============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 12 0.840 11.689 45.549 51.824 -99.200 -91.000 HIS 13 0.900 17.615 52.074 57.201 -99.200 -91.000 TYR 18 0.840 -1.151 54.102 57.345 -99.200 -91.000 TYR 27 0.840 -4.735 53.140 39.314 -99.200 -91.000 TYR 34 0.840 13.911 56.703 30.039 -99.200 -91.000 PHE 42 1.000 -5.855 52.512 51.071 -99.200 -91.000 PHE 48 1.000 -0.314 54.507 52.213 -99.200 -91.000 TYR 65 0.840 -10.209 52.333 41.796 -99.200 -91.000 PHE 66 1.000 -9.723 49.103 36.578 -99.200 -91.000 TRP 77 1.040 11.506 52.226 52.051 -99.200 -91.000 TRP6 77 1.020 10.976 51.025 50.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wv6M1 ALA 1 HA -0.01 -0.04 0.15 -0.75 4.34 3.68 2wv6M1 ALA 1 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.37 2wv6M1 PRO 2 HA -0.00 -0.03 0.43 -0.51 4.44 4.33 2wv6M1 PRO 2 HB2 0.01 0.01 -0.09 -0.04 2.28 2.16 2wv6M1 PRO 2 HB3 0.00 -0.17 -0.32 -0.04 2.02 1.50 2wv6M1 PRO 2 HG2 -0.01 0.04 -0.01 -0.04 2.03 2.01 2wv6M1 PRO 2 HG3 -0.01 0.15 -0.08 -0.04 2.03 2.05 2wv6M1 PRO 2 HD2 -0.01 0.09 0.14 -0.04 3.68 3.85 2wv6M1 PRO 2 HD3 -0.01 0.14 0.07 -0.04 3.65 3.81 2wv6M1 GLN 3 H -0.00 -0.03 0.19 -0.55 8.47 8.09 2wv6M1 GLN 3 HA 0.00 0.29 0.91 -0.75 4.36 4.81 2wv6M1 GLN 3 HB2 -0.00 -0.08 -0.01 -0.04 2.15 2.02 2wv6M1 GLN 3 HB3 -0.00 0.01 0.14 -0.04 2.02 2.12 2wv6M1 GLN 3 HG2 -0.00 0.27 -0.20 -0.04 2.40 2.43 2wv6M1 GLN 3 HG3 -0.00 -0.05 0.02 -0.04 2.39 2.31 2wv6M1 GLN 3 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 2wv6M1 GLN 3 HE22 -0.00 0.07 -0.01 -0.04 7.69 7.70 2wv6M1 ASN 4 H 0.00 0.11 0.14 -0.55 8.53 8.23 2wv6M1 ASN 4 HA -0.00 0.23 0.45 -0.75 4.76 4.68 2wv6M1 ASN 4 HB2 -0.01 -0.07 0.16 -0.04 2.88 2.91 2wv6M1 ASN 4 HB3 -0.00 0.26 -0.03 -0.04 2.79 2.98 2wv6M1 ASN 4 HD21 -0.00 0.04 -0.04 -0.04 7.03 6.98 2wv6M1 ASN 4 HD22 -0.00 0.14 -0.08 -0.04 7.74 7.75 2wv6M1 ILE 5 H -0.01 0.23 0.08 -0.55 8.25 8.00 2wv6M1 ILE 5 HA -0.01 0.13 0.33 -0.75 4.18 3.88 2wv6M1 ILE 5 HB -0.02 0.06 -0.03 -0.04 1.89 1.86 2wv6M1 ILE 5 HG12 -0.05 0.01 -0.25 -0.04 1.49 1.16 2wv6M1 ILE 5 HG13 -0.04 0.02 -0.11 -0.04 1.21 1.04 2wv6M1 ILE 5 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.73 2wv6M1 ILE 5 HD13 -0.07 -0.02 -0.48 -0.04 0.88 0.27 2wv6M1 THR 6 H -0.01 0.10 -0.19 -0.55 8.28 7.63 2wv6M1 THR 6 HA -0.02 0.11 0.38 -0.75 4.39 4.11 2wv6M1 THR 6 HB -0.01 -0.03 0.06 -0.04 4.32 4.29 2wv6M1 THR 6 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.13 2wv6M1 GLU 7 H -0.00 0.03 -0.17 -0.55 8.60 7.91 2wv6M1 GLU 7 HA 0.00 0.12 0.36 -0.75 4.29 4.02 2wv6M1 GLU 7 HB2 0.00 -0.16 0.16 -0.04 2.09 2.05 2wv6M1 GLU 7 HB3 -0.00 0.11 0.06 -0.04 1.99 2.12 2wv6M1 GLU 7 HG2 -0.00 0.11 0.02 -0.04 2.34 2.42 2wv6M1 GLU 7 HG3 -0.00 -0.08 0.04 -0.04 2.34 2.25 2wv6M1 LEU 8 H 0.01 0.34 -0.28 -0.55 8.37 7.90 2wv6M1 LEU 8 HA 0.03 0.10 0.50 -0.75 4.35 4.23 2wv6M1 LEU 8 HB2 0.03 0.04 -0.03 -0.04 1.64 1.64 2wv6M1 LEU 8 HB3 0.04 -0.00 0.05 -0.04 1.64 1.69 2wv6M1 LEU 8 HG 0.17 0.00 -0.14 -0.04 1.64 1.63 2wv6M1 LEU 8 HD13 0.08 0.01 0.01 -0.04 0.93 0.98 2wv6M1 LEU 8 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.78 2wv6M1 CYS 9 H 0.03 0.56 -0.14 -0.55 8.50 8.40 2wv6M1 CYS 9 HA 0.12 -0.01 0.22 -0.75 4.58 4.16 2wv6M1 CYS 9 HB2 -0.04 0.09 0.07 -0.04 2.97 3.05 2wv6M1 CYS 9 HB3 -0.01 0.06 0.00 -0.04 2.97 2.98 2wv6M1 SER 10 H 0.03 0.38 -0.28 -0.55 8.46 8.03 2wv6M1 SER 10 HA 0.04 0.10 0.55 -0.75 4.49 4.43 2wv6M1 SER 10 HB2 0.01 -0.03 0.13 -0.04 3.95 4.03 2wv6M1 SER 10 HB3 0.01 -0.05 0.07 -0.04 3.93 3.92 2wv6M1 GLU 11 H -0.00 0.44 -0.46 -0.55 8.60 8.02 2wv6M1 GLU 11 HA -0.08 0.11 0.81 -0.75 4.29 4.37 2wv6M1 GLU 11 HB2 -0.37 0.08 0.07 -0.04 2.09 1.83 2wv6M1 GLU 11 HB3 -0.23 -0.08 0.16 -0.04 1.99 1.79 2wv6M1 GLU 11 HG2 -0.05 0.16 0.13 -0.04 2.34 2.54 2wv6M1 GLU 11 HG3 -0.09 -0.08 0.06 -0.04 2.34 2.19 2wv6M1 TYR 12 H 0.11 0.39 -0.26 -0.55 8.29 7.98 2wv6M1 TYR 12 HA 0.13 0.13 0.83 -0.75 4.56 4.90 2wv6M1 TYR 12 HB2 -0.17 0.07 -0.01 -0.04 3.06 2.90 2wv6M1 TYR 12 HB3 0.02 -0.04 0.03 -0.04 2.98 2.96 2wv6M1 TYR 12 HD2 0.11 0.04 0.01 -0.04 7.15 7.27 2wv6M1 TYR 12 HE2 0.05 -0.03 -0.10 -0.04 6.85 6.72 2wv6M1 HIS 13 H 0.50 0.16 0.12 -0.55 8.41 8.64 2wv6M1 HIS 13 HA 0.13 0.14 0.80 -0.75 4.63 4.94 2wv6M1 HIS 13 HB2 0.13 0.05 0.02 -0.04 3.26 3.42 2wv6M1 HIS 13 HB3 0.23 -0.01 0.14 -0.04 3.20 3.52 2wv6M1 HIS 13 HD2 0.10 -0.01 -0.05 -0.04 6.97 6.96 2wv6M1 HIS 13 HE1 0.05 -0.00 0.01 -0.04 7.75 7.77 2wv6M1 ASN 14 H -0.10 0.18 0.17 -0.55 8.53 8.24 2wv6M1 ASN 14 HA -0.09 0.06 0.35 -0.75 4.76 4.33 2wv6M1 ASN 14 HB2 -0.02 0.17 0.05 -0.04 2.88 3.05 2wv6M1 ASN 14 HB3 -0.02 -0.06 0.23 -0.04 2.79 2.90 2wv6M1 ASN 14 HD21 -0.13 0.01 -0.02 -0.04 7.03 6.85 2wv6M1 ASN 14 HD22 -0.10 0.01 -0.03 -0.04 7.74 7.58 2wv6M1 THR 15 H -0.01 0.16 -0.17 -0.55 8.28 7.71 2wv6M1 THR 15 HA -0.13 0.29 1.10 -0.75 4.39 4.89 2wv6M1 THR 15 HB -0.32 -0.08 -0.06 -0.04 4.32 3.82 2wv6M1 THR 15 HG23 -0.89 -0.00 -0.34 -0.04 1.22 -0.06 2wv6M1 GLN 16 H -0.08 0.60 0.38 -0.55 8.47 8.82 2wv6M1 GLN 16 HA -0.03 0.15 0.66 -0.75 4.36 4.38 2wv6M1 GLN 16 HB2 0.04 -0.01 -0.01 -0.04 2.15 2.12 2wv6M1 GLN 16 HB3 0.01 0.04 -0.03 -0.04 2.02 2.00 2wv6M1 GLN 16 HG2 0.01 0.00 -0.55 -0.04 2.40 1.82 2wv6M1 GLN 16 HG3 0.02 0.00 -0.09 -0.04 2.39 2.29 2wv6M1 GLN 16 HE21 0.00 -0.03 0.03 -0.04 6.97 6.93 2wv6M1 GLN 16 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 2wv6M1 ILE 17 H -0.02 0.19 0.13 -0.55 8.25 7.99 2wv6M1 ILE 17 HA -0.04 0.26 0.89 -0.75 4.18 4.53 2wv6M1 ILE 17 HB -0.03 0.00 0.12 -0.04 1.89 1.94 2wv6M1 ILE 17 HG12 -0.04 -0.02 -0.18 -0.04 1.49 1.20 2wv6M1 ILE 17 HG13 -0.03 -0.03 -0.08 -0.04 1.21 1.03 2wv6M1 ILE 17 HG23 -0.04 -0.02 -0.29 -0.04 0.93 0.54 2wv6M1 ILE 17 HD13 -0.05 0.02 -0.28 -0.04 0.88 0.53 2wv6M1 TYR 18 H 0.05 0.79 0.36 -0.55 8.29 8.93 2wv6M1 TYR 18 HA -0.03 0.11 0.78 -0.75 4.56 4.67 2wv6M1 TYR 18 HB2 -0.01 0.01 0.02 -0.04 3.06 3.04 2wv6M1 TYR 18 HB3 -0.16 -0.09 0.12 -0.04 2.98 2.82 2wv6M1 TYR 18 HD2 0.04 -0.00 -0.20 -0.04 7.15 6.95 2wv6M1 TYR 18 HE2 0.06 0.02 -0.03 -0.04 6.85 6.85 2wv6M1 GLU 19 H -0.14 0.20 0.15 -0.55 8.60 8.26 2wv6M1 GLU 19 HA -0.03 0.13 1.01 -0.75 4.29 4.65 2wv6M1 GLU 19 HB2 -0.06 -0.03 0.03 -0.04 2.09 2.00 2wv6M1 GLU 19 HB3 -0.07 0.03 0.06 -0.04 1.99 1.97 2wv6M1 GLU 19 HG2 -0.04 0.05 -0.08 -0.04 2.34 2.23 2wv6M1 GLU 19 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.29 2wv6M1 LEU 20 H -0.05 0.56 0.33 -0.55 8.37 8.67 2wv6M1 LEU 20 HA -0.06 0.15 0.86 -0.75 4.35 4.55 2wv6M1 LEU 20 HB2 -0.18 0.10 -0.03 -0.04 1.64 1.48 2wv6M1 LEU 20 HB3 -0.39 -0.05 -0.07 -0.04 1.64 1.10 2wv6M1 LEU 20 HG -0.02 -0.05 -0.70 -0.04 1.64 0.84 2wv6M1 LEU 20 HD13 -0.47 -0.02 -0.26 -0.04 0.93 0.14 2wv6M1 LEU 20 HD23 -0.65 -0.00 -0.15 -0.04 0.89 0.05 2wv6M1 ASN 21 H -0.05 0.32 0.44 -0.55 8.53 8.70 2wv6M1 ASN 21 HA -0.00 0.01 0.30 -0.75 4.76 4.31 2wv6M1 ASN 21 HB2 -0.01 0.16 0.11 -0.04 2.88 3.10 2wv6M1 ASN 21 HB3 -0.00 -0.03 0.20 -0.04 2.79 2.92 2wv6M1 ASN 21 HD21 -0.02 -0.04 -0.07 -0.04 7.03 6.86 2wv6M1 ASN 21 HD22 -0.02 0.07 -0.17 -0.04 7.74 7.59 2wv6M1 LYS 22 H 0.01 0.37 0.03 -0.55 8.42 8.28 2wv6M1 LYS 22 HA 0.08 0.14 0.75 -0.75 4.32 4.54 2wv6M1 LYS 22 HB2 0.11 -0.08 -0.09 -0.04 1.87 1.78 2wv6M1 LYS 22 HB3 0.19 0.02 0.08 -0.04 1.79 2.04 2wv6M1 LYS 22 HG2 0.04 0.18 -0.14 -0.04 1.46 1.51 2wv6M1 LYS 22 HG3 -0.01 0.23 -0.35 -0.04 1.46 1.29 2wv6M1 LYS 22 HD2 0.10 -0.03 0.03 -0.04 1.69 1.75 2wv6M1 LYS 22 HD3 0.05 0.04 -0.00 -0.04 1.68 1.73 2wv6M1 LYS 22 HE2 0.04 0.06 -0.01 -0.04 2.99 3.05 2wv6M1 LYS 22 HE3 0.15 0.00 -0.02 -0.04 2.99 3.09 2wv6M1 GLU 23 H 0.11 0.15 0.08 -0.55 8.60 8.40 2wv6M1 GLU 23 HA 0.15 0.16 0.70 -0.75 4.29 4.55 2wv6M1 GLU 23 HB2 0.01 0.08 -0.03 -0.04 2.09 2.10 2wv6M1 GLU 23 HB3 0.04 0.06 -0.10 -0.04 1.99 1.95 2wv6M1 GLU 23 HG2 0.06 -0.12 0.01 -0.04 2.34 2.24 2wv6M1 GLU 23 HG3 0.03 0.07 -0.32 -0.04 2.34 2.08 2wv6M1 ILE 24 H 0.07 0.21 0.05 -0.55 8.25 8.02 2wv6M1 ILE 24 HA -0.53 0.03 0.47 -0.75 4.18 3.40 2wv6M1 ILE 24 HB 0.16 0.02 0.05 -0.04 1.89 2.08 2wv6M1 ILE 24 HG12 -0.38 -0.02 -0.08 -0.04 1.49 0.97 2wv6M1 ILE 24 HG13 0.07 -0.02 -0.03 -0.04 1.21 1.19 2wv6M1 ILE 24 HG23 -0.06 -0.03 -0.16 -0.04 0.93 0.65 2wv6M1 ILE 24 HD13 0.12 -0.02 -0.04 -0.04 0.88 0.89 2wv6M1 LYS 25 H -0.16 0.42 0.46 -0.55 8.42 8.59 2wv6M1 LYS 25 HA 0.08 0.13 0.53 -0.75 4.32 4.31 2wv6M1 LYS 25 HB2 0.06 -0.10 0.04 -0.04 1.87 1.83 2wv6M1 LYS 25 HB3 0.01 0.02 -0.12 -0.04 1.79 1.65 2wv6M1 LYS 25 HG2 0.03 0.02 -0.23 -0.04 1.46 1.23 2wv6M1 LYS 25 HG3 0.05 0.02 0.04 -0.04 1.46 1.52 2wv6M1 LYS 25 HD2 0.05 -0.11 -0.02 -0.04 1.69 1.57 2wv6M1 LYS 25 HD3 0.03 0.04 -0.13 -0.04 1.68 1.57 2wv6M1 LYS 25 HE2 0.03 0.00 -0.00 -0.04 2.99 2.98 2wv6M1 LYS 25 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 2wv6M1 THR 26 H -0.07 0.35 0.19 -0.55 8.28 8.21 2wv6M1 THR 26 HA -0.09 0.21 0.86 -0.75 4.39 4.62 2wv6M1 THR 26 HB -0.08 -0.09 -0.05 -0.04 4.32 4.07 2wv6M1 THR 26 HG23 -0.09 0.01 -0.16 -0.04 1.22 0.93 2wv6M1 TYR 27 H -0.35 0.28 0.13 -0.55 8.29 7.81 2wv6M1 TYR 27 HA -0.22 0.21 0.93 -0.75 4.56 4.72 2wv6M1 TYR 27 HB2 -0.60 0.01 -0.06 -0.04 3.06 2.38 2wv6M1 TYR 27 HB3 -1.01 0.01 0.09 -0.04 2.98 2.04 2wv6M1 TYR 27 HD2 -0.10 -0.00 -0.16 -0.04 7.15 6.85 2wv6M1 TYR 27 HE2 0.03 -0.03 -0.12 -0.04 6.85 6.70 2wv6M1 THR 28 H -0.51 0.75 0.34 -0.55 8.28 8.31 2wv6M1 THR 28 HA -0.22 0.17 0.97 -0.75 4.39 4.55 2wv6M1 THR 28 HB -0.18 -0.04 0.06 -0.04 4.32 4.12 2wv6M1 THR 28 HG23 -0.11 0.00 -0.11 -0.04 1.22 0.96 2wv6M1 GLU 29 H -0.16 0.26 0.20 -0.55 8.60 8.35 2wv6M1 GLU 29 HA -0.18 0.36 0.90 -0.75 4.29 4.62 2wv6M1 GLU 29 HB2 -0.05 0.06 0.14 -0.04 2.09 2.20 2wv6M1 GLU 29 HB3 -0.25 -0.04 -0.11 -0.04 1.99 1.55 2wv6M1 GLU 29 HG2 0.08 -0.02 0.02 -0.04 2.34 2.37 2wv6M1 GLU 29 HG3 0.02 -0.00 -0.23 -0.04 2.34 2.08 2wv6M1 SER 30 H -0.05 0.58 0.30 -0.55 8.46 8.75 2wv6M1 SER 30 HA -0.02 0.14 0.95 -0.75 4.49 4.80 2wv6M1 SER 30 HB2 -0.05 0.05 -0.26 -0.04 3.95 3.66 2wv6M1 SER 30 HB3 -0.04 -0.04 -0.05 -0.04 3.93 3.76 2wv6M1 LEU 31 H -0.01 0.15 0.17 -0.55 8.37 8.13 2wv6M1 LEU 31 HA -0.00 0.06 0.61 -0.75 4.35 4.26 2wv6M1 LEU 31 HB2 -0.01 -0.02 0.16 -0.04 1.64 1.74 2wv6M1 LEU 31 HB3 -0.01 0.07 0.03 -0.04 1.64 1.68 2wv6M1 LEU 31 HG -0.00 -0.04 0.05 -0.04 1.64 1.61 2wv6M1 LEU 31 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 2wv6M1 LEU 31 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.81 2wv6M1 ALA 32 H 0.00 0.43 0.37 -0.55 8.40 8.66 2wv6M1 ALA 32 HA 0.00 0.11 0.46 -0.75 4.34 4.16 2wv6M1 ALA 32 HB3 0.01 0.03 0.11 -0.04 1.41 1.53 2wv6M1 GLY 33 H 0.04 0.13 0.14 -0.55 8.43 8.19 2wv6M1 GLY 33 HA2 -0.04 0.05 0.58 -0.51 4.01 4.08 2wv6M1 GLY 33 HA3 0.08 0.04 0.37 -0.51 4.01 3.98 2wv6M1 TYR 34 H -0.19 0.14 0.18 -0.55 8.29 7.87 2wv6M1 TYR 34 HA 0.00 -0.01 0.39 -0.75 4.56 4.19 2wv6M1 TYR 34 HB2 -0.00 0.26 -0.06 -0.04 3.06 3.21 2wv6M1 TYR 34 HB3 0.00 -0.03 0.10 -0.04 2.98 3.02 2wv6M1 TYR 34 HD2 -0.00 0.00 -0.11 -0.04 7.15 6.99 2wv6M1 TYR 34 HE2 -0.00 0.00 -0.00 -0.04 6.85 6.81 2wv6M1 ARG 35 H 0.07 0.33 -0.82 -0.55 8.46 7.49 2wv6M1 ARG 35 HA 0.04 0.04 0.48 -0.75 4.34 4.14 2wv6M1 ARG 35 HB2 0.04 0.01 0.16 -0.04 1.90 2.07 2wv6M1 ARG 35 HB3 0.07 0.04 -0.28 -0.04 1.80 1.59 2wv6M1 ARG 35 HG2 0.03 0.08 -0.42 -0.04 1.67 1.32 2wv6M1 ARG 35 HG3 0.03 -0.03 -0.08 -0.04 1.67 1.55 2wv6M1 ARG 35 HD2 0.06 -0.02 -0.07 -0.04 3.22 3.14 2wv6M1 ARG 35 HD3 0.07 0.06 -0.08 -0.04 3.22 3.22 2wv6M1 GLU 36 H 0.03 0.12 0.13 -0.55 8.60 8.33 2wv6M1 GLU 36 HA 0.01 0.18 1.04 -0.75 4.29 4.76 2wv6M1 GLU 36 HB2 0.02 -0.07 0.08 -0.04 2.09 2.09 2wv6M1 GLU 36 HB3 0.00 0.08 -0.03 -0.04 1.99 2.01 2wv6M1 GLU 36 HG2 0.01 0.01 -0.10 -0.04 2.34 2.22 2wv6M1 GLU 36 HG3 0.02 -0.05 -0.05 -0.04 2.34 2.21 2wv6M1 MET 37 H -0.01 0.45 0.25 -0.55 8.47 8.60 2wv6M1 MET 37 HA -0.01 0.15 0.79 -0.75 4.52 4.69 2wv6M1 MET 37 HB2 -0.01 0.02 0.05 -0.04 2.15 2.16 2wv6M1 MET 37 HB3 -0.03 -0.05 0.07 -0.04 2.03 1.97 2wv6M1 MET 37 HG2 -0.04 -0.01 -0.24 -0.04 2.63 2.29 2wv6M1 MET 37 HG3 -0.02 0.03 0.03 -0.04 2.56 2.56 2wv6M1 MET 37 HE3 -0.01 -0.00 -0.05 -0.04 2.10 1.99 2wv6M1 VAL 38 H -0.02 0.24 0.22 -0.55 8.24 8.14 2wv6M1 VAL 38 HA -0.19 0.32 1.00 -0.75 4.13 4.51 2wv6M1 VAL 38 HB 0.00 -0.07 0.15 -0.04 2.12 2.16 2wv6M1 VAL 38 HG13 -0.09 0.00 -0.13 -0.04 0.97 0.71 2wv6M1 VAL 38 HG23 0.01 0.00 -0.17 -0.04 0.95 0.75 2wv6M1 ILE 39 H -0.26 0.75 0.33 -0.55 8.25 8.52 2wv6M1 ILE 39 HA -0.04 0.30 1.09 -0.75 4.18 4.78 2wv6M1 ILE 39 HB -0.13 -0.07 0.06 -0.04 1.89 1.71 2wv6M1 ILE 39 HG12 -0.04 0.05 -0.16 -0.04 1.49 1.30 2wv6M1 ILE 39 HG13 -0.08 -0.15 -0.51 -0.04 1.21 0.43 2wv6M1 ILE 39 HG23 -0.06 0.01 -0.13 -0.04 0.93 0.71 2wv6M1 ILE 39 HD13 -0.06 -0.00 -0.14 -0.04 0.88 0.63 2wv6M1 ILE 40 H 0.02 0.70 0.38 -0.55 8.25 8.80 2wv6M1 ILE 40 HA -0.10 0.30 1.07 -0.75 4.18 4.69 2wv6M1 ILE 40 HB -0.15 0.01 0.06 -0.04 1.89 1.77 2wv6M1 ILE 40 HG12 0.13 0.03 -0.04 -0.04 1.49 1.57 2wv6M1 ILE 40 HG13 0.21 -0.05 -0.13 -0.04 1.21 1.20 2wv6M1 ILE 40 HG23 0.09 -0.01 -0.11 -0.04 0.93 0.86 2wv6M1 ILE 40 HD13 0.11 -0.01 -0.13 -0.04 0.88 0.81 2wv6M1 SER 41 H -0.17 0.58 0.36 -0.55 8.46 8.68 2wv6M1 SER 41 HA -0.02 0.34 1.02 -0.75 4.49 5.08 2wv6M1 SER 41 HB2 -0.07 -0.06 -0.03 -0.04 3.95 3.75 2wv6M1 SER 41 HB3 -0.03 0.07 -0.12 -0.04 3.93 3.81 2wv6M1 PHE 42 H 0.21 0.57 0.21 -0.55 8.34 8.78 2wv6M1 PHE 42 HA 0.08 0.12 0.94 -0.75 4.62 5.01 2wv6M1 PHE 42 HB2 0.10 -0.04 0.08 -0.04 3.15 3.24 2wv6M1 PHE 42 HB3 0.09 -0.03 0.10 -0.04 3.06 3.18 2wv6M1 PHE 42 HD2 0.16 0.18 -0.19 -0.04 7.28 7.39 2wv6M1 PHE 42 HE2 0.13 0.07 -0.27 -0.04 7.38 7.26 2wv6M1 PHE 42 HZ 0.01 -0.03 -0.16 -0.04 7.32 7.10 2wv6M1 ALA 43 H 0.22 0.25 0.18 -0.55 8.40 8.50 2wv6M1 ALA 43 HA 0.07 0.11 0.20 -0.75 4.34 3.96 2wv6M1 ALA 43 HB3 0.08 0.03 0.11 -0.04 1.41 1.59 2wv6M1 ASN 44 H 0.15 0.01 -0.30 -0.55 8.53 7.85 2wv6M1 ASN 44 HA 0.06 0.20 0.68 -0.75 4.76 4.95 2wv6M1 ASN 44 HB2 0.07 0.05 0.15 -0.04 2.88 3.11 2wv6M1 ASN 44 HB3 0.08 0.02 0.07 -0.04 2.79 2.92 2wv6M1 ASN 44 HD21 0.17 0.02 -0.01 -0.04 7.03 7.17 2wv6M1 ASN 44 HD22 0.09 0.05 0.01 -0.04 7.74 7.86 2wv6M1 GLY 45 H 0.09 0.55 -0.31 -0.55 8.43 8.22 2wv6M1 GLY 45 HA2 0.02 0.04 0.24 -0.51 4.01 3.80 2wv6M1 GLY 45 HA3 0.02 0.15 0.57 -0.51 4.01 4.24 2wv6M1 ALA 46 H 0.12 -0.05 -0.28 -0.55 8.40 7.63 2wv6M1 ALA 46 HA -0.14 0.09 0.35 -0.75 4.34 3.89 2wv6M1 ALA 46 HB3 0.02 -0.00 -0.01 -0.04 1.41 1.38 2wv6M1 THR 47 H -0.54 0.18 0.25 -0.55 8.28 7.63 2wv6M1 THR 47 HA -0.14 0.27 1.03 -0.75 4.39 4.79 2wv6M1 THR 47 HB -0.18 -0.05 0.14 -0.04 4.32 4.18 2wv6M1 THR 47 HG23 -0.09 -0.00 -0.11 -0.04 1.22 0.98 2wv6M1 PHE 48 H 0.04 0.77 0.41 -0.55 8.34 9.00 2wv6M1 PHE 48 HA -0.00 0.24 0.83 -0.75 4.62 4.93 2wv6M1 PHE 48 HB2 0.05 -0.08 -0.04 -0.04 3.15 3.04 2wv6M1 PHE 48 HB3 0.02 0.06 0.01 -0.04 3.06 3.11 2wv6M1 PHE 48 HD2 0.11 0.06 -0.20 -0.04 7.28 7.20 2wv6M1 PHE 48 HE2 -0.24 -0.02 -0.19 -0.04 7.38 6.89 2wv6M1 PHE 48 HZ -1.58 -0.01 -0.13 -0.04 7.32 5.55 2wv6M1 GLN 49 H 0.17 0.68 0.25 -0.55 8.47 9.02 2wv6M1 GLN 49 HA 0.05 0.28 1.07 -0.75 4.36 5.01 2wv6M1 GLN 49 HB2 0.02 0.00 0.06 -0.04 2.15 2.20 2wv6M1 GLN 49 HB3 0.02 -0.02 -0.17 -0.04 2.02 1.81 2wv6M1 GLN 49 HG2 0.06 0.20 -0.31 -0.04 2.40 2.30 2wv6M1 GLN 49 HG3 0.08 -0.13 -0.37 -0.04 2.39 1.93 2wv6M1 GLN 49 HE21 0.00 -0.04 -0.14 -0.04 6.97 6.75 2wv6M1 GLN 49 HE22 0.03 0.14 -0.21 -0.04 7.69 7.61 2wv6M1 VAL 50 H 0.04 0.43 0.29 -0.55 8.24 8.44 2wv6M1 VAL 50 HA 0.10 0.10 1.03 -0.75 4.13 4.61 2wv6M1 VAL 50 HB 0.05 0.01 0.22 -0.04 2.12 2.35 2wv6M1 VAL 50 HG13 0.07 -0.00 -0.04 -0.04 0.97 0.96 2wv6M1 VAL 50 HG23 0.06 0.02 -0.11 -0.04 0.95 0.88 2wv6M1 GLU 51 H 0.11 0.38 0.18 -0.55 8.60 8.72 2wv6M1 GLU 51 HA 0.02 0.06 0.36 -0.75 4.29 3.99 2wv6M1 GLU 51 HB2 0.01 0.15 -0.11 -0.04 2.09 2.11 2wv6M1 GLU 51 HB3 0.02 0.00 -0.20 -0.04 1.99 1.78 2wv6M1 GLU 51 HG2 -0.04 -0.15 -0.07 -0.04 2.34 2.03 2wv6M1 GLU 51 HG3 -0.01 0.03 0.02 -0.04 2.34 2.33 2wv6M1 VAL 52 H -0.03 0.14 0.10 -0.55 8.24 7.90 2wv6M1 VAL 52 HA -0.22 0.27 0.87 -0.75 4.13 4.30 2wv6M1 VAL 52 HB -0.03 -0.02 0.38 -0.04 2.12 2.41 2wv6M1 VAL 52 HG13 -0.07 0.01 0.06 -0.04 0.97 0.94 2wv6M1 VAL 52 HG23 -0.14 0.02 0.07 -0.04 0.95 0.86 2wv6M1 PRO 64 HA 0.04 0.08 0.25 -0.51 4.44 4.30 2wv6M1 PRO 64 HB2 0.03 -0.28 0.07 -0.04 2.28 2.06 2wv6M1 PRO 64 HB3 0.04 0.06 0.07 -0.04 2.02 2.14 2wv6M1 PRO 64 HG2 0.03 -0.01 0.08 -0.04 2.03 2.08 2wv6M1 PRO 64 HG3 0.04 0.10 0.08 -0.04 2.03 2.20 2wv6M1 PRO 64 HD2 0.03 -0.05 0.11 -0.04 3.68 3.72 2wv6M1 PRO 64 HD3 0.02 0.07 0.07 -0.04 3.65 3.77 2wv6M1 LEU 65 H 0.04 0.19 0.14 -0.55 8.37 8.19 2wv6M1 LEU 65 HA 0.05 0.02 0.33 -0.75 4.35 4.00 2wv6M1 LEU 65 HB2 0.05 0.31 0.10 -0.04 1.64 2.06 2wv6M1 LEU 65 HB3 0.06 -0.07 0.18 -0.04 1.64 1.77 2wv6M1 LEU 65 HG 0.04 0.01 -0.24 -0.04 1.64 1.41 2wv6M1 LEU 65 HD13 0.08 0.03 -0.27 -0.04 0.93 0.72 2wv6M1 LEU 65 HD23 0.07 0.00 0.08 -0.04 0.89 1.00 2wv6M1 GLU 66 H 0.04 0.10 -0.07 -0.55 8.60 8.13 2wv6M1 GLU 66 HA 0.04 0.00 0.10 -0.75 4.29 3.68 2wv6M1 GLU 66 HB2 0.03 0.00 0.03 -0.04 2.09 2.10 2wv6M1 GLU 66 HB3 0.03 0.00 0.03 -0.04 1.99 2.01 2wv6M1 GLU 66 HG2 0.03 -0.02 0.05 -0.04 2.34 2.35 2wv6M1 GLU 66 HG3 0.02 0.01 -0.14 -0.04 2.34 2.19 2wv6M1 ARG 67 H 0.03 0.10 -0.13 -0.55 8.46 7.91 2wv6M1 ARG 67 HA 0.02 0.13 0.39 -0.75 4.34 4.13 2wv6M1 ARG 67 HB2 0.02 0.03 0.08 -0.04 1.90 2.00 2wv6M1 ARG 67 HB3 0.03 -0.00 0.06 -0.04 1.80 1.85 2wv6M1 ARG 67 HG2 0.02 -0.00 -0.19 -0.04 1.67 1.46 2wv6M1 ARG 67 HG3 0.02 0.03 0.03 -0.04 1.67 1.70 2wv6M1 ARG 67 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 2wv6M1 ARG 67 HD3 0.03 0.02 -0.05 -0.04 3.22 3.17 2wv6M1 MET 68 H 0.04 0.11 -0.18 -0.55 8.47 7.89 2wv6M1 MET 68 HA 0.04 0.06 0.42 -0.75 4.52 4.28 2wv6M1 MET 68 HB2 0.04 0.00 0.05 -0.04 2.15 2.20 2wv6M1 MET 68 HB3 0.05 0.12 0.07 -0.04 2.03 2.23 2wv6M1 MET 68 HG2 0.05 0.11 -0.09 -0.04 2.63 2.66 2wv6M1 MET 68 HG3 0.05 -0.00 -0.22 -0.04 2.56 2.35 2wv6M1 MET 68 HE3 -0.00 -0.00 -0.19 -0.04 2.10 1.86 2wv6M1 LYS 69 H 0.05 0.40 -0.17 -0.55 8.42 8.14 2wv6M1 LYS 69 HA 0.10 0.02 0.41 -0.75 4.32 4.09 2wv6M1 LYS 69 HB2 0.06 0.02 0.12 -0.04 1.87 2.02 2wv6M1 LYS 69 HB3 0.09 -0.01 0.02 -0.04 1.79 1.84 2wv6M1 LYS 69 HG2 0.06 -0.04 0.04 -0.04 1.46 1.48 2wv6M1 LYS 69 HG3 0.06 0.06 0.06 -0.04 1.46 1.59 2wv6M1 LYS 69 HD2 0.04 -0.07 -0.13 -0.04 1.69 1.49 2wv6M1 LYS 69 HD3 0.04 -0.05 -0.02 -0.04 1.68 1.61 2wv6M1 LYS 69 HE2 0.03 -0.06 0.08 -0.04 2.99 3.00 2wv6M1 LYS 69 HE3 0.04 -0.04 0.03 -0.04 2.99 2.98 2wv6M1 ASP 70 H 0.04 0.48 -0.19 -0.55 8.40 8.18 2wv6M1 ASP 70 HA 0.02 0.02 0.26 -0.75 4.63 4.18 2wv6M1 ASP 70 HB2 0.02 0.11 0.18 -0.04 2.71 2.97 2wv6M1 ASP 70 HB3 -0.00 -0.03 -0.03 -0.04 2.70 2.60 2wv6M1 THR 71 H 0.03 0.56 -0.08 -0.55 8.28 8.25 2wv6M1 THR 71 HA 0.02 0.02 0.46 -0.75 4.39 4.13 2wv6M1 THR 71 HB 0.04 0.10 0.13 -0.04 4.32 4.55 2wv6M1 THR 71 HG23 0.03 -0.02 -0.13 -0.04 1.22 1.06 2wv6M1 LEU 72 H 0.08 0.58 -0.13 -0.55 8.37 8.35 2wv6M1 LEU 72 HA 0.10 0.02 0.36 -0.75 4.35 4.07 2wv6M1 LEU 72 HB2 0.17 0.09 0.06 -0.04 1.64 1.91 2wv6M1 LEU 72 HB3 0.17 -0.03 -0.06 -0.04 1.64 1.68 2wv6M1 LEU 72 HG 0.07 0.19 -0.01 -0.04 1.64 1.85 2wv6M1 LEU 72 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.80 2wv6M1 LEU 72 HD23 0.07 -0.02 -0.11 -0.04 0.89 0.79 2wv6M1 ARG 73 H 0.10 0.51 -0.17 -0.55 8.46 8.34 2wv6M1 ARG 73 HA -0.24 0.02 0.38 -0.75 4.34 3.75 2wv6M1 ARG 73 HB2 0.01 0.03 0.08 -0.04 1.90 1.97 2wv6M1 ARG 73 HB3 -0.05 0.10 0.12 -0.04 1.80 1.94 2wv6M1 ARG 73 HG2 -0.28 -0.01 -0.18 -0.04 1.67 1.15 2wv6M1 ARG 73 HG3 -0.43 -0.02 0.00 -0.04 1.67 1.18 2wv6M1 ARG 73 HD2 -0.21 -0.01 -0.05 -0.04 3.22 2.91 2wv6M1 ARG 73 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.12 2wv6M1 ALA 74 H 0.00 0.53 -0.15 -0.55 8.40 8.24 2wv6M1 ALA 74 HA -0.02 0.01 0.41 -0.75 4.34 3.99 2wv6M1 ALA 74 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 2wv6M1 ALA 75 H 0.06 0.57 -0.17 -0.55 8.40 8.32 2wv6M1 ALA 75 HA 0.04 -0.05 0.40 -0.75 4.34 3.97 2wv6M1 ALA 75 HB3 0.08 0.05 0.06 -0.04 1.41 1.56 2wv6M1 TYR 76 H 0.17 0.55 -0.20 -0.55 8.29 8.26 2wv6M1 TYR 76 HA -0.01 0.00 0.36 -0.75 4.56 4.16 2wv6M1 TYR 76 HB2 0.03 -0.04 0.05 -0.04 3.06 3.05 2wv6M1 TYR 76 HB3 -0.09 0.09 0.17 -0.04 2.98 3.11 2wv6M1 TYR 76 HD2 -0.24 -0.02 -0.21 -0.04 7.15 6.63 2wv6M1 TYR 76 HE2 -0.23 0.07 -0.22 -0.04 6.85 6.43 2wv6M1 PHE 77 H 0.32 0.55 -0.05 -0.55 8.34 8.60 2wv6M1 PHE 77 HA -0.19 0.02 0.33 -0.75 4.62 4.03 2wv6M1 PHE 77 HB2 -0.05 0.06 0.16 -0.04 3.15 3.27 2wv6M1 PHE 77 HB3 -0.06 -0.04 -0.03 -0.04 3.06 2.90 2wv6M1 PHE 77 HD2 -0.04 0.13 0.04 -0.04 7.28 7.37 2wv6M1 PHE 77 HE2 -0.11 -0.03 -0.01 -0.04 7.38 7.18 2wv6M1 PHE 77 HZ -0.02 -0.03 -0.02 -0.04 7.32 7.22 2wv6M1 THR 78 H 0.03 0.48 -0.24 -0.55 8.28 8.01 2wv6M1 THR 78 HA -0.01 0.11 0.60 -0.75 4.39 4.34 2wv6M1 THR 78 HB -0.00 -0.07 0.08 -0.04 4.32 4.29 2wv6M1 THR 78 HG23 0.02 0.00 -0.01 -0.04 1.22 1.20 2wv6M1 GLY 79 H -0.13 0.44 -0.22 -0.55 8.43 7.98 2wv6M1 GLY 79 HA2 -0.11 0.02 0.32 -0.51 4.01 3.74 2wv6M1 GLY 79 HA3 -0.08 0.01 0.48 -0.51 4.01 3.91 2wv6M1 ILE 80 H -0.01 0.16 -0.15 -0.55 8.25 7.70 2wv6M1 ILE 80 HA 0.01 0.12 0.64 -0.75 4.18 4.19 2wv6M1 ILE 80 HB 0.02 -0.03 0.00 -0.04 1.89 1.84 2wv6M1 ILE 80 HG12 0.02 0.02 -0.03 -0.04 1.49 1.46 2wv6M1 ILE 80 HG13 0.03 -0.04 -0.01 -0.04 1.21 1.15 2wv6M1 ILE 80 HG23 0.00 0.01 -0.09 -0.04 0.93 0.82 2wv6M1 ILE 80 HD13 0.02 0.01 -0.14 -0.04 0.88 0.74 2wv6M1 LYS 81 H 0.02 0.09 0.06 -0.55 8.42 8.04 2wv6M1 LYS 81 HA 0.08 0.09 0.16 -0.75 4.32 3.90 2wv6M1 LYS 81 HB2 0.02 0.02 0.03 -0.04 1.87 1.91 2wv6M1 LYS 81 HB3 0.03 -0.01 -0.28 -0.04 1.79 1.49 2wv6M1 LYS 81 HG2 0.05 -0.08 -0.26 -0.04 1.46 1.13 2wv6M1 LYS 81 HG3 0.03 0.02 -0.03 -0.04 1.46 1.44 2wv6M1 LYS 81 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 2wv6M1 LYS 81 HD3 0.03 0.16 -0.28 -0.04 1.68 1.55 2wv6M1 LYS 81 HE2 0.03 0.04 0.02 -0.04 2.99 3.03 2wv6M1 LYS 81 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2wv6M1 VAL 82 H 0.13 0.62 0.18 -0.55 8.24 8.63 2wv6M1 VAL 82 HA 0.05 0.08 0.80 -0.75 4.13 4.31 2wv6M1 VAL 82 HB 0.20 0.06 0.11 -0.04 2.12 2.44 2wv6M1 VAL 82 HG13 0.02 -0.03 -0.24 -0.04 0.97 0.68 2wv6M1 VAL 82 HG23 0.19 0.02 -0.06 -0.04 0.95 1.06 2wv6M1 SER 83 H -0.00 0.49 0.40 -0.55 8.46 8.80 2wv6M1 SER 83 HA -0.02 0.00 0.58 -0.75 4.49 4.30 2wv6M1 SER 83 HB2 -0.01 0.08 0.09 -0.04 3.95 4.07 2wv6M1 SER 83 HB3 -0.01 0.09 0.01 -0.04 3.93 3.97 2wv6M1 LYS 84 H -0.04 0.38 0.31 -0.55 8.42 8.52 2wv6M1 LYS 84 HA -0.06 0.31 0.96 -0.75 4.32 4.77 2wv6M1 LYS 84 HB2 -0.04 -0.13 -0.05 -0.04 1.87 1.61 2wv6M1 LYS 84 HB3 -0.05 0.06 -0.10 -0.04 1.79 1.66 2wv6M1 LYS 84 HG2 -0.04 0.08 -0.09 -0.04 1.46 1.37 2wv6M1 LYS 84 HG3 -0.03 -0.10 -0.53 -0.04 1.46 0.75 2wv6M1 LYS 84 HD2 -0.03 -0.09 -0.12 -0.04 1.69 1.41 2wv6M1 LYS 84 HD3 -0.03 0.01 -0.15 -0.04 1.68 1.47 2wv6M1 LYS 84 HE2 -0.03 0.05 -0.09 -0.04 2.99 2.89 2wv6M1 LYS 84 HE3 -0.02 0.00 -0.10 -0.04 2.99 2.83 2wv6M1 LEU 85 H -0.10 0.67 0.31 -0.55 8.37 8.70 2wv6M1 LEU 85 HA -0.15 0.19 0.93 -0.75 4.35 4.57 2wv6M1 LEU 85 HB2 -0.44 -0.02 0.07 -0.04 1.64 1.22 2wv6M1 LEU 85 HB3 -0.36 0.06 -0.07 -0.04 1.64 1.23 2wv6M1 LEU 85 HG -0.25 -0.06 -0.30 -0.04 1.64 0.99 2wv6M1 LEU 85 HD13 -0.87 0.01 -0.15 -0.04 0.93 -0.13 2wv6M1 LEU 85 HD23 -0.12 0.01 0.03 -0.04 0.89 0.76 2wv6M1 CYS 86 H -0.17 0.57 0.20 -0.55 8.50 8.55 2wv6M1 CYS 86 HA -0.15 0.29 0.91 -0.75 4.58 4.88 2wv6M1 CYS 86 HB2 -0.14 -0.02 -0.04 -0.04 2.97 2.73 2wv6M1 CYS 86 HB3 -0.24 -0.10 0.13 -0.04 2.97 2.72 2wv6M1 VAL 87 H -0.15 0.68 0.35 -0.55 8.24 8.57 2wv6M1 VAL 87 HA -0.22 0.17 1.17 -0.75 4.13 4.50 2wv6M1 VAL 87 HB 0.13 0.13 -0.17 -0.04 2.12 2.16 2wv6M1 VAL 87 HG13 -0.21 -0.02 -0.40 -0.04 0.97 0.30 2wv6M1 VAL 87 HG23 0.15 0.00 -0.18 -0.04 0.95 0.88 2wv6M1 TRP 88 H 0.17 0.54 0.30 -0.55 7.97 8.43 2wv6M1 TRP 88 HA 0.00 0.35 0.99 -0.75 4.62 5.21 2wv6M1 TRP 88 HB2 0.01 -0.04 0.34 -0.04 3.23 3.50 2wv6M1 TRP 88 HB3 0.01 -0.07 0.22 -0.04 3.23 3.35 2wv6M1 TRP 88 HD1 0.00 0.19 0.07 -0.04 7.22 7.44 2wv6M1 TRP 88 HE1 0.12 -0.01 0.04 -0.04 10.20 10.31 2wv6M1 TRP 88 HE3 -0.03 -0.01 -0.14 -0.04 7.59 7.37 2wv6M1 TRP 88 HZ2 0.19 -0.02 0.02 -0.04 7.44 7.59 2wv6M1 TRP 88 HZ3 -0.05 0.14 -0.18 -0.04 7.13 7.00 2wv6M1 TRP 88 HH2 -0.02 -0.02 0.03 -0.04 7.19 7.14 2wv6M1 ASN 89 H 0.12 0.34 0.13 -0.55 8.53 8.58 2wv6M1 ASN 89 HA 0.14 0.18 0.68 -0.75 4.76 5.01 2wv6M1 ASN 89 HB2 0.12 0.03 0.16 -0.04 2.88 3.15 2wv6M1 ASN 89 HB3 0.15 -0.03 -0.04 -0.04 2.79 2.82 2wv6M1 ASN 89 HD21 0.04 0.00 -0.17 -0.04 7.03 6.86 2wv6M1 ASN 89 HD22 0.08 -0.02 0.02 -0.04 7.74 7.78 2wv6M1 ASN 90 H 0.15 -0.01 -0.42 -0.55 8.53 7.71 2wv6M1 ASN 90 HA 0.05 0.17 0.73 -0.75 4.76 4.96 2wv6M1 ASN 90 HB2 0.08 -0.02 0.05 -0.04 2.88 2.96 2wv6M1 ASN 90 HB3 0.04 0.01 0.00 -0.04 2.79 2.80 2wv6M1 ASN 90 HD21 0.01 -0.02 0.00 -0.04 7.03 6.99 2wv6M1 ASN 90 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 2wv6M1 LYS 91 H 0.13 0.02 -0.11 -0.55 8.42 7.91 2wv6M1 LYS 91 HA 0.03 0.07 0.50 -0.75 4.32 4.16 2wv6M1 LYS 91 HB2 0.13 -0.11 0.16 -0.04 1.87 2.01 2wv6M1 LYS 91 HB3 0.05 0.12 -0.00 -0.04 1.79 1.92 2wv6M1 LYS 91 HG2 0.07 -0.10 0.08 -0.04 1.46 1.47 2wv6M1 LYS 91 HG3 0.03 0.01 0.08 -0.04 1.46 1.55 2wv6M1 LYS 91 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.62 2wv6M1 LYS 91 HD3 -0.03 -0.00 -0.04 -0.04 1.68 1.57 2wv6M1 LYS 91 HE2 -0.22 -0.04 -0.00 -0.04 2.99 2.69 2wv6M1 LYS 91 HE3 -0.24 0.14 -0.01 -0.04 2.99 2.84 2wv6M1 THR 92 H 0.01 0.17 0.02 -0.55 8.28 7.93 2wv6M1 THR 92 HA -0.00 -0.12 0.14 -0.75 4.39 3.65 2wv6M1 THR 92 HB 0.00 0.14 -0.20 -0.04 4.32 4.23 2wv6M1 THR 92 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.13 2wv6M1 PRO 93 HA -0.07 0.08 0.34 -0.51 4.44 4.29 2wv6M1 PRO 93 HB2 -0.07 0.08 -0.35 -0.04 2.28 1.90 2wv6M1 PRO 93 HB3 -0.11 0.01 -0.10 -0.04 2.02 1.78 2wv6M1 PRO 93 HG2 -0.01 -0.02 -0.19 -0.04 2.03 1.78 2wv6M1 PRO 93 HG3 -0.04 0.02 -0.13 -0.04 2.03 1.83 2wv6M1 PRO 93 HD2 -0.02 0.13 0.38 -0.04 3.68 4.13 2wv6M1 PRO 93 HD3 -0.04 0.07 0.10 -0.04 3.65 3.74 2wv6M1 ASN 94 H -0.07 0.16 0.15 -0.55 8.53 8.22 2wv6M1 ASN 94 HA 0.12 0.12 0.29 -0.75 4.76 4.54 2wv6M1 ASN 94 HB2 0.29 -0.06 0.08 -0.04 2.88 3.15 2wv6M1 ASN 94 HB3 0.24 0.00 -0.08 -0.04 2.79 2.91 2wv6M1 ASN 94 HD21 0.06 0.05 -0.01 -0.04 7.03 7.09 2wv6M1 ASN 94 HD22 0.06 0.45 -0.00 -0.04 7.74 8.21 2wv6M1 SER 95 H 0.25 0.20 0.31 -0.55 8.46 8.66 2wv6M1 SER 95 HA 0.19 0.28 0.85 -0.75 4.49 5.05 2wv6M1 SER 95 HB2 0.46 -0.10 0.18 -0.04 3.95 4.45 2wv6M1 SER 95 HB3 0.28 0.14 0.12 -0.04 3.93 4.43 2wv6M1 ILE 96 H 0.16 0.48 0.40 -0.55 8.25 8.75 2wv6M1 ILE 96 HA -0.05 0.10 0.69 -0.75 4.18 4.16 2wv6M1 ILE 96 HB 0.05 -0.03 0.14 -0.04 1.89 2.01 2wv6M1 ILE 96 HG12 -0.15 -0.01 -0.11 -0.04 1.49 1.18 2wv6M1 ILE 96 HG13 0.10 0.07 -0.06 -0.04 1.21 1.27 2wv6M1 ILE 96 HG23 -0.07 0.00 -0.23 -0.04 0.93 0.59 2wv6M1 ILE 96 HD13 0.04 -0.02 -0.18 -0.04 0.88 0.69 2wv6M1 ALA 97 H -0.43 0.60 0.48 -0.55 8.40 8.50 2wv6M1 ALA 97 HA -0.28 0.14 0.89 -0.75 4.34 4.33 2wv6M1 ALA 97 HB3 -1.72 -0.01 -0.00 -0.04 1.41 -0.36 2wv6M1 ALA 98 H -0.28 0.44 0.33 -0.55 8.40 8.34 2wv6M1 ALA 98 HA -0.09 0.12 0.52 -0.75 4.34 4.14 2wv6M1 ALA 98 HB3 -0.11 0.03 -0.07 -0.04 1.41 1.22 2wv6M1 ILE 99 H -0.04 0.30 0.18 -0.55 8.25 8.13 2wv6M1 ILE 99 HA -0.07 0.23 0.96 -0.75 4.18 4.54 2wv6M1 ILE 99 HB -0.03 0.02 -0.13 -0.04 1.89 1.70 2wv6M1 ILE 99 HG12 -0.00 -0.06 -0.31 -0.04 1.49 1.08 2wv6M1 ILE 99 HG13 -0.02 0.11 0.07 -0.04 1.21 1.33 2wv6M1 ILE 99 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.82 2wv6M1 ILE 99 HD13 0.03 0.00 -0.12 -0.04 0.88 0.75 2wv6M1 GLU 100 H -0.04 0.70 0.33 -0.55 8.60 9.04 2wv6M1 GLU 100 HA -0.01 0.22 0.95 -0.75 4.29 4.69 2wv6M1 GLU 100 HB2 -0.02 -0.05 0.01 -0.04 2.09 1.99 2wv6M1 GLU 100 HB3 -0.03 -0.11 0.16 -0.04 1.99 1.97 2wv6M1 GLU 100 HG2 -0.01 0.03 -0.53 -0.04 2.34 1.79 2wv6M1 GLU 100 HG3 -0.01 0.07 -0.01 -0.04 2.34 2.35 2wv6M1 LEU 101 H -0.00 0.27 0.13 -0.55 8.37 8.23 2wv6M1 LEU 101 HA 0.01 0.09 1.01 -0.75 4.35 4.70 2wv6M1 LEU 101 HB2 0.01 -0.00 0.11 -0.04 1.64 1.72 2wv6M1 LEU 101 HB3 0.01 0.10 -0.01 -0.04 1.64 1.71 2wv6M1 LEU 101 HG 0.01 -0.08 -0.17 -0.04 1.64 1.36 2wv6M1 LEU 101 HD13 0.02 0.01 -0.07 -0.04 0.93 0.85 2wv6M1 LEU 101 HD23 0.03 0.04 -0.14 -0.04 0.89 0.78 2wv6M1 SER 102 H 0.01 0.40 0.16 -0.55 8.46 8.48 2wv6M1 SER 102 HA 0.00 0.16 0.62 -0.75 4.49 4.52 2wv6M1 SER 102 HB2 -0.00 -0.07 -0.38 -0.04 3.95 3.45 2wv6M1 SER 102 HB3 -0.00 -0.04 -0.04 -0.04 3.93 3.80 2wv6M1 ASN 103 H 0.00 0.52 0.03 -0.55 8.53 8.54 2wv6M1 ASN 103 HA 0.00 0.13 -0.09 -0.75 4.76 4.05 2wv6M1 ASN 103 HB2 0.01 0.11 0.24 -0.04 2.88 3.19 2wv6M1 ASN 103 HB3 0.01 0.02 0.08 -0.04 2.79 2.85 2wv6M1 ASN 103 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 2wv6M1 ASN 103 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73