============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 32 0.900 -1.552 6.909 -12.396 -99.200 -91.000 PHE 58 1.000 -0.474 -5.961 -10.108 -99.200 -91.000 TYR 70 0.840 1.124 -10.244 -9.878 -99.200 -91.000 HIS 84 0.900 -1.046 -19.306 -3.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l1iA12 GLN 1 HA -0.00 -0.05 0.13 -0.75 4.36 3.68 1l1iA12 GLN 1 HB2 -0.00 0.01 0.01 -0.04 2.15 2.13 1l1iA12 GLN 1 HB3 -0.00 0.13 -0.03 -0.04 2.02 2.07 1l1iA12 GLN 1 HG2 -0.00 -0.02 0.07 -0.04 2.40 2.40 1l1iA12 GLN 1 HG3 -0.00 -0.15 0.14 -0.04 2.39 2.34 1l1iA12 GLN 1 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 1l1iA12 GLN 1 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 1l1iA12 CYS 2 H -0.00 0.01 0.10 -0.55 8.50 8.06 1l1iA12 CYS 2 HA -0.00 -0.03 0.44 -0.75 4.58 4.24 1l1iA12 CYS 2 HB2 -0.00 -0.03 0.23 -0.04 2.97 3.12 1l1iA12 CYS 2 HB3 -0.00 0.03 -0.02 -0.04 2.97 2.94 1l1iA12 THR 3 H 0.00 0.03 0.26 -0.55 8.28 8.01 1l1iA12 THR 3 HA 0.00 0.34 0.73 -0.75 4.39 4.71 1l1iA12 THR 3 HB 0.00 -0.19 0.24 -0.04 4.32 4.32 1l1iA12 THR 3 HG23 0.00 0.01 -0.12 -0.04 1.22 1.08 1l1iA12 GLY 4 H 0.00 0.02 0.15 -0.55 8.43 8.06 1l1iA12 GLY 4 HA2 0.00 -0.04 0.38 -0.51 4.01 3.84 1l1iA12 GLY 4 HA3 0.00 0.07 0.51 -0.51 4.01 4.08 1l1iA12 GLY 5 H 0.01 0.16 0.08 -0.55 8.43 8.13 1l1iA12 GLY 5 HA2 0.01 0.24 0.36 -0.51 4.01 4.11 1l1iA12 GLY 5 HA3 0.01 0.06 0.65 -0.51 4.01 4.22 1l1iA12 ALA 6 H 0.01 0.16 0.08 -0.55 8.40 8.11 1l1iA12 ALA 6 HA 0.02 0.13 0.66 -0.75 4.34 4.40 1l1iA12 ALA 6 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 1l1iA12 ASP 7 H 0.00 0.14 0.16 -0.55 8.40 8.16 1l1iA12 ASP 7 HA -0.00 0.16 0.93 -0.75 4.63 4.97 1l1iA12 ASP 7 HB2 -0.01 0.00 0.01 -0.04 2.71 2.68 1l1iA12 ASP 7 HB3 -0.02 0.03 0.02 -0.04 2.70 2.69 1l1iA12 CYS 8 H -0.01 0.29 -0.09 -0.55 8.50 8.14 1l1iA12 CYS 8 HA -0.00 0.14 0.81 -0.75 4.58 4.77 1l1iA12 CYS 8 HB2 -0.00 0.28 0.12 -0.04 2.97 3.33 1l1iA12 CYS 8 HB3 -0.00 -0.10 0.15 -0.04 2.97 2.98 1l1iA12 THR 9 H -0.01 0.18 -0.20 -0.55 8.28 7.71 1l1iA12 THR 9 HA -0.01 0.23 0.80 -0.75 4.39 4.65 1l1iA12 THR 9 HB -0.01 0.07 0.08 -0.04 4.32 4.42 1l1iA12 THR 9 HG23 -0.02 -0.00 -0.14 -0.04 1.22 1.02 1l1iA12 SER 10 H -0.01 0.30 -0.11 -0.55 8.46 8.10 1l1iA12 SER 10 HA -0.00 0.10 0.39 -0.75 4.49 4.21 1l1iA12 SER 10 HB2 -0.00 0.22 -0.12 -0.04 3.95 4.01 1l1iA12 SER 10 HB3 -0.00 -0.09 -0.15 -0.04 3.93 3.65 1l1iA12 CYS 11 H -0.00 0.05 0.03 -0.55 8.50 8.02 1l1iA12 CYS 11 HA -0.00 0.19 0.73 -0.75 4.58 4.74 1l1iA12 CYS 11 HB2 -0.00 0.08 0.03 -0.04 2.97 3.04 1l1iA12 CYS 11 HB3 -0.00 -0.10 0.15 -0.04 2.97 2.98 1l1iA12 THR 12 H -0.00 0.12 0.12 -0.55 8.28 7.96 1l1iA12 THR 12 HA -0.00 0.17 0.58 -0.75 4.39 4.38 1l1iA12 THR 12 HB -0.00 0.04 0.15 -0.04 4.32 4.46 1l1iA12 THR 12 HG23 -0.00 0.04 -0.20 -0.04 1.22 1.01 1l1iA12 GLY 13 H -0.00 0.03 0.01 -0.55 8.43 7.92 1l1iA12 GLY 13 HA2 -0.00 0.24 0.91 -0.51 4.01 4.64 1l1iA12 GLY 13 HA3 -0.00 0.00 0.41 -0.51 4.01 3.91 1l1iA12 ALA 14 H -0.00 0.13 0.20 -0.55 8.40 8.18 1l1iA12 ALA 14 HA -0.00 0.27 0.98 -0.75 4.34 4.84 1l1iA12 ALA 14 HB3 -0.00 0.00 -0.05 -0.04 1.41 1.32 1l1iA12 CYS 15 H 0.00 0.63 0.30 -0.55 8.50 8.88 1l1iA12 CYS 15 HA 0.00 0.15 0.70 -0.75 4.58 4.69 1l1iA12 CYS 15 HB2 0.00 -0.02 0.07 -0.04 2.97 2.98 1l1iA12 CYS 15 HB3 0.01 0.06 0.09 -0.04 2.97 3.08 1l1iA12 THR 16 H 0.00 0.44 0.14 -0.55 8.28 8.31 1l1iA12 THR 16 HA 0.00 0.30 0.92 -0.75 4.39 4.86 1l1iA12 THR 16 HB -0.00 0.00 -0.03 -0.04 4.32 4.25 1l1iA12 THR 16 HG23 -0.00 -0.04 -0.26 -0.04 1.22 0.88 1l1iA12 GLY 17 H 0.00 0.30 -0.01 -0.55 8.43 8.17 1l1iA12 GLY 17 HA2 0.00 -0.06 0.27 -0.51 4.01 3.71 1l1iA12 GLY 17 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 1l1iA12 CYS 18 H 0.01 0.12 -0.25 -0.55 8.50 7.83 1l1iA12 CYS 18 HA 0.01 0.11 0.67 -0.75 4.58 4.61 1l1iA12 CYS 18 HB2 0.01 0.41 -0.34 -0.04 2.97 3.01 1l1iA12 CYS 18 HB3 0.01 -0.06 -0.25 -0.04 2.97 2.63 1l1iA12 GLY 19 H 0.02 0.67 0.08 -0.55 8.43 8.66 1l1iA12 GLY 19 HA2 0.06 -0.15 0.37 -0.51 4.01 3.78 1l1iA12 GLY 19 HA3 0.06 0.10 0.54 -0.51 4.01 4.20 1l1iA12 ASN 20 H 0.03 0.45 0.31 -0.55 8.53 8.77 1l1iA12 ASN 20 HA -0.02 0.13 0.66 -0.75 4.76 4.77 1l1iA12 ASN 20 HB2 -0.05 -0.20 0.08 -0.04 2.88 2.67 1l1iA12 ASN 20 HB3 -0.17 0.08 0.07 -0.04 2.79 2.72 1l1iA12 ASN 20 HD21 -0.41 0.04 0.03 -0.04 7.03 6.65 1l1iA12 ASN 20 HD22 -0.15 -0.01 -0.00 -0.04 7.74 7.53 1l1iA12 CYS 21 H -0.03 0.23 0.23 -0.55 8.50 8.38 1l1iA12 CYS 21 HA -0.00 0.23 0.85 -0.75 4.58 4.90 1l1iA12 CYS 21 HB2 0.02 0.19 -0.03 -0.04 2.97 3.11 1l1iA12 CYS 21 HB3 0.00 -0.08 0.05 -0.04 2.97 2.91 1l1iA12 PRO 22 HA -0.02 0.08 0.49 -0.51 4.44 4.48 1l1iA12 PRO 22 HB2 -0.01 0.02 0.11 -0.04 2.28 2.36 1l1iA12 PRO 22 HB3 -0.01 -0.02 0.30 -0.04 2.02 2.25 1l1iA12 PRO 22 HG2 -0.00 -0.04 0.04 -0.04 2.03 1.98 1l1iA12 PRO 22 HG3 -0.00 0.03 0.23 -0.04 2.03 2.25 1l1iA12 PRO 22 HD2 -0.00 -0.09 0.18 -0.04 3.68 3.73 1l1iA12 PRO 22 HD3 -0.01 0.21 0.29 -0.04 3.65 4.10 1l1iA12 ASN 23 H -0.00 -0.10 -0.36 -0.55 8.53 7.51 1l1iA12 ASN 23 HA 0.00 0.04 0.23 -0.75 4.76 4.27 1l1iA12 ASN 23 HB2 0.00 -0.04 0.22 -0.04 2.88 3.01 1l1iA12 ASN 23 HB3 -0.00 0.12 0.20 -0.04 2.79 3.07 1l1iA12 ASN 23 HD21 -0.00 -0.06 0.01 -0.04 7.03 6.94 1l1iA12 ASN 23 HD22 0.00 -0.05 0.08 -0.04 7.74 7.73 1l1iA12 ALA 24 H 0.00 -0.19 -0.01 -0.55 8.40 7.66 1l1iA12 ALA 24 HA 0.00 0.09 0.17 -0.75 4.34 3.84 1l1iA12 ALA 24 HB3 0.00 0.01 -0.17 -0.04 1.41 1.21 1l1iA12 VAL 25 H 0.00 0.25 0.15 -0.55 8.24 8.10 1l1iA12 VAL 25 HA 0.00 0.18 0.74 -0.75 4.13 4.30 1l1iA12 VAL 25 HB 0.00 -0.01 0.25 -0.04 2.12 2.32 1l1iA12 VAL 25 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.90 1l1iA12 VAL 25 HG23 0.00 0.03 0.10 -0.04 0.95 1.03 1l1iA12 THR 26 H -0.00 0.22 0.25 -0.55 8.28 8.20 1l1iA12 THR 26 HA -0.00 0.14 1.04 -0.75 4.39 4.82 1l1iA12 THR 26 HB -0.00 0.03 -0.08 -0.04 4.32 4.23 1l1iA12 THR 26 HG23 -0.00 0.00 -0.00 -0.04 1.22 1.17 1l1iA12 CYS 27 H -0.00 0.83 0.38 -0.55 8.50 9.16 1l1iA12 CYS 27 HA -0.00 0.05 1.08 -0.75 4.58 4.96 1l1iA12 CYS 27 HB2 -0.01 0.02 0.18 -0.04 2.97 3.12 1l1iA12 CYS 27 HB3 -0.00 0.18 -0.02 -0.04 2.97 3.09 1l1iA12 THR 28 H -0.00 0.82 0.15 -0.55 8.28 8.70 1l1iA12 THR 28 HA -0.01 0.04 0.97 -0.75 4.39 4.64 1l1iA12 THR 28 HB -0.00 -0.02 0.20 -0.04 4.32 4.46 1l1iA12 THR 28 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.14 1l1iA12 ASN 29 H -0.01 0.15 -0.07 -0.55 8.53 8.06 1l1iA12 ASN 29 HA -0.01 0.31 0.05 -0.75 4.76 4.35 1l1iA12 ASN 29 HB2 -0.01 -0.02 -0.36 -0.04 2.88 2.46 1l1iA12 ASN 29 HB3 -0.00 -0.14 0.31 -0.04 2.79 2.92 1l1iA12 ASN 29 HD21 -0.01 -0.06 -0.09 -0.04 7.03 6.83 1l1iA12 ASN 29 HD22 -0.01 -0.10 0.09 -0.04 7.74 7.68 1l1iA12 SER 30 H -0.01 0.20 0.25 -0.55 8.46 8.36 1l1iA12 SER 30 HA 0.00 -0.02 0.31 -0.75 4.49 4.02 1l1iA12 SER 30 HB2 0.01 -0.04 -0.48 -0.04 3.95 3.39 1l1iA12 SER 30 HB3 0.01 0.26 0.24 -0.04 3.93 4.41 1l1iA12 GLN 31 H 0.02 0.39 0.15 -0.55 8.47 8.48 1l1iA12 GLN 31 HA -0.01 -0.04 0.72 -0.75 4.36 4.27 1l1iA12 GLN 31 HB2 -0.05 0.06 0.04 -0.04 2.15 2.15 1l1iA12 GLN 31 HB3 -0.05 -0.09 0.08 -0.04 2.02 1.92 1l1iA12 GLN 31 HG2 -0.00 0.02 -0.12 -0.04 2.40 2.26 1l1iA12 GLN 31 HG3 -0.03 0.02 -0.08 -0.04 2.39 2.26 1l1iA12 GLN 31 HE21 -0.00 -0.04 -0.16 -0.04 6.97 6.73 1l1iA12 GLN 31 HE22 -0.01 0.10 -0.11 -0.04 7.69 7.63 1l1iA12 HIS 32 H -0.05 0.04 0.08 -0.55 8.41 7.93 1l1iA12 HIS 32 HA 0.01 -0.04 0.36 -0.75 4.63 4.20 1l1iA12 HIS 32 HB2 0.00 0.24 -0.46 -0.04 3.26 3.01 1l1iA12 HIS 32 HB3 0.00 -0.13 0.36 -0.04 3.20 3.39 1l1iA12 HIS 32 HD2 0.01 0.01 -0.12 -0.04 6.97 6.82 1l1iA12 HIS 32 HE1 0.02 0.01 0.03 -0.04 7.75 7.76 1l1iA12 CYS 33 H 0.04 -0.00 -0.65 -0.55 8.50 7.35 1l1iA12 CYS 33 HA 0.04 0.11 0.68 -0.75 4.58 4.65 1l1iA12 CYS 33 HB2 0.01 -0.01 -0.15 -0.04 2.97 2.78 1l1iA12 CYS 33 HB3 0.01 -0.06 0.08 -0.04 2.97 2.96 1l1iA12 VAL 34 H 0.08 0.22 -0.55 -0.55 8.24 7.44 1l1iA12 VAL 34 HA 0.03 -0.03 0.47 -0.75 4.13 3.85 1l1iA12 VAL 34 HB 0.09 -0.03 -0.01 -0.04 2.12 2.13 1l1iA12 VAL 34 HG13 0.08 0.04 -0.10 -0.04 0.97 0.95 1l1iA12 VAL 34 HG23 0.09 -0.05 0.05 -0.04 0.95 1.00 1l1iA12 LYS 35 H 0.03 0.09 -0.61 -0.55 8.42 7.38 1l1iA12 LYS 35 HA 0.02 0.17 0.85 -0.75 4.32 4.61 1l1iA12 LYS 35 HB2 0.02 -0.04 -0.09 -0.04 1.87 1.72 1l1iA12 LYS 35 HB3 0.01 -0.03 0.06 -0.04 1.79 1.79 1l1iA12 LYS 35 HG2 0.01 0.00 0.04 -0.04 1.46 1.47 1l1iA12 LYS 35 HG3 0.01 0.10 0.10 -0.04 1.46 1.63 1l1iA12 LYS 35 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 1l1iA12 LYS 35 HD3 0.02 0.02 0.05 -0.04 1.68 1.72 1l1iA12 LYS 35 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1l1iA12 LYS 35 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 1l1iA12 ALA 36 H 0.01 0.16 -0.32 -0.55 8.40 7.71 1l1iA12 ALA 36 HA 0.00 0.39 0.84 -0.75 4.34 4.82 1l1iA12 ALA 36 HB3 0.00 0.01 -0.23 -0.04 1.41 1.16 1l1iA12 ASN 37 H 0.00 0.52 0.22 -0.55 8.53 8.73 1l1iA12 ASN 37 HA -0.00 0.13 0.32 -0.75 4.76 4.46 1l1iA12 ASN 37 HB2 -0.00 -0.05 0.08 -0.04 2.88 2.86 1l1iA12 ASN 37 HB3 0.00 0.05 0.12 -0.04 2.79 2.91 1l1iA12 ASN 37 HD21 -0.00 -0.01 -0.26 -0.04 7.03 6.72 1l1iA12 ASN 37 HD22 -0.00 -0.05 -0.05 -0.04 7.74 7.59 1l1iA12 THR 38 H -0.01 0.23 -0.07 -0.55 8.28 7.89 1l1iA12 THR 38 HA -0.02 0.26 0.89 -0.75 4.39 4.77 1l1iA12 THR 38 HB -0.01 -0.06 0.06 -0.04 4.32 4.28 1l1iA12 THR 38 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.14 1l1iA12 CYS 39 H -0.02 0.38 0.14 -0.55 8.50 8.45 1l1iA12 CYS 39 HA -0.01 0.42 0.88 -0.75 4.58 5.11 1l1iA12 CYS 39 HB2 -0.02 0.00 -0.13 -0.04 2.97 2.78 1l1iA12 CYS 39 HB3 -0.02 0.06 -0.15 -0.04 2.97 2.82 1l1iA12 THR 40 H -0.01 0.42 0.19 -0.55 8.28 8.33 1l1iA12 THR 40 HA -0.02 -0.12 0.75 -0.75 4.39 4.25 1l1iA12 THR 40 HB -0.01 0.01 0.08 -0.04 4.32 4.36 1l1iA12 THR 40 HG23 -0.01 0.05 0.02 -0.04 1.22 1.24 1l1iA12 GLY 41 H -0.02 -0.01 0.05 -0.55 8.43 7.90 1l1iA12 GLY 41 HA2 -0.02 0.14 0.40 -0.51 4.01 4.02 1l1iA12 GLY 41 HA3 -0.02 -0.02 0.44 -0.51 4.01 3.90 1l1iA12 SER 42 H -0.03 0.17 -0.27 -0.55 8.46 7.78 1l1iA12 SER 42 HA -0.02 0.31 0.77 -0.75 4.49 4.80 1l1iA12 SER 42 HB2 -0.03 -0.01 -0.29 -0.04 3.95 3.57 1l1iA12 SER 42 HB3 -0.02 0.10 -0.32 -0.04 3.93 3.66 1l1iA12 THR 43 H -0.04 0.23 0.04 -0.55 8.28 7.97 1l1iA12 THR 43 HA -0.08 -0.03 0.81 -0.75 4.39 4.33 1l1iA12 THR 43 HB -0.07 -0.07 0.12 -0.04 4.32 4.26 1l1iA12 THR 43 HG23 -0.04 0.10 -0.26 -0.04 1.22 0.97 1l1iA12 ASP 44 H -0.08 0.17 0.04 -0.55 8.40 7.98 1l1iA12 ASP 44 HA -0.05 0.08 0.30 -0.75 4.63 4.20 1l1iA12 ASP 44 HB2 -0.07 -0.08 0.09 -0.04 2.71 2.61 1l1iA12 ASP 44 HB3 0.02 -0.10 0.09 -0.04 2.70 2.67 1l1iA12 CYS 45 H -0.20 0.05 -0.31 -0.55 8.50 7.49 1l1iA12 CYS 45 HA -0.02 0.17 0.85 -0.75 4.58 4.83 1l1iA12 CYS 45 HB2 -0.13 -0.17 -0.23 -0.04 2.97 2.40 1l1iA12 CYS 45 HB3 -0.07 -0.03 -0.09 -0.04 2.97 2.74 1l1iA12 ASN 46 H 0.05 0.19 0.17 -0.55 8.53 8.39 1l1iA12 ASN 46 HA 0.17 0.07 0.91 -0.75 4.76 5.15 1l1iA12 ASN 46 HB2 0.34 -0.05 0.06 -0.04 2.88 3.20 1l1iA12 ASN 46 HB3 0.13 0.08 0.13 -0.04 2.79 3.09 1l1iA12 ASN 46 HD21 0.09 0.04 -0.11 -0.04 7.03 7.01 1l1iA12 ASN 46 HD22 0.09 0.00 -0.05 -0.04 7.74 7.74 1l1iA12 THR 47 H 0.04 0.12 0.12 -0.55 8.28 8.01 1l1iA12 THR 47 HA 0.03 0.15 0.63 -0.75 4.39 4.44 1l1iA12 THR 47 HB 0.03 0.03 0.10 -0.04 4.32 4.44 1l1iA12 THR 47 HG23 0.02 0.06 -0.43 -0.04 1.22 0.82 1l1iA12 ALA 48 H -0.00 -0.18 -0.25 -0.55 8.40 7.42 1l1iA12 ALA 48 HA -0.01 -0.04 0.54 -0.75 4.34 4.08 1l1iA12 ALA 48 HB3 -0.03 -0.09 -0.18 -0.04 1.41 1.07 1l1iA12 GLN 49 H -0.01 0.80 0.47 -0.55 8.47 9.18 1l1iA12 GLN 49 HA -0.01 0.51 0.91 -0.75 4.36 5.02 1l1iA12 GLN 49 HB2 -0.00 0.03 0.23 -0.04 2.15 2.36 1l1iA12 GLN 49 HB3 -0.00 -0.09 0.12 -0.04 2.02 2.00 1l1iA12 GLN 49 HG2 0.00 -0.08 0.11 -0.04 2.40 2.40 1l1iA12 GLN 49 HG3 0.00 -0.01 0.23 -0.04 2.39 2.57 1l1iA12 GLN 49 HE21 0.01 -0.00 0.04 -0.04 6.97 6.97 1l1iA12 GLN 49 HE22 0.00 -0.06 0.05 -0.04 7.69 7.64 1l1iA12 THR 50 H -0.02 0.31 -0.07 -0.55 8.28 7.94 1l1iA12 THR 50 HA -0.03 -0.08 0.28 -0.75 4.39 3.81 1l1iA12 THR 50 HB -0.01 0.20 -0.19 -0.04 4.32 4.28 1l1iA12 THR 50 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 1l1iA12 CYS 51 H -0.04 0.59 0.18 -0.55 8.50 8.69 1l1iA12 CYS 51 HA -0.03 -0.11 0.36 -0.75 4.58 4.04 1l1iA12 CYS 51 HB2 -0.06 0.12 -0.03 -0.04 2.97 2.96 1l1iA12 CYS 51 HB3 -0.04 -0.01 0.25 -0.04 2.97 3.12 1l1iA12 THR 52 H -0.03 0.02 0.12 -0.55 8.28 7.85 1l1iA12 THR 52 HA -0.03 0.13 0.49 -0.75 4.39 4.24 1l1iA12 THR 52 HB -0.02 -0.09 0.28 -0.04 4.32 4.45 1l1iA12 THR 52 HG23 -0.02 0.03 0.07 -0.04 1.22 1.27 1l1iA12 ASN 53 H -0.02 0.05 0.17 -0.55 8.53 8.18 1l1iA12 ASN 53 HA -0.03 0.22 0.40 -0.75 4.76 4.60 1l1iA12 ASN 53 HB2 -0.02 -0.15 0.26 -0.04 2.88 2.93 1l1iA12 ASN 53 HB3 -0.02 0.06 0.12 -0.04 2.79 2.91 1l1iA12 ASN 53 HD21 -0.02 0.01 0.08 -0.04 7.03 7.06 1l1iA12 ASN 53 HD22 -0.01 -0.02 0.09 -0.04 7.74 7.76 1l1iA12 SER 54 H -0.04 0.14 0.27 -0.55 8.46 8.28 1l1iA12 SER 54 HA -0.05 0.50 0.92 -0.75 4.49 5.11 1l1iA12 SER 54 HB2 -0.07 0.18 -0.04 -0.04 3.95 3.98 1l1iA12 SER 54 HB3 -0.08 0.23 0.00 -0.04 3.93 4.05 1l1iA12 LYS 55 H -0.11 -0.01 0.29 -0.55 8.42 8.04 1l1iA12 LYS 55 HA -0.07 0.19 0.86 -0.75 4.32 4.55 1l1iA12 LYS 55 HB2 -0.05 -0.07 0.00 -0.04 1.87 1.71 1l1iA12 LYS 55 HB3 -0.03 0.01 0.23 -0.04 1.79 1.95 1l1iA12 LYS 55 HG2 -0.03 -0.02 0.23 -0.04 1.46 1.61 1l1iA12 LYS 55 HG3 -0.03 0.05 -0.18 -0.04 1.46 1.26 1l1iA12 LYS 55 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 1l1iA12 LYS 55 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 1l1iA12 LYS 55 HE2 0.01 -0.01 0.04 -0.04 2.99 2.98 1l1iA12 LYS 55 HE3 0.00 0.03 0.08 -0.04 2.99 3.06 1l1iA12 ASP 56 H -0.23 0.01 0.16 -0.55 8.40 7.79 1l1iA12 ASP 56 HA -0.86 0.29 0.66 -0.75 4.63 3.97 1l1iA12 ASP 56 HB2 -0.23 -0.18 -0.12 -0.04 2.71 2.14 1l1iA12 ASP 56 HB3 -0.49 -0.00 0.13 -0.04 2.70 2.29 1l1iA12 CYS 57 H -0.33 0.06 0.00 -0.55 8.50 7.69 1l1iA12 CYS 57 HA -0.26 0.27 0.39 -0.75 4.58 4.23 1l1iA12 CYS 57 HB2 -0.15 0.00 0.07 -0.04 2.97 2.85 1l1iA12 CYS 57 HB3 -0.12 -0.03 -0.02 -0.04 2.97 2.76 1l1iA12 PHE 58 H -0.68 0.85 0.20 -0.55 8.34 8.16 1l1iA12 PHE 58 HA -0.62 -0.16 0.42 -0.75 4.62 3.51 1l1iA12 PHE 58 HB2 -0.18 0.04 0.17 -0.04 3.15 3.14 1l1iA12 PHE 58 HB3 -0.95 -0.03 -0.02 -0.04 3.06 2.01 1l1iA12 PHE 58 HD2 -0.33 -0.07 -0.14 -0.04 7.28 6.70 1l1iA12 PHE 58 HE2 0.09 -0.06 -0.06 -0.04 7.38 7.31 1l1iA12 PHE 58 HZ 0.07 -0.01 0.04 -0.04 7.32 7.37 1l1iA12 GLU 59 H 0.04 0.22 0.03 -0.55 8.60 8.34 1l1iA12 GLU 59 HA 0.01 0.11 0.62 -0.75 4.29 4.27 1l1iA12 GLU 59 HB2 0.07 -0.11 0.12 -0.04 2.09 2.13 1l1iA12 GLU 59 HB3 0.03 0.27 0.08 -0.04 1.99 2.33 1l1iA12 GLU 59 HG2 0.03 -0.04 0.07 -0.04 2.34 2.36 1l1iA12 GLU 59 HG3 0.02 0.00 0.13 -0.04 2.34 2.45 1l1iA12 ALA 60 H -0.06 0.20 -1.12 -0.55 8.40 6.88 1l1iA12 ALA 60 HA -0.02 0.14 0.31 -0.75 4.34 4.02 1l1iA12 ALA 60 HB3 -0.06 -0.08 -0.40 -0.04 1.41 0.82 1l1iA12 ASN 61 H -0.01 0.92 0.19 -0.55 8.53 9.08 1l1iA12 ASN 61 HA 0.01 0.09 0.50 -0.75 4.76 4.60 1l1iA12 ASN 61 HB2 0.01 -0.08 0.09 -0.04 2.88 2.85 1l1iA12 ASN 61 HB3 0.00 0.07 0.18 -0.04 2.79 3.01 1l1iA12 ASN 61 HD21 -0.00 -0.04 0.13 -0.04 7.03 7.09 1l1iA12 ASN 61 HD22 -0.00 -0.12 0.03 -0.04 7.74 7.61 1l1iA12 THR 62 H -0.02 0.17 -0.22 -0.55 8.28 7.66 1l1iA12 THR 62 HA -0.01 0.12 0.89 -0.75 4.39 4.63 1l1iA12 THR 62 HB -0.01 -0.06 0.13 -0.04 4.32 4.33 1l1iA12 THR 62 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 1l1iA12 CYS 63 H -0.02 0.19 -0.11 -0.55 8.50 8.02 1l1iA12 CYS 63 HA -0.04 0.48 0.98 -0.75 4.58 5.25 1l1iA12 CYS 63 HB2 -0.07 -0.03 0.02 -0.04 2.97 2.84 1l1iA12 CYS 63 HB3 -0.07 0.03 -0.11 -0.04 2.97 2.78 1l1iA12 THR 64 H -0.02 0.19 -0.10 -0.55 8.28 7.80 1l1iA12 THR 64 HA -0.02 0.05 0.70 -0.75 4.39 4.37 1l1iA12 THR 64 HB -0.01 0.03 -0.00 -0.04 4.32 4.29 1l1iA12 THR 64 HG23 -0.01 -0.00 -0.08 -0.04 1.22 1.09 1l1iA12 ASP 65 H -0.01 0.12 0.14 -0.55 8.40 8.10 1l1iA12 ASP 65 HA -0.01 0.15 0.44 -0.75 4.63 4.45 1l1iA12 ASP 65 HB2 -0.02 0.07 0.03 -0.04 2.71 2.75 1l1iA12 ASP 65 HB3 -0.01 0.01 0.23 -0.04 2.70 2.89 1l1iA12 SER 66 H -0.02 0.01 -0.46 -0.55 8.46 7.44 1l1iA12 SER 66 HA -0.03 0.26 0.88 -0.75 4.49 4.85 1l1iA12 SER 66 HB2 -0.05 0.01 -0.29 -0.04 3.95 3.58 1l1iA12 SER 66 HB3 -0.06 0.01 -0.02 -0.04 3.93 3.83 1l1iA12 THR 67 H -0.03 0.43 0.26 -0.55 8.28 8.39 1l1iA12 THR 67 HA 0.01 -0.35 0.96 -0.75 4.39 4.25 1l1iA12 THR 67 HB 0.01 0.06 0.00 -0.04 4.32 4.35 1l1iA12 THR 67 HG23 -0.00 0.03 0.06 -0.04 1.22 1.27 1l1iA12 ASN 68 H 0.05 -0.03 0.07 -0.55 8.53 8.08 1l1iA12 ASN 68 HA 0.18 0.05 0.31 -0.75 4.76 4.54 1l1iA12 ASN 68 HB2 0.09 0.02 -0.43 -0.04 2.88 2.51 1l1iA12 ASN 68 HB3 0.11 -0.00 0.17 -0.04 2.79 3.02 1l1iA12 ASN 68 HD21 0.22 0.12 0.05 -0.04 7.03 7.38 1l1iA12 ASN 68 HD22 0.24 -0.01 -0.00 -0.04 7.74 7.93 1l1iA12 CYS 69 H 0.17 0.23 0.11 -0.55 8.50 8.46 1l1iA12 CYS 69 HA -0.11 0.16 0.43 -0.75 4.58 4.30 1l1iA12 CYS 69 HB2 0.02 -0.36 -0.36 -0.04 2.97 2.22 1l1iA12 CYS 69 HB3 -0.01 0.02 -0.17 -0.04 2.97 2.76 1l1iA12 TYR 70 H -0.34 0.28 0.19 -0.55 8.29 7.87 1l1iA12 TYR 70 HA 0.09 0.23 0.78 -0.75 4.56 4.91 1l1iA12 TYR 70 HB2 0.04 0.02 0.22 -0.04 3.06 3.30 1l1iA12 TYR 70 HB3 0.05 0.06 0.06 -0.04 2.98 3.11 1l1iA12 TYR 70 HD2 0.06 0.03 -0.24 -0.04 7.15 6.95 1l1iA12 TYR 70 HE2 -0.13 0.00 -0.11 -0.04 6.85 6.56 1l1iA12 LYS 71 H 0.01 0.04 0.16 -0.55 8.42 8.07 1l1iA12 LYS 71 HA 0.08 0.10 0.53 -0.75 4.32 4.27 1l1iA12 LYS 71 HB2 0.01 0.12 0.23 -0.04 1.87 2.18 1l1iA12 LYS 71 HB3 0.04 -0.04 0.16 -0.04 1.79 1.91 1l1iA12 LYS 71 HG2 0.16 0.20 -0.14 -0.04 1.46 1.64 1l1iA12 LYS 71 HG3 0.04 -0.22 -0.66 -0.04 1.46 0.57 1l1iA12 LYS 71 HD2 0.06 -0.03 -0.28 -0.04 1.69 1.39 1l1iA12 LYS 71 HD3 0.08 -0.00 -0.05 -0.04 1.68 1.67 1l1iA12 LYS 71 HE2 0.32 0.03 -0.09 -0.04 2.99 3.21 1l1iA12 LYS 71 HE3 0.26 -0.09 -0.16 -0.04 2.99 2.96 1l1iA12 ALA 72 H 0.07 0.02 0.08 -0.55 8.40 8.03 1l1iA12 ALA 72 HA 0.02 0.39 0.87 -0.75 4.34 4.86 1l1iA12 ALA 72 HB3 0.01 -0.06 -0.07 -0.04 1.41 1.24 1l1iA12 THR 73 H 0.02 0.87 0.38 -0.55 8.28 9.01 1l1iA12 THR 73 HA 0.08 0.02 0.91 -0.75 4.39 4.65 1l1iA12 THR 73 HB 0.04 0.04 -0.02 -0.04 4.32 4.34 1l1iA12 THR 73 HG23 0.02 0.07 0.04 -0.04 1.22 1.31 1l1iA12 ALA 74 H 0.02 0.09 -0.12 -0.55 8.40 7.84 1l1iA12 ALA 74 HA 0.01 0.21 0.72 -0.75 4.34 4.52 1l1iA12 ALA 74 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 1l1iA12 CYS 75 H -0.01 0.20 -0.07 -0.55 8.50 8.07 1l1iA12 CYS 75 HA -0.01 0.06 0.66 -0.75 4.58 4.54 1l1iA12 CYS 75 HB2 -0.03 -0.16 -0.35 -0.04 2.97 2.39 1l1iA12 CYS 75 HB3 -0.03 0.08 -0.26 -0.04 2.97 2.72 1l1iA12 THR 76 H -0.01 -0.06 0.10 -0.55 8.28 7.76 1l1iA12 THR 76 HA -0.01 0.21 0.61 -0.75 4.39 4.44 1l1iA12 THR 76 HB -0.01 -0.11 -0.01 -0.04 4.32 4.15 1l1iA12 THR 76 HG23 -0.01 0.01 0.00 -0.04 1.22 1.19 1l1iA12 ASN 77 H -0.01 -0.04 0.10 -0.55 8.53 8.04 1l1iA12 ASN 77 HA -0.01 0.21 0.57 -0.75 4.76 4.77 1l1iA12 ASN 77 HB2 -0.01 0.04 0.19 -0.04 2.88 3.06 1l1iA12 ASN 77 HB3 -0.01 0.20 0.04 -0.04 2.79 2.99 1l1iA12 ASN 77 HD21 -0.01 0.12 -0.08 -0.04 7.03 7.02 1l1iA12 ASN 77 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 1l1iA12 SER 78 H -0.01 0.29 0.19 -0.55 8.46 8.39 1l1iA12 SER 78 HA -0.00 0.39 0.89 -0.75 4.49 5.01 1l1iA12 SER 78 HB2 -0.01 -0.13 0.07 -0.04 3.95 3.84 1l1iA12 SER 78 HB3 -0.01 -0.22 0.05 -0.04 3.93 3.71 1l1iA12 SER 79 H 0.01 0.32 0.45 -0.55 8.46 8.69 1l1iA12 SER 79 HA 0.02 0.24 0.64 -0.75 4.49 4.63 1l1iA12 SER 79 HB2 0.02 -0.01 0.30 -0.04 3.95 4.23 1l1iA12 SER 79 HB3 0.05 -0.12 0.08 -0.04 3.93 3.90 1l1iA12 GLY 80 H 0.03 0.01 -0.02 -0.55 8.43 7.91 1l1iA12 GLY 80 HA2 0.09 0.30 0.83 -0.51 4.01 4.72 1l1iA12 GLY 80 HA3 0.09 -0.27 0.47 -0.51 4.01 3.78 1l1iA12 CYS 81 H 0.01 -0.05 -0.46 -0.55 8.50 7.46 1l1iA12 CYS 81 HA 0.01 0.13 0.50 -0.75 4.58 4.46 1l1iA12 CYS 81 HB2 -0.01 -0.04 -0.09 -0.04 2.97 2.79 1l1iA12 CYS 81 HB3 -0.01 0.05 -0.01 -0.04 2.97 2.97 1l1iA12 PRO 82 HA -0.07 0.19 0.55 -0.51 4.44 4.59 1l1iA12 PRO 82 HB2 -0.45 0.05 -0.08 -0.04 2.28 1.76 1l1iA12 PRO 82 HB3 -0.10 0.09 0.01 -0.04 2.02 1.98 1l1iA12 PRO 82 HG2 -0.39 -0.13 0.12 -0.04 2.03 1.58 1l1iA12 PRO 82 HG3 0.03 0.13 0.06 -0.04 2.03 2.21 1l1iA12 PRO 82 HD2 -0.02 -0.07 0.14 -0.04 3.68 3.69 1l1iA12 PRO 82 HD3 0.03 0.44 0.34 -0.04 3.65 4.42 1l1iA12 GLY 83 H -0.18 0.02 0.07 -0.55 8.43 7.78 1l1iA12 GLY 83 HA2 -0.05 -0.10 0.19 -0.51 4.01 3.53 1l1iA12 GLY 83 HA3 -0.08 0.29 0.89 -0.51 4.01 4.60 1l1iA12 HIS 84 H -0.08 -0.02 0.06 -0.55 8.41 7.83 1l1iA12 HIS 84 HA 0.01 0.18 0.37 -0.75 4.63 4.44 1l1iA12 HIS 84 HB2 0.01 0.12 0.16 -0.04 3.26 3.52 1l1iA12 HIS 84 HB3 0.01 0.03 0.07 -0.04 3.20 3.27 1l1iA12 HIS 84 HD2 0.01 0.03 -0.06 -0.04 6.97 6.91 1l1iA12 HIS 84 HE1 0.04 0.03 -0.02 -0.04 7.75 7.76