============================================================================= 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 -3.100 -7.458 -8.228 -99.200 -91.000 TRP 27 1.040 1.814 -7.944 -5.487 -99.200 -91.000 TRP6 27 1.020 2.742 -5.985 -6.416 -99.200 -91.000 HIS 28 0.900 6.293 -7.139 1.317 -99.200 -91.000 PHE 32 1.000 -2.497 -3.817 -4.135 -99.200 -91.000 PHE 46 1.000 -6.658 -1.552 -6.760 -99.200 -91.000 TYR 53 0.840 -0.586 -2.376 -10.472 -99.200 -91.000 TYR 54 0.840 -0.790 5.854 -12.651 -99.200 -91.000 TYR 59 0.840 -8.478 6.484 -13.192 -99.200 -91.000 PHE 62 1.000 -2.842 9.807 -16.836 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2curA9 GLY 1 HA2 -0.01 -0.02 0.14 -0.51 4.01 3.61 2curA9 GLY 1 HA3 -0.01 -0.03 0.20 -0.51 4.01 3.66 2curA9 SER 2 H -0.01 0.16 0.07 -0.55 8.46 8.13 2curA9 SER 2 HA -0.01 0.14 0.94 -0.75 4.49 4.81 2curA9 SER 2 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.98 2curA9 SER 2 HB3 -0.00 0.03 -0.00 -0.04 3.93 3.90 2curA9 SER 3 H -0.01 0.16 0.14 -0.55 8.46 8.20 2curA9 SER 3 HA -0.01 0.13 0.65 -0.75 4.49 4.50 2curA9 SER 3 HB2 -0.01 0.06 0.03 -0.04 3.95 3.99 2curA9 SER 3 HB3 -0.01 0.02 0.03 -0.04 3.93 3.92 2curA9 GLY 4 H -0.01 0.21 0.04 -0.55 8.43 8.13 2curA9 GLY 4 HA2 -0.00 0.16 0.67 -0.51 4.01 4.33 2curA9 GLY 4 HA3 -0.00 -0.07 0.33 -0.51 4.01 3.76 2curA9 SER 5 H -0.00 0.08 0.10 -0.55 8.46 8.09 2curA9 SER 5 HA -0.00 0.03 0.37 -0.75 4.49 4.13 2curA9 SER 5 HB2 0.01 -0.07 0.08 -0.04 3.95 3.93 2curA9 SER 5 HB3 0.00 -0.04 0.09 -0.04 3.93 3.95 2curA9 SER 6 H -0.00 0.07 0.17 -0.55 8.46 8.15 2curA9 SER 6 HA -0.02 0.11 0.37 -0.75 4.49 4.20 2curA9 SER 6 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.05 2curA9 SER 6 HB3 -0.00 -0.15 0.14 -0.04 3.93 3.87 2curA9 GLY 7 H 0.00 -0.15 -0.30 -0.55 8.43 7.44 2curA9 GLY 7 HA2 0.05 -0.19 0.07 -0.51 4.01 3.43 2curA9 GLY 7 HA3 -0.01 0.09 -0.22 -0.51 4.01 3.36 2curA9 CYS 8 H -0.08 0.39 0.09 -0.55 8.50 8.35 2curA9 CYS 8 HA -0.22 0.24 0.35 -0.75 4.58 4.20 2curA9 CYS 8 HB2 -0.60 0.00 0.22 -0.04 2.97 2.56 2curA9 CYS 8 HB3 -0.70 0.02 -0.04 -0.04 2.97 2.21 2curA9 VAL 9 H -0.76 0.22 0.29 -0.55 8.24 7.44 2curA9 VAL 9 HA -0.26 0.30 0.82 -0.75 4.13 4.23 2curA9 VAL 9 HB -0.23 0.04 0.10 -0.04 2.12 1.99 2curA9 VAL 9 HG13 -0.15 0.01 -0.03 -0.04 0.97 0.75 2curA9 VAL 9 HG23 -0.87 -0.03 -0.00 -0.04 0.95 0.00 2curA9 LYS 10 H -0.79 -0.12 0.10 -0.55 8.42 7.06 2curA9 LYS 10 HA -0.34 0.23 0.55 -0.75 4.32 4.00 2curA9 LYS 10 HB2 -0.65 0.08 0.15 -0.04 1.87 1.40 2curA9 LYS 10 HB3 -0.40 -0.28 0.25 -0.04 1.79 1.31 2curA9 LYS 10 HG2 -0.02 -0.11 0.08 -0.04 1.46 1.37 2curA9 LYS 10 HG3 -0.11 0.09 -0.25 -0.04 1.46 1.15 2curA9 LYS 10 HD2 -0.04 0.05 0.03 -0.04 1.69 1.69 2curA9 LYS 10 HD3 0.14 0.03 0.08 -0.04 1.68 1.88 2curA9 LYS 10 HE2 0.09 0.02 0.11 -0.04 2.99 3.17 2curA9 LYS 10 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2curA9 CYS 11 H -0.32 -0.06 0.06 -0.55 8.50 7.63 2curA9 CYS 11 HA -0.11 0.26 0.59 -0.75 4.58 4.56 2curA9 CYS 11 HB2 -0.05 0.10 0.04 -0.04 2.97 3.01 2curA9 CYS 11 HB3 -0.08 -0.03 0.03 -0.04 2.97 2.86 2curA9 ASN 12 H -0.27 -0.20 -0.57 -0.55 8.53 6.95 2curA9 ASN 12 HA -0.16 0.45 0.11 -0.75 4.76 4.41 2curA9 ASN 12 HB2 -0.08 0.18 0.10 -0.04 2.88 3.04 2curA9 ASN 12 HB3 -0.08 0.03 0.10 -0.04 2.79 2.79 2curA9 ASN 12 HD21 -0.07 -0.02 -0.03 -0.04 7.03 6.87 2curA9 ASN 12 HD22 -0.09 0.01 -0.05 -0.04 7.74 7.57 2curA9 LYS 13 H -0.16 -0.11 -0.05 -0.55 8.42 7.54 2curA9 LYS 13 HA 0.01 0.28 0.85 -0.75 4.32 4.70 2curA9 LYS 13 HB2 0.17 -0.17 -0.07 -0.04 1.87 1.76 2curA9 LYS 13 HB3 0.11 0.05 -0.03 -0.04 1.79 1.88 2curA9 LYS 13 HG2 -0.01 0.26 -0.63 -0.04 1.46 1.03 2curA9 LYS 13 HG3 0.03 -0.07 -0.15 -0.04 1.46 1.23 2curA9 LYS 13 HD2 0.01 -0.03 0.06 -0.04 1.69 1.70 2curA9 LYS 13 HD3 0.00 0.08 -0.03 -0.04 1.68 1.70 2curA9 LYS 13 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.91 2curA9 LYS 13 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 2curA9 ALA 14 H 0.03 0.20 0.07 -0.55 8.40 8.16 2curA9 ALA 14 HA 0.04 -0.06 0.31 -0.75 4.34 3.88 2curA9 ALA 14 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2curA9 ILE 15 H 0.05 0.07 0.17 -0.55 8.25 7.99 2curA9 ILE 15 HA -0.16 0.07 0.76 -0.75 4.18 4.09 2curA9 ILE 15 HB 0.04 0.02 0.13 -0.04 1.89 2.03 2curA9 ILE 15 HG12 0.37 -0.02 -0.09 -0.04 1.49 1.71 2curA9 ILE 15 HG13 0.19 -0.06 -0.08 -0.04 1.21 1.23 2curA9 ILE 15 HG23 -0.00 0.02 0.04 -0.04 0.93 0.94 2curA9 ILE 15 HD13 0.11 0.01 -0.11 -0.04 0.88 0.84 2curA9 THR 16 H -0.16 0.06 0.15 -0.55 8.28 7.79 2curA9 THR 16 HA -0.04 0.15 0.35 -0.75 4.39 4.09 2curA9 THR 16 HB -0.04 -0.02 0.10 -0.04 4.32 4.32 2curA9 THR 16 HG23 -0.08 0.03 0.04 -0.04 1.22 1.17 2curA9 SER 17 H -0.02 0.17 0.08 -0.55 8.46 8.15 2curA9 SER 17 HA -0.01 0.16 0.53 -0.75 4.49 4.42 2curA9 SER 17 HB2 -0.01 0.04 0.22 -0.04 3.95 4.17 2curA9 SER 17 HB3 -0.01 0.02 0.12 -0.04 3.93 4.02 2curA9 GLY 18 H -0.02 0.21 -0.98 -0.55 8.43 7.08 2curA9 GLY 18 HA2 -0.01 0.12 0.33 -0.51 4.01 3.94 2curA9 GLY 18 HA3 -0.01 0.05 0.36 -0.51 4.01 3.90 2curA9 GLY 19 H -0.01 0.16 0.01 -0.55 8.43 8.04 2curA9 GLY 19 HA2 -0.01 0.09 0.65 -0.51 4.01 4.23 2curA9 GLY 19 HA3 0.00 -0.00 0.44 -0.51 4.01 3.93 2curA9 ILE 20 H 0.06 0.36 0.25 -0.55 8.25 8.37 2curA9 ILE 20 HA -0.02 0.17 0.75 -0.75 4.18 4.33 2curA9 ILE 20 HB -0.15 0.04 -0.06 -0.04 1.89 1.68 2curA9 ILE 20 HG12 0.02 -0.12 -0.28 -0.04 1.49 1.07 2curA9 ILE 20 HG13 0.02 0.01 -0.18 -0.04 1.21 1.02 2curA9 ILE 20 HG23 -0.03 0.06 -0.19 -0.04 0.93 0.73 2curA9 ILE 20 HD13 -0.41 0.01 -0.21 -0.04 0.88 0.24 2curA9 THR 21 H -0.03 0.21 0.12 -0.55 8.28 8.03 2curA9 THR 21 HA 0.12 0.29 1.04 -0.75 4.39 5.09 2curA9 THR 21 HB 0.00 -0.01 0.06 -0.04 4.32 4.34 2curA9 THR 21 HG23 0.07 0.01 -0.26 -0.04 1.22 0.99 2curA9 TYR 22 H 0.25 0.77 0.26 -0.55 8.29 9.03 2curA9 TYR 22 HA -0.19 0.15 0.96 -0.75 4.56 4.73 2curA9 TYR 22 HB2 -0.75 -0.00 -0.09 -0.04 3.06 2.17 2curA9 TYR 22 HB3 -0.63 0.04 0.05 -0.04 2.98 2.40 2curA9 TYR 22 HD2 -0.11 0.00 -0.21 -0.04 7.15 6.78 2curA9 TYR 22 HE2 0.03 0.02 -0.10 -0.04 6.85 6.76 2curA9 GLN 23 H -0.45 0.19 0.11 -0.55 8.47 7.78 2curA9 GLN 23 HA -0.20 0.04 0.30 -0.75 4.36 3.74 2curA9 GLN 23 HB2 -0.14 0.03 -0.38 -0.04 2.15 1.62 2curA9 GLN 23 HB3 0.00 0.07 0.19 -0.04 2.02 2.24 2curA9 GLN 23 HG2 -0.18 0.03 -0.04 -0.04 2.40 2.17 2curA9 GLN 23 HG3 -0.16 0.03 0.03 -0.04 2.39 2.26 2curA9 GLN 23 HE21 -0.59 0.03 -0.05 -0.04 6.97 6.32 2curA9 GLN 23 HE22 -0.61 -0.00 -0.01 -0.04 7.69 7.03 2curA9 ASP 24 H -0.03 0.01 -0.44 -0.55 8.40 7.40 2curA9 ASP 24 HA 0.03 -0.04 0.15 -0.75 4.63 4.02 2curA9 ASP 24 HB2 0.04 0.30 0.19 -0.04 2.71 3.20 2curA9 ASP 24 HB3 0.03 -0.02 0.15 -0.04 2.70 2.82 2curA9 GLN 25 H 0.17 0.01 -0.36 -0.55 8.47 7.73 2curA9 GLN 25 HA 0.15 0.23 0.84 -0.75 4.36 4.82 2curA9 GLN 25 HB2 0.60 0.10 0.04 -0.04 2.15 2.84 2curA9 GLN 25 HB3 0.36 -0.02 -0.02 -0.04 2.02 2.29 2curA9 GLN 25 HG2 0.17 0.13 -0.21 -0.04 2.40 2.45 2curA9 GLN 25 HG3 0.26 0.15 -0.30 -0.04 2.39 2.47 2curA9 GLN 25 HE21 0.12 0.03 0.01 -0.04 6.97 7.09 2curA9 GLN 25 HE22 0.14 -0.03 -0.01 -0.04 7.69 7.76 2curA9 PRO 26 HA 0.13 0.04 0.49 -0.51 4.44 4.58 2curA9 PRO 26 HB2 -0.01 -0.06 -0.20 -0.04 2.28 1.96 2curA9 PRO 26 HB3 0.04 0.00 -0.00 -0.04 2.02 2.01 2curA9 PRO 26 HG2 -0.10 -0.02 0.12 -0.04 2.03 1.99 2curA9 PRO 26 HG3 -0.01 0.11 0.03 -0.04 2.03 2.11 2curA9 PRO 26 HD2 0.05 0.14 0.20 -0.04 3.68 4.03 2curA9 PRO 26 HD3 0.06 0.17 0.12 -0.04 3.65 3.96 2curA9 TRP 27 H 0.26 0.52 0.48 -0.55 7.97 8.68 2curA9 TRP 27 HA -0.01 -0.01 0.95 -0.75 4.62 4.80 2curA9 TRP 27 HB2 -0.07 0.08 0.02 -0.04 3.23 3.21 2curA9 TRP 27 HB3 0.02 -0.00 0.03 -0.04 3.23 3.23 2curA9 TRP 27 HD1 0.07 0.13 -0.50 -0.04 7.22 6.88 2curA9 TRP 27 HE1 0.08 0.09 -0.11 -0.04 10.20 10.22 2curA9 TRP 27 HE3 0.12 -0.13 -0.26 -0.04 7.59 7.27 2curA9 TRP 27 HZ2 0.03 0.06 -0.06 -0.04 7.44 7.44 2curA9 TRP 27 HZ3 0.03 0.30 -0.01 -0.04 7.13 7.41 2curA9 TRP 27 HH2 0.05 0.06 -0.02 -0.04 7.19 7.24 2curA9 HIS 28 H 0.34 0.11 0.21 -0.55 8.41 8.51 2curA9 HIS 28 HA 0.08 0.24 1.02 -0.75 4.63 5.22 2curA9 HIS 28 HB2 0.08 -0.09 0.18 -0.04 3.26 3.39 2curA9 HIS 28 HB3 0.06 -0.03 0.18 -0.04 3.20 3.37 2curA9 HIS 28 HD2 0.02 0.11 -0.61 -0.04 6.97 6.44 2curA9 HIS 28 HE1 -0.03 0.08 -0.12 -0.04 7.75 7.64 2curA9 ALA 29 H 0.11 0.22 0.20 -0.55 8.40 8.38 2curA9 ALA 29 HA 0.14 0.13 0.40 -0.75 4.34 4.26 2curA9 ALA 29 HB3 0.05 0.05 0.09 -0.04 1.41 1.56 2curA9 ASP 30 H 0.15 -0.00 -0.12 -0.55 8.40 7.87 2curA9 ASP 30 HA 0.08 0.23 0.56 -0.75 4.63 4.75 2curA9 ASP 30 HB2 0.06 0.12 0.04 -0.04 2.71 2.89 2curA9 ASP 30 HB3 0.07 -0.02 0.06 -0.04 2.70 2.77 2curA9 CYS 31 H 0.22 -0.12 -0.21 -0.55 8.50 7.84 2curA9 CYS 31 HA 0.13 0.22 0.52 -0.75 4.58 4.70 2curA9 CYS 31 HB2 0.20 -0.22 0.20 -0.04 2.97 3.11 2curA9 CYS 31 HB3 0.07 0.06 0.14 -0.04 2.97 3.20 2curA9 PHE 32 H 0.36 0.32 -0.35 -0.55 8.34 8.12 2curA9 PHE 32 HA -0.05 0.13 0.51 -0.75 4.62 4.46 2curA9 PHE 32 HB2 0.10 -0.01 0.04 -0.04 3.15 3.24 2curA9 PHE 32 HB3 -0.04 -0.01 0.07 -0.04 3.06 3.04 2curA9 PHE 32 HD2 -0.67 -0.07 -0.00 -0.04 7.28 6.49 2curA9 PHE 32 HE2 -0.91 0.02 -0.13 -0.04 7.38 6.32 2curA9 PHE 32 HZ -0.48 0.02 -0.09 -0.04 7.32 6.72 2curA9 VAL 33 H 0.06 0.19 -1.13 -0.55 8.24 6.81 2curA9 VAL 33 HA -0.16 0.08 0.86 -0.75 4.13 4.15 2curA9 VAL 33 HB -0.03 -0.29 -0.18 -0.04 2.12 1.58 2curA9 VAL 33 HG13 0.03 -0.07 -0.35 -0.04 0.97 0.54 2curA9 VAL 33 HG23 0.01 0.03 -0.04 -0.04 0.95 0.91 2curA9 CYS 34 H -0.11 0.12 0.24 -0.55 8.50 8.21 2curA9 CYS 34 HA -0.16 0.18 0.31 -0.75 4.58 4.16 2curA9 CYS 34 HB2 -0.12 0.14 0.23 -0.04 2.97 3.19 2curA9 CYS 34 HB3 -0.06 0.01 0.19 -0.04 2.97 3.07 2curA9 VAL 35 H -0.37 0.48 0.24 -0.55 8.24 8.05 2curA9 VAL 35 HA -0.11 0.23 0.68 -0.75 4.13 4.17 2curA9 VAL 35 HB -0.16 0.05 0.24 -0.04 2.12 2.21 2curA9 VAL 35 HG13 -0.20 0.01 0.07 -0.04 0.97 0.80 2curA9 VAL 35 HG23 -0.52 -0.00 0.07 -0.04 0.95 0.46 2curA9 THR 36 H -0.08 -0.11 -0.69 -0.55 8.28 6.85 2curA9 THR 36 HA 0.01 0.32 0.89 -0.75 4.39 4.85 2curA9 THR 36 HB 0.07 -0.29 0.15 -0.04 4.32 4.21 2curA9 THR 36 HG23 0.10 0.03 -0.08 -0.04 1.22 1.23 2curA9 CYS 37 H 0.02 -0.07 0.13 -0.55 8.50 8.03 2curA9 CYS 37 HA 0.02 0.32 0.81 -0.75 4.58 4.97 2curA9 CYS 37 HB2 0.02 0.10 0.08 -0.04 2.97 3.14 2curA9 CYS 37 HB3 0.04 0.01 0.02 -0.04 2.97 3.00 2curA9 SER 38 H -0.02 -0.18 -0.05 -0.55 8.46 7.66 2curA9 SER 38 HA -0.02 0.24 0.32 -0.75 4.49 4.27 2curA9 SER 38 HB2 -0.00 -0.00 -0.37 -0.04 3.95 3.54 2curA9 SER 38 HB3 0.01 0.11 0.33 -0.04 3.93 4.33 2curA9 LYS 39 H -0.02 -0.16 0.11 -0.55 8.42 7.79 2curA9 LYS 39 HA 0.01 0.27 0.71 -0.75 4.32 4.56 2curA9 LYS 39 HB2 0.02 0.05 -0.01 -0.04 1.87 1.89 2curA9 LYS 39 HB3 0.00 -0.18 0.07 -0.04 1.79 1.64 2curA9 LYS 39 HG2 0.01 0.11 -0.36 -0.04 1.46 1.17 2curA9 LYS 39 HG3 0.02 0.05 0.04 -0.04 1.46 1.53 2curA9 LYS 39 HD2 0.03 0.04 -0.02 -0.04 1.69 1.70 2curA9 LYS 39 HD3 0.03 -0.19 -0.04 -0.04 1.68 1.44 2curA9 LYS 39 HE2 0.04 -0.09 -0.02 -0.04 2.99 2.88 2curA9 LYS 39 HE3 0.03 0.15 -0.09 -0.04 2.99 3.04 2curA9 LYS 40 H 0.01 0.18 0.11 -0.55 8.42 8.16 2curA9 LYS 40 HA 0.01 0.16 0.50 -0.75 4.32 4.23 2curA9 LYS 40 HB2 0.03 -0.01 0.21 -0.04 1.87 2.05 2curA9 LYS 40 HB3 0.04 0.06 0.08 -0.04 1.79 1.93 2curA9 LYS 40 HG2 0.04 0.10 -0.03 -0.04 1.46 1.53 2curA9 LYS 40 HG3 0.03 -0.01 0.06 -0.04 1.46 1.50 2curA9 LYS 40 HD2 0.04 0.02 0.01 -0.04 1.69 1.71 2curA9 LYS 40 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.60 2curA9 LYS 40 HE2 0.02 0.00 0.03 -0.04 2.99 3.01 2curA9 LYS 40 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 2curA9 LEU 41 H -0.12 0.38 0.27 -0.55 8.37 8.35 2curA9 LEU 41 HA -0.08 -0.02 0.28 -0.75 4.35 3.77 2curA9 LEU 41 HB2 -0.83 0.18 0.17 -0.04 1.64 1.13 2curA9 LEU 41 HB3 -0.89 -0.03 -0.04 -0.04 1.64 0.64 2curA9 LEU 41 HG -0.36 0.01 0.23 -0.04 1.64 1.48 2curA9 LEU 41 HD13 -1.07 -0.03 -0.28 -0.04 0.93 -0.49 2curA9 LEU 41 HD23 -0.12 -0.05 -0.10 -0.04 0.89 0.57 2curA9 ALA 42 H 0.18 0.08 -0.18 -0.55 8.40 7.94 2curA9 ALA 42 HA 0.16 -0.02 0.32 -0.75 4.34 4.04 2curA9 ALA 42 HB3 0.08 0.00 0.02 -0.04 1.41 1.47 2curA9 GLY 43 H 0.11 0.09 0.14 -0.55 8.43 8.23 2curA9 GLY 43 HA2 0.06 -0.04 0.40 -0.51 4.01 3.92 2curA9 GLY 43 HA3 0.05 0.13 0.67 -0.51 4.01 4.35 2curA9 GLN 44 H 0.08 0.48 -0.66 -0.55 8.47 7.83 2curA9 GLN 44 HA 0.06 0.04 0.78 -0.75 4.36 4.49 2curA9 GLN 44 HB2 0.05 -0.03 0.05 -0.04 2.15 2.18 2curA9 GLN 44 HB3 0.06 0.17 0.08 -0.04 2.02 2.28 2curA9 GLN 44 HG2 0.05 -0.16 -0.03 -0.04 2.40 2.23 2curA9 GLN 44 HG3 0.08 0.23 -0.11 -0.04 2.39 2.54 2curA9 GLN 44 HE21 0.04 -0.06 0.22 -0.04 6.97 7.13 2curA9 GLN 44 HE22 0.03 0.02 0.07 -0.04 7.69 7.77 2curA9 ARG 45 H 0.06 0.08 0.19 -0.55 8.46 8.23 2curA9 ARG 45 HA 0.06 0.09 0.42 -0.75 4.34 4.15 2curA9 ARG 45 HB2 0.00 -0.07 0.15 -0.04 1.90 1.95 2curA9 ARG 45 HB3 -0.06 0.03 0.06 -0.04 1.80 1.79 2curA9 ARG 45 HG2 0.01 0.03 0.11 -0.04 1.67 1.77 2curA9 ARG 45 HG3 -0.02 0.01 0.07 -0.04 1.67 1.69 2curA9 ARG 45 HD2 -0.08 0.01 0.04 -0.04 3.22 3.15 2curA9 ARG 45 HD3 -0.09 -0.00 0.08 -0.04 3.22 3.18 2curA9 PHE 46 H -0.24 0.28 0.26 -0.55 8.34 8.09 2curA9 PHE 46 HA -0.04 -0.00 0.67 -0.75 4.62 4.49 2curA9 PHE 46 HB2 -0.09 -0.06 -0.05 -0.04 3.15 2.91 2curA9 PHE 46 HB3 -0.08 0.12 -0.23 -0.04 3.06 2.84 2curA9 PHE 46 HD2 -0.09 0.14 -0.23 -0.04 7.28 7.05 2curA9 PHE 46 HE2 -0.00 0.00 -0.12 -0.04 7.38 7.22 2curA9 PHE 46 HZ 0.19 -0.01 -0.07 -0.04 7.32 7.38 2curA9 THR 47 H 0.19 0.46 0.22 -0.55 8.28 8.60 2curA9 THR 47 HA -0.15 0.18 0.98 -0.75 4.39 4.65 2curA9 THR 47 HB 0.25 -0.02 0.10 -0.04 4.32 4.61 2curA9 THR 47 HG23 0.14 0.01 -0.14 -0.04 1.22 1.18 2curA9 ALA 48 H 0.02 0.20 0.08 -0.55 8.40 8.16 2curA9 ALA 48 HA 0.38 0.05 0.65 -0.75 4.34 4.67 2curA9 ALA 48 HB3 0.18 0.02 0.03 -0.04 1.41 1.59 2curA9 VAL 49 H 0.28 0.41 0.23 -0.55 8.24 8.60 2curA9 VAL 49 HA 0.12 0.11 0.82 -0.75 4.13 4.43 2curA9 VAL 49 HB 0.17 0.14 0.19 -0.04 2.12 2.58 2curA9 VAL 49 HG13 0.01 -0.07 -0.01 -0.04 0.97 0.86 2curA9 VAL 49 HG23 0.14 0.03 -0.09 -0.04 0.95 0.99 2curA9 GLU 50 H 0.07 0.16 0.12 -0.55 8.60 8.39 2curA9 GLU 50 HA 0.06 0.06 0.26 -0.75 4.29 3.92 2curA9 GLU 50 HB2 0.03 0.05 0.02 -0.04 2.09 2.15 2curA9 GLU 50 HB3 0.04 0.01 0.13 -0.04 1.99 2.13 2curA9 GLU 50 HG2 0.03 -0.08 0.08 -0.04 2.34 2.33 2curA9 GLU 50 HG3 0.02 0.05 -0.05 -0.04 2.34 2.31 2curA9 ASP 51 H 0.02 -0.07 -0.42 -0.55 8.40 7.39 2curA9 ASP 51 HA -0.02 0.06 0.44 -0.75 4.63 4.37 2curA9 ASP 51 HB2 0.04 -0.11 0.11 -0.04 2.71 2.70 2curA9 ASP 51 HB3 -0.00 0.03 0.03 -0.04 2.70 2.72 2curA9 GLN 52 H 0.04 0.03 0.06 -0.55 8.47 8.05 2curA9 GLN 52 HA -0.44 0.20 0.61 -0.75 4.36 3.98 2curA9 GLN 52 HB2 -0.30 -0.04 -0.02 -0.04 2.15 1.75 2curA9 GLN 52 HB3 -0.42 -0.13 0.23 -0.04 2.02 1.65 2curA9 GLN 52 HG2 -0.21 0.12 0.08 -0.04 2.40 2.35 2curA9 GLN 52 HG3 -0.11 -0.10 -0.63 -0.04 2.39 1.51 2curA9 GLN 52 HE21 -0.16 0.02 0.06 -0.04 6.97 6.85 2curA9 GLN 52 HE22 -0.11 0.01 0.05 -0.04 7.69 7.61 2curA9 TYR 53 H -0.57 0.16 0.19 -0.55 8.29 7.52 2curA9 TYR 53 HA -0.00 0.21 0.94 -0.75 4.56 4.94 2curA9 TYR 53 HB2 -0.32 -0.00 -0.02 -0.04 3.06 2.68 2curA9 TYR 53 HB3 -0.19 -0.01 -0.04 -0.04 2.98 2.70 2curA9 TYR 53 HD2 -0.23 0.01 -0.12 -0.04 7.15 6.78 2curA9 TYR 53 HE2 -0.28 0.03 -0.11 -0.04 6.85 6.45 2curA9 TYR 54 H 0.28 0.48 0.25 -0.55 8.29 8.75 2curA9 TYR 54 HA 0.03 -0.04 0.87 -0.75 4.56 4.66 2curA9 TYR 54 HB2 0.14 0.07 0.07 -0.04 3.06 3.31 2curA9 TYR 54 HB3 0.07 -0.07 -0.03 -0.04 2.98 2.91 2curA9 TYR 54 HD2 -0.04 -0.02 -0.16 -0.04 7.15 6.88 2curA9 TYR 54 HE2 -0.15 0.00 -0.12 -0.04 6.85 6.54 2curA9 CYS 55 H 0.10 0.02 0.18 -0.55 8.50 8.25 2curA9 CYS 55 HA 0.12 0.22 0.55 -0.75 4.58 4.72 2curA9 CYS 55 HB2 0.05 0.17 0.07 -0.04 2.97 3.22 2curA9 CYS 55 HB3 0.01 -0.02 0.14 -0.04 2.97 3.06 2curA9 VAL 56 H 0.10 0.63 0.26 -0.55 8.24 8.68 2curA9 VAL 56 HA 0.05 0.05 0.26 -0.75 4.13 3.73 2curA9 VAL 56 HB 0.02 0.08 0.03 -0.04 2.12 2.20 2curA9 VAL 56 HG13 0.05 -0.02 0.03 -0.04 0.97 0.99 2curA9 VAL 56 HG23 0.02 0.01 -0.07 -0.04 0.95 0.86 2curA9 ASP 57 H 0.08 0.05 -0.35 -0.55 8.40 7.63 2curA9 ASP 57 HA 0.07 0.10 0.33 -0.75 4.63 4.38 2curA9 ASP 57 HB2 0.07 -0.14 0.07 -0.04 2.71 2.67 2curA9 ASP 57 HB3 0.06 0.08 -0.02 -0.04 2.70 2.77 2curA9 CYS 58 H 0.12 -0.01 -0.06 -0.55 8.50 8.00 2curA9 CYS 58 HA 0.11 0.07 0.34 -0.75 4.58 4.35 2curA9 CYS 58 HB2 0.22 -0.07 0.14 -0.04 2.97 3.22 2curA9 CYS 58 HB3 0.24 0.09 -0.02 -0.04 2.97 3.23 2curA9 TYR 59 H 0.27 0.47 -0.31 -0.55 8.29 8.17 2curA9 TYR 59 HA 0.02 -0.02 0.26 -0.75 4.56 4.07 2curA9 TYR 59 HB2 0.09 -0.00 -0.17 -0.04 3.06 2.94 2curA9 TYR 59 HB3 0.06 0.15 0.03 -0.04 2.98 3.18 2curA9 TYR 59 HD2 0.05 0.02 -0.16 -0.04 7.15 7.03 2curA9 TYR 59 HE2 0.03 0.01 -0.07 -0.04 6.85 6.77 2curA9 LYS 60 H 0.24 0.54 -0.20 -0.55 8.42 8.45 2curA9 LYS 60 HA 0.15 -0.02 0.39 -0.75 4.32 4.09 2curA9 LYS 60 HB2 0.12 -0.03 0.11 -0.04 1.87 2.03 2curA9 LYS 60 HB3 0.09 0.15 0.15 -0.04 1.79 2.15 2curA9 LYS 60 HG2 0.05 0.01 -0.19 -0.04 1.46 1.29 2curA9 LYS 60 HG3 0.07 -0.03 0.02 -0.04 1.46 1.48 2curA9 LYS 60 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.65 2curA9 LYS 60 HD3 0.05 0.01 -0.03 -0.04 1.68 1.66 2curA9 LYS 60 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.93 2curA9 LYS 60 HE3 0.03 0.01 -0.05 -0.04 2.99 2.93 2curA9 ASN 61 H 0.09 0.40 -0.07 -0.55 8.53 8.40 2curA9 ASN 61 HA 0.02 -0.02 0.38 -0.75 4.76 4.38 2curA9 ASN 61 HB2 0.08 0.01 0.14 -0.04 2.88 3.07 2curA9 ASN 61 HB3 0.04 -0.04 0.02 -0.04 2.79 2.77 2curA9 ASN 61 HD21 0.06 -0.04 -0.05 -0.04 7.03 6.96 2curA9 ASN 61 HD22 0.05 -0.07 -0.14 -0.04 7.74 7.55 2curA9 PHE 62 H 0.10 0.58 -0.17 -0.55 8.34 8.30 2curA9 PHE 62 HA -0.11 0.02 0.43 -0.75 4.62 4.20 2curA9 PHE 62 HB2 -0.24 -0.12 -0.01 -0.04 3.15 2.73 2curA9 PHE 62 HB3 -0.35 0.04 0.11 -0.04 3.06 2.82 2curA9 PHE 62 HD2 -0.31 -0.01 -0.07 -0.04 7.28 6.86 2curA9 PHE 62 HE2 -0.17 -0.03 -0.05 -0.04 7.38 7.09 2curA9 PHE 62 HZ -0.13 -0.03 -0.04 -0.04 7.32 7.08 2curA9 VAL 63 H -0.05 0.64 0.11 -0.55 8.24 8.40 2curA9 VAL 63 HA -0.28 -0.05 0.38 -0.75 4.13 3.42 2curA9 VAL 63 HB -0.06 -0.05 0.01 -0.04 2.12 1.98 2curA9 VAL 63 HG13 -0.38 0.00 0.01 -0.04 0.97 0.57 2curA9 VAL 63 HG23 0.04 0.01 0.06 -0.04 0.95 1.02 2curA9 SER 64 H -0.06 0.47 -0.28 -0.55 8.46 8.04 2curA9 SER 64 HA -0.05 -0.08 0.31 -0.75 4.49 3.93 2curA9 SER 64 HB2 -0.01 0.08 0.12 -0.04 3.95 4.10 2curA9 SER 64 HB3 -0.04 0.11 0.03 -0.04 3.93 4.00 2curA9 GLY 65 H -0.05 -0.04 0.08 -0.55 8.43 7.88 2curA9 GLY 65 HA2 -0.05 -0.04 0.38 -0.51 4.01 3.78 2curA9 GLY 65 HA3 -0.09 0.20 0.66 -0.51 4.01 4.27 2curA9 PRO 66 HA -0.04 0.07 0.46 -0.51 4.44 4.42 2curA9 PRO 66 HB2 -0.03 0.05 -0.00 -0.04 2.28 2.26 2curA9 PRO 66 HB3 -0.03 -0.01 0.11 -0.04 2.02 2.05 2curA9 PRO 66 HG2 -0.04 0.10 0.12 -0.04 2.03 2.17 2curA9 PRO 66 HG3 -0.03 0.02 0.09 -0.04 2.03 2.07 2curA9 PRO 66 HD2 -0.05 0.14 0.20 -0.04 3.68 3.93 2curA9 PRO 66 HD3 -0.03 0.08 0.18 -0.04 3.65 3.83 2curA9 SER 67 H -0.06 0.13 -0.14 -0.55 8.46 7.84 2curA9 SER 67 HA -0.07 0.04 0.43 -0.75 4.49 4.13 2curA9 SER 67 HB2 -0.04 0.16 0.03 -0.04 3.95 4.06 2curA9 SER 67 HB3 -0.04 -0.08 -0.06 -0.04 3.93 3.71 2curA9 SER 68 H -0.11 0.12 0.07 -0.55 8.46 8.00 2curA9 SER 68 HA -0.09 0.08 0.39 -0.75 4.49 4.11 2curA9 SER 68 HB2 -0.20 0.13 0.12 -0.04 3.95 3.95 2curA9 SER 68 HB3 -0.09 -0.01 0.01 -0.04 3.93 3.79 2curA9 GLY 69 H -0.04 0.08 0.07 -0.55 8.43 7.99 2curA9 GLY 69 HA2 -0.02 0.02 0.16 -0.51 4.01 3.66 2curA9 GLY 69 HA3 -0.02 0.28 0.74 -0.51 4.01 4.50