============================================================================= 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 0.333 19.542 -0.460 -99.200 -91.000 TYR 29 0.840 2.295 -11.209 -6.568 -99.200 -91.000 TRP 43 1.040 -2.690 1.151 -3.187 -99.200 -91.000 TRP6 43 1.020 -4.660 0.081 -3.925 -99.200 -91.000 PHE 52 1.000 -1.180 -16.591 -3.674 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwsA12 THR 1 HA 0.05 0.02 0.18 -0.75 4.39 3.88 2jwsA12 THR 1 HB 0.03 0.03 -0.04 -0.04 4.32 4.30 2jwsA12 THR 1 HG23 0.03 0.01 0.03 -0.04 1.22 1.24 2jwsA12 THR 2 H 0.06 0.12 0.08 -0.55 8.28 7.99 2jwsA12 THR 2 HA 0.05 0.15 0.57 -0.75 4.39 4.41 2jwsA12 THR 2 HB 0.03 -0.04 -0.02 -0.04 4.32 4.25 2jwsA12 THR 2 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 2jwsA12 TYR 3 H 0.08 0.09 0.05 -0.55 8.29 7.95 2jwsA12 TYR 3 HA 0.00 0.00 0.28 -0.75 4.56 4.09 2jwsA12 TYR 3 HB2 0.00 0.07 -0.55 -0.04 3.06 2.54 2jwsA12 TYR 3 HB3 0.00 0.04 0.15 -0.04 2.98 3.14 2jwsA12 TYR 3 HD2 0.00 0.02 0.02 -0.04 7.15 7.14 2jwsA12 TYR 3 HE2 0.00 -0.00 0.00 -0.04 6.85 6.81 2jwsA12 LYS 4 H 0.04 -0.01 -0.59 -0.55 8.42 7.31 2jwsA12 LYS 4 HA 0.02 0.05 0.43 -0.75 4.32 4.06 2jwsA12 LYS 4 HB2 0.08 0.26 -0.17 -0.04 1.87 2.00 2jwsA12 LYS 4 HB3 0.05 0.03 0.01 -0.04 1.79 1.84 2jwsA12 LYS 4 HG2 0.04 -0.02 0.01 -0.04 1.46 1.45 2jwsA12 LYS 4 HG3 0.03 -0.21 -0.18 -0.04 1.46 1.06 2jwsA12 LYS 4 HD2 0.05 0.20 0.11 -0.04 1.69 2.01 2jwsA12 LYS 4 HD3 0.04 -0.16 -0.01 -0.04 1.68 1.51 2jwsA12 LYS 4 HE2 0.02 0.01 -0.26 -0.04 2.99 2.71 2jwsA12 LYS 4 HE3 0.01 -0.04 -0.13 -0.04 2.99 2.80 2jwsA12 LEU 5 H -0.01 0.23 0.05 -0.55 8.37 8.09 2jwsA12 LEU 5 HA 0.00 0.14 0.87 -0.75 4.35 4.61 2jwsA12 LEU 5 HB2 -0.02 0.05 0.16 -0.04 1.64 1.79 2jwsA12 LEU 5 HB3 -0.01 0.06 0.04 -0.04 1.64 1.69 2jwsA12 LEU 5 HG -0.03 0.07 0.00 -0.04 1.64 1.64 2jwsA12 LEU 5 HD13 -0.01 0.02 -0.15 -0.04 0.93 0.75 2jwsA12 LEU 5 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.74 2jwsA12 ILE 6 H 0.01 0.22 0.16 -0.55 8.25 8.08 2jwsA12 ILE 6 HA 0.01 0.01 0.31 -0.75 4.18 3.76 2jwsA12 ILE 6 HB 0.00 0.30 0.21 -0.04 1.89 2.36 2jwsA12 ILE 6 HG12 0.00 -0.00 -0.03 -0.04 1.49 1.42 2jwsA12 ILE 6 HG13 -0.00 -0.16 -0.52 -0.04 1.21 0.49 2jwsA12 ILE 6 HG23 0.01 -0.01 0.09 -0.04 0.93 0.97 2jwsA12 ILE 6 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 2jwsA12 LEU 7 H 0.01 -0.02 -0.78 -0.55 8.37 7.04 2jwsA12 LEU 7 HA 0.03 0.04 0.18 -0.75 4.35 3.84 2jwsA12 LEU 7 HB2 0.02 0.13 -0.47 -0.04 1.64 1.28 2jwsA12 LEU 7 HB3 0.03 -0.35 0.15 -0.04 1.64 1.43 2jwsA12 LEU 7 HG 0.03 0.09 -0.02 -0.04 1.64 1.70 2jwsA12 LEU 7 HD13 0.02 0.03 -0.05 -0.04 0.93 0.89 2jwsA12 LEU 7 HD23 0.03 -0.01 0.07 -0.04 0.89 0.94 2jwsA12 ASN 8 H 0.04 -0.06 0.18 -0.55 8.53 8.14 2jwsA12 ASN 8 HA 0.02 0.34 0.88 -0.75 4.76 5.25 2jwsA12 ASN 8 HB2 0.03 -0.02 -0.03 -0.04 2.88 2.83 2jwsA12 ASN 8 HB3 0.06 -0.01 -0.03 -0.04 2.79 2.77 2jwsA12 ASN 8 HD21 0.00 0.15 -0.32 -0.04 7.03 6.82 2jwsA12 ASN 8 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.68 2jwsA12 LEU 9 H 0.06 0.10 0.22 -0.55 8.37 8.21 2jwsA12 LEU 9 HA 0.10 0.13 0.47 -0.75 4.35 4.30 2jwsA12 LEU 9 HB2 0.07 -0.04 0.23 -0.04 1.64 1.85 2jwsA12 LEU 9 HB3 0.04 0.01 0.19 -0.04 1.64 1.84 2jwsA12 LEU 9 HG 0.05 0.04 0.03 -0.04 1.64 1.72 2jwsA12 LEU 9 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 2jwsA12 LEU 9 HD23 0.03 0.06 -0.20 -0.04 0.89 0.74 2jwsA12 LYS 10 H 0.04 0.05 -0.12 -0.55 8.42 7.84 2jwsA12 LYS 10 HA 0.03 0.13 0.35 -0.75 4.32 4.07 2jwsA12 LYS 10 HB2 0.03 -0.09 0.05 -0.04 1.87 1.82 2jwsA12 LYS 10 HB3 0.02 0.14 -0.12 -0.04 1.79 1.79 2jwsA12 LYS 10 HG2 0.02 0.03 0.07 -0.04 1.46 1.54 2jwsA12 LYS 10 HG3 0.02 -0.00 0.02 -0.04 1.46 1.45 2jwsA12 LYS 10 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 2jwsA12 LYS 10 HD3 0.02 0.01 -0.05 -0.04 1.68 1.61 2jwsA12 LYS 10 HE2 0.01 0.03 -0.04 -0.04 2.99 2.96 2jwsA12 LYS 10 HE3 0.02 0.00 -0.14 -0.04 2.99 2.83 2jwsA12 GLN 11 H 0.04 0.13 -0.56 -0.55 8.47 7.53 2jwsA12 GLN 11 HA 0.03 0.11 0.69 -0.75 4.36 4.43 2jwsA12 GLN 11 HB2 0.02 0.07 0.03 -0.04 2.15 2.23 2jwsA12 GLN 11 HB3 0.03 0.05 -0.02 -0.04 2.02 2.03 2jwsA12 GLN 11 HG2 0.02 -0.03 0.04 -0.04 2.40 2.39 2jwsA12 GLN 11 HG3 0.01 0.07 0.01 -0.04 2.39 2.44 2jwsA12 GLN 11 HE21 0.01 0.02 -0.00 -0.04 6.97 6.96 2jwsA12 GLN 11 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2jwsA12 ALA 12 H 0.07 0.52 0.05 -0.55 8.40 8.50 2jwsA12 ALA 12 HA 0.11 0.07 0.41 -0.75 4.34 4.18 2jwsA12 ALA 12 HB3 0.18 -0.04 0.03 -0.04 1.41 1.54 2jwsA12 LYS 13 H 0.06 0.55 -0.19 -0.55 8.42 8.28 2jwsA12 LYS 13 HA 0.06 0.11 0.59 -0.75 4.32 4.32 2jwsA12 LYS 13 HB2 0.04 -0.01 -0.29 -0.04 1.87 1.57 2jwsA12 LYS 13 HB3 0.04 -0.02 0.05 -0.04 1.79 1.83 2jwsA12 LYS 13 HG2 0.03 0.03 -0.29 -0.04 1.46 1.19 2jwsA12 LYS 13 HG3 0.03 0.06 -0.10 -0.04 1.46 1.41 2jwsA12 LYS 13 HD2 0.03 -0.07 -0.11 -0.04 1.69 1.51 2jwsA12 LYS 13 HD3 0.03 0.04 0.17 -0.04 1.68 1.89 2jwsA12 LYS 13 HE2 0.02 -0.15 0.02 -0.04 2.99 2.84 2jwsA12 LYS 13 HE3 0.02 0.02 0.01 -0.04 2.99 3.01 2jwsA12 GLU 14 H 0.04 0.27 -0.24 -0.55 8.60 8.13 2jwsA12 GLU 14 HA 0.03 0.06 0.43 -0.75 4.29 4.05 2jwsA12 GLU 14 HB2 0.02 -0.02 0.12 -0.04 2.09 2.16 2jwsA12 GLU 14 HB3 0.03 0.37 0.31 -0.04 1.99 2.66 2jwsA12 GLU 14 HG2 0.02 -0.03 0.08 -0.04 2.34 2.37 2jwsA12 GLU 14 HG3 0.03 0.12 0.21 -0.04 2.34 2.65 2jwsA12 GLU 15 H 0.04 0.58 -0.21 -0.55 8.60 8.47 2jwsA12 GLU 15 HA 0.03 0.06 0.44 -0.75 4.29 4.07 2jwsA12 GLU 15 HB2 0.03 0.03 0.11 -0.04 2.09 2.22 2jwsA12 GLU 15 HB3 0.06 0.09 0.05 -0.04 1.99 2.14 2jwsA12 GLU 15 HG2 0.05 0.00 -0.07 -0.04 2.34 2.28 2jwsA12 GLU 15 HG3 0.03 -0.04 0.06 -0.04 2.34 2.35 2jwsA12 ALA 16 H 0.06 0.13 -0.65 -0.55 8.40 7.39 2jwsA12 ALA 16 HA 0.06 0.04 0.47 -0.75 4.34 4.16 2jwsA12 ALA 16 HB3 0.07 0.09 0.18 -0.04 1.41 1.71 2jwsA12 ILE 17 H 0.04 0.78 -0.10 -0.55 8.25 8.42 2jwsA12 ILE 17 HA 0.04 -0.01 0.45 -0.75 4.18 3.90 2jwsA12 ILE 17 HB 0.03 0.03 0.11 -0.04 1.89 2.02 2jwsA12 ILE 17 HG12 0.02 0.01 -0.01 -0.04 1.49 1.47 2jwsA12 ILE 17 HG13 0.03 -0.06 0.04 -0.04 1.21 1.18 2jwsA12 ILE 17 HG23 0.03 -0.03 0.11 -0.04 0.93 1.00 2jwsA12 ILE 17 HD13 0.03 -0.01 0.03 -0.04 0.88 0.89 2jwsA12 LYS 18 H 0.03 0.34 -0.42 -0.55 8.42 7.82 2jwsA12 LYS 18 HA 0.02 0.05 0.45 -0.75 4.32 4.09 2jwsA12 LYS 18 HB2 0.02 0.16 0.09 -0.04 1.87 2.10 2jwsA12 LYS 18 HB3 0.02 -0.03 0.04 -0.04 1.79 1.78 2jwsA12 LYS 18 HG2 0.02 0.18 0.11 -0.04 1.46 1.74 2jwsA12 LYS 18 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 2jwsA12 LYS 18 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 2jwsA12 LYS 18 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 2jwsA12 LYS 18 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2jwsA12 LYS 18 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2jwsA12 GLU 19 H 0.04 0.24 -0.41 -0.55 8.60 7.92 2jwsA12 GLU 19 HA 0.02 0.05 0.41 -0.75 4.29 4.02 2jwsA12 GLU 19 HB2 0.05 0.03 0.29 -0.04 2.09 2.42 2jwsA12 GLU 19 HB3 0.05 -0.00 -0.03 -0.04 1.99 1.97 2jwsA12 GLU 19 HG2 0.05 -0.06 -0.09 -0.04 2.34 2.21 2jwsA12 GLU 19 HG3 0.03 0.00 -0.01 -0.04 2.34 2.32 2jwsA12 LEU 20 H 0.04 0.64 -0.03 -0.55 8.37 8.47 2jwsA12 LEU 20 HA 0.04 0.12 0.40 -0.75 4.35 4.16 2jwsA12 LEU 20 HB2 0.07 0.08 0.04 -0.04 1.64 1.79 2jwsA12 LEU 20 HB3 0.06 0.03 -0.04 -0.04 1.64 1.64 2jwsA12 LEU 20 HG 0.09 0.00 -0.14 -0.04 1.64 1.55 2jwsA12 LEU 20 HD13 0.12 0.01 -0.20 -0.04 0.93 0.83 2jwsA12 LEU 20 HD23 0.09 -0.00 -0.26 -0.04 0.89 0.68 2jwsA12 VAL 21 H 0.03 0.49 -0.22 -0.55 8.24 7.99 2jwsA12 VAL 21 HA 0.02 -0.01 0.43 -0.75 4.13 3.81 2jwsA12 VAL 21 HB 0.02 0.06 0.19 -0.04 2.12 2.35 2jwsA12 VAL 21 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 2jwsA12 VAL 21 HG23 0.02 -0.08 0.05 -0.04 0.95 0.91 2jwsA12 ASP 22 H 0.01 0.30 -0.51 -0.55 8.40 7.65 2jwsA12 ASP 22 HA 0.00 0.09 0.70 -0.75 4.63 4.68 2jwsA12 ASP 22 HB2 0.01 0.22 0.15 -0.04 2.71 3.05 2jwsA12 ASP 22 HB3 0.00 0.03 0.02 -0.04 2.70 2.72 2jwsA12 ALA 23 H 0.00 0.34 -0.11 -0.55 8.40 8.08 2jwsA12 ALA 23 HA -0.03 0.07 0.56 -0.75 4.34 4.18 2jwsA12 ALA 23 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 2jwsA12 GLY 24 H 0.01 0.24 -0.48 -0.55 8.43 7.66 2jwsA12 GLY 24 HA2 0.02 -0.05 0.35 -0.51 4.01 3.82 2jwsA12 GLY 24 HA3 -0.00 -0.00 0.26 -0.51 4.01 3.76 2jwsA12 ILE 25 H 0.06 0.18 0.06 -0.55 8.25 7.99 2jwsA12 ILE 25 HA 0.10 0.13 0.49 -0.75 4.18 4.15 2jwsA12 ILE 25 HB 0.54 -0.24 0.12 -0.04 1.89 2.28 2jwsA12 ILE 25 HG12 0.17 -0.12 -0.32 -0.04 1.49 1.18 2jwsA12 ILE 25 HG13 0.29 0.13 -0.19 -0.04 1.21 1.39 2jwsA12 ILE 25 HG23 -0.31 0.10 -0.08 -0.04 0.93 0.60 2jwsA12 ILE 25 HD13 0.01 0.15 -0.56 -0.04 0.88 0.44 2jwsA12 ALA 26 H 0.28 0.24 0.10 -0.55 8.40 8.47 2jwsA12 ALA 26 HA 0.08 0.03 0.40 -0.75 4.34 4.10 2jwsA12 ALA 26 HB3 0.04 0.02 0.17 -0.04 1.41 1.59 2jwsA12 GLU 27 H 0.06 0.22 0.32 -0.55 8.60 8.66 2jwsA12 GLU 27 HA 0.07 0.10 0.38 -0.75 4.29 4.08 2jwsA12 GLU 27 HB2 0.04 0.06 0.19 -0.04 2.09 2.34 2jwsA12 GLU 27 HB3 0.03 -0.01 -0.03 -0.04 1.99 1.94 2jwsA12 GLU 27 HG2 0.04 -0.04 0.10 -0.04 2.34 2.40 2jwsA12 GLU 27 HG3 0.03 0.08 0.06 -0.04 2.34 2.47 2jwsA12 LYS 28 H 0.06 0.05 -0.54 -0.55 8.42 7.44 2jwsA12 LYS 28 HA 0.00 0.07 0.32 -0.75 4.32 3.96 2jwsA12 LYS 28 HB2 0.00 0.04 0.06 -0.04 1.87 1.94 2jwsA12 LYS 28 HB3 0.05 -0.01 0.04 -0.04 1.79 1.83 2jwsA12 LYS 28 HG2 -0.05 0.03 -0.08 -0.04 1.46 1.32 2jwsA12 LYS 28 HG3 -0.12 -0.02 -0.33 -0.04 1.46 0.95 2jwsA12 LYS 28 HD2 -0.09 0.02 -0.04 -0.04 1.69 1.54 2jwsA12 LYS 28 HD3 -0.05 -0.01 0.00 -0.04 1.68 1.59 2jwsA12 LYS 28 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.93 2jwsA12 LYS 28 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2jwsA12 TYR 29 H 0.21 0.49 -0.19 -0.55 8.29 8.25 2jwsA12 TYR 29 HA -0.03 0.03 0.43 -0.75 4.56 4.23 2jwsA12 TYR 29 HB2 -0.01 0.19 0.11 -0.04 3.06 3.30 2jwsA12 TYR 29 HB3 -0.00 0.03 -0.04 -0.04 2.98 2.92 2jwsA12 TYR 29 HD2 -0.08 -0.01 0.04 -0.04 7.15 7.06 2jwsA12 TYR 29 HE2 -0.12 -0.01 0.00 -0.04 6.85 6.69 2jwsA12 ILE 30 H 0.11 0.32 -0.40 -0.55 8.25 7.73 2jwsA12 ILE 30 HA 0.07 0.02 0.36 -0.75 4.18 3.87 2jwsA12 ILE 30 HB 0.07 -0.02 0.18 -0.04 1.89 2.08 2jwsA12 ILE 30 HG12 0.04 -0.06 0.08 -0.04 1.49 1.51 2jwsA12 ILE 30 HG13 0.06 -0.01 0.02 -0.04 1.21 1.24 2jwsA12 ILE 30 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 2jwsA12 ILE 30 HD13 0.04 0.02 0.02 -0.04 0.88 0.91 2jwsA12 LYS 31 H 0.01 0.45 -0.46 -0.55 8.42 7.86 2jwsA12 LYS 31 HA -0.00 0.04 0.50 -0.75 4.32 4.10 2jwsA12 LYS 31 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.84 2jwsA12 LYS 31 HB3 -0.04 0.26 0.16 -0.04 1.79 2.13 2jwsA12 LYS 31 HG2 -0.03 -0.04 -0.10 -0.04 1.46 1.25 2jwsA12 LYS 31 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.38 2jwsA12 LYS 31 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 2jwsA12 LYS 31 HD3 -0.05 0.03 -0.02 -0.04 1.68 1.60 2jwsA12 LYS 31 HE2 -0.06 0.01 -0.19 -0.04 2.99 2.71 2jwsA12 LYS 31 HE3 -0.03 -0.00 -0.07 -0.04 2.99 2.84 2jwsA12 LEU 32 H -0.06 0.33 -0.13 -0.55 8.37 7.96 2jwsA12 LEU 32 HA -0.08 0.07 0.37 -0.75 4.35 3.96 2jwsA12 LEU 32 HB2 -0.09 0.01 -0.04 -0.04 1.64 1.49 2jwsA12 LEU 32 HB3 -0.15 -0.03 0.07 -0.04 1.64 1.49 2jwsA12 LEU 32 HG -0.19 0.12 0.31 -0.04 1.64 1.83 2jwsA12 LEU 32 HD13 -0.86 -0.02 0.02 -0.04 0.93 0.03 2jwsA12 LEU 32 HD23 -0.23 0.03 -0.00 -0.04 0.89 0.64 2jwsA12 ILE 33 H 0.00 0.31 -0.42 -0.55 8.25 7.60 2jwsA12 ILE 33 HA 0.00 0.03 0.67 -0.75 4.18 4.13 2jwsA12 ILE 33 HB 0.04 -0.07 -0.01 -0.04 1.89 1.81 2jwsA12 ILE 33 HG12 0.05 0.22 0.12 -0.04 1.49 1.85 2jwsA12 ILE 33 HG13 0.04 0.18 0.15 -0.04 1.21 1.53 2jwsA12 ILE 33 HG23 0.04 0.01 0.01 -0.04 0.93 0.95 2jwsA12 ILE 33 HD13 0.07 -0.04 -0.16 -0.04 0.88 0.71 2jwsA12 ALA 34 H 0.02 0.72 0.07 -0.55 8.40 8.66 2jwsA12 ALA 34 HA 0.02 -0.02 0.38 -0.75 4.34 3.96 2jwsA12 ALA 34 HB3 0.01 -0.02 0.11 -0.04 1.41 1.48 2jwsA12 ASN 35 H -0.01 0.47 -0.43 -0.55 8.53 8.02 2jwsA12 ASN 35 HA -0.00 0.05 0.56 -0.75 4.76 4.62 2jwsA12 ASN 35 HB2 -0.02 -0.10 0.05 -0.04 2.88 2.78 2jwsA12 ASN 35 HB3 -0.02 0.16 0.04 -0.04 2.79 2.93 2jwsA12 ASN 35 HD21 -0.03 0.05 -0.10 -0.04 7.03 6.91 2jwsA12 ASN 35 HD22 -0.02 -0.08 -0.08 -0.04 7.74 7.52 2jwsA12 ALA 36 H -0.00 0.15 -0.55 -0.55 8.40 7.45 2jwsA12 ALA 36 HA 0.00 -0.01 0.28 -0.75 4.34 3.86 2jwsA12 ALA 36 HB3 0.01 0.04 -0.00 -0.04 1.41 1.42 2jwsA12 LYS 37 H 0.01 0.09 0.13 -0.55 8.42 8.09 2jwsA12 LYS 37 HA -0.00 0.02 0.39 -0.75 4.32 3.97 2jwsA12 LYS 37 HB2 -0.01 0.17 -0.40 -0.04 1.87 1.58 2jwsA12 LYS 37 HB3 -0.02 0.03 0.19 -0.04 1.79 1.94 2jwsA12 LYS 37 HG2 -0.02 -0.00 0.03 -0.04 1.46 1.42 2jwsA12 LYS 37 HG3 -0.01 -0.07 0.14 -0.04 1.46 1.48 2jwsA12 LYS 37 HD2 -0.01 0.10 -0.06 -0.04 1.69 1.67 2jwsA12 LYS 37 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2jwsA12 LYS 37 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 2jwsA12 LYS 37 HE3 -0.00 -0.08 0.09 -0.04 2.99 2.95 2jwsA12 THR 38 H -0.01 0.17 -0.77 -0.55 8.28 7.12 2jwsA12 THR 38 HA -0.00 0.20 0.78 -0.75 4.39 4.61 2jwsA12 THR 38 HB -0.06 -0.27 0.16 -0.04 4.32 4.12 2jwsA12 THR 38 HG23 -0.03 0.10 0.00 -0.04 1.22 1.25 2jwsA12 VAL 39 H 0.03 0.28 0.00 -0.55 8.24 8.01 2jwsA12 VAL 39 HA 0.08 0.03 0.39 -0.75 4.13 3.89 2jwsA12 VAL 39 HB 0.07 0.02 0.18 -0.04 2.12 2.35 2jwsA12 VAL 39 HG13 0.10 0.04 0.04 -0.04 0.97 1.11 2jwsA12 VAL 39 HG23 0.14 -0.02 0.00 -0.04 0.95 1.03 2jwsA12 GLU 40 H 0.08 0.10 -0.25 -0.55 8.60 7.99 2jwsA12 GLU 40 HA 0.50 0.10 0.39 -0.75 4.29 4.53 2jwsA12 GLU 40 HB2 -0.02 0.07 -0.05 -0.04 2.09 2.04 2jwsA12 GLU 40 HB3 0.29 0.07 0.06 -0.04 1.99 2.37 2jwsA12 GLU 40 HG2 0.12 -0.04 0.06 -0.04 2.34 2.43 2jwsA12 GLU 40 HG3 0.03 -0.07 0.03 -0.04 2.34 2.29 2jwsA12 GLY 41 H -0.12 0.07 -0.17 -0.55 8.43 7.66 2jwsA12 GLY 41 HA2 -0.40 0.05 0.45 -0.51 4.01 3.59 2jwsA12 GLY 41 HA3 -0.18 0.10 0.31 -0.51 4.01 3.73 2jwsA12 VAL 42 H -0.07 0.80 -0.09 -0.55 8.24 8.33 2jwsA12 VAL 42 HA -0.02 0.06 0.29 -0.75 4.13 3.71 2jwsA12 VAL 42 HB 0.10 0.07 0.11 -0.04 2.12 2.35 2jwsA12 VAL 42 HG13 0.06 0.04 -0.09 -0.04 0.97 0.93 2jwsA12 VAL 42 HG23 0.02 -0.02 -0.22 -0.04 0.95 0.69 2jwsA12 TRP 43 H 0.04 0.42 -0.25 -0.55 7.97 7.62 2jwsA12 TRP 43 HA 0.02 0.13 0.56 -0.75 4.62 4.58 2jwsA12 TRP 43 HB2 0.02 -0.00 0.10 -0.04 3.23 3.31 2jwsA12 TRP 43 HB3 0.02 -0.05 0.10 -0.04 3.23 3.26 2jwsA12 TRP 43 HD1 0.01 0.00 0.05 -0.04 7.22 7.24 2jwsA12 TRP 43 HE1 0.01 -0.15 0.08 -0.04 10.20 10.09 2jwsA12 TRP 43 HE3 0.02 -0.06 -0.30 -0.04 7.59 7.20 2jwsA12 TRP 43 HZ2 0.01 -0.04 -0.02 -0.04 7.44 7.36 2jwsA12 TRP 43 HZ3 0.02 0.01 -0.04 -0.04 7.13 7.07 2jwsA12 TRP 43 HH2 0.01 0.00 -0.03 -0.04 7.19 7.14 2jwsA12 THR 44 H -0.92 0.28 -0.23 -0.55 8.28 6.87 2jwsA12 THR 44 HA -0.65 0.08 0.60 -0.75 4.39 3.67 2jwsA12 THR 44 HB -0.57 -0.02 0.12 -0.04 4.32 3.81 2jwsA12 THR 44 HG23 -0.43 -0.01 -0.02 -0.04 1.22 0.72 2jwsA12 LEU 45 H -0.22 1.20 0.12 -0.55 8.37 8.93 2jwsA12 LEU 45 HA 0.04 0.02 0.40 -0.75 4.35 4.06 2jwsA12 LEU 45 HB2 -0.03 0.14 0.00 -0.04 1.64 1.71 2jwsA12 LEU 45 HB3 0.11 -0.01 -0.05 -0.04 1.64 1.65 2jwsA12 LEU 45 HD13 0.04 -0.01 0.00 -0.04 0.93 0.93 2jwsA12 LEU 45 HD23 -0.14 -0.06 -0.06 -0.04 0.89 0.60 2jwsA12 LEU 45 HG -0.09 -0.01 -0.07 -0.04 1.64 1.43 2jwsA12 LYS 46 H 0.02 0.31 -0.48 -0.55 8.42 7.72 2jwsA12 LYS 46 HA 0.08 0.05 0.41 -0.75 4.32 4.12 2jwsA12 LYS 46 HB2 0.09 0.03 0.15 -0.04 1.87 2.09 2jwsA12 LYS 46 HB3 0.13 0.07 0.19 -0.04 1.79 2.14 2jwsA12 LYS 46 HG2 0.10 0.03 -0.36 -0.04 1.46 1.18 2jwsA12 LYS 46 HG3 0.08 -0.05 0.02 -0.04 1.46 1.47 2jwsA12 LYS 46 HD2 0.08 -0.02 -0.32 -0.04 1.69 1.39 2jwsA12 LYS 46 HD3 0.12 0.18 0.06 -0.04 1.68 2.00 2jwsA12 LYS 46 HE2 0.17 0.04 0.03 -0.04 2.99 3.19 2jwsA12 LYS 46 HE3 0.09 -0.00 -0.08 -0.04 2.99 2.96 2jwsA12 ASP 47 H 0.14 0.48 -0.04 -0.55 8.40 8.43 2jwsA12 ASP 47 HA 0.10 0.04 0.34 -0.75 4.63 4.36 2jwsA12 ASP 47 HB2 0.25 0.11 0.20 -0.04 2.71 3.24 2jwsA12 ASP 47 HB3 0.17 -0.02 0.03 -0.04 2.70 2.83 2jwsA12 GLU 48 H 0.03 0.35 -0.67 -0.55 8.60 7.76 2jwsA12 GLU 48 HA 0.02 0.07 0.57 -0.75 4.29 4.20 2jwsA12 GLU 48 HB2 -0.02 0.13 0.08 -0.04 2.09 2.24 2jwsA12 GLU 48 HB3 0.02 -0.02 0.13 -0.04 1.99 2.08 2jwsA12 GLU 48 HG2 -0.03 -0.01 -0.15 -0.04 2.34 2.11 2jwsA12 GLU 48 HG3 0.00 -0.02 0.00 -0.04 2.34 2.29 2jwsA12 ILE 49 H 0.01 0.81 0.06 -0.55 8.25 8.58 2jwsA12 ILE 49 HA -0.27 -0.02 0.37 -0.75 4.18 3.51 2jwsA12 ILE 49 HB -0.15 -0.03 0.15 -0.04 1.89 1.81 2jwsA12 ILE 49 HG12 0.05 -0.11 -0.06 -0.04 1.49 1.34 2jwsA12 ILE 49 HG13 0.12 0.05 -0.13 -0.04 1.21 1.21 2jwsA12 ILE 49 HG23 0.09 0.00 0.02 -0.04 0.93 1.01 2jwsA12 ILE 49 HD13 -0.82 -0.03 0.07 -0.04 0.88 0.06 2jwsA12 LEU 50 H 0.04 0.42 -0.63 -0.55 8.37 7.66 2jwsA12 LEU 50 HA 0.02 0.12 0.47 -0.75 4.35 4.20 2jwsA12 LEU 50 HB2 0.05 0.16 -0.02 -0.04 1.64 1.78 2jwsA12 LEU 50 HB3 0.03 0.03 -0.10 -0.04 1.64 1.56 2jwsA12 LEU 50 HG -0.01 0.06 -0.01 -0.04 1.64 1.64 2jwsA12 LEU 50 HD13 0.02 0.00 -0.15 -0.04 0.93 0.76 2jwsA12 LEU 50 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 2jwsA12 THR 51 H 0.04 0.27 -0.32 -0.55 8.28 7.71 2jwsA12 THR 51 HA 0.01 -0.00 0.36 -0.75 4.39 4.01 2jwsA12 THR 51 HB 0.04 0.21 0.23 -0.04 4.32 4.75 2jwsA12 THR 51 HG23 0.03 -0.04 -0.02 -0.04 1.22 1.15 2jwsA12 PHE 52 H 0.16 0.29 -0.59 -0.55 8.34 7.65 2jwsA12 PHE 52 HA -0.05 0.08 0.52 -0.75 4.62 4.41 2jwsA12 PHE 52 HB2 -0.09 -0.06 0.09 -0.04 3.15 3.05 2jwsA12 PHE 52 HB3 -0.15 0.02 0.05 -0.04 3.06 2.94 2jwsA12 PHE 52 HD2 -0.12 0.28 0.10 -0.04 7.28 7.50 2jwsA12 PHE 52 HE2 -0.07 -0.05 0.02 -0.04 7.38 7.23 2jwsA12 PHE 52 HZ -0.04 -0.23 0.09 -0.04 7.32 7.10 2jwsA12 THR 53 H -0.14 0.42 -0.91 -0.55 8.28 7.10 2jwsA12 THR 53 HA -0.38 0.09 0.58 -0.75 4.39 3.93 2jwsA12 THR 53 HB -0.78 -0.04 -0.25 -0.04 4.32 3.22 2jwsA12 THR 53 HG23 -0.13 0.05 0.09 -0.04 1.22 1.19 2jwsA12 VAL 54 H -0.11 0.22 -0.16 -0.55 8.24 7.65 2jwsA12 VAL 54 HA -0.06 0.17 0.97 -0.75 4.13 4.46 2jwsA12 VAL 54 HB -0.03 -0.01 0.18 -0.04 2.12 2.22 2jwsA12 VAL 54 HG13 -0.02 -0.03 -0.05 -0.04 0.97 0.83 2jwsA12 VAL 54 HG23 -0.03 0.03 -0.14 -0.04 0.95 0.78 2jwsA12 THR 55 H -0.05 0.23 0.02 -0.55 8.28 7.94 2jwsA12 THR 55 HA -0.03 0.04 0.36 -0.75 4.39 4.01 2jwsA12 THR 55 HB -0.02 0.01 0.08 -0.04 4.32 4.35 2jwsA12 THR 55 HG23 -0.02 0.01 0.01 -0.04 1.22 1.18 2jwsA12 GLU 56 H -0.02 0.20 0.34 -0.55 8.60 8.57 2jwsA12 GLU 56 HA -0.03 0.21 0.62 -0.75 4.29 4.34 2jwsA12 GLU 56 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 2jwsA12 GLU 56 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 2jwsA12 GLU 56 HG2 -0.01 -0.00 -0.05 -0.04 2.34 2.24 2jwsA12 GLU 56 HG3 -0.02 0.14 -0.67 -0.04 2.34 1.74