============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 5 0.900 3.885 18.187 63.905 -99.200 -91.000 TRP 13 1.040 8.944 25.354 57.364 -99.200 -91.000 TRP6 13 1.020 9.857 23.786 55.853 -99.200 -91.000 PHE 26 1.000 -1.614 20.630 53.911 -99.200 -91.000 TYR 45 0.840 -1.146 11.291 56.174 -99.200 -91.000 TYR 59 0.840 -5.226 12.871 49.686 -99.200 -91.000 HIS 60 0.900 -9.423 8.504 54.957 -99.200 -91.000 HIS 65 0.900 -1.624 11.242 61.872 -99.200 -91.000 HIS 68 0.900 7.418 12.840 55.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bweT1 SER 2 HA -0.03 -0.16 0.34 -0.75 4.49 3.89 2bweT1 SER 2 HB2 -0.02 -0.07 0.02 -0.04 3.95 3.84 2bweT1 SER 2 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.88 2bweT1 LEU 3 H -0.06 0.63 0.36 -0.55 8.37 8.75 2bweT1 LEU 3 HA -0.05 0.09 0.74 -0.75 4.35 4.38 2bweT1 LEU 3 HB2 -0.13 0.07 -0.01 -0.04 1.64 1.53 2bweT1 LEU 3 HB3 -0.12 -0.02 -0.11 -0.04 1.64 1.35 2bweT1 LEU 3 HG -0.08 -0.08 -0.07 -0.04 1.64 1.37 2bweT1 LEU 3 HD13 -0.15 0.01 -0.16 -0.04 0.93 0.58 2bweT1 LEU 3 HD23 -0.07 0.01 -0.10 -0.04 0.89 0.69 2bweT1 ASN 4 H -0.03 0.12 0.17 -0.55 8.53 8.24 2bweT1 ASN 4 HA -0.02 0.28 0.93 -0.75 4.76 5.20 2bweT1 ASN 4 HB2 -0.01 0.04 -0.13 -0.04 2.88 2.73 2bweT1 ASN 4 HB3 -0.00 -0.07 0.16 -0.04 2.79 2.84 2bweT1 ASN 4 HD21 -0.01 -0.02 -0.10 -0.04 7.03 6.86 2bweT1 ASN 4 HD22 -0.01 0.01 -0.09 -0.04 7.74 7.61 2bweT1 ILE 5 H 0.01 0.59 0.28 -0.55 8.25 8.58 2bweT1 ILE 5 HA 0.10 0.13 0.79 -0.75 4.18 4.45 2bweT1 ILE 5 HB 0.11 -0.02 -0.02 -0.04 1.89 1.93 2bweT1 ILE 5 HG12 -0.10 0.10 -0.24 -0.04 1.49 1.21 2bweT1 ILE 5 HG13 -0.09 -0.22 -0.37 -0.04 1.21 0.49 2bweT1 ILE 5 HG23 0.15 0.09 -0.05 -0.04 0.93 1.08 2bweT1 ILE 5 HD13 -0.49 0.00 -0.19 -0.04 0.88 0.16 2bweT1 HIS 6 H 0.32 0.52 0.20 -0.55 8.41 8.91 2bweT1 HIS 6 HA 0.10 0.14 0.91 -0.75 4.63 5.03 2bweT1 HIS 6 HB2 0.07 -0.04 -0.08 -0.04 3.26 3.17 2bweT1 HIS 6 HB3 0.03 0.03 -0.02 -0.04 3.20 3.19 2bweT1 HIS 6 HD2 0.00 -0.01 -0.04 -0.04 6.97 6.88 2bweT1 HIS 6 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.72 2bweT1 ILE 7 H 0.20 0.39 0.36 -0.55 8.25 8.65 2bweT1 ILE 7 HA 0.16 0.35 0.95 -0.75 4.18 4.88 2bweT1 ILE 7 HB 0.45 -0.05 0.07 -0.04 1.89 2.33 2bweT1 ILE 7 HG12 0.20 0.09 -0.24 -0.04 1.49 1.49 2bweT1 ILE 7 HG13 0.09 -0.03 -0.18 -0.04 1.21 1.05 2bweT1 ILE 7 HG23 0.17 -0.01 -0.16 -0.04 0.93 0.88 2bweT1 ILE 7 HD13 0.18 0.03 -0.20 -0.04 0.88 0.85 2bweT1 LYS 8 H 0.02 0.33 0.27 -0.55 8.42 8.48 2bweT1 LYS 8 HA -0.00 0.38 1.01 -0.75 4.32 4.95 2bweT1 LYS 8 HB2 -0.55 -0.11 0.01 -0.04 1.87 1.18 2bweT1 LYS 8 HB3 -0.14 0.08 -0.01 -0.04 1.79 1.68 2bweT1 LYS 8 HG2 -0.10 0.18 0.05 -0.04 1.46 1.55 2bweT1 LYS 8 HG3 -0.09 -0.11 -0.47 -0.04 1.46 0.74 2bweT1 LYS 8 HD2 -0.32 -0.07 -0.12 -0.04 1.69 1.14 2bweT1 LYS 8 HD3 -0.12 0.03 -0.07 -0.04 1.68 1.49 2bweT1 LYS 8 HE2 -0.07 0.04 -0.06 -0.04 2.99 2.85 2bweT1 LYS 8 HE3 -0.08 -0.03 -0.10 -0.04 2.99 2.74 2bweT1 SER 9 H 0.01 0.41 0.20 -0.55 8.46 8.53 2bweT1 SER 9 HA 0.13 0.20 0.61 -0.75 4.49 4.67 2bweT1 SER 9 HB2 0.40 -0.04 0.00 -0.04 3.95 4.28 2bweT1 SER 9 HB3 0.18 -0.09 0.14 -0.04 3.93 4.13 2bweT1 GLY 10 H 0.07 0.14 0.16 -0.55 8.43 8.25 2bweT1 GLY 10 HA2 0.03 0.05 0.39 -0.51 4.01 3.97 2bweT1 GLY 10 HA3 0.03 -0.04 0.36 -0.51 4.01 3.85 2bweT1 GLN 11 H -0.03 0.05 0.11 -0.55 8.47 8.06 2bweT1 GLN 11 HA -0.05 0.24 0.84 -0.75 4.36 4.64 2bweT1 ASP 12 H -0.14 0.53 -0.04 -0.55 8.40 8.21 2bweT1 ASP 12 HA -0.38 0.16 0.89 -0.75 4.63 4.55 2bweT1 ASP 12 HB2 -0.38 -0.12 -0.01 -0.04 2.71 2.17 2bweT1 ASP 12 HB3 -1.69 0.12 -0.05 -0.04 2.70 1.04 2bweT1 LYS 13 H -0.67 0.21 0.27 -0.55 8.42 7.68 2bweT1 LYS 13 HA -0.25 0.49 0.90 -0.75 4.32 4.70 2bweT1 LYS 13 HB2 -0.18 -0.06 0.06 -0.04 1.87 1.65 2bweT1 LYS 13 HB3 -0.06 -0.04 0.05 -0.04 1.79 1.70 2bweT1 LYS 13 HG2 0.03 -0.06 0.00 -0.04 1.46 1.39 2bweT1 LYS 13 HG3 -0.08 0.19 0.14 -0.04 1.46 1.66 2bweT1 LYS 13 HD2 -0.08 0.00 -0.13 -0.04 1.69 1.44 2bweT1 LYS 13 HD3 -0.14 -0.04 -0.36 -0.04 1.68 1.09 2bweT1 LYS 13 HE2 -0.07 -0.02 -0.04 -0.04 2.99 2.82 2bweT1 LYS 13 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2bweT1 TRP 14 H 0.16 0.39 0.33 -0.55 7.97 8.29 2bweT1 TRP 14 HA -0.00 0.07 0.50 -0.75 4.62 4.43 2bweT1 TRP 14 HB2 -0.01 -0.09 -0.03 -0.04 3.23 3.06 2bweT1 TRP 14 HB3 -0.01 0.17 0.07 -0.04 3.23 3.41 2bweT1 TRP 14 HD1 -0.01 0.04 0.19 -0.04 7.22 7.40 2bweT1 TRP 14 HE1 -0.01 -0.04 0.08 -0.04 10.20 10.19 2bweT1 TRP 14 HE3 -0.01 -0.02 -0.36 -0.04 7.59 7.15 2bweT1 TRP 14 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.38 2bweT1 TRP 14 HZ3 -0.02 -0.04 -0.31 -0.04 7.13 6.72 2bweT1 TRP 14 HH2 -0.01 -0.06 -0.09 -0.04 7.19 6.99 2bweT1 GLU 15 H 0.13 0.15 0.18 -0.55 8.60 8.50 2bweT1 GLU 15 HA -0.02 0.24 0.92 -0.75 4.29 4.68 2bweT1 GLU 15 HB2 -0.03 -0.06 0.10 -0.04 2.09 2.06 2bweT1 GLU 15 HB3 0.00 -0.01 -0.02 -0.04 1.99 1.92 2bweT1 GLU 15 HG2 -0.08 -0.04 -0.09 -0.04 2.34 2.09 2bweT1 GLU 15 HG3 -0.13 0.10 -0.04 -0.04 2.34 2.22 2bweT1 VAL 16 H 0.06 0.54 0.28 -0.55 8.24 8.57 2bweT1 VAL 16 HA 0.05 0.13 0.42 -0.75 4.13 3.98 2bweT1 VAL 16 HB 0.07 0.10 0.02 -0.04 2.12 2.26 2bweT1 VAL 16 HG13 0.11 0.03 -0.38 -0.04 0.97 0.68 2bweT1 VAL 16 HG23 0.24 0.02 -0.30 -0.04 0.95 0.87 2bweT1 ASN 17 H 0.03 0.16 0.10 -0.55 8.53 8.28 2bweT1 ASN 17 HA -0.00 0.26 1.03 -0.75 4.76 5.30 2bweT1 ASN 17 HB2 0.01 -0.03 0.11 -0.04 2.88 2.93 2bweT1 ASN 17 HB3 0.00 -0.04 -0.09 -0.04 2.79 2.62 2bweT1 ASN 17 HD21 -0.00 0.01 -0.06 -0.04 7.03 6.93 2bweT1 ASN 17 HD22 0.00 -0.03 -0.04 -0.04 7.74 7.63 2bweT1 VAL 18 H -0.05 0.82 0.27 -0.55 8.24 8.73 2bweT1 VAL 18 HA -0.02 0.08 0.67 -0.75 4.13 4.11 2bweT1 VAL 18 HB -0.22 -0.03 -0.18 -0.04 2.12 1.65 2bweT1 VAL 18 HG13 -0.09 0.02 -0.03 -0.04 0.97 0.82 2bweT1 VAL 18 HG23 -0.23 0.06 -0.43 -0.04 0.95 0.31 2bweT1 ALA 19 H -0.03 0.11 0.11 -0.55 8.40 8.05 2bweT1 ALA 19 HA -0.04 0.19 0.76 -0.75 4.34 4.50 2bweT1 ALA 19 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2bweT1 PRO 20 HA -0.09 0.10 0.26 -0.51 4.44 4.20 2bweT1 PRO 20 HB2 -0.04 -0.01 0.04 -0.04 2.28 2.23 2bweT1 PRO 20 HB3 -0.05 0.06 0.05 -0.04 2.02 2.04 2bweT1 PRO 20 HG2 -0.03 0.09 0.07 -0.04 2.03 2.11 2bweT1 PRO 20 HG3 -0.05 0.10 0.05 -0.04 2.03 2.09 2bweT1 PRO 20 HD2 -0.03 0.09 0.21 -0.04 3.68 3.90 2bweT1 PRO 20 HD3 -0.04 0.16 0.32 -0.04 3.65 4.04 2bweT1 GLU 21 H -0.04 0.09 -0.33 -0.55 8.60 7.78 2bweT1 GLU 21 HA -0.04 0.09 0.82 -0.75 4.29 4.41 2bweT1 GLU 21 HB2 -0.02 0.00 0.12 -0.04 2.09 2.15 2bweT1 GLU 21 HB3 -0.03 0.01 -0.03 -0.04 1.99 1.90 2bweT1 GLU 21 HG2 -0.02 0.00 -0.06 -0.04 2.34 2.22 2bweT1 GLU 21 HG3 -0.02 0.03 -0.01 -0.04 2.34 2.31 2bweT1 SER 22 H -0.03 0.49 -0.20 -0.55 8.46 8.18 2bweT1 SER 22 HA 0.00 0.03 0.70 -0.75 4.49 4.47 2bweT1 SER 22 HB2 -0.03 0.19 0.12 -0.04 3.95 4.20 2bweT1 SER 22 HB3 0.03 0.02 -0.01 -0.04 3.93 3.93 2bweT1 THR 23 H 0.02 0.05 0.15 -0.55 8.28 7.96 2bweT1 THR 23 HA 0.04 0.23 0.38 -0.75 4.39 4.28 2bweT1 THR 23 HB 0.04 0.13 0.23 -0.04 4.32 4.67 2bweT1 THR 23 HG23 0.01 0.03 0.05 -0.04 1.22 1.28 2bweT1 VAL 24 H 0.09 0.39 0.27 -0.55 8.24 8.44 2bweT1 VAL 24 HA 0.23 0.10 0.62 -0.75 4.13 4.32 2bweT1 VAL 24 HB 0.11 0.05 0.10 -0.04 2.12 2.34 2bweT1 VAL 24 HG13 0.06 -0.01 -0.37 -0.04 0.97 0.61 2bweT1 VAL 24 HG23 0.22 0.03 -0.12 -0.04 0.95 1.04 2bweT1 LEU 25 H 0.05 0.34 0.09 -0.55 8.37 8.30 2bweT1 LEU 25 HA 0.01 0.12 0.50 -0.75 4.35 4.22 2bweT1 LEU 25 HB2 0.02 0.07 0.13 -0.04 1.64 1.81 2bweT1 LEU 25 HB3 0.02 -0.05 0.09 -0.04 1.64 1.66 2bweT1 LEU 25 HG 0.00 -0.01 -0.12 -0.04 1.64 1.47 2bweT1 LEU 25 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.92 2bweT1 LEU 25 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2bweT1 GLN 26 H 0.05 0.04 -0.21 -0.55 8.47 7.80 2bweT1 GLN 26 HA 0.03 0.08 0.50 -0.75 4.36 4.21 2bweT1 GLN 26 HB2 0.05 -0.02 0.09 -0.04 2.15 2.23 2bweT1 GLN 26 HB3 0.06 0.08 -0.10 -0.04 2.02 2.02 2bweT1 GLN 26 HG2 0.02 0.04 0.06 -0.04 2.40 2.47 2bweT1 GLN 26 HG3 0.02 0.05 0.06 -0.04 2.39 2.48 2bweT1 GLN 26 HE21 0.01 0.07 0.08 -0.04 6.97 7.09 2bweT1 GLN 26 HE22 0.01 0.05 0.11 -0.04 7.69 7.82 2bweT1 PHE 27 H 0.19 0.43 -0.32 -0.55 8.34 8.09 2bweT1 PHE 27 HA -0.02 0.04 0.29 -0.75 4.62 4.17 2bweT1 PHE 27 HB2 -0.01 0.04 0.06 -0.04 3.15 3.20 2bweT1 PHE 27 HB3 -0.01 0.10 0.14 -0.04 3.06 3.24 2bweT1 PHE 27 HD2 -0.02 -0.03 -0.04 -0.04 7.28 7.15 2bweT1 PHE 27 HE2 -0.03 0.00 -0.14 -0.04 7.38 7.17 2bweT1 PHE 27 HZ 0.00 0.05 -0.14 -0.04 7.32 7.19 2bweT1 LYS 28 H -0.01 0.34 -0.49 -0.55 8.42 7.70 2bweT1 LYS 28 HA -0.30 0.05 0.35 -0.75 4.32 3.67 2bweT1 LYS 28 HB2 -0.06 0.05 0.23 -0.04 1.87 2.04 2bweT1 LYS 28 HB3 -0.11 -0.07 0.05 -0.04 1.79 1.63 2bweT1 LYS 28 HG2 -0.19 -0.02 -0.01 -0.04 1.46 1.19 2bweT1 LYS 28 HG3 -0.13 0.13 -0.00 -0.04 1.46 1.42 2bweT1 LYS 28 HD2 -0.04 -0.13 -0.03 -0.04 1.69 1.44 2bweT1 LYS 28 HD3 -0.07 0.09 0.06 -0.04 1.68 1.71 2bweT1 LYS 28 HE2 -0.08 0.19 0.04 -0.04 2.99 3.10 2bweT1 LYS 28 HE3 -0.06 -0.06 -0.06 -0.04 2.99 2.77 2bweT1 GLU 29 H -0.04 0.54 0.05 -0.55 8.60 8.61 2bweT1 GLU 29 HA -0.06 -0.07 0.43 -0.75 4.29 3.83 2bweT1 GLU 29 HB2 -0.00 0.12 0.21 -0.04 2.09 2.38 2bweT1 GLU 29 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.90 2bweT1 GLU 29 HG2 -0.02 -0.03 0.07 -0.04 2.34 2.31 2bweT1 GLU 29 HG3 -0.03 -0.01 0.12 -0.04 2.34 2.38 2bweT1 ALA 30 H 0.01 0.58 -0.43 -0.55 8.40 8.01 2bweT1 ALA 30 HA 0.00 -0.04 0.27 -0.75 4.34 3.82 2bweT1 ALA 30 HB3 0.10 0.02 0.04 -0.04 1.41 1.53 2bweT1 ILE 31 H -0.12 0.53 -0.09 -0.55 8.25 8.02 2bweT1 ILE 31 HA -0.11 0.03 0.35 -0.75 4.18 3.70 2bweT1 ILE 31 HB -0.25 0.12 0.14 -0.04 1.89 1.86 2bweT1 ILE 31 HG12 -0.17 -0.03 -0.11 -0.04 1.49 1.14 2bweT1 ILE 31 HG13 -0.35 0.11 -0.00 -0.04 1.21 0.94 2bweT1 ILE 31 HG23 -0.33 -0.02 -0.30 -0.04 0.93 0.24 2bweT1 ILE 31 HD13 -0.52 -0.03 -0.14 -0.04 0.88 0.15 2bweT1 ASN 32 H -0.16 0.58 -0.08 -0.55 8.53 8.32 2bweT1 ASN 32 HA -0.19 0.01 0.11 -0.75 4.76 3.93 2bweT1 ASN 32 HB2 -0.12 0.00 0.04 -0.04 2.88 2.77 2bweT1 ASN 32 HB3 -0.09 0.14 0.20 -0.04 2.79 3.00 2bweT1 ASN 32 HD21 -0.05 -0.06 -0.12 -0.04 7.03 6.75 2bweT1 ASN 32 HD22 -0.06 0.09 -0.10 -0.04 7.74 7.63 2bweT1 LYS 33 H -0.07 0.74 -0.11 -0.55 8.42 8.42 2bweT1 LYS 33 HA -0.05 -0.07 0.40 -0.75 4.32 3.85 2bweT1 LYS 33 HB2 -0.03 0.07 0.10 -0.04 1.87 1.96 2bweT1 LYS 33 HB3 -0.03 0.16 -0.00 -0.04 1.79 1.88 2bweT1 LYS 33 HG2 -0.02 -0.01 0.12 -0.04 1.46 1.51 2bweT1 LYS 33 HG3 -0.02 -0.07 0.07 -0.04 1.46 1.40 2bweT1 LYS 33 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.59 2bweT1 LYS 33 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.66 2bweT1 LYS 33 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.96 2bweT1 LYS 33 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 2bweT1 ALA 34 H -0.11 0.82 -0.56 -0.55 8.40 8.00 2bweT1 ALA 34 HA -0.04 0.09 0.88 -0.75 4.34 4.52 2bweT1 ALA 34 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.45 2bweT1 ASN 35 H -0.19 0.27 0.06 -0.55 8.53 8.12 2bweT1 ASN 35 HA -0.23 0.04 0.32 -0.75 4.76 4.14 2bweT1 ASN 35 HB2 -2.16 -0.06 0.13 -0.04 2.88 0.74 2bweT1 ASN 35 HB3 -0.94 0.16 -0.41 -0.04 2.79 1.56 2bweT1 ASN 35 HD21 -0.42 0.01 -0.42 -0.04 7.03 6.16 2bweT1 ASN 35 HD22 -0.38 0.11 -0.39 -0.04 7.74 7.04 2bweT1 GLY 36 H -0.17 0.39 0.13 -0.55 8.43 8.23 2bweT1 GLY 36 HA2 -0.08 0.00 0.34 -0.51 4.01 3.76 2bweT1 GLY 36 HA3 -0.10 0.12 0.71 -0.51 4.01 4.24 2bweT1 ILE 37 H -0.20 0.26 -0.13 -0.55 8.25 7.63 2bweT1 ILE 37 HA -0.10 0.02 0.27 -0.75 4.18 3.62 2bweT1 ILE 37 HB -0.23 -0.02 -0.09 -0.04 1.89 1.50 2bweT1 ILE 37 HG12 -0.09 -0.01 0.00 -0.04 1.49 1.34 2bweT1 ILE 37 HG13 -0.24 0.08 0.02 -0.04 1.21 1.03 2bweT1 ILE 37 HG23 -0.09 0.01 -0.19 -0.04 0.93 0.62 2bweT1 ILE 37 HD13 -0.27 -0.01 -0.10 -0.04 0.88 0.46 2bweT1 PRO 38 HA -0.07 0.09 0.41 -0.51 4.44 4.36 2bweT1 PRO 38 HB2 -0.04 -0.10 -0.04 -0.04 2.28 2.06 2bweT1 PRO 38 HB3 -0.04 0.08 0.10 -0.04 2.02 2.11 2bweT1 PRO 38 HG2 -0.04 -0.02 0.01 -0.04 2.03 1.93 2bweT1 PRO 38 HG3 -0.04 0.06 0.03 -0.04 2.03 2.04 2bweT1 PRO 38 HD2 -0.06 0.05 0.12 -0.04 3.68 3.75 2bweT1 PRO 38 HD3 -0.06 0.17 0.05 -0.04 3.65 3.77 2bweT1 VAL 39 H -0.07 0.15 0.16 -0.55 8.24 7.94 2bweT1 VAL 39 HA -0.08 0.11 0.36 -0.75 4.13 3.76 2bweT1 VAL 39 HB -0.04 -0.08 0.16 -0.04 2.12 2.12 2bweT1 VAL 39 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.80 2bweT1 VAL 39 HG23 -0.05 0.01 0.03 -0.04 0.95 0.90 2bweT1 ALA 40 H -0.04 0.07 -0.15 -0.55 8.40 7.74 2bweT1 ALA 40 HA -0.03 0.07 0.20 -0.75 4.34 3.83 2bweT1 ALA 40 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.42 2bweT1 ASN 41 H -0.05 0.45 -0.71 -0.55 8.53 7.67 2bweT1 ASN 41 HA -0.03 0.23 0.89 -0.75 4.76 5.10 2bweT1 ASN 41 HB2 -0.05 0.20 -0.00 -0.04 2.88 2.98 2bweT1 ASN 41 HB3 -0.04 -0.13 -0.06 -0.04 2.79 2.52 2bweT1 ASN 41 HD21 -0.02 -0.06 -0.06 -0.04 7.03 6.85 2bweT1 ASN 41 HD22 -0.03 -0.11 -0.60 -0.04 7.74 6.96 2bweT1 GLN 42 H -0.06 0.43 0.12 -0.55 8.47 8.41 2bweT1 GLN 42 HA -0.06 0.02 0.46 -0.75 4.36 4.03 2bweT1 GLN 42 HB2 -0.10 0.11 0.24 -0.04 2.15 2.37 2bweT1 GLN 42 HB3 -0.12 -0.06 -0.10 -0.04 2.02 1.71 2bweT1 GLN 42 HG2 -0.15 -0.04 -0.15 -0.04 2.40 2.01 2bweT1 GLN 42 HG3 -0.12 0.13 -0.25 -0.04 2.39 2.11 2bweT1 GLN 42 HE21 -0.18 0.08 0.01 -0.04 6.97 6.84 2bweT1 GLN 42 HE22 -0.17 0.38 -0.17 -0.04 7.69 7.69 2bweT1 ARG 43 H -0.02 0.66 0.27 -0.55 8.46 8.82 2bweT1 ARG 43 HA -0.02 0.10 0.93 -0.75 4.34 4.59 2bweT1 ARG 43 HB2 -0.01 -0.03 -0.01 -0.04 1.90 1.80 2bweT1 ARG 43 HB3 -0.00 0.29 0.20 -0.04 1.80 2.24 2bweT1 ARG 43 HG2 0.01 -0.06 -0.23 -0.04 1.67 1.35 2bweT1 ARG 43 HG3 -0.00 -0.03 -0.08 -0.04 1.67 1.52 2bweT1 ARG 43 HD2 0.01 0.01 -0.05 -0.04 3.22 3.14 2bweT1 ARG 43 HD3 0.01 -0.04 -0.08 -0.04 3.22 3.07 2bweT1 LEU 44 H -0.03 0.20 0.11 -0.55 8.37 8.10 2bweT1 LEU 44 HA 0.01 0.34 0.80 -0.75 4.35 4.75 2bweT1 LEU 44 HB2 -0.05 -0.04 0.12 -0.04 1.64 1.62 2bweT1 LEU 44 HB3 -0.01 0.02 -0.10 -0.04 1.64 1.50 2bweT1 LEU 44 HG -0.13 0.04 -0.15 -0.04 1.64 1.35 2bweT1 LEU 44 HD13 -0.39 -0.01 -0.15 -0.04 0.93 0.35 2bweT1 LEU 44 HD23 -0.13 0.01 -0.28 -0.04 0.89 0.45 2bweT1 ILE 45 H 0.09 0.67 0.30 -0.55 8.25 8.77 2bweT1 ILE 45 HA 0.03 0.40 1.22 -0.75 4.18 5.07 2bweT1 ILE 45 HB 0.05 -0.04 0.10 -0.04 1.89 1.96 2bweT1 ILE 45 HG12 0.01 0.06 -0.25 -0.04 1.49 1.26 2bweT1 ILE 45 HG13 0.02 -0.08 -0.56 -0.04 1.21 0.55 2bweT1 ILE 45 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.63 2bweT1 ILE 45 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 2bweT1 TYR 46 H 0.09 0.46 0.21 -0.55 8.29 8.50 2bweT1 TYR 46 HA 0.08 0.11 0.77 -0.75 4.56 4.76 2bweT1 TYR 46 HB2 0.06 -0.01 -0.00 -0.04 3.06 3.07 2bweT1 TYR 46 HB3 -0.03 0.01 0.04 -0.04 2.98 2.96 2bweT1 TYR 46 HD2 0.14 0.09 -0.01 -0.04 7.15 7.33 2bweT1 TYR 46 HE2 0.22 0.08 -0.08 -0.04 6.85 7.03 2bweT1 SER 47 H -0.42 0.18 0.13 -0.55 8.46 7.80 2bweT1 SER 47 HA -0.19 0.02 0.38 -0.75 4.49 3.94 2bweT1 SER 47 HB2 -0.01 0.03 -0.31 -0.04 3.95 3.62 2bweT1 SER 47 HB3 0.02 0.04 0.23 -0.04 3.93 4.17 2bweT1 GLY 48 H -0.06 0.04 -0.22 -0.55 8.43 7.64 2bweT1 GLY 48 HA2 -0.03 -0.02 0.24 -0.51 4.01 3.69 2bweT1 GLY 48 HA3 -0.01 0.06 0.23 -0.51 4.01 3.79 2bweT1 LYS 49 H 0.03 0.44 -0.41 -0.55 8.42 7.93 2bweT1 LYS 49 HA 0.04 0.10 0.83 -0.75 4.32 4.54 2bweT1 LYS 49 HB2 0.10 0.10 -0.01 -0.04 1.87 2.01 2bweT1 LYS 49 HB3 0.12 0.00 -0.04 -0.04 1.79 1.82 2bweT1 LYS 49 HG2 0.12 -0.07 -0.03 -0.04 1.46 1.45 2bweT1 LYS 49 HG3 0.08 0.01 -0.33 -0.04 1.46 1.18 2bweT1 LYS 49 HD2 0.12 0.04 0.04 -0.04 1.69 1.84 2bweT1 LYS 49 HD3 0.19 0.07 0.00 -0.04 1.68 1.91 2bweT1 LYS 49 HE2 0.23 0.01 -0.00 -0.04 2.99 3.19 2bweT1 LYS 49 HE3 0.38 -0.05 -0.03 -0.04 2.99 3.25 2bweT1 ILE 50 H 0.03 0.13 0.12 -0.55 8.25 7.98 2bweT1 ILE 50 HA -0.01 0.25 0.82 -0.75 4.18 4.48 2bweT1 ILE 50 HB 0.01 -0.02 0.04 -0.04 1.89 1.88 2bweT1 ILE 50 HG12 -0.00 0.07 -0.07 -0.04 1.49 1.44 2bweT1 ILE 50 HG13 -0.00 0.04 -0.08 -0.04 1.21 1.13 2bweT1 ILE 50 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 2bweT1 ILE 50 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.77 2bweT1 LEU 51 H -0.09 0.82 0.30 -0.55 8.37 8.85 2bweT1 LEU 51 HA -0.45 0.03 0.59 -0.75 4.35 3.76 2bweT1 LEU 51 HB2 -0.10 -0.03 0.11 -0.04 1.64 1.58 2bweT1 LEU 51 HB3 -0.24 -0.01 -0.04 -0.04 1.64 1.30 2bweT1 LEU 51 HG -0.14 0.07 -0.15 -0.04 1.64 1.38 2bweT1 LEU 51 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 2bweT1 LEU 51 HD23 -1.13 -0.01 -0.12 -0.04 0.89 -0.41 2bweT1 LYS 52 H 0.25 0.13 0.15 -0.55 8.42 8.40 2bweT1 LYS 52 HA 0.05 0.17 0.55 -0.75 4.32 4.34 2bweT1 LYS 52 HB2 0.15 0.01 0.07 -0.04 1.87 2.06 2bweT1 LYS 52 HB3 0.07 -0.11 0.01 -0.04 1.79 1.72 2bweT1 LYS 52 HG2 0.05 -0.00 -0.03 -0.04 1.46 1.43 2bweT1 LYS 52 HG3 0.09 0.18 -0.12 -0.04 1.46 1.56 2bweT1 LYS 52 HD2 0.10 0.03 0.01 -0.04 1.69 1.79 2bweT1 LYS 52 HD3 0.06 -0.05 -0.01 -0.04 1.68 1.64 2bweT1 LYS 52 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.98 2bweT1 LYS 52 HE3 0.06 0.04 0.01 -0.04 2.99 3.05 2bweT1 ASP 53 H 0.04 0.18 0.14 -0.55 8.40 8.21 2bweT1 ASP 53 HA 0.05 0.07 0.07 -0.75 4.63 4.07 2bweT1 ASP 53 HB2 0.02 0.02 0.13 -0.04 2.71 2.84 2bweT1 ASP 53 HB3 0.02 -0.03 -0.01 -0.04 2.70 2.64 2bweT1 ASP 54 H 0.04 0.13 -0.14 -0.55 8.40 7.88 2bweT1 ASP 54 HA 0.03 0.12 0.73 -0.75 4.63 4.76 2bweT1 ASP 54 HB2 0.01 0.05 0.20 -0.04 2.71 2.93 2bweT1 ASP 54 HB3 0.02 0.00 0.05 -0.04 2.70 2.72 2bweT1 GLN 55 H 0.08 0.28 -0.38 -0.55 8.47 7.90 2bweT1 GLN 55 HA -0.01 0.18 0.90 -0.75 4.36 4.68 2bweT1 GLN 55 HB2 0.21 0.14 0.02 -0.04 2.15 2.48 2bweT1 GLN 55 HB3 -0.09 0.07 -0.02 -0.04 2.02 1.95 2bweT1 GLN 55 HG2 0.05 -0.14 -0.31 -0.04 2.40 1.96 2bweT1 GLN 55 HG3 0.06 0.02 -0.05 -0.04 2.39 2.38 2bweT1 GLN 55 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.91 2bweT1 GLN 55 HE22 0.00 -0.06 -0.09 -0.04 7.69 7.50 2bweT1 THR 56 H -0.06 0.14 0.13 -0.55 8.28 7.95 2bweT1 THR 56 HA 0.00 0.24 0.61 -0.75 4.39 4.49 2bweT1 THR 56 HB -0.05 0.01 0.09 -0.04 4.32 4.33 2bweT1 THR 56 HG23 -0.02 0.05 -0.05 -0.04 1.22 1.15 2bweT1 VAL 57 H -0.01 0.65 0.22 -0.55 8.24 8.55 2bweT1 VAL 57 HA 0.11 0.01 0.23 -0.75 4.13 3.72 2bweT1 VAL 57 HB -0.13 0.19 0.09 -0.04 2.12 2.23 2bweT1 VAL 57 HG13 -0.30 -0.01 -0.21 -0.04 0.97 0.41 2bweT1 VAL 57 HG23 -0.15 0.02 -0.08 -0.04 0.95 0.70 2bweT1 GLU 58 H -0.07 0.19 -0.32 -0.55 8.60 7.85 2bweT1 GLU 58 HA -0.09 0.13 0.49 -0.75 4.29 4.07 2bweT1 GLU 58 HB2 -0.05 0.02 0.05 -0.04 2.09 2.07 2bweT1 GLU 58 HB3 -0.07 0.14 0.04 -0.04 1.99 2.05 2bweT1 GLU 58 HG2 -0.06 -0.03 -0.16 -0.04 2.34 2.05 2bweT1 GLU 58 HG3 -0.08 0.03 -0.48 -0.04 2.34 1.76 2bweT1 SER 59 H -0.15 0.48 -0.32 -0.55 8.46 7.92 2bweT1 SER 59 HA -0.31 0.06 0.41 -0.75 4.49 3.90 2bweT1 SER 59 HB2 -0.32 -0.01 0.11 -0.04 3.95 3.69 2bweT1 SER 59 HB3 -0.23 -0.14 0.16 -0.04 3.93 3.68 2bweT1 TYR 60 H -0.12 0.24 -0.52 -0.55 8.29 7.35 2bweT1 TYR 60 HA -0.11 0.15 0.53 -0.75 4.56 4.37 2bweT1 TYR 60 HB2 -0.12 0.13 0.02 -0.04 3.06 3.04 2bweT1 TYR 60 HB3 0.05 -0.00 0.04 -0.04 2.98 3.03 2bweT1 TYR 60 HD2 0.01 0.08 -0.07 -0.04 7.15 7.13 2bweT1 TYR 60 HE2 0.03 0.03 -0.10 -0.04 6.85 6.76 2bweT1 HIS 61 H -0.21 0.30 -0.51 -0.55 8.41 7.45 2bweT1 HIS 61 HA -0.01 0.08 0.22 -0.75 4.63 4.17 2bweT1 HIS 61 HB2 0.13 0.17 -0.06 -0.04 3.26 3.47 2bweT1 HIS 61 HB3 0.05 -0.07 0.11 -0.04 3.20 3.24 2bweT1 HIS 61 HD2 -0.01 -0.02 -0.01 -0.04 6.97 6.88 2bweT1 HIS 61 HE1 0.01 -0.05 -0.01 -0.04 7.75 7.64 2bweT1 ILE 62 H -0.11 0.06 -0.39 -0.55 8.25 7.26 2bweT1 ILE 62 HA -0.45 -0.00 0.36 -0.75 4.18 3.34 2bweT1 ILE 62 HB -0.27 0.01 0.03 -0.04 1.89 1.62 2bweT1 ILE 62 HG12 -1.57 -0.00 -0.07 -0.04 1.49 -0.19 2bweT1 ILE 62 HG13 -0.68 -0.00 -0.13 -0.04 1.21 0.36 2bweT1 ILE 62 HG23 -0.28 -0.00 -0.23 -0.04 0.93 0.37 2bweT1 ILE 62 HD13 -0.26 0.02 -0.04 -0.04 0.88 0.55 2bweT1 GLN 63 H -0.44 0.09 0.23 -0.55 8.47 7.80 2bweT1 GLN 63 HA -0.17 0.07 0.56 -0.75 4.36 4.07 2bweT1 GLN 63 HB2 -1.19 0.01 0.04 -0.04 2.15 0.97 2bweT1 GLN 63 HB3 -0.20 -0.03 0.15 -0.04 2.02 1.91 2bweT1 GLN 63 HG2 -0.16 0.24 0.18 -0.04 2.40 2.62 2bweT1 GLN 63 HG3 -0.11 -0.05 0.08 -0.04 2.39 2.27 2bweT1 GLN 63 HE21 0.01 -0.08 0.00 -0.04 6.97 6.86 2bweT1 GLN 63 HE22 0.04 0.34 0.05 -0.04 7.69 8.08 2bweT1 ASP 64 H -0.08 0.11 0.16 -0.55 8.40 8.04 2bweT1 ASP 64 HA -0.01 -0.01 0.63 -0.75 4.63 4.47 2bweT1 ASP 64 HB2 -0.02 0.01 0.21 -0.04 2.71 2.87 2bweT1 ASP 64 HB3 0.02 0.01 0.08 -0.04 2.70 2.78 2bweT1 GLY 65 H 0.10 0.57 0.34 -0.55 8.43 8.89 2bweT1 GLY 65 HA2 0.26 0.02 0.38 -0.51 4.01 4.16 2bweT1 GLY 65 HA3 0.19 0.05 0.43 -0.51 4.01 4.17 2bweT1 HIS 66 H 0.29 0.28 -0.31 -0.55 8.41 8.13 2bweT1 HIS 66 HA 0.11 0.11 0.71 -0.75 4.63 4.80 2bweT1 HIS 66 HB2 0.15 0.14 0.01 -0.04 3.26 3.51 2bweT1 HIS 66 HB3 0.39 0.03 -0.01 -0.04 3.20 3.57 2bweT1 HIS 66 HD2 0.09 0.10 -0.37 -0.04 6.97 6.74 2bweT1 HIS 66 HE1 0.14 0.01 0.03 -0.04 7.75 7.89 2bweT1 SER 67 H 0.16 0.12 0.17 -0.55 8.46 8.37 2bweT1 SER 67 HA 0.21 0.22 0.77 -0.75 4.49 4.94 2bweT1 SER 67 HB2 0.09 -0.05 0.08 -0.04 3.95 4.03 2bweT1 SER 67 HB3 -0.06 0.04 -0.16 -0.04 3.93 3.70 2bweT1 VAL 68 H 0.22 0.76 0.30 -0.55 8.24 8.97 2bweT1 VAL 68 HA 0.43 0.10 0.82 -0.75 4.13 4.71 2bweT1 VAL 68 HB 0.27 0.05 0.12 -0.04 2.12 2.52 2bweT1 VAL 68 HG13 0.21 0.00 -0.27 -0.04 0.97 0.87 2bweT1 VAL 68 HG23 0.17 -0.01 -0.12 -0.04 0.95 0.95 2bweT1 HIS 69 H 0.41 0.57 0.27 -0.55 8.41 9.12 2bweT1 HIS 69 HA 0.11 0.04 0.87 -0.75 4.63 4.90 2bweT1 HIS 69 HB2 0.06 0.04 0.20 -0.04 3.26 3.52 2bweT1 HIS 69 HB3 0.05 0.03 0.03 -0.04 3.20 3.27 2bweT1 HIS 69 HD2 0.04 0.03 -0.07 -0.04 6.97 6.92 2bweT1 HIS 69 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.65 2bweT1 LEU 70 H 0.13 0.91 0.38 -0.55 8.37 9.25 2bweT1 LEU 70 HA 0.04 0.20 0.92 -0.75 4.35 4.76 2bweT1 LEU 70 HB2 0.01 0.00 -0.17 -0.04 1.64 1.45 2bweT1 LEU 70 HB3 0.13 0.03 -0.02 -0.04 1.64 1.74 2bweT1 LEU 70 HG 0.02 -0.07 -0.21 -0.04 1.64 1.33 2bweT1 LEU 70 HD13 -0.05 0.01 -0.37 -0.04 0.93 0.48 2bweT1 LEU 70 HD23 -0.20 0.00 -0.19 -0.04 0.89 0.47 2bweT1 VAL 71 H 0.04 0.74 0.26 -0.55 8.24 8.72 2bweT1 VAL 71 HA 0.05 0.07 0.98 -0.75 4.13 4.48 2bweT1 VAL 71 HB 0.02 0.03 0.18 -0.04 2.12 2.31 2bweT1 VAL 71 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 2bweT1 VAL 71 HG23 0.05 -0.02 -0.06 -0.04 0.95 0.88 2bweT1 LYS 72 H 0.03 0.10 0.15 -0.55 8.42 8.15 2bweT1 LYS 72 HA -0.01 0.23 0.62 -0.75 4.32 4.40 2bweT1 LYS 72 HB2 0.01 -0.01 -0.01 -0.04 1.87 1.82 2bweT1 LYS 72 HB3 -0.01 0.01 0.03 -0.04 1.79 1.78 2bweT1 LYS 72 HG2 0.03 0.01 -0.02 -0.04 1.46 1.44 2bweT1 LYS 72 HG3 0.04 -0.04 0.12 -0.04 1.46 1.55 2bweT1 LYS 72 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.61 2bweT1 LYS 72 HD3 0.05 0.00 -0.02 -0.04 1.68 1.67 2bweT1 LYS 72 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 2bweT1 LYS 72 HE3 0.03 0.00 -0.01 -0.04 2.99 2.98 2bweT1 SER 73 H -0.01 0.51 0.38 -0.55 8.46 8.79 2bweT1 SER 73 HA 0.00 0.13 0.91 -0.75 4.49 4.78 2bweT1 SER 73 HB2 -0.01 0.03 -0.08 -0.04 3.95 3.84 2bweT1 SER 73 HB3 -0.00 -0.09 0.03 -0.04 3.93 3.82 2bweT1 GLN 74 H -0.00 0.16 0.07 -0.55 8.47 8.15 2bweT1 GLN 74 HA -0.00 0.04 0.17 -0.75 4.36 3.81 2bweT1 GLN 74 HB2 -0.01 0.33 0.65 -0.04 2.15 3.09 2bweT1 GLN 74 HB3 -0.01 -0.05 0.14 -0.04 2.02 2.06 2bweT1 GLN 74 HG2 -0.01 -0.09 -0.07 -0.04 2.40 2.19 2bweT1 GLN 74 HG3 -0.01 0.15 -0.21 -0.04 2.39 2.28 2bweT1 GLN 74 HE21 -0.01 -0.08 0.02 -0.04 6.97 6.87 2bweT1 GLN 74 HE22 -0.01 -0.04 0.00 -0.04 7.69 7.60