============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 22 0.840 -2.952 -7.082 -7.951 -99.200 -91.000 TRP 27 1.040 1.766 -7.942 -5.388 -99.200 -91.000 TRP6 27 1.020 2.828 -5.981 -6.158 -99.200 -91.000 HIS 28 0.900 6.294 -7.288 1.292 -99.200 -91.000 PHE 32 1.000 -2.705 -3.872 -3.978 -99.200 -91.000 PHE 46 1.000 -6.997 -1.133 -6.895 -99.200 -91.000 TYR 53 0.840 -1.247 -2.673 -10.407 -99.200 -91.000 TYR 54 0.840 -0.536 5.480 -12.610 -99.200 -91.000 TYR 59 0.840 -7.277 6.415 -14.025 -99.200 -91.000 PHE 62 1.000 -1.726 9.856 -16.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2curA8 GLY 1 HA2 -0.02 -0.11 0.17 -0.51 4.01 3.55 2curA8 GLY 1 HA3 -0.02 0.02 0.09 -0.51 4.01 3.59 2curA8 SER 2 H -0.01 0.05 0.06 -0.55 8.46 8.01 2curA8 SER 2 HA -0.01 0.22 0.85 -0.75 4.49 4.79 2curA8 SER 2 HB2 -0.01 0.04 0.01 -0.04 3.95 3.96 2curA8 SER 2 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 2curA8 SER 3 H -0.01 0.07 0.07 -0.55 8.46 8.04 2curA8 SER 3 HA -0.01 0.12 0.74 -0.75 4.49 4.58 2curA8 SER 3 HB2 -0.01 0.03 0.23 -0.04 3.95 4.15 2curA8 SER 3 HB3 -0.01 0.02 0.12 -0.04 3.93 4.02 2curA8 GLY 4 H -0.00 0.29 -0.08 -0.55 8.43 8.09 2curA8 GLY 4 HA2 0.00 -0.08 0.37 -0.51 4.01 3.80 2curA8 GLY 4 HA3 -0.00 0.18 0.87 -0.51 4.01 4.55 2curA8 SER 5 H -0.00 0.08 0.10 -0.55 8.46 8.09 2curA8 SER 5 HA -0.00 0.13 0.39 -0.75 4.49 4.26 2curA8 SER 5 HB2 -0.00 -0.04 0.13 -0.04 3.95 4.00 2curA8 SER 5 HB3 -0.00 0.07 -0.02 -0.04 3.93 3.93 2curA8 SER 6 H -0.00 0.19 0.16 -0.55 8.46 8.25 2curA8 SER 6 HA -0.01 0.10 0.30 -0.75 4.49 4.13 2curA8 SER 6 HB2 0.00 -0.02 -0.22 -0.04 3.95 3.67 2curA8 SER 6 HB3 0.00 0.01 0.16 -0.04 3.93 4.06 2curA8 GLY 7 H -0.01 0.22 -0.81 -0.55 8.43 7.29 2curA8 GLY 7 HA2 0.05 -0.01 -0.04 -0.51 4.01 3.50 2curA8 GLY 7 HA3 -0.02 -0.04 -0.31 -0.51 4.01 3.14 2curA8 CYS 8 H 0.03 0.30 0.12 -0.55 8.50 8.41 2curA8 CYS 8 HA -0.23 0.29 0.36 -0.75 4.58 4.25 2curA8 CYS 8 HB2 -0.63 0.03 0.29 -0.04 2.97 2.61 2curA8 CYS 8 HB3 -0.47 0.01 0.00 -0.04 2.97 2.48 2curA8 VAL 9 H -0.81 0.23 0.29 -0.55 8.24 7.40 2curA8 VAL 9 HA -0.26 0.28 0.81 -0.75 4.13 4.21 2curA8 VAL 9 HB -0.20 0.03 0.10 -0.04 2.12 2.01 2curA8 VAL 9 HG13 -0.15 0.02 -0.02 -0.04 0.97 0.78 2curA8 VAL 9 HG23 -0.74 -0.03 -0.01 -0.04 0.95 0.13 2curA8 LYS 10 H -0.86 -0.09 0.09 -0.55 8.42 7.01 2curA8 LYS 10 HA -0.30 0.21 0.53 -0.75 4.32 4.01 2curA8 LYS 10 HB2 -0.59 0.09 0.14 -0.04 1.87 1.47 2curA8 LYS 10 HB3 -0.44 -0.26 0.25 -0.04 1.79 1.29 2curA8 LYS 10 HG2 0.02 -0.11 0.09 -0.04 1.46 1.42 2curA8 LYS 10 HG3 -0.10 0.08 -0.28 -0.04 1.46 1.13 2curA8 LYS 10 HD2 0.23 0.02 0.08 -0.04 1.69 1.98 2curA8 LYS 10 HD3 0.09 0.05 0.06 -0.04 1.68 1.84 2curA8 LYS 10 HE2 -0.07 0.04 0.07 -0.04 2.99 2.99 2curA8 LYS 10 HE3 0.03 0.02 0.04 -0.04 2.99 3.03 2curA8 CYS 11 H -0.34 -0.06 0.05 -0.55 8.50 7.61 2curA8 CYS 11 HA -0.10 0.24 0.58 -0.75 4.58 4.55 2curA8 CYS 11 HB2 -0.06 0.08 0.02 -0.04 2.97 2.97 2curA8 CYS 11 HB3 -0.09 -0.02 0.03 -0.04 2.97 2.84 2curA8 ASN 12 H -0.27 -0.18 -0.52 -0.55 8.53 7.01 2curA8 ASN 12 HA -0.15 0.45 0.03 -0.75 4.76 4.33 2curA8 ASN 12 HB2 -0.10 0.02 -0.49 -0.04 2.88 2.27 2curA8 ASN 12 HB3 -0.07 0.08 0.27 -0.04 2.79 3.03 2curA8 ASN 12 HD21 -0.05 -0.02 0.05 -0.04 7.03 6.97 2curA8 ASN 12 HD22 -0.05 -0.04 -0.03 -0.04 7.74 7.59 2curA8 LYS 13 H -0.13 -0.05 -0.08 -0.55 8.42 7.60 2curA8 LYS 13 HA 0.01 0.31 0.87 -0.75 4.32 4.75 2curA8 LYS 13 HB2 0.14 -0.15 -0.08 -0.04 1.87 1.74 2curA8 LYS 13 HB3 0.08 0.03 -0.01 -0.04 1.79 1.85 2curA8 LYS 13 HG2 0.00 0.18 -0.10 -0.04 1.46 1.50 2curA8 LYS 13 HG3 -0.01 0.04 -0.48 -0.04 1.46 0.96 2curA8 LYS 13 HD2 0.03 -0.06 -0.08 -0.04 1.69 1.54 2curA8 LYS 13 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.60 2curA8 LYS 13 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 2curA8 LYS 13 HE3 -0.00 0.06 -0.04 -0.04 2.99 2.97 2curA8 ALA 14 H 0.03 0.15 0.11 -0.55 8.40 8.15 2curA8 ALA 14 HA 0.03 0.29 0.17 -0.75 4.34 4.07 2curA8 ALA 14 HB3 0.00 -0.05 0.05 -0.04 1.41 1.38 2curA8 ILE 15 H 0.02 0.36 0.09 -0.55 8.25 8.17 2curA8 ILE 15 HA -0.27 0.01 0.77 -0.75 4.18 3.94 2curA8 ILE 15 HB 0.01 0.08 0.13 -0.04 1.89 2.07 2curA8 ILE 15 HG12 0.22 -0.12 -0.06 -0.04 1.49 1.49 2curA8 ILE 15 HG13 0.21 0.04 -0.01 -0.04 1.21 1.40 2curA8 ILE 15 HG23 -0.04 -0.02 0.01 -0.04 0.93 0.84 2curA8 ILE 15 HD13 0.09 0.03 -0.03 -0.04 0.88 0.94 2curA8 THR 16 H -0.21 0.05 0.14 -0.55 8.28 7.72 2curA8 THR 16 HA -0.05 0.13 0.33 -0.75 4.39 4.04 2curA8 THR 16 HB -0.05 -0.03 0.08 -0.04 4.32 4.28 2curA8 THR 16 HG23 -0.07 0.03 0.03 -0.04 1.22 1.17 2curA8 SER 17 H -0.03 0.16 0.08 -0.55 8.46 8.12 2curA8 SER 17 HA -0.02 0.18 0.53 -0.75 4.49 4.44 2curA8 SER 17 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.04 2curA8 SER 17 HB3 -0.01 0.04 0.21 -0.04 3.93 4.13 2curA8 GLY 18 H -0.03 0.21 -0.99 -0.55 8.43 7.08 2curA8 GLY 18 HA2 -0.01 0.12 0.33 -0.51 4.01 3.95 2curA8 GLY 18 HA3 -0.01 0.04 0.36 -0.51 4.01 3.88 2curA8 GLY 19 H -0.02 0.18 0.01 -0.55 8.43 8.06 2curA8 GLY 19 HA2 -0.01 0.06 0.71 -0.51 4.01 4.26 2curA8 GLY 19 HA3 -0.01 0.02 0.44 -0.51 4.01 3.95 2curA8 ILE 20 H 0.08 0.46 0.34 -0.55 8.25 8.58 2curA8 ILE 20 HA -0.00 0.18 0.77 -0.75 4.18 4.38 2curA8 ILE 20 HB -0.12 0.01 -0.04 -0.04 1.89 1.70 2curA8 ILE 20 HG12 0.09 -0.17 -0.37 -0.04 1.49 0.99 2curA8 ILE 20 HG13 0.07 -0.01 -0.37 -0.04 1.21 0.86 2curA8 ILE 20 HG23 -0.01 0.00 -0.24 -0.04 0.93 0.65 2curA8 ILE 20 HD13 -0.23 0.04 -0.24 -0.04 0.88 0.41 2curA8 THR 21 H -0.02 0.20 0.11 -0.55 8.28 8.02 2curA8 THR 21 HA 0.15 0.28 1.12 -0.75 4.39 5.18 2curA8 THR 21 HB 0.01 -0.03 0.09 -0.04 4.32 4.35 2curA8 THR 21 HG23 0.06 -0.02 -0.32 -0.04 1.22 0.90 2curA8 TYR 22 H 0.34 0.53 0.20 -0.55 8.29 8.81 2curA8 TYR 22 HA -0.21 0.14 0.94 -0.75 4.56 4.68 2curA8 TYR 22 HB2 -0.92 -0.00 -0.08 -0.04 3.06 2.01 2curA8 TYR 22 HB3 -0.86 0.03 0.01 -0.04 2.98 2.12 2curA8 TYR 22 HD2 -0.25 0.01 -0.17 -0.04 7.15 6.70 2curA8 TYR 22 HE2 0.01 0.02 -0.09 -0.04 6.85 6.75 2curA8 GLN 23 H -0.65 0.17 0.12 -0.55 8.47 7.56 2curA8 GLN 23 HA -0.30 0.04 0.30 -0.75 4.36 3.64 2curA8 GLN 23 HB2 -0.90 -0.06 -0.16 -0.04 2.15 0.99 2curA8 GLN 23 HB3 0.04 0.14 0.06 -0.04 2.02 2.22 2curA8 GLN 23 HG2 0.00 0.01 -0.01 -0.04 2.40 2.37 2curA8 GLN 23 HG3 -0.02 0.05 0.06 -0.04 2.39 2.44 2curA8 GLN 23 HE21 -0.07 0.04 -0.08 -0.04 6.97 6.82 2curA8 GLN 23 HE22 -0.09 -0.01 -0.02 -0.04 7.69 7.53 2curA8 ASP 24 H -0.07 0.03 -0.37 -0.55 8.40 7.44 2curA8 ASP 24 HA 0.01 -0.02 0.15 -0.75 4.63 4.01 2curA8 ASP 24 HB2 0.00 0.20 -0.25 -0.04 2.71 2.62 2curA8 ASP 24 HB3 0.02 0.01 0.19 -0.04 2.70 2.88 2curA8 GLN 25 H 0.15 0.13 -0.49 -0.55 8.47 7.71 2curA8 GLN 25 HA 0.11 0.20 0.79 -0.75 4.36 4.71 2curA8 GLN 25 HB2 0.51 0.15 -0.02 -0.04 2.15 2.75 2curA8 GLN 25 HB3 0.21 -0.04 -0.02 -0.04 2.02 2.14 2curA8 GLN 25 HG2 0.11 -0.01 0.01 -0.04 2.40 2.46 2curA8 GLN 25 HG3 0.14 0.18 -0.48 -0.04 2.39 2.19 2curA8 GLN 25 HE21 0.11 0.02 -0.02 -0.04 6.97 7.03 2curA8 GLN 25 HE22 0.16 -0.06 -0.02 -0.04 7.69 7.73 2curA8 PRO 26 HA 0.10 0.05 0.54 -0.51 4.44 4.63 2curA8 PRO 26 HB2 -0.01 -0.06 -0.06 -0.04 2.28 2.10 2curA8 PRO 26 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 2curA8 PRO 26 HG2 -0.12 -0.09 0.07 -0.04 2.03 1.84 2curA8 PRO 26 HG3 -0.03 0.15 -0.03 -0.04 2.03 2.08 2curA8 PRO 26 HD2 0.01 0.11 0.19 -0.04 3.68 3.95 2curA8 PRO 26 HD3 0.03 0.16 0.14 -0.04 3.65 3.94 2curA8 TRP 27 H 0.26 0.66 0.56 -0.55 7.97 8.90 2curA8 TRP 27 HA 0.02 -0.01 0.97 -0.75 4.62 4.85 2curA8 TRP 27 HB2 -0.04 -0.02 -0.03 -0.04 3.23 3.10 2curA8 TRP 27 HB3 0.02 0.01 -0.03 -0.04 3.23 3.19 2curA8 TRP 27 HD1 0.12 0.14 -0.33 -0.04 7.22 7.11 2curA8 TRP 27 HE1 0.22 0.10 -0.12 -0.04 10.20 10.36 2curA8 TRP 27 HE3 0.09 -0.15 -0.26 -0.04 7.59 7.22 2curA8 TRP 27 HZ2 0.11 0.07 -0.06 -0.04 7.44 7.51 2curA8 TRP 27 HZ3 0.00 0.30 0.00 -0.04 7.13 7.39 2curA8 TRP 27 HH2 0.01 0.06 -0.02 -0.04 7.19 7.21 2curA8 HIS 28 H 0.32 0.08 0.21 -0.55 8.41 8.48 2curA8 HIS 28 HA 0.09 0.22 0.97 -0.75 4.63 5.16 2curA8 HIS 28 HB2 0.10 -0.10 0.17 -0.04 3.26 3.39 2curA8 HIS 28 HB3 0.06 -0.02 0.19 -0.04 3.20 3.39 2curA8 HIS 28 HD2 0.01 0.02 -0.58 -0.04 6.97 6.38 2curA8 HIS 28 HE1 -0.03 0.10 -0.13 -0.04 7.75 7.65 2curA8 ALA 29 H 0.13 0.22 0.20 -0.55 8.40 8.41 2curA8 ALA 29 HA 0.15 0.14 0.40 -0.75 4.34 4.27 2curA8 ALA 29 HB3 0.06 0.05 0.08 -0.04 1.41 1.57 2curA8 ASP 30 H 0.16 0.01 -0.13 -0.55 8.40 7.88 2curA8 ASP 30 HA 0.07 0.23 0.58 -0.75 4.63 4.76 2curA8 ASP 30 HB2 0.11 -0.05 0.02 -0.04 2.71 2.74 2curA8 ASP 30 HB3 0.06 0.11 0.03 -0.04 2.70 2.85 2curA8 CYS 31 H 0.23 -0.12 -0.30 -0.55 8.50 7.77 2curA8 CYS 31 HA 0.14 0.23 0.58 -0.75 4.58 4.78 2curA8 CYS 31 HB2 0.23 -0.22 0.21 -0.04 2.97 3.15 2curA8 CYS 31 HB3 0.16 0.05 0.14 -0.04 2.97 3.28 2curA8 PHE 32 H 0.34 0.31 -0.32 -0.55 8.34 8.12 2curA8 PHE 32 HA -0.23 0.13 0.51 -0.75 4.62 4.27 2curA8 PHE 32 HB2 0.04 -0.01 0.00 -0.04 3.15 3.14 2curA8 PHE 32 HB3 -0.06 0.01 0.05 -0.04 3.06 3.01 2curA8 PHE 32 HD2 -0.72 -0.01 -0.04 -0.04 7.28 6.46 2curA8 PHE 32 HE2 -1.15 0.01 -0.12 -0.04 7.38 6.08 2curA8 PHE 32 HZ -0.52 0.01 -0.08 -0.04 7.32 6.70 2curA8 VAL 33 H 0.01 0.22 -1.12 -0.55 8.24 6.80 2curA8 VAL 33 HA -0.23 0.10 0.89 -0.75 4.13 4.13 2curA8 VAL 33 HB -0.06 -0.22 -0.38 -0.04 2.12 1.41 2curA8 VAL 33 HG13 0.01 -0.06 -0.34 -0.04 0.97 0.54 2curA8 VAL 33 HG23 -0.02 0.11 -0.08 -0.04 0.95 0.92 2curA8 CYS 34 H -0.17 0.18 0.23 -0.55 8.50 8.19 2curA8 CYS 34 HA -0.23 0.15 0.24 -0.75 4.58 3.99 2curA8 CYS 34 HB2 -0.13 0.05 0.25 -0.04 2.97 3.10 2curA8 CYS 34 HB3 -0.09 0.04 0.22 -0.04 2.97 3.10 2curA8 VAL 35 H -0.42 0.41 0.22 -0.55 8.24 7.90 2curA8 VAL 35 HA -0.14 0.25 0.72 -0.75 4.13 4.21 2curA8 VAL 35 HB -0.18 0.05 0.25 -0.04 2.12 2.19 2curA8 VAL 35 HG13 -0.22 0.01 0.06 -0.04 0.97 0.78 2curA8 VAL 35 HG23 -0.67 -0.02 0.09 -0.04 0.95 0.30 2curA8 THR 36 H -0.09 -0.12 -0.67 -0.55 8.28 6.85 2curA8 THR 36 HA -0.00 0.32 0.88 -0.75 4.39 4.84 2curA8 THR 36 HB 0.05 -0.31 0.15 -0.04 4.32 4.17 2curA8 THR 36 HG23 0.08 0.04 -0.06 -0.04 1.22 1.24 2curA8 CYS 37 H 0.00 -0.04 0.11 -0.55 8.50 8.03 2curA8 CYS 37 HA 0.01 0.30 0.74 -0.75 4.58 4.88 2curA8 CYS 37 HB2 0.01 0.10 0.08 -0.04 2.97 3.12 2curA8 CYS 37 HB3 0.03 0.02 0.01 -0.04 2.97 2.99 2curA8 SER 38 H -0.03 -0.17 -0.19 -0.55 8.46 7.51 2curA8 SER 38 HA -0.04 0.24 0.24 -0.75 4.49 4.17 2curA8 SER 38 HB2 -0.01 0.22 -0.18 -0.04 3.95 3.95 2curA8 SER 38 HB3 -0.00 -0.01 0.20 -0.04 3.93 4.07 2curA8 LYS 39 H -0.04 -0.15 0.04 -0.55 8.42 7.71 2curA8 LYS 39 HA -0.01 0.28 0.71 -0.75 4.32 4.55 2curA8 LYS 39 HB2 0.00 0.06 -0.04 -0.04 1.87 1.85 2curA8 LYS 39 HB3 -0.02 -0.18 0.05 -0.04 1.79 1.60 2curA8 LYS 39 HG2 -0.00 0.05 -0.33 -0.04 1.46 1.13 2curA8 LYS 39 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 2curA8 LYS 39 HD2 0.02 0.09 -0.03 -0.04 1.69 1.73 2curA8 LYS 39 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 2curA8 LYS 39 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 2curA8 LYS 39 HE3 0.03 -0.18 -0.02 -0.04 2.99 2.77 2curA8 LYS 40 H -0.00 0.19 0.12 -0.55 8.42 8.18 2curA8 LYS 40 HA -0.01 0.17 0.50 -0.75 4.32 4.22 2curA8 LYS 40 HB2 0.02 0.02 0.24 -0.04 1.87 2.12 2curA8 LYS 40 HB3 0.04 -0.00 0.12 -0.04 1.79 1.91 2curA8 LYS 40 HG2 0.03 0.00 0.04 -0.04 1.46 1.49 2curA8 LYS 40 HG3 0.03 0.09 0.00 -0.04 1.46 1.54 2curA8 LYS 40 HD2 0.01 0.02 0.13 -0.04 1.69 1.80 2curA8 LYS 40 HD3 0.02 -0.02 0.13 -0.04 1.68 1.76 2curA8 LYS 40 HE2 0.02 0.01 0.05 -0.04 2.99 3.02 2curA8 LYS 40 HE3 0.02 -0.01 0.03 -0.04 2.99 2.98 2curA8 LEU 41 H -0.18 0.42 0.32 -0.55 8.37 8.38 2curA8 LEU 41 HA -0.05 -0.03 0.24 -0.75 4.35 3.76 2curA8 LEU 41 HB2 -0.84 0.16 0.08 -0.04 1.64 1.00 2curA8 LEU 41 HB3 -0.64 0.01 0.01 -0.04 1.64 0.99 2curA8 LEU 41 HG -0.42 0.04 0.19 -0.04 1.64 1.41 2curA8 LEU 41 HD13 -1.17 -0.01 -0.21 -0.04 0.93 -0.49 2curA8 LEU 41 HD23 -0.12 -0.04 -0.08 -0.04 0.89 0.61 2curA8 ALA 42 H 0.07 -0.03 -0.69 -0.55 8.40 7.20 2curA8 ALA 42 HA 0.16 -0.02 0.33 -0.75 4.34 4.06 2curA8 ALA 42 HB3 0.08 0.00 0.03 -0.04 1.41 1.48 2curA8 GLY 43 H 0.13 0.10 0.18 -0.55 8.43 8.30 2curA8 GLY 43 HA2 0.07 -0.03 0.40 -0.51 4.01 3.94 2curA8 GLY 43 HA3 0.06 0.09 0.52 -0.51 4.01 4.17 2curA8 GLN 44 H 0.08 0.37 -1.09 -0.55 8.47 7.28 2curA8 GLN 44 HA 0.05 -0.00 0.55 -0.75 4.36 4.20 2curA8 GLN 44 HB2 0.06 -0.03 -0.03 -0.04 2.15 2.11 2curA8 GLN 44 HB3 0.05 -0.12 0.03 -0.04 2.02 1.95 2curA8 GLN 44 HG2 0.04 0.28 0.01 -0.04 2.40 2.68 2curA8 GLN 44 HG3 0.03 -0.10 -0.02 -0.04 2.39 2.26 2curA8 GLN 44 HE21 0.03 0.11 -0.04 -0.04 6.97 7.03 2curA8 GLN 44 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.60 2curA8 ARG 45 H 0.04 0.08 0.20 -0.55 8.46 8.22 2curA8 ARG 45 HA -0.05 0.11 0.45 -0.75 4.34 4.10 2curA8 ARG 45 HB2 -0.01 -0.05 0.19 -0.04 1.90 1.99 2curA8 ARG 45 HB3 -0.06 0.01 0.02 -0.04 1.80 1.73 2curA8 ARG 45 HG2 -0.06 0.01 0.06 -0.04 1.67 1.64 2curA8 ARG 45 HG3 -0.09 0.04 0.09 -0.04 1.67 1.67 2curA8 ARG 45 HD2 -0.02 0.03 0.06 -0.04 3.22 3.24 2curA8 ARG 45 HD3 -0.00 0.03 0.12 -0.04 3.22 3.33 2curA8 PHE 46 H -0.40 0.28 0.27 -0.55 8.34 7.93 2curA8 PHE 46 HA -0.04 -0.01 0.77 -0.75 4.62 4.58 2curA8 PHE 46 HB2 -0.11 -0.04 -0.04 -0.04 3.15 2.92 2curA8 PHE 46 HB3 -0.11 0.05 -0.19 -0.04 3.06 2.77 2curA8 PHE 46 HD2 -0.11 0.20 -0.25 -0.04 7.28 7.08 2curA8 PHE 46 HE2 -0.04 0.00 -0.11 -0.04 7.38 7.19 2curA8 PHE 46 HZ 0.09 -0.01 -0.06 -0.04 7.32 7.30 2curA8 THR 47 H 0.18 0.58 0.29 -0.55 8.28 8.78 2curA8 THR 47 HA -0.16 0.20 1.00 -0.75 4.39 4.67 2curA8 THR 47 HB -0.22 -0.03 0.09 -0.04 4.32 4.12 2curA8 THR 47 HG23 -0.28 0.00 -0.10 -0.04 1.22 0.79 2curA8 ALA 48 H 0.04 0.21 0.12 -0.55 8.40 8.22 2curA8 ALA 48 HA 0.42 0.09 0.77 -0.75 4.34 4.87 2curA8 ALA 48 HB3 0.22 0.02 0.01 -0.04 1.41 1.61 2curA8 VAL 49 H 0.28 0.44 0.17 -0.55 8.24 8.58 2curA8 VAL 49 HA 0.14 0.14 0.92 -0.75 4.13 4.58 2curA8 VAL 49 HB 0.20 0.19 0.22 -0.04 2.12 2.70 2curA8 VAL 49 HG13 0.06 -0.01 -0.00 -0.04 0.97 0.97 2curA8 VAL 49 HG23 0.26 -0.02 -0.20 -0.04 0.95 0.96 2curA8 GLU 50 H 0.08 0.18 0.11 -0.55 8.60 8.43 2curA8 GLU 50 HA 0.06 0.06 0.26 -0.75 4.29 3.91 2curA8 GLU 50 HB2 0.04 0.05 0.03 -0.04 2.09 2.17 2curA8 GLU 50 HB3 0.05 0.01 0.12 -0.04 1.99 2.13 2curA8 GLU 50 HG2 0.05 -0.09 0.06 -0.04 2.34 2.32 2curA8 GLU 50 HG3 0.03 0.06 -0.12 -0.04 2.34 2.27 2curA8 ASP 51 H 0.04 -0.11 -0.63 -0.55 8.40 7.16 2curA8 ASP 51 HA -0.01 0.08 0.50 -0.75 4.63 4.44 2curA8 ASP 51 HB2 0.01 -0.02 0.05 -0.04 2.71 2.72 2curA8 ASP 51 HB3 0.04 -0.09 0.10 -0.04 2.70 2.70 2curA8 GLN 52 H 0.06 0.04 0.11 -0.55 8.47 8.14 2curA8 GLN 52 HA -0.43 0.17 0.56 -0.75 4.36 3.91 2curA8 GLN 52 HB2 -0.20 -0.04 -0.03 -0.04 2.15 1.84 2curA8 GLN 52 HB3 -0.39 -0.11 0.22 -0.04 2.02 1.70 2curA8 GLN 52 HG2 -0.18 0.10 0.12 -0.04 2.40 2.39 2curA8 GLN 52 HG3 -0.09 -0.07 -0.69 -0.04 2.39 1.50 2curA8 GLN 52 HE21 -0.03 -0.03 -0.07 -0.04 6.97 6.80 2curA8 GLN 52 HE22 -0.04 0.01 0.00 -0.04 7.69 7.62 2curA8 TYR 53 H -0.54 0.17 0.19 -0.55 8.29 7.55 2curA8 TYR 53 HA 0.02 0.23 0.95 -0.75 4.56 5.01 2curA8 TYR 53 HB2 -0.40 -0.01 -0.02 -0.04 3.06 2.59 2curA8 TYR 53 HB3 -0.29 -0.01 0.00 -0.04 2.98 2.64 2curA8 TYR 53 HD2 -0.29 0.00 -0.09 -0.04 7.15 6.74 2curA8 TYR 53 HE2 -0.32 0.02 -0.12 -0.04 6.85 6.39 2curA8 TYR 54 H 0.28 0.53 0.30 -0.55 8.29 8.85 2curA8 TYR 54 HA 0.02 -0.05 0.84 -0.75 4.56 4.61 2curA8 TYR 54 HB2 0.27 0.06 0.08 -0.04 3.06 3.43 2curA8 TYR 54 HB3 0.10 -0.09 0.03 -0.04 2.98 2.98 2curA8 TYR 54 HD2 -0.02 -0.03 -0.22 -0.04 7.15 6.85 2curA8 TYR 54 HE2 -0.17 0.01 -0.13 -0.04 6.85 6.53 2curA8 CYS 55 H 0.08 0.05 0.22 -0.55 8.50 8.30 2curA8 CYS 55 HA 0.11 0.25 0.58 -0.75 4.58 4.77 2curA8 CYS 55 HB2 0.05 0.16 0.13 -0.04 2.97 3.26 2curA8 CYS 55 HB3 -0.00 0.01 0.17 -0.04 2.97 3.11 2curA8 VAL 56 H 0.10 0.75 0.36 -0.55 8.24 8.90 2curA8 VAL 56 HA 0.09 0.05 0.33 -0.75 4.13 3.84 2curA8 VAL 56 HB 0.02 0.02 -0.06 -0.04 2.12 2.05 2curA8 VAL 56 HG13 0.04 -0.06 0.06 -0.04 0.97 0.98 2curA8 VAL 56 HG23 0.03 0.00 -0.00 -0.04 0.95 0.94 2curA8 ASP 57 H 0.08 -0.01 -0.50 -0.55 8.40 7.42 2curA8 ASP 57 HA 0.06 0.20 0.51 -0.75 4.63 4.65 2curA8 ASP 57 HB2 0.05 -0.11 0.03 -0.04 2.71 2.64 2curA8 ASP 57 HB3 0.05 0.06 -0.04 -0.04 2.70 2.73 2curA8 CYS 58 H 0.13 0.22 -0.22 -0.55 8.50 8.08 2curA8 CYS 58 HA 0.11 0.23 0.75 -0.75 4.58 4.91 2curA8 CYS 58 HB2 0.19 -0.11 0.20 -0.04 2.97 3.22 2curA8 CYS 58 HB3 0.22 0.09 -0.00 -0.04 2.97 3.24 2curA8 TYR 59 H 0.27 0.63 0.03 -0.55 8.29 8.67 2curA8 TYR 59 HA 0.03 0.04 0.30 -0.75 4.56 4.17 2curA8 TYR 59 HB2 0.10 0.05 -0.05 -0.04 3.06 3.12 2curA8 TYR 59 HB3 0.06 0.02 -0.04 -0.04 2.98 2.98 2curA8 TYR 59 HD2 0.04 0.01 -0.16 -0.04 7.15 7.00 2curA8 TYR 59 HE2 0.02 0.02 -0.09 -0.04 6.85 6.76 2curA8 LYS 60 H 0.20 0.21 -0.48 -0.55 8.42 7.80 2curA8 LYS 60 HA 0.14 0.04 0.33 -0.75 4.32 4.08 2curA8 LYS 60 HB2 0.07 -0.01 0.02 -0.04 1.87 1.91 2curA8 LYS 60 HB3 0.11 0.08 0.09 -0.04 1.79 2.03 2curA8 LYS 60 HG2 0.09 -0.09 -0.25 -0.04 1.46 1.17 2curA8 LYS 60 HG3 0.05 0.02 -0.23 -0.04 1.46 1.26 2curA8 LYS 60 HD2 0.06 0.09 0.07 -0.04 1.69 1.87 2curA8 LYS 60 HD3 0.05 -0.04 0.10 -0.04 1.68 1.74 2curA8 LYS 60 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 2curA8 LYS 60 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 2curA8 ASN 61 H 0.09 0.16 -0.44 -0.55 8.53 7.79 2curA8 ASN 61 HA 0.02 0.06 0.50 -0.75 4.76 4.59 2curA8 ASN 61 HB2 0.07 0.03 0.26 -0.04 2.88 3.20 2curA8 ASN 61 HB3 0.05 -0.01 -0.00 -0.04 2.79 2.78 2curA8 ASN 61 HD21 0.06 0.05 0.18 -0.04 7.03 7.27 2curA8 ASN 61 HD22 0.04 -0.08 0.06 -0.04 7.74 7.71 2curA8 PHE 62 H 0.11 0.55 -0.00 -0.55 8.34 8.44 2curA8 PHE 62 HA -0.10 0.03 0.35 -0.75 4.62 4.15 2curA8 PHE 62 HB2 -0.19 -0.09 0.01 -0.04 3.15 2.83 2curA8 PHE 62 HB3 -0.36 -0.03 0.08 -0.04 3.06 2.71 2curA8 PHE 62 HD2 -0.33 -0.01 -0.10 -0.04 7.28 6.80 2curA8 PHE 62 HE2 -0.18 -0.02 -0.06 -0.04 7.38 7.07 2curA8 PHE 62 HZ -0.14 -0.02 -0.05 -0.04 7.32 7.07 2curA8 VAL 63 H -0.07 0.55 -0.10 -0.55 8.24 8.08 2curA8 VAL 63 HA -0.30 0.00 0.37 -0.75 4.13 3.45 2curA8 VAL 63 HB -0.05 -0.06 -0.01 -0.04 2.12 1.95 2curA8 VAL 63 HG13 -0.34 -0.06 -0.02 -0.04 0.97 0.52 2curA8 VAL 63 HG23 0.04 -0.03 -0.01 -0.04 0.95 0.91 2curA8 SER 64 H -0.06 0.29 -0.34 -0.55 8.46 7.81 2curA8 SER 64 HA -0.06 -0.04 0.56 -0.75 4.49 4.20 2curA8 SER 64 HB2 -0.01 -0.09 0.12 -0.04 3.95 3.93 2curA8 SER 64 HB3 -0.02 0.13 0.25 -0.04 3.93 4.25 2curA8 GLY 65 H -0.06 0.08 0.04 -0.55 8.43 7.94 2curA8 GLY 65 HA2 -0.06 -0.03 0.49 -0.51 4.01 3.91 2curA8 GLY 65 HA3 -0.10 0.18 0.37 -0.51 4.01 3.95 2curA8 PRO 66 HA -0.03 0.12 0.44 -0.51 4.44 4.46 2curA8 PRO 66 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.24 2curA8 PRO 66 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 2curA8 PRO 66 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.02 2curA8 PRO 66 HG3 -0.02 0.05 0.06 -0.04 2.03 2.08 2curA8 PRO 66 HD2 -0.03 0.11 0.18 -0.04 3.68 3.90 2curA8 PRO 66 HD3 -0.03 0.13 0.10 -0.04 3.65 3.81 2curA8 SER 67 H -0.03 -0.02 -0.19 -0.55 8.46 7.67 2curA8 SER 67 HA -0.03 0.24 0.87 -0.75 4.49 4.82 2curA8 SER 67 HB2 -0.02 0.00 -0.03 -0.04 3.95 3.86 2curA8 SER 67 HB3 -0.02 0.02 -0.04 -0.04 3.93 3.85 2curA8 SER 68 H -0.04 -0.04 0.01 -0.55 8.46 7.84 2curA8 SER 68 HA -0.04 -0.04 0.36 -0.75 4.49 4.01 2curA8 SER 68 HB2 -0.08 0.03 0.02 -0.04 3.95 3.88 2curA8 SER 68 HB3 -0.05 -0.03 0.12 -0.04 3.93 3.93 2curA8 GLY 69 H -0.04 0.07 0.18 -0.55 8.43 8.09 2curA8 GLY 69 HA2 -0.05 0.15 0.16 -0.51 4.01 3.76 2curA8 GLY 69 HA3 -0.04 -0.02 0.22 -0.51 4.01 3.65