============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 15 0.840 216.961 -0.822 -0.570 -99.200 -91.000 PHE 40 1.000 225.639 1.318 15.326 -99.200 -91.000 PHE 48 1.000 225.557 -1.931 10.535 -99.200 -91.000 TYR 58 0.840 228.358 6.292 -6.841 -99.200 -91.000 HIS 69 0.900 225.973 10.101 8.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwlA5 GLY 19 HA2 -0.01 -0.08 0.19 -0.51 4.01 3.60 2jwlA5 GLY 19 HA3 -0.01 -0.03 0.09 -0.51 4.01 3.55 2jwlA5 SER 20 H -0.01 0.03 0.04 -0.55 8.46 7.97 2jwlA5 SER 20 HA -0.01 0.20 0.78 -0.75 4.49 4.71 2jwlA5 SER 20 HB2 -0.01 0.04 0.02 -0.04 3.95 3.95 2jwlA5 SER 20 HB3 -0.01 0.03 0.05 -0.04 3.93 3.96 2jwlA5 VAL 21 H -0.03 0.06 0.01 -0.55 8.24 7.74 2jwlA5 VAL 21 HA -0.02 0.17 0.58 -0.75 4.13 4.11 2jwlA5 VAL 21 HB -0.03 -0.07 0.19 -0.04 2.12 2.17 2jwlA5 VAL 21 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.85 2jwlA5 VAL 21 HG23 -0.01 0.03 -0.28 -0.04 0.95 0.64 2jwlA5 PRO 22 HA -0.11 0.01 0.40 -0.51 4.44 4.23 2jwlA5 PRO 22 HB2 -0.06 -0.03 -0.17 -0.04 2.28 1.98 2jwlA5 PRO 22 HB3 -0.08 0.17 0.07 -0.04 2.02 2.14 2jwlA5 PRO 22 HG2 -0.03 0.04 -0.03 -0.04 2.03 1.97 2jwlA5 PRO 22 HG3 -0.04 0.02 0.03 -0.04 2.03 2.01 2jwlA5 PRO 22 HD2 -0.03 0.11 0.06 -0.04 3.68 3.78 2jwlA5 PRO 22 HD3 -0.03 0.13 -0.11 -0.04 3.65 3.61 2jwlA5 VAL 23 H -0.26 0.71 0.32 -0.55 8.24 8.46 2jwlA5 VAL 23 HA -0.12 0.26 1.09 -0.75 4.13 4.60 2jwlA5 VAL 23 HB -0.90 0.01 0.14 -0.04 2.12 1.32 2jwlA5 VAL 23 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 2jwlA5 VAL 23 HG23 -0.39 0.01 -0.07 -0.04 0.95 0.46 2jwlA5 ILE 24 H -0.03 0.69 0.34 -0.55 8.25 8.69 2jwlA5 ILE 24 HA 0.02 0.33 1.11 -0.75 4.18 4.89 2jwlA5 ILE 24 HB 0.00 -0.09 0.13 -0.04 1.89 1.89 2jwlA5 ILE 24 HG12 -0.00 -0.02 -0.14 -0.04 1.49 1.29 2jwlA5 ILE 24 HG13 -0.01 0.07 -0.27 -0.04 1.21 0.96 2jwlA5 ILE 24 HG23 0.02 0.00 -0.19 -0.04 0.93 0.73 2jwlA5 ILE 24 HD13 -0.03 0.03 -0.35 -0.04 0.88 0.49 2jwlA5 LEU 25 H 0.06 0.66 0.39 -0.55 8.37 8.92 2jwlA5 LEU 25 HA 0.06 0.26 1.17 -0.75 4.35 5.08 2jwlA5 LEU 25 HB2 0.08 0.02 -0.04 -0.04 1.64 1.66 2jwlA5 LEU 25 HB3 0.05 -0.03 0.14 -0.04 1.64 1.76 2jwlA5 LEU 25 HG 0.03 0.02 -0.01 -0.04 1.64 1.63 2jwlA5 LEU 25 HD13 -0.09 -0.00 -0.11 -0.04 0.93 0.69 2jwlA5 LEU 25 HD23 0.04 -0.02 -0.28 -0.04 0.89 0.60 2jwlA5 GLU 26 H 0.09 0.85 0.42 -0.55 8.60 9.41 2jwlA5 GLU 26 HA 0.07 0.35 1.07 -0.75 4.29 5.03 2jwlA5 GLU 26 HB2 0.06 -0.08 0.13 -0.04 2.09 2.15 2jwlA5 GLU 26 HB3 0.05 0.00 -0.10 -0.04 1.99 1.90 2jwlA5 GLU 26 HG2 0.04 0.01 -0.33 -0.04 2.34 2.03 2jwlA5 GLU 26 HG3 0.03 -0.01 -0.15 -0.04 2.34 2.17 2jwlA5 VAL 27 H 0.09 0.79 0.40 -0.55 8.24 8.97 2jwlA5 VAL 27 HA 0.16 0.12 0.77 -0.75 4.13 4.43 2jwlA5 VAL 27 HB 0.08 -0.12 0.34 -0.04 2.12 2.38 2jwlA5 VAL 27 HG13 0.04 -0.01 0.00 -0.04 0.97 0.97 2jwlA5 VAL 27 HG23 0.19 0.04 -0.06 -0.04 0.95 1.08 2jwlA5 ALA 28 H -0.06 0.43 0.28 -0.55 8.40 8.51 2jwlA5 ALA 28 HA -0.01 0.06 0.44 -0.75 4.34 4.07 2jwlA5 ALA 28 HB3 -0.04 -0.01 -0.05 -0.04 1.41 1.27 2jwlA5 GLY 29 H -0.15 0.18 -0.20 -0.55 8.43 7.72 2jwlA5 GLY 29 HA2 -0.05 0.12 0.29 -0.51 4.01 3.86 2jwlA5 GLY 29 HA3 -0.07 0.02 0.39 -0.51 4.01 3.83 2jwlA5 ILE 30 H -0.09 0.23 0.05 -0.55 8.25 7.90 2jwlA5 ILE 30 HA -0.07 0.17 0.94 -0.75 4.18 4.47 2jwlA5 ILE 30 HB -0.04 0.02 0.23 -0.04 1.89 2.07 2jwlA5 ILE 30 HG12 -0.03 -0.06 -0.07 -0.04 1.49 1.30 2jwlA5 ILE 30 HG13 -0.02 0.05 0.02 -0.04 1.21 1.22 2jwlA5 ILE 30 HG23 -0.01 0.01 -0.01 -0.04 0.93 0.88 2jwlA5 ILE 30 HD13 -0.01 0.03 -0.06 -0.04 0.88 0.79 2jwlA5 GLY 31 H -0.24 0.25 -0.03 -0.55 8.43 7.88 2jwlA5 GLY 31 HA2 -0.03 0.01 0.30 -0.51 4.01 3.78 2jwlA5 GLY 31 HA3 -0.06 0.21 0.73 -0.51 4.01 4.39 2jwlA5 LYS 32 H -0.39 -0.03 -0.39 -0.55 8.42 7.06 2jwlA5 LYS 32 HA -0.18 0.34 0.88 -0.75 4.32 4.60 2jwlA5 LYS 32 HB2 -0.15 -0.10 -0.09 -0.04 1.87 1.50 2jwlA5 LYS 32 HB3 -0.09 0.06 -0.01 -0.04 1.79 1.71 2jwlA5 LYS 32 HG2 -0.07 0.07 -0.10 -0.04 1.46 1.33 2jwlA5 LYS 32 HG3 -0.11 0.04 -0.33 -0.04 1.46 1.03 2jwlA5 LYS 32 HD2 -0.15 -0.27 -0.18 -0.04 1.69 1.05 2jwlA5 LYS 32 HD3 -0.08 0.10 -0.14 -0.04 1.68 1.52 2jwlA5 LYS 32 HE2 -0.07 0.36 -0.03 -0.04 2.99 3.21 2jwlA5 LYS 32 HE3 -0.06 -0.10 0.05 -0.04 2.99 2.84 2jwlA5 TYR 33 H 0.03 0.59 0.27 -0.55 8.29 8.63 2jwlA5 TYR 33 HA 0.01 0.16 1.11 -0.75 4.56 5.09 2jwlA5 TYR 33 HB2 0.02 -0.01 -0.13 -0.04 3.06 2.90 2jwlA5 TYR 33 HB3 0.02 0.09 0.04 -0.04 2.98 3.09 2jwlA5 TYR 33 HD2 0.01 0.09 -0.27 -0.04 7.15 6.94 2jwlA5 TYR 33 HE2 0.01 -0.01 -0.13 -0.04 6.85 6.68 2jwlA5 ALA 34 H 0.15 0.65 0.43 -0.55 8.40 9.08 2jwlA5 ALA 34 HA 0.06 0.25 1.10 -0.75 4.34 5.01 2jwlA5 ALA 34 HB3 0.04 -0.01 0.05 -0.04 1.41 1.44 2jwlA5 ILE 35 H 0.05 0.65 0.39 -0.55 8.25 8.79 2jwlA5 ILE 35 HA 0.05 0.40 1.24 -0.75 4.18 5.11 2jwlA5 ILE 35 HB 0.05 0.09 0.02 -0.04 1.89 2.00 2jwlA5 ILE 35 HG12 0.04 -0.05 0.04 -0.04 1.49 1.48 2jwlA5 ILE 35 HG13 0.03 -0.01 -0.07 -0.04 1.21 1.13 2jwlA5 ILE 35 HG23 0.05 0.02 -0.28 -0.04 0.93 0.68 2jwlA5 ILE 35 HD13 0.04 0.01 -0.10 -0.04 0.88 0.78 2jwlA5 SER 36 H 0.02 0.84 0.36 -0.55 8.46 9.13 2jwlA5 SER 36 HA 0.01 0.36 1.10 -0.75 4.49 5.20 2jwlA5 SER 36 HB2 0.01 -0.04 -0.06 -0.04 3.95 3.81 2jwlA5 SER 36 HB3 -0.00 -0.05 0.09 -0.04 3.93 3.93 2jwlA5 ILE 37 H 0.00 0.87 0.25 -0.55 8.25 8.82 2jwlA5 ILE 37 HA -0.03 0.17 0.95 -0.75 4.18 4.52 2jwlA5 ILE 37 HB 0.00 0.02 0.17 -0.04 1.89 2.04 2jwlA5 ILE 37 HG12 0.01 0.05 -0.09 -0.04 1.49 1.42 2jwlA5 ILE 37 HG13 0.01 -0.12 -0.43 -0.04 1.21 0.63 2jwlA5 ILE 37 HG23 -0.01 0.01 -0.06 -0.04 0.93 0.83 2jwlA5 ILE 37 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.78 2jwlA5 GLY 38 H -0.04 0.49 0.15 -0.55 8.43 8.48 2jwlA5 GLY 38 HA2 -0.02 0.11 0.36 -0.51 4.01 3.94 2jwlA5 GLY 38 HA3 -0.02 0.03 0.41 -0.51 4.01 3.93 2jwlA5 GLY 39 H -0.01 0.11 -0.36 -0.55 8.43 7.62 2jwlA5 GLY 39 HA2 -0.01 -0.02 0.24 -0.51 4.01 3.71 2jwlA5 GLY 39 HA3 -0.01 0.18 0.63 -0.51 4.01 4.31 2jwlA5 GLU 40 H -0.00 0.59 -0.53 -0.55 8.60 8.11 2jwlA5 GLU 40 HA 0.00 0.10 0.77 -0.75 4.29 4.41 2jwlA5 GLU 40 HB2 0.00 0.03 0.05 -0.04 2.09 2.13 2jwlA5 GLU 40 HB3 0.00 0.07 0.14 -0.04 1.99 2.16 2jwlA5 GLU 40 HG2 0.01 0.01 -0.26 -0.04 2.34 2.06 2jwlA5 GLU 40 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 2jwlA5 ARG 41 H 0.01 0.19 0.19 -0.55 8.46 8.29 2jwlA5 ARG 41 HA 0.01 0.23 0.92 -0.75 4.34 4.75 2jwlA5 ARG 41 HB2 0.01 0.03 -0.06 -0.04 1.90 1.83 2jwlA5 ARG 41 HB3 0.01 -0.01 0.09 -0.04 1.80 1.85 2jwlA5 ARG 41 HG2 0.02 0.04 -0.21 -0.04 1.67 1.47 2jwlA5 ARG 41 HG3 0.01 -0.02 -0.15 -0.04 1.67 1.48 2jwlA5 ARG 41 HD2 0.01 -0.04 -0.33 -0.04 3.22 2.82 2jwlA5 ARG 41 HD3 0.01 -0.04 -0.18 -0.04 3.22 2.97 2jwlA5 GLN 42 H 0.02 0.75 0.36 -0.55 8.47 9.05 2jwlA5 GLN 42 HA 0.02 0.17 1.01 -0.75 4.36 4.81 2jwlA5 GLN 42 HB2 0.03 -0.10 0.10 -0.04 2.15 2.14 2jwlA5 GLN 42 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 2jwlA5 GLN 42 HG2 0.02 -0.04 -0.37 -0.04 2.40 1.97 2jwlA5 GLN 42 HG3 0.02 0.04 0.02 -0.04 2.39 2.44 2jwlA5 GLN 42 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.87 2jwlA5 GLN 42 HE22 0.02 0.01 -0.04 -0.04 7.69 7.63 2jwlA5 GLU 43 H 0.02 0.24 0.18 -0.55 8.60 8.49 2jwlA5 GLU 43 HA 0.03 0.13 1.03 -0.75 4.29 4.72 2jwlA5 GLU 43 HB2 0.02 0.02 -0.07 -0.04 2.09 2.02 2jwlA5 GLU 43 HB3 0.01 0.05 -0.02 -0.04 1.99 1.99 2jwlA5 GLU 43 HG2 0.01 -0.06 0.02 -0.04 2.34 2.28 2jwlA5 GLU 43 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 2jwlA5 GLY 44 H 0.02 0.15 0.17 -0.55 8.43 8.23 2jwlA5 GLY 44 HA2 0.01 -0.01 0.34 -0.51 4.01 3.83 2jwlA5 GLY 44 HA3 0.02 0.13 0.60 -0.51 4.01 4.25 2jwlA5 LEU 45 H 0.06 0.38 0.12 -0.55 8.37 8.39 2jwlA5 LEU 45 HA 0.05 0.12 0.69 -0.75 4.35 4.46 2jwlA5 LEU 45 HB2 0.12 0.01 -0.07 -0.04 1.64 1.65 2jwlA5 LEU 45 HB3 0.07 -0.07 -0.01 -0.04 1.64 1.58 2jwlA5 LEU 45 HG 0.05 0.02 -0.35 -0.04 1.64 1.31 2jwlA5 LEU 45 HD13 0.07 -0.05 -0.10 -0.04 0.93 0.81 2jwlA5 LEU 45 HD23 0.04 -0.00 -0.12 -0.04 0.89 0.77 2jwlA5 THR 46 H 0.07 0.08 0.18 -0.55 8.28 8.06 2jwlA5 THR 46 HA 0.13 0.35 0.72 -0.75 4.39 4.84 2jwlA5 THR 46 HB 0.06 -0.07 0.20 -0.04 4.32 4.48 2jwlA5 THR 46 HG23 0.04 0.06 0.04 -0.04 1.22 1.32 2jwlA5 GLU 47 H 0.14 0.23 0.19 -0.55 8.60 8.62 2jwlA5 GLU 47 HA -0.08 0.14 0.45 -0.75 4.29 4.05 2jwlA5 GLU 47 HB2 -0.02 0.07 0.03 -0.04 2.09 2.13 2jwlA5 GLU 47 HB3 0.19 0.05 0.11 -0.04 1.99 2.29 2jwlA5 GLU 47 HG2 0.07 -0.10 0.19 -0.04 2.34 2.45 2jwlA5 GLU 47 HG3 0.03 0.06 -0.03 -0.04 2.34 2.35 2jwlA5 GLU 48 H 0.03 0.10 -0.00 -0.55 8.60 8.19 2jwlA5 GLU 48 HA -0.00 0.15 0.39 -0.75 4.29 4.08 2jwlA5 GLU 48 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 2jwlA5 GLU 48 HB3 0.02 -0.03 0.06 -0.04 1.99 1.99 2jwlA5 GLU 48 HG2 0.01 0.01 -0.13 -0.04 2.34 2.19 2jwlA5 GLU 48 HG3 0.00 0.04 0.05 -0.04 2.34 2.39 2jwlA5 MET 49 H 0.03 -0.00 -0.36 -0.55 8.47 7.58 2jwlA5 MET 49 HA 0.01 0.13 0.50 -0.75 4.52 4.41 2jwlA5 MET 49 HB2 0.03 -0.06 0.09 -0.04 2.15 2.18 2jwlA5 MET 49 HB3 0.03 0.03 0.01 -0.04 2.03 2.06 2jwlA5 MET 49 HG2 0.02 0.01 0.06 -0.04 2.63 2.69 2jwlA5 MET 49 HG3 0.02 0.04 0.02 -0.04 2.56 2.60 2jwlA5 MET 49 HE3 0.03 -0.02 -0.01 -0.04 2.10 2.06 2jwlA5 VAL 50 H 0.01 0.46 -0.23 -0.55 8.24 7.93 2jwlA5 VAL 50 HA 0.01 0.02 0.32 -0.75 4.13 3.72 2jwlA5 VAL 50 HB -0.04 0.15 0.01 -0.04 2.12 2.20 2jwlA5 VAL 50 HG13 -0.24 0.01 -0.06 -0.04 0.97 0.64 2jwlA5 VAL 50 HG23 -0.05 -0.02 -0.09 -0.04 0.95 0.75 2jwlA5 THR 51 H -0.04 0.35 -0.44 -0.55 8.28 7.60 2jwlA5 THR 51 HA -0.05 0.06 0.36 -0.75 4.39 4.00 2jwlA5 THR 51 HB -0.02 0.13 0.13 -0.04 4.32 4.52 2jwlA5 THR 51 HG23 -0.03 0.00 -0.05 -0.04 1.22 1.10 2jwlA5 GLN 52 H -0.00 0.37 -0.12 -0.55 8.47 8.17 2jwlA5 GLN 52 HA 0.01 0.04 0.35 -0.75 4.36 4.01 2jwlA5 GLN 52 HB2 0.01 0.04 0.17 -0.04 2.15 2.33 2jwlA5 GLN 52 HB3 0.01 0.08 0.17 -0.04 2.02 2.24 2jwlA5 GLN 52 HG2 0.02 -0.00 -0.12 -0.04 2.40 2.26 2jwlA5 GLN 52 HG3 0.01 -0.00 0.04 -0.04 2.39 2.40 2jwlA5 GLN 52 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 2jwlA5 GLN 52 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2jwlA5 LEU 53 H 0.02 0.52 -0.17 -0.55 8.37 8.20 2jwlA5 LEU 53 HA 0.04 0.03 0.42 -0.75 4.35 4.09 2jwlA5 LEU 53 HB2 0.04 0.06 0.06 -0.04 1.64 1.76 2jwlA5 LEU 53 HB3 0.04 -0.02 -0.02 -0.04 1.64 1.61 2jwlA5 LEU 53 HG 0.02 0.17 0.05 -0.04 1.64 1.85 2jwlA5 LEU 53 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.79 2jwlA5 LEU 53 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2jwlA5 SER 54 H 0.04 0.56 -0.13 -0.55 8.46 8.38 2jwlA5 SER 54 HA 0.19 -0.01 0.37 -0.75 4.49 4.29 2jwlA5 SER 54 HB2 -0.02 0.15 0.20 -0.04 3.95 4.24 2jwlA5 SER 54 HB3 -0.08 0.00 -0.05 -0.04 3.93 3.76 2jwlA5 ARG 55 H 0.03 0.69 -0.17 -0.55 8.46 8.46 2jwlA5 ARG 55 HA 0.09 0.11 0.42 -0.75 4.34 4.20 2jwlA5 ARG 55 HB2 0.02 0.15 0.13 -0.04 1.90 2.17 2jwlA5 ARG 55 HB3 0.04 -0.05 -0.04 -0.04 1.80 1.70 2jwlA5 ARG 55 HG2 -0.00 0.02 0.02 -0.04 1.67 1.67 2jwlA5 ARG 55 HG3 -0.00 -0.10 -0.00 -0.04 1.67 1.52 2jwlA5 ARG 55 HD2 0.05 -0.06 0.03 -0.04 3.22 3.19 2jwlA5 ARG 55 HD3 0.03 0.37 0.10 -0.04 3.22 3.67 2jwlA5 GLN 56 H 0.06 0.53 -0.10 -0.55 8.47 8.41 2jwlA5 GLN 56 HA 0.04 0.03 0.44 -0.75 4.36 4.12 2jwlA5 GLN 56 HB2 0.03 0.07 0.15 -0.04 2.15 2.36 2jwlA5 GLN 56 HB3 0.05 0.04 0.13 -0.04 2.02 2.19 2jwlA5 GLN 56 HG2 0.03 -0.02 -0.08 -0.04 2.40 2.29 2jwlA5 GLN 56 HG3 0.02 -0.02 0.08 -0.04 2.39 2.43 2jwlA5 GLN 56 HE21 0.02 0.02 -0.03 -0.04 6.97 6.94 2jwlA5 GLN 56 HE22 0.02 -0.05 -0.03 -0.04 7.69 7.59 2jwlA5 GLU 57 H 0.12 0.56 -0.18 -0.55 8.60 8.56 2jwlA5 GLU 57 HA 0.08 0.01 0.47 -0.75 4.29 4.10 2jwlA5 GLU 57 HB2 0.16 0.18 0.15 -0.04 2.09 2.54 2jwlA5 GLU 57 HB3 0.14 0.00 -0.03 -0.04 1.99 2.07 2jwlA5 GLU 57 HG2 0.03 -0.05 -0.00 -0.04 2.34 2.28 2jwlA5 GLU 57 HG3 0.04 -0.03 0.04 -0.04 2.34 2.35 2jwlA5 PHE 58 H 0.31 0.42 -0.20 -0.55 8.34 8.32 2jwlA5 PHE 58 HA 0.19 0.19 0.57 -0.75 4.62 4.82 2jwlA5 PHE 58 HB2 0.13 0.00 0.15 -0.04 3.15 3.39 2jwlA5 PHE 58 HB3 0.02 0.05 0.11 -0.04 3.06 3.20 2jwlA5 PHE 58 HD2 0.14 0.01 0.09 -0.04 7.28 7.48 2jwlA5 PHE 58 HE2 0.04 0.03 0.09 -0.04 7.38 7.50 2jwlA5 PHE 58 HZ 0.00 -0.09 0.07 -0.04 7.32 7.26 2jwlA5 ASP 59 H 0.08 0.42 -0.24 -0.55 8.40 8.12 2jwlA5 ASP 59 HA -0.17 0.07 0.45 -0.75 4.63 4.23 2jwlA5 ASP 59 HB2 -0.00 0.05 0.10 -0.04 2.71 2.82 2jwlA5 ASP 59 HB3 0.00 0.03 0.08 -0.04 2.70 2.78 2jwlA5 LYS 60 H 0.01 0.27 -0.37 -0.55 8.42 7.78 2jwlA5 LYS 60 HA -0.03 0.07 0.65 -0.75 4.32 4.26 2jwlA5 LYS 60 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 2jwlA5 LYS 60 HB3 0.01 0.07 0.12 -0.04 1.79 1.95 2jwlA5 LYS 60 HG2 -0.00 -0.03 -0.08 -0.04 1.46 1.31 2jwlA5 LYS 60 HG3 -0.01 -0.03 0.09 -0.04 1.46 1.47 2jwlA5 LYS 60 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 2jwlA5 LYS 60 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.59 2jwlA5 LYS 60 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 2jwlA5 LYS 60 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 2jwlA5 ASP 61 H 0.00 0.49 -0.14 -0.55 8.40 8.21 2jwlA5 ASP 61 HA -0.03 0.08 0.90 -0.75 4.63 4.82 2jwlA5 ASP 61 HB2 0.03 0.15 0.15 -0.04 2.71 3.00 2jwlA5 ASP 61 HB3 0.02 -0.15 0.01 -0.04 2.70 2.54 2jwlA5 ASN 62 H -0.07 0.14 0.08 -0.55 8.53 8.13 2jwlA5 ASN 62 HA -0.47 0.33 0.67 -0.75 4.76 4.54 2jwlA5 ASN 62 HB2 -0.07 -0.07 0.05 -0.04 2.88 2.75 2jwlA5 ASN 62 HB3 -0.17 0.01 0.14 -0.04 2.79 2.73 2jwlA5 ASN 62 HD21 -0.26 -0.03 0.04 -0.04 7.03 6.73 2jwlA5 ASN 62 HD22 -0.20 0.01 0.00 -0.04 7.74 7.52 2jwlA5 ASN 63 H 0.03 0.03 -0.19 -0.55 8.53 7.86 2jwlA5 ASN 63 HA 0.11 0.26 0.81 -0.75 4.76 5.20 2jwlA5 ASN 63 HB2 0.03 -0.03 0.02 -0.04 2.88 2.86 2jwlA5 ASN 63 HB3 0.03 -0.02 0.04 -0.04 2.79 2.80 2jwlA5 ASN 63 HD21 0.02 -0.05 0.11 -0.04 7.03 7.08 2jwlA5 ASN 63 HD22 0.03 0.01 0.05 -0.04 7.74 7.79 2jwlA5 THR 64 H 0.20 0.26 -0.50 -0.55 8.28 7.70 2jwlA5 THR 64 HA -0.02 -0.05 0.41 -0.75 4.39 3.98 2jwlA5 THR 64 HB -0.36 -0.01 -0.11 -0.04 4.32 3.79 2jwlA5 THR 64 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.10 2jwlA5 LEU 65 H -0.06 0.07 0.21 -0.55 8.37 8.04 2jwlA5 LEU 65 HA 0.04 0.09 0.46 -0.75 4.35 4.18 2jwlA5 LEU 65 HB2 -0.01 0.07 0.13 -0.04 1.64 1.79 2jwlA5 LEU 65 HB3 -0.05 -0.12 0.19 -0.04 1.64 1.62 2jwlA5 LEU 65 HG -0.02 -0.05 -0.27 -0.04 1.64 1.26 2jwlA5 LEU 65 HD13 0.03 -0.01 0.01 -0.04 0.93 0.93 2jwlA5 LEU 65 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 2jwlA5 PHE 66 H 0.15 0.19 0.24 -0.55 8.34 8.36 2jwlA5 PHE 66 HA -0.02 0.22 1.02 -0.75 4.62 5.09 2jwlA5 PHE 66 HB2 -0.09 0.05 0.15 -0.04 3.15 3.21 2jwlA5 PHE 66 HB3 -0.07 -0.07 -0.07 -0.04 3.06 2.81 2jwlA5 PHE 66 HD2 -0.09 0.06 -0.00 -0.04 7.28 7.20 2jwlA5 PHE 66 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.35 2jwlA5 PHE 66 HZ 0.06 0.04 0.00 -0.04 7.32 7.38 2jwlA5 LEU 67 H 0.07 0.59 0.35 -0.55 8.37 8.83 2jwlA5 LEU 67 HA 0.06 0.12 0.87 -0.75 4.35 4.65 2jwlA5 LEU 67 HB2 0.03 -0.00 0.03 -0.04 1.64 1.65 2jwlA5 LEU 67 HB3 0.02 0.02 -0.17 -0.04 1.64 1.48 2jwlA5 LEU 67 HG 0.00 0.19 0.09 -0.04 1.64 1.88 2jwlA5 LEU 67 HD13 0.02 -0.05 -0.20 -0.04 0.93 0.66 2jwlA5 LEU 67 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.71 2jwlA5 VAL 68 H 0.05 0.21 0.18 -0.55 8.24 8.13 2jwlA5 VAL 68 HA 0.05 0.31 1.12 -0.75 4.13 4.86 2jwlA5 VAL 68 HB 0.04 0.01 -0.10 -0.04 2.12 2.03 2jwlA5 VAL 68 HG13 0.04 -0.01 0.04 -0.04 0.97 1.00 2jwlA5 VAL 68 HG23 0.05 -0.01 -0.09 -0.04 0.95 0.86 2jwlA5 GLY 69 H 0.05 0.67 0.42 -0.55 8.43 9.03 2jwlA5 GLY 69 HA2 0.04 0.16 0.92 -0.51 4.01 4.61 2jwlA5 GLY 69 HA3 0.03 0.03 0.29 -0.51 4.01 3.86 2jwlA5 GLY 70 H 0.03 0.23 0.20 -0.55 8.43 8.35 2jwlA5 GLY 70 HA2 0.05 0.08 1.06 -0.51 4.01 4.70 2jwlA5 GLY 70 HA3 0.05 0.05 0.34 -0.51 4.01 3.95 2jwlA5 ALA 71 H 0.02 0.40 0.25 -0.55 8.40 8.53 2jwlA5 ALA 71 HA 0.01 0.13 0.56 -0.75 4.34 4.28 2jwlA5 ALA 71 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 2jwlA5 LYS 72 H 0.00 0.15 0.18 -0.55 8.42 8.20 2jwlA5 LYS 72 HA -0.00 0.13 0.41 -0.75 4.32 4.11 2jwlA5 LYS 72 HB2 -0.00 -0.04 0.15 -0.04 1.87 1.93 2jwlA5 LYS 72 HB3 -0.00 0.04 0.01 -0.04 1.79 1.80 2jwlA5 LYS 72 HG2 -0.00 0.02 0.05 -0.04 1.46 1.48 2jwlA5 LYS 72 HG3 -0.01 0.04 0.07 -0.04 1.46 1.52 2jwlA5 LYS 72 HD2 -0.00 0.04 0.03 -0.04 1.69 1.72 2jwlA5 LYS 72 HD3 -0.00 -0.05 0.05 -0.04 1.68 1.64 2jwlA5 LYS 72 HE2 0.00 -0.09 0.12 -0.04 2.99 2.99 2jwlA5 LYS 72 HE3 -0.00 0.03 0.05 -0.04 2.99 3.02 2jwlA5 GLU 73 H 0.00 0.01 -0.26 -0.55 8.60 7.80 2jwlA5 GLU 73 HA 0.00 0.14 0.53 -0.75 4.29 4.22 2jwlA5 GLU 73 HB2 -0.00 -0.01 0.03 -0.04 2.09 2.06 2jwlA5 GLU 73 HB3 -0.00 0.01 0.09 -0.04 1.99 2.04 2jwlA5 GLU 73 HG2 -0.00 0.02 0.02 -0.04 2.34 2.33 2jwlA5 GLU 73 HG3 -0.00 0.04 -0.05 -0.04 2.34 2.28 2jwlA5 VAL 74 H 0.01 0.30 -0.49 -0.55 8.24 7.51 2jwlA5 VAL 74 HA 0.01 0.13 0.67 -0.75 4.13 4.18 2jwlA5 VAL 74 HB 0.01 -0.06 -0.02 -0.04 2.12 2.01 2jwlA5 VAL 74 HG13 0.04 -0.05 0.02 -0.04 0.97 0.94 2jwlA5 VAL 74 HG23 0.03 0.06 -0.01 -0.04 0.95 0.99 2jwlA5 PRO 75 HA 0.05 0.13 0.42 -0.51 4.44 4.54 2jwlA5 PRO 75 HB2 0.03 -0.14 0.04 -0.04 2.28 2.16 2jwlA5 PRO 75 HB3 0.03 0.13 0.12 -0.04 2.02 2.25 2jwlA5 PRO 75 HG2 0.03 -0.14 0.12 -0.04 2.03 1.99 2jwlA5 PRO 75 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 2jwlA5 PRO 75 HD2 0.02 0.10 0.20 -0.04 3.68 3.95 2jwlA5 PRO 75 HD3 0.01 0.25 0.20 -0.04 3.65 4.08 2jwlA5 TYR 76 H 0.16 0.23 0.20 -0.55 8.29 8.32 2jwlA5 TYR 76 HA 0.01 0.14 0.42 -0.75 4.56 4.37 2jwlA5 TYR 76 HB2 0.00 0.11 0.15 -0.04 3.06 3.28 2jwlA5 TYR 76 HB3 0.00 -0.02 0.13 -0.04 2.98 3.05 2jwlA5 TYR 76 HD2 0.00 -0.02 0.07 -0.04 7.15 7.16 2jwlA5 TYR 76 HE2 0.00 0.03 -0.02 -0.04 6.85 6.81 2jwlA5 GLU 77 H 0.02 0.13 -0.14 -0.55 8.60 8.06 2jwlA5 GLU 77 HA -0.22 0.10 0.37 -0.75 4.29 3.79 2jwlA5 GLU 77 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.04 2jwlA5 GLU 77 HB3 -0.05 0.05 0.01 -0.04 1.99 1.96 2jwlA5 GLU 77 HG2 -0.08 -0.03 0.04 -0.04 2.34 2.23 2jwlA5 GLU 77 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 2jwlA5 GLU 78 H 0.02 0.27 -0.52 -0.55 8.60 7.82 2jwlA5 GLU 78 HA 0.01 0.09 0.52 -0.75 4.29 4.16 2jwlA5 GLU 78 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 2jwlA5 GLU 78 HB3 0.04 0.21 0.09 -0.04 1.99 2.30 2jwlA5 GLU 78 HG2 0.04 0.11 0.08 -0.04 2.34 2.54 2jwlA5 GLU 78 HG3 0.10 -0.06 -0.00 -0.04 2.34 2.34 2jwlA5 VAL 79 H 0.07 0.33 -0.19 -0.55 8.24 7.89 2jwlA5 VAL 79 HA 0.09 0.03 0.41 -0.75 4.13 3.90 2jwlA5 VAL 79 HB 0.27 0.11 0.11 -0.04 2.12 2.56 2jwlA5 VAL 79 HG13 0.12 -0.01 -0.05 -0.04 0.97 0.99 2jwlA5 VAL 79 HG23 0.15 0.02 0.01 -0.04 0.95 1.09 2jwlA5 ILE 80 H -0.10 0.45 -0.20 -0.55 8.25 7.84 2jwlA5 ILE 80 HA -0.06 0.06 0.37 -0.75 4.18 3.79 2jwlA5 ILE 80 HB -0.16 0.13 0.11 -0.04 1.89 1.93 2jwlA5 ILE 80 HG12 -0.63 0.23 0.04 -0.04 1.49 1.10 2jwlA5 ILE 80 HG13 -0.50 -0.03 -0.01 -0.04 1.21 0.63 2jwlA5 ILE 80 HG23 -0.12 -0.00 -0.05 -0.04 0.93 0.72 2jwlA5 ILE 80 HD13 -0.31 -0.00 -0.03 -0.04 0.88 0.50 2jwlA5 LYS 81 H -0.04 0.38 -0.26 -0.55 8.42 7.94 2jwlA5 LYS 81 HA -0.03 0.03 0.38 -0.75 4.32 3.94 2jwlA5 LYS 81 HB2 0.01 0.08 0.24 -0.04 1.87 2.15 2jwlA5 LYS 81 HB3 0.02 -0.03 -0.02 -0.04 1.79 1.72 2jwlA5 LYS 81 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.43 2jwlA5 LYS 81 HG3 -0.02 0.05 0.04 -0.04 1.46 1.49 2jwlA5 LYS 81 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 2jwlA5 LYS 81 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 2jwlA5 LYS 81 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 2jwlA5 LYS 81 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2jwlA5 ALA 82 H 0.02 0.52 -0.26 -0.55 8.40 8.14 2jwlA5 ALA 82 HA -0.06 -0.02 0.36 -0.75 4.34 3.86 2jwlA5 ALA 82 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 2jwlA5 LEU 83 H -0.00 0.56 -0.14 -0.55 8.37 8.24 2jwlA5 LEU 83 HA -0.02 0.01 0.37 -0.75 4.35 3.95 2jwlA5 LEU 83 HB2 -0.02 0.13 0.13 -0.04 1.64 1.84 2jwlA5 LEU 83 HB3 -0.00 -0.00 0.04 -0.04 1.64 1.63 2jwlA5 LEU 83 HG 0.03 0.18 -0.01 -0.04 1.64 1.80 2jwlA5 LEU 83 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.89 2jwlA5 LEU 83 HD23 0.03 -0.04 -0.05 -0.04 0.89 0.78 2jwlA5 ASN 84 H -0.03 0.55 -0.30 -0.55 8.53 8.20 2jwlA5 ASN 84 HA -0.03 0.01 0.39 -0.75 4.76 4.38 2jwlA5 ASN 84 HB2 -0.04 0.13 0.16 -0.04 2.88 3.09 2jwlA5 ASN 84 HB3 -0.03 0.03 0.04 -0.04 2.79 2.80 2jwlA5 ASN 84 HD21 -0.05 -0.02 -0.05 -0.04 7.03 6.87 2jwlA5 ASN 84 HD22 -0.05 -0.02 -0.02 -0.04 7.74 7.61 2jwlA5 LEU 85 H -0.04 0.54 -0.16 -0.55 8.37 8.16 2jwlA5 LEU 85 HA -0.03 0.02 0.43 -0.75 4.35 4.02 2jwlA5 LEU 85 HB2 -0.10 0.05 0.01 -0.04 1.64 1.56 2jwlA5 LEU 85 HB3 -0.06 -0.07 0.05 -0.04 1.64 1.52 2jwlA5 LEU 85 HG -0.06 0.15 0.16 -0.04 1.64 1.84 2jwlA5 LEU 85 HD13 -0.08 -0.04 -0.06 -0.04 0.93 0.71 2jwlA5 LEU 85 HD23 -0.02 -0.05 -0.03 -0.04 0.89 0.76 2jwlA5 LEU 86 H -0.07 0.49 -0.20 -0.55 8.37 8.04 2jwlA5 LEU 86 HA -0.14 0.04 0.36 -0.75 4.35 3.86 2jwlA5 LEU 86 HB2 -0.09 0.16 0.13 -0.04 1.64 1.80 2jwlA5 LEU 86 HB3 -0.21 -0.05 -0.08 -0.04 1.64 1.26 2jwlA5 LEU 86 HG -0.11 -0.01 -0.09 -0.04 1.64 1.39 2jwlA5 LEU 86 HD13 -0.27 -0.00 -0.07 -0.04 0.93 0.55 2jwlA5 LEU 86 HD23 -0.12 0.06 -0.09 -0.04 0.89 0.71 2jwlA5 HIS 87 H 0.03 0.55 -0.18 -0.55 8.41 8.26 2jwlA5 HIS 87 HA -0.11 -0.18 0.46 -0.75 4.63 4.04 2jwlA5 HIS 87 HB2 -0.07 0.17 0.13 -0.04 3.26 3.45 2jwlA5 HIS 87 HB3 -0.06 0.08 0.12 -0.04 3.20 3.30 2jwlA5 HIS 87 HD2 -0.03 0.02 -0.17 -0.04 6.97 6.74 2jwlA5 HIS 87 HE1 -0.03 -0.02 -0.00 -0.04 7.75 7.66 2jwlA5 LEU 88 H 0.04 0.50 -0.21 -0.55 8.37 8.14 2jwlA5 LEU 88 HA 0.03 0.01 0.40 -0.75 4.35 4.03 2jwlA5 LEU 88 HB2 0.00 0.15 0.19 -0.04 1.64 1.94 2jwlA5 LEU 88 HB3 -0.02 0.03 0.03 -0.04 1.64 1.65 2jwlA5 LEU 88 HG 0.01 -0.00 0.09 -0.04 1.64 1.69 2jwlA5 LEU 88 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 2jwlA5 LEU 88 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.80 2jwlA5 ALA 89 H -0.07 0.36 -0.35 -0.55 8.40 7.80 2jwlA5 ALA 89 HA -0.04 0.11 0.64 -0.75 4.34 4.30 2jwlA5 ALA 89 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.37 2jwlA5 GLY 90 H -0.14 0.38 -0.60 -0.55 8.43 7.53 2jwlA5 GLY 90 HA2 -0.23 -0.00 0.29 -0.51 4.01 3.57 2jwlA5 GLY 90 HA3 -0.06 0.01 0.37 -0.51 4.01 3.83 2jwlA5 ILE 91 H -0.30 0.50 0.01 -0.55 8.25 7.91 2jwlA5 ILE 91 HA -1.08 0.23 0.74 -0.75 4.18 3.33 2jwlA5 ILE 91 HB -0.46 -0.09 -0.03 -0.04 1.89 1.27 2jwlA5 ILE 91 HG12 -0.44 -0.10 -0.15 -0.04 1.49 0.76 2jwlA5 ILE 91 HG13 -0.41 0.13 -0.26 -0.04 1.21 0.63 2jwlA5 ILE 91 HG23 -1.55 -0.01 -0.09 -0.04 0.93 -0.76 2jwlA5 ILE 91 HD13 -0.18 -0.04 -0.18 -0.04 0.88 0.44 2jwlA5 LYS 92 H -0.31 0.06 -0.21 -0.55 8.42 7.40 2jwlA5 LYS 92 HA -0.19 0.18 0.19 -0.75 4.32 3.75 2jwlA5 LYS 92 HB2 -0.25 0.05 -0.52 -0.04 1.87 1.10 2jwlA5 LYS 92 HB3 -0.08 -0.06 -0.05 -0.04 1.79 1.56 2jwlA5 LYS 92 HG2 -0.07 0.08 0.12 -0.04 1.46 1.55 2jwlA5 LYS 92 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 2jwlA5 LYS 92 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 2jwlA5 LYS 92 HD3 0.00 -0.06 0.01 -0.04 1.68 1.59 2jwlA5 LYS 92 HE2 -0.00 0.01 0.03 -0.04 2.99 2.98 2jwlA5 LYS 92 HE3 0.01 0.02 0.02 -0.04 2.99 3.00