============================================================================= 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 3 0.840 3.337 21.022 -6.439 -99.200 -91.000 TYR 29 0.840 2.304 -10.866 -6.570 -99.200 -91.000 TRP 43 1.040 -2.984 1.010 -3.401 -99.200 -91.000 TRP6 43 1.020 -2.363 3.282 -3.560 -99.200 -91.000 PHE 52 1.000 -0.933 -16.564 -3.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwsA19 THR 1 HA -0.01 -0.01 0.21 -0.75 4.39 3.83 2jwsA19 THR 1 HB -0.02 -0.13 0.10 -0.04 4.32 4.23 2jwsA19 THR 1 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.14 2jwsA19 THR 2 H -0.03 0.17 0.13 -0.55 8.28 8.00 2jwsA19 THR 2 HA -0.17 0.23 0.90 -0.75 4.39 4.60 2jwsA19 THR 2 HB -0.18 -0.15 -0.05 -0.04 4.32 3.90 2jwsA19 THR 2 HG23 -0.22 0.03 0.00 -0.04 1.22 0.99 2jwsA19 TYR 3 H -0.68 0.22 0.10 -0.55 8.29 7.38 2jwsA19 TYR 3 HA 0.01 0.19 0.73 -0.75 4.56 4.73 2jwsA19 TYR 3 HB2 0.01 0.01 0.22 -0.04 3.06 3.25 2jwsA19 TYR 3 HB3 0.01 0.05 0.06 -0.04 2.98 3.05 2jwsA19 TYR 3 HD2 0.01 0.02 -0.11 -0.04 7.15 7.02 2jwsA19 TYR 3 HE2 0.01 0.02 -0.01 -0.04 6.85 6.82 2jwsA19 LYS 4 H -0.07 0.10 -0.64 -0.55 8.42 7.26 2jwsA19 LYS 4 HA 0.08 0.08 0.61 -0.75 4.32 4.34 2jwsA19 LYS 4 HB2 0.07 -0.02 -0.27 -0.04 1.87 1.61 2jwsA19 LYS 4 HB3 -0.01 0.02 0.14 -0.04 1.79 1.90 2jwsA19 LYS 4 HG2 0.12 0.08 0.08 -0.04 1.46 1.70 2jwsA19 LYS 4 HG3 0.08 0.01 -0.01 -0.04 1.46 1.50 2jwsA19 LYS 4 HD2 0.05 -0.08 -0.22 -0.04 1.69 1.40 2jwsA19 LYS 4 HD3 0.05 0.01 -0.06 -0.04 1.68 1.64 2jwsA19 LYS 4 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2jwsA19 LYS 4 HE3 0.02 0.00 -0.24 -0.04 2.99 2.73 2jwsA19 LEU 5 H 0.04 0.02 0.06 -0.55 8.37 7.94 2jwsA19 LEU 5 HA 0.03 0.30 0.95 -0.75 4.35 4.88 2jwsA19 LEU 5 HB2 0.05 -0.11 0.03 -0.04 1.64 1.57 2jwsA19 LEU 5 HB3 0.05 0.05 0.09 -0.04 1.64 1.79 2jwsA19 LEU 5 HG 0.01 0.04 -0.02 -0.04 1.64 1.63 2jwsA19 LEU 5 HD13 -0.02 -0.00 -0.27 -0.04 0.93 0.59 2jwsA19 LEU 5 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.73 2jwsA19 ILE 6 H 0.05 0.01 0.10 -0.55 8.25 7.85 2jwsA19 ILE 6 HA 0.04 0.05 0.35 -0.75 4.18 3.87 2jwsA19 ILE 6 HB 0.04 0.08 -0.32 -0.04 1.89 1.65 2jwsA19 ILE 6 HG12 0.03 0.03 -0.03 -0.04 1.49 1.48 2jwsA19 ILE 6 HG13 0.03 -0.07 0.09 -0.04 1.21 1.23 2jwsA19 ILE 6 HG23 0.06 -0.04 -0.13 -0.04 0.93 0.78 2jwsA19 ILE 6 HD13 0.02 0.00 -0.05 -0.04 0.88 0.82 2jwsA19 LEU 7 H 0.09 0.17 -0.74 -0.55 8.37 7.33 2jwsA19 LEU 7 HA 0.12 0.04 0.29 -0.75 4.35 4.04 2jwsA19 LEU 7 HB2 0.05 0.17 -0.16 -0.04 1.64 1.66 2jwsA19 LEU 7 HB3 0.06 -0.19 0.16 -0.04 1.64 1.62 2jwsA19 LEU 7 HG 0.05 0.01 -0.01 -0.04 1.64 1.65 2jwsA19 LEU 7 HD13 0.03 0.02 -0.04 -0.04 0.93 0.90 2jwsA19 LEU 7 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 2jwsA19 ASN 8 H 0.07 0.24 0.44 -0.55 8.53 8.73 2jwsA19 ASN 8 HA 0.06 0.02 0.39 -0.75 4.76 4.47 2jwsA19 ASN 8 HB2 0.09 0.11 -0.59 -0.04 2.88 2.45 2jwsA19 ASN 8 HB3 0.11 -0.00 0.28 -0.04 2.79 3.14 2jwsA19 ASN 8 HD21 0.04 0.06 -0.12 -0.04 7.03 6.97 2jwsA19 ASN 8 HD22 0.03 0.02 -0.00 -0.04 7.74 7.74 2jwsA19 LEU 9 H 0.07 0.07 0.00 -0.55 8.37 7.97 2jwsA19 LEU 9 HA 0.10 0.21 0.50 -0.75 4.35 4.40 2jwsA19 LEU 9 HB2 0.01 -0.06 0.08 -0.04 1.64 1.63 2jwsA19 LEU 9 HB3 0.03 -0.01 0.14 -0.04 1.64 1.76 2jwsA19 LEU 9 HG -0.01 -0.11 -0.02 -0.04 1.64 1.46 2jwsA19 LEU 9 HD13 0.01 0.01 -0.18 -0.04 0.93 0.73 2jwsA19 LEU 9 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 2jwsA19 LYS 10 H 0.04 0.08 0.03 -0.55 8.42 8.02 2jwsA19 LYS 10 HA 0.03 0.16 0.36 -0.75 4.32 4.11 2jwsA19 LYS 10 HB2 0.02 -0.01 0.14 -0.04 1.87 1.98 2jwsA19 LYS 10 HB3 0.03 0.02 0.01 -0.04 1.79 1.81 2jwsA19 LYS 10 HG2 0.02 0.03 0.10 -0.04 1.46 1.56 2jwsA19 LYS 10 HG3 0.02 0.04 0.04 -0.04 1.46 1.52 2jwsA19 LYS 10 HD2 0.02 -0.03 -0.09 -0.04 1.69 1.55 2jwsA19 LYS 10 HD3 0.02 0.03 -0.04 -0.04 1.68 1.65 2jwsA19 LYS 10 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2jwsA19 LYS 10 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 2jwsA19 GLN 11 H 0.05 0.04 -0.51 -0.55 8.47 7.50 2jwsA19 GLN 11 HA 0.04 0.15 0.66 -0.75 4.36 4.45 2jwsA19 GLN 11 HB2 0.04 -0.07 0.04 -0.04 2.15 2.12 2jwsA19 GLN 11 HB3 0.05 0.12 -0.05 -0.04 2.02 2.09 2jwsA19 GLN 11 HG2 0.03 -0.02 0.08 -0.04 2.40 2.45 2jwsA19 GLN 11 HG3 0.02 0.01 -0.00 -0.04 2.39 2.38 2jwsA19 GLN 11 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2jwsA19 GLN 11 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 2jwsA19 ALA 12 H 0.09 0.19 -0.16 -0.55 8.40 7.97 2jwsA19 ALA 12 HA 0.12 0.08 0.42 -0.75 4.34 4.20 2jwsA19 ALA 12 HB3 0.21 -0.00 0.10 -0.04 1.41 1.68 2jwsA19 LYS 13 H 0.06 0.53 -0.22 -0.55 8.42 8.23 2jwsA19 LYS 13 HA 0.05 0.13 0.60 -0.75 4.32 4.35 2jwsA19 LYS 13 HB2 0.03 -0.06 -0.32 -0.04 1.87 1.48 2jwsA19 LYS 13 HB3 0.03 -0.02 0.04 -0.04 1.79 1.80 2jwsA19 LYS 13 HG2 0.03 0.02 -0.27 -0.04 1.46 1.20 2jwsA19 LYS 13 HG3 0.02 0.05 -0.14 -0.04 1.46 1.35 2jwsA19 LYS 13 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.55 2jwsA19 LYS 13 HD3 0.03 0.05 0.06 -0.04 1.68 1.78 2jwsA19 LYS 13 HE2 0.02 0.08 0.15 -0.04 2.99 3.21 2jwsA19 LYS 13 HE3 0.02 0.05 0.01 -0.04 2.99 3.02 2jwsA19 GLU 14 H 0.04 0.28 -0.21 -0.55 8.60 8.16 2jwsA19 GLU 14 HA 0.03 0.05 0.41 -0.75 4.29 4.03 2jwsA19 GLU 14 HB2 0.02 -0.02 0.12 -0.04 2.09 2.18 2jwsA19 GLU 14 HB3 0.03 0.36 0.31 -0.04 1.99 2.65 2jwsA19 GLU 14 HG2 0.03 -0.05 0.08 -0.04 2.34 2.35 2jwsA19 GLU 14 HG3 0.03 0.12 0.19 -0.04 2.34 2.64 2jwsA19 GLU 15 H 0.04 0.55 -0.25 -0.55 8.60 8.40 2jwsA19 GLU 15 HA 0.03 0.05 0.42 -0.75 4.29 4.03 2jwsA19 GLU 15 HB2 0.04 0.02 0.10 -0.04 2.09 2.20 2jwsA19 GLU 15 HB3 0.05 0.10 0.04 -0.04 1.99 2.15 2jwsA19 GLU 15 HG2 0.03 0.01 -0.05 -0.04 2.34 2.29 2jwsA19 GLU 15 HG3 0.03 -0.04 -0.02 -0.04 2.34 2.27 2jwsA19 ALA 16 H 0.06 0.13 -0.63 -0.55 8.40 7.42 2jwsA19 ALA 16 HA 0.06 0.03 0.42 -0.75 4.34 4.09 2jwsA19 ALA 16 HB3 0.07 0.09 0.19 -0.04 1.41 1.72 2jwsA19 ILE 17 H 0.04 0.70 -0.18 -0.55 8.25 8.26 2jwsA19 ILE 17 HA 0.04 -0.02 0.42 -0.75 4.18 3.87 2jwsA19 ILE 17 HB 0.03 0.20 0.20 -0.04 1.89 2.28 2jwsA19 ILE 17 HG12 0.03 0.25 -0.02 -0.04 1.49 1.72 2jwsA19 ILE 17 HG13 0.02 -0.03 0.01 -0.04 1.21 1.17 2jwsA19 ILE 17 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.84 2jwsA19 ILE 17 HD13 0.03 -0.02 0.04 -0.04 0.88 0.88 2jwsA19 LYS 18 H 0.03 0.43 -0.20 -0.55 8.42 8.12 2jwsA19 LYS 18 HA 0.02 0.02 0.37 -0.75 4.32 3.97 2jwsA19 LYS 18 HB2 0.02 0.17 0.10 -0.04 1.87 2.12 2jwsA19 LYS 18 HB3 0.02 -0.02 0.04 -0.04 1.79 1.78 2jwsA19 LYS 18 HG2 0.02 -0.04 0.06 -0.04 1.46 1.47 2jwsA19 LYS 18 HG3 0.02 0.01 0.04 -0.04 1.46 1.48 2jwsA19 LYS 18 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 2jwsA19 LYS 18 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2jwsA19 LYS 18 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2jwsA19 LYS 18 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2jwsA19 GLU 19 H 0.03 0.31 -0.52 -0.55 8.60 7.88 2jwsA19 GLU 19 HA 0.02 0.03 0.38 -0.75 4.29 3.97 2jwsA19 GLU 19 HB2 0.05 0.03 0.26 -0.04 2.09 2.39 2jwsA19 GLU 19 HB3 0.05 0.00 -0.03 -0.04 1.99 1.97 2jwsA19 GLU 19 HG2 0.05 -0.05 -0.10 -0.04 2.34 2.20 2jwsA19 GLU 19 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.30 2jwsA19 LEU 20 H 0.04 0.62 -0.02 -0.55 8.37 8.47 2jwsA19 LEU 20 HA 0.04 0.11 0.42 -0.75 4.35 4.18 2jwsA19 LEU 20 HB2 0.07 0.06 0.05 -0.04 1.64 1.78 2jwsA19 LEU 20 HB3 0.06 0.02 -0.01 -0.04 1.64 1.66 2jwsA19 LEU 20 HG 0.09 0.01 -0.15 -0.04 1.64 1.56 2jwsA19 LEU 20 HD13 0.13 0.02 -0.19 -0.04 0.93 0.85 2jwsA19 LEU 20 HD23 0.09 0.02 -0.22 -0.04 0.89 0.73 2jwsA19 VAL 21 H 0.03 0.71 -0.07 -0.55 8.24 8.36 2jwsA19 VAL 21 HA 0.02 -0.01 0.43 -0.75 4.13 3.82 2jwsA19 VAL 21 HB 0.02 0.02 0.10 -0.04 2.12 2.22 2jwsA19 VAL 21 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.91 2jwsA19 VAL 21 HG23 0.02 -0.07 -0.02 -0.04 0.95 0.85 2jwsA19 ASP 22 H 0.01 0.34 -0.47 -0.55 8.40 7.74 2jwsA19 ASP 22 HA 0.00 0.10 0.71 -0.75 4.63 4.68 2jwsA19 ASP 22 HB2 0.01 0.24 0.18 -0.04 2.71 3.09 2jwsA19 ASP 22 HB3 -0.00 -0.05 -0.01 -0.04 2.70 2.60 2jwsA19 ALA 23 H 0.00 0.34 -0.12 -0.55 8.40 8.08 2jwsA19 ALA 23 HA -0.03 0.05 0.53 -0.75 4.34 4.14 2jwsA19 ALA 23 HB3 -0.03 -0.02 0.07 -0.04 1.41 1.39 2jwsA19 GLY 24 H 0.00 0.23 -0.49 -0.55 8.43 7.63 2jwsA19 GLY 24 HA2 0.01 -0.05 0.35 -0.51 4.01 3.82 2jwsA19 GLY 24 HA3 -0.01 -0.00 0.24 -0.51 4.01 3.73 2jwsA19 ILE 25 H 0.05 0.19 0.10 -0.55 8.25 8.04 2jwsA19 ILE 25 HA 0.08 0.08 0.39 -0.75 4.18 3.97 2jwsA19 ILE 25 HB 0.47 -0.21 0.14 -0.04 1.89 2.25 2jwsA19 ILE 25 HG12 -0.00 0.02 -1.02 -0.04 1.49 0.45 2jwsA19 ILE 25 HG13 0.15 -0.14 -0.31 -0.04 1.21 0.88 2jwsA19 ILE 25 HG23 -0.38 0.07 0.18 -0.04 0.93 0.77 2jwsA19 ILE 25 HD13 -0.11 0.04 -0.12 -0.04 0.88 0.66 2jwsA19 ALA 26 H 0.34 0.24 0.13 -0.55 8.40 8.57 2jwsA19 ALA 26 HA 0.10 0.01 0.41 -0.75 4.34 4.11 2jwsA19 ALA 26 HB3 0.06 0.02 0.17 -0.04 1.41 1.62 2jwsA19 GLU 27 H 0.07 0.19 0.30 -0.55 8.60 8.61 2jwsA19 GLU 27 HA 0.08 0.12 0.41 -0.75 4.29 4.14 2jwsA19 GLU 27 HB2 0.04 -0.00 0.08 -0.04 2.09 2.16 2jwsA19 GLU 27 HB3 0.04 0.12 0.17 -0.04 1.99 2.28 2jwsA19 GLU 27 HG2 0.04 -0.19 0.09 -0.04 2.34 2.24 2jwsA19 GLU 27 HG3 0.03 0.02 -0.10 -0.04 2.34 2.24 2jwsA19 LYS 28 H 0.06 0.06 -0.46 -0.55 8.42 7.53 2jwsA19 LYS 28 HA 0.01 0.07 0.32 -0.75 4.32 3.97 2jwsA19 LYS 28 HB2 0.01 0.04 0.07 -0.04 1.87 1.95 2jwsA19 LYS 28 HB3 0.06 -0.02 0.04 -0.04 1.79 1.83 2jwsA19 LYS 28 HG2 -0.03 0.03 -0.06 -0.04 1.46 1.36 2jwsA19 LYS 28 HG3 -0.12 -0.00 -0.44 -0.04 1.46 0.86 2jwsA19 LYS 28 HD2 -0.08 -0.02 -0.03 -0.04 1.69 1.53 2jwsA19 LYS 28 HD3 -0.03 0.01 0.00 -0.04 1.68 1.62 2jwsA19 LYS 28 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 2jwsA19 LYS 28 HE3 -0.09 0.01 -0.04 -0.04 2.99 2.82 2jwsA19 TYR 29 H 0.21 0.44 -0.22 -0.55 8.29 8.16 2jwsA19 TYR 29 HA -0.02 0.02 0.43 -0.75 4.56 4.23 2jwsA19 TYR 29 HB2 -0.00 0.19 0.12 -0.04 3.06 3.32 2jwsA19 TYR 29 HB3 0.01 0.03 -0.05 -0.04 2.98 2.94 2jwsA19 TYR 29 HD2 -0.07 -0.01 0.03 -0.04 7.15 7.06 2jwsA19 TYR 29 HE2 -0.09 -0.01 0.01 -0.04 6.85 6.71 2jwsA19 ILE 30 H 0.12 0.32 -0.37 -0.55 8.25 7.77 2jwsA19 ILE 30 HA 0.08 0.02 0.35 -0.75 4.18 3.87 2jwsA19 ILE 30 HB 0.07 -0.01 0.19 -0.04 1.89 2.10 2jwsA19 ILE 30 HG12 0.04 -0.07 0.08 -0.04 1.49 1.50 2jwsA19 ILE 30 HG13 0.06 0.01 0.03 -0.04 1.21 1.27 2jwsA19 ILE 30 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 2jwsA19 ILE 30 HD13 0.04 -0.00 0.01 -0.04 0.88 0.89 2jwsA19 LYS 31 H 0.01 0.45 -0.49 -0.55 8.42 7.84 2jwsA19 LYS 31 HA -0.00 0.04 0.50 -0.75 4.32 4.10 2jwsA19 LYS 31 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.83 2jwsA19 LYS 31 HB3 -0.04 0.26 0.16 -0.04 1.79 2.13 2jwsA19 LYS 31 HG2 -0.04 0.00 -0.06 -0.04 1.46 1.32 2jwsA19 LYS 31 HG3 -0.03 -0.04 -0.10 -0.04 1.46 1.24 2jwsA19 LYS 31 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 2jwsA19 LYS 31 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 2jwsA19 LYS 31 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.89 2jwsA19 LYS 31 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2jwsA19 LEU 32 H -0.07 0.33 -0.09 -0.55 8.37 8.00 2jwsA19 LEU 32 HA -0.08 0.08 0.37 -0.75 4.35 3.96 2jwsA19 LEU 32 HB2 -0.10 -0.01 -0.07 -0.04 1.64 1.42 2jwsA19 LEU 32 HB3 -0.16 -0.03 0.07 -0.04 1.64 1.48 2jwsA19 LEU 32 HG -0.19 0.20 0.31 -0.04 1.64 1.91 2jwsA19 LEU 32 HD13 -0.94 -0.02 0.02 -0.04 0.93 -0.05 2jwsA19 LEU 32 HD23 -0.25 -0.02 -0.07 -0.04 0.89 0.52 2jwsA19 ILE 33 H 0.00 0.31 -0.46 -0.55 8.25 7.56 2jwsA19 ILE 33 HA -0.01 0.05 0.69 -0.75 4.18 4.14 2jwsA19 ILE 33 HB 0.04 -0.07 -0.01 -0.04 1.89 1.81 2jwsA19 ILE 33 HG12 0.06 0.27 0.10 -0.04 1.49 1.88 2jwsA19 ILE 33 HG13 0.04 0.15 0.16 -0.04 1.21 1.52 2jwsA19 ILE 33 HG23 0.05 -0.03 0.01 -0.04 0.93 0.92 2jwsA19 ILE 33 HD13 0.07 -0.03 -0.15 -0.04 0.88 0.73 2jwsA19 ALA 34 H 0.01 0.73 0.09 -0.55 8.40 8.69 2jwsA19 ALA 34 HA 0.01 -0.03 0.35 -0.75 4.34 3.92 2jwsA19 ALA 34 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 2jwsA19 ASN 35 H -0.01 0.44 -0.48 -0.55 8.53 7.93 2jwsA19 ASN 35 HA -0.01 0.05 0.56 -0.75 4.76 4.61 2jwsA19 ASN 35 HB2 -0.02 -0.10 0.04 -0.04 2.88 2.76 2jwsA19 ASN 35 HB3 -0.03 0.18 0.03 -0.04 2.79 2.92 2jwsA19 ASN 35 HD21 -0.02 0.01 0.09 -0.04 7.03 7.08 2jwsA19 ASN 35 HD22 -0.02 -0.06 0.01 -0.04 7.74 7.63 2jwsA19 ALA 36 H -0.02 0.20 -0.56 -0.55 8.40 7.47 2jwsA19 ALA 36 HA -0.03 -0.01 0.27 -0.75 4.34 3.81 2jwsA19 ALA 36 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36 2jwsA19 LYS 37 H -0.03 0.07 0.12 -0.55 8.42 8.02 2jwsA19 LYS 37 HA -0.03 0.01 0.38 -0.75 4.32 3.93 2jwsA19 LYS 37 HB2 -0.04 0.18 -0.39 -0.04 1.87 1.57 2jwsA19 LYS 37 HB3 -0.05 0.04 0.19 -0.04 1.79 1.93 2jwsA19 LYS 37 HG2 -0.04 0.01 0.02 -0.04 1.46 1.41 2jwsA19 LYS 37 HG3 -0.04 -0.07 0.14 -0.04 1.46 1.45 2jwsA19 LYS 37 HD2 -0.02 0.10 -0.04 -0.04 1.69 1.68 2jwsA19 LYS 37 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.62 2jwsA19 LYS 37 HE2 -0.02 -0.01 0.05 -0.04 2.99 2.97 2jwsA19 LYS 37 HE3 -0.02 -0.08 0.09 -0.04 2.99 2.94 2jwsA19 THR 38 H -0.08 0.17 -0.76 -0.55 8.28 7.06 2jwsA19 THR 38 HA -0.12 0.20 0.79 -0.75 4.39 4.51 2jwsA19 THR 38 HB -0.19 -0.29 0.18 -0.04 4.32 3.98 2jwsA19 THR 38 HG23 -0.10 0.05 -0.01 -0.04 1.22 1.12 2jwsA19 VAL 39 H -0.11 0.26 -0.04 -0.55 8.24 7.80 2jwsA19 VAL 39 HA -0.09 0.03 0.32 -0.75 4.13 3.63 2jwsA19 VAL 39 HB -0.01 -0.05 0.08 -0.04 2.12 2.10 2jwsA19 VAL 39 HG13 -0.08 0.02 0.02 -0.04 0.97 0.88 2jwsA19 VAL 39 HG23 0.21 -0.03 -0.28 -0.04 0.95 0.81 2jwsA19 GLU 40 H -0.48 0.07 -0.30 -0.55 8.60 7.35 2jwsA19 GLU 40 HA -3.94 0.14 0.41 -0.75 4.29 0.15 2jwsA19 GLU 40 HB2 -0.50 0.06 -0.04 -0.04 2.09 1.57 2jwsA19 GLU 40 HB3 -0.51 0.08 0.07 -0.04 1.99 1.58 2jwsA19 GLU 40 HG2 -0.27 -0.03 0.05 -0.04 2.34 2.06 2jwsA19 GLU 40 HG3 -0.30 -0.11 0.02 -0.04 2.34 1.91 2jwsA19 GLY 41 H -0.45 0.07 -0.11 -0.55 8.43 7.39 2jwsA19 GLY 41 HA2 -0.29 0.03 0.44 -0.51 4.01 3.68 2jwsA19 GLY 41 HA3 -0.22 0.11 0.31 -0.51 4.01 3.69 2jwsA19 VAL 42 H -0.30 0.86 -0.17 -0.55 8.24 8.09 2jwsA19 VAL 42 HA -0.05 0.05 0.27 -0.75 4.13 3.65 2jwsA19 VAL 42 HB -0.04 0.14 0.07 -0.04 2.12 2.24 2jwsA19 VAL 42 HG13 0.03 0.03 -0.12 -0.04 0.97 0.87 2jwsA19 VAL 42 HG23 -0.08 -0.02 -0.23 -0.04 0.95 0.57 2jwsA19 TRP 43 H -0.27 0.44 -0.29 -0.55 7.97 7.30 2jwsA19 TRP 43 HA 0.02 0.13 0.61 -0.75 4.62 4.62 2jwsA19 TRP 43 HB2 0.01 -0.02 0.12 -0.04 3.23 3.30 2jwsA19 TRP 43 HB3 0.01 -0.01 0.11 -0.04 3.23 3.31 2jwsA19 TRP 43 HD1 0.02 -0.06 -0.62 -0.04 7.22 6.51 2jwsA19 TRP 43 HE1 0.01 -0.06 -0.02 -0.04 10.20 10.09 2jwsA19 TRP 43 HE3 0.01 -0.00 -0.04 -0.04 7.59 7.52 2jwsA19 TRP 43 HZ2 0.00 -0.00 0.01 -0.04 7.44 7.41 2jwsA19 TRP 43 HZ3 0.00 0.03 -0.12 -0.04 7.13 7.01 2jwsA19 TRP 43 HH2 0.00 -0.02 -0.02 -0.04 7.19 7.11 2jwsA19 THR 44 H -0.29 0.29 -0.19 -0.55 8.28 7.54 2jwsA19 THR 44 HA 0.29 0.09 0.61 -0.75 4.39 4.63 2jwsA19 THR 44 HB -0.05 -0.03 0.13 -0.04 4.32 4.33 2jwsA19 THR 44 HG23 0.11 -0.01 -0.01 -0.04 1.22 1.27 2jwsA19 LEU 45 H -0.00 1.15 0.18 -0.55 8.37 9.15 2jwsA19 LEU 45 HA 0.17 0.02 0.40 -0.75 4.35 4.18 2jwsA19 LEU 45 HB2 0.08 0.07 -0.05 -0.04 1.64 1.69 2jwsA19 LEU 45 HB3 0.22 -0.04 0.04 -0.04 1.64 1.82 2jwsA19 LEU 45 HD13 -0.08 -0.06 -0.30 -0.04 0.93 0.45 2jwsA19 LEU 45 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2jwsA19 LEU 45 HG -0.03 0.04 0.11 -0.04 1.64 1.72 2jwsA19 LYS 46 H 0.11 0.28 -0.55 -0.55 8.42 7.70 2jwsA19 LYS 46 HA 0.10 0.05 0.41 -0.75 4.32 4.13 2jwsA19 LYS 46 HB2 0.10 0.04 0.16 -0.04 1.87 2.13 2jwsA19 LYS 46 HB3 0.14 0.05 0.20 -0.04 1.79 2.14 2jwsA19 LYS 46 HG2 0.09 0.02 -0.36 -0.04 1.46 1.16 2jwsA19 LYS 46 HG3 0.08 -0.06 0.01 -0.04 1.46 1.45 2jwsA19 LYS 46 HD2 0.08 -0.09 -0.16 -0.04 1.69 1.48 2jwsA19 LYS 46 HD3 0.13 0.08 0.09 -0.04 1.68 1.94 2jwsA19 LYS 46 HE2 0.06 -0.01 -0.11 -0.04 2.99 2.89 2jwsA19 LYS 46 HE3 0.06 -0.04 -0.09 -0.04 2.99 2.89 2jwsA19 ASP 47 H 0.14 0.47 -0.08 -0.55 8.40 8.38 2jwsA19 ASP 47 HA 0.06 0.04 0.38 -0.75 4.63 4.36 2jwsA19 ASP 47 HB2 0.15 0.27 0.25 -0.04 2.71 3.34 2jwsA19 ASP 47 HB3 0.09 -0.02 -0.01 -0.04 2.70 2.72 2jwsA19 GLU 48 H 0.09 0.45 -0.49 -0.55 8.60 8.10 2jwsA19 GLU 48 HA 0.04 0.05 0.55 -0.75 4.29 4.17 2jwsA19 GLU 48 HB2 0.07 0.12 0.08 -0.04 2.09 2.32 2jwsA19 GLU 48 HB3 0.07 -0.02 0.12 -0.04 1.99 2.11 2jwsA19 GLU 48 HG2 0.03 -0.02 0.02 -0.04 2.34 2.33 2jwsA19 GLU 48 HG3 0.05 -0.03 -0.04 -0.04 2.34 2.27 2jwsA19 ILE 49 H 0.02 0.81 0.01 -0.55 8.25 8.54 2jwsA19 ILE 49 HA -0.26 -0.02 0.38 -0.75 4.18 3.53 2jwsA19 ILE 49 HB -0.20 -0.03 0.15 -0.04 1.89 1.77 2jwsA19 ILE 49 HG12 0.09 -0.11 -0.05 -0.04 1.49 1.37 2jwsA19 ILE 49 HG13 0.13 0.06 -0.12 -0.04 1.21 1.24 2jwsA19 ILE 49 HG23 0.10 0.00 0.01 -0.04 0.93 1.00 2jwsA19 ILE 49 HD13 -0.67 -0.02 0.09 -0.04 0.88 0.23 2jwsA19 LEU 50 H 0.05 0.33 -0.66 -0.55 8.37 7.54 2jwsA19 LEU 50 HA 0.02 0.13 0.44 -0.75 4.35 4.18 2jwsA19 LEU 50 HB2 0.04 0.17 0.02 -0.04 1.64 1.83 2jwsA19 LEU 50 HB3 0.03 0.02 -0.04 -0.04 1.64 1.60 2jwsA19 LEU 50 HG -0.01 -0.04 0.03 -0.04 1.64 1.58 2jwsA19 LEU 50 HD13 0.02 0.00 -0.11 -0.04 0.93 0.80 2jwsA19 LEU 50 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2jwsA19 THR 51 H 0.04 0.28 -0.31 -0.55 8.28 7.75 2jwsA19 THR 51 HA 0.01 -0.17 0.47 -0.75 4.39 3.95 2jwsA19 THR 51 HB 0.04 0.24 0.24 -0.04 4.32 4.80 2jwsA19 THR 51 HG23 0.03 -0.04 -0.04 -0.04 1.22 1.13 2jwsA19 PHE 52 H 0.16 0.32 -0.42 -0.55 8.34 7.86 2jwsA19 PHE 52 HA -0.04 0.05 0.41 -0.75 4.62 4.29 2jwsA19 PHE 52 HB2 -0.08 -0.06 0.08 -0.04 3.15 3.05 2jwsA19 PHE 52 HB3 -0.14 0.02 0.10 -0.04 3.06 3.00 2jwsA19 PHE 52 HD2 -0.10 0.23 0.10 -0.04 7.28 7.47 2jwsA19 PHE 52 HE2 -0.05 -0.05 0.06 -0.04 7.38 7.30 2jwsA19 PHE 52 HZ -0.02 -0.27 0.15 -0.04 7.32 7.14 2jwsA19 THR 53 H -0.10 0.69 -0.39 -0.55 8.28 7.93 2jwsA19 THR 53 HA -0.27 -0.04 0.38 -0.75 4.39 3.71 2jwsA19 THR 53 HB -0.28 -0.01 -0.25 -0.04 4.32 3.74 2jwsA19 THR 53 HG23 -0.15 0.02 -0.03 -0.04 1.22 1.02 2jwsA19 VAL 54 H -0.09 0.42 0.10 -0.55 8.24 8.11 2jwsA19 VAL 54 HA -0.05 0.10 0.68 -0.75 4.13 4.10 2jwsA19 VAL 54 HB -0.03 -0.14 0.08 -0.04 2.12 1.99 2jwsA19 VAL 54 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.84 2jwsA19 VAL 54 HG23 -0.05 0.02 0.03 -0.04 0.95 0.91 2jwsA19 THR 55 H -0.02 0.06 0.06 -0.55 8.28 7.84 2jwsA19 THR 55 HA 0.00 -0.16 0.45 -0.75 4.39 3.93 2jwsA19 THR 55 HB -0.01 0.06 0.26 -0.04 4.32 4.59 2jwsA19 THR 55 HG23 0.01 -0.04 0.02 -0.04 1.22 1.16 2jwsA19 GLU 56 H 0.00 0.01 0.04 -0.55 8.60 8.11 2jwsA19 GLU 56 HA 0.00 0.01 0.19 -0.75 4.29 3.73 2jwsA19 GLU 56 HB2 -0.00 -0.03 -0.37 -0.04 2.09 1.65 2jwsA19 GLU 56 HB3 -0.00 0.12 0.12 -0.04 1.99 2.19 2jwsA19 GLU 56 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.33 2jwsA19 GLU 56 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27