============================================================================= 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 18.574 -16.573 -12.934 -99.200 -91.000 HIS 26 0.900 8.958 -8.363 -14.005 -99.200 -91.000 PHE 28 1.000 8.360 -12.264 -18.960 -99.200 -91.000 HIS 42 0.900 1.386 -4.249 -27.556 -99.200 -91.000 PHE 57 1.000 16.936 -4.597 -22.366 -99.200 -91.000 PHE 61 1.000 22.965 -5.651 -28.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmdA29 GLY 1 HA2 0.01 -0.02 0.14 -0.51 4.01 3.64 2jmdA29 GLY 1 HA3 0.02 -0.08 0.19 -0.51 4.01 3.63 2jmdA29 PRO 2 HA 0.01 0.09 0.36 -0.51 4.44 4.39 2jmdA29 PRO 2 HB2 0.01 0.03 -0.03 -0.04 2.28 2.24 2jmdA29 PRO 2 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 2jmdA29 PRO 2 HG2 0.01 -0.05 0.11 -0.04 2.03 2.06 2jmdA29 PRO 2 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2jmdA29 PRO 2 HD2 0.01 0.12 0.20 -0.04 3.68 3.97 2jmdA29 PRO 2 HD3 0.01 0.14 0.15 -0.04 3.65 3.90 2jmdA29 LEU 3 H 0.01 0.09 -0.09 -0.55 8.37 7.84 2jmdA29 LEU 3 HA 0.01 0.07 0.53 -0.75 4.35 4.21 2jmdA29 LEU 3 HB2 0.01 -0.03 0.08 -0.04 1.64 1.65 2jmdA29 LEU 3 HB3 0.02 0.02 0.05 -0.04 1.64 1.68 2jmdA29 LEU 3 HG 0.02 0.01 -0.19 -0.04 1.64 1.44 2jmdA29 LEU 3 HD13 0.01 -0.00 0.05 -0.04 0.93 0.95 2jmdA29 LEU 3 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2jmdA29 GLY 4 H 0.02 0.20 -0.23 -0.55 8.43 7.88 2jmdA29 GLY 4 HA2 0.01 0.11 0.25 -0.51 4.01 3.88 2jmdA29 GLY 4 HA3 0.03 -0.05 0.37 -0.51 4.01 3.84 2jmdA29 SER 5 H 0.01 0.07 0.14 -0.55 8.46 8.13 2jmdA29 SER 5 HA 0.02 0.39 0.91 -0.75 4.49 5.06 2jmdA29 SER 5 HB2 0.01 -0.05 0.11 -0.04 3.95 3.98 2jmdA29 SER 5 HB3 0.01 0.15 -0.02 -0.04 3.93 4.03 2jmdA29 LYS 6 H 0.01 0.02 -0.01 -0.55 8.42 7.89 2jmdA29 LYS 6 HA -0.10 0.10 0.68 -0.75 4.32 4.25 2jmdA29 LYS 6 HB2 -0.06 0.01 0.10 -0.04 1.87 1.88 2jmdA29 LYS 6 HB3 0.01 0.04 0.05 -0.04 1.79 1.84 2jmdA29 LYS 6 HG2 -0.62 0.01 -0.11 -0.04 1.46 0.70 2jmdA29 LYS 6 HG3 -0.27 -0.01 0.07 -0.04 1.46 1.21 2jmdA29 LYS 6 HD2 -0.10 0.01 0.01 -0.04 1.69 1.57 2jmdA29 LYS 6 HD3 -0.07 0.02 -0.03 -0.04 1.68 1.56 2jmdA29 LYS 6 HE2 -0.11 0.02 -0.01 -0.04 2.99 2.85 2jmdA29 LYS 6 HE3 -0.43 -0.01 -0.02 -0.04 2.99 2.49 2jmdA29 TYR 7 H -0.24 0.15 0.15 -0.55 8.29 7.80 2jmdA29 TYR 7 HA -0.05 -0.03 0.27 -0.75 4.56 3.99 2jmdA29 TYR 7 HB2 -0.02 0.31 0.25 -0.04 3.06 3.56 2jmdA29 TYR 7 HB3 -0.02 -0.07 0.19 -0.04 2.98 3.04 2jmdA29 TYR 7 HD2 -0.03 0.05 -0.15 -0.04 7.15 6.98 2jmdA29 TYR 7 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.75 2jmdA29 GLU 8 H -0.00 0.30 -0.40 -0.55 8.60 7.96 2jmdA29 GLU 8 HA 0.04 -0.08 0.71 -0.75 4.29 4.20 2jmdA29 GLU 8 HB2 0.04 0.09 -0.33 -0.04 2.09 1.86 2jmdA29 GLU 8 HB3 0.02 0.22 -0.10 -0.04 1.99 2.09 2jmdA29 GLU 8 HG2 0.03 -0.11 -0.57 -0.04 2.34 1.66 2jmdA29 GLU 8 HG3 0.03 -0.07 -0.61 -0.04 2.34 1.65 2jmdA29 CYS 9 H 0.04 0.12 -0.30 -0.55 8.50 7.81 2jmdA29 CYS 9 HA 0.06 0.24 0.59 -0.75 4.58 4.71 2jmdA29 CYS 9 HB2 0.10 -0.08 0.17 -0.04 2.97 3.12 2jmdA29 CYS 9 HB3 0.08 0.14 0.33 -0.04 2.97 3.47 2jmdA29 PRO 10 HA 0.05 0.17 0.32 -0.51 4.44 4.48 2jmdA29 PRO 10 HB2 0.08 0.07 -0.01 -0.04 2.28 2.37 2jmdA29 PRO 10 HB3 0.05 0.12 0.12 -0.04 2.02 2.27 2jmdA29 PRO 10 HG2 0.32 -0.05 0.04 -0.04 2.03 2.30 2jmdA29 PRO 10 HG3 0.13 0.07 0.09 -0.04 2.03 2.28 2jmdA29 PRO 10 HD2 0.23 -0.06 0.31 -0.04 3.68 4.12 2jmdA29 PRO 10 HD3 -0.00 0.48 0.41 -0.04 3.65 4.49 2jmdA29 ILE 11 H 0.17 -0.03 -0.37 -0.55 8.25 7.47 2jmdA29 ILE 11 HA 0.02 0.20 0.48 -0.75 4.18 4.12 2jmdA29 ILE 11 HB 0.05 -0.22 0.05 -0.04 1.89 1.73 2jmdA29 ILE 11 HG12 -0.09 0.13 0.00 -0.04 1.49 1.49 2jmdA29 ILE 11 HG13 0.03 -0.06 -0.00 -0.04 1.21 1.14 2jmdA29 ILE 11 HG23 -0.04 0.06 -0.09 -0.04 0.93 0.82 2jmdA29 ILE 11 HD13 -0.37 0.03 -0.15 -0.04 0.88 0.34 2jmdA29 CYS 12 H 0.06 0.03 -0.13 -0.55 8.50 7.91 2jmdA29 CYS 12 HA 0.02 0.29 0.80 -0.75 4.58 4.93 2jmdA29 CYS 12 HB2 0.02 0.08 0.10 -0.04 2.97 3.13 2jmdA29 CYS 12 HB3 0.02 -0.04 0.02 -0.04 2.97 2.93 2jmdA29 LEU 13 H 0.04 0.28 -0.01 -0.55 8.37 8.13 2jmdA29 LEU 13 HA 0.03 0.06 0.17 -0.75 4.35 3.85 2jmdA29 LEU 13 HB2 0.02 0.15 -0.02 -0.04 1.64 1.74 2jmdA29 LEU 13 HB3 0.02 0.02 0.19 -0.04 1.64 1.83 2jmdA29 LEU 13 HG 0.02 -0.02 -0.01 -0.04 1.64 1.59 2jmdA29 LEU 13 HD13 0.02 -0.04 -0.31 -0.04 0.93 0.56 2jmdA29 LEU 13 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 2jmdA29 MET 14 H 0.03 -0.12 -0.37 -0.55 8.47 7.47 2jmdA29 MET 14 HA 0.02 0.29 0.95 -0.75 4.52 5.02 2jmdA29 MET 14 HB2 0.02 -0.19 0.12 -0.04 2.15 2.06 2jmdA29 MET 14 HB3 0.02 0.01 -0.01 -0.04 2.03 2.00 2jmdA29 MET 14 HG2 0.01 0.09 -0.05 -0.04 2.63 2.65 2jmdA29 MET 14 HG3 0.02 0.13 -0.15 -0.04 2.56 2.52 2jmdA29 MET 14 HE3 0.02 -0.03 0.01 -0.04 2.10 2.06 2jmdA29 ALA 15 H 0.03 0.15 0.23 -0.55 8.40 8.26 2jmdA29 ALA 15 HA 0.04 0.16 0.38 -0.75 4.34 4.17 2jmdA29 ALA 15 HB3 0.02 0.08 -0.01 -0.04 1.41 1.46 2jmdA29 LEU 16 H 0.04 0.44 0.15 -0.55 8.37 8.45 2jmdA29 LEU 16 HA 0.05 -0.05 0.90 -0.75 4.35 4.49 2jmdA29 LEU 16 HB2 0.05 0.15 0.16 -0.04 1.64 1.96 2jmdA29 LEU 16 HB3 0.04 -0.16 0.00 -0.04 1.64 1.48 2jmdA29 LEU 16 HG 0.05 0.46 -0.32 -0.04 1.64 1.78 2jmdA29 LEU 16 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.82 2jmdA29 LEU 16 HD23 -0.02 -0.00 -0.41 -0.04 0.89 0.41 2jmdA29 ARG 17 H 0.04 0.08 0.11 -0.55 8.46 8.15 2jmdA29 ARG 17 HA 0.02 0.24 0.44 -0.75 4.34 4.29 2jmdA29 ARG 17 HB2 0.02 0.07 0.08 -0.04 1.90 2.03 2jmdA29 ARG 17 HB3 0.03 -0.23 0.18 -0.04 1.80 1.74 2jmdA29 ARG 17 HG2 0.02 0.01 -0.00 -0.04 1.67 1.66 2jmdA29 ARG 17 HG3 0.02 0.02 -0.18 -0.04 1.67 1.50 2jmdA29 ARG 17 HD2 0.02 0.06 0.11 -0.04 3.22 3.36 2jmdA29 ARG 17 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 2jmdA29 GLU 18 H 0.04 -0.19 0.15 -0.55 8.60 8.06 2jmdA29 GLU 18 HA 0.03 0.36 0.91 -0.75 4.29 4.83 2jmdA29 GLU 18 HB2 0.04 -0.36 0.13 -0.04 2.09 1.86 2jmdA29 GLU 18 HB3 0.03 0.15 0.07 -0.04 1.99 2.21 2jmdA29 GLU 18 HG2 0.02 -0.13 -0.10 -0.04 2.34 2.10 2jmdA29 GLU 18 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 2jmdA29 ALA 19 H 0.04 -0.24 -0.10 -0.55 8.40 7.55 2jmdA29 ALA 19 HA 0.03 0.05 0.35 -0.75 4.34 4.01 2jmdA29 ALA 19 HB3 0.04 0.07 0.04 -0.04 1.41 1.52 2jmdA29 VAL 20 H 0.03 0.63 0.21 -0.55 8.24 8.56 2jmdA29 VAL 20 HA -0.03 0.25 1.09 -0.75 4.13 4.69 2jmdA29 VAL 20 HB -0.02 0.15 -0.17 -0.04 2.12 2.03 2jmdA29 VAL 20 HG13 0.04 -0.03 -0.33 -0.04 0.97 0.62 2jmdA29 VAL 20 HG23 0.08 -0.04 -0.30 -0.04 0.95 0.64 2jmdA29 GLN 21 H -0.26 0.57 0.20 -0.55 8.47 8.43 2jmdA29 GLN 21 HA -0.18 -0.00 0.62 -0.75 4.36 4.04 2jmdA29 GLN 21 HB2 -0.15 -0.07 -0.02 -0.04 2.15 1.87 2jmdA29 GLN 21 HB3 -0.72 0.15 0.02 -0.04 2.02 1.44 2jmdA29 GLN 21 HG2 0.03 0.03 -0.08 -0.04 2.40 2.33 2jmdA29 GLN 21 HG3 -0.28 0.14 -0.27 -0.04 2.39 1.93 2jmdA29 GLN 21 HE21 0.01 0.07 -0.06 -0.04 6.97 6.94 2jmdA29 GLN 21 HE22 -0.08 -0.03 -0.10 -0.04 7.69 7.44 2jmdA29 THR 22 H -0.09 0.22 0.25 -0.55 8.28 8.10 2jmdA29 THR 22 HA -0.08 0.28 0.80 -0.75 4.39 4.63 2jmdA29 THR 22 HB 0.12 -0.04 0.10 -0.04 4.32 4.46 2jmdA29 THR 22 HG23 0.22 0.04 -0.03 -0.04 1.22 1.40 2jmdA29 PRO 23 HA 0.19 0.15 0.35 -0.51 4.44 4.62 2jmdA29 PRO 23 HB2 0.09 0.05 -0.00 -0.04 2.28 2.38 2jmdA29 PRO 23 HB3 0.14 0.09 0.12 -0.04 2.02 2.34 2jmdA29 PRO 23 HG2 0.09 -0.01 0.08 -0.04 2.03 2.15 2jmdA29 PRO 23 HG3 0.09 0.03 0.10 -0.04 2.03 2.21 2jmdA29 PRO 23 HD2 0.08 -0.01 0.19 -0.04 3.68 3.89 2jmdA29 PRO 23 HD3 0.12 0.38 0.09 -0.04 3.65 4.20 2jmdA29 CYS 24 H 0.11 0.01 -0.27 -0.55 8.50 7.80 2jmdA29 CYS 24 HA 0.07 0.19 0.55 -0.75 4.58 4.64 2jmdA29 CYS 24 HB2 0.20 0.05 -0.02 -0.04 2.97 3.16 2jmdA29 CYS 24 HB3 0.11 0.03 0.01 -0.04 2.97 3.08 2jmdA29 GLY 25 H 0.07 -0.02 -0.32 -0.55 8.43 7.61 2jmdA29 GLY 25 HA2 -0.07 0.10 0.22 -0.51 4.01 3.75 2jmdA29 GLY 25 HA3 -0.14 0.24 0.85 -0.51 4.01 4.45 2jmdA29 HIS 26 H 0.05 0.02 0.16 -0.55 8.41 8.10 2jmdA29 HIS 26 HA -0.22 0.23 0.86 -0.75 4.63 4.75 2jmdA29 HIS 26 HB2 0.07 -0.09 0.04 -0.04 3.26 3.24 2jmdA29 HIS 26 HB3 -0.42 0.05 0.01 -0.04 3.20 2.79 2jmdA29 HIS 26 HD2 -0.08 0.03 -0.01 -0.04 6.97 6.87 2jmdA29 HIS 26 HE1 0.02 0.07 -0.15 -0.04 7.75 7.64 2jmdA29 ARG 27 H -0.33 0.20 0.12 -0.55 8.46 7.91 2jmdA29 ARG 27 HA -0.16 0.48 1.08 -0.75 4.34 4.98 2jmdA29 ARG 27 HB2 -0.16 -0.01 0.04 -0.04 1.90 1.73 2jmdA29 ARG 27 HB3 -0.09 -0.05 -0.13 -0.04 1.80 1.49 2jmdA29 ARG 27 HG2 -0.11 0.03 -0.35 -0.04 1.67 1.20 2jmdA29 ARG 27 HG3 -0.14 -0.06 -0.29 -0.04 1.67 1.14 2jmdA29 ARG 27 HD2 -0.01 -0.03 -0.11 -0.04 3.22 3.03 2jmdA29 ARG 27 HD3 -0.03 0.08 -0.10 -0.04 3.22 3.13 2jmdA29 PHE 28 H 0.03 0.63 0.31 -0.55 8.34 8.76 2jmdA29 PHE 28 HA 0.00 0.16 0.82 -0.75 4.62 4.85 2jmdA29 PHE 28 HB2 -0.02 0.10 0.04 -0.04 3.15 3.23 2jmdA29 PHE 28 HB3 -0.01 -0.20 0.23 -0.04 3.06 3.05 2jmdA29 PHE 28 HD2 -0.01 -0.02 -0.03 -0.04 7.28 7.18 2jmdA29 PHE 28 HE2 -0.02 0.02 -0.05 -0.04 7.38 7.29 2jmdA29 PHE 28 HZ -0.12 -0.07 -0.04 -0.04 7.32 7.05 2jmdA29 CYS 29 H 0.20 0.16 0.29 -0.55 8.50 8.60 2jmdA29 CYS 29 HA 0.07 0.01 1.03 -0.75 4.58 4.93 2jmdA29 CYS 29 HB2 0.06 -0.06 0.23 -0.04 2.97 3.16 2jmdA29 CYS 29 HB3 0.04 0.06 0.25 -0.04 2.97 3.28 2jmdA29 LYS 30 H 0.04 0.17 0.17 -0.55 8.42 8.25 2jmdA29 LYS 30 HA 0.04 0.16 0.20 -0.75 4.32 3.96 2jmdA29 LYS 30 HB2 0.04 0.04 0.03 -0.04 1.87 1.93 2jmdA29 LYS 30 HB3 0.03 0.03 0.05 -0.04 1.79 1.85 2jmdA29 LYS 30 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 2jmdA29 LYS 30 HG3 0.03 0.04 0.02 -0.04 1.46 1.52 2jmdA29 LYS 30 HD2 0.03 0.03 -0.04 -0.04 1.69 1.67 2jmdA29 LYS 30 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.63 2jmdA29 LYS 30 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2jmdA29 LYS 30 HE3 0.04 0.06 -0.04 -0.04 2.99 3.01 2jmdA29 ALA 31 H 0.02 -0.12 -0.41 -0.55 8.40 7.34 2jmdA29 ALA 31 HA -0.00 0.30 0.90 -0.75 4.34 4.79 2jmdA29 ALA 31 HB3 0.01 0.04 -0.00 -0.04 1.41 1.41 2jmdA29 CYS 32 H 0.02 -0.11 -0.12 -0.55 8.50 7.73 2jmdA29 CYS 32 HA -0.02 0.27 0.60 -0.75 4.58 4.67 2jmdA29 CYS 32 HB2 0.04 -0.14 0.22 -0.04 2.97 3.05 2jmdA29 CYS 32 HB3 -0.00 0.09 0.04 -0.04 2.97 3.05 2jmdA29 ILE 33 H -0.03 0.42 0.04 -0.55 8.25 8.13 2jmdA29 ILE 33 HA -0.32 0.13 0.41 -0.75 4.18 3.65 2jmdA29 ILE 33 HB -0.20 -0.08 0.06 -0.04 1.89 1.63 2jmdA29 ILE 33 HG12 -0.09 0.05 -0.10 -0.04 1.49 1.30 2jmdA29 ILE 33 HG13 -0.15 0.03 -0.21 -0.04 1.21 0.85 2jmdA29 ILE 33 HG23 0.01 0.08 -0.09 -0.04 0.93 0.90 2jmdA29 ILE 33 HD13 -0.82 -0.00 0.01 -0.04 0.88 0.03 2jmdA29 ILE 34 H -0.04 0.12 -0.41 -0.55 8.25 7.37 2jmdA29 ILE 34 HA -0.04 0.07 0.33 -0.75 4.18 3.79 2jmdA29 ILE 34 HB -0.01 0.04 0.10 -0.04 1.89 1.98 2jmdA29 ILE 34 HG12 0.01 -0.03 0.01 -0.04 1.49 1.45 2jmdA29 ILE 34 HG13 0.00 -0.06 0.04 -0.04 1.21 1.15 2jmdA29 ILE 34 HG23 -0.00 0.01 -0.10 -0.04 0.93 0.79 2jmdA29 ILE 34 HD13 0.02 0.03 0.06 -0.04 0.88 0.95 2jmdA29 LYS 35 H -0.05 0.24 -0.46 -0.55 8.42 7.60 2jmdA29 LYS 35 HA -0.05 0.09 0.24 -0.75 4.32 3.84 2jmdA29 LYS 35 HB2 -0.03 -0.00 0.10 -0.04 1.87 1.90 2jmdA29 LYS 35 HB3 -0.04 0.09 0.11 -0.04 1.79 1.91 2jmdA29 LYS 35 HG2 -0.03 -0.01 0.04 -0.04 1.46 1.43 2jmdA29 LYS 35 HG3 -0.04 0.01 0.11 -0.04 1.46 1.50 2jmdA29 LYS 35 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.64 2jmdA29 LYS 35 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.61 2jmdA29 LYS 35 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96 2jmdA29 LYS 35 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.94 2jmdA29 SER 36 H -0.11 0.19 -0.71 -0.55 8.46 7.28 2jmdA29 SER 36 HA -0.10 0.20 1.06 -0.75 4.49 4.89 2jmdA29 SER 36 HB2 -0.14 -0.02 0.17 -0.04 3.95 3.92 2jmdA29 SER 36 HB3 -0.11 0.02 0.07 -0.04 3.93 3.86 2jmdA29 ILE 37 H -0.14 0.27 -0.03 -0.55 8.25 7.80 2jmdA29 ILE 37 HA -0.20 0.52 0.95 -0.75 4.18 4.70 2jmdA29 ILE 37 HB -0.12 -0.05 0.11 -0.04 1.89 1.79 2jmdA29 ILE 37 HG12 -0.09 0.26 0.16 -0.04 1.49 1.78 2jmdA29 ILE 37 HG13 -0.09 0.01 -0.13 -0.04 1.21 0.96 2jmdA29 ILE 37 HG23 -0.13 0.08 -0.08 -0.04 0.93 0.76 2jmdA29 ILE 37 HD13 0.04 -0.04 -0.27 -0.04 0.88 0.56 2jmdA29 ARG 38 H -0.17 0.43 0.06 -0.55 8.46 8.22 2jmdA29 ARG 38 HA -0.51 0.25 0.93 -0.75 4.34 4.26 2jmdA29 ARG 38 HB2 -0.02 -0.00 0.14 -0.04 1.90 1.98 2jmdA29 ARG 38 HB3 -0.02 -0.07 0.01 -0.04 1.80 1.68 2jmdA29 ARG 38 HG2 -0.06 0.37 0.02 -0.04 1.67 1.97 2jmdA29 ARG 38 HG3 -0.04 0.01 -0.17 -0.04 1.67 1.42 2jmdA29 ARG 38 HD2 0.03 -0.06 -0.02 -0.04 3.22 3.13 2jmdA29 ARG 38 HD3 -0.00 -0.04 -0.09 -0.04 3.22 3.05 2jmdA29 ASP 39 H -0.15 -0.05 -0.61 -0.55 8.40 7.05 2jmdA29 ASP 39 HA -0.06 0.20 0.83 -0.75 4.63 4.85 2jmdA29 ASP 39 HB2 -0.06 -0.04 -0.04 -0.04 2.71 2.53 2jmdA29 ASP 39 HB3 -0.07 0.07 0.06 -0.04 2.70 2.72 2jmdA29 ALA 40 H -0.10 0.14 -0.09 -0.55 8.40 7.80 2jmdA29 ALA 40 HA -0.05 0.11 0.67 -0.75 4.34 4.32 2jmdA29 ALA 40 HB3 -0.07 0.03 0.19 -0.04 1.41 1.52 2jmdA29 GLY 41 H -0.12 0.42 0.24 -0.55 8.43 8.42 2jmdA29 GLY 41 HA2 -0.07 0.10 0.34 -0.51 4.01 3.87 2jmdA29 GLY 41 HA3 -0.04 0.03 0.27 -0.51 4.01 3.75 2jmdA29 HIS 42 H 0.06 0.11 0.09 -0.55 8.41 8.13 2jmdA29 HIS 42 HA -0.03 0.15 0.79 -0.75 4.63 4.79 2jmdA29 HIS 42 HB2 -0.01 -0.07 0.24 -0.04 3.26 3.38 2jmdA29 HIS 42 HB3 -0.01 0.15 0.27 -0.04 3.20 3.57 2jmdA29 HIS 42 HD2 -0.01 -0.08 0.04 -0.04 6.97 6.87 2jmdA29 HIS 42 HE1 -0.01 0.00 0.03 -0.04 7.75 7.73 2jmdA29 LYS 43 H -0.05 0.81 0.20 -0.55 8.42 8.82 2jmdA29 LYS 43 HA 0.01 0.09 0.73 -0.75 4.32 4.39 2jmdA29 LYS 43 HB2 -0.01 0.01 -0.29 -0.04 1.87 1.54 2jmdA29 LYS 43 HB3 0.00 -0.00 -0.34 -0.04 1.79 1.41 2jmdA29 LYS 43 HG2 -0.04 -0.03 -0.25 -0.04 1.46 1.10 2jmdA29 LYS 43 HG3 -0.05 -0.01 -0.44 -0.04 1.46 0.92 2jmdA29 LYS 43 HD2 -0.03 0.01 -0.16 -0.04 1.69 1.47 2jmdA29 LYS 43 HD3 -0.02 0.05 -0.17 -0.04 1.68 1.51 2jmdA29 LYS 43 HE2 -0.02 -0.03 -0.17 -0.04 2.99 2.74 2jmdA29 LYS 43 HE3 -0.01 0.02 -0.11 -0.04 2.99 2.85 2jmdA29 CYS 44 H -0.03 0.50 0.14 -0.55 8.50 8.57 2jmdA29 CYS 44 HA -0.16 0.20 0.66 -0.75 4.58 4.53 2jmdA29 CYS 44 HB2 -0.05 -0.08 0.03 -0.04 2.97 2.83 2jmdA29 CYS 44 HB3 -0.01 0.05 0.05 -0.04 2.97 3.02 2jmdA29 PRO 45 HA -0.07 0.15 0.22 -0.51 4.44 4.23 2jmdA29 PRO 45 HB2 -0.05 0.07 -0.03 -0.04 2.28 2.23 2jmdA29 PRO 45 HB3 -0.10 0.10 0.11 -0.04 2.02 2.09 2jmdA29 PRO 45 HG2 -0.14 -0.04 0.04 -0.04 2.03 1.84 2jmdA29 PRO 45 HG3 -0.24 0.05 0.07 -0.04 2.03 1.86 2jmdA29 PRO 45 HD2 -0.41 -0.02 0.22 -0.04 3.68 3.42 2jmdA29 PRO 45 HD3 -0.24 0.31 0.24 -0.04 3.65 3.93 2jmdA29 VAL 46 H -0.04 -0.04 -0.45 -0.55 8.24 7.16 2jmdA29 VAL 46 HA -0.01 0.16 0.46 -0.75 4.13 3.99 2jmdA29 VAL 46 HB -0.31 -0.18 0.09 -0.04 2.12 1.69 2jmdA29 VAL 46 HG13 0.00 0.03 -0.11 -0.04 0.97 0.86 2jmdA29 VAL 46 HG23 0.17 0.00 -0.00 -0.04 0.95 1.07 2jmdA29 ASP 47 H -0.19 -0.03 -0.03 -0.55 8.40 7.61 2jmdA29 ASP 47 HA -0.02 0.25 0.57 -0.75 4.63 4.67 2jmdA29 ASP 47 HB2 0.04 0.06 0.08 -0.04 2.71 2.84 2jmdA29 ASP 47 HB3 0.03 0.03 -0.03 -0.04 2.70 2.69 2jmdA29 ASN 48 H -0.05 0.30 -0.22 -0.55 8.53 8.02 2jmdA29 ASN 48 HA -0.03 0.13 0.18 -0.75 4.76 4.29 2jmdA29 ASN 48 HB2 -0.01 0.13 -0.27 -0.04 2.88 2.69 2jmdA29 ASN 48 HB3 -0.01 -0.05 0.11 -0.04 2.79 2.80 2jmdA29 ASN 48 HD21 -0.01 -0.02 -0.13 -0.04 7.03 6.83 2jmdA29 ASN 48 HD22 -0.01 0.02 -0.09 -0.04 7.74 7.62 2jmdA29 GLU 49 H -0.01 -0.08 -0.22 -0.55 8.60 7.73 2jmdA29 GLU 49 HA 0.02 0.22 0.77 -0.75 4.29 4.54 2jmdA29 GLU 49 HB2 0.04 -0.15 -0.02 -0.04 2.09 1.92 2jmdA29 GLU 49 HB3 0.04 0.07 -0.01 -0.04 1.99 2.06 2jmdA29 GLU 49 HG2 0.04 0.06 -0.17 -0.04 2.34 2.22 2jmdA29 GLU 49 HG3 0.07 -0.01 -0.03 -0.04 2.34 2.33 2jmdA29 ILE 50 H 0.02 0.14 0.14 -0.55 8.25 8.00 2jmdA29 ILE 50 HA 0.03 0.23 0.62 -0.75 4.18 4.31 2jmdA29 ILE 50 HB 0.02 -0.05 0.16 -0.04 1.89 1.98 2jmdA29 ILE 50 HG12 0.02 -0.01 0.04 -0.04 1.49 1.50 2jmdA29 ILE 50 HG13 0.02 0.07 0.03 -0.04 1.21 1.29 2jmdA29 ILE 50 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 2jmdA29 ILE 50 HD13 0.02 -0.01 0.09 -0.04 0.88 0.93 2jmdA29 LEU 51 H 0.05 0.70 0.03 -0.55 8.37 8.61 2jmdA29 LEU 51 HA 0.05 0.12 0.83 -0.75 4.35 4.60 2jmdA29 LEU 51 HB2 0.01 -0.05 -0.19 -0.04 1.64 1.38 2jmdA29 LEU 51 HB3 0.02 0.02 -0.24 -0.04 1.64 1.39 2jmdA29 LEU 51 HG -0.02 -0.05 -0.17 -0.04 1.64 1.36 2jmdA29 LEU 51 HD13 0.04 0.01 -0.32 -0.04 0.93 0.62 2jmdA29 LEU 51 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.88 2jmdA29 LEU 52 H 0.06 0.19 0.12 -0.55 8.37 8.19 2jmdA29 LEU 52 HA 0.03 0.24 0.92 -0.75 4.35 4.79 2jmdA29 LEU 52 HB2 0.03 -0.01 0.08 -0.04 1.64 1.70 2jmdA29 LEU 52 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.58 2jmdA29 LEU 52 HG -0.01 0.03 -0.03 -0.04 1.64 1.59 2jmdA29 LEU 52 HD13 -0.07 0.05 -0.14 -0.04 0.93 0.73 2jmdA29 LEU 52 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.72 2jmdA29 GLU 53 H 0.05 0.23 0.14 -0.55 8.60 8.47 2jmdA29 GLU 53 HA 0.07 0.08 0.25 -0.75 4.29 3.93 2jmdA29 GLU 53 HB2 0.05 -0.02 0.13 -0.04 2.09 2.21 2jmdA29 GLU 53 HB3 0.06 0.05 0.01 -0.04 1.99 2.07 2jmdA29 GLU 53 HG2 0.09 -0.02 -0.01 -0.04 2.34 2.36 2jmdA29 GLU 53 HG3 0.27 0.02 0.03 -0.04 2.34 2.62 2jmdA29 ASN 54 H 0.03 0.04 -0.11 -0.55 8.53 7.95 2jmdA29 ASN 54 HA 0.05 0.13 0.41 -0.75 4.76 4.60 2jmdA29 ASN 54 HB2 0.02 -0.01 0.08 -0.04 2.88 2.94 2jmdA29 ASN 54 HB3 0.03 -0.05 0.02 -0.04 2.79 2.75 2jmdA29 ASN 54 HD21 0.03 -0.03 0.04 -0.04 7.03 7.03 2jmdA29 ASN 54 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 2jmdA29 GLN 55 H 0.07 0.05 -0.56 -0.55 8.47 7.49 2jmdA29 GLN 55 HA 0.14 0.11 0.36 -0.75 4.36 4.22 2jmdA29 GLN 55 HB2 0.09 0.07 0.09 -0.04 2.15 2.36 2jmdA29 GLN 55 HB3 0.14 -0.01 0.13 -0.04 2.02 2.24 2jmdA29 GLN 55 HG2 0.05 -0.13 -0.03 -0.04 2.40 2.25 2jmdA29 GLN 55 HG3 0.06 -0.02 0.04 -0.04 2.39 2.43 2jmdA29 GLN 55 HE21 0.03 0.03 -0.05 -0.04 6.97 6.95 2jmdA29 GLN 55 HE22 0.03 -0.06 -0.06 -0.04 7.69 7.56 2jmdA29 LEU 56 H 0.10 0.21 -0.59 -0.55 8.37 7.54 2jmdA29 LEU 56 HA -0.01 0.10 0.55 -0.75 4.35 4.23 2jmdA29 LEU 56 HB2 0.07 0.16 0.08 -0.04 1.64 1.91 2jmdA29 LEU 56 HB3 0.03 -0.11 -0.08 -0.04 1.64 1.43 2jmdA29 LEU 56 HG 0.05 0.08 -0.01 -0.04 1.64 1.72 2jmdA29 LEU 56 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 2jmdA29 LEU 56 HD23 0.03 -0.03 -0.15 -0.04 0.89 0.70 2jmdA29 PHE 57 H -0.29 0.41 0.23 -0.55 8.34 8.14 2jmdA29 PHE 57 HA 0.11 0.10 0.62 -0.75 4.62 4.69 2jmdA29 PHE 57 HB2 0.15 0.09 0.08 -0.04 3.15 3.43 2jmdA29 PHE 57 HB3 0.10 0.08 -0.12 -0.04 3.06 3.08 2jmdA29 PHE 57 HD2 0.05 0.29 -0.18 -0.04 7.28 7.40 2jmdA29 PHE 57 HE2 0.02 -0.04 -0.10 -0.04 7.38 7.21 2jmdA29 PHE 57 HZ 0.01 -0.04 -0.15 -0.04 7.32 7.10 2jmdA29 PRO 58 HA 0.08 0.15 0.63 -0.51 4.44 4.79 2jmdA29 PRO 58 HB2 0.25 -0.20 0.12 -0.04 2.28 2.40 2jmdA29 PRO 58 HB3 0.12 0.10 0.20 -0.04 2.02 2.40 2jmdA29 PRO 58 HG2 0.14 0.04 0.11 -0.04 2.03 2.28 2jmdA29 PRO 58 HG3 0.10 0.01 0.09 -0.04 2.03 2.19 2jmdA29 PRO 58 HD2 0.48 0.19 0.22 -0.04 3.68 4.53 2jmdA29 PRO 58 HD3 0.23 0.15 0.20 -0.04 3.65 4.18 2jmdA29 ASP 59 H 0.06 0.82 0.46 -0.55 8.40 9.20 2jmdA29 ASP 59 HA 0.09 0.09 0.45 -0.75 4.63 4.50 2jmdA29 ASP 59 HB2 0.02 -0.10 -0.00 -0.04 2.71 2.59 2jmdA29 ASP 59 HB3 0.05 -0.01 0.14 -0.04 2.70 2.84 2jmdA29 ASN 60 H 0.10 0.08 -0.02 -0.55 8.53 8.14 2jmdA29 ASN 60 HA 0.07 0.08 0.43 -0.75 4.76 4.59 2jmdA29 ASN 60 HB2 0.07 -0.01 0.10 -0.04 2.88 3.00 2jmdA29 ASN 60 HB3 0.11 -0.03 0.08 -0.04 2.79 2.91 2jmdA29 ASN 60 HD21 0.08 -0.01 -0.03 -0.04 7.03 7.02 2jmdA29 ASN 60 HD22 0.07 -0.01 -0.03 -0.04 7.74 7.73 2jmdA29 PHE 61 H 0.25 -0.03 -0.37 -0.55 8.34 7.64 2jmdA29 PHE 61 HA 0.04 0.06 0.53 -0.75 4.62 4.50 2jmdA29 PHE 61 HB2 0.05 -0.06 0.03 -0.04 3.15 3.13 2jmdA29 PHE 61 HB3 0.09 -0.01 0.13 -0.04 3.06 3.22 2jmdA29 PHE 61 HD2 0.05 -0.02 -0.03 -0.04 7.28 7.24 2jmdA29 PHE 61 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.27 2jmdA29 PHE 61 HZ -0.00 -0.03 -0.07 -0.04 7.32 7.17 2jmdA29 ALA 62 H -0.31 0.18 0.25 -0.55 8.40 7.98 2jmdA29 ALA 62 HA -0.36 0.23 0.90 -0.75 4.34 4.36 2jmdA29 ALA 62 HB3 -0.14 0.01 0.01 -0.04 1.41 1.25 2jmdA29 LYS 63 H -0.39 0.22 0.04 -0.55 8.42 7.73 2jmdA29 LYS 63 HA -0.28 0.22 0.59 -0.75 4.32 4.10 2jmdA29 LYS 63 HB2 -0.12 -0.00 0.04 -0.04 1.87 1.75 2jmdA29 LYS 63 HB3 -0.40 0.07 -0.17 -0.04 1.79 1.25 2jmdA29 LYS 63 HG2 -0.38 0.02 -0.06 -0.04 1.46 0.99 2jmdA29 LYS 63 HG3 -0.22 -0.00 0.02 -0.04 1.46 1.22 2jmdA29 LYS 63 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2jmdA29 LYS 63 HD3 0.12 0.01 -0.08 -0.04 1.68 1.70 2jmdA29 LYS 63 HE2 -0.12 -0.03 -0.02 -0.04 2.99 2.79 2jmdA29 LYS 63 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95