============================================================================= 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 17.639 -14.851 -13.153 -99.200 -91.000 HIS 26 0.900 9.356 -8.917 -13.485 -99.200 -91.000 PHE 28 1.000 8.319 -11.919 -18.766 -99.200 -91.000 HIS 42 0.900 1.594 -4.055 -27.108 -99.200 -91.000 PHE 57 1.000 16.611 -2.546 -25.581 -99.200 -91.000 PHE 61 1.000 23.315 -15.786 -23.895 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmdA1 GLY 1 HA2 -0.00 -0.08 0.13 -0.51 4.01 3.55 2jmdA1 GLY 1 HA3 0.00 -0.04 0.21 -0.51 4.01 3.67 2jmdA1 PRO 2 HA -0.00 -0.01 0.40 -0.51 4.44 4.32 2jmdA1 PRO 2 HB2 -0.00 0.03 -0.09 -0.04 2.28 2.18 2jmdA1 PRO 2 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 2jmdA1 PRO 2 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 2jmdA1 PRO 2 HG3 -0.00 0.01 0.05 -0.04 2.03 2.05 2jmdA1 PRO 2 HD2 0.00 0.11 0.13 -0.04 3.68 3.89 2jmdA1 PRO 2 HD3 -0.00 0.07 0.15 -0.04 3.65 3.83 2jmdA1 LEU 3 H -0.00 0.11 0.16 -0.55 8.37 8.09 2jmdA1 LEU 3 HA -0.00 0.16 0.76 -0.75 4.35 4.51 2jmdA1 LEU 3 HB2 -0.00 0.08 0.07 -0.04 1.64 1.75 2jmdA1 LEU 3 HB3 -0.00 -0.03 0.15 -0.04 1.64 1.71 2jmdA1 LEU 3 HG -0.00 -0.01 0.00 -0.04 1.64 1.59 2jmdA1 LEU 3 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.73 2jmdA1 LEU 3 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 2jmdA1 GLY 4 H -0.01 0.12 0.01 -0.55 8.43 8.01 2jmdA1 GLY 4 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 2jmdA1 GLY 4 HA3 -0.01 0.19 0.73 -0.51 4.01 4.41 2jmdA1 SER 5 H -0.02 0.08 0.12 -0.55 8.46 8.09 2jmdA1 SER 5 HA -0.01 0.13 0.40 -0.75 4.49 4.25 2jmdA1 SER 5 HB2 -0.04 -0.00 0.07 -0.04 3.95 3.94 2jmdA1 SER 5 HB3 -0.03 -0.05 -0.08 -0.04 3.93 3.73 2jmdA1 LYS 6 H 0.00 0.22 -0.02 -0.55 8.42 8.07 2jmdA1 LYS 6 HA -0.06 0.11 0.71 -0.75 4.32 4.32 2jmdA1 LYS 6 HB2 0.08 -0.01 0.03 -0.04 1.87 1.94 2jmdA1 LYS 6 HB3 0.01 0.09 -0.07 -0.04 1.79 1.78 2jmdA1 LYS 6 HG2 0.05 -0.01 0.15 -0.04 1.46 1.61 2jmdA1 LYS 6 HG3 0.04 0.00 0.01 -0.04 1.46 1.47 2jmdA1 LYS 6 HD2 0.01 -0.09 0.04 -0.04 1.69 1.61 2jmdA1 LYS 6 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2jmdA1 LYS 6 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.87 2jmdA1 LYS 6 HE3 0.01 -0.00 -0.16 -0.04 2.99 2.79 2jmdA1 TYR 7 H -0.25 0.16 -0.00 -0.55 8.29 7.65 2jmdA1 TYR 7 HA -0.04 0.00 0.37 -0.75 4.56 4.14 2jmdA1 TYR 7 HB2 -0.02 0.13 0.06 -0.04 3.06 3.19 2jmdA1 TYR 7 HB3 -0.03 -0.05 0.13 -0.04 2.98 3.00 2jmdA1 TYR 7 HD2 -0.02 -0.02 -0.07 -0.04 7.15 7.00 2jmdA1 TYR 7 HE2 -0.01 0.03 0.00 -0.04 6.85 6.83 2jmdA1 GLU 8 H -0.04 0.19 0.03 -0.55 8.60 8.24 2jmdA1 GLU 8 HA 0.02 0.17 0.85 -0.75 4.29 4.58 2jmdA1 GLU 8 HB2 0.01 0.01 -0.38 -0.04 2.09 1.68 2jmdA1 GLU 8 HB3 -0.02 -0.05 -0.16 -0.04 1.99 1.73 2jmdA1 GLU 8 HG2 0.01 -0.02 -0.39 -0.04 2.34 1.90 2jmdA1 GLU 8 HG3 0.01 0.07 -0.39 -0.04 2.34 1.99 2jmdA1 CYS 9 H 0.03 0.60 0.16 -0.55 8.50 8.75 2jmdA1 CYS 9 HA 0.07 0.25 0.84 -0.75 4.58 4.99 2jmdA1 CYS 9 HB2 0.10 -0.06 0.12 -0.04 2.97 3.08 2jmdA1 CYS 9 HB3 0.07 0.11 0.24 -0.04 2.97 3.35 2jmdA1 PRO 10 HA 0.03 0.14 0.34 -0.51 4.44 4.44 2jmdA1 PRO 10 HB2 0.05 0.10 -0.03 -0.04 2.28 2.36 2jmdA1 PRO 10 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 2jmdA1 PRO 10 HG2 0.24 -0.01 0.05 -0.04 2.03 2.26 2jmdA1 PRO 10 HG3 0.10 0.06 0.08 -0.04 2.03 2.23 2jmdA1 PRO 10 HD2 0.26 -0.00 0.33 -0.04 3.68 4.23 2jmdA1 PRO 10 HD3 -0.01 0.41 0.29 -0.04 3.65 4.29 2jmdA1 ILE 11 H 0.13 -0.02 -0.40 -0.55 8.25 7.41 2jmdA1 ILE 11 HA 0.02 0.18 0.39 -0.75 4.18 4.01 2jmdA1 ILE 11 HB 0.07 -0.19 0.04 -0.04 1.89 1.77 2jmdA1 ILE 11 HG12 -0.05 0.12 0.01 -0.04 1.49 1.53 2jmdA1 ILE 11 HG13 0.06 -0.09 0.02 -0.04 1.21 1.17 2jmdA1 ILE 11 HG23 -0.01 0.05 -0.12 -0.04 0.93 0.82 2jmdA1 ILE 11 HD13 -0.18 0.03 -0.16 -0.04 0.88 0.53 2jmdA1 CYS 12 H 0.05 0.02 -0.13 -0.55 8.50 7.89 2jmdA1 CYS 12 HA 0.01 0.28 0.80 -0.75 4.58 4.92 2jmdA1 CYS 12 HB2 0.02 0.08 0.08 -0.04 2.97 3.10 2jmdA1 CYS 12 HB3 0.02 -0.02 -0.03 -0.04 2.97 2.90 2jmdA1 LEU 13 H 0.03 0.12 -0.09 -0.55 8.37 7.88 2jmdA1 LEU 13 HA 0.02 0.00 0.23 -0.75 4.35 3.85 2jmdA1 LEU 13 HB2 0.01 0.19 0.11 -0.04 1.64 1.91 2jmdA1 LEU 13 HB3 0.01 -0.00 0.18 -0.04 1.64 1.78 2jmdA1 LEU 13 HG 0.01 0.04 -0.28 -0.04 1.64 1.37 2jmdA1 LEU 13 HD13 0.00 0.01 -0.05 -0.04 0.93 0.86 2jmdA1 LEU 13 HD23 0.01 -0.03 0.01 -0.04 0.89 0.83 2jmdA1 MET 14 H 0.03 -0.01 -0.12 -0.55 8.47 7.81 2jmdA1 MET 14 HA 0.01 0.26 0.88 -0.75 4.52 4.92 2jmdA1 MET 14 HB2 0.02 -0.13 -0.00 -0.04 2.15 1.99 2jmdA1 MET 14 HB3 0.01 -0.01 0.11 -0.04 2.03 2.11 2jmdA1 MET 14 HG2 0.01 0.11 -0.10 -0.04 2.63 2.60 2jmdA1 MET 14 HG3 0.01 0.13 -0.27 -0.04 2.56 2.40 2jmdA1 MET 14 HE3 0.01 -0.03 0.00 -0.04 2.10 2.05 2jmdA1 ALA 15 H 0.01 0.16 0.13 -0.55 8.40 8.15 2jmdA1 ALA 15 HA 0.01 0.15 0.60 -0.75 4.34 4.35 2jmdA1 ALA 15 HB3 -0.01 0.03 0.09 -0.04 1.41 1.49 2jmdA1 LEU 16 H 0.01 0.31 0.17 -0.55 8.37 8.31 2jmdA1 LEU 16 HA 0.04 -0.11 0.18 -0.75 4.35 3.71 2jmdA1 LEU 16 HB2 0.00 0.08 0.07 -0.04 1.64 1.76 2jmdA1 LEU 16 HB3 0.04 -0.08 -0.21 -0.04 1.64 1.34 2jmdA1 LEU 16 HG 0.05 0.28 -0.17 -0.04 1.64 1.76 2jmdA1 LEU 16 HD13 0.08 -0.01 -0.20 -0.04 0.93 0.76 2jmdA1 LEU 16 HD23 0.02 -0.02 -0.43 -0.04 0.89 0.42 2jmdA1 ARG 17 H 0.04 0.05 0.26 -0.55 8.46 8.25 2jmdA1 ARG 17 HA -0.01 0.24 0.88 -0.75 4.34 4.70 2jmdA1 ARG 17 HB2 0.01 0.16 0.12 -0.04 1.90 2.15 2jmdA1 ARG 17 HB3 0.03 -0.21 0.28 -0.04 1.80 1.86 2jmdA1 ARG 17 HG2 0.02 0.04 0.02 -0.04 1.67 1.70 2jmdA1 ARG 17 HG3 0.03 -0.05 -0.17 -0.04 1.67 1.44 2jmdA1 ARG 17 HD2 0.00 -0.05 0.10 -0.04 3.22 3.23 2jmdA1 ARG 17 HD3 0.00 0.06 0.03 -0.04 3.22 3.27 2jmdA1 GLU 18 H -0.00 0.31 0.14 -0.55 8.60 8.50 2jmdA1 GLU 18 HA 0.11 0.10 0.35 -0.75 4.29 4.10 2jmdA1 GLU 18 HB2 0.06 0.02 0.03 -0.04 2.09 2.16 2jmdA1 GLU 18 HB3 0.09 0.07 0.09 -0.04 1.99 2.20 2jmdA1 GLU 18 HG2 0.05 -0.08 -0.11 -0.04 2.34 2.15 2jmdA1 GLU 18 HG3 0.05 0.03 -0.04 -0.04 2.34 2.35 2jmdA1 ALA 19 H 0.06 -0.03 -1.46 -0.55 8.40 6.42 2jmdA1 ALA 19 HA 0.08 0.03 0.12 -0.75 4.34 3.82 2jmdA1 ALA 19 HB3 0.07 0.04 -0.11 -0.04 1.41 1.38 2jmdA1 VAL 20 H 0.12 0.67 0.14 -0.55 8.24 8.62 2jmdA1 VAL 20 HA 0.12 0.24 1.01 -0.75 4.13 4.75 2jmdA1 VAL 20 HB 0.09 0.05 -0.24 -0.04 2.12 1.98 2jmdA1 VAL 20 HG13 0.07 -0.00 -0.24 -0.04 0.97 0.76 2jmdA1 VAL 20 HG23 0.13 -0.03 -0.20 -0.04 0.95 0.81 2jmdA1 GLN 21 H 0.14 0.68 0.25 -0.55 8.47 8.99 2jmdA1 GLN 21 HA 0.13 0.06 0.69 -0.75 4.36 4.49 2jmdA1 GLN 21 HB2 0.09 -0.07 -0.02 -0.04 2.15 2.11 2jmdA1 GLN 21 HB3 0.12 0.09 0.08 -0.04 2.02 2.27 2jmdA1 GLN 21 HG2 0.09 0.24 -0.24 -0.04 2.40 2.45 2jmdA1 GLN 21 HG3 0.07 -0.09 -0.26 -0.04 2.39 2.07 2jmdA1 GLN 21 HE21 0.03 0.07 -0.05 -0.04 6.97 6.98 2jmdA1 GLN 21 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.60 2jmdA1 THR 22 H 0.18 0.63 0.27 -0.55 8.28 8.81 2jmdA1 THR 22 HA 0.16 0.25 0.69 -0.75 4.39 4.74 2jmdA1 THR 22 HB 0.18 -0.03 0.10 -0.04 4.32 4.52 2jmdA1 THR 22 HG23 0.34 0.04 -0.03 -0.04 1.22 1.52 2jmdA1 PRO 23 HA 0.08 0.15 0.46 -0.51 4.44 4.62 2jmdA1 PRO 23 HB2 0.06 0.04 -0.01 -0.04 2.28 2.33 2jmdA1 PRO 23 HB3 0.09 0.08 0.13 -0.04 2.02 2.28 2jmdA1 PRO 23 HG2 0.08 0.01 0.05 -0.04 2.03 2.13 2jmdA1 PRO 23 HG3 0.09 0.05 0.09 -0.04 2.03 2.21 2jmdA1 PRO 23 HD2 0.12 -0.00 0.19 -0.04 3.68 3.95 2jmdA1 PRO 23 HD3 0.15 0.46 0.14 -0.04 3.65 4.36 2jmdA1 CYS 24 H 0.10 0.04 -0.38 -0.55 8.50 7.72 2jmdA1 CYS 24 HA 0.03 0.16 0.50 -0.75 4.58 4.51 2jmdA1 CYS 24 HB2 0.14 0.03 0.02 -0.04 2.97 3.12 2jmdA1 CYS 24 HB3 0.21 -0.11 -0.01 -0.04 2.97 3.01 2jmdA1 GLY 25 H 0.04 0.41 -0.46 -0.55 8.43 7.87 2jmdA1 GLY 25 HA2 -0.02 0.09 0.23 -0.51 4.01 3.79 2jmdA1 GLY 25 HA3 -0.12 0.19 0.70 -0.51 4.01 4.26 2jmdA1 HIS 26 H 0.04 -0.04 -0.18 -0.55 8.41 7.69 2jmdA1 HIS 26 HA -0.10 0.20 0.82 -0.75 4.63 4.80 2jmdA1 HIS 26 HB2 0.16 -0.10 0.03 -0.04 3.26 3.31 2jmdA1 HIS 26 HB3 -0.47 0.05 -0.04 -0.04 3.20 2.70 2jmdA1 HIS 26 HD2 -0.11 0.03 -0.02 -0.04 6.97 6.83 2jmdA1 HIS 26 HE1 0.04 0.03 -0.07 -0.04 7.75 7.71 2jmdA1 ARG 27 H -0.10 0.19 0.15 -0.55 8.46 8.15 2jmdA1 ARG 27 HA 0.05 0.31 0.82 -0.75 4.34 4.77 2jmdA1 ARG 27 HB2 0.08 -0.02 0.03 -0.04 1.90 1.94 2jmdA1 ARG 27 HB3 0.05 -0.04 -0.20 -0.04 1.80 1.58 2jmdA1 ARG 27 HG2 0.08 0.02 -0.24 -0.04 1.67 1.49 2jmdA1 ARG 27 HG3 0.09 0.04 -0.21 -0.04 1.67 1.55 2jmdA1 ARG 27 HD2 0.14 -0.01 -0.05 -0.04 3.22 3.26 2jmdA1 ARG 27 HD3 0.05 -0.01 -0.11 -0.04 3.22 3.10 2jmdA1 PHE 28 H 0.18 0.68 0.22 -0.55 8.34 8.86 2jmdA1 PHE 28 HA 0.05 0.13 0.78 -0.75 4.62 4.84 2jmdA1 PHE 28 HB2 0.04 0.11 0.01 -0.04 3.15 3.27 2jmdA1 PHE 28 HB3 0.03 -0.15 0.15 -0.04 3.06 3.05 2jmdA1 PHE 28 HD2 0.04 -0.01 -0.04 -0.04 7.28 7.23 2jmdA1 PHE 28 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 2jmdA1 PHE 28 HZ -0.10 -0.09 -0.03 -0.04 7.32 7.06 2jmdA1 CYS 29 H 0.20 0.10 0.19 -0.55 8.50 8.44 2jmdA1 CYS 29 HA 0.08 0.21 0.77 -0.75 4.58 4.89 2jmdA1 CYS 29 HB2 0.07 -0.17 0.21 -0.04 2.97 3.05 2jmdA1 CYS 29 HB3 0.05 0.10 0.26 -0.04 2.97 3.34 2jmdA1 LYS 30 H 0.06 0.67 0.34 -0.55 8.42 8.94 2jmdA1 LYS 30 HA 0.06 0.12 0.19 -0.75 4.32 3.94 2jmdA1 LYS 30 HB2 0.06 0.05 0.08 -0.04 1.87 2.02 2jmdA1 LYS 30 HB3 0.04 -0.02 0.05 -0.04 1.79 1.82 2jmdA1 LYS 30 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 2jmdA1 LYS 30 HG3 0.03 0.04 0.04 -0.04 1.46 1.52 2jmdA1 LYS 30 HD2 0.05 0.03 -0.02 -0.04 1.69 1.71 2jmdA1 LYS 30 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 2jmdA1 LYS 30 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 2jmdA1 LYS 30 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2jmdA1 ALA 31 H 0.04 -0.12 -0.51 -0.55 8.40 7.26 2jmdA1 ALA 31 HA 0.01 0.30 1.00 -0.75 4.34 4.90 2jmdA1 ALA 31 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40 2jmdA1 CYS 32 H 0.03 -0.05 -0.02 -0.55 8.50 7.91 2jmdA1 CYS 32 HA -0.00 0.18 0.27 -0.75 4.58 4.27 2jmdA1 CYS 32 HB2 0.07 -0.09 0.15 -0.04 2.97 3.06 2jmdA1 CYS 32 HB3 0.02 0.07 0.02 -0.04 2.97 3.04 2jmdA1 ILE 33 H 0.01 0.32 -0.13 -0.55 8.25 7.90 2jmdA1 ILE 33 HA -0.21 0.12 0.45 -0.75 4.18 3.78 2jmdA1 ILE 33 HB -0.13 -0.09 0.04 -0.04 1.89 1.68 2jmdA1 ILE 33 HG12 -0.15 0.04 -0.12 -0.04 1.49 1.22 2jmdA1 ILE 33 HG13 -0.15 0.02 -0.20 -0.04 1.21 0.85 2jmdA1 ILE 33 HG23 0.04 0.09 -0.14 -0.04 0.93 0.88 2jmdA1 ILE 33 HD13 -0.82 -0.00 0.03 -0.04 0.88 0.05 2jmdA1 ILE 34 H -0.02 0.12 -0.47 -0.55 8.25 7.32 2jmdA1 ILE 34 HA -0.03 0.04 0.35 -0.75 4.18 3.79 2jmdA1 ILE 34 HB -0.01 0.11 0.13 -0.04 1.89 2.08 2jmdA1 ILE 34 HG12 -0.00 -0.06 0.00 -0.04 1.49 1.39 2jmdA1 ILE 34 HG13 0.00 -0.06 -0.05 -0.04 1.21 1.06 2jmdA1 ILE 34 HG23 -0.01 -0.00 -0.07 -0.04 0.93 0.81 2jmdA1 ILE 34 HD13 0.00 0.05 0.09 -0.04 0.88 0.98 2jmdA1 LYS 35 H -0.03 0.54 -0.21 -0.55 8.42 8.17 2jmdA1 LYS 35 HA -0.04 0.07 0.31 -0.75 4.32 3.90 2jmdA1 LYS 35 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.86 2jmdA1 LYS 35 HB3 -0.03 0.04 0.05 -0.04 1.79 1.82 2jmdA1 LYS 35 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.38 2jmdA1 LYS 35 HG3 -0.03 0.02 0.10 -0.04 1.46 1.50 2jmdA1 LYS 35 HD2 -0.03 -0.00 0.05 -0.04 1.69 1.66 2jmdA1 LYS 35 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 2jmdA1 LYS 35 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96 2jmdA1 LYS 35 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.94 2jmdA1 SER 36 H -0.08 0.19 -0.80 -0.55 8.46 7.22 2jmdA1 SER 36 HA -0.08 0.17 1.03 -0.75 4.49 4.86 2jmdA1 SER 36 HB2 -0.15 0.05 0.19 -0.04 3.95 4.01 2jmdA1 SER 36 HB3 -0.11 -0.03 0.18 -0.04 3.93 3.93 2jmdA1 ILE 37 H -0.11 0.26 -0.02 -0.55 8.25 7.83 2jmdA1 ILE 37 HA -0.19 0.60 0.79 -0.75 4.18 4.62 2jmdA1 ILE 37 HB -0.07 -0.02 0.08 -0.04 1.89 1.83 2jmdA1 ILE 37 HG12 -0.06 0.21 0.21 -0.04 1.49 1.81 2jmdA1 ILE 37 HG13 -0.07 0.02 -0.04 -0.04 1.21 1.08 2jmdA1 ILE 37 HG23 -0.08 0.00 0.01 -0.04 0.93 0.82 2jmdA1 ILE 37 HD13 0.08 -0.06 -0.25 -0.04 0.88 0.61 2jmdA1 ARG 38 H -0.14 0.47 0.10 -0.55 8.46 8.34 2jmdA1 ARG 38 HA -0.34 0.23 0.88 -0.75 4.34 4.37 2jmdA1 ARG 38 HB2 -0.03 0.00 0.15 -0.04 1.90 1.97 2jmdA1 ARG 38 HB3 -0.02 -0.08 0.03 -0.04 1.80 1.69 2jmdA1 ARG 38 HG2 -0.05 0.39 0.06 -0.04 1.67 2.02 2jmdA1 ARG 38 HG3 -0.04 0.01 -0.17 -0.04 1.67 1.43 2jmdA1 ARG 38 HD2 0.00 -0.06 -0.00 -0.04 3.22 3.12 2jmdA1 ARG 38 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.07 2jmdA1 ASP 39 H -0.14 -0.04 -0.64 -0.55 8.40 7.03 2jmdA1 ASP 39 HA -0.06 0.21 0.87 -0.75 4.63 4.89 2jmdA1 ASP 39 HB2 -0.05 -0.05 -0.06 -0.04 2.71 2.51 2jmdA1 ASP 39 HB3 -0.06 0.10 0.02 -0.04 2.70 2.71 2jmdA1 ALA 40 H -0.09 0.11 -0.12 -0.55 8.40 7.76 2jmdA1 ALA 40 HA -0.05 0.15 0.78 -0.75 4.34 4.46 2jmdA1 ALA 40 HB3 -0.06 0.03 0.15 -0.04 1.41 1.50 2jmdA1 GLY 41 H -0.11 0.46 0.28 -0.55 8.43 8.51 2jmdA1 GLY 41 HA2 -0.11 0.10 0.36 -0.51 4.01 3.86 2jmdA1 GLY 41 HA3 -0.05 0.02 0.30 -0.51 4.01 3.77 2jmdA1 HIS 42 H 0.04 0.12 0.12 -0.55 8.41 8.14 2jmdA1 HIS 42 HA -0.03 0.10 0.70 -0.75 4.63 4.65 2jmdA1 HIS 42 HB2 -0.01 -0.06 0.23 -0.04 3.26 3.38 2jmdA1 HIS 42 HB3 -0.01 0.07 0.14 -0.04 3.20 3.35 2jmdA1 HIS 42 HD2 -0.03 0.05 0.12 -0.04 6.97 7.08 2jmdA1 HIS 42 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 2jmdA1 LYS 43 H -0.04 0.58 0.36 -0.55 8.42 8.76 2jmdA1 LYS 43 HA 0.03 0.27 0.67 -0.75 4.32 4.53 2jmdA1 LYS 43 HB2 0.00 -0.07 -0.19 -0.04 1.87 1.58 2jmdA1 LYS 43 HB3 0.01 0.04 -0.38 -0.04 1.79 1.43 2jmdA1 LYS 43 HG2 -0.03 0.04 -0.26 -0.04 1.46 1.17 2jmdA1 LYS 43 HG3 -0.04 -0.07 -0.43 -0.04 1.46 0.88 2jmdA1 LYS 43 HD2 -0.02 -0.00 -0.15 -0.04 1.69 1.47 2jmdA1 LYS 43 HD3 -0.01 -0.00 -0.17 -0.04 1.68 1.46 2jmdA1 LYS 43 HE2 0.00 0.04 -0.18 -0.04 2.99 2.81 2jmdA1 LYS 43 HE3 -0.01 -0.03 -0.19 -0.04 2.99 2.71 2jmdA1 CYS 44 H 0.02 0.56 0.17 -0.55 8.50 8.70 2jmdA1 CYS 44 HA -0.22 0.25 0.94 -0.75 4.58 4.79 2jmdA1 CYS 44 HB2 0.17 -0.04 0.05 -0.04 2.97 3.11 2jmdA1 CYS 44 HB3 0.09 0.06 0.06 -0.04 2.97 3.14 2jmdA1 PRO 45 HA -0.04 0.14 0.16 -0.51 4.44 4.19 2jmdA1 PRO 45 HB2 -0.02 0.08 -0.06 -0.04 2.28 2.24 2jmdA1 PRO 45 HB3 -0.06 0.10 0.08 -0.04 2.02 2.09 2jmdA1 PRO 45 HG2 0.01 -0.04 0.05 -0.04 2.03 2.00 2jmdA1 PRO 45 HG3 -0.12 0.05 0.05 -0.04 2.03 1.97 2jmdA1 PRO 45 HD2 -0.50 0.01 0.23 -0.04 3.68 3.37 2jmdA1 PRO 45 HD3 -0.25 0.32 0.23 -0.04 3.65 3.91 2jmdA1 VAL 46 H 0.04 0.00 -0.36 -0.55 8.24 7.38 2jmdA1 VAL 46 HA -0.01 0.13 0.36 -0.75 4.13 3.86 2jmdA1 VAL 46 HB -0.19 -0.09 0.05 -0.04 2.12 1.86 2jmdA1 VAL 46 HG13 -0.12 0.02 -0.08 -0.04 0.97 0.75 2jmdA1 VAL 46 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.93 2jmdA1 ASP 47 H 0.02 -0.01 -0.11 -0.55 8.40 7.75 2jmdA1 ASP 47 HA 0.02 0.28 0.83 -0.75 4.63 5.01 2jmdA1 ASP 47 HB2 0.08 0.05 0.09 -0.04 2.71 2.88 2jmdA1 ASP 47 HB3 0.07 0.04 -0.15 -0.04 2.70 2.62 2jmdA1 ASN 48 H 0.02 0.36 0.03 -0.55 8.53 8.39 2jmdA1 ASN 48 HA 0.01 0.07 0.24 -0.75 4.76 4.32 2jmdA1 ASN 48 HB2 0.02 0.11 -0.26 -0.04 2.88 2.71 2jmdA1 ASN 48 HB3 0.01 -0.03 0.15 -0.04 2.79 2.88 2jmdA1 ASN 48 HD21 0.00 -0.10 -0.22 -0.04 7.03 6.67 2jmdA1 ASN 48 HD22 -0.00 0.04 -0.10 -0.04 7.74 7.63 2jmdA1 GLU 49 H 0.07 -0.05 -0.13 -0.55 8.60 7.94 2jmdA1 GLU 49 HA 0.05 0.23 0.86 -0.75 4.29 4.67 2jmdA1 GLU 49 HB2 0.11 -0.14 0.03 -0.04 2.09 2.05 2jmdA1 GLU 49 HB3 0.07 0.07 0.01 -0.04 1.99 2.10 2jmdA1 GLU 49 HG2 0.09 0.02 -0.12 -0.04 2.34 2.29 2jmdA1 GLU 49 HG3 0.09 0.00 -0.00 -0.04 2.34 2.39 2jmdA1 ILE 50 H 0.04 0.13 0.15 -0.55 8.25 8.02 2jmdA1 ILE 50 HA 0.05 0.38 0.56 -0.75 4.18 4.42 2jmdA1 ILE 50 HB 0.03 -0.06 0.16 -0.04 1.89 1.97 2jmdA1 ILE 50 HG12 0.03 -0.03 0.13 -0.04 1.49 1.58 2jmdA1 ILE 50 HG13 0.02 -0.02 0.06 -0.04 1.21 1.23 2jmdA1 ILE 50 HG23 0.02 0.01 -0.11 -0.04 0.93 0.80 2jmdA1 ILE 50 HD13 0.03 0.02 0.01 -0.04 0.88 0.90 2jmdA1 LEU 51 H 0.07 0.43 -0.28 -0.55 8.37 8.04 2jmdA1 LEU 51 HA 0.05 0.16 0.96 -0.75 4.35 4.76 2jmdA1 LEU 51 HB2 0.05 -0.02 -0.30 -0.04 1.64 1.33 2jmdA1 LEU 51 HB3 0.02 0.02 -0.21 -0.04 1.64 1.42 2jmdA1 LEU 51 HG 0.05 -0.06 -0.15 -0.04 1.64 1.43 2jmdA1 LEU 51 HD13 0.02 0.00 -0.46 -0.04 0.93 0.45 2jmdA1 LEU 51 HD23 0.08 -0.04 -0.01 -0.04 0.89 0.88 2jmdA1 LEU 52 H 0.02 0.20 0.09 -0.55 8.37 8.13 2jmdA1 LEU 52 HA -0.02 0.25 0.88 -0.75 4.35 4.71 2jmdA1 LEU 52 HB2 -0.04 -0.01 0.04 -0.04 1.64 1.58 2jmdA1 LEU 52 HB3 -0.11 -0.06 0.06 -0.04 1.64 1.49 2jmdA1 LEU 52 HG -0.11 0.04 -0.04 -0.04 1.64 1.48 2jmdA1 LEU 52 HD13 -0.36 0.05 -0.11 -0.04 0.93 0.46 2jmdA1 LEU 52 HD23 -0.03 -0.02 -0.22 -0.04 0.89 0.58 2jmdA1 GLU 53 H 0.01 0.23 0.12 -0.55 8.60 8.42 2jmdA1 GLU 53 HA -0.00 0.09 0.32 -0.75 4.29 3.95 2jmdA1 GLU 53 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.13 2jmdA1 GLU 53 HB3 -0.01 0.07 0.04 -0.04 1.99 2.04 2jmdA1 GLU 53 HG2 0.03 0.05 0.03 -0.04 2.34 2.42 2jmdA1 GLU 53 HG3 0.05 -0.01 0.02 -0.04 2.34 2.36 2jmdA1 ASN 54 H -0.06 0.04 -0.15 -0.55 8.53 7.82 2jmdA1 ASN 54 HA -0.15 0.20 0.44 -0.75 4.76 4.50 2jmdA1 ASN 54 HB2 -0.07 0.07 0.09 -0.04 2.88 2.92 2jmdA1 ASN 54 HB3 -0.06 -0.02 0.07 -0.04 2.79 2.73 2jmdA1 ASN 54 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.97 2jmdA1 ASN 54 HD22 -0.02 0.00 -0.06 -0.04 7.74 7.62 2jmdA1 GLN 55 H -0.07 0.05 -0.61 -0.55 8.47 7.29 2jmdA1 GLN 55 HA 0.01 0.14 0.56 -0.75 4.36 4.32 2jmdA1 GLN 55 HB2 0.02 0.04 0.11 -0.04 2.15 2.28 2jmdA1 GLN 55 HB3 0.08 -0.01 0.12 -0.04 2.02 2.17 2jmdA1 GLN 55 HG2 -0.01 -0.12 -0.06 -0.04 2.40 2.17 2jmdA1 GLN 55 HG3 0.02 -0.01 0.02 -0.04 2.39 2.38 2jmdA1 GLN 55 HE21 0.06 -0.01 0.02 -0.04 6.97 7.00 2jmdA1 GLN 55 HE22 0.07 0.02 0.00 -0.04 7.69 7.75 2jmdA1 LEU 56 H -0.14 0.17 -0.41 -0.55 8.37 7.45 2jmdA1 LEU 56 HA 0.04 0.15 0.54 -0.75 4.35 4.33 2jmdA1 LEU 56 HB2 -0.08 0.22 0.11 -0.04 1.64 1.85 2jmdA1 LEU 56 HB3 0.00 -0.09 -0.15 -0.04 1.64 1.36 2jmdA1 LEU 56 HG 0.01 0.08 -0.09 -0.04 1.64 1.60 2jmdA1 LEU 56 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.75 2jmdA1 LEU 56 HD23 0.11 -0.01 -0.25 -0.04 0.89 0.69 2jmdA1 PHE 57 H 0.18 0.54 0.19 -0.55 8.34 8.70 2jmdA1 PHE 57 HA 0.03 0.21 0.85 -0.75 4.62 4.95 2jmdA1 PHE 57 HB2 0.03 -0.03 0.07 -0.04 3.15 3.18 2jmdA1 PHE 57 HB3 0.02 0.03 0.01 -0.04 3.06 3.08 2jmdA1 PHE 57 HD2 0.02 0.04 -0.06 -0.04 7.28 7.23 2jmdA1 PHE 57 HE2 0.01 -0.06 -0.02 -0.04 7.38 7.26 2jmdA1 PHE 57 HZ 0.01 -0.07 -0.02 -0.04 7.32 7.20 2jmdA1 PRO 58 HA 0.11 0.10 0.56 -0.51 4.44 4.71 2jmdA1 PRO 58 HB2 0.06 -0.01 0.03 -0.04 2.28 2.31 2jmdA1 PRO 58 HB3 0.09 0.09 0.09 -0.04 2.02 2.26 2jmdA1 PRO 58 HG2 0.05 0.02 0.06 -0.04 2.03 2.12 2jmdA1 PRO 58 HG3 0.05 -0.01 0.02 -0.04 2.03 2.05 2jmdA1 PRO 58 HD2 0.13 0.10 0.19 -0.04 3.68 4.06 2jmdA1 PRO 58 HD3 0.02 0.20 0.08 -0.04 3.65 3.92 2jmdA1 ASP 59 H 0.13 0.91 0.53 -0.55 8.40 9.42 2jmdA1 ASP 59 HA 0.07 0.04 0.50 -0.75 4.63 4.48 2jmdA1 ASP 59 HB2 0.09 -0.04 0.07 -0.04 2.71 2.79 2jmdA1 ASP 59 HB3 0.16 -0.01 0.11 -0.04 2.70 2.91 2jmdA1 ASN 60 H -0.00 0.17 0.16 -0.55 8.53 8.32 2jmdA1 ASN 60 HA -0.27 0.15 0.90 -0.75 4.76 4.79 2jmdA1 ASN 60 HB2 -0.08 0.11 0.09 -0.04 2.88 2.96 2jmdA1 ASN 60 HB3 -0.06 0.02 0.21 -0.04 2.79 2.92 2jmdA1 ASN 60 HD21 -0.15 0.08 0.01 -0.04 7.03 6.94 2jmdA1 ASN 60 HD22 -0.14 0.01 -0.02 -0.04 7.74 7.55 2jmdA1 PHE 61 H -0.75 0.32 0.14 -0.55 8.34 7.49 2jmdA1 PHE 61 HA -0.04 0.22 0.70 -0.75 4.62 4.75 2jmdA1 PHE 61 HB2 -0.04 0.02 0.14 -0.04 3.15 3.23 2jmdA1 PHE 61 HB3 -0.04 0.02 -0.03 -0.04 3.06 2.96 2jmdA1 PHE 61 HD2 -0.01 0.04 -0.11 -0.04 7.28 7.16 2jmdA1 PHE 61 HE2 0.00 0.03 0.00 -0.04 7.38 7.37 2jmdA1 PHE 61 HZ 0.00 -0.03 0.02 -0.04 7.32 7.27 2jmdA1 ALA 62 H -0.25 0.04 -0.32 -0.55 8.40 7.32 2jmdA1 ALA 62 HA -0.00 0.17 0.56 -0.75 4.34 4.32 2jmdA1 ALA 62 HB3 -0.14 0.01 0.06 -0.04 1.41 1.29 2jmdA1 LYS 63 H -0.02 0.12 -0.62 -0.55 8.42 7.35 2jmdA1 LYS 63 HA -0.02 0.25 0.71 -0.75 4.32 4.51 2jmdA1 LYS 63 HB2 -0.01 0.02 0.03 -0.04 1.87 1.86 2jmdA1 LYS 63 HB3 -0.03 -0.00 -0.05 -0.04 1.79 1.67 2jmdA1 LYS 63 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.41 2jmdA1 LYS 63 HG3 -0.02 0.08 0.00 -0.04 1.46 1.48 2jmdA1 LYS 63 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 2jmdA1 LYS 63 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2jmdA1 LYS 63 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.95 2jmdA1 LYS 63 HE3 0.00 0.13 0.09 -0.04 2.99 3.16