============================================================================= 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 0.840 216.950 -0.724 -0.688 -99.200 -91.000 PHE 40 1.000 225.870 1.129 15.300 -99.200 -91.000 PHE 48 1.000 225.544 -1.745 10.490 -99.200 -91.000 TYR 58 0.840 228.376 6.046 -6.664 -99.200 -91.000 HIS 69 0.900 225.847 10.178 8.571 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwlA13 GLY 19 HA2 -0.01 -0.07 0.15 -0.51 4.01 3.57 2jwlA13 GLY 19 HA3 -0.01 -0.04 0.07 -0.51 4.01 3.52 2jwlA13 SER 20 H -0.01 0.04 0.03 -0.55 8.46 7.97 2jwlA13 SER 20 HA -0.01 0.16 0.63 -0.75 4.49 4.52 2jwlA13 SER 20 HB2 -0.01 -0.07 0.20 -0.04 3.95 4.02 2jwlA13 SER 20 HB3 -0.01 0.05 0.02 -0.04 3.93 3.94 2jwlA13 VAL 21 H -0.02 0.11 0.06 -0.55 8.24 7.83 2jwlA13 VAL 21 HA -0.02 0.22 0.62 -0.75 4.13 4.19 2jwlA13 VAL 21 HB -0.02 -0.23 -0.00 -0.04 2.12 1.82 2jwlA13 VAL 21 HG13 -0.02 0.03 -0.11 -0.04 0.97 0.83 2jwlA13 VAL 21 HG23 -0.01 0.03 -0.33 -0.04 0.95 0.60 2jwlA13 PRO 22 HA -0.10 -0.01 0.38 -0.51 4.44 4.19 2jwlA13 PRO 22 HB2 -0.06 -0.02 -0.16 -0.04 2.28 1.99 2jwlA13 PRO 22 HB3 -0.09 0.24 0.16 -0.04 2.02 2.29 2jwlA13 PRO 22 HG2 -0.03 0.03 -0.01 -0.04 2.03 1.98 2jwlA13 PRO 22 HG3 -0.04 0.03 0.06 -0.04 2.03 2.04 2jwlA13 PRO 22 HD2 -0.03 0.09 0.09 -0.04 3.68 3.79 2jwlA13 PRO 22 HD3 -0.03 0.18 -0.01 -0.04 3.65 3.76 2jwlA13 VAL 23 H -0.26 0.73 0.28 -0.55 8.24 8.44 2jwlA13 VAL 23 HA -0.13 0.27 1.08 -0.75 4.13 4.59 2jwlA13 VAL 23 HB -1.00 0.02 0.12 -0.04 2.12 1.22 2jwlA13 VAL 23 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.80 2jwlA13 VAL 23 HG23 -0.43 -0.02 -0.08 -0.04 0.95 0.38 2jwlA13 ILE 24 H -0.03 0.66 0.33 -0.55 8.25 8.65 2jwlA13 ILE 24 HA 0.01 0.28 1.09 -0.75 4.18 4.81 2jwlA13 ILE 24 HB 0.00 -0.09 0.12 -0.04 1.89 1.88 2jwlA13 ILE 24 HG12 -0.01 -0.02 -0.14 -0.04 1.49 1.28 2jwlA13 ILE 24 HG13 -0.02 0.08 -0.29 -0.04 1.21 0.94 2jwlA13 ILE 24 HG23 0.02 0.00 -0.19 -0.04 0.93 0.72 2jwlA13 ILE 24 HD13 -0.04 0.01 -0.42 -0.04 0.88 0.40 2jwlA13 LEU 25 H 0.05 0.66 0.37 -0.55 8.37 8.91 2jwlA13 LEU 25 HA 0.06 0.25 1.16 -0.75 4.35 5.07 2jwlA13 LEU 25 HB2 0.07 0.02 -0.05 -0.04 1.64 1.65 2jwlA13 LEU 25 HB3 0.05 -0.03 0.14 -0.04 1.64 1.77 2jwlA13 LEU 25 HG 0.03 0.03 -0.00 -0.04 1.64 1.66 2jwlA13 LEU 25 HD13 -0.08 -0.00 -0.11 -0.04 0.93 0.70 2jwlA13 LEU 25 HD23 0.01 -0.02 -0.29 -0.04 0.89 0.55 2jwlA13 GLU 26 H 0.09 0.81 0.41 -0.55 8.60 9.36 2jwlA13 GLU 26 HA 0.07 0.35 1.05 -0.75 4.29 5.01 2jwlA13 GLU 26 HB2 0.05 0.06 0.03 -0.04 2.09 2.19 2jwlA13 GLU 26 HB3 0.05 -0.10 -0.08 -0.04 1.99 1.82 2jwlA13 GLU 26 HG2 0.03 -0.01 -0.13 -0.04 2.34 2.18 2jwlA13 GLU 26 HG3 0.04 0.02 -0.13 -0.04 2.34 2.22 2jwlA13 VAL 27 H 0.09 0.77 0.40 -0.55 8.24 8.95 2jwlA13 VAL 27 HA 0.19 0.12 0.78 -0.75 4.13 4.46 2jwlA13 VAL 27 HB 0.08 -0.12 0.33 -0.04 2.12 2.37 2jwlA13 VAL 27 HG13 0.07 -0.01 -0.02 -0.04 0.97 0.97 2jwlA13 VAL 27 HG23 0.20 0.04 -0.08 -0.04 0.95 1.08 2jwlA13 ALA 28 H -0.07 0.44 0.28 -0.55 8.40 8.50 2jwlA13 ALA 28 HA -0.02 0.06 0.45 -0.75 4.34 4.08 2jwlA13 ALA 28 HB3 -0.05 -0.01 -0.06 -0.04 1.41 1.25 2jwlA13 GLY 29 H -0.16 0.18 -0.18 -0.55 8.43 7.72 2jwlA13 GLY 29 HA2 -0.05 0.13 0.29 -0.51 4.01 3.87 2jwlA13 GLY 29 HA3 -0.08 0.02 0.39 -0.51 4.01 3.84 2jwlA13 ILE 30 H -0.09 0.23 0.05 -0.55 8.25 7.90 2jwlA13 ILE 30 HA -0.06 0.17 0.93 -0.75 4.18 4.47 2jwlA13 ILE 30 HB -0.04 0.02 0.23 -0.04 1.89 2.07 2jwlA13 ILE 30 HG12 -0.03 -0.06 -0.07 -0.04 1.49 1.30 2jwlA13 ILE 30 HG13 -0.01 0.05 0.02 -0.04 1.21 1.22 2jwlA13 ILE 30 HG23 -0.01 0.01 -0.02 -0.04 0.93 0.88 2jwlA13 ILE 30 HD13 -0.01 0.03 -0.07 -0.04 0.88 0.79 2jwlA13 GLY 31 H -0.23 0.25 -0.03 -0.55 8.43 7.88 2jwlA13 GLY 31 HA2 0.01 0.01 0.30 -0.51 4.01 3.81 2jwlA13 GLY 31 HA3 -0.05 0.22 0.76 -0.51 4.01 4.43 2jwlA13 LYS 32 H -0.40 -0.03 -0.35 -0.55 8.42 7.09 2jwlA13 LYS 32 HA -0.17 0.33 0.87 -0.75 4.32 4.59 2jwlA13 LYS 32 HB2 -0.15 -0.10 -0.09 -0.04 1.87 1.49 2jwlA13 LYS 32 HB3 -0.09 0.06 -0.01 -0.04 1.79 1.72 2jwlA13 LYS 32 HG2 -0.07 0.08 -0.10 -0.04 1.46 1.33 2jwlA13 LYS 32 HG3 -0.11 0.04 -0.33 -0.04 1.46 1.02 2jwlA13 LYS 32 HD2 -0.15 -0.27 -0.18 -0.04 1.69 1.05 2jwlA13 LYS 32 HD3 -0.08 0.11 -0.15 -0.04 1.68 1.52 2jwlA13 LYS 32 HE2 -0.07 0.36 -0.05 -0.04 2.99 3.19 2jwlA13 LYS 32 HE3 -0.06 -0.10 0.04 -0.04 2.99 2.84 2jwlA13 TYR 33 H 0.03 0.58 0.27 -0.55 8.29 8.62 2jwlA13 TYR 33 HA 0.01 0.15 1.07 -0.75 4.56 5.04 2jwlA13 TYR 33 HB2 0.02 -0.01 -0.14 -0.04 3.06 2.89 2jwlA13 TYR 33 HB3 0.02 0.10 0.05 -0.04 2.98 3.10 2jwlA13 TYR 33 HD2 0.02 0.09 -0.28 -0.04 7.15 6.94 2jwlA13 TYR 33 HE2 0.01 -0.01 -0.13 -0.04 6.85 6.68 2jwlA13 ALA 34 H 0.15 0.63 0.42 -0.55 8.40 9.05 2jwlA13 ALA 34 HA 0.06 0.22 1.10 -0.75 4.34 4.97 2jwlA13 ALA 34 HB3 0.04 -0.01 0.05 -0.04 1.41 1.45 2jwlA13 ILE 35 H 0.05 0.69 0.39 -0.55 8.25 8.82 2jwlA13 ILE 35 HA 0.04 0.40 1.22 -0.75 4.18 5.09 2jwlA13 ILE 35 HB 0.05 0.10 0.03 -0.04 1.89 2.02 2jwlA13 ILE 35 HG12 0.04 -0.05 0.03 -0.04 1.49 1.47 2jwlA13 ILE 35 HG13 0.03 -0.01 -0.09 -0.04 1.21 1.10 2jwlA13 ILE 35 HG23 0.06 0.01 -0.29 -0.04 0.93 0.67 2jwlA13 ILE 35 HD13 0.04 0.01 -0.11 -0.04 0.88 0.78 2jwlA13 SER 36 H 0.02 0.74 0.34 -0.55 8.46 9.02 2jwlA13 SER 36 HA 0.01 0.34 1.11 -0.75 4.49 5.20 2jwlA13 SER 36 HB2 0.01 -0.05 -0.08 -0.04 3.95 3.78 2jwlA13 SER 36 HB3 -0.00 -0.04 0.09 -0.04 3.93 3.94 2jwlA13 ILE 37 H 0.00 0.89 0.27 -0.55 8.25 8.86 2jwlA13 ILE 37 HA -0.03 0.17 0.96 -0.75 4.18 4.52 2jwlA13 ILE 37 HB 0.00 0.01 0.17 -0.04 1.89 2.03 2jwlA13 ILE 37 HG12 0.01 0.04 -0.09 -0.04 1.49 1.41 2jwlA13 ILE 37 HG13 0.01 -0.11 -0.42 -0.04 1.21 0.65 2jwlA13 ILE 37 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.81 2jwlA13 ILE 37 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.78 2jwlA13 GLY 38 H -0.04 0.53 0.18 -0.55 8.43 8.55 2jwlA13 GLY 38 HA2 -0.03 0.22 0.47 -0.51 4.01 4.17 2jwlA13 GLY 38 HA3 -0.02 -0.01 0.44 -0.51 4.01 3.91 2jwlA13 GLY 39 H -0.02 0.13 -0.35 -0.55 8.43 7.65 2jwlA13 GLY 39 HA2 -0.01 -0.02 0.23 -0.51 4.01 3.71 2jwlA13 GLY 39 HA3 -0.01 0.18 0.64 -0.51 4.01 4.32 2jwlA13 GLU 40 H -0.00 0.60 -0.51 -0.55 8.60 8.14 2jwlA13 GLU 40 HA 0.00 0.10 0.78 -0.75 4.29 4.41 2jwlA13 GLU 40 HB2 0.00 0.03 0.05 -0.04 2.09 2.12 2jwlA13 GLU 40 HB3 0.00 0.07 0.14 -0.04 1.99 2.16 2jwlA13 GLU 40 HG2 0.01 0.03 -0.24 -0.04 2.34 2.09 2jwlA13 GLU 40 HG3 0.00 -0.01 0.02 -0.04 2.34 2.32 2jwlA13 ARG 41 H 0.01 0.19 0.19 -0.55 8.46 8.29 2jwlA13 ARG 41 HA 0.01 0.22 0.93 -0.75 4.34 4.74 2jwlA13 ARG 41 HB2 0.01 0.03 -0.06 -0.04 1.90 1.83 2jwlA13 ARG 41 HB3 0.01 -0.01 0.09 -0.04 1.80 1.85 2jwlA13 ARG 41 HG2 0.02 0.04 -0.20 -0.04 1.67 1.49 2jwlA13 ARG 41 HG3 0.01 -0.02 -0.15 -0.04 1.67 1.48 2jwlA13 ARG 41 HD2 0.01 -0.04 -0.41 -0.04 3.22 2.74 2jwlA13 ARG 41 HD3 0.01 -0.05 -0.20 -0.04 3.22 2.95 2jwlA13 GLN 42 H 0.02 0.80 0.37 -0.55 8.47 9.12 2jwlA13 GLN 42 HA 0.02 0.17 1.01 -0.75 4.36 4.80 2jwlA13 GLN 42 HB2 0.03 -0.10 0.09 -0.04 2.15 2.13 2jwlA13 GLN 42 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 2jwlA13 GLN 42 HG2 0.02 -0.04 -0.38 -0.04 2.40 1.96 2jwlA13 GLN 42 HG3 0.02 0.04 0.01 -0.04 2.39 2.43 2jwlA13 GLN 42 HE21 0.03 -0.04 -0.05 -0.04 6.97 6.86 2jwlA13 GLN 42 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 2jwlA13 GLU 43 H 0.02 0.24 0.18 -0.55 8.60 8.49 2jwlA13 GLU 43 HA 0.03 0.12 1.03 -0.75 4.29 4.72 2jwlA13 GLU 43 HB2 0.01 0.02 -0.07 -0.04 2.09 2.02 2jwlA13 GLU 43 HB3 0.01 0.05 -0.02 -0.04 1.99 1.99 2jwlA13 GLU 43 HG2 0.01 -0.06 0.03 -0.04 2.34 2.28 2jwlA13 GLU 43 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 2jwlA13 GLY 44 H 0.02 0.15 0.18 -0.55 8.43 8.24 2jwlA13 GLY 44 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 2jwlA13 GLY 44 HA3 0.02 0.13 0.61 -0.51 4.01 4.26 2jwlA13 LEU 45 H 0.06 0.38 0.13 -0.55 8.37 8.40 2jwlA13 LEU 45 HA 0.06 0.12 0.67 -0.75 4.35 4.44 2jwlA13 LEU 45 HB2 0.12 0.01 -0.08 -0.04 1.64 1.64 2jwlA13 LEU 45 HB3 0.07 -0.07 -0.03 -0.04 1.64 1.57 2jwlA13 LEU 45 HG 0.05 0.02 -0.35 -0.04 1.64 1.32 2jwlA13 LEU 45 HD13 0.06 -0.05 -0.11 -0.04 0.93 0.79 2jwlA13 LEU 45 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.76 2jwlA13 THR 46 H 0.07 0.08 0.18 -0.55 8.28 8.06 2jwlA13 THR 46 HA 0.14 0.35 0.72 -0.75 4.39 4.84 2jwlA13 THR 46 HB 0.07 -0.03 0.20 -0.04 4.32 4.52 2jwlA13 THR 46 HG23 0.04 0.06 0.05 -0.04 1.22 1.33 2jwlA13 GLU 47 H 0.15 0.24 0.19 -0.55 8.60 8.64 2jwlA13 GLU 47 HA -0.09 0.14 0.43 -0.75 4.29 4.02 2jwlA13 GLU 47 HB2 -0.02 0.07 0.02 -0.04 2.09 2.13 2jwlA13 GLU 47 HB3 0.20 0.05 0.10 -0.04 1.99 2.30 2jwlA13 GLU 47 HG2 0.08 -0.11 0.19 -0.04 2.34 2.45 2jwlA13 GLU 47 HG3 0.03 0.06 -0.02 -0.04 2.34 2.37 2jwlA13 GLU 48 H 0.03 0.10 -0.01 -0.55 8.60 8.17 2jwlA13 GLU 48 HA -0.00 0.16 0.40 -0.75 4.29 4.08 2jwlA13 GLU 48 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 2jwlA13 GLU 48 HB3 0.02 -0.03 0.06 -0.04 1.99 1.99 2jwlA13 GLU 48 HG2 0.01 0.01 -0.13 -0.04 2.34 2.18 2jwlA13 GLU 48 HG3 0.00 0.04 0.05 -0.04 2.34 2.39 2jwlA13 MET 49 H 0.03 -0.02 -0.38 -0.55 8.47 7.55 2jwlA13 MET 49 HA 0.02 0.13 0.50 -0.75 4.52 4.41 2jwlA13 MET 49 HB2 0.03 -0.06 0.10 -0.04 2.15 2.18 2jwlA13 MET 49 HB3 0.04 0.02 0.02 -0.04 2.03 2.07 2jwlA13 MET 49 HG2 0.02 0.02 0.00 -0.04 2.63 2.63 2jwlA13 MET 49 HG3 0.02 0.03 0.03 -0.04 2.56 2.60 2jwlA13 MET 49 HE3 0.03 0.02 -0.05 -0.04 2.10 2.06 2jwlA13 VAL 50 H 0.01 0.54 -0.20 -0.55 8.24 8.04 2jwlA13 VAL 50 HA 0.01 0.02 0.31 -0.75 4.13 3.71 2jwlA13 VAL 50 HB -0.03 0.14 -0.02 -0.04 2.12 2.17 2jwlA13 VAL 50 HG13 -0.24 0.01 -0.06 -0.04 0.97 0.64 2jwlA13 VAL 50 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.75 2jwlA13 THR 51 H -0.03 0.35 -0.45 -0.55 8.28 7.60 2jwlA13 THR 51 HA -0.04 0.05 0.35 -0.75 4.39 3.99 2jwlA13 THR 51 HB -0.02 0.13 0.12 -0.04 4.32 4.51 2jwlA13 THR 51 HG23 -0.03 0.00 -0.06 -0.04 1.22 1.09 2jwlA13 GLN 52 H 0.00 0.37 -0.13 -0.55 8.47 8.17 2jwlA13 GLN 52 HA 0.01 0.04 0.35 -0.75 4.36 4.01 2jwlA13 GLN 52 HB2 0.01 0.05 0.17 -0.04 2.15 2.34 2jwlA13 GLN 52 HB3 0.02 0.07 0.16 -0.04 2.02 2.23 2jwlA13 GLN 52 HG2 0.02 0.00 -0.13 -0.04 2.40 2.25 2jwlA13 GLN 52 HG3 0.01 -0.00 0.04 -0.04 2.39 2.41 2jwlA13 GLN 52 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2jwlA13 GLN 52 HE22 0.01 0.02 -0.01 -0.04 7.69 7.66 2jwlA13 LEU 53 H 0.02 0.52 -0.18 -0.55 8.37 8.18 2jwlA13 LEU 53 HA 0.04 0.03 0.41 -0.75 4.35 4.08 2jwlA13 LEU 53 HB2 0.04 0.06 0.06 -0.04 1.64 1.77 2jwlA13 LEU 53 HB3 0.05 -0.02 -0.03 -0.04 1.64 1.60 2jwlA13 LEU 53 HG 0.03 0.08 0.04 -0.04 1.64 1.74 2jwlA13 LEU 53 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.77 2jwlA13 LEU 53 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 2jwlA13 SER 54 H 0.04 0.57 -0.13 -0.55 8.46 8.40 2jwlA13 SER 54 HA 0.22 -0.01 0.36 -0.75 4.49 4.30 2jwlA13 SER 54 HB2 -0.01 0.10 0.17 -0.04 3.95 4.17 2jwlA13 SER 54 HB3 -0.05 -0.02 -0.03 -0.04 3.93 3.79 2jwlA13 ARG 55 H 0.04 0.65 -0.18 -0.55 8.46 8.43 2jwlA13 ARG 55 HA 0.10 0.11 0.41 -0.75 4.34 4.20 2jwlA13 ARG 55 HB2 0.02 0.19 0.13 -0.04 1.90 2.19 2jwlA13 ARG 55 HB3 0.04 -0.03 -0.04 -0.04 1.80 1.72 2jwlA13 ARG 55 HG2 0.01 0.07 0.04 -0.04 1.67 1.75 2jwlA13 ARG 55 HG3 0.00 -0.09 0.02 -0.04 1.67 1.56 2jwlA13 ARG 55 HD2 0.04 -0.08 -0.03 -0.04 3.22 3.11 2jwlA13 ARG 55 HD3 0.07 0.11 0.05 -0.04 3.22 3.41 2jwlA13 GLN 56 H 0.06 0.51 -0.12 -0.55 8.47 8.37 2jwlA13 GLN 56 HA 0.04 0.03 0.43 -0.75 4.36 4.11 2jwlA13 GLN 56 HB2 0.03 0.05 0.14 -0.04 2.15 2.33 2jwlA13 GLN 56 HB3 0.05 0.05 0.15 -0.04 2.02 2.23 2jwlA13 GLN 56 HG2 0.03 -0.01 -0.10 -0.04 2.40 2.27 2jwlA13 GLN 56 HG3 0.03 -0.02 0.06 -0.04 2.39 2.41 2jwlA13 GLN 56 HE21 0.02 0.02 -0.03 -0.04 6.97 6.94 2jwlA13 GLN 56 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.59 2jwlA13 GLU 57 H 0.13 0.59 -0.16 -0.55 8.60 8.61 2jwlA13 GLU 57 HA 0.07 0.01 0.47 -0.75 4.29 4.09 2jwlA13 GLU 57 HB2 0.20 0.11 0.10 -0.04 2.09 2.46 2jwlA13 GLU 57 HB3 0.06 -0.06 0.04 -0.04 1.99 1.99 2jwlA13 GLU 57 HG2 0.08 0.16 0.08 -0.04 2.34 2.61 2jwlA13 GLU 57 HG3 0.07 -0.08 -0.05 -0.04 2.34 2.23 2jwlA13 PHE 58 H 0.34 0.44 -0.19 -0.55 8.34 8.38 2jwlA13 PHE 58 HA 0.21 0.18 0.55 -0.75 4.62 4.80 2jwlA13 PHE 58 HB2 0.26 -0.01 0.14 -0.04 3.15 3.50 2jwlA13 PHE 58 HB3 0.05 0.06 0.11 -0.04 3.06 3.24 2jwlA13 PHE 58 HD2 0.14 0.03 0.09 -0.04 7.28 7.50 2jwlA13 PHE 58 HE2 0.05 0.08 0.11 -0.04 7.38 7.58 2jwlA13 PHE 58 HZ 0.03 -0.08 0.06 -0.04 7.32 7.28 2jwlA13 ASP 59 H 0.08 0.42 -0.25 -0.55 8.40 8.11 2jwlA13 ASP 59 HA -0.20 0.07 0.46 -0.75 4.63 4.20 2jwlA13 ASP 59 HB2 -0.01 0.06 0.09 -0.04 2.71 2.81 2jwlA13 ASP 59 HB3 -0.00 0.03 0.08 -0.04 2.70 2.77 2jwlA13 LYS 60 H 0.01 0.27 -0.37 -0.55 8.42 7.78 2jwlA13 LYS 60 HA -0.02 0.07 0.66 -0.75 4.32 4.27 2jwlA13 LYS 60 HB2 0.01 0.13 0.14 -0.04 1.87 2.11 2jwlA13 LYS 60 HB3 0.01 0.02 0.05 -0.04 1.79 1.82 2jwlA13 LYS 60 HG2 -0.00 -0.04 0.05 -0.04 1.46 1.43 2jwlA13 LYS 60 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.45 2jwlA13 LYS 60 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 2jwlA13 LYS 60 HD3 0.00 -0.05 0.00 -0.04 1.68 1.59 2jwlA13 LYS 60 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 2jwlA13 LYS 60 HE3 0.00 -0.04 0.00 -0.04 2.99 2.92 2jwlA13 ASP 61 H 0.02 0.47 -0.17 -0.55 8.40 8.18 2jwlA13 ASP 61 HA -0.01 0.08 0.89 -0.75 4.63 4.84 2jwlA13 ASP 61 HB2 0.03 0.13 0.13 -0.04 2.71 2.97 2jwlA13 ASP 61 HB3 0.03 -0.14 0.02 -0.04 2.70 2.57 2jwlA13 ASN 62 H -0.05 0.16 0.05 -0.55 8.53 8.14 2jwlA13 ASN 62 HA -0.33 0.32 0.61 -0.75 4.76 4.60 2jwlA13 ASN 62 HB2 -0.05 -0.07 0.05 -0.04 2.88 2.78 2jwlA13 ASN 62 HB3 -0.12 0.01 0.14 -0.04 2.79 2.78 2jwlA13 ASN 62 HD21 -0.27 -0.03 0.04 -0.04 7.03 6.74 2jwlA13 ASN 62 HD22 -0.20 0.01 0.01 -0.04 7.74 7.52 2jwlA13 ASN 63 H 0.05 0.03 -0.28 -0.55 8.53 7.78 2jwlA13 ASN 63 HA 0.12 0.25 0.80 -0.75 4.76 5.18 2jwlA13 ASN 63 HB2 0.04 -0.03 0.01 -0.04 2.88 2.86 2jwlA13 ASN 63 HB3 0.03 -0.02 0.03 -0.04 2.79 2.80 2jwlA13 ASN 63 HD21 0.02 -0.03 0.10 -0.04 7.03 7.08 2jwlA13 ASN 63 HD22 0.02 -0.00 0.05 -0.04 7.74 7.77 2jwlA13 THR 64 H 0.21 0.30 -0.48 -0.55 8.28 7.77 2jwlA13 THR 64 HA -0.04 -0.04 0.42 -0.75 4.39 3.98 2jwlA13 THR 64 HB -0.42 -0.04 -0.12 -0.04 4.32 3.70 2jwlA13 THR 64 HG23 -0.03 -0.01 -0.02 -0.04 1.22 1.12 2jwlA13 LEU 65 H -0.07 0.08 0.21 -0.55 8.37 8.05 2jwlA13 LEU 65 HA 0.01 0.09 0.47 -0.75 4.35 4.17 2jwlA13 LEU 65 HB2 -0.01 0.07 0.12 -0.04 1.64 1.78 2jwlA13 LEU 65 HB3 -0.06 -0.12 0.20 -0.04 1.64 1.63 2jwlA13 LEU 65 HG -0.02 -0.05 -0.26 -0.04 1.64 1.27 2jwlA13 LEU 65 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 2jwlA13 LEU 65 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.82 2jwlA13 PHE 66 H 0.12 0.19 0.25 -0.55 8.34 8.35 2jwlA13 PHE 66 HA -0.03 0.25 0.99 -0.75 4.62 5.08 2jwlA13 PHE 66 HB2 -0.12 0.06 0.15 -0.04 3.15 3.21 2jwlA13 PHE 66 HB3 -0.08 -0.09 -0.07 -0.04 3.06 2.78 2jwlA13 PHE 66 HD2 -0.14 0.06 0.01 -0.04 7.28 7.16 2jwlA13 PHE 66 HE2 -0.04 -0.02 0.01 -0.04 7.38 7.29 2jwlA13 PHE 66 HZ 0.06 0.07 0.03 -0.04 7.32 7.44 2jwlA13 LEU 67 H 0.08 0.55 0.34 -0.55 8.37 8.79 2jwlA13 LEU 67 HA 0.06 0.12 0.84 -0.75 4.35 4.60 2jwlA13 LEU 67 HB2 0.02 -0.01 0.03 -0.04 1.64 1.64 2jwlA13 LEU 67 HB3 0.02 0.04 -0.20 -0.04 1.64 1.46 2jwlA13 LEU 67 HG 0.00 0.18 0.10 -0.04 1.64 1.88 2jwlA13 LEU 67 HD13 0.02 -0.05 -0.20 -0.04 0.93 0.65 2jwlA13 LEU 67 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.71 2jwlA13 VAL 68 H 0.04 0.21 0.17 -0.55 8.24 8.11 2jwlA13 VAL 68 HA 0.05 0.31 1.10 -0.75 4.13 4.83 2jwlA13 VAL 68 HB 0.04 -0.01 0.09 -0.04 2.12 2.20 2jwlA13 VAL 68 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.86 2jwlA13 VAL 68 HG23 0.04 0.03 -0.20 -0.04 0.95 0.77 2jwlA13 GLY 69 H 0.05 0.66 0.40 -0.55 8.43 9.00 2jwlA13 GLY 69 HA2 0.03 0.16 0.91 -0.51 4.01 4.59 2jwlA13 GLY 69 HA3 0.03 0.04 0.30 -0.51 4.01 3.86 2jwlA13 GLY 70 H 0.02 0.23 0.20 -0.55 8.43 8.33 2jwlA13 GLY 70 HA2 0.05 0.08 1.06 -0.51 4.01 4.69 2jwlA13 GLY 70 HA3 0.05 0.05 0.34 -0.51 4.01 3.93 2jwlA13 ALA 71 H 0.02 0.40 0.25 -0.55 8.40 8.52 2jwlA13 ALA 71 HA 0.01 0.13 0.57 -0.75 4.34 4.29 2jwlA13 ALA 71 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 2jwlA13 LYS 72 H -0.00 0.15 0.18 -0.55 8.42 8.19 2jwlA13 LYS 72 HA -0.00 0.13 0.41 -0.75 4.32 4.10 2jwlA13 LYS 72 HB2 -0.00 -0.04 0.14 -0.04 1.87 1.93 2jwlA13 LYS 72 HB3 -0.00 0.04 0.02 -0.04 1.79 1.81 2jwlA13 LYS 72 HG2 -0.01 0.02 0.05 -0.04 1.46 1.48 2jwlA13 LYS 72 HG3 -0.01 0.04 0.07 -0.04 1.46 1.52 2jwlA13 LYS 72 HD2 -0.01 0.05 0.04 -0.04 1.69 1.73 2jwlA13 LYS 72 HD3 -0.00 -0.06 0.09 -0.04 1.68 1.66 2jwlA13 LYS 72 HE2 -0.00 0.03 0.05 -0.04 2.99 3.03 2jwlA13 LYS 72 HE3 -0.00 -0.08 0.12 -0.04 2.99 2.99 2jwlA13 GLU 73 H -0.00 0.01 -0.24 -0.55 8.60 7.83 2jwlA13 GLU 73 HA 0.00 0.14 0.52 -0.75 4.29 4.20 2jwlA13 GLU 73 HB2 -0.00 -0.01 0.03 -0.04 2.09 2.06 2jwlA13 GLU 73 HB3 -0.00 0.01 0.08 -0.04 1.99 2.04 2jwlA13 GLU 73 HG2 -0.00 0.02 0.02 -0.04 2.34 2.33 2jwlA13 GLU 73 HG3 -0.00 0.04 -0.04 -0.04 2.34 2.30 2jwlA13 VAL 74 H 0.01 0.29 -0.54 -0.55 8.24 7.45 2jwlA13 VAL 74 HA 0.01 0.12 0.63 -0.75 4.13 4.13 2jwlA13 VAL 74 HB 0.03 0.10 0.06 -0.04 2.12 2.27 2jwlA13 VAL 74 HG13 0.05 0.04 -0.07 -0.04 0.97 0.95 2jwlA13 VAL 74 HG23 -0.00 -0.02 -0.12 -0.04 0.95 0.77 2jwlA13 PRO 75 HA 0.05 0.14 0.42 -0.51 4.44 4.54 2jwlA13 PRO 75 HB2 0.03 -0.15 0.04 -0.04 2.28 2.16 2jwlA13 PRO 75 HB3 0.03 0.13 0.12 -0.04 2.02 2.26 2jwlA13 PRO 75 HG2 0.03 -0.13 0.11 -0.04 2.03 2.00 2jwlA13 PRO 75 HG3 0.02 0.10 0.09 -0.04 2.03 2.19 2jwlA13 PRO 75 HD2 0.02 0.09 0.21 -0.04 3.68 3.96 2jwlA13 PRO 75 HD3 0.01 0.26 0.21 -0.04 3.65 4.09 2jwlA13 TYR 76 H 0.16 0.23 0.20 -0.55 8.29 8.33 2jwlA13 TYR 76 HA 0.01 0.14 0.43 -0.75 4.56 4.38 2jwlA13 TYR 76 HB2 0.00 0.11 0.15 -0.04 3.06 3.28 2jwlA13 TYR 76 HB3 0.00 -0.01 0.12 -0.04 2.98 3.05 2jwlA13 TYR 76 HD2 0.00 -0.04 0.09 -0.04 7.15 7.17 2jwlA13 TYR 76 HE2 0.00 0.02 -0.03 -0.04 6.85 6.81 2jwlA13 GLU 77 H 0.03 0.12 -0.18 -0.55 8.60 8.03 2jwlA13 GLU 77 HA -0.20 0.10 0.37 -0.75 4.29 3.81 2jwlA13 GLU 77 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.05 2jwlA13 GLU 77 HB3 -0.04 0.05 0.00 -0.04 1.99 1.96 2jwlA13 GLU 77 HG2 -0.08 -0.04 0.04 -0.04 2.34 2.22 2jwlA13 GLU 77 HG3 -0.02 0.04 0.03 -0.04 2.34 2.35 2jwlA13 GLU 78 H 0.04 0.31 -0.52 -0.55 8.60 7.88 2jwlA13 GLU 78 HA 0.03 0.09 0.51 -0.75 4.29 4.17 2jwlA13 GLU 78 HB2 0.05 0.18 0.13 -0.04 2.09 2.41 2jwlA13 GLU 78 HB3 0.08 0.01 -0.01 -0.04 1.99 2.03 2jwlA13 GLU 78 HG2 0.03 0.05 0.09 -0.04 2.34 2.46 2jwlA13 GLU 78 HG3 0.06 -0.05 0.07 -0.04 2.34 2.38 2jwlA13 VAL 79 H 0.11 0.31 -0.18 -0.55 8.24 7.93 2jwlA13 VAL 79 HA 0.11 0.02 0.39 -0.75 4.13 3.89 2jwlA13 VAL 79 HB 0.37 0.11 0.09 -0.04 2.12 2.65 2jwlA13 VAL 79 HG13 0.12 -0.01 -0.07 -0.04 0.97 0.97 2jwlA13 VAL 79 HG23 0.16 0.01 0.02 -0.04 0.95 1.10 2jwlA13 ILE 80 H -0.05 0.44 -0.24 -0.55 8.25 7.86 2jwlA13 ILE 80 HA -0.03 0.06 0.37 -0.75 4.18 3.82 2jwlA13 ILE 80 HB -0.14 0.13 0.12 -0.04 1.89 1.96 2jwlA13 ILE 80 HG12 -0.56 0.22 0.04 -0.04 1.49 1.15 2jwlA13 ILE 80 HG13 -0.47 -0.02 -0.01 -0.04 1.21 0.66 2jwlA13 ILE 80 HG23 -0.11 -0.00 -0.06 -0.04 0.93 0.72 2jwlA13 ILE 80 HD13 -0.30 -0.01 -0.03 -0.04 0.88 0.50 2jwlA13 LYS 81 H -0.02 0.40 -0.22 -0.55 8.42 8.02 2jwlA13 LYS 81 HA -0.02 0.03 0.36 -0.75 4.32 3.93 2jwlA13 LYS 81 HB2 0.02 0.10 0.23 -0.04 1.87 2.18 2jwlA13 LYS 81 HB3 0.02 -0.04 -0.02 -0.04 1.79 1.71 2jwlA13 LYS 81 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 2jwlA13 LYS 81 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 2jwlA13 LYS 81 HD2 -0.04 -0.05 0.11 -0.04 1.69 1.67 2jwlA13 LYS 81 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 2jwlA13 LYS 81 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2jwlA13 LYS 81 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.88 2jwlA13 ALA 82 H 0.03 0.55 -0.26 -0.55 8.40 8.17 2jwlA13 ALA 82 HA -0.07 -0.02 0.35 -0.75 4.34 3.84 2jwlA13 ALA 82 HB3 0.03 0.04 0.06 -0.04 1.41 1.50 2jwlA13 LEU 83 H 0.01 0.63 -0.10 -0.55 8.37 8.36 2jwlA13 LEU 83 HA -0.02 0.00 0.38 -0.75 4.35 3.96 2jwlA13 LEU 83 HB2 -0.00 0.12 0.16 -0.04 1.64 1.88 2jwlA13 LEU 83 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 2jwlA13 LEU 83 HG 0.05 0.13 0.01 -0.04 1.64 1.79 2jwlA13 LEU 83 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.91 2jwlA13 LEU 83 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 2jwlA13 ASN 84 H -0.02 0.61 -0.27 -0.55 8.53 8.30 2jwlA13 ASN 84 HA -0.01 0.01 0.40 -0.75 4.76 4.40 2jwlA13 ASN 84 HB2 -0.03 0.16 0.12 -0.04 2.88 3.09 2jwlA13 ASN 84 HB3 -0.02 0.04 0.05 -0.04 2.79 2.83 2jwlA13 ASN 84 HD21 -0.03 -0.03 -0.06 -0.04 7.03 6.87 2jwlA13 ASN 84 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.62 2jwlA13 LEU 85 H -0.03 0.61 -0.14 -0.55 8.37 8.26 2jwlA13 LEU 85 HA -0.03 0.02 0.42 -0.75 4.35 4.00 2jwlA13 LEU 85 HB2 -0.09 0.12 0.10 -0.04 1.64 1.73 2jwlA13 LEU 85 HB3 -0.07 -0.06 0.01 -0.04 1.64 1.48 2jwlA13 LEU 85 HG -0.05 0.23 -0.05 -0.04 1.64 1.73 2jwlA13 LEU 85 HD13 -0.08 -0.03 -0.06 -0.04 0.93 0.72 2jwlA13 LEU 85 HD23 -0.02 -0.04 -0.05 -0.04 0.89 0.75 2jwlA13 LEU 86 H -0.06 0.49 -0.23 -0.55 8.37 8.02 2jwlA13 LEU 86 HA -0.14 0.06 0.38 -0.75 4.35 3.89 2jwlA13 LEU 86 HB2 -0.09 0.16 0.13 -0.04 1.64 1.81 2jwlA13 LEU 86 HB3 -0.21 -0.07 -0.09 -0.04 1.64 1.23 2jwlA13 LEU 86 HG -0.09 -0.01 -0.09 -0.04 1.64 1.41 2jwlA13 LEU 86 HD13 -0.27 0.00 -0.07 -0.04 0.93 0.55 2jwlA13 LEU 86 HD23 -0.10 0.06 -0.11 -0.04 0.89 0.70 2jwlA13 HIS 87 H 0.03 0.54 -0.18 -0.55 8.41 8.25 2jwlA13 HIS 87 HA -0.11 -0.23 0.45 -0.75 4.63 3.99 2jwlA13 HIS 87 HB2 -0.07 0.07 0.12 -0.04 3.26 3.35 2jwlA13 HIS 87 HB3 -0.05 0.14 0.15 -0.04 3.20 3.39 2jwlA13 HIS 87 HD2 -0.03 0.02 -0.14 -0.04 6.97 6.77 2jwlA13 HIS 87 HE1 -0.02 0.02 -0.00 -0.04 7.75 7.70 2jwlA13 LEU 88 H 0.02 0.47 -0.25 -0.55 8.37 8.07 2jwlA13 LEU 88 HA -0.03 0.02 0.40 -0.75 4.35 3.98 2jwlA13 LEU 88 HB2 -0.00 0.12 0.18 -0.04 1.64 1.90 2jwlA13 LEU 88 HB3 -0.03 0.04 0.03 -0.04 1.64 1.65 2jwlA13 LEU 88 HG 0.01 -0.02 0.07 -0.04 1.64 1.66 2jwlA13 LEU 88 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 2jwlA13 LEU 88 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2jwlA13 ALA 89 H -0.08 0.33 -0.34 -0.55 8.40 7.76 2jwlA13 ALA 89 HA -0.05 0.12 0.64 -0.75 4.34 4.29 2jwlA13 ALA 89 HB3 -0.06 -0.01 0.08 -0.04 1.41 1.38 2jwlA13 GLY 90 H -0.17 0.36 -0.61 -0.55 8.43 7.47 2jwlA13 GLY 90 HA2 -0.20 -0.01 0.29 -0.51 4.01 3.58 2jwlA13 GLY 90 HA3 -0.05 0.03 0.37 -0.51 4.01 3.85 2jwlA13 ILE 91 H -0.26 0.45 0.00 -0.55 8.25 7.89 2jwlA13 ILE 91 HA -0.97 0.25 0.73 -0.75 4.18 3.43 2jwlA13 ILE 91 HB -0.48 -0.11 -0.04 -0.04 1.89 1.22 2jwlA13 ILE 91 HG12 -0.45 -0.10 -0.17 -0.04 1.49 0.73 2jwlA13 ILE 91 HG13 -0.36 0.13 -0.26 -0.04 1.21 0.68 2jwlA13 ILE 91 HG23 -1.87 -0.01 -0.08 -0.04 0.93 -1.08 2jwlA13 ILE 91 HD13 -0.17 -0.05 -0.17 -0.04 0.88 0.45 2jwlA13 LYS 92 H -0.25 0.01 -0.20 -0.55 8.42 7.43 2jwlA13 LYS 92 HA -0.16 0.25 0.42 -0.75 4.32 4.08 2jwlA13 LYS 92 HB2 -0.19 -0.05 -0.35 -0.04 1.87 1.24 2jwlA13 LYS 92 HB3 -0.03 -0.03 -0.02 -0.04 1.79 1.67 2jwlA13 LYS 92 HG2 -0.07 0.13 0.11 -0.04 1.46 1.59 2jwlA13 LYS 92 HG3 -0.03 0.00 -0.03 -0.04 1.46 1.36 2jwlA13 LYS 92 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 2jwlA13 LYS 92 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.59 2jwlA13 LYS 92 HE2 -0.00 0.03 0.04 -0.04 2.99 3.01 2jwlA13 LYS 92 HE3 0.01 0.02 0.03 -0.04 2.99 3.01