============================================================================= 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 -0.442 7.035 -10.228 -99.200 -91.000 PHE 58 1.000 0.363 -7.079 -9.813 -99.200 -91.000 TYR 70 0.840 -0.575 -11.697 -11.548 -99.200 -91.000 HIS 84 0.900 -12.689 -22.562 -5.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l1iA13 GLN 1 HA -0.00 -0.04 0.15 -0.75 4.36 3.72 1l1iA13 GLN 1 HB2 -0.00 0.02 0.05 -0.04 2.15 2.18 1l1iA13 GLN 1 HB3 -0.00 -0.00 -0.02 -0.04 2.02 1.95 1l1iA13 GLN 1 HG2 -0.00 -0.10 0.08 -0.04 2.40 2.34 1l1iA13 GLN 1 HG3 -0.00 0.02 0.05 -0.04 2.39 2.42 1l1iA13 GLN 1 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.93 1l1iA13 GLN 1 HE22 -0.00 0.03 0.01 -0.04 7.69 7.69 1l1iA13 CYS 2 H -0.00 0.11 -0.03 -0.55 8.50 8.03 1l1iA13 CYS 2 HA -0.00 0.24 0.81 -0.75 4.58 4.87 1l1iA13 CYS 2 HB2 0.00 -0.14 0.16 -0.04 2.97 2.95 1l1iA13 CYS 2 HB3 -0.00 -0.05 0.08 -0.04 2.97 2.96 1l1iA13 THR 3 H -0.00 0.29 -0.05 -0.55 8.28 7.97 1l1iA13 THR 3 HA -0.00 0.26 0.52 -0.75 4.39 4.42 1l1iA13 THR 3 HB -0.00 -0.06 0.08 -0.04 4.32 4.29 1l1iA13 THR 3 HG23 -0.00 0.01 0.15 -0.04 1.22 1.35 1l1iA13 GLY 4 H -0.00 0.54 0.25 -0.55 8.43 8.67 1l1iA13 GLY 4 HA2 -0.00 -0.08 0.45 -0.51 4.01 3.87 1l1iA13 GLY 4 HA3 -0.00 0.18 0.96 -0.51 4.01 4.64 1l1iA13 GLY 5 H -0.00 0.08 0.18 -0.55 8.43 8.14 1l1iA13 GLY 5 HA2 -0.00 -0.00 0.34 -0.51 4.01 3.83 1l1iA13 GLY 5 HA3 -0.00 0.13 0.71 -0.51 4.01 4.33 1l1iA13 ALA 6 H -0.01 0.11 0.10 -0.55 8.40 8.05 1l1iA13 ALA 6 HA -0.01 0.21 1.03 -0.75 4.34 4.82 1l1iA13 ALA 6 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.45 1l1iA13 ASP 7 H -0.01 0.66 -0.11 -0.55 8.40 8.39 1l1iA13 ASP 7 HA -0.03 0.02 0.52 -0.75 4.63 4.39 1l1iA13 ASP 7 HB2 -0.02 -0.02 -0.33 -0.04 2.71 2.30 1l1iA13 ASP 7 HB3 -0.01 0.03 -0.09 -0.04 2.70 2.58 1l1iA13 CYS 8 H -0.02 0.17 0.06 -0.55 8.50 8.16 1l1iA13 CYS 8 HA -0.00 0.21 0.89 -0.75 4.58 4.92 1l1iA13 CYS 8 HB2 -0.00 -0.08 0.08 -0.04 2.97 2.92 1l1iA13 CYS 8 HB3 -0.00 0.01 -0.03 -0.04 2.97 2.91 1l1iA13 THR 9 H -0.00 0.27 0.07 -0.55 8.28 8.07 1l1iA13 THR 9 HA -0.01 0.14 0.93 -0.75 4.39 4.69 1l1iA13 THR 9 HB -0.01 0.02 -0.06 -0.04 4.32 4.23 1l1iA13 THR 9 HG23 -0.00 0.02 0.10 -0.04 1.22 1.29 1l1iA13 SER 10 H -0.00 0.20 0.08 -0.55 8.46 8.19 1l1iA13 SER 10 HA -0.00 0.02 0.26 -0.75 4.49 4.02 1l1iA13 SER 10 HB2 -0.00 -0.03 -0.04 -0.04 3.95 3.83 1l1iA13 SER 10 HB3 -0.00 0.25 -0.04 -0.04 3.93 4.09 1l1iA13 CYS 11 H 0.00 0.08 -0.48 -0.55 8.50 7.55 1l1iA13 CYS 11 HA 0.00 0.15 0.88 -0.75 4.58 4.86 1l1iA13 CYS 11 HB2 0.00 -0.03 -0.03 -0.04 2.97 2.87 1l1iA13 CYS 11 HB3 0.00 -0.00 -0.12 -0.04 2.97 2.81 1l1iA13 THR 12 H 0.00 0.06 0.07 -0.55 8.28 7.87 1l1iA13 THR 12 HA 0.01 0.25 0.84 -0.75 4.39 4.74 1l1iA13 THR 12 HB 0.00 -0.05 -0.12 -0.04 4.32 4.11 1l1iA13 THR 12 HG23 0.00 -0.04 -0.04 -0.04 1.22 1.10 1l1iA13 GLY 13 H 0.00 -0.08 0.08 -0.55 8.43 7.88 1l1iA13 GLY 13 HA2 -0.00 0.11 0.41 -0.51 4.01 4.01 1l1iA13 GLY 13 HA3 -0.00 0.00 0.40 -0.51 4.01 3.90 1l1iA13 ALA 14 H 0.00 0.15 0.04 -0.55 8.40 8.04 1l1iA13 ALA 14 HA -0.00 0.24 0.92 -0.75 4.34 4.75 1l1iA13 ALA 14 HB3 -0.00 0.04 -0.00 -0.04 1.41 1.40 1l1iA13 CYS 15 H 0.00 0.24 0.05 -0.55 8.50 8.25 1l1iA13 CYS 15 HA 0.00 0.16 0.64 -0.75 4.58 4.63 1l1iA13 CYS 15 HB2 0.01 -0.08 -0.03 -0.04 2.97 2.83 1l1iA13 CYS 15 HB3 0.01 -0.04 -0.05 -0.04 2.97 2.85 1l1iA13 THR 16 H 0.00 0.33 0.12 -0.55 8.28 8.18 1l1iA13 THR 16 HA -0.00 -0.02 0.86 -0.75 4.39 4.47 1l1iA13 THR 16 HB -0.00 -0.02 0.04 -0.04 4.32 4.29 1l1iA13 THR 16 HG23 -0.00 0.09 -0.00 -0.04 1.22 1.26 1l1iA13 GLY 17 H 0.00 0.04 -0.67 -0.55 8.43 7.26 1l1iA13 GLY 17 HA2 0.00 -0.14 0.19 -0.51 4.01 3.55 1l1iA13 GLY 17 HA3 0.00 0.20 0.69 -0.51 4.01 4.38 1l1iA13 CYS 18 H 0.01 -0.11 -0.07 -0.55 8.50 7.78 1l1iA13 CYS 18 HA 0.00 0.18 0.71 -0.75 4.58 4.72 1l1iA13 CYS 18 HB2 -0.00 0.20 -0.23 -0.04 2.97 2.90 1l1iA13 CYS 18 HB3 0.00 0.30 -0.26 -0.04 2.97 2.97 1l1iA13 GLY 19 H 0.01 -0.04 -0.08 -0.55 8.43 7.78 1l1iA13 GLY 19 HA2 0.01 -0.06 0.28 -0.51 4.01 3.74 1l1iA13 GLY 19 HA3 -0.01 0.15 0.53 -0.51 4.01 4.16 1l1iA13 ASN 20 H -0.00 0.16 -0.22 -0.55 8.53 7.92 1l1iA13 ASN 20 HA 0.07 0.23 0.87 -0.75 4.76 5.17 1l1iA13 ASN 20 HB2 -0.03 -0.06 0.00 -0.04 2.88 2.75 1l1iA13 ASN 20 HB3 -0.06 0.05 -0.01 -0.04 2.79 2.73 1l1iA13 ASN 20 HD21 -0.28 0.06 -0.08 -0.04 7.03 6.68 1l1iA13 ASN 20 HD22 -0.67 0.01 0.00 -0.04 7.74 7.04 1l1iA13 CYS 21 H 0.22 0.27 0.07 -0.55 8.50 8.51 1l1iA13 CYS 21 HA 0.03 0.27 0.81 -0.75 4.58 4.94 1l1iA13 CYS 21 HB2 0.05 -0.02 -0.14 -0.04 2.97 2.81 1l1iA13 CYS 21 HB3 0.02 0.00 0.02 -0.04 2.97 2.97 1l1iA13 PRO 22 HA 0.04 0.07 0.66 -0.51 4.44 4.70 1l1iA13 PRO 22 HB2 0.01 0.04 0.05 -0.04 2.28 2.34 1l1iA13 PRO 22 HB3 0.02 -0.00 0.04 -0.04 2.02 2.03 1l1iA13 PRO 22 HG2 0.01 -0.00 0.05 -0.04 2.03 2.05 1l1iA13 PRO 22 HG3 0.01 -0.03 -0.00 -0.04 2.03 1.96 1l1iA13 PRO 22 HD2 0.01 0.15 0.23 -0.04 3.68 4.04 1l1iA13 PRO 22 HD3 0.02 0.10 -0.01 -0.04 3.65 3.72 1l1iA13 ASN 23 H 0.01 0.20 0.21 -0.55 8.53 8.41 1l1iA13 ASN 23 HA 0.00 0.03 0.33 -0.75 4.76 4.37 1l1iA13 ASN 23 HB2 0.00 0.10 0.22 -0.04 2.88 3.17 1l1iA13 ASN 23 HB3 0.00 -0.03 0.15 -0.04 2.79 2.87 1l1iA13 ASN 23 HD21 0.01 -0.04 -0.11 -0.04 7.03 6.84 1l1iA13 ASN 23 HD22 0.00 0.01 -0.07 -0.04 7.74 7.65 1l1iA13 ALA 24 H 0.00 -0.08 -0.51 -0.55 8.40 7.27 1l1iA13 ALA 24 HA -0.00 0.40 0.72 -0.75 4.34 4.70 1l1iA13 ALA 24 HB3 0.00 -0.03 -0.18 -0.04 1.41 1.16 1l1iA13 VAL 25 H -0.00 0.33 0.31 -0.55 8.24 8.33 1l1iA13 VAL 25 HA -0.01 0.16 0.70 -0.75 4.13 4.22 1l1iA13 VAL 25 HB -0.01 0.06 0.14 -0.04 2.12 2.27 1l1iA13 VAL 25 HG13 -0.01 0.03 0.07 -0.04 0.97 1.02 1l1iA13 VAL 25 HG23 -0.01 -0.03 0.05 -0.04 0.95 0.92 1l1iA13 THR 26 H -0.01 0.25 0.18 -0.55 8.28 8.15 1l1iA13 THR 26 HA -0.02 0.09 0.70 -0.75 4.39 4.42 1l1iA13 THR 26 HB -0.01 -0.01 -0.09 -0.04 4.32 4.17 1l1iA13 THR 26 HG23 -0.01 0.04 0.09 -0.04 1.22 1.30 1l1iA13 CYS 27 H -0.01 0.42 0.27 -0.55 8.50 8.63 1l1iA13 CYS 27 HA -0.00 0.11 0.85 -0.75 4.58 4.78 1l1iA13 CYS 27 HB2 -0.00 0.12 -0.15 -0.04 2.97 2.90 1l1iA13 CYS 27 HB3 0.00 -0.17 0.07 -0.04 2.97 2.83 1l1iA13 THR 28 H -0.00 0.59 0.27 -0.55 8.28 8.59 1l1iA13 THR 28 HA -0.01 0.07 0.87 -0.75 4.39 4.57 1l1iA13 THR 28 HB -0.00 -0.05 0.21 -0.04 4.32 4.44 1l1iA13 THR 28 HG23 -0.00 0.02 -0.03 -0.04 1.22 1.17 1l1iA13 ASN 29 H -0.01 0.10 0.10 -0.55 8.53 8.17 1l1iA13 ASN 29 HA -0.00 0.07 -0.49 -0.75 4.76 3.59 1l1iA13 ASN 29 HB2 -0.00 0.04 0.42 -0.04 2.88 3.30 1l1iA13 ASN 29 HB3 -0.00 0.19 0.35 -0.04 2.79 3.28 1l1iA13 ASN 29 HD21 -0.00 0.33 -0.29 -0.04 7.03 7.02 1l1iA13 ASN 29 HD22 -0.00 -0.09 -0.17 -0.04 7.74 7.44 1l1iA13 SER 30 H 0.00 0.27 0.20 -0.55 8.46 8.39 1l1iA13 SER 30 HA 0.01 0.09 0.21 -0.75 4.49 4.05 1l1iA13 SER 30 HB2 0.02 0.07 0.09 -0.04 3.95 4.09 1l1iA13 SER 30 HB3 0.02 -0.36 0.01 -0.04 3.93 3.55 1l1iA13 GLN 31 H 0.04 0.12 -0.01 -0.55 8.47 8.07 1l1iA13 GLN 31 HA 0.02 0.01 0.70 -0.75 4.36 4.34 1l1iA13 GLN 31 HB2 0.02 0.05 -0.20 -0.04 2.15 1.97 1l1iA13 GLN 31 HB3 0.03 0.07 0.18 -0.04 2.02 2.26 1l1iA13 GLN 31 HG2 0.04 0.00 0.10 -0.04 2.40 2.50 1l1iA13 GLN 31 HG3 0.02 -0.08 0.04 -0.04 2.39 2.33 1l1iA13 GLN 31 HE21 0.01 0.03 -0.10 -0.04 6.97 6.87 1l1iA13 GLN 31 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 1l1iA13 HIS 32 H 0.05 0.06 -0.14 -0.55 8.41 7.84 1l1iA13 HIS 32 HA -0.02 0.05 0.37 -0.75 4.63 4.28 1l1iA13 HIS 32 HB2 -0.01 0.43 0.01 -0.04 3.26 3.65 1l1iA13 HIS 32 HB3 -0.01 -0.21 0.21 -0.04 3.20 3.15 1l1iA13 HIS 32 HD2 -0.01 0.06 0.15 -0.04 6.97 7.12 1l1iA13 HIS 32 HE1 -0.01 0.02 0.06 -0.04 7.75 7.78 1l1iA13 CYS 33 H -0.04 0.19 -0.02 -0.55 8.50 8.08 1l1iA13 CYS 33 HA -0.06 0.15 0.71 -0.75 4.58 4.62 1l1iA13 CYS 33 HB2 -0.04 0.12 0.07 -0.04 2.97 3.08 1l1iA13 CYS 33 HB3 -0.04 -0.01 0.12 -0.04 2.97 3.00 1l1iA13 VAL 34 H -0.28 0.15 -0.59 -0.55 8.24 6.97 1l1iA13 VAL 34 HA -0.16 -0.14 0.33 -0.75 4.13 3.41 1l1iA13 VAL 34 HB -0.26 0.01 -0.01 -0.04 2.12 1.81 1l1iA13 VAL 34 HG13 -0.27 0.05 -0.02 -0.04 0.97 0.70 1l1iA13 VAL 34 HG23 -0.13 -0.03 -0.04 -0.04 0.95 0.70 1l1iA13 LYS 35 H -0.13 0.16 -0.18 -0.55 8.42 7.72 1l1iA13 LYS 35 HA -0.07 0.16 0.80 -0.75 4.32 4.46 1l1iA13 LYS 35 HB2 -0.04 0.05 0.16 -0.04 1.87 2.00 1l1iA13 LYS 35 HB3 -0.06 -0.05 0.05 -0.04 1.79 1.68 1l1iA13 LYS 35 HG2 -0.04 0.04 -0.07 -0.04 1.46 1.35 1l1iA13 LYS 35 HG3 -0.02 0.03 0.11 -0.04 1.46 1.53 1l1iA13 LYS 35 HD2 -0.07 -0.06 0.10 -0.04 1.69 1.62 1l1iA13 LYS 35 HD3 -0.00 0.09 0.20 -0.04 1.68 1.93 1l1iA13 LYS 35 HE2 0.00 -0.06 0.11 -0.04 2.99 3.00 1l1iA13 LYS 35 HE3 -0.02 0.03 0.06 -0.04 2.99 3.02 1l1iA13 ALA 36 H -0.07 0.28 -0.61 -0.55 8.40 7.45 1l1iA13 ALA 36 HA -0.03 0.34 0.82 -0.75 4.34 4.72 1l1iA13 ALA 36 HB3 -0.04 -0.06 -0.07 -0.04 1.41 1.20 1l1iA13 ASN 37 H -0.02 0.68 0.31 -0.55 8.53 8.94 1l1iA13 ASN 37 HA -0.03 0.09 0.37 -0.75 4.76 4.44 1l1iA13 ASN 37 HB2 -0.02 0.13 0.24 -0.04 2.88 3.19 1l1iA13 ASN 37 HB3 -0.02 -0.06 0.04 -0.04 2.79 2.72 1l1iA13 ASN 37 HD21 -0.02 0.05 0.14 -0.04 7.03 7.16 1l1iA13 ASN 37 HD22 -0.02 -0.02 0.04 -0.04 7.74 7.70 1l1iA13 THR 38 H -0.02 0.19 -0.01 -0.55 8.28 7.88 1l1iA13 THR 38 HA -0.03 0.14 0.73 -0.75 4.39 4.48 1l1iA13 THR 38 HB -0.02 -0.04 -0.05 -0.04 4.32 4.18 1l1iA13 THR 38 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.11 1l1iA13 CYS 39 H -0.03 0.45 0.18 -0.55 8.50 8.56 1l1iA13 CYS 39 HA -0.02 0.26 0.93 -0.75 4.58 5.00 1l1iA13 CYS 39 HB2 -0.03 -0.06 -0.11 -0.04 2.97 2.73 1l1iA13 CYS 39 HB3 -0.03 0.05 -0.03 -0.04 2.97 2.91 1l1iA13 THR 40 H -0.01 0.31 0.21 -0.55 8.28 8.24 1l1iA13 THR 40 HA -0.01 0.05 1.00 -0.75 4.39 4.67 1l1iA13 THR 40 HB -0.01 0.01 0.11 -0.04 4.32 4.39 1l1iA13 THR 40 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.16 1l1iA13 GLY 41 H -0.01 0.37 0.31 -0.55 8.43 8.55 1l1iA13 GLY 41 HA2 -0.01 0.18 0.40 -0.51 4.01 4.08 1l1iA13 GLY 41 HA3 -0.00 -0.01 0.48 -0.51 4.01 3.96 1l1iA13 SER 42 H -0.01 0.14 -0.22 -0.55 8.46 7.81 1l1iA13 SER 42 HA -0.00 0.38 0.69 -0.75 4.49 4.81 1l1iA13 SER 42 HB2 -0.01 -0.04 -0.41 -0.04 3.95 3.46 1l1iA13 SER 42 HB3 -0.02 -0.03 -0.24 -0.04 3.93 3.60 1l1iA13 THR 43 H -0.01 0.10 -0.10 -0.55 8.28 7.73 1l1iA13 THR 43 HA -0.02 -0.01 0.74 -0.75 4.39 4.35 1l1iA13 THR 43 HB -0.00 -0.06 0.14 -0.04 4.32 4.35 1l1iA13 THR 43 HG23 0.00 0.11 -0.23 -0.04 1.22 1.06 1l1iA13 ASP 44 H -0.01 0.20 -0.01 -0.55 8.40 8.03 1l1iA13 ASP 44 HA -0.07 0.07 0.26 -0.75 4.63 4.14 1l1iA13 ASP 44 HB2 -0.02 -0.10 -0.29 -0.04 2.71 2.26 1l1iA13 ASP 44 HB3 -0.13 -0.04 0.02 -0.04 2.70 2.52 1l1iA13 CYS 45 H -0.16 0.08 -0.15 -0.55 8.50 7.73 1l1iA13 CYS 45 HA -0.14 0.19 0.72 -0.75 4.58 4.59 1l1iA13 CYS 45 HB2 -0.10 -0.12 -0.16 -0.04 2.97 2.54 1l1iA13 CYS 45 HB3 -0.11 0.02 -0.08 -0.04 2.97 2.76 1l1iA13 ASN 46 H -0.18 0.28 0.31 -0.55 8.53 8.40 1l1iA13 ASN 46 HA -0.46 0.07 1.01 -0.75 4.76 4.63 1l1iA13 ASN 46 HB2 -0.27 -0.07 0.02 -0.04 2.88 2.51 1l1iA13 ASN 46 HB3 -0.15 0.09 0.10 -0.04 2.79 2.79 1l1iA13 ASN 46 HD21 -0.08 0.08 -0.31 -0.04 7.03 6.68 1l1iA13 ASN 46 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.69 1l1iA13 THR 47 H -0.12 0.28 0.33 -0.55 8.28 8.22 1l1iA13 THR 47 HA -0.06 0.14 0.64 -0.75 4.39 4.36 1l1iA13 THR 47 HB -0.06 -0.05 0.14 -0.04 4.32 4.31 1l1iA13 THR 47 HG23 -0.06 0.00 -0.23 -0.04 1.22 0.90 1l1iA13 ALA 48 H -0.09 -0.16 -0.10 -0.55 8.40 7.50 1l1iA13 ALA 48 HA -0.04 0.26 0.33 -0.75 4.34 4.13 1l1iA13 ALA 48 HB3 -0.06 -0.01 -0.04 -0.04 1.41 1.26 1l1iA13 GLN 49 H -0.03 0.52 0.38 -0.55 8.47 8.80 1l1iA13 GLN 49 HA -0.02 0.37 0.69 -0.75 4.36 4.65 1l1iA13 GLN 49 HB2 -0.01 -0.05 0.15 -0.04 2.15 2.20 1l1iA13 GLN 49 HB3 -0.01 -0.05 0.26 -0.04 2.02 2.18 1l1iA13 GLN 49 HG2 -0.01 -0.03 0.11 -0.04 2.40 2.43 1l1iA13 GLN 49 HG3 -0.02 0.19 0.16 -0.04 2.39 2.68 1l1iA13 GLN 49 HE21 -0.01 -0.06 0.05 -0.04 6.97 6.92 1l1iA13 GLN 49 HE22 -0.01 -0.01 0.06 -0.04 7.69 7.70 1l1iA13 THR 50 H -0.03 0.21 -0.22 -0.55 8.28 7.69 1l1iA13 THR 50 HA -0.02 0.01 0.34 -0.75 4.39 3.97 1l1iA13 THR 50 HB -0.01 0.14 -0.21 -0.04 4.32 4.20 1l1iA13 THR 50 HG23 -0.01 -0.00 -0.16 -0.04 1.22 1.01 1l1iA13 CYS 51 H -0.02 0.54 0.29 -0.55 8.50 8.76 1l1iA13 CYS 51 HA -0.02 0.11 0.48 -0.75 4.58 4.40 1l1iA13 CYS 51 HB2 -0.03 0.02 0.21 -0.04 2.97 3.13 1l1iA13 CYS 51 HB3 -0.03 0.09 -0.08 -0.04 2.97 2.91 1l1iA13 THR 52 H -0.01 0.26 0.36 -0.55 8.28 8.33 1l1iA13 THR 52 HA -0.01 0.38 0.83 -0.75 4.39 4.84 1l1iA13 THR 52 HB -0.01 0.05 -0.11 -0.04 4.32 4.21 1l1iA13 THR 52 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.20 1l1iA13 ASN 53 H -0.01 0.61 0.40 -0.55 8.53 8.99 1l1iA13 ASN 53 HA -0.00 0.19 0.51 -0.75 4.76 4.70 1l1iA13 ASN 53 HB2 -0.01 -0.04 -0.24 -0.04 2.88 2.55 1l1iA13 ASN 53 HB3 -0.00 -0.01 0.29 -0.04 2.79 3.03 1l1iA13 ASN 53 HD21 -0.00 -0.07 -0.08 -0.04 7.03 6.83 1l1iA13 ASN 53 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 1l1iA13 SER 54 H -0.01 0.02 -0.27 -0.55 8.46 7.65 1l1iA13 SER 54 HA -0.01 0.67 0.95 -0.75 4.49 5.35 1l1iA13 SER 54 HB2 -0.03 -0.15 -0.05 -0.04 3.95 3.69 1l1iA13 SER 54 HB3 -0.02 -0.06 -0.14 -0.04 3.93 3.66 1l1iA13 LYS 55 H -0.01 -0.00 0.17 -0.55 8.42 8.03 1l1iA13 LYS 55 HA 0.00 0.16 0.90 -0.75 4.32 4.64 1l1iA13 LYS 55 HB2 0.01 -0.12 0.08 -0.04 1.87 1.79 1l1iA13 LYS 55 HB3 0.02 0.01 0.17 -0.04 1.79 1.95 1l1iA13 LYS 55 HG2 0.01 0.11 -0.14 -0.04 1.46 1.40 1l1iA13 LYS 55 HG3 0.01 0.03 -0.13 -0.04 1.46 1.33 1l1iA13 LYS 55 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 1l1iA13 LYS 55 HD3 0.02 -0.03 0.01 -0.04 1.68 1.63 1l1iA13 LYS 55 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.93 1l1iA13 LYS 55 HE3 0.01 0.04 -0.04 -0.04 2.99 2.95 1l1iA13 ASP 56 H -0.01 -0.00 -0.19 -0.55 8.40 7.65 1l1iA13 ASP 56 HA 0.13 0.26 0.67 -0.75 4.63 4.93 1l1iA13 ASP 56 HB2 -0.13 -0.11 0.04 -0.04 2.71 2.48 1l1iA13 ASP 56 HB3 -0.24 0.08 0.15 -0.04 2.70 2.66 1l1iA13 CYS 57 H -0.30 0.24 0.21 -0.55 8.50 8.10 1l1iA13 CYS 57 HA -0.16 0.11 0.29 -0.75 4.58 4.07 1l1iA13 CYS 57 HB2 -0.02 0.27 0.24 -0.04 2.97 3.42 1l1iA13 CYS 57 HB3 -0.04 -0.06 -0.15 -0.04 2.97 2.69 1l1iA13 PHE 58 H -0.34 0.12 0.16 -0.55 8.34 7.72 1l1iA13 PHE 58 HA -0.14 -0.11 0.47 -0.75 4.62 4.08 1l1iA13 PHE 58 HB2 0.02 0.05 0.10 -0.04 3.15 3.27 1l1iA13 PHE 58 HB3 0.08 0.05 0.10 -0.04 3.06 3.25 1l1iA13 PHE 58 HD2 -0.08 0.20 -0.19 -0.04 7.28 7.17 1l1iA13 PHE 58 HE2 -0.04 0.03 0.01 -0.04 7.38 7.34 1l1iA13 PHE 58 HZ 0.01 -0.02 0.00 -0.04 7.32 7.28 1l1iA13 GLU 59 H 0.04 0.07 -0.11 -0.55 8.60 8.05 1l1iA13 GLU 59 HA 0.07 0.39 0.74 -0.75 4.29 4.74 1l1iA13 GLU 59 HB2 0.03 -0.03 0.16 -0.04 2.09 2.21 1l1iA13 GLU 59 HB3 0.07 -0.04 0.03 -0.04 1.99 2.01 1l1iA13 GLU 59 HG2 -0.02 0.01 0.05 -0.04 2.34 2.34 1l1iA13 GLU 59 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.31 1l1iA13 ALA 60 H 0.03 0.25 -0.83 -0.55 8.40 7.31 1l1iA13 ALA 60 HA -0.01 0.18 0.41 -0.75 4.34 4.17 1l1iA13 ALA 60 HB3 -0.01 0.02 -0.36 -0.04 1.41 1.01 1l1iA13 ASN 61 H -0.00 0.99 0.34 -0.55 8.53 9.31 1l1iA13 ASN 61 HA 0.01 -0.02 0.47 -0.75 4.76 4.46 1l1iA13 ASN 61 HB2 -0.00 -0.02 0.13 -0.04 2.88 2.94 1l1iA13 ASN 61 HB3 0.00 -0.05 0.10 -0.04 2.79 2.80 1l1iA13 ASN 61 HD21 -0.00 -0.07 0.09 -0.04 7.03 7.00 1l1iA13 ASN 61 HD22 -0.00 -0.02 0.11 -0.04 7.74 7.79 1l1iA13 THR 62 H -0.01 0.16 -0.07 -0.55 8.28 7.82 1l1iA13 THR 62 HA -0.01 0.17 0.92 -0.75 4.39 4.72 1l1iA13 THR 62 HB -0.01 -0.03 0.24 -0.04 4.32 4.48 1l1iA13 THR 62 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 1l1iA13 CYS 63 H -0.01 0.25 -0.01 -0.55 8.50 8.18 1l1iA13 CYS 63 HA -0.01 0.17 0.74 -0.75 4.58 4.73 1l1iA13 CYS 63 HB2 -0.00 0.06 -0.12 -0.04 2.97 2.88 1l1iA13 CYS 63 HB3 -0.00 0.08 0.08 -0.04 2.97 3.09 1l1iA13 THR 64 H -0.01 0.45 -0.06 -0.55 8.28 8.11 1l1iA13 THR 64 HA -0.01 -0.00 0.88 -0.75 4.39 4.50 1l1iA13 THR 64 HB -0.01 0.01 -0.03 -0.04 4.32 4.25 1l1iA13 THR 64 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.09 1l1iA13 ASP 65 H -0.01 0.06 0.10 -0.55 8.40 8.01 1l1iA13 ASP 65 HA -0.01 0.08 0.33 -0.75 4.63 4.28 1l1iA13 ASP 65 HB2 -0.01 0.07 -0.02 -0.04 2.71 2.71 1l1iA13 ASP 65 HB3 -0.00 0.04 0.21 -0.04 2.70 2.90 1l1iA13 SER 66 H -0.01 0.16 0.01 -0.55 8.46 8.08 1l1iA13 SER 66 HA -0.01 0.24 0.43 -0.75 4.49 4.40 1l1iA13 SER 66 HB2 -0.01 0.08 -0.02 -0.04 3.95 3.96 1l1iA13 SER 66 HB3 -0.01 -0.03 -0.45 -0.04 3.93 3.40 1l1iA13 THR 67 H -0.01 0.37 0.06 -0.55 8.28 8.15 1l1iA13 THR 67 HA -0.02 -0.04 0.84 -0.75 4.39 4.42 1l1iA13 THR 67 HB -0.00 0.02 -0.06 -0.04 4.32 4.24 1l1iA13 THR 67 HG23 0.00 0.05 -0.03 -0.04 1.22 1.21 1l1iA13 ASN 68 H -0.06 -0.10 -0.52 -0.55 8.53 7.30 1l1iA13 ASN 68 HA -0.40 -0.10 0.22 -0.75 4.76 3.73 1l1iA13 ASN 68 HB2 -0.02 -0.02 -0.40 -0.04 2.88 2.40 1l1iA13 ASN 68 HB3 0.09 0.01 0.17 -0.04 2.79 3.03 1l1iA13 ASN 68 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 1l1iA13 ASN 68 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 1l1iA13 CYS 69 H -0.23 0.01 -0.09 -0.55 8.50 7.63 1l1iA13 CYS 69 HA -0.01 0.37 0.68 -0.75 4.58 4.86 1l1iA13 CYS 69 HB2 -0.03 -0.07 -0.27 -0.04 2.97 2.56 1l1iA13 CYS 69 HB3 0.00 -0.11 -0.05 -0.04 2.97 2.77 1l1iA13 TYR 70 H -0.39 0.04 -0.10 -0.55 8.29 7.29 1l1iA13 TYR 70 HA -0.03 0.09 0.69 -0.75 4.56 4.55 1l1iA13 TYR 70 HB2 -0.10 -0.03 0.20 -0.04 3.06 3.09 1l1iA13 TYR 70 HB3 -0.08 -0.01 0.08 -0.04 2.98 2.92 1l1iA13 TYR 70 HD2 -0.43 0.12 -0.01 -0.04 7.15 6.78 1l1iA13 TYR 70 HE2 -0.38 -0.05 0.00 -0.04 6.85 6.39 1l1iA13 LYS 71 H 0.10 0.17 0.32 -0.55 8.42 8.46 1l1iA13 LYS 71 HA 0.06 -0.08 0.33 -0.75 4.32 3.87 1l1iA13 LYS 71 HB2 0.09 -0.07 -0.06 -0.04 1.87 1.78 1l1iA13 LYS 71 HB3 0.09 0.18 0.49 -0.04 1.79 2.51 1l1iA13 LYS 71 HG2 0.04 -0.04 -0.00 -0.04 1.46 1.42 1l1iA13 LYS 71 HG3 0.04 -0.06 0.03 -0.04 1.46 1.43 1l1iA13 LYS 71 HD2 0.05 0.02 0.10 -0.04 1.69 1.81 1l1iA13 LYS 71 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 1l1iA13 LYS 71 HE2 0.07 0.06 0.04 -0.04 2.99 3.12 1l1iA13 LYS 71 HE3 0.05 -0.01 0.03 -0.04 2.99 3.03 1l1iA13 ALA 72 H 0.04 0.06 0.17 -0.55 8.40 8.13 1l1iA13 ALA 72 HA 0.02 0.38 0.88 -0.75 4.34 4.87 1l1iA13 ALA 72 HB3 0.02 -0.01 -0.08 -0.04 1.41 1.29 1l1iA13 THR 73 H 0.01 0.35 0.16 -0.55 8.28 8.26 1l1iA13 THR 73 HA 0.01 0.08 0.62 -0.75 4.39 4.35 1l1iA13 THR 73 HB 0.00 -0.03 0.19 -0.04 4.32 4.44 1l1iA13 THR 73 HG23 0.01 0.00 -0.00 -0.04 1.22 1.19 1l1iA13 ALA 74 H 0.00 0.09 -0.49 -0.55 8.40 7.45 1l1iA13 ALA 74 HA -0.01 0.15 0.73 -0.75 4.34 4.45 1l1iA13 ALA 74 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1l1iA13 CYS 75 H -0.02 0.21 -0.11 -0.55 8.50 8.03 1l1iA13 CYS 75 HA -0.02 0.37 0.95 -0.75 4.58 5.13 1l1iA13 CYS 75 HB2 -0.00 0.03 -0.19 -0.04 2.97 2.76 1l1iA13 CYS 75 HB3 -0.02 -0.08 -0.09 -0.04 2.97 2.74 1l1iA13 THR 76 H -0.03 0.21 -0.10 -0.55 8.28 7.81 1l1iA13 THR 76 HA -0.07 0.13 0.43 -0.75 4.39 4.13 1l1iA13 THR 76 HB -0.03 0.00 0.09 -0.04 4.32 4.35 1l1iA13 THR 76 HG23 -0.02 0.01 0.07 -0.04 1.22 1.24 1l1iA13 ASN 77 H -0.02 -0.07 -0.02 -0.55 8.53 7.86 1l1iA13 ASN 77 HA -0.02 0.26 0.49 -0.75 4.76 4.74 1l1iA13 ASN 77 HB2 -0.01 -0.11 0.02 -0.04 2.88 2.74 1l1iA13 ASN 77 HB3 -0.00 0.01 0.19 -0.04 2.79 2.95 1l1iA13 ASN 77 HD21 -0.01 -0.11 -0.16 -0.04 7.03 6.70 1l1iA13 ASN 77 HD22 -0.02 0.04 -0.11 -0.04 7.74 7.61 1l1iA13 SER 78 H -0.02 0.02 -0.05 -0.55 8.46 7.86 1l1iA13 SER 78 HA -0.01 0.23 0.85 -0.75 4.49 4.80 1l1iA13 SER 78 HB2 -0.01 0.02 0.01 -0.04 3.95 3.93 1l1iA13 SER 78 HB3 -0.01 0.10 -0.29 -0.04 3.93 3.69 1l1iA13 SER 79 H -0.01 0.48 0.50 -0.55 8.46 8.89 1l1iA13 SER 79 HA 0.01 0.23 0.72 -0.75 4.49 4.70 1l1iA13 SER 79 HB2 -0.00 -0.17 0.07 -0.04 3.95 3.80 1l1iA13 SER 79 HB3 0.01 0.05 0.15 -0.04 3.93 4.10 1l1iA13 GLY 80 H 0.03 0.25 0.17 -0.55 8.43 8.34 1l1iA13 GLY 80 HA2 0.15 0.10 0.31 -0.51 4.01 4.05 1l1iA13 GLY 80 HA3 -0.12 -0.14 0.49 -0.51 4.01 3.73 1l1iA13 CYS 81 H 0.03 0.17 -0.38 -0.55 8.50 7.77 1l1iA13 CYS 81 HA 0.06 0.20 0.78 -0.75 4.58 4.87 1l1iA13 CYS 81 HB2 0.02 -0.08 -0.03 -0.04 2.97 2.83 1l1iA13 CYS 81 HB3 0.01 0.25 -0.06 -0.04 2.97 3.13 1l1iA13 PRO 82 HA 0.05 0.13 0.50 -0.51 4.44 4.61 1l1iA13 PRO 82 HB2 0.04 -0.15 0.21 -0.04 2.28 2.33 1l1iA13 PRO 82 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 1l1iA13 PRO 82 HG2 0.03 0.08 0.16 -0.04 2.03 2.25 1l1iA13 PRO 82 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 1l1iA13 PRO 82 HD2 0.03 0.15 0.24 -0.04 3.68 4.06 1l1iA13 PRO 82 HD3 0.05 0.16 0.32 -0.04 3.65 4.14 1l1iA13 GLY 83 H 0.01 0.14 0.12 -0.55 8.43 8.15 1l1iA13 GLY 83 HA2 -0.04 -0.08 0.29 -0.51 4.01 3.67 1l1iA13 GLY 83 HA3 -0.06 0.45 0.42 -0.51 4.01 4.30 1l1iA13 HIS 84 H 0.07 -0.09 -0.49 -0.55 8.41 7.35 1l1iA13 HIS 84 HA 0.01 0.16 0.39 -0.75 4.63 4.43 1l1iA13 HIS 84 HB2 0.01 0.16 -0.27 -0.04 3.26 3.12 1l1iA13 HIS 84 HB3 0.00 -0.06 0.01 -0.04 3.20 3.11 1l1iA13 HIS 84 HD2 0.00 0.00 -0.01 -0.04 6.97 6.92 1l1iA13 HIS 84 HE1 0.00 -0.06 0.05 -0.04 7.75 7.70