============================================================================= 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 13.779 17.986 7.193 -99.200 -91.000 TYR 29 0.840 2.319 -11.338 -6.325 -99.200 -91.000 TRP 43 1.040 -3.589 0.079 0.064 -99.200 -91.000 TRP6 43 1.020 -5.593 -0.731 -0.880 -99.200 -91.000 PHE 52 1.000 -0.853 -15.870 -3.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwsA2 THR 1 HA 0.06 -0.09 0.20 -0.75 4.39 3.80 2jwsA2 THR 1 HB 0.25 -0.03 -0.06 -0.04 4.32 4.43 2jwsA2 THR 1 HG23 0.08 0.01 0.03 -0.04 1.22 1.29 2jwsA2 THR 2 H 0.05 0.01 0.09 -0.55 8.28 7.88 2jwsA2 THR 2 HA -0.38 0.22 0.66 -0.75 4.39 4.14 2jwsA2 THR 2 HB -0.15 -0.28 0.04 -0.04 4.32 3.88 2jwsA2 THR 2 HG23 -0.09 0.09 -0.01 -0.04 1.22 1.17 2jwsA2 TYR 3 H 0.02 0.10 0.16 -0.55 8.29 8.02 2jwsA2 TYR 3 HA 0.00 0.05 0.33 -0.75 4.56 4.19 2jwsA2 TYR 3 HB2 0.00 0.05 0.22 -0.04 3.06 3.29 2jwsA2 TYR 3 HB3 0.00 -0.02 0.06 -0.04 2.98 2.98 2jwsA2 TYR 3 HD2 0.00 -0.08 -0.11 -0.04 7.15 6.92 2jwsA2 TYR 3 HE2 0.00 -0.01 -0.10 -0.04 6.85 6.70 2jwsA2 LYS 4 H -0.12 -0.15 -0.66 -0.55 8.42 6.94 2jwsA2 LYS 4 HA -0.00 0.08 0.45 -0.75 4.32 4.09 2jwsA2 LYS 4 HB2 -0.11 0.19 -0.32 -0.04 1.87 1.59 2jwsA2 LYS 4 HB3 -0.14 -0.10 -0.07 -0.04 1.79 1.43 2jwsA2 LYS 4 HG2 0.02 0.01 0.14 -0.04 1.46 1.60 2jwsA2 LYS 4 HG3 0.01 -0.03 0.00 -0.04 1.46 1.40 2jwsA2 LYS 4 HD2 -0.02 0.09 -0.13 -0.04 1.69 1.59 2jwsA2 LYS 4 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.57 2jwsA2 LYS 4 HE2 -0.06 -0.02 -0.19 -0.04 2.99 2.68 2jwsA2 LYS 4 HE3 -0.04 0.06 -0.59 -0.04 2.99 2.38 2jwsA2 LEU 5 H -0.16 0.13 -0.03 -0.55 8.37 7.76 2jwsA2 LEU 5 HA -0.07 -0.01 0.40 -0.75 4.35 3.91 2jwsA2 LEU 5 HB2 -0.03 0.16 -0.39 -0.04 1.64 1.33 2jwsA2 LEU 5 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.53 2jwsA2 LEU 5 HG -0.05 0.03 0.03 -0.04 1.64 1.60 2jwsA2 LEU 5 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 2jwsA2 LEU 5 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.80 2jwsA2 ILE 6 H -0.05 0.15 0.08 -0.55 8.25 7.88 2jwsA2 ILE 6 HA -0.02 0.25 0.95 -0.75 4.18 4.60 2jwsA2 ILE 6 HB -0.03 -0.02 0.21 -0.04 1.89 2.01 2jwsA2 ILE 6 HG12 -0.03 0.08 -0.10 -0.04 1.49 1.39 2jwsA2 ILE 6 HG13 -0.06 -0.15 -0.28 -0.04 1.21 0.67 2jwsA2 ILE 6 HG23 -0.02 0.01 -0.07 -0.04 0.93 0.81 2jwsA2 ILE 6 HD13 -0.04 0.01 -0.00 -0.04 0.88 0.81 2jwsA2 LEU 7 H -0.01 0.33 0.11 -0.55 8.37 8.26 2jwsA2 LEU 7 HA -0.01 0.25 0.92 -0.75 4.35 4.76 2jwsA2 LEU 7 HB2 0.00 -0.13 0.03 -0.04 1.64 1.50 2jwsA2 LEU 7 HB3 -0.00 -0.07 0.17 -0.04 1.64 1.70 2jwsA2 LEU 7 HG -0.02 -0.06 -0.66 -0.04 1.64 0.86 2jwsA2 LEU 7 HD13 -0.01 0.04 -0.09 -0.04 0.93 0.83 2jwsA2 LEU 7 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 2jwsA2 ASN 8 H 0.00 0.17 0.19 -0.55 8.53 8.34 2jwsA2 ASN 8 HA 0.02 0.29 0.93 -0.75 4.76 5.24 2jwsA2 ASN 8 HB2 0.01 0.05 0.15 -0.04 2.88 3.05 2jwsA2 ASN 8 HB3 -0.01 0.11 0.00 -0.04 2.79 2.85 2jwsA2 ASN 8 HD21 -0.06 0.06 -0.04 -0.04 7.03 6.95 2jwsA2 ASN 8 HD22 -0.04 -0.01 -0.08 -0.04 7.74 7.57 2jwsA2 LEU 9 H 0.02 0.07 0.04 -0.55 8.37 7.95 2jwsA2 LEU 9 HA 0.08 0.23 0.72 -0.75 4.35 4.62 2jwsA2 LEU 9 HB2 0.04 0.08 0.07 -0.04 1.64 1.79 2jwsA2 LEU 9 HB3 0.03 -0.09 0.16 -0.04 1.64 1.70 2jwsA2 LEU 9 HG 0.02 -0.16 0.08 -0.04 1.64 1.54 2jwsA2 LEU 9 HD13 0.02 0.05 -0.18 -0.04 0.93 0.77 2jwsA2 LEU 9 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 2jwsA2 LYS 10 H 0.02 0.07 -0.09 -0.55 8.42 7.87 2jwsA2 LYS 10 HA 0.02 0.15 0.34 -0.75 4.32 4.08 2jwsA2 LYS 10 HB2 0.01 -0.05 0.08 -0.04 1.87 1.87 2jwsA2 LYS 10 HB3 0.02 0.09 -0.05 -0.04 1.79 1.80 2jwsA2 LYS 10 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 2jwsA2 LYS 10 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 2jwsA2 LYS 10 HD2 0.01 0.03 0.02 -0.04 1.69 1.70 2jwsA2 LYS 10 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 2jwsA2 LYS 10 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2jwsA2 LYS 10 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2jwsA2 GLN 11 H 0.04 0.03 -0.57 -0.55 8.47 7.43 2jwsA2 GLN 11 HA 0.03 0.17 0.69 -0.75 4.36 4.50 2jwsA2 GLN 11 HB2 0.05 -0.01 0.03 -0.04 2.15 2.17 2jwsA2 GLN 11 HB3 0.07 0.07 -0.08 -0.04 2.02 2.04 2jwsA2 GLN 11 HG2 0.04 0.02 0.02 -0.04 2.40 2.44 2jwsA2 GLN 11 HG3 0.03 0.01 -0.05 -0.04 2.39 2.34 2jwsA2 GLN 11 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2jwsA2 GLN 11 HE22 0.02 0.03 -0.00 -0.04 7.69 7.69 2jwsA2 ALA 12 H 0.09 0.08 -0.24 -0.55 8.40 7.78 2jwsA2 ALA 12 HA 0.16 0.08 0.40 -0.75 4.34 4.23 2jwsA2 ALA 12 HB3 0.23 0.05 0.13 -0.04 1.41 1.78 2jwsA2 LYS 13 H 0.05 0.61 -0.24 -0.55 8.42 8.28 2jwsA2 LYS 13 HA 0.00 0.13 0.60 -0.75 4.32 4.30 2jwsA2 LYS 13 HB2 0.01 -0.04 -0.36 -0.04 1.87 1.43 2jwsA2 LYS 13 HB3 0.03 -0.03 0.03 -0.04 1.79 1.78 2jwsA2 LYS 13 HG2 0.01 0.03 -0.30 -0.04 1.46 1.16 2jwsA2 LYS 13 HG3 0.01 0.06 -0.10 -0.04 1.46 1.38 2jwsA2 LYS 13 HD2 0.02 -0.08 -0.16 -0.04 1.69 1.43 2jwsA2 LYS 13 HD3 0.02 0.03 0.14 -0.04 1.68 1.84 2jwsA2 LYS 13 HE2 0.01 -0.14 0.00 -0.04 2.99 2.82 2jwsA2 LYS 13 HE3 0.01 0.03 0.00 -0.04 2.99 3.00 2jwsA2 GLU 14 H 0.02 0.23 -0.28 -0.55 8.60 8.03 2jwsA2 GLU 14 HA 0.01 0.06 0.41 -0.75 4.29 4.01 2jwsA2 GLU 14 HB2 0.02 -0.03 0.34 -0.04 2.09 2.38 2jwsA2 GLU 14 HB3 0.01 -0.02 0.04 -0.04 1.99 1.99 2jwsA2 GLU 14 HG2 0.01 -0.04 0.14 -0.04 2.34 2.41 2jwsA2 GLU 14 HG3 0.02 0.02 0.10 -0.04 2.34 2.43 2jwsA2 GLU 15 H 0.01 0.69 -0.12 -0.55 8.60 8.64 2jwsA2 GLU 15 HA -0.01 0.04 0.41 -0.75 4.29 3.98 2jwsA2 GLU 15 HB2 0.02 0.00 0.10 -0.04 2.09 2.17 2jwsA2 GLU 15 HB3 -0.01 0.08 0.03 -0.04 1.99 2.05 2jwsA2 GLU 15 HG2 -0.04 -0.02 -0.06 -0.04 2.34 2.18 2jwsA2 GLU 15 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 2jwsA2 ALA 16 H -0.02 0.13 -0.71 -0.55 8.40 7.25 2jwsA2 ALA 16 HA -0.08 0.03 0.43 -0.75 4.34 3.96 2jwsA2 ALA 16 HB3 -0.05 0.10 0.20 -0.04 1.41 1.62 2jwsA2 ILE 17 H -0.01 0.66 -0.17 -0.55 8.25 8.18 2jwsA2 ILE 17 HA -0.00 -0.01 0.42 -0.75 4.18 3.83 2jwsA2 ILE 17 HB -0.00 0.21 0.22 -0.04 1.89 2.28 2jwsA2 ILE 17 HG12 0.00 0.27 0.00 -0.04 1.49 1.72 2jwsA2 ILE 17 HG13 0.00 -0.04 0.02 -0.04 1.21 1.15 2jwsA2 ILE 17 HG23 0.00 -0.03 -0.05 -0.04 0.93 0.82 2jwsA2 ILE 17 HD13 0.00 -0.03 0.03 -0.04 0.88 0.84 2jwsA2 LYS 18 H -0.01 0.42 -0.20 -0.55 8.42 8.08 2jwsA2 LYS 18 HA -0.01 0.02 0.39 -0.75 4.32 3.97 2jwsA2 LYS 18 HB2 -0.01 0.16 0.12 -0.04 1.87 2.10 2jwsA2 LYS 18 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 2jwsA2 LYS 18 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.42 2jwsA2 LYS 18 HG3 -0.00 0.07 0.07 -0.04 1.46 1.56 2jwsA2 LYS 18 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 2jwsA2 LYS 18 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 2jwsA2 LYS 18 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 2jwsA2 LYS 18 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2jwsA2 GLU 19 H -0.03 0.31 -0.45 -0.55 8.60 7.89 2jwsA2 GLU 19 HA -0.03 0.02 0.40 -0.75 4.29 3.93 2jwsA2 GLU 19 HB2 -0.06 0.03 0.29 -0.04 2.09 2.31 2jwsA2 GLU 19 HB3 -0.06 0.01 -0.03 -0.04 1.99 1.87 2jwsA2 GLU 19 HG2 -0.13 -0.05 -0.09 -0.04 2.34 2.03 2jwsA2 GLU 19 HG3 -0.07 -0.01 0.01 -0.04 2.34 2.22 2jwsA2 LEU 20 H -0.02 0.65 -0.01 -0.55 8.37 8.44 2jwsA2 LEU 20 HA 0.01 0.12 0.48 -0.75 4.35 4.21 2jwsA2 LEU 20 HB2 -0.01 0.04 0.09 -0.04 1.64 1.72 2jwsA2 LEU 20 HB3 0.01 -0.00 0.02 -0.04 1.64 1.63 2jwsA2 LEU 20 HG 0.04 -0.01 0.06 -0.04 1.64 1.69 2jwsA2 LEU 20 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.82 2jwsA2 LEU 20 HD23 0.04 -0.07 -0.14 -0.04 0.89 0.69 2jwsA2 VAL 21 H -0.00 0.62 -0.13 -0.55 8.24 8.18 2jwsA2 VAL 21 HA 0.01 -0.02 0.43 -0.75 4.13 3.79 2jwsA2 VAL 21 HB -0.00 0.02 0.14 -0.04 2.12 2.24 2jwsA2 VAL 21 HG13 0.00 -0.02 -0.03 -0.04 0.97 0.88 2jwsA2 VAL 21 HG23 0.00 -0.07 -0.02 -0.04 0.95 0.82 2jwsA2 ASP 22 H -0.00 0.38 -0.41 -0.55 8.40 7.81 2jwsA2 ASP 22 HA -0.00 0.09 0.72 -0.75 4.63 4.68 2jwsA2 ASP 22 HB2 -0.01 0.30 0.19 -0.04 2.71 3.15 2jwsA2 ASP 22 HB3 -0.01 0.00 -0.02 -0.04 2.70 2.63 2jwsA2 ALA 23 H -0.00 0.42 -0.02 -0.55 8.40 8.26 2jwsA2 ALA 23 HA -0.00 0.07 0.55 -0.75 4.34 4.20 2jwsA2 ALA 23 HB3 0.02 0.01 0.12 -0.04 1.41 1.51 2jwsA2 GLY 24 H 0.01 0.24 -0.49 -0.55 8.43 7.65 2jwsA2 GLY 24 HA2 0.02 -0.05 0.32 -0.51 4.01 3.79 2jwsA2 GLY 24 HA3 0.01 -0.02 0.24 -0.51 4.01 3.73 2jwsA2 ILE 25 H 0.07 0.17 -0.04 -0.55 8.25 7.89 2jwsA2 ILE 25 HA 0.08 -0.06 0.43 -0.75 4.18 3.88 2jwsA2 ILE 25 HB 0.41 -0.07 -0.08 -0.04 1.89 2.11 2jwsA2 ILE 25 HG12 0.17 0.06 -0.19 -0.04 1.49 1.50 2jwsA2 ILE 25 HG13 0.06 0.44 -1.02 -0.04 1.21 0.64 2jwsA2 ILE 25 HG23 -0.12 0.02 0.18 -0.04 0.93 0.98 2jwsA2 ILE 25 HD13 0.17 -0.03 -0.14 -0.04 0.88 0.84 2jwsA2 ALA 26 H 0.15 0.17 0.11 -0.55 8.40 8.28 2jwsA2 ALA 26 HA 0.12 -0.04 0.43 -0.75 4.34 4.11 2jwsA2 ALA 26 HB3 0.20 0.04 0.05 -0.04 1.41 1.65 2jwsA2 GLU 27 H 0.06 0.16 0.06 -0.55 8.60 8.35 2jwsA2 GLU 27 HA 0.05 0.18 0.38 -0.75 4.29 4.15 2jwsA2 GLU 27 HB2 0.03 0.02 0.10 -0.04 2.09 2.20 2jwsA2 GLU 27 HB3 0.02 0.02 -0.05 -0.04 1.99 1.94 2jwsA2 GLU 27 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 2jwsA2 GLU 27 HG3 0.02 0.01 0.05 -0.04 2.34 2.39 2jwsA2 LYS 28 H 0.05 0.06 -0.25 -0.55 8.42 7.73 2jwsA2 LYS 28 HA -0.01 0.08 0.33 -0.75 4.32 3.96 2jwsA2 LYS 28 HB2 -0.01 0.05 0.07 -0.04 1.87 1.95 2jwsA2 LYS 28 HB3 0.04 -0.03 0.05 -0.04 1.79 1.82 2jwsA2 LYS 28 HG2 -0.08 0.04 -0.08 -0.04 1.46 1.29 2jwsA2 LYS 28 HG3 -0.19 0.00 -0.50 -0.04 1.46 0.74 2jwsA2 LYS 28 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.56 2jwsA2 LYS 28 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.60 2jwsA2 LYS 28 HE2 -0.14 0.03 -0.05 -0.04 2.99 2.79 2jwsA2 LYS 28 HE3 -0.19 -0.02 -0.07 -0.04 2.99 2.66 2jwsA2 TYR 29 H 0.15 0.31 -0.34 -0.55 8.29 7.86 2jwsA2 TYR 29 HA -0.08 0.01 0.43 -0.75 4.56 4.16 2jwsA2 TYR 29 HB2 -0.16 0.28 0.16 -0.04 3.06 3.29 2jwsA2 TYR 29 HB3 -0.15 0.03 -0.02 -0.04 2.98 2.81 2jwsA2 TYR 29 HD2 -0.17 -0.03 0.03 -0.04 7.15 6.94 2jwsA2 TYR 29 HE2 -0.15 -0.02 -0.00 -0.04 6.85 6.64 2jwsA2 ILE 30 H 0.06 0.34 -0.32 -0.55 8.25 7.79 2jwsA2 ILE 30 HA 0.02 0.03 0.38 -0.75 4.18 3.85 2jwsA2 ILE 30 HB 0.03 0.01 0.21 -0.04 1.89 2.10 2jwsA2 ILE 30 HG12 0.01 -0.07 0.09 -0.04 1.49 1.47 2jwsA2 ILE 30 HG13 0.01 0.03 0.05 -0.04 1.21 1.26 2jwsA2 ILE 30 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.76 2jwsA2 ILE 30 HD13 0.01 -0.00 0.00 -0.04 0.88 0.85 2jwsA2 LYS 31 H -0.01 0.42 -0.50 -0.55 8.42 7.77 2jwsA2 LYS 31 HA -0.01 0.05 0.52 -0.75 4.32 4.12 2jwsA2 LYS 31 HB2 -0.02 -0.03 0.04 -0.04 1.87 1.82 2jwsA2 LYS 31 HB3 -0.04 0.25 0.16 -0.04 1.79 2.12 2jwsA2 LYS 31 HG2 -0.03 -0.05 -0.11 -0.04 1.46 1.24 2jwsA2 LYS 31 HG3 -0.02 -0.01 -0.02 -0.04 1.46 1.37 2jwsA2 LYS 31 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.57 2jwsA2 LYS 31 HD3 -0.05 0.02 -0.11 -0.04 1.68 1.50 2jwsA2 LYS 31 HE2 -0.03 0.00 -0.08 -0.04 2.99 2.84 2jwsA2 LYS 31 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2jwsA2 LEU 32 H -0.07 0.35 -0.06 -0.55 8.37 8.04 2jwsA2 LEU 32 HA -0.06 0.07 0.37 -0.75 4.35 3.98 2jwsA2 LEU 32 HB2 -0.06 -0.02 -0.07 -0.04 1.64 1.45 2jwsA2 LEU 32 HB3 -0.12 -0.03 0.08 -0.04 1.64 1.53 2jwsA2 LEU 32 HG -0.16 0.25 0.32 -0.04 1.64 2.01 2jwsA2 LEU 32 HD13 -0.72 -0.02 0.01 -0.04 0.93 0.17 2jwsA2 LEU 32 HD23 -0.25 -0.05 -0.08 -0.04 0.89 0.47 2jwsA2 ILE 33 H -0.01 0.32 -0.45 -0.55 8.25 7.57 2jwsA2 ILE 33 HA 0.01 0.04 0.70 -0.75 4.18 4.17 2jwsA2 ILE 33 HB 0.00 -0.06 -0.00 -0.04 1.89 1.79 2jwsA2 ILE 33 HG12 0.02 0.30 0.09 -0.04 1.49 1.86 2jwsA2 ILE 33 HG13 0.00 0.16 0.15 -0.04 1.21 1.48 2jwsA2 ILE 33 HG23 0.01 0.04 -0.02 -0.04 0.93 0.91 2jwsA2 ILE 33 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 2jwsA2 ALA 34 H -0.00 0.61 0.03 -0.55 8.40 8.49 2jwsA2 ALA 34 HA 0.00 -0.02 0.37 -0.75 4.34 3.94 2jwsA2 ALA 34 HB3 -0.00 -0.01 0.13 -0.04 1.41 1.48 2jwsA2 ASN 35 H -0.01 0.46 -0.45 -0.55 8.53 7.98 2jwsA2 ASN 35 HA -0.00 0.06 0.57 -0.75 4.76 4.63 2jwsA2 ASN 35 HB2 -0.01 -0.09 0.03 -0.04 2.88 2.77 2jwsA2 ASN 35 HB3 -0.02 0.18 0.03 -0.04 2.79 2.94 2jwsA2 ASN 35 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 2jwsA2 ASN 35 HD22 -0.01 -0.05 -0.01 -0.04 7.74 7.63 2jwsA2 ALA 36 H 0.00 0.20 -0.57 -0.55 8.40 7.48 2jwsA2 ALA 36 HA 0.01 -0.01 0.27 -0.75 4.34 3.86 2jwsA2 ALA 36 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 2jwsA2 LYS 37 H 0.01 0.07 0.11 -0.55 8.42 8.06 2jwsA2 LYS 37 HA 0.00 0.02 0.39 -0.75 4.32 3.98 2jwsA2 LYS 37 HB2 -0.00 0.15 -0.30 -0.04 1.87 1.67 2jwsA2 LYS 37 HB3 -0.00 0.07 0.29 -0.04 1.79 2.10 2jwsA2 LYS 37 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 2jwsA2 LYS 37 HG3 -0.00 -0.08 0.14 -0.04 1.46 1.48 2jwsA2 LYS 37 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.64 2jwsA2 LYS 37 HD3 -0.01 0.09 -0.04 -0.04 1.68 1.69 2jwsA2 LYS 37 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2jwsA2 LYS 37 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 2jwsA2 THR 38 H 0.01 0.19 -0.72 -0.55 8.28 7.22 2jwsA2 THR 38 HA 0.01 0.20 0.79 -0.75 4.39 4.64 2jwsA2 THR 38 HB 0.02 -0.08 0.18 -0.04 4.32 4.39 2jwsA2 THR 38 HG23 0.02 -0.02 0.06 -0.04 1.22 1.23 2jwsA2 VAL 39 H 0.02 0.28 0.01 -0.55 8.24 7.99 2jwsA2 VAL 39 HA 0.05 0.03 0.36 -0.75 4.13 3.82 2jwsA2 VAL 39 HB 0.02 0.00 0.15 -0.04 2.12 2.25 2jwsA2 VAL 39 HG13 0.00 0.05 0.03 -0.04 0.97 1.01 2jwsA2 VAL 39 HG23 0.03 -0.03 -0.12 -0.04 0.95 0.78 2jwsA2 GLU 40 H 0.03 0.10 -0.25 -0.55 8.60 7.93 2jwsA2 GLU 40 HA 0.05 0.11 0.39 -0.75 4.29 4.09 2jwsA2 GLU 40 HB2 0.02 -0.04 0.08 -0.04 2.09 2.11 2jwsA2 GLU 40 HB3 0.03 0.08 -0.06 -0.04 1.99 2.00 2jwsA2 GLU 40 HG2 -0.02 0.06 0.03 -0.04 2.34 2.36 2jwsA2 GLU 40 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.26 2jwsA2 GLY 41 H 0.05 0.07 -0.22 -0.55 8.43 7.78 2jwsA2 GLY 41 HA2 0.09 0.06 0.47 -0.51 4.01 4.12 2jwsA2 GLY 41 HA3 0.05 0.11 0.32 -0.51 4.01 3.97 2jwsA2 VAL 42 H 0.07 0.83 0.00 -0.55 8.24 8.59 2jwsA2 VAL 42 HA 0.04 0.06 0.29 -0.75 4.13 3.77 2jwsA2 VAL 42 HB 0.10 0.06 0.08 -0.04 2.12 2.33 2jwsA2 VAL 42 HG13 0.04 0.05 -0.08 -0.04 0.97 0.95 2jwsA2 VAL 42 HG23 0.04 -0.01 -0.20 -0.04 0.95 0.74 2jwsA2 TRP 43 H 0.26 0.37 -0.48 -0.55 7.97 7.57 2jwsA2 TRP 43 HA 0.00 0.11 0.57 -0.75 4.62 4.55 2jwsA2 TRP 43 HB2 0.00 -0.02 0.11 -0.04 3.23 3.28 2jwsA2 TRP 43 HB3 0.00 0.12 0.08 -0.04 3.23 3.39 2jwsA2 TRP 43 HD1 0.00 -0.04 0.06 -0.04 7.22 7.20 2jwsA2 TRP 43 HE1 0.00 0.01 0.01 -0.04 10.20 10.18 2jwsA2 TRP 43 HE3 0.00 0.06 -0.37 -0.04 7.59 7.24 2jwsA2 TRP 43 HZ2 0.00 0.01 0.00 -0.04 7.44 7.42 2jwsA2 TRP 43 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.08 2jwsA2 TRP 43 HH2 0.00 0.02 -0.00 -0.04 7.19 7.17 2jwsA2 THR 44 H 0.24 0.30 -0.08 -0.55 8.28 8.18 2jwsA2 THR 44 HA 0.21 0.08 0.61 -0.75 4.39 4.53 2jwsA2 THR 44 HB 0.11 -0.03 0.14 -0.04 4.32 4.50 2jwsA2 THR 44 HG23 0.12 -0.01 -0.01 -0.04 1.22 1.28 2jwsA2 LEU 45 H 0.06 1.11 0.13 -0.55 8.37 9.13 2jwsA2 LEU 45 HA 0.08 0.03 0.38 -0.75 4.35 4.08 2jwsA2 LEU 45 HB2 0.04 0.06 -0.10 -0.04 1.64 1.60 2jwsA2 LEU 45 HB3 0.12 -0.02 0.02 -0.04 1.64 1.72 2jwsA2 LEU 45 HD13 0.01 -0.05 -0.45 -0.04 0.93 0.40 2jwsA2 LEU 45 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.83 2jwsA2 LEU 45 HG 0.05 0.19 -0.01 -0.04 1.64 1.83 2jwsA2 LYS 46 H -0.06 0.29 -0.51 -0.55 8.42 7.58 2jwsA2 LYS 46 HA -0.10 0.06 0.42 -0.75 4.32 3.95 2jwsA2 LYS 46 HB2 -0.11 0.04 0.17 -0.04 1.87 1.92 2jwsA2 LYS 46 HB3 -0.28 0.06 0.21 -0.04 1.79 1.74 2jwsA2 LYS 46 HG2 -0.31 0.02 -0.33 -0.04 1.46 0.80 2jwsA2 LYS 46 HG3 -0.15 -0.06 0.02 -0.04 1.46 1.23 2jwsA2 LYS 46 HD2 -0.15 -0.10 -0.29 -0.04 1.69 1.11 2jwsA2 LYS 46 HD3 -0.21 0.29 0.13 -0.04 1.68 1.85 2jwsA2 LYS 46 HE2 -0.66 0.01 -0.02 -0.04 2.99 2.28 2jwsA2 LYS 46 HE3 -0.28 -0.03 -0.08 -0.04 2.99 2.56 2jwsA2 ASP 47 H -0.41 0.47 -0.05 -0.55 8.40 7.86 2jwsA2 ASP 47 HA -0.30 0.04 0.37 -0.75 4.63 3.99 2jwsA2 ASP 47 HB2 -0.88 0.23 0.24 -0.04 2.71 2.26 2jwsA2 ASP 47 HB3 -0.25 0.00 -0.00 -0.04 2.70 2.42 2jwsA2 GLU 48 H -0.12 0.41 -0.56 -0.55 8.60 7.78 2jwsA2 GLU 48 HA -0.06 0.06 0.53 -0.75 4.29 4.06 2jwsA2 GLU 48 HB2 -0.01 0.10 0.07 -0.04 2.09 2.21 2jwsA2 GLU 48 HB3 -0.04 -0.03 0.12 -0.04 1.99 2.01 2jwsA2 GLU 48 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.25 2jwsA2 GLU 48 HG3 0.01 -0.05 -0.05 -0.04 2.34 2.22 2jwsA2 ILE 49 H -0.18 0.80 0.03 -0.55 8.25 8.35 2jwsA2 ILE 49 HA -0.83 -0.03 0.35 -0.75 4.18 2.92 2jwsA2 ILE 49 HB -0.47 -0.06 0.15 -0.04 1.89 1.47 2jwsA2 ILE 49 HG12 -0.28 -0.10 0.01 -0.04 1.49 1.08 2jwsA2 ILE 49 HG13 -0.32 0.07 -0.10 -0.04 1.21 0.82 2jwsA2 ILE 49 HG23 -0.11 0.00 0.05 -0.04 0.93 0.83 2jwsA2 ILE 49 HD13 -2.04 -0.02 0.05 -0.04 0.88 -1.17 2jwsA2 LEU 50 H -0.13 0.34 -0.68 -0.55 8.37 7.35 2jwsA2 LEU 50 HA 0.01 0.14 0.47 -0.75 4.35 4.22 2jwsA2 LEU 50 HB2 -0.10 0.15 0.02 -0.04 1.64 1.66 2jwsA2 LEU 50 HB3 -0.08 0.02 -0.07 -0.04 1.64 1.48 2jwsA2 LEU 50 HG -0.03 0.05 0.01 -0.04 1.64 1.63 2jwsA2 LEU 50 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 2jwsA2 LEU 50 HD23 -0.07 -0.03 -0.04 -0.04 0.89 0.71 2jwsA2 THR 51 H -0.05 0.29 -0.25 -0.55 8.28 7.72 2jwsA2 THR 51 HA -0.00 0.00 0.38 -0.75 4.39 4.02 2jwsA2 THR 51 HB -0.02 0.14 0.22 -0.04 4.32 4.62 2jwsA2 THR 51 HG23 0.01 -0.04 0.01 -0.04 1.22 1.16 2jwsA2 PHE 52 H 0.18 0.28 -0.77 -0.55 8.34 7.47 2jwsA2 PHE 52 HA -0.07 0.09 0.66 -0.75 4.62 4.54 2jwsA2 PHE 52 HB2 -0.10 -0.08 0.09 -0.04 3.15 3.01 2jwsA2 PHE 52 HB3 -0.17 0.04 0.01 -0.04 3.06 2.90 2jwsA2 PHE 52 HD2 -0.12 0.13 -0.10 -0.04 7.28 7.15 2jwsA2 PHE 52 HE2 -0.08 -0.02 -0.06 -0.04 7.38 7.18 2jwsA2 PHE 52 HZ -0.05 -0.19 -0.16 -0.04 7.32 6.87 2jwsA2 THR 53 H 0.02 0.22 -0.90 -0.55 8.28 7.07 2jwsA2 THR 53 HA -0.19 -0.04 0.34 -0.75 4.39 3.76 2jwsA2 THR 53 HB -0.01 0.03 -0.13 -0.04 4.32 4.17 2jwsA2 THR 53 HG23 -0.09 -0.01 0.07 -0.04 1.22 1.16 2jwsA2 VAL 54 H -0.06 0.18 0.05 -0.55 8.24 7.86 2jwsA2 VAL 54 HA -0.03 0.21 0.93 -0.75 4.13 4.49 2jwsA2 VAL 54 HB -0.02 -0.04 0.11 -0.04 2.12 2.14 2jwsA2 VAL 54 HG13 -0.02 -0.03 -0.12 -0.04 0.97 0.76 2jwsA2 VAL 54 HG23 -0.01 -0.03 -0.18 -0.04 0.95 0.68 2jwsA2 THR 55 H -0.03 0.30 0.05 -0.55 8.28 8.05 2jwsA2 THR 55 HA -0.02 0.11 0.95 -0.75 4.39 4.67 2jwsA2 THR 55 HB -0.02 0.04 0.13 -0.04 4.32 4.43 2jwsA2 THR 55 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.13 2jwsA2 GLU 56 H -0.02 0.14 -0.01 -0.55 8.60 8.17 2jwsA2 GLU 56 HA -0.01 0.04 0.18 -0.75 4.29 3.75 2jwsA2 GLU 56 HB2 -0.01 0.23 -0.21 -0.04 2.09 2.06 2jwsA2 GLU 56 HB3 -0.01 -0.00 0.09 -0.04 1.99 2.03 2jwsA2 GLU 56 HG2 -0.01 -0.04 -0.09 -0.04 2.34 2.15 2jwsA2 GLU 56 HG3 -0.01 0.02 -0.06 -0.04 2.34 2.25