============================================================================= 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 19.301 -15.479 -15.146 -99.200 -91.000 HIS 26 0.900 8.793 -8.488 -14.467 -99.200 -91.000 PHE 28 1.000 7.887 -12.253 -19.367 -99.200 -91.000 HIS 42 0.900 1.457 -4.277 -27.634 -99.200 -91.000 PHE 57 1.000 15.696 -2.414 -23.320 -99.200 -91.000 PHE 61 1.000 20.724 -3.566 -25.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmdA19 GLY 1 HA2 0.00 -0.04 0.09 -0.51 4.01 3.56 2jmdA19 GLY 1 HA3 0.00 -0.06 0.10 -0.51 4.01 3.55 2jmdA19 PRO 2 HA 0.00 0.06 0.41 -0.51 4.44 4.40 2jmdA19 PRO 2 HB2 0.00 0.01 -0.03 -0.04 2.28 2.22 2jmdA19 PRO 2 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2jmdA19 PRO 2 HG2 0.01 0.01 0.05 -0.04 2.03 2.05 2jmdA19 PRO 2 HG3 0.00 0.02 0.05 -0.04 2.03 2.07 2jmdA19 PRO 2 HD2 0.01 0.12 0.13 -0.04 3.68 3.90 2jmdA19 PRO 2 HD3 0.00 0.11 0.11 -0.04 3.65 3.83 2jmdA19 LEU 3 H 0.01 0.16 -0.32 -0.55 8.37 7.67 2jmdA19 LEU 3 HA 0.00 0.15 0.72 -0.75 4.35 4.46 2jmdA19 LEU 3 HB2 0.01 0.02 -0.09 -0.04 1.64 1.54 2jmdA19 LEU 3 HB3 0.01 -0.03 0.11 -0.04 1.64 1.69 2jmdA19 LEU 3 HG 0.00 -0.02 -0.14 -0.04 1.64 1.44 2jmdA19 LEU 3 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 2jmdA19 LEU 3 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2jmdA19 GLY 4 H -0.00 0.19 -0.10 -0.55 8.43 7.97 2jmdA19 GLY 4 HA2 -0.00 0.04 0.26 -0.51 4.01 3.80 2jmdA19 GLY 4 HA3 -0.01 0.00 0.31 -0.51 4.01 3.81 2jmdA19 SER 5 H -0.02 0.11 0.01 -0.55 8.46 8.01 2jmdA19 SER 5 HA -0.02 0.25 0.66 -0.75 4.49 4.63 2jmdA19 SER 5 HB2 -0.05 -0.06 0.17 -0.04 3.95 3.96 2jmdA19 SER 5 HB3 -0.07 -0.02 0.02 -0.04 3.93 3.83 2jmdA19 LYS 6 H -0.01 0.37 -0.09 -0.55 8.42 8.14 2jmdA19 LYS 6 HA -0.12 0.15 1.01 -0.75 4.32 4.60 2jmdA19 LYS 6 HB2 -0.05 0.02 0.01 -0.04 1.87 1.80 2jmdA19 LYS 6 HB3 0.00 0.07 0.09 -0.04 1.79 1.91 2jmdA19 LYS 6 HG2 -0.20 -0.00 -0.14 -0.04 1.46 1.08 2jmdA19 LYS 6 HG3 -0.22 -0.01 0.07 -0.04 1.46 1.26 2jmdA19 LYS 6 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.60 2jmdA19 LYS 6 HD3 0.00 0.01 -0.03 -0.04 1.68 1.63 2jmdA19 LYS 6 HE2 -0.14 0.01 -0.01 -0.04 2.99 2.81 2jmdA19 LYS 6 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 2jmdA19 TYR 7 H -0.26 0.17 0.11 -0.55 8.29 7.76 2jmdA19 TYR 7 HA -0.04 -0.02 0.25 -0.75 4.56 3.99 2jmdA19 TYR 7 HB2 -0.02 0.26 0.09 -0.04 3.06 3.35 2jmdA19 TYR 7 HB3 -0.02 -0.05 0.23 -0.04 2.98 3.10 2jmdA19 TYR 7 HD2 -0.02 0.01 -0.08 -0.04 7.15 7.02 2jmdA19 TYR 7 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 2jmdA19 GLU 8 H -0.04 0.13 -0.58 -0.55 8.60 7.57 2jmdA19 GLU 8 HA 0.02 0.13 0.76 -0.75 4.29 4.44 2jmdA19 GLU 8 HB2 0.01 0.10 -0.32 -0.04 2.09 1.84 2jmdA19 GLU 8 HB3 -0.03 -0.11 -0.21 -0.04 1.99 1.60 2jmdA19 GLU 8 HG2 -0.01 -0.08 -0.47 -0.04 2.34 1.74 2jmdA19 GLU 8 HG3 0.01 -0.00 -0.41 -0.04 2.34 1.89 2jmdA19 CYS 9 H -0.00 0.62 0.10 -0.55 8.50 8.67 2jmdA19 CYS 9 HA -0.12 0.34 0.93 -0.75 4.58 4.98 2jmdA19 CYS 9 HB2 0.05 -0.08 0.07 -0.04 2.97 2.97 2jmdA19 CYS 9 HB3 0.04 0.11 0.22 -0.04 2.97 3.30 2jmdA19 PRO 10 HA -0.00 0.17 0.31 -0.51 4.44 4.41 2jmdA19 PRO 10 HB2 0.10 -0.01 -0.03 -0.04 2.28 2.30 2jmdA19 PRO 10 HB3 -0.00 0.11 0.09 -0.04 2.02 2.18 2jmdA19 PRO 10 HG2 -0.19 -0.03 0.12 -0.04 2.03 1.88 2jmdA19 PRO 10 HG3 -0.13 0.15 0.11 -0.04 2.03 2.11 2jmdA19 PRO 10 HD2 -0.34 -0.05 0.28 -0.04 3.68 3.52 2jmdA19 PRO 10 HD3 -0.36 0.65 0.50 -0.04 3.65 4.40 2jmdA19 ILE 11 H 0.18 -0.02 -0.38 -0.55 8.25 7.48 2jmdA19 ILE 11 HA 0.06 0.19 0.49 -0.75 4.18 4.17 2jmdA19 ILE 11 HB 0.13 -0.20 0.04 -0.04 1.89 1.83 2jmdA19 ILE 11 HG12 0.04 0.12 -0.00 -0.04 1.49 1.60 2jmdA19 ILE 11 HG13 0.26 -0.07 -0.00 -0.04 1.21 1.36 2jmdA19 ILE 11 HG23 0.03 0.03 -0.11 -0.04 0.93 0.83 2jmdA19 ILE 11 HD13 -0.07 0.02 -0.17 -0.04 0.88 0.62 2jmdA19 CYS 12 H 0.06 0.04 -0.15 -0.55 8.50 7.90 2jmdA19 CYS 12 HA 0.02 0.16 0.62 -0.75 4.58 4.63 2jmdA19 CYS 12 HB2 0.03 -0.01 0.11 -0.04 2.97 3.06 2jmdA19 CYS 12 HB3 0.02 0.05 0.03 -0.04 2.97 3.03 2jmdA19 LEU 13 H 0.02 0.27 -0.08 -0.55 8.37 8.03 2jmdA19 LEU 13 HA 0.01 0.02 0.20 -0.75 4.35 3.82 2jmdA19 LEU 13 HB2 0.01 0.19 0.23 -0.04 1.64 2.03 2jmdA19 LEU 13 HB3 0.01 -0.01 0.20 -0.04 1.64 1.80 2jmdA19 LEU 13 HG 0.01 0.09 -0.25 -0.04 1.64 1.45 2jmdA19 LEU 13 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 2jmdA19 LEU 13 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2jmdA19 MET 14 H 0.02 0.13 -0.08 -0.55 8.47 7.99 2jmdA19 MET 14 HA 0.01 0.20 0.68 -0.75 4.52 4.65 2jmdA19 MET 14 HB2 0.02 -0.10 -0.09 -0.04 2.15 1.94 2jmdA19 MET 14 HB3 0.01 -0.06 0.09 -0.04 2.03 2.03 2jmdA19 MET 14 HG2 0.01 0.05 -0.03 -0.04 2.63 2.61 2jmdA19 MET 14 HG3 0.01 0.25 -0.52 -0.04 2.56 2.26 2jmdA19 MET 14 HE3 0.01 0.01 -0.01 -0.04 2.10 2.08 2jmdA19 ALA 15 H 0.01 0.14 0.12 -0.55 8.40 8.12 2jmdA19 ALA 15 HA 0.02 0.17 0.48 -0.75 4.34 4.25 2jmdA19 ALA 15 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 2jmdA19 LEU 16 H 0.04 0.36 0.19 -0.55 8.37 8.41 2jmdA19 LEU 16 HA 0.04 -0.11 0.34 -0.75 4.35 3.86 2jmdA19 LEU 16 HB2 0.06 0.14 -0.02 -0.04 1.64 1.78 2jmdA19 LEU 16 HB3 0.05 -0.20 -0.15 -0.04 1.64 1.30 2jmdA19 LEU 16 HG 0.06 0.32 -0.55 -0.04 1.64 1.43 2jmdA19 LEU 16 HD13 0.11 -0.01 -0.19 -0.04 0.93 0.80 2jmdA19 LEU 16 HD23 0.00 0.04 -0.63 -0.04 0.89 0.26 2jmdA19 ARG 17 H 0.04 -0.08 0.19 -0.55 8.46 8.06 2jmdA19 ARG 17 HA 0.02 0.29 0.67 -0.75 4.34 4.56 2jmdA19 ARG 17 HB2 0.02 0.12 0.13 -0.04 1.90 2.13 2jmdA19 ARG 17 HB3 0.03 -0.31 0.28 -0.04 1.80 1.76 2jmdA19 ARG 17 HG2 0.02 -0.01 0.03 -0.04 1.67 1.66 2jmdA19 ARG 17 HG3 0.02 0.04 -0.17 -0.04 1.67 1.52 2jmdA19 ARG 17 HD2 0.01 0.08 0.05 -0.04 3.22 3.32 2jmdA19 ARG 17 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 2jmdA19 GLU 18 H 0.03 -0.15 0.20 -0.55 8.60 8.13 2jmdA19 GLU 18 HA 0.02 0.30 0.81 -0.75 4.29 4.67 2jmdA19 GLU 18 HB2 0.03 -0.20 0.07 -0.04 2.09 1.95 2jmdA19 GLU 18 HB3 0.03 0.14 0.09 -0.04 1.99 2.20 2jmdA19 GLU 18 HG2 0.02 0.12 0.01 -0.04 2.34 2.45 2jmdA19 GLU 18 HG3 0.02 -0.12 -0.04 -0.04 2.34 2.16 2jmdA19 ALA 19 H 0.05 -0.27 -0.08 -0.55 8.40 7.55 2jmdA19 ALA 19 HA 0.06 -0.02 0.28 -0.75 4.34 3.91 2jmdA19 ALA 19 HB3 0.07 0.07 -0.06 -0.04 1.41 1.44 2jmdA19 VAL 20 H 0.08 0.66 0.23 -0.55 8.24 8.67 2jmdA19 VAL 20 HA 0.05 0.30 0.91 -0.75 4.13 4.65 2jmdA19 VAL 20 HB 0.05 0.08 -0.14 -0.04 2.12 2.07 2jmdA19 VAL 20 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.71 2jmdA19 VAL 20 HG23 0.10 -0.04 -0.23 -0.04 0.95 0.74 2jmdA19 GLN 21 H 0.06 0.71 0.25 -0.55 8.47 8.94 2jmdA19 GLN 21 HA 0.05 0.11 0.82 -0.75 4.36 4.58 2jmdA19 GLN 21 HB2 0.03 -0.09 0.05 -0.04 2.15 2.09 2jmdA19 GLN 21 HB3 0.11 0.18 0.11 -0.04 2.02 2.38 2jmdA19 GLN 21 HG2 0.08 0.16 -0.17 -0.04 2.40 2.43 2jmdA19 GLN 21 HG3 -0.01 -0.10 -0.02 -0.04 2.39 2.22 2jmdA19 GLN 21 HE21 -0.04 -0.04 -0.06 -0.04 6.97 6.79 2jmdA19 GLN 21 HE22 -0.01 -0.00 -0.05 -0.04 7.69 7.59 2jmdA19 THR 22 H 0.10 0.70 0.47 -0.55 8.28 8.99 2jmdA19 THR 22 HA -0.00 0.30 0.91 -0.75 4.39 4.85 2jmdA19 THR 22 HB 0.14 -0.03 0.07 -0.04 4.32 4.47 2jmdA19 THR 22 HG23 0.20 0.02 -0.08 -0.04 1.22 1.33 2jmdA19 PRO 23 HA 0.23 0.13 0.25 -0.51 4.44 4.53 2jmdA19 PRO 23 HB2 0.12 0.04 -0.00 -0.04 2.28 2.40 2jmdA19 PRO 23 HB3 0.31 0.09 0.12 -0.04 2.02 2.50 2jmdA19 PRO 23 HG2 0.06 -0.03 0.07 -0.04 2.03 2.09 2jmdA19 PRO 23 HG3 0.03 0.05 0.10 -0.04 2.03 2.17 2jmdA19 PRO 23 HD2 0.00 -0.01 0.19 -0.04 3.68 3.82 2jmdA19 PRO 23 HD3 -0.16 0.50 0.22 -0.04 3.65 4.17 2jmdA19 CYS 24 H 0.06 0.02 -0.29 -0.55 8.50 7.74 2jmdA19 CYS 24 HA -0.01 0.18 0.60 -0.75 4.58 4.60 2jmdA19 CYS 24 HB2 0.01 0.04 -0.01 -0.04 2.97 2.97 2jmdA19 CYS 24 HB3 0.06 0.03 0.03 -0.04 2.97 3.05 2jmdA19 GLY 25 H -0.10 0.14 -0.26 -0.55 8.43 7.66 2jmdA19 GLY 25 HA2 -0.12 0.07 0.25 -0.51 4.01 3.70 2jmdA19 GLY 25 HA3 -0.22 0.22 0.86 -0.51 4.01 4.36 2jmdA19 HIS 26 H -0.08 0.11 0.27 -0.55 8.41 8.16 2jmdA19 HIS 26 HA -0.14 0.24 0.83 -0.75 4.63 4.80 2jmdA19 HIS 26 HB2 0.14 -0.08 -0.02 -0.04 3.26 3.26 2jmdA19 HIS 26 HB3 -0.28 0.07 0.13 -0.04 3.20 3.07 2jmdA19 HIS 26 HD2 0.14 -0.08 -0.09 -0.04 6.97 6.90 2jmdA19 HIS 26 HE1 0.02 0.08 -0.11 -0.04 7.75 7.69 2jmdA19 ARG 27 H -0.25 0.28 0.23 -0.55 8.46 8.17 2jmdA19 ARG 27 HA -0.00 0.43 1.21 -0.75 4.34 5.23 2jmdA19 ARG 27 HB2 -0.14 -0.08 0.03 -0.04 1.90 1.68 2jmdA19 ARG 27 HB3 -0.02 -0.04 -0.13 -0.04 1.80 1.57 2jmdA19 ARG 27 HG2 -0.02 0.06 -0.19 -0.04 1.67 1.47 2jmdA19 ARG 27 HG3 -0.13 -0.04 -0.34 -0.04 1.67 1.12 2jmdA19 ARG 27 HD2 -0.29 -0.07 -0.06 -0.04 3.22 2.77 2jmdA19 ARG 27 HD3 0.03 0.00 -0.14 -0.04 3.22 3.07 2jmdA19 PHE 28 H 0.15 0.68 0.31 -0.55 8.34 8.92 2jmdA19 PHE 28 HA 0.02 0.13 0.86 -0.75 4.62 4.87 2jmdA19 PHE 28 HB2 0.01 0.10 0.01 -0.04 3.15 3.22 2jmdA19 PHE 28 HB3 0.00 -0.13 0.17 -0.04 3.06 3.06 2jmdA19 PHE 28 HD2 0.01 -0.03 -0.06 -0.04 7.28 7.16 2jmdA19 PHE 28 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.30 2jmdA19 PHE 28 HZ -0.15 -0.10 0.02 -0.04 7.32 7.05 2jmdA19 CYS 29 H 0.19 0.15 0.23 -0.55 8.50 8.51 2jmdA19 CYS 29 HA 0.08 0.04 0.94 -0.75 4.58 4.88 2jmdA19 CYS 29 HB2 0.07 -0.08 0.20 -0.04 2.97 3.11 2jmdA19 CYS 29 HB3 0.05 0.01 0.25 -0.04 2.97 3.24 2jmdA19 LYS 30 H 0.05 0.08 0.19 -0.55 8.42 8.19 2jmdA19 LYS 30 HA 0.04 0.17 0.13 -0.75 4.32 3.91 2jmdA19 LYS 30 HB2 0.04 0.04 0.02 -0.04 1.87 1.93 2jmdA19 LYS 30 HB3 0.03 -0.01 0.07 -0.04 1.79 1.83 2jmdA19 LYS 30 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 2jmdA19 LYS 30 HG3 0.03 0.06 0.03 -0.04 1.46 1.54 2jmdA19 LYS 30 HD2 0.03 0.05 -0.03 -0.04 1.69 1.70 2jmdA19 LYS 30 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 2jmdA19 LYS 30 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 2jmdA19 LYS 30 HE3 0.04 0.05 -0.01 -0.04 2.99 3.02 2jmdA19 ALA 31 H 0.03 -0.15 -0.42 -0.55 8.40 7.32 2jmdA19 ALA 31 HA 0.00 0.32 1.01 -0.75 4.34 4.92 2jmdA19 ALA 31 HB3 0.01 0.04 -0.00 -0.04 1.41 1.42 2jmdA19 CYS 32 H 0.03 -0.10 -0.05 -0.55 8.50 7.83 2jmdA19 CYS 32 HA -0.00 0.19 0.35 -0.75 4.58 4.36 2jmdA19 CYS 32 HB2 0.08 -0.10 0.16 -0.04 2.97 3.07 2jmdA19 CYS 32 HB3 0.04 0.11 0.04 -0.04 2.97 3.12 2jmdA19 ILE 33 H -0.00 0.35 -0.11 -0.55 8.25 7.93 2jmdA19 ILE 33 HA -0.28 0.10 0.38 -0.75 4.18 3.63 2jmdA19 ILE 33 HB -0.17 -0.08 0.05 -0.04 1.89 1.65 2jmdA19 ILE 33 HG12 -0.24 0.04 -0.11 -0.04 1.49 1.14 2jmdA19 ILE 33 HG13 -0.23 0.03 -0.19 -0.04 1.21 0.78 2jmdA19 ILE 33 HG23 -0.02 0.06 -0.13 -0.04 0.93 0.80 2jmdA19 ILE 33 HD13 -1.10 -0.00 0.02 -0.04 0.88 -0.25 2jmdA19 ILE 34 H -0.05 0.10 -0.48 -0.55 8.25 7.28 2jmdA19 ILE 34 HA -0.06 0.06 0.31 -0.75 4.18 3.74 2jmdA19 ILE 34 HB -0.02 0.08 0.14 -0.04 1.89 2.05 2jmdA19 ILE 34 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.42 2jmdA19 ILE 34 HG13 -0.02 -0.06 0.00 -0.04 1.21 1.10 2jmdA19 ILE 34 HG23 -0.01 0.00 -0.09 -0.04 0.93 0.79 2jmdA19 ILE 34 HD13 0.00 0.02 0.09 -0.04 0.88 0.95 2jmdA19 LYS 35 H -0.05 0.47 -0.23 -0.55 8.42 8.06 2jmdA19 LYS 35 HA -0.05 0.08 0.23 -0.75 4.32 3.83 2jmdA19 LYS 35 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.87 2jmdA19 LYS 35 HB3 -0.03 0.03 0.07 -0.04 1.79 1.82 2jmdA19 LYS 35 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.38 2jmdA19 LYS 35 HG3 -0.03 0.02 0.10 -0.04 1.46 1.51 2jmdA19 LYS 35 HD2 -0.02 0.02 0.02 -0.04 1.69 1.66 2jmdA19 LYS 35 HD3 -0.03 0.01 0.03 -0.04 1.68 1.64 2jmdA19 LYS 35 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 2jmdA19 LYS 35 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2jmdA19 SER 36 H -0.10 0.20 -0.68 -0.55 8.46 7.34 2jmdA19 SER 36 HA -0.08 0.20 1.01 -0.75 4.49 4.87 2jmdA19 SER 36 HB2 -0.08 0.02 0.05 -0.04 3.95 3.90 2jmdA19 SER 36 HB3 -0.16 0.04 0.15 -0.04 3.93 3.91 2jmdA19 ILE 37 H -0.15 0.34 0.01 -0.55 8.25 7.89 2jmdA19 ILE 37 HA -0.20 0.33 0.83 -0.75 4.18 4.38 2jmdA19 ILE 37 HB -0.22 -0.09 0.19 -0.04 1.89 1.73 2jmdA19 ILE 37 HG12 -0.13 0.23 0.10 -0.04 1.49 1.65 2jmdA19 ILE 37 HG13 -0.18 0.01 -0.20 -0.04 1.21 0.80 2jmdA19 ILE 37 HG23 -0.18 0.07 0.03 -0.04 0.93 0.81 2jmdA19 ILE 37 HD13 0.02 -0.04 -0.21 -0.04 0.88 0.61 2jmdA19 ARG 38 H -0.17 0.35 -0.04 -0.55 8.46 8.05 2jmdA19 ARG 38 HA -0.33 0.22 0.84 -0.75 4.34 4.32 2jmdA19 ARG 38 HB2 -0.05 -0.01 0.13 -0.04 1.90 1.92 2jmdA19 ARG 38 HB3 -0.08 -0.05 0.05 -0.04 1.80 1.68 2jmdA19 ARG 38 HG2 -0.07 0.32 0.04 -0.04 1.67 1.92 2jmdA19 ARG 38 HG3 -0.06 0.02 -0.20 -0.04 1.67 1.39 2jmdA19 ARG 38 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.07 2jmdA19 ARG 38 HD3 -0.02 -0.04 -0.09 -0.04 3.22 3.03 2jmdA19 ASP 39 H -0.14 -0.01 -0.72 -0.55 8.40 6.97 2jmdA19 ASP 39 HA -0.06 0.17 0.69 -0.75 4.63 4.68 2jmdA19 ASP 39 HB2 -0.06 0.09 -0.05 -0.04 2.71 2.64 2jmdA19 ASP 39 HB3 -0.07 -0.04 0.09 -0.04 2.70 2.64 2jmdA19 ALA 40 H -0.10 0.45 0.12 -0.55 8.40 8.32 2jmdA19 ALA 40 HA -0.05 0.12 0.74 -0.75 4.34 4.40 2jmdA19 ALA 40 HB3 -0.06 0.00 0.16 -0.04 1.41 1.47 2jmdA19 GLY 41 H -0.11 0.34 0.25 -0.55 8.43 8.35 2jmdA19 GLY 41 HA2 -0.08 0.11 0.23 -0.51 4.01 3.75 2jmdA19 GLY 41 HA3 -0.04 0.05 0.28 -0.51 4.01 3.79 2jmdA19 HIS 42 H 0.06 0.12 0.08 -0.55 8.41 8.13 2jmdA19 HIS 42 HA -0.05 0.14 0.85 -0.75 4.63 4.81 2jmdA19 HIS 42 HB2 -0.02 -0.07 0.24 -0.04 3.26 3.36 2jmdA19 HIS 42 HB3 -0.03 0.29 0.25 -0.04 3.20 3.67 2jmdA19 HIS 42 HD2 -0.04 -0.06 0.01 -0.04 6.97 6.84 2jmdA19 HIS 42 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.69 2jmdA19 LYS 43 H -0.06 0.65 0.21 -0.55 8.42 8.67 2jmdA19 LYS 43 HA 0.00 0.10 0.68 -0.75 4.32 4.35 2jmdA19 LYS 43 HB2 -0.01 -0.01 -0.49 -0.04 1.87 1.32 2jmdA19 LYS 43 HB3 0.00 0.02 -0.50 -0.04 1.79 1.27 2jmdA19 LYS 43 HG2 -0.04 -0.02 -0.32 -0.04 1.46 1.05 2jmdA19 LYS 43 HG3 -0.05 0.00 -0.47 -0.04 1.46 0.90 2jmdA19 LYS 43 HD2 -0.03 0.00 -0.18 -0.04 1.69 1.44 2jmdA19 LYS 43 HD3 -0.01 0.04 -0.20 -0.04 1.68 1.47 2jmdA19 LYS 43 HE2 -0.00 0.01 -0.25 -0.04 2.99 2.71 2jmdA19 LYS 43 HE3 -0.01 -0.06 -0.24 -0.04 2.99 2.63 2jmdA19 CYS 44 H -0.01 0.58 0.14 -0.55 8.50 8.67 2jmdA19 CYS 44 HA -0.18 0.15 0.61 -0.75 4.58 4.40 2jmdA19 CYS 44 HB2 -0.04 -0.26 0.05 -0.04 2.97 2.69 2jmdA19 CYS 44 HB3 0.04 0.02 0.07 -0.04 2.97 3.06 2jmdA19 PRO 45 HA -0.05 0.14 0.23 -0.51 4.44 4.25 2jmdA19 PRO 45 HB2 0.05 -0.00 -0.01 -0.04 2.28 2.27 2jmdA19 PRO 45 HB3 -0.03 0.09 0.07 -0.04 2.02 2.11 2jmdA19 PRO 45 HG2 -0.20 -0.04 0.07 -0.04 2.03 1.81 2jmdA19 PRO 45 HG3 -0.17 0.14 0.10 -0.04 2.03 2.05 2jmdA19 PRO 45 HD2 -0.33 0.00 0.19 -0.04 3.68 3.49 2jmdA19 PRO 45 HD3 -0.39 0.23 0.31 -0.04 3.65 3.76 2jmdA19 VAL 46 H 0.00 -0.02 -0.35 -0.55 8.24 7.32 2jmdA19 VAL 46 HA -0.02 0.19 0.44 -0.75 4.13 3.98 2jmdA19 VAL 46 HB -0.09 0.08 -0.01 -0.04 2.12 2.05 2jmdA19 VAL 46 HG13 0.01 0.01 -0.00 -0.04 0.97 0.95 2jmdA19 VAL 46 HG23 -0.44 -0.03 0.02 -0.04 0.95 0.46 2jmdA19 ASP 47 H -0.13 -0.01 -0.07 -0.55 8.40 7.64 2jmdA19 ASP 47 HA 0.01 0.27 0.68 -0.75 4.63 4.83 2jmdA19 ASP 47 HB2 0.08 0.06 0.10 -0.04 2.71 2.91 2jmdA19 ASP 47 HB3 0.10 0.03 -0.03 -0.04 2.70 2.76 2jmdA19 ASN 48 H -0.02 0.26 -0.34 -0.55 8.53 7.88 2jmdA19 ASN 48 HA -0.01 0.13 0.12 -0.75 4.76 4.25 2jmdA19 ASN 48 HB2 0.00 0.11 -0.24 -0.04 2.88 2.71 2jmdA19 ASN 48 HB3 -0.00 -0.05 0.10 -0.04 2.79 2.80 2jmdA19 ASN 48 HD21 -0.00 -0.03 -0.11 -0.04 7.03 6.85 2jmdA19 ASN 48 HD22 -0.01 0.01 -0.07 -0.04 7.74 7.63 2jmdA19 GLU 49 H 0.03 -0.07 -0.32 -0.55 8.60 7.69 2jmdA19 GLU 49 HA 0.03 0.20 0.73 -0.75 4.29 4.49 2jmdA19 GLU 49 HB2 0.08 -0.15 -0.02 -0.04 2.09 1.96 2jmdA19 GLU 49 HB3 0.05 0.07 -0.04 -0.04 1.99 2.03 2jmdA19 GLU 49 HG2 0.06 0.14 -0.18 -0.04 2.34 2.32 2jmdA19 GLU 49 HG3 0.08 -0.02 -0.04 -0.04 2.34 2.31 2jmdA19 ILE 50 H 0.02 0.14 0.15 -0.55 8.25 8.02 2jmdA19 ILE 50 HA 0.03 0.25 0.59 -0.75 4.18 4.29 2jmdA19 ILE 50 HB 0.02 -0.06 0.17 -0.04 1.89 1.97 2jmdA19 ILE 50 HG12 0.01 -0.03 0.04 -0.04 1.49 1.48 2jmdA19 ILE 50 HG13 0.02 0.08 0.02 -0.04 1.21 1.30 2jmdA19 ILE 50 HG23 0.02 0.02 -0.13 -0.04 0.93 0.79 2jmdA19 ILE 50 HD13 0.01 -0.00 0.07 -0.04 0.88 0.92 2jmdA19 LEU 51 H 0.04 0.55 -0.11 -0.55 8.37 8.30 2jmdA19 LEU 51 HA 0.01 0.12 0.83 -0.75 4.35 4.57 2jmdA19 LEU 51 HB2 0.01 -0.04 -0.16 -0.04 1.64 1.41 2jmdA19 LEU 51 HB3 -0.01 -0.03 -0.23 -0.04 1.64 1.33 2jmdA19 LEU 51 HG -0.02 0.07 -0.48 -0.04 1.64 1.16 2jmdA19 LEU 51 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.80 2jmdA19 LEU 51 HD23 -0.09 -0.01 -0.18 -0.04 0.89 0.57 2jmdA19 LEU 52 H -0.02 0.17 0.12 -0.55 8.37 8.10 2jmdA19 LEU 52 HA -0.05 0.24 0.90 -0.75 4.35 4.68 2jmdA19 LEU 52 HB2 -0.04 0.01 0.08 -0.04 1.64 1.64 2jmdA19 LEU 52 HB3 -0.06 -0.09 0.07 -0.04 1.64 1.52 2jmdA19 LEU 52 HG -0.04 0.03 -0.01 -0.04 1.64 1.57 2jmdA19 LEU 52 HD13 -0.11 0.03 -0.08 -0.04 0.93 0.74 2jmdA19 LEU 52 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.69 2jmdA19 GLU 53 H -0.04 0.21 0.14 -0.55 8.60 8.37 2jmdA19 GLU 53 HA -0.00 0.11 0.29 -0.75 4.29 3.93 2jmdA19 GLU 53 HB2 0.00 -0.01 0.12 -0.04 2.09 2.16 2jmdA19 GLU 53 HB3 0.01 0.05 0.02 -0.04 1.99 2.04 2jmdA19 GLU 53 HG2 0.07 -0.01 -0.03 -0.04 2.34 2.33 2jmdA19 GLU 53 HG3 0.19 0.01 0.03 -0.04 2.34 2.53 2jmdA19 ASN 54 H -0.04 0.05 -0.10 -0.55 8.53 7.90 2jmdA19 ASN 54 HA -0.01 0.14 0.46 -0.75 4.76 4.60 2jmdA19 ASN 54 HB2 -0.02 -0.05 0.03 -0.04 2.88 2.80 2jmdA19 ASN 54 HB3 0.01 0.07 0.03 -0.04 2.79 2.87 2jmdA19 ASN 54 HD21 0.01 0.03 0.01 -0.04 7.03 7.03 2jmdA19 ASN 54 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 2jmdA19 GLN 55 H -0.10 0.08 -0.72 -0.55 8.47 7.19 2jmdA19 GLN 55 HA -0.37 0.12 0.37 -0.75 4.36 3.73 2jmdA19 GLN 55 HB2 -0.13 0.16 0.10 -0.04 2.15 2.23 2jmdA19 GLN 55 HB3 -0.22 -0.02 0.14 -0.04 2.02 1.88 2jmdA19 GLN 55 HG2 -0.04 -0.12 -0.04 -0.04 2.40 2.15 2jmdA19 GLN 55 HG3 -0.02 -0.04 0.06 -0.04 2.39 2.35 2jmdA19 GLN 55 HE21 0.04 -0.02 -0.00 -0.04 6.97 6.94 2jmdA19 GLN 55 HE22 0.09 0.03 -0.02 -0.04 7.69 7.75 2jmdA19 LEU 56 H -0.20 0.20 -0.52 -0.55 8.37 7.30 2jmdA19 LEU 56 HA -0.23 0.08 0.55 -0.75 4.35 4.00 2jmdA19 LEU 56 HB2 -0.04 0.06 0.06 -0.04 1.64 1.67 2jmdA19 LEU 56 HB3 -0.02 -0.09 -0.10 -0.04 1.64 1.39 2jmdA19 LEU 56 HG -0.07 0.12 0.04 -0.04 1.64 1.69 2jmdA19 LEU 56 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.80 2jmdA19 LEU 56 HD23 -0.03 -0.03 -0.16 -0.04 0.89 0.63 2jmdA19 PHE 57 H -0.02 0.72 0.30 -0.55 8.34 8.78 2jmdA19 PHE 57 HA 0.18 0.20 0.94 -0.75 4.62 5.19 2jmdA19 PHE 57 HB2 0.06 -0.06 0.04 -0.04 3.15 3.15 2jmdA19 PHE 57 HB3 0.06 0.09 -0.03 -0.04 3.06 3.14 2jmdA19 PHE 57 HD2 0.28 -0.01 -0.12 -0.04 7.28 7.39 2jmdA19 PHE 57 HE2 0.07 -0.06 -0.02 -0.04 7.38 7.32 2jmdA19 PHE 57 HZ 0.05 -0.10 -0.01 -0.04 7.32 7.21 2jmdA19 PRO 58 HA -0.04 0.16 0.77 -0.51 4.44 4.81 2jmdA19 PRO 58 HB2 -0.14 0.04 0.12 -0.04 2.28 2.26 2jmdA19 PRO 58 HB3 -0.03 0.05 0.18 -0.04 2.02 2.17 2jmdA19 PRO 58 HG2 -0.57 0.00 -0.22 -0.04 2.03 1.21 2jmdA19 PRO 58 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 2jmdA19 PRO 58 HD2 0.06 0.12 0.21 -0.04 3.68 4.04 2jmdA19 PRO 58 HD3 0.13 0.14 0.07 -0.04 3.65 3.95 2jmdA19 ASP 59 H -0.07 0.16 0.16 -0.55 8.40 8.10 2jmdA19 ASP 59 HA -0.09 0.08 0.37 -0.75 4.63 4.24 2jmdA19 ASP 59 HB2 -0.04 -0.03 0.16 -0.04 2.71 2.76 2jmdA19 ASP 59 HB3 -0.03 0.02 -0.03 -0.04 2.70 2.61 2jmdA19 ASN 60 H -0.15 0.11 -0.07 -0.55 8.53 7.88 2jmdA19 ASN 60 HA -0.13 0.21 0.79 -0.75 4.76 4.88 2jmdA19 ASN 60 HB2 -0.04 0.02 -0.10 -0.04 2.88 2.72 2jmdA19 ASN 60 HB3 -0.04 -0.04 -0.02 -0.04 2.79 2.65 2jmdA19 ASN 60 HD21 0.00 0.03 0.00 -0.04 7.03 7.03 2jmdA19 ASN 60 HD22 0.03 0.00 -0.01 -0.04 7.74 7.72 2jmdA19 PHE 61 H 0.10 0.19 0.03 -0.55 8.34 8.10 2jmdA19 PHE 61 HA 0.04 0.14 0.76 -0.75 4.62 4.80 2jmdA19 PHE 61 HB2 0.00 -0.03 0.16 -0.04 3.15 3.24 2jmdA19 PHE 61 HB3 0.02 0.03 -0.01 -0.04 3.06 3.06 2jmdA19 PHE 61 HD2 0.02 -0.02 0.02 -0.04 7.28 7.26 2jmdA19 PHE 61 HE2 0.08 0.04 0.01 -0.04 7.38 7.48 2jmdA19 PHE 61 HZ -0.52 0.01 -0.04 -0.04 7.32 6.73 2jmdA19 ALA 62 H 0.08 0.26 0.16 -0.55 8.40 8.35 2jmdA19 ALA 62 HA 0.06 0.08 0.67 -0.75 4.34 4.40 2jmdA19 ALA 62 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 2jmdA19 LYS 63 H 0.05 0.19 0.09 -0.55 8.42 8.20 2jmdA19 LYS 63 HA 0.05 0.16 0.26 -0.75 4.32 4.04 2jmdA19 LYS 63 HB2 0.04 0.06 0.04 -0.04 1.87 1.96 2jmdA19 LYS 63 HB3 0.03 -0.01 0.10 -0.04 1.79 1.87 2jmdA19 LYS 63 HG2 0.02 -0.01 0.04 -0.04 1.46 1.48 2jmdA19 LYS 63 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 2jmdA19 LYS 63 HD2 0.02 0.02 0.01 -0.04 1.69 1.69 2jmdA19 LYS 63 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 2jmdA19 LYS 63 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 2jmdA19 LYS 63 HE3 0.01 0.01 0.01 -0.04 2.99 2.97