0.01 0.05 -0.04 1.46 1.49 2jmdA31 LYS 30 HG3 0.04 0.07 0.08 -0.04 1.46 1.60 2jmdA31 LYS 30 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 2jmdA31 LYS 30 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.60 2jmdA31 LYS 30 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 2jmdA31 LYS 30 HE3 0.02 0.06 -0.00 -0.04 2.99 3.03 2jmdA31 ALA 31 H 0.05 -0.17 -0.60 -0.55 8.40 7.13 2jmdA31 ALA 31 HA 0.01 0.30 0.95 -0.75 4.34 4.86 2jmdA31 ALA 31 HB3 0.02 0.02 0.00 -0.04 1.41 1.41 2jmdA31 CYS 32 H 0.05 -0.10 0.01 -0.55 8.50 7.90 2jmdA31 CYS 32 HA 0.01 0.19 0.39 -0.75 4.58 4.41 2jmdA31 CYS 32 HB2 0.09 -0.12 0.22 -0.04 2.97 3.12 2jmdA31 CYS 32 HB3 0.04 0.10 0.04 -0.04 2.97 3.11 2jmdA31 ILE 33 H 0.03 0.44 -0.05 -0.55 8.25 8.12 2jmdA31 ILE 33 HA -0.21 0.10 0.27 -0.75 4.18 3.58 2jmdA31 ILE 33 HB -0.01 -0.08 0.04 -0.04 1.89 1.79 2jmdA31 ILE 33 HG12 -0.09 0.06 -0.11 -0.04 1.49 1.31 2jmdA31 ILE 33 HG13 -0.15 0.01 -0.20 -0.04 1.21 0.83 2jmdA31 ILE 33 HG23 0.04 0.08 -0.10 -0.04 0.93 0.91 2jmdA31 ILE 33 HD13 -0.87 -0.01 -0.03 -0.04 0.88 -0.07 2jmdA31 ILE 34 H -0.02 0.13 -0.42 -0.55 8.25 7.40 2jmdA31 ILE 34 HA -0.04 0.06 0.29 -0.75 4.18 3.74 2jmdA31 ILE 34 HB -0.01 0.08 0.06 -0.04 1.89 1.98 2jmdA31 ILE 34 HG12 0.00 -0.02 0.00 -0.04 1.49 1.43 2jmdA31 ILE 34 HG13 0.01 -0.08 -0.04 -0.04 1.21 1.05 2jmdA31 ILE 34 HG23 -0.01 0.00 -0.09 -0.04 0.93 0.80 2jmdA31 ILE 34 HD13 0.01 0.09 0.07 -0.04 0.88 1.02 2jmdA31 LYS 35 H -0.03 0.35 -0.31 -0.55 8.42 7.87 2jmdA31 LYS 35 HA -0.04 0.07 0.27 -0.75 4.32 3.87 2jmdA31 LYS 35 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.88 2jmdA31 LYS 35 HB3 -0.02 0.09 0.10 -0.04 1.79 1.92 2jmdA31 LYS 35 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 2jmdA31 LYS 35 HG3 -0.03 0.02 0.06 -0.04 1.46 1.47 2jmdA31 LYS 35 HD2 -0.03 -0.00 0.08 -0.04 1.69 1.69 2jmdA31 LYS 35 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 2jmdA31 LYS 35 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 2jmdA31 LYS 35 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 2jmdA31 SER 36 H -0.09 0.21 -0.74 -0.55 8.46 7.29 2jmdA31 SER 36 HA -0.08 0.18 1.01 -0.75 4.49 4.85 2jmdA31 SER 36 HB2 -0.17 0.03 0.12 -0.04 3.95 3.89 2jmdA31 SER 36 HB3 -0.12 -0.03 0.15 -0.04 3.93 3.89 2jmdA31 ILE 37 H -0.13 0.30 -0.00 -0.55 8.25 7.86 2jmdA31 ILE 37 HA -0.23 0.52 0.82 -0.75 4.18 4.54 2jmdA31 ILE 37 HB -0.17 -0.05 0.04 -0.04 1.89 1.68 2jmdA31 ILE 37 HG12 -0.09 0.21 0.12 -0.04 1.49 1.69 2jmdA31 ILE 37 HG13 -0.10 0.01 -0.12 -0.04 1.21 0.96 2jmdA31 ILE 37 HG23 -0.15 0.04 -0.08 -0.04 0.93 0.70 2jmdA31 ILE 37 HD13 0.02 -0.04 -0.26 -0.04 0.88 0.56 2jmdA31 ARG 38 H -0.16 0.40 0.06 -0.55 8.46 8.21 2jmdA31 ARG 38 HA -0.39 0.22 0.83 -0.75 4.34 4.24 2jmdA31 ARG 38 HB2 0.01 -0.00 0.13 -0.04 1.90 2.00 2jmdA31 ARG 38 HB3 0.01 -0.07 0.03 -0.04 1.80 1.73 2jmdA31 ARG 38 HG2 -0.05 0.41 0.08 -0.04 1.67 2.06 2jmdA31 ARG 38 HG3 -0.03 0.00 -0.17 -0.04 1.67 1.43 2jmdA31 ARG 38 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.13 2jmdA31 ARG 38 HD3 -0.01 -0.04 -0.09 -0.04 3.22 3.05 2jmdA31 ASP 39 H -0.16 -0.05 -0.73 -0.55 8.40 6.91 2jmdA31 ASP 39 HA -0.05 0.18 0.76 -0.75 4.63 4.76 2jmdA31 ASP 39 HB2 -0.05 -0.03 -0.09 -0.04 2.71 2.50 2jmdA31 ASP 39 HB3 -0.07 -0.00 0.03 -0.04 2.70 2.61 2jmdA31 ALA 40 H -0.11 0.17 -0.10 -0.55 8.40 7.82 2jmdA31 ALA 40 HA -0.05 0.12 0.67 -0.75 4.34 4.32 2jmdA31 ALA 40 HB3 -0.07 0.03 0.18 -0.04 1.41 1.51 2jmdA31 GLY 41 H -0.13 0.41 0.28 -0.55 8.43 8.44 2jmdA31 GLY 41 HA2 -0.09 0.11 0.41 -0.51 4.01 3.93 2jmdA31 GLY 41 HA3 -0.05 0.02 0.28 -0.51 4.01 3.75 2jmdA31 HIS 42 H 0.07 0.13 0.09 -0.55 8.41 8.15 2jmdA31 HIS 42 HA -0.04 0.13 0.71 -0.75 4.63 4.67 2jmdA31 HIS 42 HB2 -0.02 -0.07 0.24 -0.04 3.26 3.36 2jmdA31 HIS 42 HB3 -0.03 0.27 0.30 -0.04 3.20 3.70 2jmdA31 HIS 42 HD2 -0.03 -0.10 -0.01 -0.04 6.97 6.79 2jmdA31 HIS 42 HE1 -0.02 0.00 0.00 -0.04 7.75 7.69 2jmdA31 LYS 43 H -0.06 0.69 -0.03 -0.55 8.42 8.47 2jmdA31 LYS 43 HA 0.00 0.12 0.57 -0.75 4.32 4.26 2jmdA31 LYS 43 HB2 -0.00 -0.01 -0.47 -0.04 1.87 1.35 2jmdA31 LYS 43 HB3 0.01 0.03 -0.35 -0.04 1.79 1.44 2jmdA31 LYS 43 HG2 -0.02 -0.11 -0.35 -0.04 1.46 0.94 2jmdA31 LYS 43 HG3 -0.03 0.02 -0.37 -0.04 1.46 1.04 2jmdA31 LYS 43 HD2 -0.01 -0.01 -0.15 -0.04 1.69 1.48 2jmdA31 LYS 43 HD3 -0.01 0.10 -0.15 -0.04 1.68 1.58 2jmdA31 LYS 43 HE2 0.01 0.02 -0.19 -0.04 2.99 2.79 2jmdA31 LYS 43 HE3 0.00 -0.07 -0.18 -0.04 2.99 2.70 2jmdA31 CYS 44 H -0.01 0.42 0.11 -0.55 8.50 8.47 2jmdA31 CYS 44 HA -0.18 0.18 0.55 -0.75 4.58 4.38 2jmdA31 CYS 44 HB2 0.03 -0.11 0.02 -0.04 2.97 2.88 2jmdA31 CYS 44 HB3 0.03 0.06 0.06 -0.04 2.97 3.08 2jmdA31 PRO 45 HA -0.05 0.15 0.21 -0.51 4.44 4.24 2jmdA31 PRO 45 HB2 -0.00 0.08 -0.03 -0.04 2.28 2.29 2jmdA31 PRO 45 HB3 -0.06 0.08 0.11 -0.04 2.02 2.11 2jmdA31 PRO 45 HG2 0.08 -0.02 0.02 -0.04 2.03 2.07 2jmdA31 PRO 45 HG3 -0.11 0.03 0.04 -0.04 2.03 1.95 2jmdA31 PRO 45 HD2 -0.33 -0.00 0.19 -0.04 3.68 3.49 2jmdA31 PRO 45 HD3 -0.27 0.26 0.23 -0.04 3.65 3.83 2jmdA31 VAL 46 H -0.00 -0.05 -0.39 -0.55 8.24 7.24 2jmdA31 VAL 46 HA -0.01 0.27 0.72 -0.75 4.13 4.35 2jmdA31 VAL 46 HB -0.05 0.07 -0.03 -0.04 2.12 2.07 2jmdA31 VAL 46 HG13 0.03 0.01 -0.07 -0.04 0.97 0.91 2jmdA31 VAL 46 HG23 -0.21 -0.03 0.02 -0.04 0.95 0.69 2jmdA31 ASP 47 H -0.13 -0.03 -0.02 -0.55 8.40 7.68 2jmdA31 ASP 47 HA -0.01 0.28 0.72 -0.75 4.63 4.87 2jmdA31 ASP 47 HB2 0.05 0.05 0.12 -0.04 2.71 2.89 2jmdA31 ASP 47 HB3 -0.01 0.05 -0.01 -0.04 2.70 2.68 2jmdA31 ASN 48 H -0.03 0.21 -0.28 -0.55 8.53 7.88 2jmdA31 ASN 48 HA -0.02 0.20 0.15 -0.75 4.76 4.34 2jmdA31 ASN 48 HB2 -0.00 -0.04 0.04 -0.04 2.88 2.83 2jmdA31 ASN 48 HB3 -0.01 0.06 -0.16 -0.04 2.79 2.64 2jmdA31 ASN 48 HD21 -0.00 0.04 -0.35 -0.04 7.03 6.68 2jmdA31 ASN 48 HD22 0.01 -0.03 -0.15 -0.04 7.74 7.52 2jmdA31 GLU 49 H 0.01 -0.09 -0.29 -0.55 8.60 7.70 2jmdA31 GLU 49 HA 0.02 0.19 0.65 -0.75 4.29 4.40 2jmdA31 GLU 49 HB2 0.07 -0.14 -0.01 -0.04 2.09 1.97 2jmdA31 GLU 49 HB3 0.05 0.05 0.01 -0.04 1.99 2.06 2jmdA31 GLU 49 HG2 0.05 0.08 -0.13 -0.04 2.34 2.30 2jmdA31 GLU 49 HG3 0.08 -0.03 -0.02 -0.04 2.34 2.34 2jmdA31 ILE 50 H 0.02 0.13 0.18 -0.55 8.25 8.02 2jmdA31 ILE 50 HA 0.02 0.25 0.56 -0.75 4.18 4.26 2jmdA31 ILE 50 HB 0.01 -0.06 0.18 -0.04 1.89 1.98 2jmdA31 ILE 50 HG12 0.01 -0.02 0.14 -0.04 1.49 1.58 2jmdA31 ILE 50 HG13 0.01 -0.02 0.06 -0.04 1.21 1.22 2jmdA31 ILE 50 HG23 0.01 0.01 -0.11 -0.04 0.93 0.79 2jmdA31 ILE 50 HD13 0.02 0.02 -0.01 -0.04 0.88 0.87 2jmdA31 LEU 51 H 0.04 0.76 0.12 -0.55 8.37 8.74 2jmdA31 LEU 51 HA 0.01 0.12 0.91 -0.75 4.35 4.64 2jmdA31 LEU 51 HB2 0.01 -0.02 -0.18 -0.04 1.64 1.41 2jmdA31 LEU 51 HB3 -0.00 -0.02 -0.20 -0.04 1.64 1.37 2jmdA31 LEU 51 HG -0.00 0.04 -0.38 -0.04 1.64 1.26 2jmdA31 LEU 51 HD13 0.02 -0.04 -0.03 -0.04 0.93 0.84 2jmdA31 LEU 51 HD23 -0.05 -0.01 -0.16 -0.04 0.89 0.62 2jmdA31 LEU 52 H -0.01 0.19 0.15 -0.55 8.37 8.15 2jmdA31 LEU 52 HA 0.02 0.26 0.93 -0.75 4.35 4.81 2jmdA31 LEU 52 HB2 -0.04 -0.02 0.07 -0.04 1.64 1.61 2jmdA31 LEU 52 HB3 -0.04 -0.10 0.09 -0.04 1.64 1.55 2jmdA31 LEU 52 HG -0.05 0.03 -0.03 -0.04 1.64 1.55 2jmdA31 LEU 52 HD13 -0.11 0.06 -0.09 -0.04 0.93 0.76 2jmdA31 LEU 52 HD23 -0.02 -0.01 -0.21 -0.04 0.89 0.60 2jmdA31 GLU 53 H 0.02 0.22 0.14 -0.55 8.60 8.43 2jmdA31 GLU 53 HA 0.01 0.12 0.37 -0.75 4.29 4.03 2jmdA31 GLU 53 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 2jmdA31 GLU 53 HB3 0.01 0.07 0.03 -0.04 1.99 2.05 2jmdA31 GLU 53 HG2 0.03 0.00 -0.01 -0.04 2.34 2.33 2jmdA31 GLU 53 HG3 0.10 -0.01 0.03 -0.04 2.34 2.42 2jmdA31 ASN 54 H -0.03 0.03 -0.10 -0.55 8.53 7.89 2jmdA31 ASN 54 HA -0.03 0.14 0.44 -0.75 4.76 4.55 2jmdA31 ASN 54 HB2 -0.04 -0.07 0.02 -0.04 2.88 2.75 2jmdA31 ASN 54 HB3 -0.04 0.07 -0.01 -0.04 2.79 2.77 2jmdA31 ASN 54 HD21 -0.03 0.01 0.00 -0.04 7.03 6.97 2jmdA31 ASN 54 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 2jmdA31 GLN 55 H -0.06 -0.03 -0.60 -0.55 8.47 7.23 2jmdA31 GLN 55 HA -0.19 0.12 0.39 -0.75 4.36 3.93 2jmdA31 GLN 55 HB2 -0.07 -0.03 0.14 -0.04 2.15 2.15 2jmdA31 GLN 55 HB3 -0.13 -0.01 0.15 -0.04 2.02 1.98 2jmdA31 GLN 55 HG2 -0.06 -0.10 -0.04 -0.04 2.40 2.16 2jmdA31 GLN 55 HG3 -0.05 0.02 0.05 -0.04 2.39 2.36 2jmdA31 GLN 55 HE21 -0.05 -0.01 0.04 -0.04 6.97 6.91 2jmdA31 GLN 55 HE22 -0.05 0.02 0.01 -0.04 7.69 7.63 2jmdA31 LEU 56 H -0.08 0.18 -0.58 -0.55 8.37 7.34 2jmdA31 LEU 56 HA -0.08 0.05 0.61 -0.75 4.35 4.17 2jmdA31 LEU 56 HB2 -0.01 0.12 0.08 -0.04 1.64 1.79 2jmdA31 LEU 56 HB3 0.04 -0.00 -0.06 -0.04 1.64 1.57 2jmdA31 LEU 56 HG -0.01 0.07 0.02 -0.04 1.64 1.68 2jmdA31 LEU 56 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 2jmdA31 LEU 56 HD23 0.04 -0.02 -0.16 -0.04 0.89 0.71 2jmdA31 PHE 57 H 0.05 0.56 0.27 -0.55 8.34 8.66 2jmdA31 PHE 57 HA 0.03 0.10 0.50 -0.75 4.62 4.50 2jmdA31 PHE 57 HB2 0.04 -0.12 0.19 -0.04 3.15 3.23 2jmdA31 PHE 57 HB3 0.03 0.07 0.11 -0.04 3.06 3.22 2jmdA31 PHE 57 HD2 0.03 -0.01 -0.17 -0.04 7.28 7.09 2jmdA31 PHE 57 HE2 0.02 -0.02 -0.20 -0.04 7.38 7.14 2jmdA31 PHE 57 HZ 0.02 -0.04 -0.03 -0.04 7.32 7.22 2jmdA31 PRO 58 HA 0.08 0.01 0.43 -0.51 4.44 4.45 2jmdA31 PRO 58 HB2 0.06 0.08 0.04 -0.04 2.28 2.42 2jmdA31 PRO 58 HB3 0.07 -0.01 0.13 -0.04 2.02 2.17 2jmdA31 PRO 58 HG2 0.10 0.09 0.04 -0.04 2.03 2.22 2jmdA31 PRO 58 HG3 0.10 0.01 0.08 -0.04 2.03 2.18 2jmdA31 PRO 58 HD2 0.37 0.06 0.23 -0.04 3.68 4.30 2jmdA31 PRO 58 HD3 0.18 0.16 0.18 -0.04 3.65 4.13 2jmdA31 ASP 59 H 0.05 0.00 0.11 -0.55 8.40 8.01 2jmdA31 ASP 59 HA 0.06 0.15 0.22 -0.75 4.63 4.31 2jmdA31 ASP 59 HB2 0.02 -0.06 0.06 -0.04 2.71 2.69 2jmdA31 ASP 59 HB3 0.03 -0.05 0.10 -0.04 2.70 2.73 2jmdA31 ASN 60 H 0.05 0.74 0.31 -0.55 8.53 9.09 2jmdA31 ASN 60 HA 0.06 0.09 0.46 -0.75 4.76 4.62 2jmdA31 ASN 60 HB2 0.05 0.13 0.19 -0.04 2.88 3.21 2jmdA31 ASN 60 HB3 0.06 -0.17 0.14 -0.04 2.79 2.77 2jmdA31 ASN 60 HD21 0.03 -0.07 -0.03 -0.04 7.03 6.93 2jmdA31 ASN 60 HD22 0.02 -0.02 -0.06 -0.04 7.74 7.65 2jmdA31 PHE 61 H 0.10 0.14 0.03 -0.55 8.34 8.05 2jmdA31 PHE 61 HA -0.01 0.15 0.62 -0.75 4.62 4.62 2jmdA31 PHE 61 HB2 -0.02 0.16 -0.28 -0.04 3.15 2.97 2jmdA31 PHE 61 HB3 -0.03 -0.08 -0.11 -0.04 3.06 2.80 2jmdA31 PHE 61 HD2 -0.03 -0.02 -0.13 -0.04 7.28 7.06 2jmdA31 PHE 61 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.26 2jmdA31 PHE 61 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 2jmdA31 ALA 62 H -0.56 0.21 0.05 -0.55 8.40 7.55 2jmdA31 ALA 62 HA -0.20 -0.03 0.54 -0.75 4.34 3.90 2jmdA31 ALA 62 HB3 -0.28 0.02 0.12 -0.04 1.41 1.23 2jmdA31 LYS 63 H -0.11 0.14 0.23 -0.55 8.42 8.12 2jmdA31 LYS 63 HA -0.05 0.25 0.70 -0.75 4.32 4.47 2jmdA31 LYS 63 HB2 0.27 0.03 -0.24 -0.04 1.87 1.89 2jmdA31 LYS 63 HB3 0.02 -0.01 0.07 -0.04 1.79 1.82 2jmdA31 LYS 63 HG2 0.05 -0.01 -0.00 -0.04 1.46 1.46 2jmdA31 LYS 63 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 2jmdA31 LYS 63 HD2 0.14 0.04 0.05 -0.04 1.69 1.88 2jmdA31 LYS 63 HD3 0.37 0.01 -0.06 -0.04 1.68 1.96 2jmdA31 LYS 63 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.99 2jmdA31 LYS 63 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00