============================================================================= 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 17.524 12.634 4.936 -99.200 -91.000 TYR 29 0.840 3.218 -13.652 -5.499 -99.200 -91.000 TRP 43 1.040 -3.881 0.006 0.094 -99.200 -91.000 TRP6 43 1.020 -5.901 -0.429 -1.045 -99.200 -91.000 PHE 52 1.000 -0.857 -15.835 -3.730 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwsA10 THR 1 HA -0.03 -0.01 0.18 -0.75 4.39 3.77 2jwsA10 THR 1 HB -0.04 -0.01 -0.05 -0.04 4.32 4.18 2jwsA10 THR 1 HG23 -0.02 0.00 0.03 -0.04 1.22 1.19 2jwsA10 THR 2 H -0.05 0.32 0.11 -0.55 8.28 8.11 2jwsA10 THR 2 HA -0.31 0.14 0.73 -0.75 4.39 4.19 2jwsA10 THR 2 HB -0.10 -0.11 -0.09 -0.04 4.32 3.97 2jwsA10 THR 2 HG23 -0.21 0.02 0.04 -0.04 1.22 1.03 2jwsA10 TYR 3 H -0.81 0.20 0.07 -0.55 8.29 7.20 2jwsA10 TYR 3 HA 0.00 0.21 0.75 -0.75 4.56 4.76 2jwsA10 TYR 3 HB2 0.00 0.02 0.24 -0.04 3.06 3.27 2jwsA10 TYR 3 HB3 0.00 0.04 0.06 -0.04 2.98 3.04 2jwsA10 TYR 3 HD2 0.00 0.02 -0.12 -0.04 7.15 7.01 2jwsA10 TYR 3 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 2jwsA10 LYS 4 H 0.00 0.15 -0.72 -0.55 8.42 7.30 2jwsA10 LYS 4 HA 0.09 0.17 0.68 -0.75 4.32 4.51 2jwsA10 LYS 4 HB2 0.16 0.03 -0.23 -0.04 1.87 1.79 2jwsA10 LYS 4 HB3 0.03 -0.03 0.14 -0.04 1.79 1.89 2jwsA10 LYS 4 HG2 0.07 0.05 0.06 -0.04 1.46 1.60 2jwsA10 LYS 4 HG3 0.08 0.02 0.01 -0.04 1.46 1.54 2jwsA10 LYS 4 HD2 0.03 0.02 -0.01 -0.04 1.69 1.70 2jwsA10 LYS 4 HD3 0.03 -0.06 -0.04 -0.04 1.68 1.57 2jwsA10 LYS 4 HE2 0.03 0.04 -0.15 -0.04 2.99 2.87 2jwsA10 LYS 4 HE3 0.03 0.05 -0.04 -0.04 2.99 2.98 2jwsA10 LEU 5 H 0.04 0.34 0.08 -0.55 8.37 8.27 2jwsA10 LEU 5 HA 0.01 0.05 0.66 -0.75 4.35 4.32 2jwsA10 LEU 5 HB2 0.01 0.10 -0.08 -0.04 1.64 1.63 2jwsA10 LEU 5 HB3 0.01 -0.11 0.04 -0.04 1.64 1.53 2jwsA10 LEU 5 HG -0.00 0.18 0.01 -0.04 1.64 1.78 2jwsA10 LEU 5 HD13 -0.02 -0.01 -0.29 -0.04 0.93 0.57 2jwsA10 LEU 5 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 2jwsA10 ILE 6 H 0.01 -0.09 0.14 -0.55 8.25 7.76 2jwsA10 ILE 6 HA 0.01 0.28 0.78 -0.75 4.18 4.50 2jwsA10 ILE 6 HB 0.01 0.02 -0.00 -0.04 1.89 1.87 2jwsA10 ILE 6 HG12 0.01 0.13 -0.10 -0.04 1.49 1.50 2jwsA10 ILE 6 HG13 0.01 -0.29 0.16 -0.04 1.21 1.05 2jwsA10 ILE 6 HG23 0.01 0.05 -0.07 -0.04 0.93 0.88 2jwsA10 ILE 6 HD13 0.01 -0.04 0.04 -0.04 0.88 0.85 2jwsA10 LEU 7 H 0.00 -0.16 0.12 -0.55 8.37 7.79 2jwsA10 LEU 7 HA -0.01 0.23 0.53 -0.75 4.35 4.36 2jwsA10 LEU 7 HB2 -0.01 0.27 -0.03 -0.04 1.64 1.82 2jwsA10 LEU 7 HB3 -0.01 -0.26 0.04 -0.04 1.64 1.37 2jwsA10 LEU 7 HG -0.03 0.01 -0.22 -0.04 1.64 1.36 2jwsA10 LEU 7 HD13 -0.03 0.04 0.03 -0.04 0.93 0.93 2jwsA10 LEU 7 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 2jwsA10 ASN 8 H 0.00 0.10 0.13 -0.55 8.53 8.21 2jwsA10 ASN 8 HA 0.01 0.14 0.55 -0.75 4.76 4.71 2jwsA10 ASN 8 HB2 0.02 -0.00 0.20 -0.04 2.88 3.06 2jwsA10 ASN 8 HB3 -0.00 0.24 -0.02 -0.04 2.79 2.96 2jwsA10 ASN 8 HD21 -0.04 0.09 -0.09 -0.04 7.03 6.95 2jwsA10 ASN 8 HD22 -0.09 0.04 -0.07 -0.04 7.74 7.58 2jwsA10 LEU 9 H 0.02 0.06 0.20 -0.55 8.37 8.10 2jwsA10 LEU 9 HA 0.06 0.24 0.68 -0.75 4.35 4.57 2jwsA10 LEU 9 HB2 0.03 -0.04 0.16 -0.04 1.64 1.75 2jwsA10 LEU 9 HB3 0.02 -0.01 0.20 -0.04 1.64 1.81 2jwsA10 LEU 9 HG 0.04 0.06 -0.01 -0.04 1.64 1.69 2jwsA10 LEU 9 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 2jwsA10 LEU 9 HD23 0.02 0.04 -0.21 -0.04 0.89 0.71 2jwsA10 LYS 10 H 0.02 0.05 0.09 -0.55 8.42 8.03 2jwsA10 LYS 10 HA 0.02 0.18 0.37 -0.75 4.32 4.14 2jwsA10 LYS 10 HB2 0.01 -0.06 0.09 -0.04 1.87 1.87 2jwsA10 LYS 10 HB3 0.01 0.12 0.02 -0.04 1.79 1.90 2jwsA10 LYS 10 HG2 0.01 0.12 0.06 -0.04 1.46 1.60 2jwsA10 LYS 10 HG3 0.02 -0.14 0.08 -0.04 1.46 1.38 2jwsA10 LYS 10 HD2 0.00 0.03 0.05 -0.04 1.69 1.73 2jwsA10 LYS 10 HD3 0.01 0.13 0.06 -0.04 1.68 1.84 2jwsA10 LYS 10 HE2 0.01 0.41 0.28 -0.04 2.99 3.64 2jwsA10 LYS 10 HE3 0.01 -0.12 0.07 -0.04 2.99 2.90 2jwsA10 GLN 11 H 0.03 -0.05 -0.59 -0.55 8.47 7.31 2jwsA10 GLN 11 HA 0.03 0.17 0.65 -0.75 4.36 4.46 2jwsA10 GLN 11 HB2 0.03 -0.08 0.03 -0.04 2.15 2.09 2jwsA10 GLN 11 HB3 0.05 0.09 -0.06 -0.04 2.02 2.05 2jwsA10 GLN 11 HG2 0.02 0.07 0.00 -0.04 2.40 2.45 2jwsA10 GLN 11 HG3 0.02 0.03 0.02 -0.04 2.39 2.43 2jwsA10 GLN 11 HE21 0.01 0.06 -0.01 -0.04 6.97 6.98 2jwsA10 GLN 11 HE22 0.00 0.03 -0.04 -0.04 7.69 7.64 2jwsA10 ALA 12 H 0.07 0.11 -0.24 -0.55 8.40 7.79 2jwsA10 ALA 12 HA 0.17 0.07 0.40 -0.75 4.34 4.23 2jwsA10 ALA 12 HB3 0.17 -0.03 0.14 -0.04 1.41 1.66 2jwsA10 LYS 13 H 0.05 0.45 -0.30 -0.55 8.42 8.06 2jwsA10 LYS 13 HA 0.02 0.13 0.59 -0.75 4.32 4.31 2jwsA10 LYS 13 HB2 0.02 -0.06 -0.37 -0.04 1.87 1.43 2jwsA10 LYS 13 HB3 0.03 -0.01 0.03 -0.04 1.79 1.80 2jwsA10 LYS 13 HG2 0.02 0.03 -0.29 -0.04 1.46 1.18 2jwsA10 LYS 13 HG3 0.02 0.04 -0.11 -0.04 1.46 1.37 2jwsA10 LYS 13 HD2 0.02 -0.04 -0.08 -0.04 1.69 1.56 2jwsA10 LYS 13 HD3 0.03 -0.04 0.15 -0.04 1.68 1.78 2jwsA10 LYS 13 HE2 0.02 -0.10 0.13 -0.04 2.99 3.00 2jwsA10 LYS 13 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 2jwsA10 GLU 14 H 0.03 0.25 -0.23 -0.55 8.60 8.11 2jwsA10 GLU 14 HA 0.01 0.05 0.41 -0.75 4.29 4.02 2jwsA10 GLU 14 HB2 0.01 -0.01 0.12 -0.04 2.09 2.18 2jwsA10 GLU 14 HB3 0.02 0.33 0.33 -0.04 1.99 2.62 2jwsA10 GLU 14 HG2 0.03 0.12 0.24 -0.04 2.34 2.69 2jwsA10 GLU 14 HG3 0.02 0.01 -0.23 -0.04 2.34 2.10 2jwsA10 GLU 15 H 0.03 0.68 -0.14 -0.55 8.60 8.62 2jwsA10 GLU 15 HA 0.01 0.04 0.39 -0.75 4.29 3.98 2jwsA10 GLU 15 HB2 0.04 0.00 0.09 -0.04 2.09 2.19 2jwsA10 GLU 15 HB3 0.04 0.10 0.04 -0.04 1.99 2.12 2jwsA10 GLU 15 HG2 -0.00 -0.01 -0.11 -0.04 2.34 2.17 2jwsA10 GLU 15 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 2jwsA10 ALA 16 H 0.01 0.13 -0.71 -0.55 8.40 7.28 2jwsA10 ALA 16 HA -0.05 0.01 0.41 -0.75 4.34 3.96 2jwsA10 ALA 16 HB3 -0.02 0.11 0.20 -0.04 1.41 1.65 2jwsA10 ILE 17 H 0.00 0.67 -0.16 -0.55 8.25 8.22 2jwsA10 ILE 17 HA 0.01 -0.03 0.41 -0.75 4.18 3.81 2jwsA10 ILE 17 HB 0.01 0.18 0.21 -0.04 1.89 2.25 2jwsA10 ILE 17 HG12 0.01 0.22 0.04 -0.04 1.49 1.73 2jwsA10 ILE 17 HG13 0.01 -0.04 0.03 -0.04 1.21 1.16 2jwsA10 ILE 17 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.84 2jwsA10 ILE 17 HD13 0.01 -0.05 0.01 -0.04 0.88 0.81 2jwsA10 LYS 18 H 0.00 0.44 -0.18 -0.55 8.42 8.13 2jwsA10 LYS 18 HA 0.00 0.01 0.38 -0.75 4.32 3.96 2jwsA10 LYS 18 HB2 0.00 -0.03 0.09 -0.04 1.87 1.89 2jwsA10 LYS 18 HB3 0.00 0.05 0.15 -0.04 1.79 1.95 2jwsA10 LYS 18 HG2 -0.00 0.24 0.03 -0.04 1.46 1.69 2jwsA10 LYS 18 HG3 -0.00 -0.03 -0.37 -0.04 1.46 1.01 2jwsA10 LYS 18 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 2jwsA10 LYS 18 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2jwsA10 LYS 18 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 2jwsA10 LYS 18 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2jwsA10 GLU 19 H -0.01 0.31 -0.52 -0.55 8.60 7.82 2jwsA10 GLU 19 HA -0.02 0.03 0.45 -0.75 4.29 4.00 2jwsA10 GLU 19 HB2 -0.05 0.04 0.26 -0.04 2.09 2.31 2jwsA10 GLU 19 HB3 -0.05 -0.01 -0.00 -0.04 1.99 1.89 2jwsA10 GLU 19 HG2 -0.11 -0.03 -0.08 -0.04 2.34 2.08 2jwsA10 GLU 19 HG3 -0.05 -0.02 0.02 -0.04 2.34 2.24 2jwsA10 LEU 20 H -0.00 0.71 0.06 -0.55 8.37 8.59 2jwsA10 LEU 20 HA 0.04 0.07 0.42 -0.75 4.35 4.13 2jwsA10 LEU 20 HB2 0.01 0.06 0.05 -0.04 1.64 1.72 2jwsA10 LEU 20 HB3 0.03 0.04 0.00 -0.04 1.64 1.67 2jwsA10 LEU 20 HG 0.10 -0.02 -0.09 -0.04 1.64 1.59 2jwsA10 LEU 20 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.74 2jwsA10 LEU 20 HD23 0.08 -0.02 -0.19 -0.04 0.89 0.72 2jwsA10 VAL 21 H 0.01 0.74 -0.13 -0.55 8.24 8.31 2jwsA10 VAL 21 HA 0.02 -0.01 0.43 -0.75 4.13 3.81 2jwsA10 VAL 21 HB 0.01 0.04 0.11 -0.04 2.12 2.24 2jwsA10 VAL 21 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.90 2jwsA10 VAL 21 HG23 0.01 -0.06 -0.04 -0.04 0.95 0.82 2jwsA10 ASP 22 H 0.01 0.31 -0.48 -0.55 8.40 7.70 2jwsA10 ASP 22 HA 0.01 0.09 0.66 -0.75 4.63 4.63 2jwsA10 ASP 22 HB2 0.00 0.30 0.22 -0.04 2.71 3.20 2jwsA10 ASP 22 HB3 0.00 -0.02 0.03 -0.04 2.70 2.67 2jwsA10 ALA 23 H 0.02 0.44 -0.04 -0.55 8.40 8.28 2jwsA10 ALA 23 HA 0.01 0.02 0.49 -0.75 4.34 4.11 2jwsA10 ALA 23 HB3 0.06 -0.04 0.08 -0.04 1.41 1.47 2jwsA10 GLY 24 H 0.03 0.20 -0.60 -0.55 8.43 7.52 2jwsA10 GLY 24 HA2 0.04 -0.04 0.33 -0.51 4.01 3.84 2jwsA10 GLY 24 HA3 0.03 0.01 0.24 -0.51 4.01 3.77 2jwsA10 ILE 25 H 0.10 0.16 0.02 -0.55 8.25 7.98 2jwsA10 ILE 25 HA 0.10 0.16 0.57 -0.75 4.18 4.25 2jwsA10 ILE 25 HB 0.50 -0.06 -0.03 -0.04 1.89 2.26 2jwsA10 ILE 25 HG12 0.27 0.05 -0.18 -0.04 1.49 1.58 2jwsA10 ILE 25 HG13 0.09 0.57 -0.99 -0.04 1.21 0.84 2jwsA10 ILE 25 HG23 0.10 0.01 0.14 -0.04 0.93 1.13 2jwsA10 ILE 25 HD13 0.19 -0.04 -0.40 -0.04 0.88 0.60 2jwsA10 ALA 26 H 0.31 0.22 0.11 -0.55 8.40 8.50 2jwsA10 ALA 26 HA 0.05 0.04 0.42 -0.75 4.34 4.10 2jwsA10 ALA 26 HB3 0.06 0.02 0.17 -0.04 1.41 1.62 2jwsA10 GLU 27 H 0.03 0.24 0.34 -0.55 8.60 8.66 2jwsA10 GLU 27 HA 0.04 0.09 0.35 -0.75 4.29 4.01 2jwsA10 GLU 27 HB2 0.01 0.04 0.18 -0.04 2.09 2.28 2jwsA10 GLU 27 HB3 -0.01 -0.00 -0.05 -0.04 1.99 1.89 2jwsA10 GLU 27 HG2 0.02 -0.04 0.09 -0.04 2.34 2.37 2jwsA10 GLU 27 HG3 0.02 0.08 0.07 -0.04 2.34 2.47 2jwsA10 LYS 28 H -0.10 0.03 -0.69 -0.55 8.42 7.11 2jwsA10 LYS 28 HA -0.11 0.05 0.31 -0.75 4.32 3.82 2jwsA10 LYS 28 HB2 -0.38 -0.00 0.04 -0.04 1.87 1.48 2jwsA10 LYS 28 HB3 -0.39 0.05 -0.07 -0.04 1.79 1.34 2jwsA10 LYS 28 HG2 -0.16 0.04 0.01 -0.04 1.46 1.31 2jwsA10 LYS 28 HG3 -0.13 0.02 0.02 -0.04 1.46 1.34 2jwsA10 LYS 28 HD2 -0.09 -0.13 0.01 -0.04 1.69 1.44 2jwsA10 LYS 28 HD3 -0.07 0.05 0.00 -0.04 1.68 1.62 2jwsA10 LYS 28 HE2 -0.07 -0.00 0.00 -0.04 2.99 2.88 2jwsA10 LYS 28 HE3 -0.05 -0.02 -0.08 -0.04 2.99 2.80 2jwsA10 TYR 29 H -0.34 0.54 -0.17 -0.55 8.29 7.78 2jwsA10 TYR 29 HA -0.08 0.02 0.41 -0.75 4.56 4.16 2jwsA10 TYR 29 HB2 -0.12 0.09 0.00 -0.04 3.06 2.99 2jwsA10 TYR 29 HB3 -0.17 0.00 0.04 -0.04 2.98 2.81 2jwsA10 TYR 29 HD2 -0.12 0.04 0.03 -0.04 7.15 7.05 2jwsA10 TYR 29 HE2 0.02 -0.02 0.04 -0.04 6.85 6.85 2jwsA10 ILE 30 H 0.05 0.37 -0.31 -0.55 8.25 7.81 2jwsA10 ILE 30 HA 0.02 0.01 0.36 -0.75 4.18 3.82 2jwsA10 ILE 30 HB 0.03 -0.01 0.18 -0.04 1.89 2.04 2jwsA10 ILE 30 HG12 0.01 -0.06 0.08 -0.04 1.49 1.48 2jwsA10 ILE 30 HG13 0.02 -0.00 0.04 -0.04 1.21 1.22 2jwsA10 ILE 30 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 2jwsA10 ILE 30 HD13 0.02 0.02 0.03 -0.04 0.88 0.90 2jwsA10 LYS 31 H -0.01 0.48 -0.48 -0.55 8.42 7.85 2jwsA10 LYS 31 HA -0.00 0.04 0.51 -0.75 4.32 4.11 2jwsA10 LYS 31 HB2 -0.02 -0.04 0.04 -0.04 1.87 1.81 2jwsA10 LYS 31 HB3 -0.04 0.25 0.16 -0.04 1.79 2.12 2jwsA10 LYS 31 HG2 -0.02 0.00 -0.06 -0.04 1.46 1.34 2jwsA10 LYS 31 HG3 -0.01 -0.04 -0.12 -0.04 1.46 1.25 2jwsA10 LYS 31 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 2jwsA10 LYS 31 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 2jwsA10 LYS 31 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2jwsA10 LYS 31 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2jwsA10 LEU 32 H 0.00 0.35 -0.07 -0.55 8.37 8.10 2jwsA10 LEU 32 HA 0.01 0.07 0.36 -0.75 4.35 4.03 2jwsA10 LEU 32 HB2 0.02 -0.01 -0.05 -0.04 1.64 1.57 2jwsA10 LEU 32 HB3 0.02 -0.03 0.08 -0.04 1.64 1.67 2jwsA10 LEU 32 HG 0.06 0.20 0.33 -0.04 1.64 2.19 2jwsA10 LEU 32 HD13 0.14 -0.02 0.02 -0.04 0.93 1.03 2jwsA10 LEU 32 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 2jwsA10 ILE 33 H 0.01 0.31 -0.45 -0.55 8.25 7.57 2jwsA10 ILE 33 HA 0.02 0.05 0.69 -0.75 4.18 4.19 2jwsA10 ILE 33 HB 0.01 -0.06 -0.01 -0.04 1.89 1.79 2jwsA10 ILE 33 HG12 0.01 0.25 0.07 -0.04 1.49 1.78 2jwsA10 ILE 33 HG13 0.01 0.19 0.17 -0.04 1.21 1.54 2jwsA10 ILE 33 HG23 -0.01 0.05 -0.03 -0.04 0.93 0.90 2jwsA10 ILE 33 HD13 -0.01 -0.02 -0.13 -0.04 0.88 0.68 2jwsA10 ALA 34 H 0.01 0.70 0.07 -0.55 8.40 8.64 2jwsA10 ALA 34 HA 0.01 -0.04 0.36 -0.75 4.34 3.92 2jwsA10 ALA 34 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 2jwsA10 ASN 35 H 0.01 0.49 -0.47 -0.55 8.53 8.02 2jwsA10 ASN 35 HA 0.01 0.05 0.55 -0.75 4.76 4.62 2jwsA10 ASN 35 HB2 0.00 -0.09 0.03 -0.04 2.88 2.78 2jwsA10 ASN 35 HB3 0.01 0.18 0.02 -0.04 2.79 2.95 2jwsA10 ASN 35 HD21 0.00 0.02 -0.09 -0.04 7.03 6.93 2jwsA10 ASN 35 HD22 0.00 -0.07 -0.07 -0.04 7.74 7.56 2jwsA10 ALA 36 H 0.02 0.23 -0.56 -0.55 8.40 7.54 2jwsA10 ALA 36 HA 0.03 -0.01 0.28 -0.75 4.34 3.87 2jwsA10 ALA 36 HB3 0.02 0.03 -0.03 -0.04 1.41 1.39 2jwsA10 LYS 37 H 0.02 0.07 0.10 -0.55 8.42 8.06 2jwsA10 LYS 37 HA 0.01 0.03 0.38 -0.75 4.32 3.99 2jwsA10 LYS 37 HB2 0.01 0.16 -0.30 -0.04 1.87 1.69 2jwsA10 LYS 37 HB3 0.01 0.04 0.26 -0.04 1.79 2.07 2jwsA10 LYS 37 HG2 0.01 -0.07 0.11 -0.04 1.46 1.46 2jwsA10 LYS 37 HG3 0.01 0.00 0.05 -0.04 1.46 1.48 2jwsA10 LYS 37 HD2 0.01 0.07 -0.01 -0.04 1.69 1.72 2jwsA10 LYS 37 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 2jwsA10 LYS 37 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 2jwsA10 LYS 37 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 2jwsA10 THR 38 H 0.03 0.20 -0.73 -0.55 8.28 7.22 2jwsA10 THR 38 HA 0.02 0.20 0.79 -0.75 4.39 4.65 2jwsA10 THR 38 HB 0.03 -0.11 0.11 -0.04 4.32 4.31 2jwsA10 THR 38 HG23 0.02 0.04 -0.25 -0.04 1.22 1.00 2jwsA10 VAL 39 H 0.03 0.28 -0.01 -0.55 8.24 7.99 2jwsA10 VAL 39 HA 0.05 0.04 0.37 -0.75 4.13 3.83 2jwsA10 VAL 39 HB 0.02 -0.00 0.13 -0.04 2.12 2.22 2jwsA10 VAL 39 HG13 0.01 0.04 0.02 -0.04 0.97 0.99 2jwsA10 VAL 39 HG23 0.02 -0.02 -0.11 -0.04 0.95 0.79 2jwsA10 GLU 40 H 0.03 0.10 -0.25 -0.55 8.60 7.94 2jwsA10 GLU 40 HA 0.06 0.11 0.40 -0.75 4.29 4.11 2jwsA10 GLU 40 HB2 0.02 -0.04 0.08 -0.04 2.09 2.11 2jwsA10 GLU 40 HB3 0.05 0.08 -0.07 -0.04 1.99 2.01 2jwsA10 GLU 40 HG2 -0.00 0.06 0.01 -0.04 2.34 2.37 2jwsA10 GLU 40 HG3 -0.03 -0.03 0.02 -0.04 2.34 2.26 2jwsA10 GLY 41 H 0.06 0.05 -0.23 -0.55 8.43 7.77 2jwsA10 GLY 41 HA2 0.08 0.05 0.46 -0.51 4.01 4.09 2jwsA10 GLY 41 HA3 0.05 0.11 0.32 -0.51 4.01 3.98 2jwsA10 VAL 42 H 0.07 0.81 -0.03 -0.55 8.24 8.54 2jwsA10 VAL 42 HA 0.04 0.05 0.30 -0.75 4.13 3.77 2jwsA10 VAL 42 HB 0.10 0.08 0.07 -0.04 2.12 2.34 2jwsA10 VAL 42 HG13 0.05 0.04 -0.10 -0.04 0.97 0.92 2jwsA10 VAL 42 HG23 0.05 -0.02 -0.18 -0.04 0.95 0.76 2jwsA10 TRP 43 H 0.25 0.35 -0.46 -0.55 7.97 7.57 2jwsA10 TRP 43 HA -0.01 0.11 0.55 -0.75 4.62 4.51 2jwsA10 TRP 43 HB2 -0.00 -0.04 0.11 -0.04 3.23 3.27 2jwsA10 TRP 43 HB3 -0.00 0.13 0.10 -0.04 3.23 3.41 2jwsA10 TRP 43 HD1 -0.00 -0.03 0.06 -0.04 7.22 7.21 2jwsA10 TRP 43 HE1 -0.00 0.01 0.01 -0.04 10.20 10.18 2jwsA10 TRP 43 HE3 -0.01 0.05 -0.24 -0.04 7.59 7.36 2jwsA10 TRP 43 HZ2 -0.00 0.02 0.00 -0.04 7.44 7.41 2jwsA10 TRP 43 HZ3 -0.01 0.01 -0.04 -0.04 7.13 7.05 2jwsA10 TRP 43 HH2 -0.00 0.02 -0.01 -0.04 7.19 7.16 2jwsA10 THR 44 H 0.20 0.30 -0.10 -0.55 8.28 8.13 2jwsA10 THR 44 HA -0.00 0.08 0.60 -0.75 4.39 4.32 2jwsA10 THR 44 HB 0.06 -0.03 0.15 -0.04 4.32 4.46 2jwsA10 THR 44 HG23 0.07 -0.01 -0.00 -0.04 1.22 1.24 2jwsA10 LEU 45 H 0.01 1.10 0.17 -0.55 8.37 9.10 2jwsA10 LEU 45 HA -0.07 0.02 0.36 -0.75 4.35 3.90 2jwsA10 LEU 45 HB2 -0.01 0.11 -0.06 -0.04 1.64 1.64 2jwsA10 LEU 45 HB3 -0.03 0.01 -0.12 -0.04 1.64 1.45 2jwsA10 LEU 45 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.87 2jwsA10 LEU 45 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 2jwsA10 LEU 45 HG 0.01 0.02 -0.09 -0.04 1.64 1.53 2jwsA10 LYS 46 H -0.11 0.32 -0.53 -0.55 8.42 7.54 2jwsA10 LYS 46 HA -0.12 0.04 0.41 -0.75 4.32 3.89 2jwsA10 LYS 46 HB2 -0.10 0.02 0.16 -0.04 1.87 1.91 2jwsA10 LYS 46 HB3 -0.24 0.09 0.19 -0.04 1.79 1.78 2jwsA10 LYS 46 HG2 -0.25 0.03 -0.35 -0.04 1.46 0.84 2jwsA10 LYS 46 HG3 -0.12 -0.06 0.02 -0.04 1.46 1.26 2jwsA10 LYS 46 HD2 -0.10 -0.04 -0.26 -0.04 1.69 1.25 2jwsA10 LYS 46 HD3 -0.09 0.23 0.08 -0.04 1.68 1.86 2jwsA10 LYS 46 HE2 -0.17 -0.06 0.00 -0.04 2.99 2.72 2jwsA10 LYS 46 HE3 -0.64 0.06 0.11 -0.04 2.99 2.49 2jwsA10 ASP 47 H -0.42 0.46 -0.07 -0.55 8.40 7.82 2jwsA10 ASP 47 HA -0.30 0.03 0.38 -0.75 4.63 3.99 2jwsA10 ASP 47 HB2 -0.77 0.24 0.27 -0.04 2.71 2.41 2jwsA10 ASP 47 HB3 -0.36 -0.02 -0.01 -0.04 2.70 2.28 2jwsA10 GLU 48 H -0.19 0.55 -0.43 -0.55 8.60 7.99 2jwsA10 GLU 48 HA -0.11 0.07 0.53 -0.75 4.29 4.03 2jwsA10 GLU 48 HB2 -0.10 0.14 0.05 -0.04 2.09 2.15 2jwsA10 GLU 48 HB3 -0.14 -0.02 0.07 -0.04 1.99 1.86 2jwsA10 GLU 48 HG2 -0.10 -0.01 -0.10 -0.04 2.34 2.08 2jwsA10 GLU 48 HG3 -0.06 -0.01 -0.01 -0.04 2.34 2.22 2jwsA10 ILE 49 H -0.21 0.82 0.04 -0.55 8.25 8.35 2jwsA10 ILE 49 HA -0.69 -0.01 0.36 -0.75 4.18 3.08 2jwsA10 ILE 49 HB -0.39 -0.03 0.14 -0.04 1.89 1.57 2jwsA10 ILE 49 HG12 -0.28 -0.13 -0.05 -0.04 1.49 0.98 2jwsA10 ILE 49 HG13 -0.34 0.03 -0.15 -0.04 1.21 0.71 2jwsA10 ILE 49 HG23 -0.14 0.00 0.04 -0.04 0.93 0.78 2jwsA10 ILE 49 HD13 -2.29 -0.01 0.08 -0.04 0.88 -1.38 2jwsA10 LEU 50 H -0.14 0.35 -0.71 -0.55 8.37 7.33 2jwsA10 LEU 50 HA 0.04 0.08 0.54 -0.75 4.35 4.25 2jwsA10 LEU 50 HB2 -0.09 0.16 0.03 -0.04 1.64 1.70 2jwsA10 LEU 50 HB3 -0.07 0.07 -0.02 -0.04 1.64 1.57 2jwsA10 LEU 50 HG -0.01 -0.10 0.09 -0.04 1.64 1.58 2jwsA10 LEU 50 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.79 2jwsA10 LEU 50 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.78 2jwsA10 THR 51 H -0.06 0.30 -0.23 -0.55 8.28 7.74 2jwsA10 THR 51 HA -0.01 0.02 0.39 -0.75 4.39 4.04 2jwsA10 THR 51 HB -0.04 0.16 0.23 -0.04 4.32 4.63 2jwsA10 THR 51 HG23 -0.01 -0.03 -0.01 -0.04 1.22 1.13 2jwsA10 PHE 52 H 0.19 0.25 -0.72 -0.55 8.34 7.51 2jwsA10 PHE 52 HA -0.07 0.12 0.60 -0.75 4.62 4.52 2jwsA10 PHE 52 HB2 -0.10 -0.06 0.10 -0.04 3.15 3.05 2jwsA10 PHE 52 HB3 -0.16 0.01 0.03 -0.04 3.06 2.90 2jwsA10 PHE 52 HD2 -0.12 0.06 -0.07 -0.04 7.28 7.10 2jwsA10 PHE 52 HE2 0.01 -0.05 -0.00 -0.04 7.38 7.30 2jwsA10 PHE 52 HZ 0.11 -0.20 0.04 -0.04 7.32 7.22 2jwsA10 THR 53 H 0.02 0.26 -1.02 -0.55 8.28 6.99 2jwsA10 THR 53 HA -0.16 -0.01 0.35 -0.75 4.39 3.83 2jwsA10 THR 53 HB -0.03 -0.07 -0.18 -0.04 4.32 4.00 2jwsA10 THR 53 HG23 -0.07 -0.01 -0.14 -0.04 1.22 0.95 2jwsA10 VAL 54 H 0.02 0.30 0.11 -0.55 8.24 8.12 2jwsA10 VAL 54 HA -0.01 -0.06 0.40 -0.75 4.13 3.71 2jwsA10 VAL 54 HB -0.02 0.13 -0.08 -0.04 2.12 2.12 2jwsA10 VAL 54 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.74 2jwsA10 VAL 54 HG23 -0.01 -0.05 -0.09 -0.04 0.95 0.76 2jwsA10 THR 55 H -0.01 0.08 0.06 -0.55 8.28 7.86 2jwsA10 THR 55 HA -0.02 0.09 0.52 -0.75 4.39 4.22 2jwsA10 THR 55 HB -0.01 -0.05 0.10 -0.04 4.32 4.32 2jwsA10 THR 55 HG23 -0.01 0.04 -0.02 -0.04 1.22 1.18 2jwsA10 GLU 56 H -0.02 0.18 0.15 -0.55 8.60 8.37 2jwsA10 GLU 56 HA -0.01 0.13 0.31 -0.75 4.29 3.96 2jwsA10 GLU 56 HB2 -0.01 0.02 0.14 -0.04 2.09 2.20 2jwsA10 GLU 56 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.99 2jwsA10 GLU 56 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 2jwsA10 GLU 56 HG3 -0.01 0.04 -0.05 -0.04 2.34 2.27