============================================================================= 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 6.528 14.713 0.006 -99.200 -91.000 TYR 29 0.840 2.292 -11.297 -6.338 -99.200 -91.000 TRP 43 1.040 -4.034 -0.099 -0.496 -99.200 -91.000 TRP6 43 1.020 -3.782 0.035 1.846 -99.200 -91.000 PHE 52 1.000 -1.099 -16.746 -3.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwsA4 THR 1 HA 0.02 -0.03 0.21 -0.75 4.39 3.84 2jwsA4 THR 1 HB 0.00 0.00 -0.02 -0.04 4.32 4.26 2jwsA4 THR 1 HG23 0.01 0.00 0.04 -0.04 1.22 1.23 2jwsA4 THR 2 H 0.02 0.26 0.13 -0.55 8.28 8.14 2jwsA4 THR 2 HA -0.08 0.09 0.81 -0.75 4.39 4.46 2jwsA4 THR 2 HB -0.14 -0.06 -0.04 -0.04 4.32 4.04 2jwsA4 THR 2 HG23 -0.08 0.06 -0.13 -0.04 1.22 1.02 2jwsA4 TYR 3 H -0.58 0.00 0.18 -0.55 8.29 7.34 2jwsA4 TYR 3 HA -0.00 0.28 0.92 -0.75 4.56 5.01 2jwsA4 TYR 3 HB2 -0.00 0.00 -0.06 -0.04 3.06 2.96 2jwsA4 TYR 3 HB3 -0.00 0.08 -0.04 -0.04 2.98 2.97 2jwsA4 TYR 3 HD2 -0.00 0.03 -0.09 -0.04 7.15 7.04 2jwsA4 TYR 3 HE2 -0.00 0.06 0.04 -0.04 6.85 6.91 2jwsA4 LYS 4 H -0.79 -0.07 0.16 -0.55 8.42 7.17 2jwsA4 LYS 4 HA -0.20 0.02 0.40 -0.75 4.32 3.78 2jwsA4 LYS 4 HB2 -0.11 -0.04 -0.11 -0.04 1.87 1.56 2jwsA4 LYS 4 HB3 -0.03 0.23 0.10 -0.04 1.79 2.05 2jwsA4 LYS 4 HG2 -0.04 0.01 0.03 -0.04 1.46 1.43 2jwsA4 LYS 4 HG3 -0.03 0.00 0.03 -0.04 1.46 1.42 2jwsA4 LYS 4 HD2 -0.10 -0.03 0.03 -0.04 1.69 1.55 2jwsA4 LYS 4 HD3 -0.05 0.01 -0.00 -0.04 1.68 1.60 2jwsA4 LYS 4 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.88 2jwsA4 LYS 4 HE3 -0.06 0.04 -0.10 -0.04 2.99 2.83 2jwsA4 LEU 5 H 0.17 0.06 0.10 -0.55 8.37 8.16 2jwsA4 LEU 5 HA 0.07 0.28 0.81 -0.75 4.35 4.75 2jwsA4 LEU 5 HB2 0.28 -0.08 -0.09 -0.04 1.64 1.71 2jwsA4 LEU 5 HB3 0.08 -0.10 0.02 -0.04 1.64 1.60 2jwsA4 LEU 5 HG 0.07 0.17 -0.03 -0.04 1.64 1.81 2jwsA4 LEU 5 HD13 0.21 -0.03 -0.42 -0.04 0.93 0.64 2jwsA4 LEU 5 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.83 2jwsA4 ILE 6 H 0.03 0.19 0.05 -0.55 8.25 7.98 2jwsA4 ILE 6 HA 0.02 0.24 0.88 -0.75 4.18 4.56 2jwsA4 ILE 6 HB -0.02 -0.01 0.21 -0.04 1.89 2.03 2jwsA4 ILE 6 HG12 -0.01 0.05 -0.05 -0.04 1.49 1.44 2jwsA4 ILE 6 HG13 0.01 -0.09 -0.24 -0.04 1.21 0.84 2jwsA4 ILE 6 HG23 -0.05 0.01 -0.03 -0.04 0.93 0.83 2jwsA4 ILE 6 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 2jwsA4 LEU 7 H 0.06 0.30 -0.14 -0.55 8.37 8.05 2jwsA4 LEU 7 HA -0.02 0.17 0.90 -0.75 4.35 4.64 2jwsA4 LEU 7 HB2 -0.02 0.05 0.02 -0.04 1.64 1.65 2jwsA4 LEU 7 HB3 -0.04 -0.08 -0.02 -0.04 1.64 1.46 2jwsA4 LEU 7 HG -0.03 0.01 0.02 -0.04 1.64 1.59 2jwsA4 LEU 7 HD13 -0.04 0.03 -0.13 -0.04 0.93 0.74 2jwsA4 LEU 7 HD23 -0.08 -0.01 0.01 -0.04 0.89 0.77 2jwsA4 ASN 8 H -0.02 0.12 0.08 -0.55 8.53 8.16 2jwsA4 ASN 8 HA 0.01 0.13 0.53 -0.75 4.76 4.68 2jwsA4 ASN 8 HB2 -0.03 0.22 -0.19 -0.04 2.88 2.84 2jwsA4 ASN 8 HB3 -0.07 0.05 0.01 -0.04 2.79 2.74 2jwsA4 ASN 8 HD21 0.01 0.13 0.10 -0.04 7.03 7.23 2jwsA4 ASN 8 HD22 0.03 0.03 0.03 -0.04 7.74 7.78 2jwsA4 LEU 9 H 0.01 0.20 0.15 -0.55 8.37 8.18 2jwsA4 LEU 9 HA 0.09 0.19 0.64 -0.75 4.35 4.52 2jwsA4 LEU 9 HB2 0.04 0.10 0.07 -0.04 1.64 1.81 2jwsA4 LEU 9 HB3 0.03 -0.10 0.18 -0.04 1.64 1.71 2jwsA4 LEU 9 HG 0.01 -0.14 0.15 -0.04 1.64 1.61 2jwsA4 LEU 9 HD13 0.01 0.05 -0.11 -0.04 0.93 0.84 2jwsA4 LEU 9 HD23 -0.02 0.00 0.04 -0.04 0.89 0.87 2jwsA4 LYS 10 H 0.03 0.08 -0.02 -0.55 8.42 7.96 2jwsA4 LYS 10 HA 0.03 0.17 0.36 -0.75 4.32 4.13 2jwsA4 LYS 10 HB2 0.03 -0.07 0.09 -0.04 1.87 1.88 2jwsA4 LYS 10 HB3 0.03 0.10 -0.05 -0.04 1.79 1.83 2jwsA4 LYS 10 HG2 0.02 -0.04 0.05 -0.04 1.46 1.44 2jwsA4 LYS 10 HG3 0.02 0.05 0.03 -0.04 1.46 1.52 2jwsA4 LYS 10 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 2jwsA4 LYS 10 HD3 0.02 0.04 0.04 -0.04 1.68 1.73 2jwsA4 LYS 10 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 2jwsA4 LYS 10 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 2jwsA4 GLN 11 H 0.06 0.03 -0.49 -0.55 8.47 7.53 2jwsA4 GLN 11 HA 0.07 0.17 0.69 -0.75 4.36 4.54 2jwsA4 GLN 11 HB2 0.06 -0.05 0.04 -0.04 2.15 2.17 2jwsA4 GLN 11 HB3 0.11 0.10 -0.05 -0.04 2.02 2.13 2jwsA4 GLN 11 HG2 0.08 -0.02 0.06 -0.04 2.40 2.48 2jwsA4 GLN 11 HG3 0.05 0.02 -0.01 -0.04 2.39 2.41 2jwsA4 GLN 11 HE21 0.04 0.01 -0.01 -0.04 6.97 6.97 2jwsA4 GLN 11 HE22 0.04 0.03 -0.01 -0.04 7.69 7.71 2jwsA4 ALA 12 H 0.14 0.18 -0.13 -0.55 8.40 8.04 2jwsA4 ALA 12 HA 0.47 0.08 0.40 -0.75 4.34 4.53 2jwsA4 ALA 12 HB3 0.33 0.05 0.11 -0.04 1.41 1.86 2jwsA4 LYS 13 H 0.10 0.60 -0.23 -0.55 8.42 8.33 2jwsA4 LYS 13 HA 0.04 0.12 0.60 -0.75 4.32 4.33 2jwsA4 LYS 13 HB2 0.04 -0.05 -0.36 -0.04 1.87 1.46 2jwsA4 LYS 13 HB3 0.05 -0.03 0.05 -0.04 1.79 1.82 2jwsA4 LYS 13 HG2 0.04 0.03 -0.29 -0.04 1.46 1.19 2jwsA4 LYS 13 HG3 0.03 0.06 -0.10 -0.04 1.46 1.41 2jwsA4 LYS 13 HD2 0.04 -0.08 -0.14 -0.04 1.69 1.47 2jwsA4 LYS 13 HD3 0.04 0.01 0.18 -0.04 1.68 1.87 2jwsA4 LYS 13 HE2 0.02 -0.13 0.03 -0.04 2.99 2.87 2jwsA4 LYS 13 HE3 0.02 0.05 0.00 -0.04 2.99 3.03 2jwsA4 GLU 14 H 0.06 0.21 -0.29 -0.55 8.60 8.03 2jwsA4 GLU 14 HA 0.03 0.07 0.43 -0.75 4.29 4.06 2jwsA4 GLU 14 HB2 0.05 -0.05 0.34 -0.04 2.09 2.40 2jwsA4 GLU 14 HB3 0.04 -0.01 0.04 -0.04 1.99 2.01 2jwsA4 GLU 14 HG2 0.03 -0.04 0.13 -0.04 2.34 2.41 2jwsA4 GLU 14 HG3 0.03 0.03 0.10 -0.04 2.34 2.46 2jwsA4 GLU 15 H 0.07 0.73 -0.07 -0.55 8.60 8.78 2jwsA4 GLU 15 HA 0.02 0.05 0.41 -0.75 4.29 4.02 2jwsA4 GLU 15 HB2 0.09 -0.01 0.10 -0.04 2.09 2.23 2jwsA4 GLU 15 HB3 0.05 0.08 0.05 -0.04 1.99 2.14 2jwsA4 GLU 15 HG2 -0.05 -0.02 -0.12 -0.04 2.34 2.11 2jwsA4 GLU 15 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 2jwsA4 ALA 16 H 0.01 0.18 -0.65 -0.55 8.40 7.38 2jwsA4 ALA 16 HA -0.08 0.02 0.44 -0.75 4.34 3.97 2jwsA4 ALA 16 HB3 -0.03 0.08 0.19 -0.04 1.41 1.61 2jwsA4 ILE 17 H 0.01 0.64 -0.22 -0.55 8.25 8.13 2jwsA4 ILE 17 HA 0.01 -0.02 0.43 -0.75 4.18 3.84 2jwsA4 ILE 17 HB 0.02 0.11 0.18 -0.04 1.89 2.15 2jwsA4 ILE 17 HG12 0.01 -0.01 0.03 -0.04 1.49 1.48 2jwsA4 ILE 17 HG13 0.01 -0.05 0.11 -0.04 1.21 1.24 2jwsA4 ILE 17 HG23 0.01 -0.02 0.01 -0.04 0.93 0.89 2jwsA4 ILE 17 HD13 0.02 -0.01 0.04 -0.04 0.88 0.88 2jwsA4 LYS 18 H -0.00 0.33 -0.46 -0.55 8.42 7.74 2jwsA4 LYS 18 HA -0.00 0.06 0.51 -0.75 4.32 4.13 2jwsA4 LYS 18 HB2 -0.01 0.20 0.14 -0.04 1.87 2.16 2jwsA4 LYS 18 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 2jwsA4 LYS 18 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 2jwsA4 LYS 18 HG3 0.01 0.04 0.03 -0.04 1.46 1.50 2jwsA4 LYS 18 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 2jwsA4 LYS 18 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.64 2jwsA4 LYS 18 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2jwsA4 LYS 18 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 2jwsA4 GLU 19 H -0.03 0.31 -0.23 -0.55 8.60 8.10 2jwsA4 GLU 19 HA -0.04 0.04 0.39 -0.75 4.29 3.93 2jwsA4 GLU 19 HB2 -0.07 0.01 0.28 -0.04 2.09 2.28 2jwsA4 GLU 19 HB3 -0.06 0.02 -0.03 -0.04 1.99 1.88 2jwsA4 GLU 19 HG2 -0.14 -0.04 -0.09 -0.04 2.34 2.03 2jwsA4 GLU 19 HG3 -0.09 0.01 -0.00 -0.04 2.34 2.22 2jwsA4 LEU 20 H -0.01 0.60 -0.08 -0.55 8.37 8.33 2jwsA4 LEU 20 HA 0.01 0.11 0.39 -0.75 4.35 4.10 2jwsA4 LEU 20 HB2 0.02 0.07 0.06 -0.04 1.64 1.75 2jwsA4 LEU 20 HB3 0.03 0.04 -0.05 -0.04 1.64 1.62 2jwsA4 LEU 20 HG 0.07 -0.02 -0.12 -0.04 1.64 1.52 2jwsA4 LEU 20 HD13 0.07 -0.01 -0.16 -0.04 0.93 0.79 2jwsA4 LEU 20 HD23 0.07 -0.00 -0.16 -0.04 0.89 0.75 2jwsA4 VAL 21 H 0.00 0.37 -0.30 -0.55 8.24 7.76 2jwsA4 VAL 21 HA 0.01 -0.01 0.42 -0.75 4.13 3.80 2jwsA4 VAL 21 HB -0.00 0.04 0.21 -0.04 2.12 2.33 2jwsA4 VAL 21 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 2jwsA4 VAL 21 HG23 0.01 -0.06 0.07 -0.04 0.95 0.93 2jwsA4 ASP 22 H -0.01 0.36 -0.46 -0.55 8.40 7.73 2jwsA4 ASP 22 HA -0.01 0.09 0.69 -0.75 4.63 4.63 2jwsA4 ASP 22 HB2 -0.02 0.17 0.18 -0.04 2.71 2.99 2jwsA4 ASP 22 HB3 -0.03 -0.04 -0.01 -0.04 2.70 2.59 2jwsA4 ALA 23 H -0.02 0.39 -0.06 -0.55 8.40 8.16 2jwsA4 ALA 23 HA -0.06 0.08 0.52 -0.75 4.34 4.12 2jwsA4 ALA 23 HB3 -0.06 -0.00 0.07 -0.04 1.41 1.38 2jwsA4 GLY 24 H -0.01 0.24 -0.53 -0.55 8.43 7.58 2jwsA4 GLY 24 HA2 0.01 -0.04 0.32 -0.51 4.01 3.79 2jwsA4 GLY 24 HA3 -0.01 -0.01 0.25 -0.51 4.01 3.74 2jwsA4 ILE 25 H 0.05 0.20 0.02 -0.55 8.25 7.97 2jwsA4 ILE 25 HA 0.10 0.09 0.45 -0.75 4.18 4.07 2jwsA4 ILE 25 HB 0.54 -0.18 0.09 -0.04 1.89 2.30 2jwsA4 ILE 25 HG12 -0.12 0.09 -0.20 -0.04 1.49 1.21 2jwsA4 ILE 25 HG13 -0.00 0.18 -1.15 -0.04 1.21 0.20 2jwsA4 ILE 25 HG23 0.01 0.10 0.17 -0.04 0.93 1.16 2jwsA4 ILE 25 HD13 0.18 -0.02 -0.26 -0.04 0.88 0.74 2jwsA4 ALA 26 H 0.22 0.22 0.11 -0.55 8.40 8.40 2jwsA4 ALA 26 HA 0.06 -0.01 0.39 -0.75 4.34 4.04 2jwsA4 ALA 26 HB3 -0.00 0.02 0.15 -0.04 1.41 1.53 2jwsA4 GLU 27 H 0.05 0.16 0.22 -0.55 8.60 8.49 2jwsA4 GLU 27 HA 0.06 0.14 0.45 -0.75 4.29 4.19 2jwsA4 GLU 27 HB2 0.03 0.06 0.17 -0.04 2.09 2.31 2jwsA4 GLU 27 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.94 2jwsA4 GLU 27 HG2 0.02 -0.01 0.00 -0.04 2.34 2.31 2jwsA4 GLU 27 HG3 0.03 -0.02 0.11 -0.04 2.34 2.42 2jwsA4 LYS 28 H 0.04 0.07 -0.36 -0.55 8.42 7.61 2jwsA4 LYS 28 HA -0.01 0.08 0.32 -0.75 4.32 3.95 2jwsA4 LYS 28 HB2 -0.02 0.05 0.07 -0.04 1.87 1.92 2jwsA4 LYS 28 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 2jwsA4 LYS 28 HG2 -0.12 0.04 -0.08 -0.04 1.46 1.26 2jwsA4 LYS 28 HG3 -0.17 -0.02 -0.42 -0.04 1.46 0.81 2jwsA4 LYS 28 HD2 -0.12 0.02 -0.05 -0.04 1.69 1.50 2jwsA4 LYS 28 HD3 -0.07 -0.01 0.00 -0.04 1.68 1.56 2jwsA4 LYS 28 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 2jwsA4 LYS 28 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.89 2jwsA4 TYR 29 H 0.17 0.38 -0.29 -0.55 8.29 8.00 2jwsA4 TYR 29 HA -0.03 0.02 0.41 -0.75 4.56 4.20 2jwsA4 TYR 29 HB2 -0.04 0.21 0.10 -0.04 3.06 3.29 2jwsA4 TYR 29 HB3 -0.02 0.03 -0.05 -0.04 2.98 2.90 2jwsA4 TYR 29 HD2 -0.09 -0.02 0.04 -0.04 7.15 7.03 2jwsA4 TYR 29 HE2 -0.11 -0.01 -0.00 -0.04 6.85 6.69 2jwsA4 ILE 30 H 0.09 0.36 -0.35 -0.55 8.25 7.81 2jwsA4 ILE 30 HA 0.05 0.01 0.36 -0.75 4.18 3.86 2jwsA4 ILE 30 HB 0.05 0.01 0.20 -0.04 1.89 2.11 2jwsA4 ILE 30 HG12 0.02 -0.06 0.09 -0.04 1.49 1.50 2jwsA4 ILE 30 HG13 0.03 -0.01 0.04 -0.04 1.21 1.24 2jwsA4 ILE 30 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 2jwsA4 ILE 30 HD13 0.02 0.03 0.05 -0.04 0.88 0.94 2jwsA4 LYS 31 H 0.01 0.45 -0.48 -0.55 8.42 7.84 2jwsA4 LYS 31 HA -0.00 0.05 0.51 -0.75 4.32 4.12 2jwsA4 LYS 31 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.84 2jwsA4 LYS 31 HB3 -0.04 0.25 0.16 -0.04 1.79 2.12 2jwsA4 LYS 31 HG2 -0.02 -0.04 -0.14 -0.04 1.46 1.22 2jwsA4 LYS 31 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2jwsA4 LYS 31 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.58 2jwsA4 LYS 31 HD3 -0.05 0.03 -0.03 -0.04 1.68 1.59 2jwsA4 LYS 31 HE2 -0.04 0.00 -0.13 -0.04 2.99 2.79 2jwsA4 LYS 31 HE3 -0.02 -0.00 -0.06 -0.04 2.99 2.86 2jwsA4 LEU 32 H -0.05 0.34 -0.08 -0.55 8.37 8.03 2jwsA4 LEU 32 HA -0.05 0.08 0.37 -0.75 4.35 4.00 2jwsA4 LEU 32 HB2 -0.03 -0.02 -0.06 -0.04 1.64 1.49 2jwsA4 LEU 32 HB3 -0.10 -0.03 0.07 -0.04 1.64 1.55 2jwsA4 LEU 32 HG -0.13 0.20 0.31 -0.04 1.64 1.99 2jwsA4 LEU 32 HD13 -0.69 -0.02 0.01 -0.04 0.93 0.19 2jwsA4 LEU 32 HD23 -0.23 -0.02 -0.08 -0.04 0.89 0.53 2jwsA4 ILE 33 H 0.02 0.32 -0.44 -0.55 8.25 7.61 2jwsA4 ILE 33 HA 0.03 0.03 0.70 -0.75 4.18 4.19 2jwsA4 ILE 33 HB 0.03 -0.06 0.00 -0.04 1.89 1.82 2jwsA4 ILE 33 HG12 0.05 0.27 0.09 -0.04 1.49 1.86 2jwsA4 ILE 33 HG13 0.03 0.19 0.16 -0.04 1.21 1.55 2jwsA4 ILE 33 HG23 0.04 0.03 -0.02 -0.04 0.93 0.95 2jwsA4 ILE 33 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.71 2jwsA4 ALA 34 H 0.02 0.68 0.06 -0.55 8.40 8.61 2jwsA4 ALA 34 HA 0.02 -0.02 0.37 -0.75 4.34 3.95 2jwsA4 ALA 34 HB3 0.01 -0.01 0.13 -0.04 1.41 1.49 2jwsA4 ASN 35 H 0.00 0.44 -0.48 -0.55 8.53 7.95 2jwsA4 ASN 35 HA 0.00 0.07 0.59 -0.75 4.76 4.66 2jwsA4 ASN 35 HB2 -0.01 -0.09 0.03 -0.04 2.88 2.77 2jwsA4 ASN 35 HB3 -0.01 0.19 0.04 -0.04 2.79 2.97 2jwsA4 ASN 35 HD21 -0.02 0.01 -0.08 -0.04 7.03 6.91 2jwsA4 ASN 35 HD22 -0.01 -0.07 -0.06 -0.04 7.74 7.55 2jwsA4 ALA 36 H 0.01 0.21 -0.56 -0.55 8.40 7.52 2jwsA4 ALA 36 HA 0.02 -0.02 0.29 -0.75 4.34 3.87 2jwsA4 ALA 36 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 2jwsA4 LYS 37 H 0.00 0.07 0.12 -0.55 8.42 8.05 2jwsA4 LYS 37 HA -0.01 0.03 0.39 -0.75 4.32 3.97 2jwsA4 LYS 37 HB2 -0.01 0.15 -0.26 -0.04 1.87 1.71 2jwsA4 LYS 37 HB3 -0.00 0.08 0.31 -0.04 1.79 2.14 2jwsA4 LYS 37 HG2 -0.01 -0.08 0.14 -0.04 1.46 1.47 2jwsA4 LYS 37 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 2jwsA4 LYS 37 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 2jwsA4 LYS 37 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 2jwsA4 LYS 37 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 2jwsA4 LYS 37 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 2jwsA4 THR 38 H 0.01 0.20 -0.71 -0.55 8.28 7.23 2jwsA4 THR 38 HA 0.01 0.20 0.80 -0.75 4.39 4.65 2jwsA4 THR 38 HB 0.03 -0.25 0.15 -0.04 4.32 4.21 2jwsA4 THR 38 HG23 0.01 0.06 -0.05 -0.04 1.22 1.19 2jwsA4 VAL 39 H 0.01 0.28 0.01 -0.55 8.24 7.99 2jwsA4 VAL 39 HA 0.05 0.03 0.38 -0.75 4.13 3.84 2jwsA4 VAL 39 HB 0.00 0.02 0.16 -0.04 2.12 2.26 2jwsA4 VAL 39 HG13 -0.00 0.04 0.04 -0.04 0.97 1.00 2jwsA4 VAL 39 HG23 0.01 -0.02 -0.02 -0.04 0.95 0.88 2jwsA4 GLU 40 H 0.03 0.10 -0.25 -0.55 8.60 7.94 2jwsA4 GLU 40 HA 0.07 0.11 0.40 -0.75 4.29 4.12 2jwsA4 GLU 40 HB2 0.03 -0.04 0.09 -0.04 2.09 2.12 2jwsA4 GLU 40 HB3 0.05 0.08 -0.06 -0.04 1.99 2.02 2jwsA4 GLU 40 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 2jwsA4 GLU 40 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 2jwsA4 GLY 41 H 0.06 0.07 -0.23 -0.55 8.43 7.78 2jwsA4 GLY 41 HA2 0.08 0.06 0.48 -0.51 4.01 4.12 2jwsA4 GLY 41 HA3 0.05 0.11 0.32 -0.51 4.01 3.98 2jwsA4 VAL 42 H 0.08 0.82 0.01 -0.55 8.24 8.61 2jwsA4 VAL 42 HA 0.07 0.06 0.29 -0.75 4.13 3.79 2jwsA4 VAL 42 HB 0.13 0.05 0.09 -0.04 2.12 2.35 2jwsA4 VAL 42 HG13 0.08 0.04 -0.07 -0.04 0.97 0.98 2jwsA4 VAL 42 HG23 0.05 -0.01 -0.19 -0.04 0.95 0.76 2jwsA4 TRP 43 H 0.27 0.38 -0.47 -0.55 7.97 7.60 2jwsA4 TRP 43 HA 0.02 0.10 0.56 -0.75 4.62 4.55 2jwsA4 TRP 43 HB2 0.01 -0.05 0.10 -0.04 3.23 3.24 2jwsA4 TRP 43 HB3 0.01 0.14 0.10 -0.04 3.23 3.45 2jwsA4 TRP 43 HD1 0.01 0.03 -0.16 -0.04 7.22 7.07 2jwsA4 TRP 43 HE1 0.01 0.02 -0.01 -0.04 10.20 10.18 2jwsA4 TRP 43 HE3 0.01 -0.08 0.07 -0.04 7.59 7.55 2jwsA4 TRP 43 HZ2 0.01 0.02 -0.00 -0.04 7.44 7.43 2jwsA4 TRP 43 HZ3 0.01 -0.01 -0.03 -0.04 7.13 7.05 2jwsA4 TRP 43 HH2 0.01 0.02 -0.01 -0.04 7.19 7.16 2jwsA4 THR 44 H 0.19 0.30 -0.09 -0.55 8.28 8.12 2jwsA4 THR 44 HA 0.06 0.08 0.60 -0.75 4.39 4.37 2jwsA4 THR 44 HB 0.08 -0.03 0.14 -0.04 4.32 4.48 2jwsA4 THR 44 HG23 0.07 -0.01 -0.01 -0.04 1.22 1.23 2jwsA4 LEU 45 H 0.07 1.15 0.13 -0.55 8.37 9.17 2jwsA4 LEU 45 HA 0.12 0.02 0.38 -0.75 4.35 4.11 2jwsA4 LEU 45 HB2 0.07 0.09 -0.06 -0.04 1.64 1.69 2jwsA4 LEU 45 HB3 0.16 0.00 -0.08 -0.04 1.64 1.69 2jwsA4 LEU 45 HD13 0.16 -0.00 -0.01 -0.04 0.93 1.04 2jwsA4 LEU 45 HD23 0.05 -0.05 -0.09 -0.04 0.89 0.76 2jwsA4 LEU 45 HG 0.03 0.00 -0.10 -0.04 1.64 1.54 2jwsA4 LYS 46 H -0.03 0.30 -0.51 -0.55 8.42 7.63 2jwsA4 LYS 46 HA -0.05 0.05 0.41 -0.75 4.32 3.98 2jwsA4 LYS 46 HB2 -0.09 0.04 0.16 -0.04 1.87 1.94 2jwsA4 LYS 46 HB3 -0.27 0.08 0.21 -0.04 1.79 1.76 2jwsA4 LYS 46 HG2 -0.31 0.03 -0.34 -0.04 1.46 0.80 2jwsA4 LYS 46 HG3 -0.15 -0.06 0.03 -0.04 1.46 1.23 2jwsA4 LYS 46 HD2 -0.21 -0.09 -0.23 -0.04 1.69 1.12 2jwsA4 LYS 46 HD3 -0.28 0.22 0.12 -0.04 1.68 1.69 2jwsA4 LYS 46 HE2 -0.62 -0.00 -0.07 -0.04 2.99 2.26 2jwsA4 LYS 46 HE3 -0.68 -0.05 -0.05 -0.04 2.99 2.17 2jwsA4 ASP 47 H -0.30 0.47 -0.04 -0.55 8.40 7.97 2jwsA4 ASP 47 HA -0.21 0.04 0.37 -0.75 4.63 4.08 2jwsA4 ASP 47 HB2 -0.35 0.24 0.25 -0.04 2.71 2.80 2jwsA4 ASP 47 HB3 -0.11 -0.00 -0.01 -0.04 2.70 2.53 2jwsA4 GLU 48 H -0.07 0.44 -0.53 -0.55 8.60 7.90 2jwsA4 GLU 48 HA -0.03 0.06 0.55 -0.75 4.29 4.11 2jwsA4 GLU 48 HB2 0.01 0.04 0.06 -0.04 2.09 2.15 2jwsA4 GLU 48 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 2jwsA4 GLU 48 HG2 -0.01 -0.02 -0.15 -0.04 2.34 2.13 2jwsA4 GLU 48 HG3 -0.02 -0.02 -0.03 -0.04 2.34 2.23 2jwsA4 ILE 49 H -0.08 0.81 0.03 -0.55 8.25 8.46 2jwsA4 ILE 49 HA -0.42 -0.02 0.35 -0.75 4.18 3.33 2jwsA4 ILE 49 HB -0.30 -0.03 0.15 -0.04 1.89 1.67 2jwsA4 ILE 49 HG12 -0.02 -0.10 -0.05 -0.04 1.49 1.28 2jwsA4 ILE 49 HG13 0.01 0.05 -0.11 -0.04 1.21 1.12 2jwsA4 ILE 49 HG23 -0.01 0.01 0.02 -0.04 0.93 0.91 2jwsA4 ILE 49 HD13 -1.12 -0.02 0.06 -0.04 0.88 -0.24 2jwsA4 LEU 50 H -0.07 0.31 -0.73 -0.55 8.37 7.34 2jwsA4 LEU 50 HA -0.04 0.13 0.49 -0.75 4.35 4.18 2jwsA4 LEU 50 HB2 -0.09 0.15 0.02 -0.04 1.64 1.68 2jwsA4 LEU 50 HB3 -0.08 0.02 -0.08 -0.04 1.64 1.47 2jwsA4 LEU 50 HG -0.08 0.08 -0.01 -0.04 1.64 1.59 2jwsA4 LEU 50 HD13 -0.06 0.00 -0.13 -0.04 0.93 0.70 2jwsA4 LEU 50 HD23 -0.08 -0.02 -0.05 -0.04 0.89 0.70 2jwsA4 THR 51 H -0.04 0.30 -0.23 -0.55 8.28 7.76 2jwsA4 THR 51 HA -0.04 -0.03 0.34 -0.75 4.39 3.91 2jwsA4 THR 51 HB -0.01 0.21 0.24 -0.04 4.32 4.71 2jwsA4 THR 51 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.09 2jwsA4 PHE 52 H 0.09 0.28 -0.70 -0.55 8.34 7.46 2jwsA4 PHE 52 HA -0.07 0.05 0.50 -0.75 4.62 4.34 2jwsA4 PHE 52 HB2 -0.10 -0.08 0.09 -0.04 3.15 3.01 2jwsA4 PHE 52 HB3 -0.19 0.03 0.04 -0.04 3.06 2.90 2jwsA4 PHE 52 HD2 -0.13 0.32 0.10 -0.04 7.28 7.53 2jwsA4 PHE 52 HE2 -0.06 -0.05 -0.00 -0.04 7.38 7.22 2jwsA4 PHE 52 HZ -0.03 -0.18 0.07 -0.04 7.32 7.14 2jwsA4 THR 53 H -0.18 0.54 -0.75 -0.55 8.28 7.34 2jwsA4 THR 53 HA -0.41 0.10 0.69 -0.75 4.39 4.02 2jwsA4 THR 53 HB -0.85 -0.06 -0.19 -0.04 4.32 3.17 2jwsA4 THR 53 HG23 -0.16 0.03 0.11 -0.04 1.22 1.16 2jwsA4 VAL 54 H -0.13 0.24 -0.03 -0.55 8.24 7.77 2jwsA4 VAL 54 HA -0.08 0.16 0.81 -0.75 4.13 4.26 2jwsA4 VAL 54 HB -0.05 -0.23 0.15 -0.04 2.12 1.94 2jwsA4 VAL 54 HG13 -0.07 0.03 -0.43 -0.04 0.97 0.46 2jwsA4 VAL 54 HG23 -0.05 0.04 0.01 -0.04 0.95 0.91 2jwsA4 THR 55 H -0.04 0.05 0.08 -0.55 8.28 7.82 2jwsA4 THR 55 HA -0.03 -0.11 0.41 -0.75 4.39 3.91 2jwsA4 THR 55 HB -0.04 0.22 0.24 -0.04 4.32 4.70 2jwsA4 THR 55 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.13 2jwsA4 GLU 56 H -0.03 0.03 0.03 -0.55 8.60 8.09 2jwsA4 GLU 56 HA -0.03 0.12 0.21 -0.75 4.29 3.84 2jwsA4 GLU 56 HB2 -0.04 0.18 -0.62 -0.04 2.09 1.57 2jwsA4 GLU 56 HB3 -0.03 -0.04 -0.06 -0.04 1.99 1.81 2jwsA4 GLU 56 HG2 -0.03 -0.06 0.08 -0.04 2.34 2.29 2jwsA4 GLU 56 HG3 -0.04 0.11 0.03 -0.04 2.34 2.39