============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 36 0.840 -18.286 7.431 -5.598 -99.200 -91.000 TYR 41 0.840 -1.613 -9.990 -2.429 -99.200 -91.000 TYR 43 0.840 3.130 -13.065 -5.493 -99.200 -91.000 PHE 49 1.000 12.943 0.106 -0.247 -99.200 -91.000 TYR 56 0.840 9.284 -2.345 -1.045 -99.200 -91.000 PHE 58 1.000 4.874 2.068 -4.234 -99.200 -91.000 HIS 86 0.900 -4.000 -8.802 8.776 -99.200 -91.000 TYR 95 0.840 8.553 4.750 -0.691 -99.200 -91.000 PHE 98 1.000 -0.570 8.726 2.349 -99.200 -91.000 PHE 103 1.000 -12.387 14.132 -18.400 -99.200 -91.000 PHE 105 1.000 -17.044 10.388 -18.517 -99.200 -91.000 PHE 110 1.000 -21.493 6.219 -20.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wkbB1 PRO 1 HA 0.01 0.25 0.06 -0.51 4.44 4.24 2wkbB1 PRO 1 HB2 0.04 -0.10 -0.04 -0.04 2.28 2.15 2wkbB1 PRO 1 HB3 0.02 -0.04 -0.02 -0.04 2.02 1.94 2wkbB1 PRO 1 HG2 0.06 -0.12 -0.06 -0.04 2.03 1.86 2wkbB1 PRO 1 HG3 -0.00 0.07 0.11 -0.04 2.03 2.17 2wkbB1 PRO 1 HD2 0.05 0.02 -0.00 -0.04 3.68 3.71 2wkbB1 PRO 1 HD3 -0.01 -0.04 0.01 -0.04 3.65 3.57 2wkbB1 CYS 3 HA -0.11 -0.06 0.38 -0.75 4.58 4.04 2wkbB1 CYS 3 HB2 -0.05 -0.04 0.05 -0.04 2.97 2.89 2wkbB1 CYS 3 HB3 -0.05 -0.02 0.18 -0.04 2.97 3.04 2wkbB1 GLU 4 H -0.17 0.56 0.33 -0.55 8.60 8.78 2wkbB1 GLU 4 HA -0.07 0.21 1.33 -0.75 4.29 5.01 2wkbB1 GLU 4 HB2 -0.08 -0.02 -0.10 -0.04 2.09 1.85 2wkbB1 GLU 4 HB3 -0.06 0.03 -0.08 -0.04 1.99 1.84 2wkbB1 GLU 4 HG2 -0.14 0.19 0.20 -0.04 2.34 2.54 2wkbB1 GLU 4 HG3 -0.21 -0.13 0.12 -0.04 2.34 2.08 2wkbB1 LEU 5 H -0.03 0.78 0.37 -0.55 8.37 8.94 2wkbB1 LEU 5 HA -0.11 0.20 0.97 -0.75 4.35 4.66 2wkbB1 LEU 5 HB2 -0.03 -0.01 0.06 -0.04 1.64 1.63 2wkbB1 LEU 5 HB3 0.07 0.07 0.37 -0.04 1.64 2.11 2wkbB1 LEU 5 HG 0.16 -0.06 -0.14 -0.04 1.64 1.56 2wkbB1 LEU 5 HD13 -0.03 0.03 -0.08 -0.04 0.93 0.81 2wkbB1 LEU 5 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.88 2wkbB1 ILE 6 H -0.09 0.84 0.35 -0.55 8.25 8.80 2wkbB1 ILE 6 HA -0.03 0.24 0.97 -0.75 4.18 4.61 2wkbB1 ILE 6 HB 0.21 -0.01 0.19 -0.04 1.89 2.24 2wkbB1 ILE 6 HG12 -0.00 -0.00 -0.06 -0.04 1.49 1.39 2wkbB1 ILE 6 HG13 -0.07 -0.06 -0.34 -0.04 1.21 0.71 2wkbB1 ILE 6 HG23 0.10 -0.00 -0.08 -0.04 0.93 0.90 2wkbB1 ILE 6 HD13 0.08 -0.01 -0.06 -0.04 0.88 0.85 2wkbB1 THR 7 H -0.03 0.60 0.34 -0.55 8.28 8.64 2wkbB1 THR 7 HA 0.06 0.26 1.04 -0.75 4.39 5.00 2wkbB1 THR 7 HB 0.05 -0.02 -0.27 -0.04 4.32 4.04 2wkbB1 THR 7 HG23 0.25 0.03 -0.10 -0.04 1.22 1.35 2wkbB1 ASN 8 H 0.12 0.39 0.24 -0.55 8.53 8.73 2wkbB1 ASN 8 HA -0.09 0.06 0.63 -0.75 4.76 4.60 2wkbB1 ASN 8 HB2 0.04 0.06 0.21 -0.04 2.88 3.15 2wkbB1 ASN 8 HB3 0.02 0.05 0.14 -0.04 2.79 2.96 2wkbB1 ASN 8 HD21 0.16 0.36 -0.21 -0.04 7.03 7.31 2wkbB1 ASN 8 HD22 0.09 0.37 0.00 -0.04 7.74 8.16 2wkbB1 ILE 9 H 0.21 0.05 -0.15 -0.55 8.25 7.81 2wkbB1 ILE 9 HA 0.19 0.13 0.80 -0.75 4.18 4.56 2wkbB1 ILE 9 HB 0.15 -0.04 0.04 -0.04 1.89 2.00 2wkbB1 ILE 9 HG12 0.11 0.06 0.00 -0.04 1.49 1.62 2wkbB1 ILE 9 HG13 0.12 -0.17 -0.06 -0.04 1.21 1.06 2wkbB1 ILE 9 HG23 0.08 0.03 -0.18 -0.04 0.93 0.81 2wkbB1 ILE 9 HD13 0.07 0.06 -0.14 -0.04 0.88 0.82 2wkbB1 SER 10 H 0.15 0.19 0.10 -0.55 8.46 8.35 2wkbB1 SER 10 HA -0.22 0.06 0.57 -0.75 4.49 4.14 2wkbB1 SER 10 HB2 -0.13 0.03 0.02 -0.04 3.95 3.83 2wkbB1 SER 10 HB3 -0.01 0.00 0.15 -0.04 3.93 4.03 2wkbB1 ILE 11 H -0.02 0.24 0.18 -0.55 8.25 8.10 2wkbB1 ILE 11 HA -0.08 0.23 0.83 -0.75 4.18 4.40 2wkbB1 ILE 11 HB -0.16 -0.03 0.02 -0.04 1.89 1.68 2wkbB1 ILE 11 HG12 -0.49 0.04 -0.08 -0.04 1.49 0.92 2wkbB1 ILE 11 HG13 -0.68 -0.04 -0.19 -0.04 1.21 0.26 2wkbB1 ILE 11 HG23 -0.06 0.02 -0.24 -0.04 0.93 0.61 2wkbB1 ILE 11 HD13 -0.47 -0.01 -0.22 -0.04 0.88 0.14 2wkbB1 PRO 12 HA -0.06 0.18 0.59 -0.51 4.44 4.64 2wkbB1 PRO 12 HB2 -0.04 -0.14 0.10 -0.04 2.28 2.15 2wkbB1 PRO 12 HB3 -0.04 0.11 0.14 -0.04 2.02 2.19 2wkbB1 PRO 12 HG2 -0.05 -0.05 0.11 -0.04 2.03 2.00 2wkbB1 PRO 12 HG3 -0.04 0.12 0.10 -0.04 2.03 2.17 2wkbB1 PRO 12 HD2 -0.08 0.12 0.22 -0.04 3.68 3.90 2wkbB1 PRO 12 HD3 -0.06 0.23 0.18 -0.04 3.65 3.97 2wkbB1 ASP 13 H -0.03 0.19 0.20 -0.55 8.40 8.22 2wkbB1 ASP 13 HA -0.03 0.12 0.48 -0.75 4.63 4.45 2wkbB1 ASP 13 HB2 -0.01 -0.02 0.14 -0.04 2.71 2.78 2wkbB1 ASP 13 HB3 0.00 0.05 0.09 -0.04 2.70 2.80 2wkbB1 ASP 14 H -0.03 0.10 -0.12 -0.55 8.40 7.81 2wkbB1 ASP 14 HA -0.03 0.11 0.47 -0.75 4.63 4.43 2wkbB1 ASP 14 HB2 -0.03 -0.02 0.06 -0.04 2.71 2.68 2wkbB1 ASP 14 HB3 -0.02 0.06 -0.03 -0.04 2.70 2.67 2wkbB1 LYS 15 H -0.06 0.09 -0.21 -0.55 8.42 7.68 2wkbB1 LYS 15 HA -0.03 0.07 0.57 -0.75 4.32 4.19 2wkbB1 LYS 15 HB2 -0.04 -0.04 0.11 -0.04 1.87 1.86 2wkbB1 LYS 15 HB3 -0.11 0.11 0.08 -0.04 1.79 1.83 2wkbB1 LYS 15 HG2 -0.05 -0.02 -0.13 -0.04 1.46 1.23 2wkbB1 LYS 15 HG3 0.05 -0.02 0.07 -0.04 1.46 1.52 2wkbB1 LYS 15 HD2 -0.03 -0.06 0.06 -0.04 1.69 1.61 2wkbB1 LYS 15 HD3 -0.05 0.02 -0.00 -0.04 1.68 1.61 2wkbB1 LYS 15 HE2 0.07 0.17 0.08 -0.04 2.99 3.27 2wkbB1 LYS 15 HE3 0.04 -0.12 0.05 -0.04 2.99 2.92 2wkbB1 ALA 16 H -0.17 0.55 -0.18 -0.55 8.40 8.04 2wkbB1 ALA 16 HA -0.33 0.03 0.29 -0.75 4.34 3.58 2wkbB1 ALA 16 HB3 -0.32 0.02 0.06 -0.04 1.41 1.13 2wkbB1 GLN 17 H -0.07 0.67 -0.05 -0.55 8.47 8.48 2wkbB1 GLN 17 HA -0.04 0.01 0.44 -0.75 4.36 4.02 2wkbB1 GLN 17 HB2 -0.03 0.06 0.18 -0.04 2.15 2.32 2wkbB1 GLN 17 HB3 -0.03 -0.03 0.00 -0.04 2.02 1.93 2wkbB1 GLN 17 HG2 -0.02 0.14 0.09 -0.04 2.40 2.58 2wkbB1 GLN 17 HG3 -0.01 -0.04 0.01 -0.04 2.39 2.30 2wkbB1 GLN 17 HE21 -0.00 0.03 0.01 -0.04 6.97 6.97 2wkbB1 GLN 17 HE22 -0.01 -0.00 0.02 -0.04 7.69 7.65 2wkbB1 ASN 18 H -0.05 0.65 -0.09 -0.55 8.53 8.48 2wkbB1 ASN 18 HA -0.04 0.01 0.55 -0.75 4.76 4.53 2wkbB1 ASN 18 HB2 -0.02 0.10 0.18 -0.04 2.88 3.10 2wkbB1 ASN 18 HB3 0.01 -0.04 -0.03 -0.04 2.79 2.69 2wkbB1 ASN 18 HD21 0.01 -0.06 -0.04 -0.04 7.03 6.90 2wkbB1 ASN 18 HD22 0.03 -0.01 -0.02 -0.04 7.74 7.70 2wkbB1 THR 19 H -0.17 0.68 -0.12 -0.55 8.28 8.12 2wkbB1 THR 19 HA -0.52 -0.00 0.37 -0.75 4.39 3.49 2wkbB1 THR 19 HB -0.19 0.09 0.15 -0.04 4.32 4.33 2wkbB1 THR 19 HG23 -0.17 -0.02 -0.15 -0.04 1.22 0.83 2wkbB1 LEU 20 H -0.10 0.75 -0.04 -0.55 8.37 8.43 2wkbB1 LEU 20 HA -0.06 -0.01 0.39 -0.75 4.35 3.92 2wkbB1 LEU 20 HB2 -0.04 0.09 0.10 -0.04 1.64 1.75 2wkbB1 LEU 20 HB3 -0.02 -0.03 -0.02 -0.04 1.64 1.52 2wkbB1 LEU 20 HG -0.03 0.18 0.02 -0.04 1.64 1.77 2wkbB1 LEU 20 HD13 0.04 -0.04 -0.22 -0.04 0.93 0.67 2wkbB1 LEU 20 HD23 0.00 -0.00 -0.13 -0.04 0.89 0.71 2wkbB1 SER 21 H -0.06 0.59 -0.21 -0.55 8.46 8.23 2wkbB1 SER 21 HA -0.03 -0.00 0.36 -0.75 4.49 4.06 2wkbB1 SER 21 HB2 -0.04 0.15 0.18 -0.04 3.95 4.20 2wkbB1 SER 21 HB3 -0.03 -0.08 -0.00 -0.04 3.93 3.78 2wkbB1 GLU 22 H -0.09 0.52 -0.20 -0.55 8.60 8.28 2wkbB1 GLU 22 HA -0.03 0.01 0.38 -0.75 4.29 3.90 2wkbB1 GLU 22 HB2 -0.15 0.16 0.14 -0.04 2.09 2.21 2wkbB1 GLU 22 HB3 -0.04 -0.07 -0.04 -0.04 1.99 1.81 2wkbB1 GLU 22 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.26 2wkbB1 GLU 22 HG3 -0.06 0.19 0.06 -0.04 2.34 2.49 2wkbB1 ILE 23 H -0.08 0.55 -0.12 -0.55 8.25 8.06 2wkbB1 ILE 23 HA -0.03 0.00 0.63 -0.75 4.18 4.02 2wkbB1 ILE 23 HB -0.06 0.10 0.12 -0.04 1.89 2.02 2wkbB1 ILE 23 HG12 -0.05 -0.07 0.01 -0.04 1.49 1.34 2wkbB1 ILE 23 HG13 -0.08 0.07 0.02 -0.04 1.21 1.18 2wkbB1 ILE 23 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 2wkbB1 ILE 23 HD13 -0.07 -0.02 -0.12 -0.04 0.88 0.63 2wkbB1 GLU 24 H -0.03 0.79 -0.02 -0.55 8.60 8.79 2wkbB1 GLU 24 HA -0.01 0.01 0.53 -0.75 4.29 4.07 2wkbB1 GLU 24 HB2 -0.02 0.10 0.12 -0.04 2.09 2.26 2wkbB1 GLU 24 HB3 -0.01 -0.06 -0.01 -0.04 1.99 1.87 2wkbB1 GLU 24 HG2 -0.01 -0.00 -0.05 -0.04 2.34 2.23 2wkbB1 GLU 24 HG3 -0.02 0.09 0.03 -0.04 2.34 2.40 2wkbB1 ASP 25 H -0.02 0.65 -0.17 -0.55 8.40 8.31 2wkbB1 ASP 25 HA -0.01 0.01 0.51 -0.75 4.63 4.38 2wkbB1 ASP 25 HB2 -0.01 0.12 0.11 -0.04 2.71 2.89 2wkbB1 ASP 25 HB3 -0.00 -0.07 -0.01 -0.04 2.70 2.57 2wkbB1 ALA 26 H -0.01 0.55 -0.19 -0.55 8.40 8.20 2wkbB1 ALA 26 HA 0.00 0.01 0.44 -0.75 4.34 4.04 2wkbB1 ALA 26 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2wkbB1 ILE 27 H 0.00 0.56 -0.22 -0.55 8.25 8.04 2wkbB1 ILE 27 HA 0.03 -0.03 0.40 -0.75 4.18 3.82 2wkbB1 ILE 27 HB 0.01 0.18 0.19 -0.04 1.89 2.23 2wkbB1 ILE 27 HG12 0.04 -0.10 -0.02 -0.04 1.49 1.38 2wkbB1 ILE 27 HG13 0.01 0.12 0.05 -0.04 1.21 1.35 2wkbB1 ILE 27 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.77 2wkbB1 ILE 27 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 2wkbB1 SER 28 H 0.00 0.60 -0.06 -0.55 8.46 8.46 2wkbB1 SER 28 HA 0.01 0.11 0.26 -0.75 4.49 4.11 2wkbB1 SER 28 HB2 0.00 -0.05 0.11 -0.04 3.95 3.97 2wkbB1 SER 28 HB3 0.00 0.04 0.16 -0.04 3.93 4.08 2wkbB1 ASN 29 H 0.00 0.66 -0.20 -0.55 8.53 8.45 2wkbB1 ASN 29 HA 0.00 0.05 0.51 -0.75 4.76 4.57 2wkbB1 ASN 29 HB2 0.00 0.08 0.10 -0.04 2.88 3.02 2wkbB1 ASN 29 HB3 0.00 -0.06 0.00 -0.04 2.79 2.69 2wkbB1 ASN 29 HD21 -0.00 -0.09 -0.04 -0.04 7.03 6.86 2wkbB1 ASN 29 HD22 0.00 -0.03 -0.09 -0.04 7.74 7.58 2wkbB1 ILE 30 H 0.01 0.57 -0.10 -0.55 8.25 8.17 2wkbB1 ILE 30 HA -0.00 0.01 0.51 -0.75 4.18 3.95 2wkbB1 ILE 30 HB 0.01 0.18 0.17 -0.04 1.89 2.21 2wkbB1 ILE 30 HG12 0.00 -0.07 0.01 -0.04 1.49 1.40 2wkbB1 ILE 30 HG13 0.01 -0.01 0.01 -0.04 1.21 1.17 2wkbB1 ILE 30 HG23 -0.01 -0.03 -0.08 -0.04 0.93 0.78 2wkbB1 ILE 30 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.72 2wkbB1 LEU 31 H 0.01 0.51 -0.19 -0.55 8.37 8.15 2wkbB1 LEU 31 HA -0.00 0.02 0.42 -0.75 4.35 4.03 2wkbB1 LEU 31 HB2 0.01 0.21 0.14 -0.04 1.64 1.96 2wkbB1 LEU 31 HB3 0.01 -0.10 -0.09 -0.04 1.64 1.41 2wkbB1 LEU 31 HG 0.00 -0.04 -0.05 -0.04 1.64 1.51 2wkbB1 LEU 31 HD13 0.00 -0.01 -0.19 -0.04 0.93 0.69 2wkbB1 LEU 31 HD23 0.02 0.00 -0.16 -0.04 0.89 0.72 2wkbB1 GLY 32 H 0.00 0.36 -0.25 -0.55 8.43 8.00 2wkbB1 GLY 32 HA2 0.00 -0.01 0.30 -0.51 4.01 3.79 2wkbB1 GLY 32 HA3 -0.00 0.01 0.53 -0.51 4.01 4.04 2wkbB1 LYS 33 H 0.01 0.25 -0.10 -0.55 8.42 8.03 2wkbB1 LYS 33 HA 0.01 0.17 0.89 -0.75 4.32 4.64 2wkbB1 LYS 33 HB2 0.02 0.07 -0.11 -0.04 1.87 1.80 2wkbB1 LYS 33 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 2wkbB1 LYS 33 HG2 0.00 0.12 -0.56 -0.04 1.46 0.99 2wkbB1 LYS 33 HG3 0.01 -0.08 -0.23 -0.04 1.46 1.12 2wkbB1 LYS 33 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.54 2wkbB1 LYS 33 HD3 0.00 -0.05 -0.07 -0.04 1.68 1.52 2wkbB1 LYS 33 HE2 -0.00 0.07 -0.01 -0.04 2.99 3.00 2wkbB1 LYS 33 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2wkbB1 PRO 34 HA 0.01 0.06 0.54 -0.51 4.44 4.53 2wkbB1 PRO 34 HB2 0.01 -0.06 -0.01 -0.04 2.28 2.18 2wkbB1 PRO 34 HB3 0.00 0.05 0.09 -0.04 2.02 2.13 2wkbB1 PRO 34 HG2 0.03 -0.00 0.07 -0.04 2.03 2.08 2wkbB1 PRO 34 HG3 0.02 0.05 0.07 -0.04 2.03 2.12 2wkbB1 PRO 34 HD2 0.01 0.13 0.26 -0.04 3.68 4.03 2wkbB1 PRO 34 HD3 0.01 0.16 0.14 -0.04 3.65 3.91 2wkbB1 VAL 35 H 0.01 0.16 0.03 -0.55 8.24 7.89 2wkbB1 VAL 35 HA 0.05 0.19 0.77 -0.75 4.13 4.39 2wkbB1 VAL 35 HB 0.03 -0.03 0.13 -0.04 2.12 2.22 2wkbB1 VAL 35 HG13 0.02 0.05 -0.24 -0.04 0.97 0.77 2wkbB1 VAL 35 HG23 0.01 0.02 0.07 -0.04 0.95 1.00 2wkbB1 ALA 36 H 0.05 0.22 -0.14 -0.55 8.40 7.99 2wkbB1 ALA 36 HA -0.07 0.09 0.16 -0.75 4.34 3.77 2wkbB1 ALA 36 HB3 -0.14 0.01 0.02 -0.04 1.41 1.26 2wkbB1 TYR 37 H 0.17 0.02 -0.34 -0.55 8.29 7.59 2wkbB1 TYR 37 HA -0.00 0.14 0.69 -0.75 4.56 4.64 2wkbB1 TYR 37 HB2 -0.00 -0.04 -0.02 -0.04 3.06 2.96 2wkbB1 TYR 37 HB3 -0.00 0.06 0.06 -0.04 2.98 3.05 2wkbB1 TYR 37 HD2 -0.00 -0.02 -0.02 -0.04 7.15 7.07 2wkbB1 TYR 37 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 2wkbB1 ILE 38 H 0.05 0.28 -0.23 -0.55 8.25 7.80 2wkbB1 ILE 38 HA 0.05 0.12 0.32 -0.75 4.18 3.92 2wkbB1 ILE 38 HB 0.04 -0.12 0.07 -0.04 1.89 1.84 2wkbB1 ILE 38 HG12 0.01 0.31 -0.25 -0.04 1.49 1.51 2wkbB1 ILE 38 HG13 0.02 -0.08 -0.09 -0.04 1.21 1.02 2wkbB1 ILE 38 HG23 0.00 0.03 -0.02 -0.04 0.93 0.91 2wkbB1 ILE 38 HD13 0.01 -0.04 -0.07 -0.04 0.88 0.73 2wkbB1 MET 39 H 0.02 0.68 0.39 -0.55 8.47 9.01 2wkbB1 MET 39 HA 0.01 0.06 0.88 -0.75 4.52 4.71 2wkbB1 MET 39 HB2 0.01 0.13 0.20 -0.04 2.15 2.45 2wkbB1 MET 39 HB3 0.00 -0.07 0.02 -0.04 2.03 1.95 2wkbB1 MET 39 HG2 0.02 -0.05 0.07 -0.04 2.63 2.63 2wkbB1 MET 39 HG3 0.03 0.12 -0.00 -0.04 2.56 2.67 2wkbB1 MET 39 HE3 0.02 0.01 -0.01 -0.04 2.10 2.07 2wkbB1 SER 40 H -0.00 0.18 0.21 -0.55 8.46 8.30 2wkbB1 SER 40 HA -0.02 0.52 0.61 -0.75 4.49 4.84 2wkbB1 SER 40 HB2 -0.02 0.01 0.22 -0.04 3.95 4.11 2wkbB1 SER 40 HB3 -0.02 0.03 -0.02 -0.04 3.93 3.88 2wkbB1 ASN 41 H -0.01 0.50 0.36 -0.55 8.53 8.83 2wkbB1 ASN 41 HA 0.03 0.09 0.71 -0.75 4.76 4.83 2wkbB1 ASN 41 HB2 0.00 0.11 -0.34 -0.04 2.88 2.61 2wkbB1 ASN 41 HB3 -0.01 -0.05 -0.07 -0.04 2.79 2.62 2wkbB1 ASN 41 HD21 -0.02 0.00 -0.15 -0.04 7.03 6.82 2wkbB1 ASN 41 HD22 -0.02 -0.03 -0.16 -0.04 7.74 7.50 2wkbB1 TYR 42 H 0.13 0.22 0.13 -0.55 8.29 8.21 2wkbB1 TYR 42 HA -0.01 0.20 0.78 -0.75 4.56 4.78 2wkbB1 TYR 42 HB2 -0.02 0.03 0.09 -0.04 3.06 3.12 2wkbB1 TYR 42 HB3 -0.01 -0.05 0.19 -0.04 2.98 3.07 2wkbB1 TYR 42 HD2 0.01 -0.01 0.02 -0.04 7.15 7.12 2wkbB1 TYR 42 HE2 0.01 0.06 -0.01 -0.04 6.85 6.87 2wkbB1 ASP 43 H -0.13 0.91 0.21 -0.55 8.40 8.84 2wkbB1 ASP 43 HA -0.17 0.11 0.91 -0.75 4.63 4.73 2wkbB1 ASP 43 HB2 -0.06 -0.02 -0.05 -0.04 2.71 2.54 2wkbB1 ASP 43 HB3 -0.07 -0.01 0.20 -0.04 2.70 2.78 2wkbB1 TYR 44 H -0.24 0.18 0.08 -0.55 8.29 7.76 2wkbB1 TYR 44 HA -0.30 0.26 0.70 -0.75 4.56 4.47 2wkbB1 TYR 44 HB2 -0.49 0.02 0.06 -0.04 3.06 2.60 2wkbB1 TYR 44 HB3 -0.18 -0.04 0.19 -0.04 2.98 2.91 2wkbB1 TYR 44 HD2 0.01 0.07 -0.16 -0.04 7.15 7.03 2wkbB1 TYR 44 HE2 0.04 0.06 -0.34 -0.04 6.85 6.57 2wkbB1 GLN 45 H -0.29 0.93 0.29 -0.55 8.47 8.86 2wkbB1 GLN 45 HA -0.26 0.08 0.79 -0.75 4.36 4.22 2wkbB1 GLN 45 HB2 -0.07 0.05 0.04 -0.04 2.15 2.13 2wkbB1 GLN 45 HB3 -0.08 -0.08 0.02 -0.04 2.02 1.84 2wkbB1 GLN 45 HG2 -0.09 0.04 -0.47 -0.04 2.40 1.84 2wkbB1 GLN 45 HG3 -0.02 -0.01 -0.09 -0.04 2.39 2.22 2wkbB1 GLN 45 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.84 2wkbB1 GLN 45 HE22 -0.06 -0.03 -0.16 -0.04 7.69 7.40 2wkbB1 LYS 46 H -0.54 0.19 0.02 -0.55 8.42 7.55 2wkbB1 LYS 46 HA -0.36 0.14 0.36 -0.75 4.32 3.70 2wkbB1 LYS 46 HB2 -0.06 0.06 0.10 -0.04 1.87 1.93 2wkbB1 LYS 46 HB3 -0.43 -0.00 0.08 -0.04 1.79 1.40 2wkbB1 LYS 46 HG2 -0.17 -0.03 0.08 -0.04 1.46 1.30 2wkbB1 LYS 46 HG3 -0.09 0.02 -0.07 -0.04 1.46 1.28 2wkbB1 LYS 46 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 2wkbB1 LYS 46 HD3 0.09 0.00 0.01 -0.04 1.68 1.74 2wkbB1 LYS 46 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 2wkbB1 LYS 46 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2wkbB1 ASN 47 H -0.13 -0.01 -0.31 -0.55 8.53 7.53 2wkbB1 ASN 47 HA -0.03 0.20 0.58 -0.75 4.76 4.75 2wkbB1 ASN 47 HB2 -0.05 -0.04 0.01 -0.04 2.88 2.75 2wkbB1 ASN 47 HB3 -0.03 0.01 0.07 -0.04 2.79 2.79 2wkbB1 ASN 47 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 2wkbB1 ASN 47 HD22 -0.04 -0.02 -0.02 -0.04 7.74 7.62 2wkbB1 LEU 48 H -0.05 0.45 -0.36 -0.55 8.37 7.87 2wkbB1 LEU 48 HA -0.00 -0.06 0.23 -0.75 4.35 3.77 2wkbB1 LEU 48 HB2 0.03 -0.05 -0.00 -0.04 1.64 1.58 2wkbB1 LEU 48 HB3 0.08 0.03 0.00 -0.04 1.64 1.71 2wkbB1 LEU 48 HG 0.21 0.06 -0.32 -0.04 1.64 1.54 2wkbB1 LEU 48 HD13 0.08 -0.03 -0.04 -0.04 0.93 0.90 2wkbB1 LEU 48 HD23 0.25 -0.04 -0.20 -0.04 0.89 0.85 2wkbB1 ARG 49 H -0.03 0.10 0.18 -0.55 8.46 8.16 2wkbB1 ARG 49 HA -0.03 0.40 0.85 -0.75 4.34 4.81 2wkbB1 ARG 49 HB2 -0.06 -0.07 0.01 -0.04 1.90 1.74 2wkbB1 ARG 49 HB3 -0.08 -0.16 -0.18 -0.04 1.80 1.34 2wkbB1 ARG 49 HG2 -0.03 -0.07 -0.38 -0.04 1.67 1.14 2wkbB1 ARG 49 HG3 -0.03 0.27 -0.42 -0.04 1.67 1.45 2wkbB1 ARG 49 HD2 -0.03 0.00 -0.10 -0.04 3.22 3.06 2wkbB1 ARG 49 HD3 -0.04 -0.03 -0.07 -0.04 3.22 3.04 2wkbB1 PHE 50 H -0.09 0.71 0.23 -0.55 8.34 8.64 2wkbB1 PHE 50 HA -0.42 0.07 0.67 -0.75 4.62 4.18 2wkbB1 PHE 50 HB2 -1.84 0.05 -0.15 -0.04 3.15 1.17 2wkbB1 PHE 50 HB3 -0.73 0.09 0.01 -0.04 3.06 2.39 2wkbB1 PHE 50 HD2 -0.32 0.01 -0.02 -0.04 7.28 6.91 2wkbB1 PHE 50 HE2 -0.17 0.07 0.00 -0.04 7.38 7.23 2wkbB1 PHE 50 HZ -0.05 -0.01 -0.02 -0.04 7.32 7.20 2wkbB1 SER 51 H -0.63 0.17 0.09 -0.55 8.46 7.55 2wkbB1 SER 51 HA -0.44 0.03 0.33 -0.75 4.49 3.66 2wkbB1 SER 51 HB2 -0.60 0.16 -0.16 -0.04 3.95 3.31 2wkbB1 SER 51 HB3 -0.39 0.01 0.18 -0.04 3.93 3.69 2wkbB1 GLY 52 H -0.20 0.02 -0.35 -0.55 8.43 7.36 2wkbB1 GLY 52 HA2 -0.10 -0.02 0.21 -0.51 4.01 3.59 2wkbB1 GLY 52 HA3 -0.11 0.11 0.27 -0.51 4.01 3.77 2wkbB1 SER 53 H -0.11 0.29 -0.24 -0.55 8.46 7.86 2wkbB1 SER 53 HA -0.03 0.13 0.94 -0.75 4.49 4.78 2wkbB1 SER 53 HB2 -0.04 0.05 -0.11 -0.04 3.95 3.81 2wkbB1 SER 53 HB3 -0.04 0.23 0.04 -0.04 3.93 4.12 2wkbB1 ASN 54 H -0.00 0.13 0.15 -0.55 8.53 8.26 2wkbB1 ASN 54 HA 0.02 0.35 0.64 -0.75 4.76 5.02 2wkbB1 ASN 54 HB2 -0.00 -0.04 -0.00 -0.04 2.88 2.79 2wkbB1 ASN 54 HB3 0.01 -0.07 0.10 -0.04 2.79 2.79 2wkbB1 ASN 54 HD21 -0.00 0.40 0.23 -0.04 7.03 7.62 2wkbB1 ASN 54 HD22 0.01 0.44 -0.14 -0.04 7.74 8.02 2wkbB1 GLU 55 H 0.04 -0.05 -0.35 -0.55 8.60 7.69 2wkbB1 GLU 55 HA 0.06 0.06 0.41 -0.75 4.29 4.06 2wkbB1 GLU 55 HB2 0.07 0.05 -0.02 -0.04 2.09 2.15 2wkbB1 GLU 55 HB3 0.07 -0.05 0.11 -0.04 1.99 2.08 2wkbB1 GLU 55 HG2 0.03 -0.11 0.02 -0.04 2.34 2.24 2wkbB1 GLU 55 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 2wkbB1 GLY 56 H 0.09 0.04 0.14 -0.55 8.43 8.14 2wkbB1 GLY 56 HA2 0.12 0.02 0.19 -0.51 4.01 3.83 2wkbB1 GLY 56 HA3 0.10 0.01 0.29 -0.51 4.01 3.90 2wkbB1 TYR 57 H 0.16 0.10 0.19 -0.55 8.29 8.19 2wkbB1 TYR 57 HA 0.03 0.29 0.87 -0.75 4.56 4.99 2wkbB1 TYR 57 HB2 0.09 0.13 -0.23 -0.04 3.06 3.00 2wkbB1 TYR 57 HB3 0.05 -0.04 -0.07 -0.04 2.98 2.89 2wkbB1 TYR 57 HD2 -0.07 -0.03 -0.17 -0.04 7.15 6.84 2wkbB1 TYR 57 HE2 -0.67 -0.03 -0.23 -0.04 6.85 5.88 2wkbB1 CYS 58 H -0.51 0.76 0.35 -0.55 8.50 8.56 2wkbB1 CYS 58 HA -0.23 0.19 1.04 -0.75 4.58 4.83 2wkbB1 CYS 58 HB2 -0.16 -0.02 0.09 -0.04 2.97 2.83 2wkbB1 CYS 58 HB3 -0.11 0.00 -0.06 -0.04 2.97 2.75 2wkbB1 PHE 59 H -0.10 0.79 0.35 -0.55 8.34 8.82 2wkbB1 PHE 59 HA -0.20 0.25 0.93 -0.75 4.62 4.84 2wkbB1 PHE 59 HB2 0.08 -0.02 0.02 -0.04 3.15 3.20 2wkbB1 PHE 59 HB3 -0.03 0.04 0.25 -0.04 3.06 3.28 2wkbB1 PHE 59 HD2 0.13 0.08 -0.02 -0.04 7.28 7.42 2wkbB1 PHE 59 HE2 0.08 -0.03 -0.12 -0.04 7.38 7.27 2wkbB1 PHE 59 HZ 0.07 -0.03 -0.09 -0.04 7.32 7.23 2wkbB1 VAL 60 H -0.19 0.70 0.40 -0.55 8.24 8.60 2wkbB1 VAL 60 HA -0.35 0.38 1.20 -0.75 4.13 4.60 2wkbB1 VAL 60 HB -0.27 -0.09 0.16 -0.04 2.12 1.87 2wkbB1 VAL 60 HG13 -0.23 -0.01 -0.19 -0.04 0.97 0.50 2wkbB1 VAL 60 HG23 -0.14 -0.00 -0.17 -0.04 0.95 0.59 2wkbB1 ARG 61 H -0.47 0.63 0.33 -0.55 8.46 8.40 2wkbB1 ARG 61 HA -0.48 0.23 1.11 -0.75 4.34 4.44 2wkbB1 ARG 61 HB2 -0.97 -0.01 -0.06 -0.04 1.90 0.82 2wkbB1 ARG 61 HB3 -0.41 0.00 0.15 -0.04 1.80 1.50 2wkbB1 ARG 61 HG2 -0.13 -0.04 -0.26 -0.04 1.67 1.21 2wkbB1 ARG 61 HG3 -0.13 0.03 -0.10 -0.04 1.67 1.43 2wkbB1 ARG 61 HD2 0.06 -0.02 -0.10 -0.04 3.22 3.12 2wkbB1 ARG 61 HD3 0.16 -0.00 -0.08 -0.04 3.22 3.26 2wkbB1 LEU 62 H -0.33 0.78 0.41 -0.55 8.37 8.68 2wkbB1 LEU 62 HA -0.15 0.22 0.96 -0.75 4.35 4.63 2wkbB1 LEU 62 HB2 -0.41 -0.04 0.16 -0.04 1.64 1.31 2wkbB1 LEU 62 HB3 -0.04 -0.00 -0.01 -0.04 1.64 1.54 2wkbB1 LEU 62 HG -0.21 0.06 -0.18 -0.04 1.64 1.27 2wkbB1 LEU 62 HD13 -0.77 -0.01 -0.21 -0.04 0.93 -0.11 2wkbB1 LEU 62 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.77 2wkbB1 THR 63 H -0.04 0.32 0.22 -0.55 8.28 8.23 2wkbB1 THR 63 HA 0.01 0.34 1.12 -0.75 4.39 5.10 2wkbB1 THR 63 HB -0.02 0.04 0.09 -0.04 4.32 4.40 2wkbB1 THR 63 HG23 0.00 -0.00 -0.07 -0.04 1.22 1.11 2wkbB1 SER 64 H 0.03 0.57 0.42 -0.55 8.46 8.93 2wkbB1 SER 64 HA 0.02 -0.07 0.38 -0.75 4.49 4.07 2wkbB1 SER 64 HB2 0.00 0.18 -0.19 -0.04 3.95 3.90 2wkbB1 SER 64 HB3 -0.00 0.05 0.14 -0.04 3.93 4.08 2wkbB1 ILE 65 H 0.04 0.09 -0.16 -0.55 8.25 7.68 2wkbB1 ILE 65 HA 0.02 0.18 0.83 -0.75 4.18 4.46 2wkbB1 ILE 65 HB 0.07 -0.09 0.04 -0.04 1.89 1.86 2wkbB1 ILE 65 HG12 0.02 0.06 -0.06 -0.04 1.49 1.47 2wkbB1 ILE 65 HG13 0.02 0.06 -0.24 -0.04 1.21 1.01 2wkbB1 ILE 65 HG23 0.03 0.04 -0.15 -0.04 0.93 0.81 2wkbB1 ILE 65 HD13 0.02 0.02 -0.05 -0.04 0.88 0.83 2wkbB1 GLY 66 H 0.00 0.22 0.10 -0.55 8.43 8.21 2wkbB1 GLY 66 HA2 -0.00 -0.03 0.33 -0.51 4.01 3.79 2wkbB1 GLY 66 HA3 -0.01 0.07 0.32 -0.51 4.01 3.88 2wkbB1 GLY 67 H -0.01 0.12 0.18 -0.55 8.43 8.18 2wkbB1 GLY 67 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.73 2wkbB1 GLY 67 HA3 -0.00 0.20 0.34 -0.51 4.01 4.04 2wkbB1 ILE 68 H 0.00 0.38 -0.27 -0.55 8.25 7.82 2wkbB1 ILE 68 HA -0.04 0.13 0.81 -0.75 4.18 4.32 2wkbB1 ILE 68 HB 0.04 0.06 0.06 -0.04 1.89 2.01 2wkbB1 ILE 68 HG12 0.04 0.09 -0.18 -0.04 1.49 1.41 2wkbB1 ILE 68 HG13 0.12 -0.04 -0.06 -0.04 1.21 1.19 2wkbB1 ILE 68 HG23 -0.14 -0.03 -0.13 -0.04 0.93 0.59 2wkbB1 ILE 68 HD13 0.01 0.03 -0.10 -0.04 0.88 0.78 2wkbB1 ASN 69 H -0.12 0.15 0.13 -0.55 8.53 8.14 2wkbB1 ASN 69 HA -0.09 0.19 0.58 -0.75 4.76 4.68 2wkbB1 ASN 69 HB2 -0.05 -0.07 0.14 -0.04 2.88 2.86 2wkbB1 ASN 69 HB3 -0.04 0.17 -0.29 -0.04 2.79 2.58 2wkbB1 ASN 69 HD21 -0.03 0.09 -0.06 -0.04 7.03 6.99 2wkbB1 ASN 69 HD22 -0.03 0.02 -0.18 -0.04 7.74 7.50 2wkbB1 ARG 70 H -0.07 0.24 0.15 -0.55 8.46 8.23 2wkbB1 ARG 70 HA -0.11 0.06 0.55 -0.75 4.34 4.08 2wkbB1 ARG 70 HB2 -0.04 0.02 0.05 -0.04 1.90 1.89 2wkbB1 ARG 70 HB3 -0.04 0.05 0.07 -0.04 1.80 1.83 2wkbB1 ARG 70 HG2 -0.04 0.02 0.09 -0.04 1.67 1.70 2wkbB1 ARG 70 HG3 -0.04 -0.02 0.12 -0.04 1.67 1.69 2wkbB1 ARG 70 HD2 -0.02 0.03 0.04 -0.04 3.22 3.23 2wkbB1 ARG 70 HD3 -0.02 0.01 0.03 -0.04 3.22 3.20 2wkbB1 SER 71 H -0.06 0.09 -0.29 -0.55 8.46 7.65 2wkbB1 SER 71 HA -0.04 0.15 0.56 -0.75 4.49 4.40 2wkbB1 SER 71 HB2 -0.03 0.06 0.11 -0.04 3.95 4.05 2wkbB1 SER 71 HB3 -0.03 -0.02 0.07 -0.04 3.93 3.90 2wkbB1 ASN 72 H -0.10 0.24 -0.21 -0.55 8.53 7.91 2wkbB1 ASN 72 HA -0.06 0.25 1.06 -0.75 4.76 5.27 2wkbB1 ASN 72 HB2 -0.04 0.01 0.08 -0.04 2.88 2.89 2wkbB1 ASN 72 HB3 -0.04 0.13 -0.15 -0.04 2.79 2.68 2wkbB1 ASN 72 HD21 -0.04 0.52 0.17 -0.04 7.03 7.64 2wkbB1 ASN 72 HD22 -0.03 0.09 -0.04 -0.04 7.74 7.71 2wkbB1 ASN 73 H -0.20 0.37 0.15 -0.55 8.53 8.30 2wkbB1 ASN 73 HA -0.42 0.11 0.44 -0.75 4.76 4.14 2wkbB1 ASN 73 HB2 -1.77 0.01 0.01 -0.04 2.88 1.09 2wkbB1 ASN 73 HB3 -0.90 0.00 0.00 -0.04 2.79 1.86 2wkbB1 ASN 73 HD21 -0.20 -0.00 -0.11 -0.04 7.03 6.68 2wkbB1 ASN 73 HD22 -0.46 0.00 -0.17 -0.04 7.74 7.07 2wkbB1 SER 74 H -0.12 0.17 -0.13 -0.55 8.46 7.83 2wkbB1 SER 74 HA 0.00 0.11 0.41 -0.75 4.49 4.26 2wkbB1 SER 74 HB2 -0.04 0.04 0.07 -0.04 3.95 3.98 2wkbB1 SER 74 HB3 -0.02 0.03 -0.04 -0.04 3.93 3.86 2wkbB1 LEU 75 H -0.03 0.12 -0.26 -0.55 8.37 7.65 2wkbB1 LEU 75 HA 0.01 0.07 0.53 -0.75 4.35 4.20 2wkbB1 LEU 75 HB2 -0.01 0.01 0.11 -0.04 1.64 1.71 2wkbB1 LEU 75 HB3 -0.02 0.11 0.12 -0.04 1.64 1.82 2wkbB1 LEU 75 HG 0.01 -0.02 -0.21 -0.04 1.64 1.38 2wkbB1 LEU 75 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 2wkbB1 LEU 75 HD23 -0.00 0.02 0.01 -0.04 0.89 0.88 2wkbB1 LEU 76 H -0.00 0.45 -0.25 -0.55 8.37 8.02 2wkbB1 LEU 76 HA 0.05 0.06 0.45 -0.75 4.35 4.16 2wkbB1 LEU 76 HB2 0.05 0.08 0.08 -0.04 1.64 1.80 2wkbB1 LEU 76 HB3 0.15 0.07 0.12 -0.04 1.64 1.94 2wkbB1 LEU 76 HG 0.19 -0.02 -0.27 -0.04 1.64 1.50 2wkbB1 LEU 76 HD13 0.04 0.01 -0.11 -0.04 0.93 0.83 2wkbB1 LEU 76 HD23 0.22 0.00 -0.06 -0.04 0.89 1.01 2wkbB1 ALA 77 H 0.15 0.60 -0.08 -0.55 8.40 8.52 2wkbB1 ALA 77 HA 0.09 -0.00 0.41 -0.75 4.34 4.08 2wkbB1 ALA 77 HB3 0.19 0.01 0.09 -0.04 1.41 1.65 2wkbB1 ASP 78 H 0.04 0.57 -0.24 -0.55 8.40 8.23 2wkbB1 ASP 78 HA 0.03 0.00 0.35 -0.75 4.63 4.26 2wkbB1 ASP 78 HB2 0.02 0.03 0.13 -0.04 2.71 2.85 2wkbB1 ASP 78 HB3 0.02 0.15 0.21 -0.04 2.70 3.05 2wkbB1 LYS 79 H 0.03 0.55 -0.09 -0.55 8.42 8.35 2wkbB1 LYS 79 HA 0.02 -0.02 0.27 -0.75 4.32 3.83 2wkbB1 LYS 79 HB2 0.02 0.10 0.16 -0.04 1.87 2.11 2wkbB1 LYS 79 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.70 2wkbB1 LYS 79 HG2 0.01 -0.07 0.04 -0.04 1.46 1.40 2wkbB1 LYS 79 HG3 0.01 0.19 0.08 -0.04 1.46 1.71 2wkbB1 LYS 79 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 2wkbB1 LYS 79 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 2wkbB1 LYS 79 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 2wkbB1 LYS 79 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 2wkbB1 ILE 80 H 0.02 0.71 -0.11 -0.55 8.25 8.32 2wkbB1 ILE 80 HA -0.02 -0.01 0.51 -0.75 4.18 3.91 2wkbB1 ILE 80 HB -0.02 0.09 0.08 -0.04 1.89 2.00 2wkbB1 ILE 80 HG12 -0.04 -0.05 0.00 -0.04 1.49 1.36 2wkbB1 ILE 80 HG13 0.00 0.06 0.03 -0.04 1.21 1.26 2wkbB1 ILE 80 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.63 2wkbB1 ILE 80 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.64 2wkbB1 THR 81 H 0.00 0.68 -0.15 -0.55 8.28 8.26 2wkbB1 THR 81 HA -0.01 -0.02 0.44 -0.75 4.39 4.04 2wkbB1 THR 81 HB 0.02 0.15 0.16 -0.04 4.32 4.60 2wkbB1 THR 81 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 2wkbB1 LYS 82 H 0.01 0.53 -0.16 -0.55 8.42 8.24 2wkbB1 LYS 82 HA 0.02 0.00 0.43 -0.75 4.32 4.01 2wkbB1 LYS 82 HB2 0.02 0.13 0.14 -0.04 1.87 2.11 2wkbB1 LYS 82 HB3 0.02 -0.05 0.02 -0.04 1.79 1.73 2wkbB1 LYS 82 HG2 0.02 -0.07 -0.01 -0.04 1.46 1.36 2wkbB1 LYS 82 HG3 0.02 0.20 -0.01 -0.04 1.46 1.62 2wkbB1 LYS 82 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2wkbB1 LYS 82 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.62 2wkbB1 LYS 82 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 2wkbB1 LYS 82 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2wkbB1 ILE 83 H 0.02 0.60 -0.06 -0.55 8.25 8.26 2wkbB1 ILE 83 HA 0.11 -0.01 0.43 -0.75 4.18 3.95 2wkbB1 ILE 83 HB -0.01 0.11 0.17 -0.04 1.89 2.12 2wkbB1 ILE 83 HG12 0.03 -0.06 -0.01 -0.04 1.49 1.41 2wkbB1 ILE 83 HG13 0.02 0.10 0.07 -0.04 1.21 1.36 2wkbB1 ILE 83 HG23 -0.08 -0.02 -0.11 -0.04 0.93 0.68 2wkbB1 ILE 83 HD13 -0.02 -0.03 -0.20 -0.04 0.88 0.59 2wkbB1 LEU 84 H 0.01 0.66 -0.18 -0.55 8.37 8.31 2wkbB1 LEU 84 HA 0.03 -0.03 0.29 -0.75 4.35 3.88 2wkbB1 LEU 84 HB2 -0.01 0.12 0.05 -0.04 1.64 1.76 2wkbB1 LEU 84 HB3 -0.01 -0.07 -0.08 -0.04 1.64 1.44 2wkbB1 LEU 84 HG -0.03 0.17 0.02 -0.04 1.64 1.76 2wkbB1 LEU 84 HD13 -0.07 -0.02 -0.14 -0.04 0.93 0.66 2wkbB1 LEU 84 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.69 2wkbB1 SER 85 H 0.02 0.65 -0.14 -0.55 8.46 8.45 2wkbB1 SER 85 HA 0.02 0.03 0.41 -0.75 4.49 4.19 2wkbB1 SER 85 HB2 0.02 -0.00 0.06 -0.04 3.95 3.99 2wkbB1 SER 85 HB3 0.02 0.01 0.05 -0.04 3.93 3.97 2wkbB1 ASN 86 H 0.04 0.54 -0.21 -0.55 8.53 8.35 2wkbB1 ASN 86 HA -0.02 0.02 0.52 -0.75 4.76 4.52 2wkbB1 ASN 86 HB2 0.00 -0.03 0.10 -0.04 2.88 2.91 2wkbB1 ASN 86 HB3 0.06 0.13 0.21 -0.04 2.79 3.16 2wkbB1 ASN 86 HD21 -0.23 -0.06 -0.05 -0.04 7.03 6.65 2wkbB1 ASN 86 HD22 -0.03 0.02 -0.00 -0.04 7.74 7.68 2wkbB1 HIS 87 H 0.18 0.64 0.07 -0.55 8.41 8.76 2wkbB1 HIS 87 HA -0.02 0.05 0.31 -0.75 4.63 4.21 2wkbB1 HIS 87 HB2 -0.03 0.06 0.05 -0.04 3.26 3.29 2wkbB1 HIS 87 HB3 -0.05 -0.06 -0.08 -0.04 3.20 2.96 2wkbB1 HIS 87 HD2 -0.02 0.17 0.11 -0.04 6.97 7.19 2wkbB1 HIS 87 HE1 -0.03 -0.04 -0.08 -0.04 7.75 7.56 2wkbB1 LEU 88 H 0.07 0.56 -0.07 -0.55 8.37 8.38 2wkbB1 LEU 88 HA 0.03 0.22 1.02 -0.75 4.35 4.87 2wkbB1 LEU 88 HB2 0.03 0.14 0.03 -0.04 1.64 1.80 2wkbB1 LEU 88 HB3 0.04 -0.07 0.01 -0.04 1.64 1.57 2wkbB1 LEU 88 HG 0.02 0.01 -0.11 -0.04 1.64 1.52 2wkbB1 LEU 88 HD13 -0.01 0.01 -0.29 -0.04 0.93 0.60 2wkbB1 LEU 88 HD23 0.06 -0.02 -0.10 -0.04 0.89 0.79 2wkbB1 SER 89 H 0.02 0.30 -0.37 -0.55 8.46 7.87 2wkbB1 SER 89 HA 0.02 0.28 0.33 -0.75 4.49 4.37 2wkbB1 SER 89 HB2 0.02 0.07 -0.11 -0.04 3.95 3.89 2wkbB1 SER 89 HB3 0.02 -0.09 0.16 -0.04 3.93 3.98 2wkbB1 VAL 90 H 0.03 0.12 -0.40 -0.55 8.24 7.44 2wkbB1 VAL 90 HA 0.05 0.06 0.47 -0.75 4.13 3.95 2wkbB1 VAL 90 HB 0.03 -0.02 -0.19 -0.04 2.12 1.90 2wkbB1 VAL 90 HG13 0.01 0.02 -0.36 -0.04 0.97 0.60 2wkbB1 VAL 90 HG23 0.03 0.05 -0.26 -0.04 0.95 0.73 2wkbB1 LYS 91 H 0.06 0.13 0.09 -0.55 8.42 8.15 2wkbB1 LYS 91 HA 0.04 0.16 0.50 -0.75 4.32 4.27 2wkbB1 LYS 91 HB2 0.08 -0.06 0.06 -0.04 1.87 1.91 2wkbB1 LYS 91 HB3 0.06 -0.06 0.04 -0.04 1.79 1.79 2wkbB1 LYS 91 HG2 0.04 0.05 0.03 -0.04 1.46 1.55 2wkbB1 LYS 91 HG3 0.06 0.04 0.09 -0.04 1.46 1.61 2wkbB1 LYS 91 HD2 0.07 0.01 -0.00 -0.04 1.69 1.72 2wkbB1 LYS 91 HD3 0.05 -0.03 0.01 -0.04 1.68 1.67 2wkbB1 LYS 91 HE2 0.05 0.02 0.02 -0.04 2.99 3.04 2wkbB1 LYS 91 HE3 0.04 -0.01 0.00 -0.04 2.99 2.99 2wkbB1 PRO 92 HA 0.03 0.11 0.43 -0.51 4.44 4.50 2wkbB1 PRO 92 HB2 0.05 -0.03 0.05 -0.04 2.28 2.31 2wkbB1 PRO 92 HB3 0.04 0.03 0.05 -0.04 2.02 2.10 2wkbB1 PRO 92 HG2 0.03 0.02 0.06 -0.04 2.03 2.09 2wkbB1 PRO 92 HG3 0.03 0.09 0.05 -0.04 2.03 2.15 2wkbB1 PRO 92 HD2 0.04 0.03 0.19 -0.04 3.68 3.90 2wkbB1 PRO 92 HD3 0.03 0.25 0.22 -0.04 3.65 4.11 2wkbB1 ARG 93 H 0.07 0.08 -0.22 -0.55 8.46 7.84 2wkbB1 ARG 93 HA 0.12 0.14 0.45 -0.75 4.34 4.29 2wkbB1 ARG 93 HB2 0.12 0.02 0.12 -0.04 1.90 2.12 2wkbB1 ARG 93 HB3 0.08 -0.04 0.07 -0.04 1.80 1.88 2wkbB1 ARG 93 HG2 0.09 -0.07 -0.07 -0.04 1.67 1.58 2wkbB1 ARG 93 HG3 0.14 0.07 -0.28 -0.04 1.67 1.55 2wkbB1 ARG 93 HD2 0.08 0.01 -0.02 -0.04 3.22 3.25 2wkbB1 ARG 93 HD3 0.06 -0.02 -0.00 -0.04 3.22 3.22 2wkbB1 ARG 94 H 0.11 0.33 -0.56 -0.55 8.46 7.78 2wkbB1 ARG 94 HA 0.25 0.17 0.77 -0.75 4.34 4.78 2wkbB1 ARG 94 HB2 0.15 -0.08 0.12 -0.04 1.90 2.05 2wkbB1 ARG 94 HB3 0.28 0.05 0.34 -0.04 1.80 2.43 2wkbB1 ARG 94 HG2 0.44 0.02 -0.01 -0.04 1.67 2.08 2wkbB1 ARG 94 HG3 0.23 -0.12 -0.32 -0.04 1.67 1.42 2wkbB1 ARG 94 HD2 0.15 -0.08 -0.08 -0.04 3.22 3.17 2wkbB1 ARG 94 HD3 0.15 -0.03 -0.02 -0.04 3.22 3.28 2wkbB1 VAL 95 H 0.05 0.49 -0.29 -0.55 8.24 7.94 2wkbB1 VAL 95 HA -0.20 0.22 0.96 -0.75 4.13 4.36 2wkbB1 VAL 95 HB 0.00 0.09 0.14 -0.04 2.12 2.31 2wkbB1 VAL 95 HG13 -0.06 -0.04 -0.19 -0.04 0.97 0.64 2wkbB1 VAL 95 HG23 -0.03 0.02 -0.20 -0.04 0.95 0.70 2wkbB1 TYR 96 H -0.10 0.64 0.31 -0.55 8.29 8.59 2wkbB1 TYR 96 HA -0.01 0.12 0.83 -0.75 4.56 4.75 2wkbB1 TYR 96 HB2 -0.18 0.06 -0.17 -0.04 3.06 2.73 2wkbB1 TYR 96 HB3 -0.00 -0.01 0.09 -0.04 2.98 3.01 2wkbB1 TYR 96 HD2 0.11 0.01 -0.04 -0.04 7.15 7.19 2wkbB1 TYR 96 HE2 0.07 -0.02 -0.05 -0.04 6.85 6.81 2wkbB1 ILE 97 H -0.32 0.23 0.17 -0.55 8.25 7.78 2wkbB1 ILE 97 HA -0.29 0.28 1.03 -0.75 4.18 4.45 2wkbB1 ILE 97 HB -0.12 -0.04 0.10 -0.04 1.89 1.80 2wkbB1 ILE 97 HG12 -0.17 0.04 -0.13 -0.04 1.49 1.18 2wkbB1 ILE 97 HG13 -0.10 -0.10 -0.44 -0.04 1.21 0.52 2wkbB1 ILE 97 HG23 -0.47 -0.01 -0.13 -0.04 0.93 0.28 2wkbB1 ILE 97 HD13 -0.05 -0.01 -0.06 -0.04 0.88 0.72 2wkbB1 GLU 98 H -0.39 0.78 0.43 -0.55 8.60 8.87 2wkbB1 GLU 98 HA -0.12 0.12 0.94 -0.75 4.29 4.49 2wkbB1 GLU 98 HB2 0.12 0.01 -0.11 -0.04 2.09 2.07 2wkbB1 GLU 98 HB3 -0.04 -0.02 0.14 -0.04 1.99 2.03 2wkbB1 GLU 98 HG2 0.06 -0.02 -0.35 -0.04 2.34 1.99 2wkbB1 GLU 98 HG3 0.09 0.02 -0.01 -0.04 2.34 2.40 2wkbB1 PHE 99 H 0.20 0.22 0.17 -0.55 8.34 8.37 2wkbB1 PHE 99 HA -0.05 0.27 1.05 -0.75 4.62 5.14 2wkbB1 PHE 99 HB2 -0.03 -0.04 0.09 -0.04 3.15 3.14 2wkbB1 PHE 99 HB3 -0.03 0.02 -0.04 -0.04 3.06 2.98 2wkbB1 PHE 99 HD2 -0.05 0.02 -0.07 -0.04 7.28 7.13 2wkbB1 PHE 99 HE2 -0.05 0.03 -0.10 -0.04 7.38 7.22 2wkbB1 PHE 99 HZ -0.05 0.00 -0.09 -0.04 7.32 7.15 2wkbB1 ARG 100 H 0.06 0.87 0.37 -0.55 8.46 9.21 2wkbB1 ARG 100 HA 0.07 0.14 0.81 -0.75 4.34 4.60 2wkbB1 ARG 100 HB2 0.03 -0.07 0.09 -0.04 1.90 1.91 2wkbB1 ARG 100 HB3 0.04 0.03 0.00 -0.04 1.80 1.83 2wkbB1 ARG 100 HG2 0.06 0.04 -0.25 -0.04 1.67 1.48 2wkbB1 ARG 100 HG3 0.01 0.03 -0.20 -0.04 1.67 1.47 2wkbB1 ARG 100 HD2 0.05 0.02 -0.07 -0.04 3.22 3.18 2wkbB1 ARG 100 HD3 0.08 0.01 -0.10 -0.04 3.22 3.16 2wkbB1 ASP 101 H 0.04 0.24 0.09 -0.55 8.40 8.23 2wkbB1 ASP 101 HA 0.03 -0.02 1.15 -0.75 4.63 5.04 2wkbB1 ASP 101 HB2 0.03 0.00 -0.01 -0.04 2.71 2.69 2wkbB1 ASP 101 HB3 0.02 0.04 0.11 -0.04 2.70 2.83 2wkbB1 CYS 102 H 0.01 0.11 0.05 -0.55 8.50 8.13 2wkbB1 CYS 102 HA 0.02 0.24 0.60 -0.75 4.58 4.68 2wkbB1 CYS 102 HB2 0.01 0.02 0.03 -0.04 2.97 2.99 2wkbB1 CYS 102 HB3 0.01 0.09 0.06 -0.04 2.97 3.09 2wkbB1 ASN 106 HA 0.06 -0.09 0.28 -0.75 4.76 4.26 2wkbB1 ASN 106 HB2 -0.11 -0.03 0.09 -0.04 2.88 2.79 2wkbB1 ASN 106 HB3 -0.05 -0.04 0.21 -0.04 2.79 2.87 2wkbB1 ASN 106 HD21 -0.01 -0.08 0.06 -0.04 7.03 6.96 2wkbB1 ASN 106 HD22 -0.02 -0.05 0.10 -0.04 7.74 7.72 2wkbB1 PHE 107 H -0.39 0.12 0.12 -0.55 8.34 7.63 2wkbB1 PHE 107 HA -0.10 0.21 0.83 -0.75 4.62 4.81 2wkbB1 PHE 107 HB2 -0.28 -0.05 0.09 -0.04 3.15 2.87 2wkbB1 PHE 107 HB3 -0.10 0.08 -0.06 -0.04 3.06 2.93 2wkbB1 PHE 107 HD2 -0.02 0.03 -0.18 -0.04 7.28 7.07 2wkbB1 PHE 107 HE2 0.18 -0.00 -0.04 -0.04 7.38 7.48 2wkbB1 PHE 107 HZ 0.09 -0.01 -0.02 -0.04 7.32 7.34 2wkbB1 ALA 108 H -0.16 0.25 0.19 -0.55 8.40 8.14 2wkbB1 ALA 108 HA 0.03 0.16 0.91 -0.75 4.34 4.69 2wkbB1 ALA 108 HB3 -0.02 0.02 -0.15 -0.04 1.41 1.22 2wkbB1 PHE 109 H 0.24 0.31 0.17 -0.55 8.34 8.51 2wkbB1 PHE 109 HA 0.07 0.15 0.90 -0.75 4.62 4.99 2wkbB1 PHE 109 HB2 0.25 -0.02 0.01 -0.04 3.15 3.35 2wkbB1 PHE 109 HB3 0.29 0.08 -0.04 -0.04 3.06 3.35 2wkbB1 PHE 109 HD2 0.17 0.00 -0.08 -0.04 7.28 7.33 2wkbB1 PHE 109 HE2 0.28 0.00 -0.09 -0.04 7.38 7.53 2wkbB1 PHE 109 HZ 0.23 -0.01 -0.07 -0.04 7.32 7.43 2wkbB1 SER 110 H 0.08 0.17 0.15 -0.55 8.46 8.32 2wkbB1 SER 110 HA 0.12 0.19 0.88 -0.75 4.49 4.92 2wkbB1 SER 110 HB2 0.09 0.10 0.10 -0.04 3.95 4.19 2wkbB1 SER 110 HB3 0.04 0.03 0.14 -0.04 3.93 4.10 2wkbB1 GLY 111 H 0.10 0.19 0.15 -0.55 8.43 8.33 2wkbB1 GLY 111 HA2 0.34 0.11 0.31 -0.51 4.01 4.27 2wkbB1 GLY 111 HA3 0.15 0.07 0.32 -0.51 4.01 4.04 2wkbB1 SER 112 H 0.02 0.01 -0.23 -0.55 8.46 7.71 2wkbB1 SER 112 HA 0.00 0.18 0.53 -0.75 4.49 4.45 2wkbB1 SER 112 HB2 -0.01 0.05 0.08 -0.04 3.95 4.02 2wkbB1 SER 112 HB3 0.00 -0.03 0.07 -0.04 3.93 3.94 2wkbB1 LEU 113 H -0.25 0.35 -0.37 -0.55 8.37 7.55 2wkbB1 LEU 113 HA -0.20 0.04 0.58 -0.75 4.35 4.02 2wkbB1 LEU 113 HB2 -1.41 0.08 0.01 -0.04 1.64 0.28 2wkbB1 LEU 113 HB3 -0.58 -0.03 0.06 -0.04 1.64 1.05 2wkbB1 LEU 113 HG -0.18 -0.08 0.08 -0.04 1.64 1.43 2wkbB1 LEU 113 HD13 -0.03 -0.00 0.08 -0.04 0.93 0.94 2wkbB1 LEU 113 HD23 -0.09 -0.00 0.03 -0.04 0.89 0.79 2wkbB1 PHE 114 H -0.08 0.42 -0.45 -0.55 8.34 7.67 2wkbB1 PHE 114 HA 0.01 0.05 0.60 -0.75 4.62 4.54 2wkbB1 PHE 114 HB2 0.01 0.10 0.09 -0.04 3.15 3.32 2wkbB1 PHE 114 HB3 -0.00 -0.10 0.02 -0.04 3.06 2.94 2wkbB1 PHE 114 HD2 0.01 0.03 -0.09 -0.04 7.28 7.18 2wkbB1 PHE 114 HE2 0.00 -0.04 -0.13 -0.04 7.38 7.17 2wkbB1 PHE 114 HZ -0.24 -0.04 -0.07 -0.04 7.32 6.92