============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 27 0.900 4.437 5.325 -8.380 -99.200 -91.000 HIS 35 0.900 4.142 4.586 10.125 -99.200 -91.000 PHE 37 1.000 5.519 2.489 5.056 -99.200 -91.000 TYR 39 0.840 -0.030 1.001 -5.900 -99.200 -91.000 TRP 47 1.040 10.370 -7.407 3.826 -99.200 -91.000 TRP6 47 1.020 9.461 -6.299 5.700 -99.200 -91.000 PHE 63 1.000 -4.401 2.011 1.538 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8tA9 GLY 1 HA2 -0.00 -0.08 0.21 -0.51 4.01 3.63 2d8tA9 GLY 1 HA3 -0.00 -0.04 0.12 -0.51 4.01 3.58 2d8tA9 SER 2 H -0.00 0.15 0.04 -0.55 8.46 8.11 2d8tA9 SER 2 HA -0.00 0.03 0.53 -0.75 4.49 4.30 2d8tA9 SER 2 HB2 -0.00 0.03 0.05 -0.04 3.95 3.99 2d8tA9 SER 2 HB3 -0.00 0.18 -0.21 -0.04 3.93 3.85 2d8tA9 SER 3 H -0.00 0.15 0.13 -0.55 8.46 8.19 2d8tA9 SER 3 HA -0.00 0.12 0.76 -0.75 4.49 4.62 2d8tA9 SER 3 HB2 -0.00 0.04 0.05 -0.04 3.95 4.00 2d8tA9 SER 3 HB3 -0.00 -0.03 -0.00 -0.04 3.93 3.86 2d8tA9 GLY 4 H -0.00 0.07 0.07 -0.55 8.43 8.02 2d8tA9 GLY 4 HA2 -0.00 0.21 0.79 -0.51 4.01 4.51 2d8tA9 GLY 4 HA3 -0.00 -0.02 0.41 -0.51 4.01 3.88 2d8tA9 SER 5 H -0.00 0.23 0.20 -0.55 8.46 8.34 2d8tA9 SER 5 HA -0.00 0.10 0.61 -0.75 4.49 4.45 2d8tA9 SER 5 HB2 -0.00 -0.05 -0.05 -0.04 3.95 3.81 2d8tA9 SER 5 HB3 -0.00 0.08 0.06 -0.04 3.93 4.02 2d8tA9 SER 6 H -0.00 0.15 0.14 -0.55 8.46 8.20 2d8tA9 SER 6 HA -0.00 0.18 0.88 -0.75 4.49 4.80 2d8tA9 SER 6 HB2 -0.00 -0.01 0.01 -0.04 3.95 3.91 2d8tA9 SER 6 HB3 -0.00 0.02 0.01 -0.04 3.93 3.91 2d8tA9 GLY 7 H -0.00 0.14 0.17 -0.55 8.43 8.19 2d8tA9 GLY 7 HA2 -0.00 0.17 0.83 -0.51 4.01 4.49 2d8tA9 GLY 7 HA3 -0.00 0.03 0.29 -0.51 4.01 3.82 2d8tA9 ASN 8 H -0.00 0.21 0.09 -0.55 8.53 8.28 2d8tA9 ASN 8 HA -0.00 0.18 0.94 -0.75 4.76 5.12 2d8tA9 ASN 8 HB2 -0.00 -0.00 0.16 -0.04 2.88 3.00 2d8tA9 ASN 8 HB3 -0.00 0.02 0.01 -0.04 2.79 2.78 2d8tA9 ASN 8 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.98 2d8tA9 ASN 8 HD22 -0.00 0.01 -0.11 -0.04 7.74 7.59 2d8tA9 THR 9 H -0.00 0.27 0.06 -0.55 8.28 8.06 2d8tA9 THR 9 HA -0.00 0.15 0.86 -0.75 4.39 4.65 2d8tA9 THR 9 HB -0.00 -0.01 0.01 -0.04 4.32 4.28 2d8tA9 THR 9 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.12 2d8tA9 ALA 10 H -0.00 0.21 0.15 -0.55 8.40 8.21 2d8tA9 ALA 10 HA -0.00 0.21 0.90 -0.75 4.34 4.69 2d8tA9 ALA 10 HB3 -0.00 0.02 -0.00 -0.04 1.41 1.39 2d8tA9 PRO 11 HA -0.00 0.03 0.46 -0.51 4.44 4.42 2d8tA9 PRO 11 HB2 -0.00 0.11 -0.03 -0.04 2.28 2.32 2d8tA9 PRO 11 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2d8tA9 PRO 11 HG2 -0.00 0.03 0.05 -0.04 2.03 2.06 2d8tA9 PRO 11 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 2d8tA9 PRO 11 HD2 -0.00 0.09 0.23 -0.04 3.68 3.96 2d8tA9 PRO 11 HD3 -0.00 0.15 0.18 -0.04 3.65 3.95 2d8tA9 SER 12 H -0.00 0.12 0.20 -0.55 8.46 8.24 2d8tA9 SER 12 HA -0.00 0.20 0.84 -0.75 4.49 4.78 2d8tA9 SER 12 HB2 -0.00 -0.02 0.11 -0.04 3.95 4.00 2d8tA9 SER 12 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.96 2d8tA9 LEU 13 H -0.00 0.16 0.12 -0.55 8.37 8.11 2d8tA9 LEU 13 HA 0.00 0.19 0.56 -0.75 4.35 4.35 2d8tA9 LEU 13 HB2 -0.00 0.03 0.21 -0.04 1.64 1.84 2d8tA9 LEU 13 HB3 -0.00 0.02 0.09 -0.04 1.64 1.71 2d8tA9 LEU 13 HG -0.00 -0.08 0.08 -0.04 1.64 1.60 2d8tA9 LEU 13 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 2d8tA9 LEU 13 HD23 -0.00 0.01 0.03 -0.04 0.89 0.89 2d8tA9 THR 14 H -0.00 0.00 -0.93 -0.55 8.28 6.80 2d8tA9 THR 14 HA -0.00 0.11 0.52 -0.75 4.39 4.27 2d8tA9 THR 14 HB -0.00 -0.01 0.06 -0.04 4.32 4.33 2d8tA9 THR 14 HG23 -0.00 -0.03 -0.04 -0.04 1.22 1.11 2d8tA9 VAL 15 H -0.00 0.13 0.14 -0.55 8.24 7.96 2d8tA9 VAL 15 HA 0.00 0.23 0.93 -0.75 4.13 4.53 2d8tA9 VAL 15 HB -0.01 -0.10 0.10 -0.04 2.12 2.07 2d8tA9 VAL 15 HG13 -0.00 -0.00 -0.02 -0.04 0.97 0.90 2d8tA9 VAL 15 HG23 -0.01 0.06 -0.15 -0.04 0.95 0.81 2d8tA9 PRO 16 HA -0.00 0.07 0.40 -0.51 4.44 4.39 2d8tA9 PRO 16 HB2 -0.03 0.08 0.08 -0.04 2.28 2.38 2d8tA9 PRO 16 HB3 -0.01 0.04 0.09 -0.04 2.02 2.09 2d8tA9 PRO 16 HG2 -0.01 -0.03 -0.06 -0.04 2.03 1.89 2d8tA9 PRO 16 HG3 -0.01 0.05 0.01 -0.04 2.03 2.04 2d8tA9 PRO 16 HD2 0.00 0.15 0.20 -0.04 3.68 3.99 2d8tA9 PRO 16 HD3 -0.00 0.20 0.11 -0.04 3.65 3.92 2d8tA9 GLU 17 H -0.01 0.13 0.13 -0.55 8.60 8.30 2d8tA9 GLU 17 HA 0.01 0.08 0.69 -0.75 4.29 4.33 2d8tA9 GLU 17 HB2 0.01 0.04 0.02 -0.04 2.09 2.12 2d8tA9 GLU 17 HB3 0.01 0.05 -0.07 -0.04 1.99 1.95 2d8tA9 GLU 17 HG2 0.03 -0.04 -0.02 -0.04 2.34 2.28 2d8tA9 GLU 17 HG3 0.02 -0.05 -0.16 -0.04 2.34 2.11 2d8tA9 CYS 18 H 0.04 0.18 0.05 -0.55 8.50 8.22 2d8tA9 CYS 18 HA 0.09 0.28 0.97 -0.75 4.58 5.17 2d8tA9 CYS 18 HB2 0.08 0.15 0.05 -0.04 2.97 3.22 2d8tA9 CYS 18 HB3 0.09 -0.13 0.20 -0.04 2.97 3.09 2d8tA9 ALA 19 H 0.37 0.23 0.23 -0.55 8.40 8.67 2d8tA9 ALA 19 HA 0.13 0.27 0.85 -0.75 4.34 4.83 2d8tA9 ALA 19 HB3 0.24 0.04 0.12 -0.04 1.41 1.77 2d8tA9 ILE 20 H 0.18 -0.21 -0.13 -0.55 8.25 7.54 2d8tA9 ILE 20 HA 0.28 0.34 0.93 -0.75 4.18 4.98 2d8tA9 ILE 20 HB 0.06 -0.15 0.08 -0.04 1.89 1.84 2d8tA9 ILE 20 HG12 -0.19 0.13 -0.04 -0.04 1.49 1.36 2d8tA9 ILE 20 HG13 -0.10 -0.10 -0.43 -0.04 1.21 0.54 2d8tA9 ILE 20 HG23 0.04 0.04 -0.06 -0.04 0.93 0.91 2d8tA9 ILE 20 HD13 -0.42 -0.01 -0.13 -0.04 0.88 0.28 2d8tA9 CYS 21 H 0.12 -0.25 0.10 -0.55 8.50 7.92 2d8tA9 CYS 21 HA 0.11 0.31 0.89 -0.75 4.58 5.14 2d8tA9 CYS 21 HB2 0.06 0.11 0.01 -0.04 2.97 3.12 2d8tA9 CYS 21 HB3 0.08 0.01 0.00 -0.04 2.97 3.02 2d8tA9 LEU 22 H 0.09 -0.22 -0.06 -0.55 8.37 7.63 2d8tA9 LEU 22 HA 0.05 0.15 0.35 -0.75 4.35 4.15 2d8tA9 LEU 22 HB2 0.04 0.27 0.30 -0.04 1.64 2.20 2d8tA9 LEU 22 HB3 0.03 -0.01 0.16 -0.04 1.64 1.78 2d8tA9 LEU 22 HG 0.06 -0.08 -0.70 -0.04 1.64 0.88 2d8tA9 LEU 22 HD13 0.01 0.01 -0.08 -0.04 0.93 0.84 2d8tA9 LEU 22 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.78 2d8tA9 GLN 23 H 0.05 -0.00 0.10 -0.55 8.47 8.07 2d8tA9 GLN 23 HA 0.02 0.10 0.47 -0.75 4.36 4.20 2d8tA9 GLN 23 HB2 0.02 0.00 0.10 -0.04 2.15 2.23 2d8tA9 GLN 23 HB3 0.03 0.25 -0.37 -0.04 2.02 1.89 2d8tA9 GLN 23 HG2 0.04 -0.25 -0.19 -0.04 2.40 1.96 2d8tA9 GLN 23 HG3 0.03 0.18 -0.26 -0.04 2.39 2.29 2d8tA9 GLN 23 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 2d8tA9 GLN 23 HE22 0.02 0.03 -0.05 -0.04 7.69 7.65 2d8tA9 THR 24 H 0.02 0.17 0.11 -0.55 8.28 8.03 2d8tA9 THR 24 HA 0.01 0.08 0.39 -0.75 4.39 4.12 2d8tA9 THR 24 HB 0.00 -0.03 0.03 -0.04 4.32 4.28 2d8tA9 THR 24 HG23 -0.00 0.07 -0.10 -0.04 1.22 1.14 2d8tA9 CYS 25 H 0.02 0.46 0.18 -0.55 8.50 8.61 2d8tA9 CYS 25 HA 0.04 -0.02 0.61 -0.75 4.58 4.45 2d8tA9 CYS 25 HB2 0.06 -0.14 -0.35 -0.04 2.97 2.51 2d8tA9 CYS 25 HB3 0.05 -0.09 -0.23 -0.04 2.97 2.66 2d8tA9 VAL 26 H 0.00 0.09 0.17 -0.55 8.24 7.95 2d8tA9 VAL 26 HA -0.11 0.16 0.40 -0.75 4.13 3.82 2d8tA9 VAL 26 HB -0.07 0.05 0.11 -0.04 2.12 2.17 2d8tA9 VAL 26 HG13 -0.01 -0.01 0.03 -0.04 0.97 0.94 2d8tA9 VAL 26 HG23 -0.37 0.02 -0.01 -0.04 0.95 0.55 2d8tA9 HIS 27 H 0.07 -0.13 -0.17 -0.55 8.41 7.64 2d8tA9 HIS 27 HA 0.04 0.38 0.82 -0.75 4.63 5.11 2d8tA9 HIS 27 HB2 0.14 -0.29 0.19 -0.04 3.26 3.26 2d8tA9 HIS 27 HB3 0.09 0.09 0.08 -0.04 3.20 3.42 2d8tA9 HIS 27 HD2 -0.01 0.09 0.06 -0.04 6.97 7.06 2d8tA9 HIS 27 HE1 0.02 0.01 -0.04 -0.04 7.75 7.69 2d8tA9 PRO 28 HA 0.08 -0.04 0.26 -0.51 4.44 4.23 2d8tA9 PRO 28 HB2 0.03 0.02 -0.01 -0.04 2.28 2.27 2d8tA9 PRO 28 HB3 0.02 0.01 -0.03 -0.04 2.02 1.98 2d8tA9 PRO 28 HG2 0.05 0.04 0.13 -0.04 2.03 2.20 2d8tA9 PRO 28 HG3 0.02 0.11 0.06 -0.04 2.03 2.18 2d8tA9 PRO 28 HD2 0.09 0.16 0.10 -0.04 3.68 3.99 2d8tA9 PRO 28 HD3 0.03 0.29 -0.26 -0.04 3.65 3.67 2d8tA9 VAL 29 H 0.14 0.59 0.42 -0.55 8.24 8.84 2d8tA9 VAL 29 HA 0.13 0.19 0.92 -0.75 4.13 4.62 2d8tA9 VAL 29 HB 0.28 0.00 -0.01 -0.04 2.12 2.35 2d8tA9 VAL 29 HG13 0.25 -0.09 -0.00 -0.04 0.97 1.09 2d8tA9 VAL 29 HG23 0.38 0.04 -0.18 -0.04 0.95 1.15 2d8tA9 SER 30 H 0.11 0.21 0.13 -0.55 8.46 8.36 2d8tA9 SER 30 HA 0.06 0.19 0.68 -0.75 4.49 4.67 2d8tA9 SER 30 HB2 0.05 -0.00 0.13 -0.04 3.95 4.08 2d8tA9 SER 30 HB3 0.09 0.01 0.16 -0.04 3.93 4.14 2d8tA9 LEU 31 H 0.12 0.67 0.42 -0.55 8.37 9.03 2d8tA9 LEU 31 HA 0.11 0.21 0.54 -0.75 4.35 4.46 2d8tA9 LEU 31 HB2 0.21 -0.09 0.06 -0.04 1.64 1.78 2d8tA9 LEU 31 HB3 0.03 -0.03 0.03 -0.04 1.64 1.63 2d8tA9 LEU 31 HG 0.30 0.07 -0.09 -0.04 1.64 1.88 2d8tA9 LEU 31 HD13 0.14 -0.03 -0.09 -0.04 0.93 0.91 2d8tA9 LEU 31 HD23 -0.27 0.04 -0.12 -0.04 0.89 0.49 2d8tA9 PRO 32 HA 0.07 0.13 0.41 -0.51 4.44 4.55 2d8tA9 PRO 32 HB2 0.03 0.05 0.10 -0.04 2.28 2.42 2d8tA9 PRO 32 HB3 0.12 0.06 0.14 -0.04 2.02 2.29 2d8tA9 PRO 32 HG2 -0.08 0.06 -0.04 -0.04 2.03 1.93 2d8tA9 PRO 32 HG3 -0.07 0.08 0.08 -0.04 2.03 2.08 2d8tA9 PRO 32 HD2 -0.26 0.04 0.16 -0.04 3.68 3.58 2d8tA9 PRO 32 HD3 -0.15 0.22 0.19 -0.04 3.65 3.87 2d8tA9 CYS 33 H 0.03 -0.04 -0.92 -0.55 8.50 7.01 2d8tA9 CYS 33 HA -0.02 0.28 0.79 -0.75 4.58 4.87 2d8tA9 CYS 33 HB2 0.05 0.02 0.08 -0.04 2.97 3.08 2d8tA9 CYS 33 HB3 0.03 0.06 -0.07 -0.04 2.97 2.95 2d8tA9 LYS 34 H -0.03 0.31 -0.24 -0.55 8.42 7.91 2d8tA9 LYS 34 HA -0.07 0.06 0.30 -0.75 4.32 3.86 2d8tA9 LYS 34 HB2 -0.27 0.23 0.22 -0.04 1.87 2.01 2d8tA9 LYS 34 HB3 -0.13 -0.03 0.16 -0.04 1.79 1.74 2d8tA9 LYS 34 HG2 -0.07 -0.04 -0.45 -0.04 1.46 0.85 2d8tA9 LYS 34 HG3 -0.07 0.00 -0.10 -0.04 1.46 1.25 2d8tA9 LYS 34 HD2 -0.03 0.00 -0.04 -0.04 1.69 1.58 2d8tA9 LYS 34 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.58 2d8tA9 LYS 34 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2d8tA9 LYS 34 HE3 -0.01 0.05 -0.08 -0.04 2.99 2.91 2d8tA9 HIS 35 H 0.01 0.23 0.10 -0.55 8.41 8.21 2d8tA9 HIS 35 HA -0.13 0.20 0.66 -0.75 4.63 4.61 2d8tA9 HIS 35 HB2 0.22 -0.12 -0.16 -0.04 3.26 3.16 2d8tA9 HIS 35 HB3 -0.28 -0.06 0.04 -0.04 3.20 2.86 2d8tA9 HIS 35 HD2 0.17 -0.19 -0.14 -0.04 6.97 6.77 2d8tA9 HIS 35 HE1 0.06 0.01 0.01 -0.04 7.75 7.78 2d8tA9 VAL 36 H -0.63 0.22 0.18 -0.55 8.24 7.46 2d8tA9 VAL 36 HA -0.17 0.43 0.88 -0.75 4.13 4.52 2d8tA9 VAL 36 HB -0.20 0.00 0.02 -0.04 2.12 1.91 2d8tA9 VAL 36 HG13 -0.05 0.00 -0.26 -0.04 0.97 0.63 2d8tA9 VAL 36 HG23 -0.05 0.07 -0.27 -0.04 0.95 0.65 2d8tA9 PHE 37 H 0.04 0.44 0.28 -0.55 8.34 8.54 2d8tA9 PHE 37 HA 0.04 0.08 0.67 -0.75 4.62 4.65 2d8tA9 PHE 37 HB2 0.00 0.10 -0.13 -0.04 3.15 3.09 2d8tA9 PHE 37 HB3 -0.00 -0.13 0.11 -0.04 3.06 2.99 2d8tA9 PHE 37 HD2 0.01 -0.10 -0.05 -0.04 7.28 7.09 2d8tA9 PHE 37 HE2 -0.00 0.04 -0.05 -0.04 7.38 7.32 2d8tA9 PHE 37 HZ -0.31 0.01 0.03 -0.04 7.32 7.01 2d8tA9 CYS 38 H 0.20 0.05 0.15 -0.55 8.50 8.35 2d8tA9 CYS 38 HA 0.17 0.27 0.44 -0.75 4.58 4.70 2d8tA9 CYS 38 HB2 0.09 -0.14 0.22 -0.04 2.97 3.09 2d8tA9 CYS 38 HB3 0.12 0.03 0.14 -0.04 2.97 3.22 2d8tA9 TYR 39 H 0.31 0.67 0.41 -0.55 8.29 9.13 2d8tA9 TYR 39 HA 0.10 0.09 0.32 -0.75 4.56 4.32 2d8tA9 TYR 39 HB2 0.05 0.11 0.12 -0.04 3.06 3.30 2d8tA9 TYR 39 HB3 0.07 -0.08 0.11 -0.04 2.98 3.03 2d8tA9 TYR 39 HD2 0.02 -0.03 -0.08 -0.04 7.15 7.02 2d8tA9 TYR 39 HE2 -0.01 0.05 -0.04 -0.04 6.85 6.81 2d8tA9 LEU 40 H 0.19 -0.01 -0.41 -0.55 8.37 7.59 2d8tA9 LEU 40 HA -0.10 0.17 0.43 -0.75 4.35 4.11 2d8tA9 LEU 40 HB2 0.08 -0.13 0.05 -0.04 1.64 1.60 2d8tA9 LEU 40 HB3 0.02 0.08 -0.06 -0.04 1.64 1.65 2d8tA9 LEU 40 HG 0.24 -0.06 -0.01 -0.04 1.64 1.77 2d8tA9 LEU 40 HD13 0.11 0.01 -0.01 -0.04 0.93 0.99 2d8tA9 LEU 40 HD23 0.09 0.03 -0.03 -0.04 0.89 0.94 2d8tA9 CYS 41 H 0.03 -0.01 -0.09 -0.55 8.50 7.87 2d8tA9 CYS 41 HA -0.09 0.05 0.36 -0.75 4.58 4.14 2d8tA9 CYS 41 HB2 0.03 0.00 0.18 -0.04 2.97 3.15 2d8tA9 CYS 41 HB3 -0.09 0.00 -0.00 -0.04 2.97 2.84 2d8tA9 VAL 42 H -0.06 0.53 -0.37 -0.55 8.24 7.80 2d8tA9 VAL 42 HA -0.22 0.03 0.32 -0.75 4.13 3.50 2d8tA9 VAL 42 HB -0.05 0.13 -0.09 -0.04 2.12 2.07 2d8tA9 VAL 42 HG13 -0.11 0.01 -0.25 -0.04 0.97 0.58 2d8tA9 VAL 42 HG23 0.06 -0.05 -0.21 -0.04 0.95 0.71 2d8tA9 LYS 43 H -0.23 0.35 -0.24 -0.55 8.42 7.74 2d8tA9 LYS 43 HA -0.22 -0.03 0.33 -0.75 4.32 3.65 2d8tA9 LYS 43 HB2 -0.22 0.12 0.24 -0.04 1.87 1.96 2d8tA9 LYS 43 HB3 -0.16 -0.01 -0.05 -0.04 1.79 1.52 2d8tA9 LYS 43 HG2 -0.42 -0.04 0.05 -0.04 1.46 1.00 2d8tA9 LYS 43 HG3 -0.98 0.18 0.03 -0.04 1.46 0.65 2d8tA9 LYS 43 HD2 -0.16 -0.04 -0.06 -0.04 1.69 1.39 2d8tA9 LYS 43 HD3 -0.13 -0.05 -0.03 -0.04 1.68 1.43 2d8tA9 LYS 43 HE2 -0.08 0.04 -0.04 -0.04 2.99 2.86 2d8tA9 LYS 43 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.86 2d8tA9 GLY 44 H -0.16 0.21 -0.44 -0.55 8.43 7.49 2d8tA9 GLY 44 HA2 -0.17 0.01 0.31 -0.51 4.01 3.65 2d8tA9 GLY 44 HA3 -0.11 0.01 0.52 -0.51 4.01 3.92 2d8tA9 ALA 45 H -0.26 0.30 0.10 -0.55 8.40 7.99 2d8tA9 ALA 45 HA -0.13 -0.04 0.32 -0.75 4.34 3.74 2d8tA9 ALA 45 HB3 -0.39 -0.02 0.18 -0.04 1.41 1.14 2d8tA9 SER 46 H -0.04 0.01 0.15 -0.55 8.46 8.04 2d8tA9 SER 46 HA 0.01 0.11 0.37 -0.75 4.49 4.23 2d8tA9 SER 46 HB2 0.09 -0.04 0.18 -0.04 3.95 4.15 2d8tA9 SER 46 HB3 0.25 -0.07 0.12 -0.04 3.93 4.18 2d8tA9 TRP 47 H 0.13 -0.07 -0.08 -0.55 7.97 7.40 2d8tA9 TRP 47 HA -0.03 0.19 0.67 -0.75 4.62 4.70 2d8tA9 TRP 47 HB2 -0.03 0.04 -0.01 -0.04 3.23 3.18 2d8tA9 TRP 47 HB3 -0.03 -0.01 0.03 -0.04 3.23 3.18 2d8tA9 TRP 47 HD1 -0.03 -0.04 0.08 -0.04 7.22 7.19 2d8tA9 TRP 47 HE1 -0.03 0.07 0.07 -0.04 10.20 10.27 2d8tA9 TRP 47 HE3 -0.05 0.03 -0.17 -0.04 7.59 7.36 2d8tA9 TRP 47 HZ2 -0.07 -0.01 0.10 -0.04 7.44 7.42 2d8tA9 TRP 47 HZ3 -0.07 0.06 0.00 -0.04 7.13 7.08 2d8tA9 TRP 47 HH2 -0.10 -0.00 0.06 -0.04 7.19 7.12 2d8tA9 LEU 48 H -1.48 -0.16 -0.13 -0.55 8.37 6.05 2d8tA9 LEU 48 HA -0.69 0.07 0.38 -0.75 4.35 3.36 2d8tA9 LEU 48 HB2 -1.73 -0.12 0.09 -0.04 1.64 -0.17 2d8tA9 LEU 48 HB3 -0.68 -0.03 0.09 -0.04 1.64 0.98 2d8tA9 LEU 48 HG -0.50 0.21 -0.08 -0.04 1.64 1.23 2d8tA9 LEU 48 HD13 -0.95 -0.06 -0.19 -0.04 0.93 -0.32 2d8tA9 LEU 48 HD23 -0.48 -0.01 -0.14 -0.04 0.89 0.22 2d8tA9 GLY 49 H -0.22 0.19 0.15 -0.55 8.43 8.01 2d8tA9 GLY 49 HA2 -0.15 0.19 0.92 -0.51 4.01 4.46 2d8tA9 GLY 49 HA3 -0.10 0.05 0.28 -0.51 4.01 3.74 2d8tA9 LYS 50 H -0.14 0.30 0.04 -0.55 8.42 8.07 2d8tA9 LYS 50 HA -0.12 0.09 0.27 -0.75 4.32 3.81 2d8tA9 LYS 50 HB2 -0.07 0.02 -0.18 -0.04 1.87 1.60 2d8tA9 LYS 50 HB3 -0.07 -0.01 0.25 -0.04 1.79 1.92 2d8tA9 LYS 50 HG2 -0.08 0.10 0.12 -0.04 1.46 1.57 2d8tA9 LYS 50 HG3 -0.05 -0.05 0.04 -0.04 1.46 1.36 2d8tA9 LYS 50 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.61 2d8tA9 LYS 50 HD3 -0.07 0.07 0.05 -0.04 1.68 1.70 2d8tA9 LYS 50 HE2 -0.04 0.09 0.07 -0.04 2.99 3.07 2d8tA9 LYS 50 HE3 -0.02 -0.05 0.05 -0.04 2.99 2.92 2d8tA9 ARG 51 H -0.20 0.08 -0.68 -0.55 8.46 7.10 2d8tA9 ARG 51 HA -0.12 0.03 0.49 -0.75 4.34 3.98 2d8tA9 ARG 51 HB2 -0.10 0.18 -0.07 -0.04 1.90 1.86 2d8tA9 ARG 51 HB3 -0.09 0.00 -0.10 -0.04 1.80 1.57 2d8tA9 ARG 51 HG2 -0.07 0.21 0.17 -0.04 1.67 1.95 2d8tA9 ARG 51 HG3 -0.05 -0.03 -0.03 -0.04 1.67 1.53 2d8tA9 ARG 51 HD2 -0.04 0.05 -0.08 -0.04 3.22 3.11 2d8tA9 ARG 51 HD3 -0.05 -0.16 -0.54 -0.04 3.22 2.43 2d8tA9 CYS 52 H -0.13 0.35 -0.11 -0.55 8.50 8.07 2d8tA9 CYS 52 HA -0.34 0.06 0.25 -0.75 4.58 3.80 2d8tA9 CYS 52 HB2 -0.05 0.27 0.10 -0.04 2.97 3.25 2d8tA9 CYS 52 HB3 -0.04 -0.33 0.07 -0.04 2.97 2.63 2d8tA9 ALA 53 H -0.50 -0.06 0.18 -0.55 8.40 7.47 2d8tA9 ALA 53 HA 0.01 0.35 0.90 -0.75 4.34 4.85 2d8tA9 ALA 53 HB3 -0.15 0.03 0.02 -0.04 1.41 1.27 2d8tA9 LEU 54 H -0.17 -0.15 0.16 -0.55 8.37 7.66 2d8tA9 LEU 54 HA 0.00 0.23 0.58 -0.75 4.35 4.41 2d8tA9 LEU 54 HB2 -0.29 -0.15 0.16 -0.04 1.64 1.31 2d8tA9 LEU 54 HB3 -0.32 0.13 -0.02 -0.04 1.64 1.39 2d8tA9 LEU 54 HG 0.11 -0.05 0.05 -0.04 1.64 1.71 2d8tA9 LEU 54 HD13 -0.33 -0.00 0.05 -0.04 0.93 0.61 2d8tA9 LEU 54 HD23 -0.00 0.04 0.06 -0.04 0.89 0.94 2d8tA9 CYS 55 H 0.05 -0.22 -0.02 -0.55 8.50 7.76 2d8tA9 CYS 55 HA 0.08 0.33 0.80 -0.75 4.58 5.03 2d8tA9 CYS 55 HB2 0.10 0.08 0.04 -0.04 2.97 3.16 2d8tA9 CYS 55 HB3 0.27 0.07 -0.10 -0.04 2.97 3.16 2d8tA9 ARG 56 H -0.00 -0.28 -0.38 -0.55 8.46 7.24 2d8tA9 ARG 56 HA -0.05 0.24 -0.07 -0.75 4.34 3.71 2d8tA9 ARG 56 HB2 0.02 0.13 -0.53 -0.04 1.90 1.48 2d8tA9 ARG 56 HB3 0.00 -0.01 0.14 -0.04 1.80 1.89 2d8tA9 ARG 56 HG2 0.05 -0.02 -0.09 -0.04 1.67 1.56 2d8tA9 ARG 56 HG3 0.01 0.28 -0.08 -0.04 1.67 1.84 2d8tA9 ARG 56 HD2 0.14 0.04 -0.07 -0.04 3.22 3.29 2d8tA9 ARG 56 HD3 0.04 -0.30 -0.66 -0.04 3.22 2.26 2d8tA9 GLN 57 H 0.01 -0.16 -0.30 -0.55 8.47 7.47 2d8tA9 GLN 57 HA -0.00 0.14 0.40 -0.75 4.36 4.14 2d8tA9 GLN 57 HB2 0.03 0.05 -0.04 -0.04 2.15 2.15 2d8tA9 GLN 57 HB3 0.01 -0.17 0.01 -0.04 2.02 1.83 2d8tA9 GLN 57 HG2 -0.01 -0.07 -0.21 -0.04 2.40 2.08 2d8tA9 GLN 57 HG3 -0.03 0.24 -0.44 -0.04 2.39 2.12 2d8tA9 GLN 57 HE21 -0.00 0.03 -0.09 -0.04 6.97 6.87 2d8tA9 GLN 57 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 2d8tA9 GLU 58 H -0.02 0.13 0.20 -0.55 8.60 8.36 2d8tA9 GLU 58 HA -0.05 0.11 0.43 -0.75 4.29 4.03 2d8tA9 GLU 58 HB2 -0.02 0.01 0.18 -0.04 2.09 2.22 2d8tA9 GLU 58 HB3 -0.02 -0.05 0.06 -0.04 1.99 1.94 2d8tA9 GLU 58 HG2 -0.03 0.09 -0.02 -0.04 2.34 2.33 2d8tA9 GLU 58 HG3 -0.03 0.04 0.08 -0.04 2.34 2.39 2d8tA9 ILE 59 H -0.08 0.36 0.24 -0.55 8.25 8.22 2d8tA9 ILE 59 HA -0.14 0.17 0.88 -0.75 4.18 4.34 2d8tA9 ILE 59 HB -0.15 0.02 -0.03 -0.04 1.89 1.69 2d8tA9 ILE 59 HG12 -0.25 -0.03 -0.14 -0.04 1.49 1.02 2d8tA9 ILE 59 HG13 -0.15 0.08 -0.07 -0.04 1.21 1.02 2d8tA9 ILE 59 HG23 -0.48 0.00 -0.08 -0.04 0.93 0.33 2d8tA9 ILE 59 HD13 -0.23 -0.05 -0.26 -0.04 0.88 0.30 2d8tA9 PRO 60 HA 0.02 0.08 0.48 -0.51 4.44 4.50 2d8tA9 PRO 60 HB2 0.07 -0.11 0.04 -0.04 2.28 2.24 2d8tA9 PRO 60 HB3 0.04 0.10 0.11 -0.04 2.02 2.22 2d8tA9 PRO 60 HG2 0.20 -0.06 0.14 -0.04 2.03 2.27 2d8tA9 PRO 60 HG3 0.09 0.10 0.09 -0.04 2.03 2.28 2d8tA9 PRO 60 HD2 -0.08 0.07 0.25 -0.04 3.68 3.88 2d8tA9 PRO 60 HD3 -0.01 0.27 0.20 -0.04 3.65 4.07 2d8tA9 GLU 61 H 0.02 0.19 0.21 -0.55 8.60 8.48 2d8tA9 GLU 61 HA 0.04 0.11 0.38 -0.75 4.29 4.06 2d8tA9 GLU 61 HB2 0.01 0.06 0.17 -0.04 2.09 2.29 2d8tA9 GLU 61 HB3 0.02 -0.03 0.12 -0.04 1.99 2.06 2d8tA9 GLU 61 HG2 0.03 0.00 -0.12 -0.04 2.34 2.21 2d8tA9 GLU 61 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 2d8tA9 ASP 62 H 0.06 -0.01 -0.39 -0.55 8.40 7.50 2d8tA9 ASP 62 HA 0.04 0.19 0.36 -0.75 4.63 4.47 2d8tA9 ASP 62 HB2 0.03 -0.02 0.04 -0.04 2.71 2.72 2d8tA9 ASP 62 HB3 0.06 -0.09 -0.00 -0.04 2.70 2.62 2d8tA9 PHE 63 H 0.19 0.28 -0.38 -0.55 8.34 7.89 2d8tA9 PHE 63 HA 0.02 -0.02 0.28 -0.75 4.62 4.15 2d8tA9 PHE 63 HB2 0.01 -0.04 0.13 -0.04 3.15 3.21 2d8tA9 PHE 63 HB3 0.01 -0.02 0.01 -0.04 3.06 3.02 2d8tA9 PHE 63 HD2 0.03 -0.00 -0.12 -0.04 7.28 7.14 2d8tA9 PHE 63 HE2 0.06 -0.03 -0.06 -0.04 7.38 7.30 2d8tA9 PHE 63 HZ 0.06 0.15 -0.17 -0.04 7.32 7.33 2d8tA9 LEU 64 H 0.21 0.14 -0.27 -0.55 8.37 7.91 2d8tA9 LEU 64 HA 0.13 0.06 0.55 -0.75 4.35 4.33 2d8tA9 LEU 64 HB2 0.08 0.01 0.11 -0.04 1.64 1.80 2d8tA9 LEU 64 HB3 0.11 -0.03 -0.02 -0.04 1.64 1.65 2d8tA9 LEU 64 HG 0.25 -0.04 -0.08 -0.04 1.64 1.73 2d8tA9 LEU 64 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.82 2d8tA9 LEU 64 HD23 0.15 -0.01 -0.09 -0.04 0.89 0.91 2d8tA9 ASP 65 H 0.06 0.30 0.03 -0.55 8.40 8.25 2d8tA9 ASP 65 HA 0.03 -0.09 0.33 -0.75 4.63 4.15 2d8tA9 ASP 65 HB2 0.03 0.01 0.11 -0.04 2.71 2.81 2d8tA9 ASP 65 HB3 0.02 -0.03 0.05 -0.04 2.70 2.70 2d8tA9 SER 66 H 0.01 0.03 0.24 -0.55 8.46 8.18 2d8tA9 SER 66 HA -0.02 0.07 0.52 -0.75 4.49 4.30 2d8tA9 SER 66 HB2 -0.01 -0.06 0.21 -0.04 3.95 4.05 2d8tA9 SER 66 HB3 -0.02 -0.06 0.03 -0.04 3.93 3.83 2d8tA9 GLY 67 H -0.02 0.13 0.20 -0.55 8.43 8.20 2d8tA9 GLY 67 HA2 -0.01 -0.06 0.32 -0.51 4.01 3.76 2d8tA9 GLY 67 HA3 -0.01 0.03 0.41 -0.51 4.01 3.92 2d8tA9 PRO 68 HA 0.00 0.01 0.41 -0.51 4.44 4.35 2d8tA9 PRO 68 HB2 -0.00 0.01 -0.09 -0.04 2.28 2.15 2d8tA9 PRO 68 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.05 2d8tA9 PRO 68 HG2 -0.00 0.05 0.08 -0.04 2.03 2.11 2d8tA9 PRO 68 HG3 -0.00 0.01 0.06 -0.04 2.03 2.06 2d8tA9 PRO 68 HD2 -0.01 0.15 0.24 -0.04 3.68 4.02 2d8tA9 PRO 68 HD3 -0.00 0.06 0.17 -0.04 3.65 3.84 2d8tA9 SER 69 H 0.00 0.10 0.09 -0.55 8.46 8.11 2d8tA9 SER 69 HA 0.00 0.23 0.87 -0.75 4.49 4.85 2d8tA9 SER 69 HB2 0.01 0.07 -0.02 -0.04 3.95 3.97 2d8tA9 SER 69 HB3 0.00 -0.06 0.17 -0.04 3.93 4.01 2d8tA9 SER 70 H 0.00 0.35 0.08 -0.55 8.46 8.35 2d8tA9 SER 70 HA 0.00 0.13 0.89 -0.75 4.49 4.75 2d8tA9 SER 70 HB2 0.00 -0.02 0.00 -0.04 3.95 3.89 2d8tA9 SER 70 HB3 0.00 0.00 -0.18 -0.04 3.93 3.71 2d8tA9 GLY 71 H 0.00 0.11 0.04 -0.55 8.43 8.03 2d8tA9 GLY 71 HA2 0.00 0.17 0.40 -0.51 4.01 4.07 2d8tA9 GLY 71 HA3 0.00 0.08 0.13 -0.51 4.01 3.72